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 3isq_1_A DATA FIRST_RESID 9 DATA SEQUENCE AKPERGRFLH FHSVTFWVGN AKQAASFYCS KMGFEPLAYR GLETGSREVV DATA SEQUENCE SHVIKQGKIV FVLSSALNPW NKEMGDHLVK HGDGVKDIAF EVEDCDYIVQ DATA SEQUENCE KARERGAKIM REPWVEQDKF GKVKFAVLQT YGDTTHTLVE KMNYIGQFLP DATA SEQUENCE GYEAPAFMDP LLPKLPKCSL EMIDHIVGNQ PDQEMVSASE WYLKNLQFHR DATA SEQUENCE FWSVDDTQVH TEYSSLRSIV VANYEESIKM PINEPAPGKK KSQIQEYVDY DATA SEQUENCE NGGAGVQHIA LKTEDIITAI RHLRERGLEF LSVPSTYYKQ LREKLKTAKI DATA SEQUENCE KVKENIDALE ELKILVDYDE KGYLLQIFTK PVQDRPTLFL EVIQRHNHQG DATA SEQUENCE FGAGNFNSLF KAFEEEQNLR GNLTNM 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.527 177.584 -0.095 0.000 1.274 9 A CA 0.000 52.048 52.037 0.018 0.000 0.836 9 A CB 0.000 19.012 19.000 0.020 0.000 0.831 10 K N 3.144 123.351 120.400 -0.321 0.000 2.379 10 K HA 0.446 4.764 4.320 -0.003 0.000 0.284 10 K C -2.198 174.174 176.600 -0.380 0.000 1.044 10 K CA -1.264 54.542 56.287 -0.801 0.000 0.974 10 K CB 0.260 32.252 32.500 -0.846 0.000 0.962 10 K HN 0.442 nan 8.250 nan 0.000 0.474 11 P HA -0.053 nan 4.420 nan 0.000 0.264 11 P C 0.208 177.426 177.300 -0.136 0.000 1.183 11 P CA -0.038 63.015 63.100 -0.078 0.000 0.763 11 P CB 0.891 32.622 31.700 0.051 0.000 0.807 12 E N 1.585 121.729 120.200 -0.093 0.000 2.085 12 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 12 E C 0.769 177.177 176.600 -0.320 0.000 0.994 12 E CA 1.342 57.642 56.400 -0.166 0.000 0.801 12 E CB -0.095 29.546 29.700 -0.098 0.000 0.743 12 E HN 0.486 nan 8.360 nan 0.000 0.453 13 R N -2.756 117.401 120.500 -0.571 0.000 2.817 13 R HA 0.570 4.908 4.340 -0.003 0.000 0.268 13 R C -0.077 175.891 176.300 -0.555 0.000 1.027 13 R CA -0.136 55.510 56.100 -0.756 0.000 0.928 13 R CB 2.376 31.903 30.300 -1.287 0.000 1.228 13 R HN 0.398 nan 8.270 nan 0.000 0.469 14 G N 1.149 109.749 108.800 -0.334 0.000 2.705 14 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.686 14 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.686 14 G C -1.244 173.567 174.900 -0.147 0.000 1.285 14 G CA -0.436 44.575 45.100 -0.149 0.000 0.800 14 G HN 0.620 nan 8.290 nan 0.000 0.611 15 R N -0.106 120.257 120.500 -0.228 0.000 2.566 15 R HA 0.597 4.935 4.340 -0.003 0.000 0.271 15 R C -1.305 174.808 176.300 -0.311 0.000 1.071 15 R CA -0.985 55.017 56.100 -0.164 0.000 0.915 15 R CB 0.949 31.195 30.300 -0.090 0.000 1.228 15 R HN 0.490 nan 8.270 nan 0.000 0.449 16 F N 5.467 125.372 119.950 -0.076 0.000 2.334 16 F HA 0.290 4.815 4.527 -0.004 0.000 0.367 16 F C 1.159 176.839 175.800 -0.200 0.000 1.115 16 F CA -0.583 57.334 58.000 -0.138 0.000 1.116 16 F CB 1.120 39.958 39.000 -0.270 0.000 1.230 16 F HN 0.384 nan 8.300 nan 0.000 0.484 17 L N 2.467 123.675 121.223 -0.025 0.000 2.007 17 L HA 0.011 4.349 4.340 -0.003 0.000 0.205 17 L C 0.569 177.236 176.870 -0.338 0.000 1.073 17 L CA 1.045 55.795 54.840 -0.150 0.000 0.744 17 L CB -0.144 41.896 42.059 -0.032 0.000 0.898 17 L HN 0.568 nan 8.230 nan 0.000 0.435 18 H N -2.956 116.149 119.070 0.059 0.000 3.003 18 H HA 0.269 4.823 4.556 -0.003 0.000 0.327 18 H C -1.153 174.279 175.328 0.173 0.000 1.353 18 H CA -1.210 54.872 56.048 0.058 0.000 1.142 18 H CB 1.162 30.999 29.762 0.124 0.000 1.864 18 H HN -0.244 nan 8.280 nan 0.000 0.529 19 F N 1.862 122.077 119.950 0.440 0.000 2.608 19 F HA -0.040 4.484 4.527 -0.003 0.000 0.380 19 F C 2.162 178.180 175.800 0.363 0.000 1.083 19 F CA 0.732 58.997 58.000 0.441 0.000 1.266 19 F CB 0.384 39.572 39.000 0.314 0.000 1.076 19 F HN 0.540 nan 8.300 nan 0.000 0.574 20 H N 1.195 120.534 119.070 0.449 0.000 2.388 20 H HA 0.126 4.681 4.556 -0.003 0.000 0.304 20 H C 0.217 175.725 175.328 0.300 0.000 1.049 20 H CA 1.261 57.497 56.048 0.313 0.000 1.371 20 H CB 0.667 30.577 29.762 0.246 0.000 1.436 20 H HN 0.586 nan 8.280 nan 0.000 0.544 21 S N -0.528 115.382 115.700 0.351 0.000 2.611 21 S HA 0.425 4.893 4.470 -0.003 0.000 0.270 21 S C -1.569 173.178 174.600 0.246 0.000 1.131 21 S CA -0.874 57.503 58.200 0.295 0.000 0.826 21 S CB 2.074 65.505 63.200 0.385 0.000 1.095 21 S HN -0.003 nan 8.310 nan 0.000 0.461 22 V N 1.413 121.452 119.914 0.209 0.000 2.487 22 V HA 0.673 4.792 4.120 -0.003 0.000 0.298 22 V C -0.364 175.716 176.094 -0.024 0.000 1.028 22 V CA -0.395 61.881 62.300 -0.040 0.000 0.860 22 V CB 1.844 33.496 31.823 -0.284 0.000 0.991 22 V HN 1.023 nan 8.190 nan 0.000 0.427 23 T N 5.534 120.011 114.554 -0.128 0.000 2.771 23 T HA 0.652 5.001 4.350 -0.003 0.000 0.281 23 T C -0.641 173.961 174.700 -0.164 0.000 0.982 23 T CA -0.008 62.096 62.100 0.006 0.000 0.978 23 T CB 0.438 69.330 68.868 0.040 0.000 0.930 23 T HN 0.323 nan 8.240 nan 0.000 0.447 24 F N 1.712 121.617 119.950 -0.075 0.000 2.443 24 F HA 0.503 5.029 4.527 -0.003 0.000 0.335 24 F C -0.413 175.510 175.800 0.206 0.000 1.104 24 F CA -1.143 56.829 58.000 -0.047 0.000 1.013 24 F CB 1.388 40.336 39.000 -0.085 0.000 1.136 24 F HN 0.432 nan 8.300 nan 0.000 0.470 25 W N 4.582 125.917 121.300 0.058 0.000 2.314 25 W HA 0.596 5.252 4.660 -0.006 0.000 0.310 25 W C -0.633 175.948 176.519 0.103 0.000 1.075 25 W CA -1.358 55.999 57.345 0.020 0.000 1.253 25 W CB 1.041 30.406 29.460 -0.159 0.000 1.238 25 W HN 0.287 nan 8.180 nan 0.000 0.440 26 V N 0.780 120.853 119.914 0.264 0.000 3.141 26 V HA 0.896 5.015 4.120 -0.003 0.000 0.312 26 V C 0.716 176.866 176.094 0.093 0.000 1.157 26 V CA -0.480 61.925 62.300 0.176 0.000 1.041 26 V CB 1.524 33.433 31.823 0.144 0.000 1.071 26 V HN 0.570 nan 8.190 nan 0.000 0.441 27 G N 0.631 109.468 108.800 0.061 0.000 2.421 27 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.217 27 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.217 27 G C 0.550 175.451 174.900 0.002 0.000 1.143 27 G CA 0.887 45.998 45.100 0.019 0.000 0.784 27 G HN 0.855 nan 8.290 nan 0.000 0.541 28 N N -0.393 118.312 118.700 0.008 0.000 2.675 28 N HA 0.407 5.146 4.740 -0.003 0.000 0.254 28 N C 0.997 176.514 175.510 0.010 0.000 1.224 28 N CA 0.168 53.219 53.050 0.002 0.000 0.777 28 N CB 1.177 39.651 38.487 -0.020 0.000 1.256 28 N HN 0.001 nan 8.380 nan 0.000 0.531 29 A N 3.124 125.977 122.820 0.055 0.000 1.908 29 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 29 A C 2.054 179.578 177.584 -0.099 0.000 1.181 29 A CA 1.509 53.601 52.037 0.092 0.000 0.627 29 A CB -0.282 18.878 19.000 0.267 0.000 0.818 29 A HN 0.671 nan 8.150 nan 0.000 0.445 30 K N -0.515 119.769 120.400 -0.194 0.000 2.032 30 K HA -0.227 4.091 4.320 -0.003 0.000 0.209 30 K C 2.237 178.700 176.600 -0.228 0.000 1.048 30 K CA 1.844 57.857 56.287 -0.457 0.000 0.927 30 K CB -0.250 32.155 32.500 -0.158 0.000 0.712 30 K HN 0.649 nan 8.250 nan 0.000 0.441 31 Q N -0.396 119.343 119.800 -0.102 0.000 2.119 31 Q HA -0.111 4.228 4.340 -0.003 0.000 0.201 31 Q C 2.092 178.080 176.000 -0.020 0.000 0.972 31 Q CA 1.270 57.044 55.803 -0.049 0.000 0.847 31 Q CB -0.070 28.644 28.738 -0.041 0.000 0.903 31 Q HN 0.424 nan 8.270 nan 0.000 0.433 32 A N 1.172 123.977 122.820 -0.025 0.000 1.898 32 A HA -0.080 4.239 4.320 -0.003 0.000 0.216 32 A C 2.315 179.976 177.584 0.128 0.000 1.181 32 A CA 1.474 53.529 52.037 0.031 0.000 0.620 32 A CB -0.732 18.292 19.000 0.040 0.000 0.819 32 A HN 0.381 nan 8.150 nan 0.000 0.442 33 A N -0.796 122.046 122.820 0.037 0.000 1.933 33 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 33 A C 2.467 180.098 177.584 0.078 0.000 1.175 33 A CA 2.175 54.248 52.037 0.060 0.000 0.628 33 A CB -0.970 18.012 19.000 -0.028 0.000 0.814 33 A HN 0.539 nan 8.150 nan 0.000 0.444 34 S N -1.547 114.173 115.700 0.033 0.000 2.370 34 S HA -0.179 4.289 4.470 -0.003 0.000 0.226 34 S C 1.732 176.370 174.600 0.063 0.000 1.033 34 S CA 1.675 59.904 58.200 0.049 0.000 1.011 34 S CB -0.529 62.692 63.200 0.035 0.000 0.852 34 S HN 0.576 nan 8.310 nan 0.000 0.457 35 F N 1.086 120.978 119.950 -0.097 0.000 2.046 35 F HA -0.121 4.404 4.527 -0.003 0.000 0.297 35 F C 1.885 177.565 175.800 -0.199 0.000 1.123 35 F CA 1.885 59.769 58.000 -0.194 0.000 1.199 35 F CB -0.826 37.971 39.000 -0.340 0.000 0.972 35 F HN 0.276 nan 8.300 nan 0.000 0.474 36 Y N -0.522 119.799 120.300 0.036 0.000 2.224 36 Y HA -0.238 4.310 4.550 -0.003 0.000 0.289 36 Y C 2.777 178.685 175.900 0.013 0.000 1.146 36 Y CA 1.469 59.524 58.100 -0.074 0.000 1.182 36 Y CB -1.313 37.005 38.460 -0.236 0.000 0.983 36 Y HN 0.173 nan 8.280 nan 0.000 0.524 37 C N -0.637 118.755 119.300 0.155 0.000 2.453 37 C HA -0.171 4.287 4.460 -0.003 0.000 0.277 37 C C 3.007 178.022 174.990 0.042 0.000 1.262 37 C CA 1.540 60.645 59.018 0.145 0.000 1.718 37 C CB -1.306 26.492 27.740 0.095 0.000 2.031 37 C HN 0.686 nan 8.230 nan 0.000 0.480 38 S N 0.521 116.197 115.700 -0.040 0.000 2.395 38 S HA -0.059 4.409 4.470 -0.003 0.000 0.225 38 S C 1.730 176.245 174.600 -0.142 0.000 1.027 38 S CA 0.957 59.108 58.200 -0.080 0.000 0.965 38 S CB -0.313 62.842 63.200 -0.076 0.000 0.812 38 S HN 0.561 nan 8.310 nan 0.000 0.482 39 K N 0.519 120.742 120.400 -0.294 0.000 2.211 39 K HA 0.302 4.620 4.320 -0.003 0.000 0.201 39 K C 1.527 178.027 176.600 -0.166 0.000 1.052 39 K CA 0.721 56.793 56.287 -0.358 0.000 0.973 39 K CB -0.099 31.891 32.500 -0.850 0.000 0.766 39 K HN 0.478 nan 8.250 nan 0.000 0.466 40 M N -0.947 118.630 119.600 -0.038 0.000 2.306 40 M HA 0.162 4.640 4.480 -0.003 0.000 0.292 40 M C 0.369 176.756 176.300 0.145 0.000 1.018 40 M CA 0.212 55.600 55.300 0.147 0.000 1.007 40 M CB 1.468 34.286 32.600 0.364 0.000 1.510 40 M HN 0.285 nan 8.290 nan 0.000 0.537 41 G N 1.320 110.172 108.800 0.086 0.000 2.132 41 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.234 41 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.234 41 G C -0.127 174.696 174.900 -0.128 0.000 0.989 41 G CA -0.382 44.696 45.100 -0.036 0.000 0.676 41 G HN 0.364 nan 8.290 nan 0.000 0.522 42 F N 0.706 120.622 119.950 -0.056 0.000 2.378 42 F HA 0.618 5.143 4.527 -0.002 0.000 0.319 42 F C 1.077 176.842 175.800 -0.058 0.000 1.155 42 F CA 0.022 57.976 58.000 -0.076 0.000 1.157 42 F CB 0.736 39.691 39.000 -0.075 0.000 1.252 42 F HN 0.114 nan 8.300 nan 0.000 0.550 43 E N 0.979 121.251 120.200 0.120 0.000 2.343 43 E HA 0.350 4.698 4.350 -0.003 0.000 0.270 43 E C -2.646 173.990 176.600 0.059 0.000 0.895 43 E CA -2.350 54.078 56.400 0.047 0.000 0.767 43 E CB 1.913 31.604 29.700 -0.014 0.000 1.248 43 E HN 0.168 nan 8.360 nan 0.000 0.440 44 P HA -0.021 nan 4.420 nan 0.000 0.268 44 P C -0.433 176.880 177.300 0.020 0.000 1.204 44 P CA 0.024 63.152 63.100 0.046 0.000 0.768 44 P CB 0.656 32.383 31.700 0.044 0.000 0.842 45 L N 3.244 124.469 121.223 0.003 0.000 2.600 45 L HA 0.635 4.973 4.340 -0.003 0.000 0.213 45 L C 0.220 177.092 176.870 0.005 0.000 1.045 45 L CA 0.884 55.706 54.840 -0.029 0.000 0.863 45 L CB -0.129 41.858 42.059 -0.120 0.000 1.189 45 L HN 0.424 nan 8.230 nan 0.000 0.484 46 A N -1.863 120.963 122.820 0.010 0.000 2.586 46 A HA 0.597 4.915 4.320 -0.003 0.000 0.290 46 A C -2.152 175.573 177.584 0.235 0.000 1.086 46 A CA -0.269 51.842 52.037 0.124 0.000 0.665 46 A CB 0.656 19.727 19.000 0.119 0.000 1.279 46 A HN 0.141 nan 8.150 nan 0.000 0.423 47 Y N 0.348 120.745 120.300 0.160 0.000 2.519 47 Y HA 0.692 5.241 4.550 -0.002 0.000 0.336 47 Y C -0.635 175.341 175.900 0.127 0.000 1.089 47 Y CA -0.528 57.622 58.100 0.083 0.000 1.025 47 Y CB 1.547 39.997 38.460 -0.016 0.000 1.318 47 Y HN 1.024 nan 8.280 nan 0.000 0.452 48 R N 3.559 123.649 120.500 -0.684 0.000 2.725 48 R HA 0.987 5.325 4.340 -0.003 0.000 0.277 48 R C -1.010 174.636 176.300 -1.090 0.000 0.987 48 R CA -0.614 55.046 56.100 -0.734 0.000 0.901 48 R CB 2.238 32.237 30.300 -0.501 0.000 1.207 48 R HN 1.039 nan 8.270 nan 0.000 0.463 49 G N 0.872 109.254 108.800 -0.695 0.000 2.348 49 G HA2 0.142 4.100 3.960 -0.003 0.000 0.296 49 G HA3 0.142 4.100 3.960 -0.003 0.000 0.296 49 G C 0.036 174.870 174.900 -0.110 0.000 1.258 49 G CA -0.854 44.011 45.100 -0.391 0.000 0.868 49 G HN 0.455 nan 8.290 nan 0.000 0.488 50 L N 0.055 121.280 121.223 0.002 0.000 2.081 50 L HA -0.087 4.251 4.340 -0.003 0.000 0.212 50 L C 2.656 179.556 176.870 0.049 0.000 1.080 50 L CA 1.862 56.714 54.840 0.021 0.000 0.754 50 L CB -0.278 41.804 42.059 0.037 0.000 0.893 50 L HN 0.600 nan 8.230 nan 0.000 0.433 51 E N -0.873 119.398 120.200 0.118 0.000 2.347 51 E HA -0.129 4.219 4.350 -0.003 0.000 0.196 51 E C 1.789 178.452 176.600 0.105 0.000 1.008 51 E CA 1.323 57.796 56.400 0.121 0.000 0.852 51 E CB -0.155 29.641 29.700 0.160 0.000 0.783 51 E HN 0.515 nan 8.360 nan 0.000 0.505 52 T N -4.174 110.426 114.554 0.077 0.000 3.044 52 T HA 0.403 4.752 4.350 -0.003 0.000 0.260 52 T C 1.439 176.134 174.700 -0.009 0.000 1.019 52 T CA 0.138 62.262 62.100 0.039 0.000 0.921 52 T CB 0.637 69.516 68.868 0.019 0.000 1.053 52 T HN 0.203 nan 8.240 nan 0.000 0.533 53 G N 0.945 109.735 108.800 -0.017 0.000 2.157 53 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.239 53 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.239 53 G C 0.147 175.010 174.900 -0.060 0.000 0.982 53 G CA 0.080 45.162 45.100 -0.029 0.000 0.650 53 G HN 0.888 nan 8.290 nan 0.000 0.527 54 S N 0.076 115.717 115.700 -0.097 0.000 2.409 54 S HA 0.572 5.041 4.470 -0.003 0.000 0.308 54 S C 1.493 176.032 174.600 -0.102 0.000 1.080 54 S CA -0.353 57.771 58.200 -0.127 0.000 1.081 54 S CB 0.352 63.430 63.200 -0.203 0.000 1.009 54 