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 3p6s_1_A DATA FIRST_RESID 9 DATA SEQUENCE ANLAPLPPHV PEHLVFDFDM YNPSNLSAGV QEAWAVLQES NVPDLVWTRC DATA SEQUENCE NGGHWIATRG QLIREAYEDY RHFSSECPFI PREAXXAYDF IPTSMDPPEQ DATA SEQUENCE RQFRALANQV VGMPVVDKLE NRIQELACSL IESLRPQGQC NFTEDYAEPF DATA SEQUENCE PIRIFMLLAG LPEEDIPHLK YLTDQMTRPD GSMTFAEAKE ALYDYLIPII DATA SEQUENCE EQRRQKPGTD AISIVANGQV NGRPITSDEA KRMCGLLLVG GLDTVVNFLS DATA SEQUENCE FSMEFLAKSP EHRQELIERP ERIPAACEEL LRRFSLVADG RILTSDYEFH DATA SEQUENCE GVQLKKGDQI LLPQMLSGLD ERENAAPMHV DFSRQKVSHT TFGHGSHLCL DATA SEQUENCE GQHLARREII VTLKEWLTRI PDFSIAPGAQ IQHKSGIVSG VQALPLVWDP DATA SEQUENCE ATTKAV 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 0.000 177.573 177.584 -0.018 0.000 1.274 9 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 9 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 10 N N -0.547 118.145 118.700 -0.012 0.000 2.882 10 N HA -0.129 4.524 4.740 -0.146 0.000 0.249 10 N C -0.442 175.063 175.510 -0.008 0.000 1.079 10 N CA 1.004 54.048 53.050 -0.009 0.000 0.800 10 N CB -1.171 37.308 38.487 -0.013 0.000 1.124 10 N HN 0.560 nan 8.380 nan 0.000 0.557 11 L N 1.459 122.678 121.223 -0.007 0.000 2.283 11 L HA 0.512 4.765 4.340 -0.146 0.000 0.287 11 L C 1.119 178.000 176.870 0.018 0.000 1.073 11 L CA -0.346 54.493 54.840 -0.001 0.000 0.822 11 L CB 0.997 43.052 42.059 -0.007 0.000 1.186 11 L HN 0.079 nan 8.230 nan 0.000 0.436 12 A N 6.790 129.631 122.820 0.035 0.000 2.531 12 A HA 0.325 4.557 4.320 -0.146 0.000 0.236 12 A C -1.980 175.648 177.584 0.074 0.000 1.062 12 A CA -0.813 51.262 52.037 0.062 0.000 0.760 12 A CB -0.532 18.524 19.000 0.093 0.000 0.995 12 A HN 0.503 nan 8.150 nan 0.000 0.501 13 P HA 0.124 nan 4.420 nan 0.000 0.268 13 P C -0.405 176.905 177.300 0.016 0.000 1.205 13 P CA -0.322 62.792 63.100 0.024 0.000 0.771 13 P CB 0.520 32.227 31.700 0.012 0.000 0.858 14 L N 6.343 127.540 121.223 -0.043 0.000 2.477 14 L HA 0.204 4.457 4.340 -0.146 0.000 0.272 14 L C -2.055 174.663 176.870 -0.253 0.000 1.157 14 L CA -1.397 53.338 54.840 -0.175 0.000 0.889 14 L CB -0.820 41.111 42.059 -0.212 0.000 1.158 14 L HN 0.288 nan 8.230 nan 0.000 0.473 15 P HA 0.067 nan 4.420 nan 0.000 0.266 15 P C -2.069 175.045 177.300 -0.311 0.000 1.193 15 P CA -0.860 62.063 63.100 -0.296 0.000 0.770 15 P CB -0.005 31.478 31.700 -0.362 0.000 0.836 16 P HA -0.202 nan 4.420 nan 0.000 0.218 16 P C 1.194 178.456 