S HN 0.420 nan 8.310 nan 0.000 0.502 55 R N 2.800 123.253 120.500 -0.078 0.000 2.334 55 R HA 0.165 4.503 4.340 -0.003 0.000 0.212 55 R C 0.717 176.978 176.300 -0.064 0.000 0.897 55 R CA 0.310 56.374 56.100 -0.059 0.000 1.056 55 R CB 0.279 30.554 30.300 -0.041 0.000 1.046 55 R HN 0.490 nan 8.270 nan 0.000 0.513 56 E N -0.161 119.990 120.200 -0.081 0.000 2.290 56 E HA 0.101 4.450 4.350 -0.003 0.000 0.197 56 E C -0.168 176.363 176.600 -0.115 0.000 0.948 56 E CA 0.442 56.788 56.400 -0.089 0.000 0.895 56 E CB 0.929 30.576 29.700 -0.089 0.000 0.865 56 E HN -0.127 nan 8.360 nan 0.000 0.486 57 V N 1.003 120.842 119.914 -0.125 0.000 2.638 57 V HA 0.385 4.504 4.120 -0.003 0.000 0.306 57 V C -0.887 175.125 176.094 -0.137 0.000 1.052 57 V CA -1.062 61.153 62.300 -0.141 0.000 0.885 57 V CB 2.189 33.925 31.823 -0.145 0.000 0.999 57 V HN -0.073 nan 8.190 nan 0.000 0.424 58 V N 4.181 124.029 119.914 -0.110 0.000 2.532 58 V HA 0.807 4.926 4.120 -0.003 0.000 0.295 58 V C -0.124 175.932 176.094 -0.063 0.000 1.041 58 V CA 0.244 62.466 62.300 -0.130 0.000 0.926 58 V CB 2.163 33.971 31.823 -0.024 0.000 0.992 58 V HN 0.990 nan 8.190 nan 0.000 0.457 59 S N 4.381 119.998 115.700 -0.138 0.000 2.571 59 S HA 0.591 5.060 4.470 -0.003 0.000 0.284 59 S C -1.371 173.229 174.600 0.001 0.000 1.128 59 S CA -0.469 57.761 58.200 0.051 0.000 0.970 59 S CB 1.295 64.627 63.200 0.219 0.000 1.039 59 S HN 0.916 nan 8.310 nan 0.000 0.485 60 H N 0.766 119.950 119.070 0.190 0.000 2.504 60 H HA 0.544 5.098 4.556 -0.003 0.000 0.322 60 H C -0.560 174.825 175.328 0.096 0.000 1.055 60 H CA -0.393 55.788 56.048 0.220 0.000 1.231 60 H CB 0.922 30.801 29.762 0.195 0.000 1.417 60 H HN 0.300 nan 8.280 nan 0.000 0.472 61 V N 5.817 125.792 119.914 0.103 0.000 2.427 61 V HA 0.369 4.487 4.120 -0.003 0.000 0.286 61 V C 0.302 176.350 176.094 -0.076 0.000 1.034 61 V CA -0.652 61.572 62.300 -0.128 0.000 0.893 61 V CB 0.795 32.281 31.823 -0.562 0.000 0.982 61 V HN 0.685 nan 8.190 nan 0.000 0.452 62 I N 1.601 122.133 120.570 -0.063 0.000 2.934 62 I HA 0.842 5.011 4.170 -0.003 0.000 0.306 62 I C -0.881 175.281 176.117 0.076 0.000 1.110 62 I CA -0.995 60.318 61.300 0.021 0.000 1.019 62 I CB 2.413 40.437 38.000 0.040 0.000 1.227 62 I HN 0.611 nan 8.210 nan 0.000 0.434 63 K N 2.799 123.303 120.400 0.173 0.000 2.502 63 K HA 0.500 4.818 4.320 -0.003 0.000 0.257 63 K C -1.774 174.794 176.600 -0.053 0.000 0.938 63 K CA -0.576 55.767 56.287 0.093 0.000 0.819 63 K CB 2.599 35.086 32.500 -0.021 0.000 1.333 63 K HN 0.845 nan 8.250 nan 0.000 0.434 64 Q N 2.538 122.142 119.800 -0.326 0.000 2.275 64 Q HA 0.386 4.724 4.340 -0.003 0.000 0.258 64 Q C -0.065 175.730 176.000 -0.342 0.000 0.960 64 Q CA 0.195 55.683 55.803 -0.525 0.000 0.801 64 Q CB 1.595 29.642 28.738 -1.152 0.000 1.302 64 Q HN 0.930 nan 8.270 nan 0.000 0.433 65 G N 3.607 112.275 108.800 -0.221 0.000 2.591 65 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.298 65 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.298 65 G C 0.310 175.138 174.900 -0.120 0.000 1.195 65 G CA 0.547 45.556 45.100 -0.153 0.000 0.989 65 G HN 0.664 nan 8.290 nan 0.000 0.551 66 K N 0.138 120.474 120.400 -0.106 0.000 2.426 66 K HA 0.276 4.595 4.320 -0.003 0.000 0.193 66 K C 0.954 177.519 176.600 -0.059 0.000 1.028 66 K CA 0.052 56.294 56.287 -0.076 0.000 1.047 66 K CB 0.205 32.655 32.500 -0.084 0.000 0.821 66 K HN 0.451 nan 8.250 nan 0.000 0.513 67 I N 2.044 122.559 120.570 -0.092 0.000 2.533 67 I HA -0.010 4.158 4.170 -0.003 0.000 0.284 67 I C -0.294 175.817 176.117 -0.011 0.000 1.109 67 I CA -0.184 61.080 61.300 -0.061 0.000 1.412 67 I CB 0.751 38.656 38.000 -0.157 0.000 1.396 67 I HN -0.282 nan 8.210 nan 0.000 0.543 68 V N 7.418 127.367 119.914 0.059 0.000 2.483 68 V HA 0.421 4.540 4.120 -0.003 0.000 0.297 68 V C -0.480 175.792 176.094 0.297 0.000 1.027 68 V CA -0.564 61.785 62.300 0.081 0.000 0.855 68 V CB 1.444 33.285 31.823 0.030 0.000 0.995 68 V HN 0.327 nan 8.190 nan 0.000 0.424 69 F N 3.581 123.511 119.950 -0.033 0.000 2.469 69 F HA 0.670 5.196 4.527 -0.002 0.000 0.332 69 F C 0.077 175.831 175.800 -0.077 0.000 1.103 69 F CA -1.566 56.396 58.000 -0.065 0.000 0.979 69 F CB 2.085 40.832 39.000 -0.422 0.000 1.137 69 F HN 0.145 nan 8.300 nan 0.000 0.463 70 V N 5.330 125.385 119.914 0.236 0.000 2.378 70 V HA 0.381 4.499 4.120 -0.003 0.000 0.288 70 V C -0.486 175.744 176.094 0.227 0.000 1.016 70 V CA -0.675 61.729 62.300 0.174 0.000 0.840 70 V CB 1.618 33.567 31.823 0.210 0.000 0.994 70 V HN 0.334 nan 8.190 nan 0.000 0.431 71 L N 4.264 125.587 121.223 0.166 0.000 2.280 71 L HA 0.605 4.943 4.340 -0.003 0.000 0.287 71 L C 0.204 177.208 176.870 0.224 0.000 1.023 71 L CA 0.340 55.276 54.840 0.159 0.000 0.819 71 L CB 1.130 43.232 42.059 0.072 0.000 1.212 71 L HN 0.633 nan 8.230 nan 0.000 0.420 72 S N 1.606 117.447 115.700 0.236 0.000 2.513 72 S HA 0.800 5.268 4.470 -0.003 0.000 0.299 72 S C -0.301 174.323 174.600 0.041 0.000 1.087 72 S CA -0.497 57.794 58.200 0.151 0.000 1.012 72 S CB 2.347 65.647 63.200 0.167 0.000 1.044 72 S HN 0.587 nan 8.310 nan 0.000 0.485 73 S N 1.209 116.891 115.700 -0.030 0.000 2.599 73 S HA 0.775 5.243 4.470 -0.003 0.000 0.287 73 S C -0.343 174.155 174.600 -0.170 0.000 1.105 73 S CA -0.760 57.380 58.200 -0.100 0.000 0.899 73 S CB 1.675 64.865 63.200 -0.017 0.000 1.100 73 S HN 0.942 nan 8.310 nan 0.000 0.482 74 A N 1.042 123.738 122.820 -0.207 0.000 2.462 74 A HA 0.455 4.773 4.320 -0.003 0.000 0.243 74 A C 0.681 178.198 177.584 -0.113 0.000 1.076 74 A CA -0.147 51.781 52.037 -0.182 0.000 0.773 74 A CB -0.242 18.649 19.000 -0.182 0.000 1.010 74 A HN 0.867 nan 8.150 nan 0.000 0.493 75 L N 1.237 122.403 121.223 -0.096 0.000 2.416 75 L HA 0.066 4.404 4.340 -0.003 0.000 0.216 75 L C 0.509 177.342 176.870 -0.063 0.000 1.098 75 L CA 0.478 55.280 54.840 -0.064 0.000 0.840 75 L CB -0.161 41.867 42.059 -0.052 0.000 0.981 75 L HN 0.760 nan 8.230 nan 0.000 0.462 76 N N -0.611 118.047 118.700 -0.070 0.000 2.384 76 N HA 0.361 5.100 4.740 -0.003 0.000 0.301 76 N C -2.484 172.974 175.510 -0.087 0.000 1.133 76 N CA -1.497 51.519 53.050 -0.056 0.000 0.853 76 N CB 0.964 39.435 38.487 -0.026 0.000 1.241 76 N HN -0.209 nan 8.380 nan 0.000 0.502 77 P HA -0.062 nan 4.420 nan 0.000 0.267 77 P C -0.755 176.502 177.300 -0.071 0.000 1.200 77 P CA 0.293 63.242 63.100 -0.252 0.000 0.772 77 P CB 0.106 31.666 31.700 -0.232 0.000 0.855 78 W N -0.944 120.340 121.300 -0.027 0.000 4.435 78 W HA -0.204 4.456 4.660 -0.001 0.000 0.351 78 W C 0.447 176.947 176.519 -0.032 0.000 1.319 78 W CA -0.247 57.083 57.345 -0.024 0.000 0.791 78 W CB -2.188 27.261 29.460 -0.020 0.000 2.419 78 W HN 0.373 nan 8.180 nan 0.000 1.406 79 N N 1.918 120.672 118.700 0.090 0.000 2.438 79 N HA 0.025 4.763 4.740 -0.003 0.000 0.267 79 N C 1.334 176.876 175.510 0.053 0.000 1.222 79 N CA 1.016 54.083 53.050 0.028 0.000 0.930 79 N CB 1.109 39.555 38.487 -0.069 0.000 1.083 79 N HN 0.260 nan 8.380 nan 0.000 0.476 80 K N 4.074 124.512 120.400 0.063 0.000 2.001 80 K HA -0.137 4.181 4.320 -0.003 0.000 0.208 80 K C 1.616 178.263 176.600 0.078 0.000 1.048 80 K CA 1.641 57.976 56.287 0.080 0.000 0.932 80 K CB -0.203 32.335 32.500 0.063 0.000 0.715 80 K HN 0.701 nan 8.250 nan 0.000 0.437 81 E N -0.421 119.813 120.200 0.057 0.000 2.047 81 E HA -0.153 4.196 4.350 -0.003 0.000 0.191 81 E C 1.975 178.658 176.600 0.139 0.000 0.987 81 E CA 1.449 57.921 56.400 0.121 0.000 0.799 81 E CB -0.047 29.730 29.700 0.127 0.000 0.752 81 E HN 0.340 nan 8.360 nan 0.000 0.449 82 M N -0.251 119.278 119.600 -0.118 0.000 2.236 82 M HA 0.015 4.494 4.480 -0.003 0.000 0.266 82 M C 2.371 178.676 176.300 0.008 0.000 1.070 82 M CA 1.258 56.389 55.300 -0.282 0.000 1.137 82 M CB -0.139 32.067 32.600 -0.657 0.000 1.378 82 M HN 0.229 nan 8.290 nan 0.000 0.426 83 G N 0.540 109.347 108.800 0.012 0.000 2.421 83 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.216 83 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.216 83 G C 0.992 175.963 174.900 0.117 0.000 1.171 83 G CA 1.059 46.191 45.100 0.053 0.000 0.775 83 G HN 0.317 nan 8.290 nan 0.000 0.543 84 D N -0.400 120.087 120.400 0.144 0.000 2.123 84 D HA -0.112 4.527 4.640 -0.003 0.000 0.196 84 D C 2.092 178.508 176.300 0.193 0.000 0.992 84 D CA 0.871 54.958 54.000 0.145 0.000 0.833 84 D CB -0.497 40.385 40.800 0.136 0.000 0.954 84 D HN 0.347 nan 8.370 nan 0.000 0.455 85 H N 0.208 119.412 119.070 0.223 0.000 2.387 85 H HA -0.089 4.465 4.556 -0.004 0.000 0.299 85 H C 2.146 177.665 175.328 0.317 0.000 1.090 85 H CA 0.812 57.075 56.048 0.358 0.000 1.332 85 H CB -0.185 29.902 29.762 0.542 0.000 1.386 85 H HN 0.085 nan 8.280 nan 0.000 0.516 86 L N 0.534 121.980 121.223 0.371 0.000 2.056 86 L HA -0.117 4.221 4.340 -0.003 0.000 0.207 86 L C 2.600 179.542 176.870 0.122 0.000 1.078 86 L CA 1.115 56.103 54.840 0.246 0.000 0.749 86 L CB -0.794 41.359 42.059 0.157 0.000 0.901 86 L HN 0.053 nan 8.230 nan 0.000 0.433 87 V N -0.198 119.762 119.914 0.078 0.000 2.427 87 V HA -0.275 3.844 4.120 -0.003 0.000 0.248 87 V C 2.602 178.674 176.094 -0.035 0.000 1.051 87 V CA 1.968 64.282 62.300 0.024 0.000 1.048 87 V CB -0.687 31.153 31.823 0.028 0.000 0.666 87 V HN 0.513 nan 8.190 nan 0.000 0.456 88 K N -0.684 119.661 120.400 -0.091 0.000 2.002 88 K HA -0.188 4.130 4.320 -0.003 0.000 0.209 88 K C 2.153 178.526 176.600 -0.379 0.000 1.048 88 K CA 1.766 57.884 56.287 -0.282 0.000 0.930 88 K CB -0.149 32.089 32.500 -0.436 0.000 0.714 88 K HN 0.545 nan 8.250 nan 0.000 0.438 89 H N -0.822 118.168 119.070 -0.133 0.000 2.582 89 H HA 0.166 4.720 4.556 -0.004 0.000 0.269 89 H C 1.143 176.450 175.328 -0.035 0.000 0.962 89 H CA 0.700 56.669 56.048 -0.131 0.000 1.230 89 H CB 0.609 30.233 29.762 -0.231 0.000 1.445 89 H HN 0.495 nan 8.280 nan 0.000 0.528 90 G N 1.590 110.457 108.800 0.112 0.000 2.697 90 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.240 90 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.240 90 G C -0.847 174.160 174.900 0.177 0.000 1.346 90 G CA -0.166 45.003 45.100 0.115 0.000 0.887 90 G HN 0.301 nan 8.290 nan 0.000 0.569 91 D N 1.324 121.810 120.400 0.143 0.000 2.458 91 D HA 0.534 5.172 4.640 -0.003 0.000 0.243 91 D C 0.861 177.287 176.300 0.211 0.000 1.146 91 D CA 1.772 55.883 54.000 0.184 0.000 0.877 91 D CB 1.002 41.879 40.800 0.127 0.000 1.176 91 D HN 1.224 nan 8.370 nan 0.000 0.461 92 G N -0.162 108.790 108.800 0.253 0.000 2.428 92 G HA2 0.349 4.308 3.960 -0.003 0.000 0.304 92 G HA3 0.349 4.308 3.960 -0.003 0.000 0.304 92 G C -1.368 173.530 174.900 -0.004 0.000 1.303 92 G CA -0.698 44.499 45.100 0.163 0.000 0.825 92 G HN 0.334 nan 8.290 nan 0.000 0.484 93 V N 1.024 120.778 119.914 -0.266 0.000 2.488 93 V HA 0.332 4.450 4.120 -0.003 0.000 0.277 93 V C 1.284 177.108 176.094 -0.451 0.000 1.046 93 V CA 0.427 62.385 62.300 -0.569 0.000 0.986 93 V CB 1.304 32.752 31.823 -0.627 0.000 0.989 93 V HN 0.897 nan 8.190 nan 0.000 0.475 94 K N 3.359 123.404 120.400 -0.592 0.000 2.214 94 K HA 0.152 4.470 4.320 -0.003 0.000 0.201 94 K C 0.492 176.699 176.600 -0.654 0.000 1.049 94 K CA 0.778 56.574 56.287 -0.819 0.000 0.978 94 K CB 0.342 31.896 32.500 -1.577 0.000 0.842 94 K HN 0.757 nan 8.250 nan 0.000 0.474 95 D N -0.120 119.965 120.400 -0.526 0.000 2.819 95 D HA 0.252 4.890 4.640 -0.003 0.000 0.232 95 D C -1.139 174.978 176.300 -0.306 0.000 1.160 95 D CA -0.494 53.267 54.000 -0.398 0.000 0.858 95 D CB 1.526 42.162 40.800 -0.273 0.000 1.610 95 D HN 0.071 nan 8.370 nan 0.000 0.481 96 I N 2.428 122.838 120.570 -0.268 0.000 2.354 96 I HA 0.408 4.576 4.170 -0.003 0.000 0.286 96 I C 0.327 176.373 176.117 -0.118 0.000 1.007 96 I CA -0.669 60.561 61.300 -0.116 0.000 1.167 96 I CB 1.654 39.654 38.000 0.000 0.000 1.320 96 I HN 0.316 nan 8.210 nan 0.000 0.458 97 A N 6.802 129.612 122.820 -0.018 0.000 2.310 97 A HA 0.793 5.111 4.320 -0.003 0.000 0.299 97 A C -0.985 176.665 177.584 0.109 0.000 1.147 97 A CA -0.127 51.927 52.037 0.029 0.000 0.818 97 A CB 0.319 19.447 19.000 0.212 0.000 1.096 97 A HN 0.498 nan 8.150 nan 0.000 0.495 98 F N 0.367 120.497 119.950 0.301 0.000 2.495 98 F HA 0.424 4.949 4.527 -0.003 0.000 0.327 98 F C 0.493 176.417 175.800 0.206 0.000 1.103 98 F CA -0.959 57.209 58.000 0.280 0.000 0.949 98 F CB 1.791 40.986 39.000 0.325 0.000 1.142 98 F HN 0.715 nan 8.300 nan 0.000 0.457 99 E N 2.624 123.075 120.200 0.417 0.000 2.289 99 E HA 0.534 4.882 4.350 -0.003 0.000 0.278 99 E C -1.066 175.615 176.600 0.135 0.000 1.032 99 E CA -0.457 56.078 56.400 0.225 0.000 0.854 99 E CB 1.013 30.873 29.700 0.266 0.000 1.046 99 E HN 0.551 nan 8.360 nan 0.000 0.409 100 V N 0.672 120.592 119.914 0.010 0.000 3.102 100 V HA 0.598 4.716 4.120 -0.003 0.000 0.312 100 V C -0.881 175.138 176.094 -0.124 0.000 1.135 100 V CA -0.922 61.312 62.300 -0.111 0.000 1.022 100 V CB 1.972 33.671 31.823 -0.207 0.000 1.056 100 V HN 0.701 nan 8.190 nan 0.000 0.436 101 E N 0.940 121.044 120.200 -0.161 0.000 2.183 101 E HA 0.454 4.802 4.350 -0.003 0.000 0.271 101 E C -1.135 175.381 176.600 -0.141 0.000 0.919 101 E CA -0.504 55.818 56.400 -0.129 0.000 0.781 101 E CB 1.344 30.980 29.700 -0.107 0.000 1.140 101 E HN 0.909 nan 8.360 nan 0.000 0.402 102 D N 1.506 121.844 120.400 -0.103 0.000 2.737 102 D HA -0.178 4.460 4.640 -0.003 0.000 0.243 102 D C 0.630 176.906 