177.300 -0.064 0.000 1.148 16 P CA 1.635 64.693 63.100 -0.069 0.000 0.822 16 P CB -0.428 31.274 31.700 0.003 0.000 0.784 17 H N -1.087 117.916 119.070 -0.112 0.000 2.555 17 H HA 0.098 4.566 4.556 -0.147 0.000 0.269 17 H C -0.019 175.271 175.328 -0.064 0.000 0.988 17 H CA 0.196 56.209 56.048 -0.059 0.000 1.178 17 H CB -0.848 28.909 29.762 -0.008 0.000 1.373 17 H HN -0.085 nan 8.280 nan 0.000 0.588 18 V N 5.476 124.990 119.914 -0.666 0.000 2.364 18 V HA 0.218 4.251 4.120 -0.146 0.000 0.272 18 V C -1.952 173.945 176.094 -0.330 0.000 1.036 18 V CA -1.643 60.292 62.300 -0.608 0.000 0.880 18 V CB 1.488 32.582 31.823 -1.216 0.000 0.991 18 V HN 0.245 nan 8.190 nan 0.000 0.460 19 P HA 0.227 nan 4.420 nan 0.000 0.275 19 P C 0.572 177.777 177.300 -0.158 0.000 1.227 19 P CA -0.204 62.839 63.100 -0.095 0.000 0.781 19 P CB 1.292 32.995 31.700 0.005 0.000 0.906 20 E N 1.179 121.339 120.200 -0.066 0.000 2.160 20 E HA -0.226 4.036 4.350 -0.146 0.000 0.195 20 E C 1.722 178.302 176.600 -0.033 0.000 0.991 20 E CA 1.110 57.473 56.400 -0.063 0.000 0.810 20 E CB -0.348 29.336 29.700 -0.028 0.000 0.742 20 E HN 0.675 nan 8.360 nan 0.000 0.466 21 H N 0.296 119.378 119.070 0.019 0.000 2.543 21 H HA -0.040 4.429 4.556 -0.146 0.000 0.286 21 H C 1.634 177.072 175.328 0.184 0.000 1.037 21 H CA 0.651 56.738 56.048 0.064 0.000 1.250 21 H CB -0.207 29.598 29.762 0.071 0.000 1.373 21 H HN 0.197 nan 8.280 nan 0.000 0.580 22 L N 1.392 122.469 121.223 -0.243 0.000 2.592 22 L HA 0.153 4.405 4.340 -0.146 0.000 0.227 22 L C 0.214 177.262 176.870 0.296 0.000 1.127 22 L CA -0.202 54.673 54.840 0.059 0.000 0.884 22 L CB 0.539 42.608 42.059 0.017 0.000 1.065 22 L HN 0.004 nan 8.230 nan 0.000 0.457 23 V N 0.611 120.592 119.914 0.112 0.000 2.488 23 V HA 0.179 4.211 4.120 -0.146 0.000 0.277 23 V C -0.533 175.498 176.094 -0.105 0.000 1.046 23 V CA 0.186 62.529 62.300 0.071 0.000 0.986 23 V CB 0.724 32.519 31.823 -0.046 0.000 0.989 23 V HN 0.033 nan 8.190 nan 0.000 0.475 24 F N 2.347 122.314 119.950 0.028 0.000 2.831 24 F HA 0.334 4.773 4.527 -0.147 0.000 0.346 24 F C 0.093 175.892 175.800 -0.002 0.000 1.224 24 F CA -0.823 57.187 58.000 0.017 0.000 1.048 24 F CB 1.660 40.673 39.000 0.020 0.000 1.339 24 F HN 0.432 nan 8.300 nan 0.000 0.514 25 D N 4.226 124.672 120.400 0.078 0.000 2.608 25 D HA 0.015 4.567 4.640 -0.146 0.000 0.224 25 D C -0.270 176.044 176.300 0.024 0.000 1.123 25 D CA 0.192 54.196 54.000 