176.300 -0.039 0.000 1.109 102 D CA 0.210 54.173 54.000 -0.061 0.000 0.702 102 D CB -1.251 39.513 40.800 -0.060 0.000 1.068 102 D HN 0.651 nan 8.370 nan 0.000 0.432 103 C N 0.385 119.640 119.300 -0.075 0.000 2.401 103 C HA -0.195 4.263 4.460 -0.003 0.000 0.276 103 C C 2.235 177.212 174.990 -0.021 0.000 1.233 103 C CA 1.595 60.573 59.018 -0.068 0.000 1.753 103 C CB -0.585 27.095 27.740 -0.100 0.000 2.029 103 C HN 0.540 nan 8.230 nan 0.000 0.478 104 D N -1.044 119.353 120.400 -0.005 0.000 2.104 104 D HA -0.170 4.468 4.640 -0.003 0.000 0.194 104 D C 1.734 178.056 176.300 0.037 0.000 0.994 104 D CA 1.896 55.906 54.000 0.016 0.000 0.830 104 D CB -0.775 40.037 40.800 0.021 0.000 0.959 104 D HN 0.768 nan 8.370 nan 0.000 0.452 105 Y N 1.401 121.670 120.300 -0.052 0.000 2.145 105 Y HA -0.171 4.378 4.550 -0.002 0.000 0.286 105 Y C 2.275 178.149 175.900 -0.043 0.000 1.145 105 Y CA 1.316 59.387 58.100 -0.048 0.000 1.148 105 Y CB -0.421 38.004 38.460 -0.059 0.000 0.981 105 Y HN -0.101 nan 8.280 nan 0.000 0.507 106 I N -0.871 119.678 120.570 -0.036 0.000 2.208 106 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 106 I C 2.217 178.252 176.117 -0.137 0.000 1.097 106 I CA 1.325 62.556 61.300 -0.115 0.000 1.363 106 I CB -0.514 37.445 38.000 -0.069 0.000 1.051 106 I HN 0.131 nan 8.210 nan 0.000 0.413 107 V N 0.235 120.103 119.914 -0.077 0.000 2.358 107 V HA -0.274 3.844 4.120 -0.003 0.000 0.246 107 V C 2.424 178.460 176.094 -0.095 0.000 1.047 107 V CA 1.862 64.136 62.300 -0.044 0.000 1.035 107 V CB -0.606 31.223 31.823 0.010 0.000 0.658 107 V HN 0.414 nan 8.190 nan 0.000 0.452 108 Q N 0.848 120.568 119.800 -0.133 0.000 2.084 108 Q HA -0.221 4.117 4.340 -0.003 0.000 0.202 108 Q C 2.108 177.984 176.000 -0.205 0.000 0.978 108 Q CA 2.048 57.769 55.803 -0.137 0.000 0.844 108 Q CB -0.379 28.293 28.738 -0.109 0.000 0.898 108 Q HN 0.497 nan 8.270 nan 0.000 0.426 109 K N -0.078 120.100 120.400 -0.371 0.000 2.026 109 K HA -0.035 4.283 4.320 -0.003 0.000 0.208 109 K C 1.837 178.294 176.600 -0.237 0.000 1.048 109 K CA 1.636 57.702 56.287 -0.370 0.000 0.929 109 K CB -0.815 31.317 32.500 -0.614 0.000 0.713 109 K HN 0.256 nan 8.250 nan 0.000 0.439 110 A N 1.114 123.802 122.820 -0.220 0.000 1.908 110 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 110 A C 2.222 179.708 177.584 -0.164 0.000 1.181 110 A CA 1.995 53.904 52.037 -0.212 0.000 0.627 110 A CB -0.709 18.182 19.000 -0.182 0.000 0.818 110 A HN 0.477 nan 8.150 nan 0.000 0.445 111 R N 0.089 120.522 120.500 -0.111 0.000 2.080 111 R HA -0.209 4.129 4.340 -0.003 0.000 0.236 111 R C 1.909 178.164 176.300 -0.075 0.000 1.137 111 R CA 2.072 58.130 56.100 -0.071 0.000 0.943 111 R CB -0.475 29.797 30.300 -0.047 0.000 0.846 111 R HN 0.630 nan 8.270 nan 0.000 0.431 112 E N -0.290 119.857 120.200 -0.089 0.000 2.110 112 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 112 E C 2.103 178.656 176.600 -0.078 0.000 0.988 112 E CA 0.891 57.246 56.400 -0.074 0.000 0.804 112 E CB 0.042 29.695 29.700 -0.078 0.000 0.745 112 E HN 0.280 nan 8.360 nan 0.000 0.458 113 R N -0.776 119.657 120.500 -0.111 0.000 2.276 113 R HA 0.025 4.363 4.340 -0.003 0.000 0.203 113 R C 1.272 177.499 176.300 -0.121 0.000 1.017 113 R CA 0.928 56.956 56.100 -0.120 0.000 1.010 113 R CB 0.693 30.894 30.300 -0.165 0.000 0.900 113 R HN 0.366 nan 8.270 nan 0.000 0.469 114 G N -0.523 108.212 108.800 -0.107 0.000 2.205 114 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.180 114 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.180 114 G C 0.215 175.082 174.900 -0.055 0.000 1.004 114 G CA -0.091 44.969 45.100 -0.067 0.000 0.670 114 G HN 0.508 nan 8.290 nan 0.000 0.496 115 A N 0.334 123.085 122.820 -0.115 0.000 2.483 115 A HA 0.552 4.871 4.320 -0.003 0.000 0.238 115 A C 0.630 178.252 177.584 0.063 0.000 1.070 115 A CA 0.806 52.827 52.037 -0.027 0.000 0.770 115 A CB 0.349 19.259 19.000 -0.149 0.000 1.008 115 A HN 0.529 nan 8.150 nan 0.000 0.497 116 K N 2.301 122.789 120.400 0.148 0.000 2.285 116 K HA 0.303 4.621 4.320 -0.003 0.000 0.286 116 K C -0.813 175.853 176.600 0.109 0.000 1.072 116 K CA -0.475 55.875 56.287 0.106 0.000 0.913 116 K CB 0.179 32.737 32.500 0.095 0.000 1.067 116 K HN 0.524 nan 8.250 nan 0.000 0.479 117 I N 6.721 127.338 120.570 0.079 0.000 2.291 117 I HA 0.028 4.196 4.170 -0.003 0.000 0.292 117 I C 1.171 177.332 176.117 0.073 0.000 1.064 117 I CA -0.205 61.146 61.300 0.086 0.000 1.269 117 I CB 0.671 38.714 38.000 0.072 0.000 1.418 117 I HN 0.725 nan 8.210 nan 0.000 0.485 118 M N 4.671 124.316 119.600 0.076 0.000 2.288 118 M HA 0.034 4.512 4.480 -0.003 0.000 0.266 118 M C 0.886 177.213 176.300 0.046 0.000 1.072 118 M CA 0.962 56.291 55.300 0.048 0.000 1.132 118 M CB -0.503 32.116 32.600 0.032 0.000 1.386 118 M HN 0.460 nan 8.290 nan 0.000 0.432 119 R N 1.035 121.592 120.500 0.096 0.000 2.510 119 R HA 0.206 4.544 4.340 -0.003 0.000 0.294 119 R C -0.765 175.667 176.300 0.219 0.000 1.056 119 R CA -0.301 55.859 56.100 0.099 0.000 0.918 119 R CB 1.812 32.140 30.300 0.047 0.000 1.187 119 R HN -0.008 nan 8.270 nan 0.000 0.437 120 E N 3.623 123.922 120.200 0.166 0.000 2.422 120 E HA 0.097 4.445 4.350 -0.003 0.000 0.260 120 E C -2.215 174.590 176.600 0.343 0.000 1.108 120 E CA -1.683 54.832 56.400 0.193 0.000 0.943 120 E CB 0.317 30.089 29.700 0.121 0.000 0.961 120 E HN 0.396 nan 8.360 nan 0.000 0.443 121 P HA -0.032 nan 4.420 nan 0.000 0.264 121 P C -0.813 176.697 177.300 0.350 0.000 1.193 121 P CA 0.517 63.764 63.100 0.244 0.000 0.763 121 P CB 0.112 31.872 31.700 0.099 0.000 0.810 122 W N 2.214 123.570 121.300 0.093 0.000 3.083 122 W HA 0.674 5.334 4.660 0.000 0.000 0.333 122 W C -2.288 174.304 176.519 0.121 0.000 1.217 122 W CA -1.061 56.342 57.345 0.096 0.000 1.170 122 W CB 0.799 30.316 29.460 0.096 0.000 1.437 122 W HN 0.015 nan 8.180 nan 0.000 0.557 123 V N 2.613 122.593 119.914 0.109 0.000 2.495 123 V HA 0.413 4.531 4.120 -0.003 0.000 0.298 123 V C -0.389 175.783 176.094 0.130 0.000 1.031 123 V CA -0.849 61.438 62.300 -0.022 0.000 0.871 123 V CB 1.371 33.190 31.823 -0.007 0.000 0.988 123 V HN 0.664 nan 8.190 nan 0.000 0.432 124 E N 3.176 123.434 120.200 0.098 0.000 2.244 124 E HA 0.650 4.998 4.350 -0.003 0.000 0.266 124 E C -1.007 175.664 176.600 0.119 0.000 0.914 124 E CA -0.721 55.799 56.400 0.199 0.000 0.794 124 E CB 2.859 32.764 29.700 0.342 0.000 1.210 124 E HN 0.659 nan 8.360 nan 0.000 0.414 125 Q N 1.966 121.854 119.800 0.146 0.000 2.359 125 Q HA 0.279 4.617 4.340 -0.003 0.000 0.274 125 Q C -1.864 174.242 176.000 0.176 0.000 1.074 125 Q CA -0.559 55.333 55.803 0.148 0.000 0.810 125 Q CB 1.677 30.478 28.738 0.106 0.000 1.342 125 Q HN 0.633 nan 8.270 nan 0.000 0.427 126 D N 0.858 121.394 120.400 0.226 0.000 2.867 126 D HA 0.140 4.779 4.640 -0.003 0.000 0.308 126 D C 0.081 176.422 176.300 0.069 0.000 1.202 126 D CA -0.579 53.526 54.000 0.176 0.000 1.035 126 D CB 0.317 41.288 40.800 0.284 0.000 1.427 126 D HN 0.601 nan 8.370 nan 0.000 0.570 127 K N -0.589 119.740 120.400 -0.118 0.000 2.439 127 K HA 0.008 4.326 4.320 -0.003 0.000 0.197 127 K C 0.443 176.802 176.600 -0.402 0.000 1.041 127 K CA 0.810 56.917 56.287 -0.301 0.000 0.970 127 K CB -0.447 31.789 32.500 -0.441 0.000 0.773 127 K HN 0.255 nan 8.250 nan 0.000 0.479 128 F N 1.142 121.062 119.950 -0.050 0.000 2.765 128 F HA 0.308 4.833 4.527 -0.003 0.000 0.302 128 F C 1.333 176.974 175.800 -0.265 0.000 1.111 128 F CA 0.391 58.241 58.000 -0.249 0.000 1.359 128 F CB 0.843 39.519 39.000 -0.540 0.000 1.097 128 F HN 0.356 nan 8.300 nan 0.000 0.577 129 G N 0.010 108.897 108.800 0.145 0.000 2.270 129 G HA2 0.043 4.001 3.960 -0.003 0.000 0.268 129 G HA3 0.043 4.001 3.960 -0.003 0.000 0.268 129 G C -1.212 173.905 174.900 0.362 0.000 1.312 129 G CA -1.188 44.052 45.100 0.232 0.000 1.050 129 G HN 0.006 nan 8.290 nan 0.000 0.474 130 K N -0.945 119.614 120.400 0.265 0.000 2.328 130 K HA 0.763 5.081 4.320 -0.003 0.000 0.246 130 K C -1.082 175.476 176.600 -0.071 0.000 0.955 130 K CA -0.862 55.481 56.287 0.093 0.000 0.817 130 K CB 2.856 35.371 32.500 0.026 0.000 1.208 130 K HN 0.490 nan 8.250 nan 0.000 0.432 131 V N 1.890 121.639 119.914 -0.275 0.000 2.686 131 V HA 0.318 4.436 4.120 -0.003 0.000 0.306 131 V C -0.802 174.835 176.094 -0.762 0.000 1.065 131 V CA -0.953 60.981 62.300 -0.610 0.000 0.894 131 V CB 1.838 33.112 31.823 -0.915 0.000 1.004 131 V HN 0.650 nan 8.190 nan 0.000 0.424 132 K N 3.339 123.289 120.400 -0.749 0.000 2.156 132 K HA 0.746 5.064 4.320 -0.003 0.000 0.271 132 K C -1.685 174.329 176.600 -0.978 0.000 0.995 132 K CA -0.323 55.551 56.287 -0.688 0.000 0.890 132 K CB 1.038 33.319 32.500 -0.364 0.000 1.073 132 K HN 0.476 nan 8.250 nan 0.000 0.454 133 F N 1.327 120.827 119.950 -0.751 0.000 2.593 133 F HA 0.713 5.238 4.527 -0.003 0.000 0.320 133 F C -0.122 175.311 175.800 -0.612 0.000 1.060 133 F CA -0.784 56.700 58.000 -0.860 0.000 0.940 133 F CB 2.369 40.419 39.000 -1.583 0.000 1.268 133 F HN 0.572 nan 8.300 nan 0.000 0.475 134 A N 0.664 123.468 122.820 -0.026 0.000 2.606 134 A HA 0.858 5.177 4.320 -0.003 0.000 0.293 134 A C -2.076 175.671 177.584 0.272 0.000 1.082 134 A CA -0.766 51.400 52.037 0.215 0.000 0.685 134 A CB 1.649 20.735 19.000 0.144 0.000 1.284 134 A HN 0.527 nan 8.150 nan 0.000 0.408 135 V N 1.481 121.580 119.914 0.308 0.000 2.531 135 V HA 0.599 4.717 4.120 -0.003 0.000 0.301 135 V C -1.052 175.143 176.094 0.167 0.000 1.034 135 V CA -0.381 62.051 62.300 0.220 0.000 0.865 135 V CB 1.152 33.094 31.823 0.198 0.000 0.995 135 V HN 0.721 nan 8.190 nan 0.000 0.424 136 L N 3.327 124.649 121.223 0.165 0.000 2.342 136 L HA 0.638 4.976 4.340 -0.003 0.000 0.271 136 L C -0.190 176.724 176.870 0.073 0.000 1.008 136 L CA -0.507 54.448 54.840 0.190 0.000 0.818 136 L CB 1.837 44.105 42.059 0.348 0.000 1.296 136 L HN 0.675 nan 8.230 nan 0.000 0.427 137 Q N 0.674 120.504 119.800 0.050 0.000 2.296 137 Q HA 0.478 4.816 4.340 -0.003 0.000 0.257 137 Q C -0.118 175.644 176.000 -0.398 0.000 0.942 137 Q CA 0.257 55.974 55.803 -0.143 0.000 0.939 137 Q CB 1.420 30.113 28.738 -0.074 0.000 1.198 137 Q HN 0.746 nan 8.270 nan 0.000 0.429 138 T N 2.329 116.416 114.554 -0.779 0.000 2.861 138 T HA 0.423 4.771 4.350 -0.003 0.000 0.265 138 T C -0.722 173.483 174.700 -0.825 0.000 1.104 138 T CA -0.310 60.989 62.100 -1.335 0.000 0.987 138 T CB -0.186 67.746 68.868 -1.560 0.000 2.051 138 T HN 0.522 nan 8.240 nan 0.000 0.570 139 Y N 0.275 120.263 120.300 -0.519 0.000 2.480 139 Y HA 0.478 5.026 4.550 -0.003 0.000 0.338 139 Y C 1.173 176.956 175.900 -0.195 0.000 1.220 139 Y CA -0.506 57.429 58.100 -0.274 0.000 1.430 139 Y CB -0.785 37.585 38.460 -0.151 0.000 1.311 139 Y HN 1.051 nan 8.280 nan 0.000 0.575 140 G N 1.952 110.804 108.800 0.086 0.000 2.550 140 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.277 140 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.277 140 G C 0.166 175.064 174.900 -0.004 0.000 1.190 140 G CA 0.524 45.675 45.100 0.085 0.000 0.971 140 G HN 0.752 nan 8.290 nan 0.000 0.559 141 D N 1.324 121.729 120.400 0.008 0.000 2.342 141 D HA 0.229 4.867 4.640 -0.003 0.000 0.221 141 D C 0.962 177.138 176.300 -0.208 0.000 1.101 141 D CA 0.813 54.793 54.000 -0.034 0.000 0.837 141 D CB 0.066 40.953 40.800 0.146 0.000 0.938 141 D HN 0.359 nan 8.370 nan 0.000 0.508 142 T N 1.040 115.410 114.554 -0.307 0.000 2.884 142 T HA 0.324 4.672 4.350 -0.003 0.000 0.298 142 T C 0.768 175.109 174.700 -0.599 0.000 0.998 142 T CA -0.162 61.637 62.100 -0.502 0.000 1.124 142 T CB 1.362 69.846 68.868 -0.641 0.000 0.931 142 T HN 0.105 nan 8.240 nan 0.000 0.531 143 T N 0.065 114.270 114.554 -0.583 0.000 2.942 143 T HA 0.511 4.859 4.350 -0.003 0.000 0.289 143 T C -0.961 173.383 174.700 -0.593 0.000 1.044 143 T CA -1.031 60.771 62.100 -0.496 0.000 1.023 143 T CB 1.238 69.927 68.868 -0.299 0.000 1.123 143 T HN 0.528 nan 8.240 nan 0.000 0.512 144 H N 0.662 119.611 119.070 -0.201 0.000 2.505 144 H HA 0.460 5.014 4.556 -0.003 0.000 0.338 144 H C -0.397 174.903 175.328 -0.048 0.000 1.057 144 H CA -0.455 55.487 56.048 -0.177 0.000 1.202 144 H CB 1.646 31.357 29.762 -0.086 0.000 1.466 144 H HN 0.658 nan 8.280 nan 0.000 0.499 145 T N 5.189 119.784 114.554 0.068 0.000 2.744 145 T HA 0.335 4.683 4.350 -0.003 0.000 0.291 145 T C 0.851 175.630 174.700 0.132 0.000 0.957 145 T CA -0.678 61.491 62.100 0.114 0.000 1.002 145 T CB 0.490 69.417 68.868 0.098 0.000 0.919 145 T HN 0.244 nan 8.240 nan 0.000 0.468 146 L N 3.588 124.906 121.223 0.159 0.000 2.305 146 L HA 0.570 4.909 4.340 -0.003 0.000 0.281 146 L C -0.370 176.498 176.870 -0.002 0.000 1.085 146 L CA -0.889 54.033 54.840 0.136 0.000 0.813 146 L CB 1.028 43.164 42.059 0.129 0.000 1.157 146 L HN 0.311 nan 8.230 nan 0.000 0.436 147 V N 2.943 122.806 119.914 -0.085 0.000 2.409 147 V HA 0.268 4.387 4.120 -0.003 0.000 0.290 147 V C -0.234 175.685 176.094 -0.292 0.000 1.017 147 V CA -0.547 61.559 62.300 -0.323 0.000 0.841 147 V CB 1.635 33.178 31.823 -0.466 0.000 1.003 147 V HN 0.757 nan 8.190 nan 0.000 0.426 148 E N 4.643 124.606 120.200 -0.396 0.000 2.102 148 E HA 0.376 4.725 4.350 -0.003 0.000 0.263 148 E C -0.521 175.889 176.600 -0.316 0.000 0.894 148 E CA -0.696 55.536 56.400 -0.280 0.000 0.746 148 E CB 0.948 30.512 29.700 -0.226 0.000 1.129 148 E HN 0.554 nan 8.360 nan 0.000 0.416 149 K N 4.355 124.632 120.400 -0.206 0.000 2.368 149 K HA 0.211 4.529 4.320 -0.003 0.000 0.282 149 K C -0.100 176.459 176.600 -0.069 0.000 1.035 149 K CA 0.304 56.509 56.287 -0.137 0.000 0.973 149 K CB 0.787 33.280 32.500 -0.011 0.000 0.957 149 K HN 0.528 nan 8.250 nan 0.000 0.474 150 M N 3.744 123.321 119.600 -0.039 0.000 2.158 150 M HA 0.165 4.643 4.480 -0.003 0.000 0.326 150 M C -0.626 175.706 176.300 0.055 0.000 1.014 150 M CA -0.440 54.854 55.300 -0.010 0.000 0.961 150 M CB 0.647 33.221 32.600 -0.043 0.000 1.327 150 M HN 0.556 nan 8.290 nan 0.000 0.393 151 N N 1.329 120.064 118.700 0.058 0.000 2.714 151 N HA -0.243 4.495 4.740 -0.003 0.000 0.253 151 N C -1.503 174.077 175.510 0.116 0.000 1.024 151 N CA 0.872 53.963 53.050 0.068 0.000 0.726 151 N CB -1.191 37.322 38.487 0.043 0.000 0.908 151 N HN 0.604 nan 8.380 nan 0.000 0.542 152 Y N 0.848 121.157 120.300 0.014 0.000 2.335 152 Y HA 0.454 5.003 4.550 -0.002 0.000 0.339 152 Y C 1.446 177.374 175.900 0.047 0.000 0.987 152 Y CA -0.796 57.329 58.100 0.041 0.000 1.140 152 Y CB 0.575 39.035 38.460 0.001 0.000 1.173 152 Y HN 0.255 nan 8.280 nan 0.000 0.486 153 I N 2.652 122.972 120.570 -0.416 0.000 3.936 153 I HA 0.568 4.737 4.170 -0.003 0.000 0.330 153 I C 0.704 176.542 176.117 -0.466 0.000 1.509 153 I CA -0.396 60.753 61.300 -0.251 0.000 1.126 153 I CB 0.067 38.017 38.000 -0.084 0.000 1.115 153 I HN 0.671 nan 8.210 nan 0.000 0.424 154 G N 0.762 109.004 108.800 -0.930 0.000 2.572 154 G HA2 0.197 4.155 3.960 -0.003 0.000 0.261 154 G HA3 0.197 4.155 3.960 -0.003 0.000 0.261 154 G C 0.231 174.969 174.900 -0.270 0.000 1.197 154 G CA -0.307 44.230 45.100 -0.938 0.000 0.870 154 G HN 0.400 nan 8.290 nan 0.000 0.548 155 Q N -0.715 118.948 119.800 -0.229 0.000 2.297 155 Q HA 0.041 4.379 4.340 -0.003 0.000 0.204 155 Q C 0.739 176.870 176.000 0.218 0.000 0.962 155 Q CA 0.946 56.747 55.803 -0.004 0.000 0.879 155 Q CB 0.147 28.873 28.738 -0.020 0.000 0.947 155 Q HN 0.584 nan 8.270 nan 0.000 0.462 156 F N -1.231 118.785 119.950 0.110 0.000 1.943 156 F HA 0.377 4.902 4.527 -0.003 0.000 0.219 156 F C -1.011 174.923 175.800 0.224 0.000 1.259 156 F CA -0.319 57.760 58.000 0.131 0.000 1.284 156 F CB 0.642 39.660 39.000 0.029 0.000 1.919 156 F HN -0.238 nan 8.300 nan 0.000 0.171 157 L N 0.418 121.520 121.223 -0.201 0.000 2.479 157 L HA 0.461 4.800 4.340 -0.003 0.000 0.255 157 L C -2.642 174.384 176.870 0.260 0.000 1.026 157 L CA -2.113 52.591 54.840 -0.226 0.000 0.842 157 L CB 2.206 43.970 42.059 -0.492 0.000 1.444 157 L HN -0.001 nan 8.230 nan 0.000 0.409 158 P HA 0.109 nan 4.420 nan 0.000 0.265 158 P C 0.618 178.111 177.300 0.322 0.000 1.187 158 P CA 0.906 64.198 63.100 0.320 0.000 0.766 158 P CB 0.538 32.383 31.700 0.241 0.000 0.820 159 G N 0.426 109.358 108.800 0.220 0.000 2.176 159 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.253 159 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.253 159 G C -0.483 174.299 174.900 -0.196 0.000 0.979 159 G CA -0.355 44.744 45.100 -0.002 0.000 0.641 159 G HN 0.475 nan 8.290 nan 0.000 0.530 160 Y N 0.440 120.858 120.300 0.197 0.000 2.446 160 Y HA 0.697 5.245 4.550 -0.003 0.000 0.345 160 Y C 0.384 176.419 175.900 0.225 0.000 0.984 160 Y CA -1.144 57.084 58.100 0.212 0.000 1.058 160 Y CB 1.551 40.228 38.460 0.362 0.000 1.220 160 Y HN 0.036 nan 8.280 nan 0.000 0.455 161 E N 0.883 121.280 120.200 0.327 0.000 2.390 161 E HA 0.668 5.016 4.350 -0.003 0.000 0.249 161 E C -0.394 176.370 176.600 0.274 0.000 0.981 161 E CA -1.082 55.484 56.400 0.278 0.000 0.860 161 E CB 1.133 30.968 29.700 0.223 0.000 1.278 161 E HN 0.702 nan 8.360 nan 0.000 0.416 162 A N 1.297 124.247 122.820 0.217 0.000 2.475 162 A HA 0.272 4.590 4.320 -0.003 0.000 0.239 162 A C -2.094 175.596 177.584 0.178 0.000 1.087 162 A CA -0.618 51.521 52.037 0.171 0.000 0.779 162 A CB -0.961 18.115 19.000 0.127 0.000 1.036 162 A HN 0.231 nan 8.150 nan 0.000 0.506 163 P HA 0.165 nan 4.420 nan 0.000 0.267 163 P C 0.659 177.973 177.300 0.024 0.000 1.200 163 P CA 0.755 63.918 63.100 0.105 0.000 0.772 163 P CB 0.631 32.373 31.700 0.070 0.000 0.855 164 A N 2.550 125.278 122.820 -0.153 0.000 1.972 164 A HA -0.020 4.298 4.320 -0.003 0.000 0.219 164 A C 0.495 178.100 177.584 0.035 0.000 1.169 164 A CA 1.548 53.396 52.037 -0.314 0.000 0.635 164 A CB -0.704 17.803 19.000 -0.822 0.000 0.810 164 A HN 0.540 nan 8.150 nan 0.000 0.446 165 F N -1.478 118.422 119.950 -0.083 0.000 2.622 165 F HA 0.540 5.065 4.527 -0.003 0.000 0.318 165 F C -1.451 174.345 175.800 -0.006 0.000 1.135 165 F CA -1.718 56.260 58.000 -0.037 0.000 1.015 165 F CB 1.256 40.235 39.000 -0.036 0.000 1.275 165 F HN -0.118 nan 8.300 nan 0.000 0.457 166 M N 4.924 124.188 119.600 -0.560 0.000 2.365 166 M HA 0.175 4.653 4.480 -0.003 0.000 0.350 166 M C -0.344 175.341 176.300 -1.026 0.000 1.274 166 M CA -0.501 54.446 55.300 -0.588 0.000 1.252 166 M CB -0.485 31.938 32.600 -0.295 0.000 1.297 166 M HN 0.540 nan 8.290 nan 0.000 0.438 167 D N 6.301 126.154 120.400 -0.911 0.000 2.451 167 D HA 0.020 4.658 4.640 -0.003 0.000 0.254 167 D C -1.388 174.727 176.300 -0.308 0.000 1.204 167 D CA -1.018 52.618 54.000 -0.606 0.000 0.896 167 D CB 1.168 41.875 40.800 -0.154 0.000 1.136 167 D HN 0.319 nan 8.370 nan 0.000 0.499 168 P HA -0.093 nan 4.420 nan 0.000 0.233 168 P C 1.538 178.808 177.300 -0.051 0.000 1.167 168 P CA 0.013 63.054 63.100 -0.098 0.000 0.770 168 P CB 0.347 32.024 31.700 -0.038 0.000 0.837 169 L N -0.147 121.057 121.223 -0.031 0.000 2.141 169 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 169 L C 2.378 179.224 176.870 -0.041 0.000 1.094 169 L CA 1.503 56.329 54.840 -0.023 0.000 0.763 169 L CB -1.291 40.766 42.059 -0.003 0.000 0.908 169 L HN -0.182 nan 8.230 nan 0.000 0.437 170 L N -0.183 121.007 121.223 -0.055 0.000 2.042 170 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 170 L C -0.145 176.690 176.870 -0.058 0.000 1.076 170 L CA 1.157 55.965 54.840 -0.054 0.000 0.749 170 L CB -2.139 39.887 42.059 -0.056 0.000 0.893 170 L HN 0.261 nan 8.230 nan 0.000 0.432 171 P HA -0.140 nan 4.420 nan 0.000 0.225 171 P C 1.064 178.331 177.300 -0.055 0.000 1.148 171 P CA 1.235 64.301 63.100 -0.057 0.000 0.779 171 P CB -0.008 31.660 31.700 -0.055 0.000 0.780 172 K N -1.276 119.092 120.400 -0.052 0.000 2.418 172 K HA 0.107 4.425 4.320 -0.003 0.000 0.195 172 K C 0.645 177.205 176.600 -0.067 0.000 1.035 172 K CA 0.176 56.432 56.287 -0.052 0.000 1.003 172 K CB -0.035 32.441 32.500 -0.040 0.000 0.793 172 K HN 0.213 nan 8.250 nan 0.000 0.494 173 L N 2.379 123.558 121.223 -0.073 0.000 2.360 173 L HA 0.311 4.650 4.340 -0.003 0.000 0.271 173 L C -2.095 174.694 176.870 -0.135 0.000 1.057 173 L CA -2.403 52.381 54.840 -0.093 0.000 0.803 173 L CB 0.579 42.595 42.059 -0.072 0.000 1.207 173 L HN -0.087 nan 8.230 nan 0.000 0.445 174 P HA 0.133 nan 4.420 nan 0.000 0.275 174 P C -1.231 175.936 177.300 -0.221 0.000 1.227 174 P CA -0.482 62.382 63.100 -0.394 0.000 0.781 174 P CB 0.628 31.784 31.700 -0.906 0.000 0.906 175 K N 1.380 121.721 120.400 -0.099 0.000 2.412 175 K HA 0.119 4.438 4.320 -0.003 0.000 0.281 175 K C 0.610 177.306 176.600 0.160 0.000 1.027 175 K CA -0.287 56.016 56.287 0.027 0.000 0.989 175 K CB 0.192 32.709 32.500 0.027 0.000 0.935 175 K HN 0.461 nan 8.250 nan 0.000 0.475 176 C N 1.013 120.345 119.300 0.053 0.000 2.780 176 C HA 0.047 4.506 4.460 -0.003 0.000 0.267 176 C C 1.163 176.154 174.990 0.002 0.000 1.266 176 C CA -0.142 58.912 59.018 0.060 0.000 1.709 176 C CB -0.779 26.973 27.740 0.020 0.000 1.975 176 C HN 1.018 nan 8.230 nan 0.000 0.582 177 S N 0.042 115.722 115.700 -0.033 0.000 3.586 177 S HA -0.163 4.306 4.470 -0.003 0.000 0.309 177 S C -0.086 174.469 174.600 -0.076 0.000 1.195 177 S CA 0.220 58.389 58.200 -0.051 0.000 0.895 177 S CB -1.522 61.658 63.200 -0.034 0.000 0.983 177 S HN 0.629 nan 8.310 nan 0.000 0.563 178 L N 1.151 122.301 121.223 -0.123 0.000 2.312 178 L HA 0.469 4.807 4.340 -0.003 0.000 0.281 178 L C 1.328 178.099 176.870 -0.165 0.000 1.070 178 L CA -0.591 54.167 54.840 -0.136 0.000 0.805 178 L CB 0.730 42.689 42.059 -0.167 0.000 1.174 178 L HN 0.147 nan 8.230 nan 0.000 0.434 179 E N 3.258 123.386 120.200 -0.120 0.000 2.306 179 E HA 0.215 4.563 4.350 -0.003 0.000 0.201 179 E C 0.075 176.613 176.600 -0.103 0.000 0.874 179 E CA 0.627 56.961 56.400 -0.110 0.000 0.972 179 E CB 1.113 30.764 29.700 -0.082 0.000 0.957 179 E HN 0.710 nan 8.360 nan 0.000 0.492 180 M N -1.130 118.425 119.600 -0.076 0.000 2.790 180 M HA 0.407 4.885 4.480 -0.003 0.000 0.272 180 M C -1.538 174.757 176.300 -0.009 0.000 1.168 180 M CA -0.676 54.596 55.300 -0.045 0.000 0.829 180 M CB 1.517 34.087 32.600 -0.050 0.000 1.675 180 M HN -0.233 nan 8.290 nan 0.000 0.505 181 I N 2.021 122.605 120.570 0.023 0.000 2.533 181 I HA 0.047 4.215 4.170 -0.003 0.000 0.284 181 I C 0.403 176.551 176.117 0.052 0.000 1.109 181 I CA 0.417 61.699 61.300 -0.030 0.000 1.412 181 I CB 0.751 38.629 38.000 -0.203 0.000 1.396 181 I HN 0.854 nan 8.210 nan 0.000 0.543 182 D N 4.714 125.123 120.400 0.015 0.000 2.197 182 D HA -0.008 4.630 4.640 -0.003 0.000 0.212 182 D C 0.238 176.727 176.300 0.315 0.000 0.963 182 D CA 0.974 55.063 54.000 0.149 0.000 0.864 182 D CB 0.443 41.322 40.800 0.131 0.000 1.009 182 D HN 0.665 nan 8.370 nan 0.000 0.479 183 H N -2.089 117.040 119.070 0.098 0.000 3.003 183 H HA 0.411 4.965 4.556 -0.003 0.000 0.327 183 H C -1.362 173.909 175.328 -0.095 0.000 1.353 183 H CA -0.994 55.136 56.048 0.136 0.000 1.142 183 H CB 0.327 30.255 29.762 0.277 0.000 1.864 183 H HN -0.071 nan 8.280 nan 0.000 0.529 184 I N 1.829 122.423 120.570 0.040 0.000 2.534 184 I HA 0.276 4.445 4.170 -0.003 0.000 0.288 184 I C -0.593 175.461 176.117 -0.104 0.000 1.077 184 I CA -1.105 60.106 61.300 -0.149 0.000 1.051 184 I CB 2.452 40.352 38.000 -0.167 0.000 1.234 184 I HN 0.254 nan 8.210 nan 0.000 0.425 185 V N 4.301 124.015 119.914 -0.335 0.000 2.427 185 V HA 0.635 4.753 4.120 -0.003 0.000 0.286 185 V C 0.526 176.441 176.094 -0.299 0.000 1.034 185 V CA -0.424 61.669 62.300 -0.345 0.000 0.893 185 V CB 1.619 33.072 31.823 -0.618 0.000 0.982 185 V HN 0.901 nan 8.190 nan 0.000 0.452 186 G N 3.049 111.686 108.800 -0.272 0.000 2.422 186 G HA2 0.472 4.430 3.960 -0.003 0.000 0.317 186 G HA3 0.472 4.430 3.960 -0.003 0.000 0.317 186 G C -0.600 173.967 174.900 -0.554 0.000 1.210 186 G CA -0.534 44.263 45.100 -0.505 0.000 0.930 186 G HN 0.564 nan 8.290 nan 0.000 0.468 187 N N 1.416 119.766 118.700 -0.584 0.000 2.455 187 N HA 0.363 5.102 4.740 -0.003 0.000 0.280 187 N C -0.123 175.201 175.510 -0.311 0.000 1.055 187 N CA -0.338 52.442 53.050 -0.451 0.000 0.961 187 N CB 1.666 39.747 38.487 -0.677 0.000 1.121 187 N HN 0.401 nan 8.380 nan 0.000 0.476 188 Q N 1.470 121.162 119.800 -0.180 0.000 2.348 188 Q HA 0.570 4.908 4.340 -0.003 0.000 0.271 188 Q C -2.292 173.709 176.000 0.002 0.000 1.067 188 Q CA -1.959 53.790 55.803 -0.090 0.000 0.839 188 Q CB 0.878 29.561 28.738 -0.092 0.000 1.354 188 Q HN 0.320 nan 8.270 nan 0.000 0.447 189 P HA -0.093 nan 4.420 nan 0.000 0.270 189 P C -0.417 176.903 177.300 0.032 0.000 1.227 189 P CA -0.145 62.980 63.100 0.042 0.000 0.788 189 P CB 0.350 32.073 31.700 0.039 0.000 0.926 190 D N 0.996 121.418 120.400 0.037 0.000 2.586 190 D HA -0.121 4.517 4.640 -0.003 0.000 0.234 190 D C 0.263 176.578 176.300 0.026 0.000 1.132 190 D CA 1.094 55.113 54.000 0.032 0.000 0.860 190 D CB -0.145 40.674 40.800 0.032 0.000 1.159 190 D HN 0.335 nan 8.370 nan 0.000 0.490 191 Q N 1.334 121.148 119.800 0.023 0.000 2.494 191 Q HA -0.262 4.076 4.340 -0.003 0.000 0.266 191 Q C -0.047 175.969 176.000 0.027 0.000 1.053 191 Q CA 1.075 56.892 55.803 0.022 0.000 1.029 191 Q CB -1.110 27.640 28.738 0.021 0.000 1.423 191 Q HN 0.750 nan 8.270 nan 0.000 0.516 192 E N -0.457 119.759 120.200 0.026 0.000 2.562 192 E HA 0.138 4.487 4.350 -0.003 0.000 0.214 192 E C 1.392 178.012 176.600 0.033 0.000 0.979 192 E CA -0.091 56.329 56.400 0.033 0.000 1.002 192 E CB 0.201 29.918 29.700 0.029 0.000 1.048 192 E HN 0.404 nan 8.360 nan 0.000 0.488 193 M N 0.705 120.319 119.600 0.024 0.000 2.086 193 M HA -0.168 4.310 4.480 -0.003 0.000 0.261 193 M C 1.899 178.237 176.300 0.063 0.000 1.067 193 M CA 1.531 56.848 55.300 0.027 0.000 1.116 193 M CB 0.107 32.717 32.600 0.017 0.000 1.348 193 M HN 0.014 nan 8.290 nan 0.000 0.407 194 V N 0.564 120.515 119.914 0.061 0.000 2.307 194 V HA -0.241 3.877 4.120 -0.003 0.000 0.245 194 V C 2.617 178.776 176.094 0.108 0.000 1.045 194 V CA 2.065 64.412 62.300 0.078 0.000 1.024 194 V CB -0.997 30.861 31.823 0.058 0.000 0.651 194 V HN 0.745 nan 8.190 nan 0.000 0.449 195 S N 1.272 117.033 115.700 0.101 0.000 2.368 195 S HA -0.156 4.313 4.470 -0.003 0.000 0.225 195 S C 2.099 176.810 174.600 0.186 0.000 1.030 195 S CA 1.390 59.666 58.200 0.127 0.000 0.999 195 S CB -0.624 62.638 63.200 0.102 0.000 0.844 195 S HN 0.566 nan 8.310 nan 0.000 0.459 196 A N 2.185 125.109 122.820 0.173 0.000 1.930 196 A HA 0.006 4.324 4.320 -0.003 0.000 0.217 196 A C 2.524 180.349 177.584 0.402 0.000 1.175 196 A CA 1.885 54.070 52.037 0.247 0.000 0.627 196 A CB -1.100 17.995 19.000 0.158 0.000 0.815 196 A HN 0.810 nan 8.150 nan 0.000 0.443 197 S N -0.426 115.461 115.700 0.313 0.000 2.371 197 S HA -0.113 4.355 4.470 -0.003 0.000 0.224 197 S C 1.619 176.448 174.600 0.380 0.000 1.029 197 S CA 1.072 59.490 58.200 0.364 0.000 0.978 197 S CB -0.396 62.930 63.200 0.211 0.000 0.833 197 S HN 0.477 nan 8.310 nan 0.000 0.466 198 E N 0.747 121.105 120.200 0.264 0.000 2.160 198 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 198 E C 1.389 178.102 176.600 0.188 0.000 0.991 198 E CA 0.954 57.473 56.400 0.199 0.000 0.810 198 E CB -0.506 29.279 29.700 0.140 0.000 0.742 198 E HN 0.834 nan 8.360 nan 0.000 0.466 199 W N 0.727 122.045 121.300 0.030 0.000 2.304 199 W HA -0.307 4.350 4.660 -0.005 0.000 0.315 199 W C 1.889 178.255 176.519 -0.253 0.000 1.233 199 W CA 2.013 59.281 57.345 -0.129 0.000 1.261 199 W CB -0.561 28.769 29.460 -0.217 0.000 1.150 199 W HN 0.108 nan 8.180 nan 0.000 0.494 200 Y N -0.464 119.973 120.300 0.228 0.000 2.163 200 Y HA -0.215 4.334 4.550 -0.002 0.000 0.288 200 Y C 2.281 178.090 175.900 -0.151 0.000 1.136 200 Y CA 1.385 59.421 58.100 -0.106 0.000 1.147 200 Y CB -1.249 37.150 38.460 -0.101 0.000 0.987 200 Y HN -0.137 nan 8.280 nan 0.000 0.509 201 L N 0.437 121.759 121.223 0.165 0.000 2.017 201 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 201 L C 2.406 179.294 176.870 0.031 0.000 1.073 201 L CA 1.829 56.758 54.840 0.147 0.000 0.745 201 L CB -0.932 41.226 42.059 0.165 0.000 0.894 201 L HN 0.144 nan 8.230 nan 0.000 0.432 202 K N -0.904 119.462 120.400 -0.056 0.000 2.031 202 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 202 K C 1.837 178.309 176.600 -0.215 0.000 1.049 202 K CA 1.252 57.474 56.287 -0.109 0.000 0.939 202 K CB 0.070 32.502 32.500 -0.113 0.000 0.717 202 K HN 0.288 nan 8.250 nan 0.000 0.438 203 N N 0.417 118.856 118.700 -0.434 0.000 2.290 203 N HA -0.019 4.720 4.740 -0.003 0.000 0.179 203 N C 1.518 176.788 175.510 -0.399 0.000 1.016 203 N CA 0.877 53.590 53.050 -0.563 0.000 0.871 203 N CB 0.234 38.051 38.487 -1.116 0.000 0.987 203 N HN 0.219 nan 8.380 nan 0.000 0.431 204 L N 0.396 121.398 121.223 -0.368 0.000 2.693 204 L HA 0.223 4.562 4.340 -0.003 0.000 0.235 204 L C -0.119 176.851 176.870 0.166 0.000 1.127 204 L CA 0.117 54.878 54.840 -0.132 0.000 0.914 204 L CB 0.063 41.810 42.059 -0.520 0.000 1.193 204 L HN 0.030 nan 8.230 nan 0.000 0.502 205 Q N -0.499 119.377 119.800 0.127 0.000 2.487 205 Q HA -0.209 4.129 4.340 -0.003 0.000 0.279 205 Q C -0.258 175.982 176.000 0.401 0.000 1.228 205 Q CA 0.373 56.318 55.803 0.236 0.000 0.873 205 Q CB -1.730 27.144 28.738 0.226 0.000 1.260 205 Q HN 0.223 nan 8.270 nan 0.000 0.471 206 F N 1.150 121.128 119.950 0.047 0.000 2.408 206 F HA 0.289 4.815 4.527 -0.001 0.000 0.303 206 F C 1.601 177.482 175.800 0.134 0.000 1.268 206 F CA 0.029 58.039 58.000 0.016 0.000 1.218 206 F CB 0.347 39.318 39.000 -0.048 0.000 1.283 206 F HN 0.174 nan 8.300 nan 0.000 0.545 207 H N -0.944 118.278 119.070 0.254 0.000 2.946 207 H HA 0.413 4.967 4.556 -0.003 0.000 0.365 207 H C -0.874 174.585 175.328 0.219 0.000 1.197 207 H CA -1.277 54.895 56.048 0.207 0.000 1.131 207 H CB 1.150 31.014 29.762 0.170 0.000 1.849 207 H HN 0.561 nan 8.280 nan 0.000 0.555 208 R N 1.194 121.879 120.500 0.307 0.000 2.401 208 R HA 0.080 4.418 4.340 -0.003 0.000 0.299 208 R C -0.449 176.076 176.300 0.374 0.000 1.064 208 R CA -0.123 56.133 56.100 0.261 0.000 1.000 208 R CB 0.176 30.600 30.300 0.206 0.000 0.973 208 R HN 0.583 nan 8.270 nan 0.000 0.438 209 F N 4.902 124.951 119.950 0.165 0.000 2.500 209 F HA 0.289 4.814 4.527 -0.003 0.000 0.285 209 F C -0.516 175.504 175.800 0.367 0.000 1.088 209 F CA -0.013 58.126 58.000 0.231 0.000 1.432 209 F CB 0.434 39.513 39.000 0.133 0.000 1.131 209 F HN 0.562 nan 8.300 nan 0.000 0.582 210 W N -0.078 121.292 121.300 0.116 0.000 3.059 210 W HA 0.464 5.122 4.660 -0.003 0.000 0.329 210 W C -1.608 174.952 176.519 0.068 0.000 1.246 210 W CA -0.463 56.895 57.345 0.021 0.000 1.190 210 W CB 0.856 30.362 29.460 0.076 0.000 1.423 210 W HN 0.061 nan 8.180 nan 0.000 0.571 211 S N 1.812 117.264 115.700 -0.414 0.000 2.565 211 S HA 0.826 5.294 4.470 -0.003 0.000 0.269 211 S C -1.348 172.770 174.600 -0.803 0.000 1.153 211 S CA -0.423 57.532 58.200 -0.408 0.000 0.835 211 S CB 1.159 64.243 63.200 -0.194 0.000 1.122 211 S HN 1.545 nan 8.310 nan 0.000 0.462 212 V N -0.809 118.782 119.914 -0.538 0.000 3.049 212 V HA 0.914 5.033 4.120 -0.003 0.000 0.309 212 V C -1.281 174.626 176.094 -0.312 0.000 1.148 212 V CA -0.804 61.196 62.300 -0.501 0.000 0.990 212 V CB 1.498 32.988 31.823 -0.555 0.000 1.039 212 V HN 1.178 nan 8.190 nan 0.000 0.430 213 D N 0.704 120.947 120.400 -0.261 0.000 2.621 213 D HA 0.351 4.989 4.640 -0.003 0.000 0.255 213 D C 0.609 176.788 176.300 -0.201 0.000 1.122 213 D CA 0.039 53.921 54.000 -0.198 0.000 1.096 213 D CB 0.884 41.598 40.800 -0.143 0.000 1.282 213 D HN 0.651 nan 8.370 nan 0.000 0.619 214 D N -1.228 119.076 120.400 -0.160 0.000 2.348 214 D HA -0.117 4.521 4.640 -0.003 0.000 0.216 214 D C 1.191 177.420 176.300 -0.119 0.000 0.970 214 D CA 0.593 54.501 54.000 -0.154 0.000 0.889 214 D CB -0.565 40.159 40.800 -0.126 0.000 0.912 214 D HN 0.337 nan 8.370 nan 0.000 0.524 215 T N 0.954 115.442 114.554 -0.109 0.000 2.821 215 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 215 T C 1.914 176.656 174.700 0.071 0.000 1.046 215 T CA 1.238 63.297 62.100 -0.068 0.000 1.139 215 T CB 0.050 68.873 68.868 -0.075 0.000 0.871 215 T HN 0.314 nan 8.240 nan 0.000 0.454 216 Q N -0.079 119.701 119.800 -0.034 0.000 2.204 216 Q HA 0.144 4.483 4.340 -0.003 0.000 0.198 216 Q C 0.182 176.095 176.000 -0.145 0.000 0.946 216 Q CA 0.540 56.298 55.803 -0.074 0.000 0.859 216 Q CB 0.562 29.212 28.738 -0.146 0.000 0.946 216 Q HN 0.246 nan 8.270 nan 0.000 0.474 217 V N 3.148 122.914 119.914 -0.245 0.000 2.349 217 V HA 0.314 4.432 4.120 -0.003 0.000 0.284 217 V C -0.631 175.175 176.094 -0.481 0.000 1.014 217 V CA -0.637 61.386 62.300 -0.460 0.000 0.826 217 V CB 0.770 32.142 31.823 -0.752 0.000 1.009 217 V HN 0.324 nan 8.190 nan 0.000 0.431 218 H N 2.118 120.923 119.070 -0.442 0.000 3.024 218 H HA 0.573 5.127 4.556 -0.003 0.000 0.324 218 H C -0.810 174.460 175.328 -0.096 0.000 1.347 218 H CA -0.209 55.638 56.048 -0.336 0.000 1.182 218 H CB 1.872 31.514 29.762 -0.201 0.000 1.889 218 H HN 0.531 nan 8.280 nan 0.000 0.528 219 T N -1.333 113.310 114.554 0.148 0.000 2.864 219 T HA 0.202 4.550 4.350 -0.003 0.000 0.276 219 T C 0.852 175.620 174.700 0.112 0.000 1.006 219 T CA -0.673 61.499 62.100 0.119 0.000 0.970 219 T CB 1.289 70.301 68.868 0.241 0.000 1.420 219 T HN 0.569 nan 8.240 nan 0.000 0.601 220 E N -0.221 119.890 120.200 -0.149 0.000 2.409 220 E HA 0.000 4.349 4.350 -0.003 0.000 0.198 220 E C 0.838 177.253 176.600 -0.310 0.000 1.024 220 E CA 0.978 57.183 56.400 -0.325 0.000 0.861 220 E CB -0.183 29.127 29.700 -0.650 0.000 0.788 220 E HN 0.708 nan 8.360 nan 0.000 0.521 221 Y N -0.957 119.432 120.300 0.149 0.000 2.589 221 Y HA 0.146 4.694 4.550 -0.003 0.000 0.271 221 Y C 1.146 177.139 175.900 0.154 0.000 1.107 221 Y CA -0.154 58.023 58.100 0.128 0.000 1.273 221 Y CB 0.514 39.045 38.460 0.118 0.000 1.266 221 Y HN -0.102 nan 8.280 nan 0.000 0.504 222 S N -0.536 115.387 115.700 0.372 0.000 2.625 222 S HA 0.831 5.300 4.470 -0.003 0.000 0.271 222 S C -0.527 174.289 174.600 0.360 0.000 1.161 222 S CA -0.080 58.344 58.200 0.373 0.000 0.820 222 S CB 2.330 65.785 63.200 0.425 0.000 1.137 222 S HN 0.266 nan 8.310 nan 0.000 0.470 223 S N -0.157 115.715 115.700 0.287 0.000 2.661 223 S HA 0.842 5.311 4.470 -0.003 0.000 0.268 223 S C -1.627 172.976 174.600 0.006 0.000 1.162 223 S CA -0.607 57.556 58.200 -0.062 0.000 0.817 223 S CB 0.591 63.748 63.200 -0.072 0.000 1.141 223 S HN 2.054 nan 8.310 nan 0.000 0.477 224 L N -2.097 119.001 121.223 -0.208 0.000 2.502 224 L HA 0.858 5.196 4.340 -0.003 0.000 0.253 224 L C -0.840 175.933 176.870 -0.162 0.000 1.070 224 L CA -0.979 53.815 54.840 -0.076 0.000 0.871 224 L CB 1.024 43.118 42.059 0.057 0.000 1.487 224 L HN 0.903 nan 8.230 nan 0.000 0.408 225 R N -0.227 120.217 120.500 -0.092 0.000 2.803 225 R HA 0.879 5.217 4.340 -0.003 0.000 0.276 225 R C -1.123 175.146 176.300 -0.053 0.000 0.978 225 R CA -0.884 55.151 56.100 -0.109 0.000 0.939 225 R CB 2.077 32.333 30.300 -0.073 0.000 1.179 225 R HN 0.817 nan 8.270 nan 0.000 0.472 226 S N 1.435 117.102 115.700 -0.054 0.000 2.536 226 S HA 0.599 5.067 4.470 -0.003 0.000 0.271 226 S C -1.340 173.275 174.600 0.025 0.000 1.134 226 S CA -0.634 57.597 58.200 0.051 0.000 0.897 226 S CB 1.044 64.395 63.200 0.252 0.000 1.094 226 S HN 0.464 nan 8.310 nan 0.000 0.473 227 I N 3.539 124.144 120.570 0.059 0.000 2.466 227 I HA 0.439 4.607 4.170 -0.003 0.000 0.289 227 I C -0.857 175.328 176.117 0.115 0.000 1.026 227 I CA -0.920 60.427 61.300 0.078 0.000 1.078 227 I CB 2.155 40.200 38.000 0.075 0.000 1.249 227 I HN 0.336 nan 8.210 nan 0.000 0.429 228 V N 6.695 126.722 119.914 0.187 0.000 2.407 228 V HA 0.336 4.454 4.120 -0.003 0.000 0.278 228 V C 0.168 176.383 176.094 0.202 0.000 1.037 228 V CA -0.702 61.709 62.300 0.184 0.000 0.900 228 V CB 1.509 33.505 31.823 0.287 0.000 0.983 228 V HN 0.517 nan 8.190 nan 0.000 0.459 229 V N 2.429 122.402 119.914 0.098 0.000 2.612 229 V HA 1.037 5.155 4.120 -0.003 0.000 0.301 229 V C 0.060 176.116 176.094 -0.064 0.000 1.046 229 V CA -0.407 61.943 62.300 0.083 0.000 0.946 229 V CB 1.377 33.282 31.823 0.136 0.000 1.003 229 V HN 1.161 nan 8.190 nan 0.000 0.459 230 A N 3.235 125.865 122.820 -0.316 0.000 2.572 230 A HA 0.730 5.048 4.320 -0.003 0.000 0.295 230 A C -0.300 176.528 177.584 -1.259 0.000 1.072 230 A CA -0.804 50.780 52.037 -0.754 0.000 0.691 230 A CB 1.432 19.978 19.000 -0.757 0.000 1.291 230 A HN 1.257 nan 8.150 nan 0.000 0.404 231 N N 0.438 118.176 118.700 -1.603 0.000 2.326 231 N HA -0.013 4.725 4.740 -0.003 0.000 0.239 231 N C 0.750 176.048 175.510 -0.353 0.000 1.301 231 N CA 0.044 52.347 53.050 -1.245 0.000 0.909 231 N CB 0.030 37.885 38.487 -1.055 0.000 1.156 231 N HN 0.731 nan 8.380 nan 0.000 0.462 232 Y N 0.455 120.692 120.300 -0.105 0.000 2.102 232 Y HA -0.234 4.314 4.550 -0.003 0.000 0.280 232 Y C 1.393 177.323 175.900 0.051 0.000 1.178 232 Y CA 2.257 60.414 58.100 0.095 0.000 1.146 232 Y CB -0.088 38.407 38.460 0.058 0.000 0.968 232 Y HN 0.688 nan 8.280 nan 0.000 0.504 233 E N 0.244 120.370 120.200 -0.123 0.000 2.489 233 E HA -0.010 4.338 4.350 -0.003 0.000 0.193 233 E C 0.131 176.611 176.600 -0.201 0.000 1.057 233 E CA 0.785 57.072 56.400 -0.188 0.000 0.866 233 E CB -0.079 29.568 29.700 -0.088 0.000 0.916 233 E HN 0.459 nan 8.360 nan 0.000 0.500 234 E N -0.725 119.331 120.200 -0.241 0.000 2.637 234 E HA -0.241 4.107 4.350 -0.003 0.000 0.265 234 E C 0.533 176.957 176.600 -0.294 0.000 1.073 234 E CA 0.583 56.797 56.400 -0.310 0.000 0.778 234 E CB -1.884 27.697 29.700 -0.198 0.000 1.362 234 E HN 0.402 nan 8.360 nan 0.000 0.413 235 S N -0.715 114.811 115.700 -0.290 0.000 2.501 235 S HA 0.136 4.604 4.470 -0.003 0.000 0.220 235 S C 0.794 175.248 174.600 -0.242 0.000 0.997 235 S CA 0.052 58.121 58.200 -0.218 0.000 0.919 235 S CB 0.380 63.386 63.200 -0.323 0.000 0.778 235 S HN 0.308 nan 8.310 nan 0.000 0.523 236 I N 1.580 121.884 120.570 -0.444 0.000 2.418 236 I HA 0.440 4.609 4.170 -0.003 0.000 0.287 236 I C -0.819 175.045 176.117 -0.422 0.000 1.008 236 I CA -0.533 60.409 61.300 -0.597 0.000 1.104 236 I CB 1.974 39.438 38.000 -0.893 0.000 1.264 236 I HN -0.044 nan 8.210 nan 0.000 0.438 237 K N 7.640 127.990 120.400 -0.083 0.000 2.426 237 K HA 0.688 5.006 4.320 -0.003 0.000 0.254 237 K C -1.101 175.623 176.600 0.206 0.000 0.936 237 K CA -0.552 55.718 56.287 -0.027 0.000 0.801 237 K CB 2.358 34.853 32.500 -0.007 0.000 1.139 237 K HN 0.511 nan 8.250 nan 0.000 0.424 238 M N 4.163 123.814 119.600 0.086 0.000 2.060 238 M HA 0.286 4.764 4.480 -0.003 0.000 0.275 238 M C -2.672 173.617 176.300 -0.018 0.000 0.919 238 M CA -1.954 53.396 55.300 0.083 0.000 0.970 238 M CB 1.951 34.590 32.600 0.066 0.000 1.670 238 M HN 0.150 nan 8.290 nan 0.000 0.440 239 P HA 0.190 nan 4.420 nan 0.000 0.268 239 P C -0.969 176.290 177.300 -0.068 0.000 1.204 239 P CA -0.034 63.010 63.100 -0.094 0.000 0.768 239 P CB 0.588 32.159 31.700 -0.215 0.000 0.842 240 I N 3.230 123.783 120.570 -0.028 0.000 2.410 240 I HA 0.311 4.479 4.170 -0.003 0.000 0.286 240 I C -0.077 176.025 176.117 -0.025 0.000 1.009 240 I CA -0.527 60.734 61.300 -0.063 0.000 1.111 240 I CB 1.339 39.334 38.000 -0.008 0.000 1.262 240 I HN 0.260 nan 8.210 nan 0.000 0.443 241 N N 5.627 124.292 118.700 -0.058 0.000 2.430 241 N HA 0.560 5.298 4.740 -0.003 0.000 0.298 241 N C -0.447 175.049 175.510 -0.023 0.000 1.130 241 N CA -0.545 52.509 53.050 0.006 0.000 0.894 241 N CB 2.289 40.808 38.487 0.055 0.000 1.209 241 N HN 0.601 nan 8.380 nan 0.000 0.503 242 E N -0.588 119.618 120.200 0.011 0.000 2.393 242 E HA 0.576 4.924 4.350 -0.003 0.000 0.273 242 E C -2.996 173.632 176.600 0.046 0.000 0.918 242 E CA -1.988 54.423 56.400 0.017 0.000 0.773 242 E CB 2.200 31.907 29.700 0.010 0.000 1.275 242 E HN 0.151 nan 8.360 nan 0.000 0.451 243 P HA 0.222 nan 4.420 nan 0.000 0.272 243 P C -1.006 176.328 177.300 0.055 0.000 1.230 243 P CA -0.016 63.136 63.100 0.086 0.000 0.788 243 P CB 1.050 32.805 31.700 0.092 0.000 0.949 244 A N 2.260 125.117 122.820 0.061 0.000 2.564 244 A HA 0.794 5.112 4.320 -0.003 0.000 0.288 244 A C -2.844 174.762 177.584 0.037 0.000 1.164 244 A CA -1.739 50.312 52.037 0.023 0.000 0.712 244 A CB 0.337 19.324 19.000 -0.022 0.000 1.303 244 A HN 0.287 nan 8.150 nan 0.000 0.418 245 P HA 0.543 nan 4.420 nan 0.000 0.274 245 P C 0.101 177.423 177.300 0.037 0.000 1.231 245 P CA 0.270 63.383 63.100 0.022 0.000 0.790 245 P CB 1.200 32.899 31.700 -0.002 0.000 0.951 246 G N 0.280 109.117 108.800 0.061 0.000 2.506 246 G HA2 0.184 4.142 3.960 -0.003 0.000 0.292 246 G HA3 0.184 4.142 3.960 -0.003 0.000 0.292 246 G C 0.068 175.028 174.900 0.099 0.000 1.425 246 G CA -0.578 44.575 45.100 0.089 0.000 0.788 246 G HN 0.377 nan 8.290 nan 0.000 0.490 247 K N -0.548 119.929 120.400 0.130 0.000 2.147 247 K HA 0.010 4.328 4.320 -0.003 0.000 0.205 247 K C 0.699 177.370 176.600 0.117 0.000 1.049 247 K CA 1.127 57.491 56.287 0.129 0.000 0.936 247 K CB -0.134 32.478 32.500 0.186 0.000 0.722 247 K HN 0.391 nan 8.250 nan 0.000 0.446 248 K N 0.509 120.998 120.400 0.149 0.000 2.350 248 K HA 0.196 4.514 4.320 -0.003 0.000 0.241 248 K C -1.046 175.629 176.600 0.125 0.000 0.994 248 K CA -0.929 55.422 56.287 0.107 0.000 0.839 248 K CB 1.777 34.317 32.500 0.067 0.000 1.244 248 K HN -0.145 nan 8.250 nan 0.000 0.443 249 K N 1.337 121.797 120.400 0.099 0.000 2.484 249 K HA -0.015 4.303 4.320 -0.003 0.000 0.280 249 K C -0.081 176.612 176.600 0.154 0.000 1.013 249 K CA 0.240 56.595 56.287 0.113 0.000 1.029 249 K CB 0.610 33.169 32.500 0.097 0.000 0.902 249 K HN 0.510 nan 8.250 nan 0.000 0.481 250 S N 2.667 118.471 115.700 0.173 0.000 2.564 250 S HA -0.033 4.436 4.470 -0.003 0.000 0.278 250 S C 1.314 176.027 174.600 0.189 0.000 1.333 250 S CA -0.232 58.103 58.200 0.225 0.000 1.048 250 S CB 0.982 64.319 63.200 0.228 0.000 0.900 250 S HN 0.760 nan 8.310 nan 0.000 0.505 251 Q N 4.099 123.988 119.800 0.148 0.000 2.234 251 Q HA -0.144 4.194 4.340 -0.003 0.000 0.206 251 Q C 1.361 177.448 176.000 0.145 0.000 0.980 251 Q CA 1.305 57.191 55.803 0.139 0.000 0.869 251 Q CB -0.345 28.374 28.738 -0.031 0.000 0.912 251 Q HN 0.749 nan 8.270 nan 0.000 0.436 252 I N 0.996 121.657 120.570 0.153 0.000 2.315 252 I HA -0.192 3.976 4.170 -0.003 0.000 0.248 252 I C 2.423 178.656 176.117 0.195 0.000 1.117 252 I CA 1.314 62.702 61.300 0.146 0.000 1.404 252 I CB -1.150 36.922 38.000 0.120 0.000 1.071 252 I HN 0.299 nan 8.210 nan 0.000 0.419 253 Q N 1.409 121.314 119.800 0.176 0.000 2.119 253 Q HA -0.200 4.138 4.340 -0.003 0.000 0.201 253 Q C 2.153 178.267 176.000 0.192 0.000 0.972 253 Q CA 1.639 57.538 55.803 0.161 0.000 0.847 253 Q CB -0.221 28.591 28.738 0.123 0.000 0.903 253 Q HN 0.514 nan 8.270 nan 0.000 0.433 254 E N -1.143 119.197 120.200 0.233 0.000 2.058 254 E HA -0.271 4.077 4.350 -0.003 0.000 0.194 254 E C 1.778 178.594 176.600 0.361 0.000 0.997 254 E CA 1.375 57.958 56.400 0.305 0.000 0.801 254 E CB -0.372 29.518 29.700 0.317 0.000 0.746 254 E HN 0.585 nan 8.360 nan 0.000 0.450 255 Y N 0.832 121.262 120.300 0.217 0.000 2.097 255 Y HA -0.274 4.274 4.550 -0.003 0.000 0.282 255 Y C 2.190 178.187 175.900 0.163 0.000 1.152 255 Y CA 1.948 60.164 58.100 0.193 0.000 1.136 255 Y CB -0.383 38.145 38.460 0.113 0.000 0.975 255 Y HN -0.090 nan 8.280 nan 0.000 0.498 256 V N 0.791 120.881 119.914 0.295 0.000 2.332 256 V HA -0.317 3.801 4.120 -0.003 0.000 0.248 256 V C 2.007 178.104 176.094 0.005 0.000 1.055 256 V CA 2.143 64.534 62.300 0.152 0.000 1.038 256 V CB -0.738 31.186 31.823 0.168 0.000 0.651 256 V HN 0.453 nan 8.190 nan 0.000 0.450 257 D N -0.745 119.663 120.400 0.013 0.000 2.116 257 D HA -0.201 4.437 4.640 -0.003 0.000 0.193 257 D C 1.953 178.081 176.300 -0.286 0.000 0.998 257 D CA 1.835 55.754 54.000 -0.134 0.000 0.836 257 D CB -0.259 40.450 40.800 -0.150 0.000 0.951 257 D HN 0.598 nan 8.370 nan 0.000 0.449 258 Y N -0.412 119.825 120.300 -0.104 0.000 2.517 258 Y HA 0.061 4.610 4.550 -0.002 0.000 0.281 258 Y C 1.937 177.714 175.900 -0.205 0.000 1.125 258 Y CA 0.290 58.311 58.100 -0.131 0.000 1.283 258 Y CB 0.083 38.485 38.460 -0.098 0.000 1.042 258 Y HN -0.106 nan 8.280 nan 0.000 0.547 259 N N -0.411 118.171 118.700 -0.197 0.000 2.392 259 N HA 0.053 4.791 4.740 -0.003 0.000 0.177 259 N C 1.482 176.871 175.510 -0.202 0.000 1.066 259 N CA 1.035 53.953 53.050 -0.221 0.000 0.895 259 N CB 0.204 38.425 38.487 -0.444 0.000 0.988 259 N HN 0.273 nan 8.380 nan 0.000 0.457 260 G N -1.617 107.070 108.800 -0.189 0.000 2.143 260 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.249 260 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.249 260 G C 0.464 175.294 174.900 -0.116 0.000 0.981 260 G CA 0.365 45.343 45.100 -0.204 0.000 0.665 260 G HN 0.908 nan 8.290 nan 0.000 0.528 261 G N -1.582 107.206 108.800 -0.019 0.000 2.350 261 G HA2 0.620 4.578 3.960 -0.003 0.000 0.282 261 G HA3 0.620 4.578 3.960 -0.003 0.000 0.282 261 G C 0.085 175.089 174.900 0.173 0.000 1.314 261 G CA 0.821 45.960 45.100 0.065 0.000 0.915 261 G HN 1.980 nan 8.290 nan 0.000 0.499 262 A N -0.935 121.983 122.820 0.164 0.000 2.483 262 A HA 0.803 5.121 4.320 -0.003 0.000 0.238 262 A C 1.035 178.786 177.584 0.279 0.000 1.070 262 A CA 1.703 53.842 52.037 0.171 0.000 0.770 262 A CB 0.274 19.328 19.000 0.090 0.000 1.008 262 A HN 2.618 nan 8.150 nan 0.000 0.497 263 G N -1.026 107.923 108.800 0.248 0.000 2.342 263 G HA2 0.472 4.430 3.960 -0.003 0.000 0.297 263 G HA3 0.472 4.430 3.960 -0.003 0.000 0.297 263 G C -1.202 173.748 174.900 0.084 0.000 1.313 263 G CA -0.325 44.947 45.100 0.285 0.000 0.830 263 G HN 1.055 nan 8.290 nan 0.000 0.506 264 V N 1.504 121.473 119.914 0.092 0.000 2.479 264 V HA 0.157 4.275 4.120 -0.003 0.000 0.281 264 V C 1.522 177.513 176.094 -0.173 0.000 1.031 264 V CA 0.652 62.897 62.300 -0.091 0.000 1.038 264 V CB 1.276 33.011 31.823 -0.147 0.000 0.981 264 V HN 0.858 nan 8.190 nan 0.000 0.478 265 Q N 4.161 123.703 119.800 -0.430 0.000 2.134 265 Q HA 0.034 4.372 4.340 -0.003 0.000 0.195 265 Q C 0.476 176.135 176.000 -0.569 0.000 0.958 265 Q CA 0.790 56.296 55.803 -0.494 0.000 0.840 265 Q CB 0.398 28.782 28.738 -0.590 0.000 0.918 265 Q HN 0.949 nan 8.270 nan 0.000 0.467 266 H N -2.188 116.482 119.070 -0.667 0.000 3.012 266 H HA 0.441 4.996 4.556 -0.003 0.000 0.367 266 H C -1.526 173.563 175.328 -0.397 0.000 1.211 266 H CA -0.911 54.684 56.048 -0.754 0.000 1.139 266 H CB 0.840 29.760 29.762 -1.404 0.000 1.838 266 H HN 0.061 nan 8.280 nan 0.000 0.550 267 I N 2.176 122.642 120.570 -0.173 0.000 2.406 267 I HA 0.501 4.670 4.170 -0.003 0.000 0.290 267 I C 0.055 176.154 176.117 -0.031 0.000 0.999 267 I CA -0.784 60.429 61.300 -0.144 0.000 1.124 267 I CB 1.706 39.684 38.000 -0.037 0.000 1.289 267 I HN 0.726 nan 8.210 nan 0.000 0.441 268 A N 7.853 130.552 122.820 -0.201 0.000 2.292 268 A HA 0.840 5.158 4.320 -0.003 0.000 0.319 268 A C -0.730 176.805 177.584 -0.083 0.000 1.206 268 A CA -0.457 51.479 52.037 -0.168 0.000 0.835 268 A CB 0.627 19.217 19.000 -0.683 0.000 1.164 268 A HN 0.701 nan 8.150 nan 0.000 0.505 269 L N 2.344 123.591 121.223 0.040 0.000 2.333 269 L HA 0.462 4.800 4.340 -0.003 0.000 0.280 269 L C 0.231 177.121 176.870 0.033 0.000 1.004 269 L CA -0.583 54.283 54.840 0.043 0.000 0.820 269 L CB 1.791 43.902 42.059 0.086 0.000 1.247 269 L HN 0.778 nan 8.230 nan 0.000 0.416 270 K N 1.696 122.099 120.400 0.006 0.000 2.218 270 K HA 0.460 4.778 4.320 -0.003 0.000 0.276 270 K C -0.490 176.093 176.600 -0.029 0.000 1.022 270 K CA -0.117 56.166 56.287 -0.006 0.000 0.946 270 K CB 1.391 33.884 32.500 -0.012 0.000 1.000 270 K HN 0.592 nan 8.250 nan 0.000 0.468 271 T N 1.629 116.162 114.554 -0.036 0.000 2.906 271 T HA 0.264 4.612 4.350 -0.003 0.000 0.295 271 T C -0.408 174.247 174.700 -0.075 0.000 1.075 271 T CA -0.681 61.390 62.100 -0.049 0.000 1.005 271 T CB 1.275 70.125 68.868 -0.030 0.000 1.136 271 T HN 0.611 nan 8.240 nan 0.000 0.498 272 E N 1.781 121.937 120.200 -0.074 0.000 2.501 272 E HA 0.206 4.554 4.350 -0.003 0.000 0.200 272 E C -0.527 176.041 176.600 -0.053 0.000 1.016 272 E CA 0.076 56.423 56.400 -0.089 0.000 0.921 272 E CB 0.510 30.163 29.700 -0.077 0.000 1.034 272 E HN 0.569 nan 8.360 nan 0.000 0.468 273 D N 0.524 120.900 120.400 -0.040 0.000 2.668 273 D HA 0.127 4.765 4.640 -0.003 0.000 0.247 273 D C 0.382 176.663 176.300 -0.033 0.000 1.268 273 D CA -0.219 53.767 54.000 -0.024 0.000 0.842 273 D CB -0.119 40.659 40.800 -0.036 0.000 1.399 273 D HN -0.012 nan 8.370 nan 0.000 0.530 274 I N 1.745 122.310 120.570 -0.009 0.000 2.439 274 I HA -0.079 4.089 4.170 -0.003 0.000 0.251 274 I C 1.722 177.810 176.117 -0.047 0.000 1.139 274 I CA 0.817 62.108 61.300 -0.015 0.000 1.438 274 I CB 0.259 38.269 38.000 0.017 0.000 1.085 274 I HN 0.357 nan 8.210 nan 0.000 0.427 275 I N 0.121 120.665 120.570 -0.043 0.000 2.252 275 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 275 I C 2.351 178.385 176.117 -0.138 0.000 1.102 275 I CA 1.603 62.858 61.300 -0.076 0.000 1.385 275 I CB -0.557 37.411 38.000 -0.053 0.000 1.064 275 I HN 0.190 nan 8.210 nan 0.000 0.414 276 T N 0.803 115.255 114.554 -0.170 0.000 2.708 276 T HA -0.184 4.164 4.350 -0.003 0.000 0.266 276 T C 2.067 176.570 174.700 -0.329 0.000 1.037 276 T CA 1.503 63.400 62.100 -0.338 0.000 1.146 276 T CB -0.370 68.330 68.868 -0.280 0.000 0.865 276 T HN 0.474 nan 8.240 nan 0.000 0.435 277 A N 1.731 124.463 122.820 -0.147 0.000 1.865 277 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 277 A C 2.204 179.779 177.584 -0.015 0.000 1.191 277 A CA 1.371 53.379 52.037 -0.049 0.000 0.623 277 A CB -0.661 18.331 19.000 -0.013 0.000 0.826 277 A HN 0.407 nan 8.150 nan 0.000 0.444 278 I N -0.617 119.906 120.570 -0.079 0.000 2.353 278 I HA -0.121 4.047 4.170 -0.003 0.000 0.248 278 I C 2.448 178.520 176.117 -0.074 0.000 1.119 278 I CA 1.403 62.620 61.300 -0.140 0.000 1.417 278 I CB -1.394 36.413 38.000 -0.320 0.000 1.078 278 I HN 0.417 nan 8.210 nan 0.000 0.421 279 R N 0.382 120.829 120.500 -0.088 0.000 2.083 279 R HA -0.191 4.147 4.340 -0.003 0.000 0.237 279 R C 2.366 178.742 176.300 0.126 0.000 1.137 279 R CA 1.723 57.808 56.100 -0.025 0.000 0.951 279 R CB -0.235 30.011 30.300 -0.091 0.000 0.851 279 R HN 0.483 nan 8.270 nan 0.000 0.434 280 H N -0.551 118.526 119.070 0.013 0.000 2.403 280 H HA -0.029 4.526 4.556 -0.003 0.000 0.298 280 H C 2.208 177.564 175.328 0.047 0.000 1.059 280 H CA 1.010 57.069 56.048 0.019 0.000 1.363 280 H CB 0.143 29.907 29.762 0.003 0.000 1.410 280 H HN 0.164 nan 8.280 nan 0.000 0.528 281 L N 0.452 121.807 121.223 0.220 0.000 2.046 281 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 281 L C 2.543 179.554 176.870 0.236 0.000 1.077 281 L CA 1.251 56.229 54.840 0.231 0.000 0.747 281 L CB -0.258 42.028 42.059 0.379 0.000 0.896 281 L HN 0.216 nan 8.230 nan 0.000 0.432 282 R N -0.120 120.536 120.500 0.260 0.000 2.096 282 R HA -0.161 4.177 4.340 -0.003 0.000 0.235 282 R C 2.160 178.531 176.300 0.118 0.000 1.127 282 R CA 1.321 57.549 56.100 0.212 0.000 0.968 282 R CB -0.270 30.125 30.300 0.157 0.000 0.861 282 R HN 0.447 nan 8.270 nan 0.000 0.440 283 E N 0.264 120.525 120.200 0.102 0.000 2.153 283 E HA -0.167 4.182 4.350 -0.003 0.000 0.194 283 E C 1.845 178.460 176.600 0.026 0.000 0.988 283 E CA 0.908 57.343 56.400 0.057 0.000 0.811 283 E CB 0.041 29.771 29.700 0.050 0.000 0.746 283 E HN 0.259 nan 8.360 nan 0.000 0.466 284 R N -0.805 119.711 120.500 0.027 0.000 2.299 284 R HA 0.031 4.369 4.340 -0.003 0.000 0.197 284 R C 1.050 177.332 176.300 -0.029 0.000 0.971 284 R CA 0.571 56.663 56.100 -0.013 0.000 1.030 284 R CB 0.491 30.776 30.300 -0.025 0.000 0.932 284 R HN 0.247 nan 8.270 nan 0.000 0.477 285 G N 0.680 109.482 108.800 0.002 0.000 2.148 285 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.203 285 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.203 285 G C -0.337 174.546 174.900 -0.027 0.000 0.993 285 G CA -0.530 44.566 45.100 -0.006 0.000 0.661 285 G HN 0.148 nan 8.290 nan 0.000 0.518 286 L N 1.510 122.715 121.223 -0.031 0.000 2.349 286 L HA 0.632 4.970 4.340 -0.003 0.000 0.275 286 L C 0.470 177.264 176.870 -0.126 0.000 1.115 286 L CA -0.206 54.557 54.840 -0.127 0.000 0.820 286 L CB 0.666 42.618 42.059 -0.178 0.000 1.135 286 L HN 0.266 nan 8.230 nan 0.000 0.445 287 E N 3.743 123.818 120.200 -0.209 0.000 2.214 287 E HA 0.426 4.774 4.350 -0.003 0.000 0.274 287 E C -1.369 175.023 176.600 -0.348 0.000 0.977 287 E CA -0.410 55.920 56.400 -0.117 0.000 0.827 287 E CB 1.430 31.104 29.700 -0.043 0.000 1.130 287 E HN 0.393 nan 8.360 nan 0.000 0.394 288 F N 0.699 120.681 119.950 0.053 0.000 2.611 288 F HA 0.382 4.908 4.527 -0.003 0.000 0.324 288 F C 0.316 176.135 175.800 0.032 0.000 1.061 288 F CA -0.924 57.115 58.000 0.066 0.000 0.954 288 F CB 0.891 39.934 39.000 0.072 0.000 1.301 288 F HN 0.164 nan 8.300 nan 0.000 0.482 289 L N 0.591 121.952 121.223 0.230 0.000 2.475 289 L HA 0.358 4.696 4.340 -0.003 0.000 0.250 289 L C 0.390 177.318 176.870 0.096 0.000 1.224 289 L CA -0.056 54.846 54.840 0.102 0.000 0.821 289 L CB 0.771 42.880 42.059 0.083 0.000 1.141 289 L HN 0.597 nan 8.230 nan 0.000 0.494 290 S N -0.727 114.997 115.700 0.040 0.000 2.715 290 S HA 0.802 5.270 4.470 -0.003 0.000 0.307 290 S C -1.024 173.578 174.600 0.003 0.000 1.119 290 S CA -0.554 57.667 58.200 0.035 0.000 0.937 290 S CB 1.931 65.153 63.200 0.037 0.000 1.150 290 S HN 0.267 nan 8.310 nan 0.000 0.521 291 V N 3.199 123.125 119.914 0.021 0.000 2.851 291 V HA 0.520 4.638 4.120 -0.003 0.000 0.307 291 V C -2.333 173.805 176.094 0.072 0.000 1.129 291 V CA -1.420 60.864 62.300 -0.025 0.000 0.932 291 V CB 1.993 33.761 31.823 -0.091 0.000 1.024 291 V HN 0.866 nan 8.190 nan 0.000 0.426 292 P HA 0.306 nan 4.420 nan 0.000 0.274 292 P C 0.704 178.123 177.300 0.199 0.000 1.237 292 P CA -0.213 62.952 63.100 0.109 0.000 0.793 292 P CB 1.175 32.924 31.700 0.082 0.000 0.977 293 S N 0.641 116.454 115.700 0.189 0.000 2.383 293 S HA -0.163 4.306 4.470 -0.003 0.000 0.229 293 S C 1.868 176.596 174.600 0.214 0.000 1.030 293 S CA 2.116 60.457 58.200 0.234 0.000 1.002 293 S CB -1.172 62.110 63.200 0.138 0.000 0.829 293 S HN 0.808 nan 8.310 nan 0.000 0.467 294 T N -0.365 114.270 114.554 0.136 0.000 2.778 294 T HA -0.244 4.104 4.350 -0.003 0.000 0.269 294 T C 1.587 176.323 174.700 0.059 0.000 1.050 294 T CA 1.490 63.641 62.100 0.086 0.000 1.137 294 T CB -0.836 68.067 68.868 0.060 0.000 0.860 294 T HN 0.505 nan 8.240 nan 0.000 0.468 295 Y N 1.529 121.776 120.300 -0.088 0.000 2.128 295 Y HA -0.198 4.350 4.550 -0.003 0.000 0.284 295 Y C 2.083 177.791 175.900 -0.320 0.000 1.154 295 Y CA 1.244 59.192 58.100 -0.253 0.000 1.149 295 Y CB -0.569 37.635 38.460 -0.426 0.000 0.976 295 Y HN 0.231 nan 8.280 nan 0.000 0.505 296 Y N 0.372 120.744 120.300 0.120 0.000 2.314 296 Y HA -0.107 4.441 4.550 -0.003 0.000 0.293 296 Y C 2.329 178.203 175.900 -0.042 0.000 1.129 296 Y CA 1.283 59.401 58.100 0.030 0.000 1.201 296 Y CB -0.345 38.179 38.460 0.106 0.000 0.999 296 Y HN 0.032 nan 8.280 nan 0.000 0.541 297 K N 0.177 120.627 120.400 0.082 0.000 2.057 297 K HA -0.210 4.109 4.320 -0.003 0.000 0.206 297 K C 1.965 178.539 176.600 -0.043 0.000 1.050 297 K CA 1.603 57.905 56.287 0.026 0.000 0.935 297 K CB -0.267 32.251 32.500 0.030 0.000 0.715 297 K HN 0.458 nan 8.250 nan 0.000 0.439 298 Q N 0.656 120.392 119.800 -0.107 0.000 2.084 298 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 298 Q C 2.181 178.073 176.000 -0.180 0.000 0.978 298 Q CA 1.019 56.735 55.803 -0.145 0.000 0.844 298 Q CB -0.157 28.466 28.738 -0.192 0.000 0.898 298 Q HN 0.147 nan 8.270 nan 0.000 0.426 299 L N 1.059 122.108 121.223 -0.289 0.000 2.012 299 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 299 L C 2.106 178.924 176.870 -0.086 0.000 1.073 299 L CA 1.797 56.499 54.840 -0.230 0.000 0.748 299 L CB -0.243 41.635 42.059 -0.302 0.000 0.891 299 L HN 0.017 nan 8.230 nan 0.000 0.431 300 R N -0.683 119.787 120.500 -0.050 0.000 2.091 300 R HA -0.209 4.129 4.340 -0.003 0.000 0.238 300 R C 2.229 178.506 176.300 -0.038 0.000 1.136 300 R CA 1.487 57.569 56.100 -0.029 0.000 0.959 300 R CB -0.380 29.917 30.300 -0.005 0.000 0.856 300 R HN 0.411 nan 8.270 nan 0.000 0.437 301 E N 1.220 121.397 120.200 -0.038 0.000 2.047 301 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 301 E C 1.523 178.108 176.600 -0.026 0.000 0.987 301 E CA 1.556 57.937 56.400 -0.031 0.000 0.799 301 E CB 0.138 29.821 29.700 -0.029 0.000 0.752 301 E HN 0.145 nan 8.360 nan 0.000 0.449 302 K N -0.160 120.227 120.400 -0.021 0.000 2.147 302 K HA -0.054 4.264 4.320 -0.003 0.000 0.205 302 K C 2.057 178.664 176.600 0.011 0.000 1.049 302 K CA 1.140 57.440 56.287 0.023 0.000 0.936 302 K CB -0.154 32.387 32.500 0.069 0.000 0.722 302 K HN 0.178 nan 8.250 nan 0.000 0.446 303 L N 0.975 122.171 121.223 -0.044 0.000 2.362 303 L HA -0.154 4.184 4.340 -0.003 0.000 0.219 303 L C 1.851 178.649 176.870 -0.120 0.000 1.134 303 L CA 1.010 55.766 54.840 -0.140 0.000 0.807 303 L CB -0.233 41.729 42.059 -0.162 0.000 0.927 303 L HN 0.129 nan 8.230 nan 0.000 0.447 304 K N -0.438 119.920 120.400 -0.070 0.000 2.283 304 K HA -0.102 4.216 4.320 -0.003 0.000 0.202 304 K C 1.678 178.247 176.600 -0.051 0.000 1.048 304 K CA 1.719 57.972 56.287 -0.057 0.000 0.948 304 K CB -0.065 32.413 32.500 -0.037 0.000 0.742 304 K HN 0.426 nan 8.250 nan 0.000 0.458 305 T N -2.915 111.614 114.554 -0.043 0.000 3.040 305 T HA 0.369 4.718 4.350 -0.003 0.000 0.266 305 T C 0.477 175.160 174.700 -0.030 0.000 1.005 305 T CA -0.479 61.606 62.100 -0.025 0.000 0.906 305 T CB 0.448 69.316 68.868 0.000 0.000 1.082 305 T HN 0.055 nan 8.240 nan 0.000 0.531 306 A N 1.966 124.734 122.820 -0.087 0.000 2.425 306 A HA 0.487 4.805 4.320 -0.003 0.000 0.242 306 A C 1.331 178.840 177.584 -0.126 0.000 1.077 306 A CA -0.532 51.414 52.037 -0.152 0.000 0.781 306 A CB 0.487 19.167 19.000 -0.534 0.000 1.020 306 A HN 0.172 nan 8.150 nan 0.000 0.494 307 K N 0.554 120.911 120.400 -0.073 0.000 2.365 307 K HA 0.024 4.342 4.320 -0.003 0.000 0.197 307 K C 0.583 177.144 176.600 -0.065 0.000 1.042 307 K CA 0.575 56.837 56.287 -0.042 0.000 0.987 307 K CB -0.748 31.758 32.500 0.010 0.000 0.779 307 K HN 0.785 nan 8.250 nan 0.000 0.484 308 I N -1.485 119.008 120.570 -0.129 0.000 2.918 308 I HA 0.446 4.614 4.170 -0.003 0.000 0.316 308 I C -0.354 175.633 176.117 -0.216 0.000 1.001 308 I CA -1.288 59.941 61.300 -0.118 0.000 1.142 308 I CB 0.808 38.788 38.000 -0.033 0.000 1.356 308 I HN -0.322 nan 8.210 nan 0.000 0.524 309 K N 2.694 122.989 120.400 -0.175 0.000 2.376 309 K HA 0.635 4.953 4.320 -0.003 0.000 0.257 309 K C -1.710 174.693 176.600 -0.327 0.000 0.939 309 K CA -0.611 55.545 56.287 -0.219 0.000 0.809 309 K CB 1.558 33.986 32.500 -0.120 0.000 1.121 309 K HN 0.588 nan 8.250 nan 0.000 0.425 310 V N 6.044 125.669 119.914 -0.481 0.000 2.432 310 V HA 0.168 4.286 4.120 -0.003 0.000 0.271 310 V C 0.583 176.521 176.094 -0.260 0.000 1.046 310 V CA -0.265 61.643 62.300 -0.655 0.000 0.945 310 V CB 1.203 32.663 31.823 -0.604 0.000 0.992 310 V HN 0.775 nan 8.190 nan 0.000 0.471 311 K N 2.106 122.427 120.400 -0.132 0.000 2.262 311 K HA 0.107 4.425 4.320 -0.003 0.000 0.200 311 K C 0.534 177.114 176.600 -0.033 0.000 1.049 311 K CA 0.268 56.516 56.287 -0.064 0.000 0.979 311 K CB 0.065 32.541 32.500 -0.040 0.000 0.773 311 K HN 0.654 nan 8.250 nan 0.000 0.474 312 E N 1.607 121.804 120.200 -0.004 0.000 2.392 312 E HA -0.016 4.332 4.350 -0.003 0.000 0.264 312 E C -0.164 176.428 176.600 -0.013 0.000 1.024 312 E CA -0.089 56.322 56.400 0.019 0.000 0.903 312 E CB 0.260 30.002 29.700 0.070 0.000 0.963 312 E HN 0.053 nan 8.360 nan 0.000 0.432 313 N N 3.596 122.287 118.700 -0.014 0.000 2.440 313 N HA -0.081 4.657 4.740 -0.003 0.000 0.265 313 N C 0.535 176.029 175.510 -0.025 0.000 1.239 313 N CA -0.074 52.961 53.050 -0.026 0.000 0.909 313 N CB 0.453 38.923 38.487 -0.028 0.000 1.066 313 N HN 0.401 nan 8.380 nan 0.000 0.474 314 I N 2.766 123.321 120.570 -0.025 0.000 2.493 314 I HA -0.201 3.967 4.170 -0.003 0.000 0.254 314 I C 1.385 177.471 176.117 -0.052 0.000 1.160 314 I CA 0.872 62.167 61.300 -0.008 0.000 1.445 314 I CB -0.749 37.260 38.000 0.014 0.000 1.086 314 I HN 0.522 nan 8.210 nan 0.000 0.433 315 D N 1.332 121.697 120.400 -0.059 0.000 2.144 315 D HA -0.100 4.538 4.640 -0.003 0.000 0.199 315 D C 2.279 178.511 176.300 -0.114 0.000 0.984 315 D CA 1.477 55.425 54.000 -0.087 0.000 0.834 315 D CB 0.075 40.839 40.800 -0.060 0.000 0.955 315 D HN 0.317 nan 8.370 nan 0.000 0.465 316 A N 0.762 123.531 122.820 -0.085 0.000 1.897 316 A HA -0.059 4.259 4.320 -0.003 0.000 0.215 316 A C 2.398 179.916 177.584 -0.111 0.000 1.181 316 A CA 0.621 52.606 52.037 -0.087 0.000 0.620 316 A CB -0.675 18.291 19.000 -0.058 0.000 0.821 316 A HN 0.168 nan 8.150 nan 0.000 0.443 317 L N -0.642 120.527 121.223 -0.090 0.000 2.046 317 L HA -0.223 4.116 4.340 -0.003 0.000 0.208 317 L C 2.641 179.350 176.870 -0.268 0.000 1.077 317 L CA 1.937 56.735 54.840 -0.071 0.000 0.747 317 L CB -0.572 41.527 42.059 0.066 0.000 0.896 317 L HN 0.625 nan 8.230 nan 0.000 0.432 318 E N 0.655 120.537 120.200 -0.530 0.000 2.051 318 E HA -0.301 4.047 4.350 -0.003 0.000 0.192 318 E C 2.061 178.342 176.600 -0.532 0.000 0.991 318 E CA 1.489 57.236 56.400 -1.088 0.000 0.799 318 E CB 0.063 29.231 29.700 -0.887 0.000 0.748 318 E HN 0.371 nan 8.360 nan 0.000 0.449 319 E N 0.591 120.615 120.200 -0.292 0.000 2.118 319 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 319 E C 1.823 178.338 176.600 -0.141 0.000 0.992 319 E CA 1.346 57.644 56.400 -0.170 0.000 0.804 319 E CB -0.200 29.430 29.700 -0.117 0.000 0.741 319 E HN 0.415 nan 8.360 nan 0.000 0.458 320 L N -0.129 121.001 121.223 -0.155 0.000 2.558 320 L HA 0.192 4.530 4.340 -0.003 0.000 0.225 320 L C 0.346 177.131 176.870 -0.141 0.000 1.128 320 L CA 0.283 55.033 54.840 -0.150 0.000 0.868 320 L CB -0.178 41.785 42.059 -0.160 0.000 1.006 320 L HN 0.061 nan 8.230 nan 0.000 0.454 321 K N 0.252 120.597 120.400 -0.093 0.000 3.167 321 K HA -0.168 4.151 4.320 -0.003 0.000 0.272 321 K C -0.202 176.433 176.600 0.057 0.000 1.137 321 K CA 0.398 56.706 56.287 0.035 0.000 0.800 321 K CB -2.037 30.480 32.500 0.029 0.000 1.253 321 K HN 0.263 nan 8.250 nan 0.000 0.497 322 I N 1.542 122.157 120.570 0.074 0.000 2.474 322 I HA 0.093 4.261 4.170 -0.003 0.000 0.287 322 I C 0.508 176.731 176.117 0.178 0.000 1.048 322 I CA -0.782 60.567 61.300 0.083 0.000 1.383 322 I CB 0.471 38.506 38.000 0.058 0.000 1.412 322 I HN -0.049 nan 8.210 nan 0.000 0.531 323 L N 6.980 128.244 121.223 0.067 0.000 2.343 323 L HA 0.531 4.869 4.340 -0.003 0.000 0.275 323 L C -0.197 176.783 176.870 0.182 0.000 1.056 323 L CA -0.434 54.438 54.840 0.053 0.000 0.804 323 L CB 1.459 43.453 42.059 -0.109 0.000 1.203 323 L HN 0.224 nan 8.230 nan 0.000 0.440 324 V N 1.080 121.167 119.914 0.290 0.000 2.588 324 V HA 0.655 4.773 4.120 -0.003 0.000 0.304 324 V C -0.960 175.273 176.094 0.232 0.000 1.042 324 V CA -0.513 61.950 62.300 0.272 0.000 0.877 324 V CB 1.958 33.941 31.823 0.266 0.000 0.996 324 V HN 0.763 nan 8.190 nan 0.000 0.425 325 D N 2.200 122.725 120.400 0.208 0.000 2.596 325 D HA 0.706 5.344 4.640 -0.003 0.000 0.234 325 D C -1.570 174.856 176.300 0.211 0.000 1.181 325 D CA -0.208 53.840 54.000 0.079 0.000 0.856 325 D CB 2.514 43.326 40.800 0.019 0.000 1.498 325 D HN 0.525 nan 8.370 nan 0.000 0.446 326 Y N -0.733 119.660 120.300 0.154 0.000 2.624 326 Y HA 0.585 5.133 4.550 -0.003 0.000 0.334 326 Y C -0.930 175.105 175.900 0.225 0.000 1.155 326 Y CA -1.039 57.199 58.100 0.229 0.000 1.046 326 Y CB 0.653 39.224 38.460 0.185 0.000 1.316 326 Y HN 0.259 nan 8.280 nan 0.000 0.457 327 D N -0.465 120.201 120.400 0.442 0.000 2.636 327 D HA 0.251 4.890 4.640 -0.003 0.000 0.236 327 D C 0.160 176.620 176.300 0.267 0.000 1.176 327 D CA -0.423 53.738 54.000 0.268 0.000 1.081 327 D CB 0.366 41.244 40.800 0.129 0.000 1.213 327 D HN 0.703 nan 8.370 nan 0.000 0.633 328 E N -1.005 119.282 120.200 0.145 0.000 2.478 328 E HA 0.061 4.409 4.350 -0.003 0.000 0.194 328 E C 1.017 177.666 176.600 0.082 0.000 1.045 328 E CA 0.338 56.805 56.400 0.112 0.000 0.868 328 E CB 0.356 30.099 29.700 0.072 0.000 0.885 328 E HN 0.316 nan 8.360 nan 0.000 0.505 329 K N -0.436 120.010 120.400 0.076 0.000 2.436 329 K HA 0.181 4.499 4.320 -0.003 0.000 0.198 329 K C 0.712 177.371 176.600 0.097 0.000 1.174 329 K CA 0.322 56.639 56.287 0.051 0.000 0.951 329 K CB 1.665 34.163 32.500 -0.004 0.000 1.040 329 K HN 0.027 nan 8.250 nan 0.000 0.536 330 G N 0.184 109.087 108.800 0.172 0.000 2.489 330 G HA2 0.420 4.378 3.960 -0.003 0.000 0.305 330 G HA3 0.420 4.378 3.960 -0.003 0.000 0.305 330 G C -2.063 173.126 174.900 0.482 0.000 1.311 330 G CA -0.784 44.480 45.100 0.272 0.000 0.813 330 G HN 0.124 nan 8.290 nan 0.000 0.480 331 Y N -1.916 118.561 120.300 0.295 0.000 2.625 331 Y HA 0.839 5.387 4.550 -0.003 0.000 0.338 331 Y C -1.528 174.461 175.900 0.148 0.000 1.123 331 Y CA -1.620 56.634 58.100 0.257 0.000 1.046 331 Y CB 1.544 40.135 38.460 0.218 0.000 1.299 331 Y HN 0.502 nan 8.280 nan 0.000 0.464 332 L N 3.193 124.514 121.223 0.165 0.000 2.386 332 L HA 0.609 4.948 4.340 -0.003 0.000 0.271 332 L C -1.188 175.780 176.870 0.164 0.000 0.993 332 L CA -0.928 53.908 54.840 -0.006 0.000 0.819 332 L CB 2.221 44.157 42.059 -0.205 0.000 1.294 332 L HN 0.604 nan 8.230 nan 0.000 0.414 333 L N 3.506 124.808 121.223 0.131 0.000 2.325 333 L HA 0.590 4.928 4.340 -0.003 0.000 0.281 333 L C -0.711 176.214 176.870 0.092 0.000 1.004 333 L CA -0.410 54.523 54.840 0.155 0.000 0.823 333 L CB 1.815 43.990 42.059 0.192 0.000 1.236 333 L HN 0.618 nan 8.230 nan 0.000 0.415 334 Q N 3.951 123.800 119.800 0.081 0.000 2.379 334 Q HA 0.714 5.052 4.340 -0.003 0.000 0.278 334 Q C -1.389 174.636 176.000 0.041 0.000 1.068 334 Q CA -0.651 55.197 55.803 0.075 0.000 0.816 334 Q CB 3.829 32.600 28.738 0.056 0.000 1.387 334 Q HN 0.557 nan 8.270 nan 0.000 0.413 335 I N 1.089 121.727 120.570 0.113 0.000 2.775 335 I HA 0.461 4.629 4.170 -0.003 0.000 0.295 335 I C -1.776 174.599 176.117 0.430 0.000 1.287 335 I CA -0.787 60.596 61.300 0.139 0.000 1.029 335 I CB 1.507 39.543 38.000 0.061 0.000 1.282 335 I HN 0.492 nan 8.210 nan 0.000 0.426 336 F N 3.925 124.018 119.950 0.238 0.000 2.422 336 F HA 0.450 4.976 4.527 -0.002 0.000 0.333 336 F C 0.942 176.925 175.800 0.306 0.000 1.095 336 F CA -0.970 57.180 58.000 0.250 0.000 1.038 336 F CB 1.899 40.936 39.000 0.062 0.000 1.156 336 F HN 0.455 nan 8.300 nan 0.000 0.483 337 T N 0.448 115.233 114.554 0.385 0.000 2.813 337 T HA 0.281 4.630 4.350 -0.003 0.000 0.297 337 T C 0.253 174.966 174.700 0.022 0.000 1.036 337 T CA -0.836 61.273 62.100 0.015 0.000 1.044 337 T CB 0.587 69.416 68.868 -0.065 0.000 0.993 337 T HN 0.459 nan 8.240 nan 0.000 0.535 338 K N 1.846 122.208 120.400 -0.063 0.000 2.230 338 K HA 0.234 4.552 4.320 -0.003 0.000 0.253 338 K C -2.365 174.254 176.600 0.032 0.000 1.008 338 K CA -1.368 54.882 56.287 -0.061 0.000 0.910 338 K CB -0.156 32.301 32.500 -0.071 0.000 0.994 338 K HN 0.474 nan 8.250 nan 0.000 0.495 339 P HA -0.075 nan 4.420 nan 0.000 0.269 339 P C 0.372 177.724 177.300 0.085 0.000 1.209 339 P CA -0.085 63.106 63.100 0.151 0.000 0.776 339 P CB 0.442 32.209 31.700 0.111 0.000 0.876 340 V N -0.839 119.142 119.914 0.112 0.000 3.577 340 V HA 0.101 4.220 4.120 -0.003 0.000 0.294 340 V C 0.276 176.277 176.094 -0.155 0.000 1.317 340 V CA 0.490 62.793 62.300 0.005 0.000 1.169 340 V CB -1.309 30.579 31.823 0.108 0.000 1.011 340 V HN 0.570 nan 8.190 nan 0.000 0.426 341 Q N -1.492 118.265 119.800 -0.072 0.000 2.626 341 Q HA 0.380 4.718 4.340 -0.003 0.000 0.300 341 Q C -0.495 175.463 176.000 -0.070 0.000 0.988 341 Q CA -0.441 55.304 55.803 -0.097 0.000 0.761 341 Q CB 1.174 29.887 28.738 -0.041 0.000 1.494 341 Q HN 0.197 nan 8.270 nan 0.000 0.439 342 D N 0.348 120.703 120.400 -0.075 0.000 2.149 342 D HA 0.004 4.642 4.640 -0.003 0.000 0.201 342 D C 0.042 176.283 176.300 -0.098 0.000 0.972 342 D CA 0.716 54.668 54.000 -0.079 0.000 0.835 342 D CB 0.339 41.099 40.800 -0.067 0.000 0.966 342 D HN 0.324 nan 8.370 nan 0.000 0.476 343 R N 1.732 122.190 120.500 -0.070 0.000 2.640 343 R HA 0.058 4.396 4.340 -0.003 0.000 0.270 343 R C -2.097 174.128 176.300 -0.126 0.000 1.024 343 R CA -0.727 55.305 56.100 -0.113 0.000 1.085 343 R CB 0.097 30.405 30.300 0.015 0.000 0.963 343 R HN 0.045 nan 8.270 nan 0.000 0.426 344 P HA 0.024 nan 4.420 nan 0.000 0.231 344 P C -0.094 177.292 177.300 0.143 0.000 1.811 344 P CA 0.015 63.082 63.100 -0.055 0.000 1.051 344 P CB 0.566 32.171 31.700 -0.159 0.000 1.951 345 T N 0.078 114.730 114.554 0.164 0.000 3.422 345 T HA 0.189 4.538 4.350 -0.003 0.000 0.192 345 T C 0.473 175.441 174.700 0.447 0.000 0.857 345 T CA -0.124 62.097 62.100 0.202 0.000 1.400 345 T CB -0.656 68.188 68.868 -0.039 0.000 1.864 345 T HN 0.087 nan 8.240 nan 0.000 0.415 346 L N 3.034 124.439 121.223 0.303 0.000 2.380 346 L HA 0.589 4.927 4.340 -0.003 0.000 0.273 346 L C -0.803 176.243 176.870 0.293 0.000 1.138 346 L CA -0.777 54.196 54.840 0.223 0.000 0.832 346 L CB -0.019 42.143 42.059 0.172 0.000 1.124 346 L HN 0.608 nan 8.230 nan 0.000 0.454 347 F N 3.081 123.109 119.950 0.130 0.000 2.726 347 F HA 0.840 5.365 4.527 -0.003 0.000 0.324 347 F C -1.582 174.272 175.800 0.089 0.000 1.140 347 F CA -1.323 56.731 58.000 0.090 0.000 0.964 347 F CB 0.894 39.914 39.000 0.033 0.000 1.399 347 F HN 0.277 nan 8.300 nan 0.000 0.491 348 L N 0.624 122.036 121.223 0.316 0.000 2.283 348 L HA 0.613 4.951 4.340 -0.003 0.000 0.259 348 L C -0.911 176.143 176.870 0.307 0.000 1.027 348 L CA -0.649 54.334 54.840 0.239 0.000 0.828 348 L CB 2.092 44.339 42.059 0.315 0.000 1.380 348 L HN 0.843 nan 8.230 nan 0.000 0.425 349 E N 0.087 120.461 120.200 0.290 0.000 2.293 349 E HA 0.669 5.017 4.350 -0.003 0.000 0.270 349 E C -1.952 174.836 176.600 0.313 0.000 0.879 349 E CA -0.682 55.957 56.400 0.398 0.000 0.756 349 E CB 2.394 32.355 29.700 0.435 0.000 1.208 349 E HN 0.315 nan 8.360 nan 0.000 0.428 350 V N 5.252 125.362 119.914 0.327 0.000 2.459 350 V HA 0.517 4.635 4.120 -0.003 0.000 0.295 350 V C -0.096 176.101 176.094 0.172 0.000 1.029 350 V CA -0.705 61.727 62.300 0.220 0.000 0.874 350 V CB 1.402 33.353 31.823 0.213 0.000 0.985 350 V HN 0.671 nan 8.190 nan 0.000 0.438 351 I N 3.850 124.491 120.570 0.117 0.000 2.582 351 I HA 0.580 4.748 4.170 -0.003 0.000 0.292 351 I C -0.733 175.395 176.117 0.018 0.000 1.066 351 I CA -0.371 60.981 61.300 0.087 0.000 1.053 351 I CB 2.050 40.127 38.000 0.128 0.000 1.241 351 I HN 0.805 nan 8.210 nan 0.000 0.421 352 Q N 7.112 126.905 119.800 -0.012 0.000 2.353 352 Q HA 0.568 4.907 4.340 -0.003 0.000 0.268 352 Q C -1.522 174.377 176.000 -0.168 0.000 1.045 352 Q CA -0.831 54.912 55.803 -0.101 0.000 0.811 352 Q CB 1.809 30.491 28.738 -0.092 0.000 1.305 352 Q HN 0.642 nan 8.270 nan 0.000 0.447 353 R N 2.448 122.786 120.500 -0.270 0.000 2.445 353 R HA 0.431 4.769 4.340 -0.003 0.000 0.308 353 R C -0.991 175.023 176.300 -0.477 0.000 0.961 353 R CA -0.777 55.157 56.100 -0.277 0.000 0.862 353 R CB 1.333 31.530 30.300 -0.171 0.000 1.144 353 R HN 0.584 nan 8.270 nan 0.000 0.447 354 H N 3.205 122.083 119.070 -0.321 0.000 2.866 354 H HA 0.161 4.715 4.556 -0.003 0.000 0.287 354 H C -0.354 174.865 175.328 -0.181 0.000 1.106 354 H CA -0.675 55.154 56.048 -0.366 0.000 1.396 354 H CB 1.067 30.295 29.762 -0.890 0.000 1.469 354 H HN 0.609 nan 8.280 nan 0.000 0.500 355 N N 2.644 121.344 118.700 0.001 0.000 2.705 355 N HA -0.248 4.490 4.740 -0.003 0.000 0.255 355 N C -0.766 174.778 175.510 0.058 0.000 1.008 355 N CA 0.979 54.044 53.050 0.024 0.000 0.742 355 N CB -1.065 37.445 38.487 0.038 0.000 0.906 355 N HN 0.658 nan 8.380 nan 0.000 0.541 356 H N 0.367 119.401 119.070 -0.060 0.000 3.240 356 H HA 0.172 4.727 4.556 -0.003 0.000 0.329 356 H C -0.177 175.087 175.328 -0.108 0.000 1.024 356 H CA -0.215 55.796 56.048 -0.062 0.000 1.487 356 H CB 0.771 30.505 29.762 -0.046 0.000 1.909 356 H HN 0.016 nan 8.280 nan 0.000 0.465 357 Q N 2.737 122.614 119.800 0.129 0.000 2.198 357 Q HA 0.259 4.598 4.340 -0.003 0.000 0.209 357 Q C 0.910 176.957 176.000 0.078 0.000 0.848 357 Q CA 0.226 56.064 55.803 0.059 0.000 0.974 357 Q CB 1.749 30.513 28.738 0.043 0.000 1.115 357 Q HN 0.770 nan 8.270 nan 0.000 0.494 358 G N -0.548 108.342 108.800 0.150 0.000 3.099 358 G HA2 0.627 4.585 3.960 -0.003 0.000 0.151 358 G HA3 0.627 4.585 3.960 -0.003 0.000 0.151 358 G C -0.888 173.591 174.900 -0.702 0.000 1.265 358 G CA -0.321 44.743 45.100 -0.061 0.000 0.981 358 G HN 0.064 nan 8.290 nan 0.000 0.601 359 F N -1.228 118.410 119.950 -0.520 0.000 2.620 359 F HA 0.679 5.204 4.527 -0.003 0.000 0.320 359 F C 0.530 175.937 175.800 -0.655 0.000 1.069 359 F CA -0.634 56.860 58.000 -0.842 0.000 0.953 359 F CB 2.475 40.581 39.000 -1.490 0.000 1.322 359 F HN 0.610 nan 8.300 nan 0.000 0.479 360 G N -0.257 108.448 108.800 -0.158 0.000 2.609 360 G HA2 0.537 4.495 3.960 -0.003 0.000 0.308 360 G HA3 0.537 4.495 3.960 -0.003 0.000 0.308 360 G C 0.034 175.162 174.900 0.380 0.000 1.369 360 G CA -0.281 44.895 45.100 0.126 0.000 0.958 360 G HN 0.908 nan 8.290 nan 0.000 0.499 361 A N 1.896 125.040 122.820 0.541 0.000 2.015 361 A HA 0.157 4.475 4.320 -0.003 0.000 0.219 361 A C 2.498 180.244 177.584 0.270 0.000 1.163 361 A CA 2.207 54.536 52.037 0.486 0.000 0.646 361 A CB -0.550 18.634 19.000 0.306 0.000 0.806 361 A HN 1.006 nan 8.150 nan 0.000 0.448 362 G N 0.248 109.148 108.800 0.167 0.000 2.433 362 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.216 362 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.216 362 G C 1.442 176.426 174.900 0.140 0.000 1.186 362 G CA 1.146 46.303 45.100 0.096 0.000 0.779 362 G HN 0.518 nan 8.290 nan 0.000 0.543 363 N N -0.165 118.622 118.700 0.145 0.000 2.166 363 N HA -0.026 4.712 4.740 -0.003 0.000 0.186 363 N C 1.776 177.402 175.510 0.193 0.000 1.019 363 N CA 0.455 53.578 53.050 0.121 0.000 0.856 363 N CB -0.439 38.090 38.487 0.070 0.000 0.993 363 N HN 0.444 nan 8.380 nan 0.000 0.426 364 F N 1.179 121.211 119.950 0.136 0.000 2.102 364 F HA -0.190 4.335 4.527 -0.003 0.000 0.298 364 F C 2.172 178.065 175.800 0.156 0.000 1.105 364 F CA 0.692 58.806 58.000 0.191 0.000 1.239 364 F CB 0.069 39.245 39.000 0.294 0.000 0.991 364 F HN 0.092 nan 8.300 nan 0.000 0.474 365 N N 0.164 119.039 118.700 0.292 0.000 2.120 365 N HA -0.168 4.570 4.740 -0.003 0.000 0.188 365 N C 1.867 177.482 175.510 0.176 0.000 1.024 365 N CA 1.692 54.823 53.050 0.135 0.000 0.852 365 N CB -0.314 38.180 38.487 0.013 0.000 1.003 365 N HN 0.212 nan 8.380 nan 0.000 0.424 366 S N 1.186 116.962 115.700 0.127 0.000 2.368 366 S HA 0.015 4.484 4.470 -0.003 0.000 0.224 366 S C 2.190 176.795 174.600 0.008 0.000 1.029 366 S CA 0.590 58.812 58.200 0.037 0.000 0.988 366 S CB -0.155 63.014 63.200 -0.051 0.000 0.838 366 S HN 0.248 nan 8.310 nan 0.000 0.462 367 L N -0.063 121.159 121.223 -0.002 0.000 2.056 367 L HA -0.071 4.267 4.340 -0.003 0.000 0.207 367 L C 2.209 179.179 176.870 0.168 0.000 1.078 367 L CA 1.267 56.011 54.840 -0.160 0.000 0.749 367 L CB -0.491 41.264 42.059 -0.507 0.000 0.901 367 L HN 0.257 nan 8.230 nan 0.000 0.433 368 F N 1.306 121.377 119.950 0.202 0.000 2.126 368 F HA -0.304 4.221 4.527 -0.003 0.000 0.299 368 F C 2.623 178.550 175.800 0.212 0.000 1.096 368 F CA 1.961 60.116 58.000 0.258 0.000 1.255 368 F CB 0.008 39.133 39.000 0.209 0.000 0.997 368 F HN -0.107 nan 8.300 nan 0.000 0.479 369 K N 0.869 121.461 120.400 0.321 0.000 2.097 369 K HA -0.045 4.273 4.320 -0.003 0.000 0.205 369 K C 2.003 178.658 176.600 0.093 0.000 1.050 369 K CA 1.451 57.855 56.287 0.194 0.000 0.938 369 K CB -0.716 31.875 32.500 0.153 0.000 0.718 369 K HN 0.241 nan 8.250 nan 0.000 0.442 370 A N -0.208 122.653 122.820 0.068 0.000 1.933 370 A HA -0.083 4.235 4.320 -0.003 0.000 0.218 370 A C 2.172 179.776 177.584 0.033 0.000 1.175 370 A CA 1.381 53.432 52.037 0.023 0.000 0.628 370 A CB -0.836 18.153 19.000 -0.019 0.000 0.814 370 A HN 0.479 nan 8.150 nan 0.000 0.444 371 F N 0.446 120.365 119.950 -0.051 0.000 2.206 371 F HA -0.074 4.451 4.527 -0.003 0.000 0.298 371 F C 2.216 177.938 175.800 -0.130 0.000 1.090 371 F CA 1.818 59.759 58.000 -0.098 0.000 1.323 371 F CB -0.046 38.904 39.000 -0.084 0.000 1.028 371 F HN 0.385 nan 8.300 nan 0.000 0.492 372 E N 0.194 120.423 120.200 0.047 0.000 2.160 372 E HA -0.314 4.034 4.350 -0.003 0.000 0.195 372 E C 2.073 178.653 176.600 -0.033 0.000 0.991 372 E CA 1.366 57.764 56.400 -0.003 0.000 0.810 372 E CB -0.138 29.567 29.700 0.008 0.000 0.742 372 E HN 0.507 nan 8.360 nan 0.000 0.466 373 E N 1.019 121.197 120.200 -0.037 0.000 2.058 373 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 373 E C 1.824 178.353 176.600 -0.119 0.000 0.997 373 E CA 1.779 58.150 56.400 -0.047 0.000 0.801 373 E CB -0.087 29.594 29.700 -0.032 0.000 0.746 373 E HN 0.235 nan 8.360 nan 0.000 0.450 374 E N 0.428 120.490 120.200 -0.229 0.000 2.072 374 E HA -0.219 4.130 4.350 -0.003 0.000 0.191 374 E C 2.067 178.488 176.600 -0.298 0.000 0.985 374 E CA 1.176 57.391 56.400 -0.308 0.000 0.801 374 E CB -0.417 28.987 29.700 -0.492 0.000 0.750 374 E HN 0.556 nan 8.360 nan 0.000 0.452 375 Q N 0.967 120.577 119.800 -0.316 0.000 2.096 375 Q HA -0.229 4.109 4.340 -0.003 0.000 0.204 375 Q C 1.957 177.907 176.000 -0.082 0.000 0.982 375 Q CA 1.842 57.554 55.803 -0.150 0.000 0.850 375 Q CB -0.084 28.653 28.738 -0.002 0.000 0.901 375 Q HN 0.085 nan 8.270 nan 0.000 0.422 376 N N -0.110 118.545 118.700 -0.074 0.000 2.188 376 N HA -0.095 4.643 4.740 -0.003 0.000 0.184 376 N C 1.733 177.206 175.510 -0.063 0.000 1.018 376 N CA 0.918 53.934 53.050 -0.058 0.000 0.858 376 N CB -0.155 38.301 38.487 -0.051 0.000 0.989 376 N HN 0.277 nan 8.380 nan 0.000 0.426 377 L N -0.101 121.074 121.223 -0.080 0.000 2.127 377 L HA -0.111 4.227 4.340 -0.003 0.000 0.211 377 L C 2.008 178.834 176.870 -0.074 0.000 1.089 377 L CA 1.063 55.858 54.840 -0.075 0.000 0.757 377 L CB -0.288 41.718 42.059 -0.089 0.000 0.899 377 L HN 0.211 nan 8.230 nan 0.000 0.434 378 R N -0.082 120.364 120.500 -0.090 0.000 2.313 378 R HA 0.069 4.407 4.340 -0.003 0.000 0.199 378 R C 1.261 177.539 176.300 -0.036 0.000 0.958 378 R CA 0.576 56.627 56.100 -0.082 0.000 1.047 378 R CB 0.061 30.284 30.300 -0.128 0.000 0.955 378 R HN 0.475 nan 8.270 nan 0.000 0.481 379 G N 1.290 110.073 108.800 -0.028 0.000 2.143 379 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.248 379 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.248 379 G C 0.226 175.136 174.900 0.017 0.000 0.991 379 G CA 0.197 45.293 45.100 -0.007 0.000 0.689 379 G HN 0.329 nan 8.290 nan 0.000 0.522 380 N N -0.603 118.111 118.700 0.023 0.000 2.187 380 N HA 0.185 4.923 4.740 -0.003 0.000 0.212 380 N C 0.575 176.118 175.510 0.056 0.000 1.152 380 N CA -0.109 52.982 53.050 0.068 0.000 0.872 380 N CB 0.567 39.128 38.487 0.124 0.000 1.025 380 N HN 0.392 nan 8.380 nan 0.000 0.514 381 L N 2.168 123.400 121.223 0.015 0.000 2.598 381 L HA 0.242 4.580 4.340 -0.003 0.000 0.241 381 L C 0.088 176.941 176.870 -0.029 0.000 1.244 381 L CA -0.141 54.699 54.840 0.000 0.000 1.198 381 L CB -0.701 41.337 42.059 -0.036 0.000 1.448 381 L HN -0.003 nan 8.230 nan 0.000 0.406 382 T N -1.639 112.919 114.554 0.006 0.000 2.907 382 T HA 0.421 4.769 4.350 -0.003 0.000 0.284 382 T C 0.372 175.075 174.700 0.005 0.000 1.004 382 T CA -0.981 61.117 62.100 -0.002 0.000 1.063 382 T CB 0.874 69.751 68.868 0.015 0.000 0.992 382 T HN 0.239 nan 8.240 nan 0.000 0.483 383 N N 2.722 121.419 118.700 -0.004 0.000 2.458 383 N HA 0.106 4.844 4.740 -0.003 0.000 0.258 383 N C 0.385 175.910 175.510 0.025 0.000 1.219 383 N CA -0.048 53.008 53.050 0.011 0.000 0.902 383 N CB 0.242 38.733 38.487 0.006 0.000 1.076 383 N HN 0.581 nan 8.380 nan 0.000 0.455 384 M N 0.000 119.623 119.600 0.038 0.000 2.572 384 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 384 M CA 0.000 55.322 55.300 0.037 0.000 0.988 384 M CB 0.000 32.628 32.600 0.047 0.000 1.302 384 M HN 0.000 nan 8.290 nan 0.000 0.411