0.006 0.000 1.030 25 D CB 0.095 40.873 40.800 -0.036 0.000 1.093 25 D HN 0.203 nan 8.370 nan 0.000 0.497 26 F N 1.847 121.726 119.950 -0.119 0.000 2.443 26 F HA 0.121 4.559 4.527 -0.148 0.000 0.353 26 F C 0.454 176.131 175.800 -0.206 0.000 1.101 26 F CA -0.583 57.312 58.000 -0.175 0.000 1.226 26 F CB 0.893 39.762 39.000 -0.218 0.000 1.140 26 F HN -0.085 nan 8.300 nan 0.000 0.557 27 D N 6.976 126.873 120.400 -0.837 0.000 2.441 27 D HA 0.124 4.676 4.640 -0.146 0.000 0.231 27 D C 0.808 176.583 176.300 -0.876 0.000 1.073 27 D CA -0.471 53.174 54.000 -0.591 0.000 0.850 27 D CB 0.975 41.573 40.800 -0.336 0.000 1.062 27 D HN 0.718 nan 8.370 nan 0.000 0.524 28 M N 1.940 121.197 119.600 -0.573 0.000 2.460 28 M HA -0.067 4.325 4.480 -0.146 0.000 0.263 28 M C 0.257 176.327 176.300 -0.384 0.000 1.071 28 M CA 1.155 56.141 55.300 -0.524 0.000 1.096 28 M CB -0.177 32.303 32.600 -0.200 0.000 1.408 28 M HN 0.182 nan 8.290 nan 0.000 0.463 29 Y N 0.570 120.826 120.300 -0.074 0.000 2.500 29 Y HA 0.263 4.724 4.550 -0.148 0.000 0.270 29 Y C 0.468 176.336 175.900 -0.054 0.000 1.134 29 Y CA 0.027 58.120 58.100 -0.011 0.000 1.293 29 Y CB 0.309 38.761 38.460 -0.013 0.000 1.063 29 Y HN 0.373 nan 8.280 nan 0.000 0.534 30 N N 0.354 119.017 118.700 -0.062 0.000 2.651 30 N HA 0.155 4.807 4.740 -0.146 0.000 0.277 30 N C -3.151 172.215 175.510 -0.241 0.000 1.787 30 N CA -0.747 52.248 53.050 -0.091 0.000 0.818 30 N CB 1.137 39.592 38.487 -0.053 0.000 1.316 30 N HN 0.029 nan 8.380 nan 0.000 0.503 31 P HA 0.196 nan 4.420 nan 0.000 0.275 31 P C 0.892 178.074 177.300 -0.197 0.000 1.228 31 P CA -0.053 62.756 63.100 -0.484 0.000 0.786 31 P CB 1.420 32.799 31.700 -0.536 0.000 0.927 32 S N 1.756 117.360 115.700 -0.160 0.000 2.374 32 S HA -0.188 4.194 4.470 -0.146 0.000 0.227 32 S C 1.078 175.673 174.600 -0.009 0.000 1.037 32 S CA 1.862 60.026 58.200 -0.060 0.000 1.024 32 S CB -0.775 62.409 63.200 -0.026 0.000 0.861 32 S HN 0.629 nan 8.310 nan 0.000 0.456 33 N N 0.738 119.452 118.700 0.022 0.000 2.279 33 N HA 0.257 4.909 4.740 -0.146 0.000 0.226 33 N C 0.905 176.459 175.510 0.073 0.000 1.126 33 N CA -0.180 52.901 53.050 0.052 0.000 0.846 33 N CB 0.230 38.760 38.487 0.071 0.000 1.050 33 N HN 0.080 nan 8.380 nan 0.000 0.502 34 L N 1.116 122.380 121.223 0.069 0.000 2.064 34 L HA -0.292 3.960 4.340 -0.146 0.000 0.216 34 L C 2.220 179.139 176.870 0.081 0.000 1.077 34 L CA 1.859 56.763 54.840 0.107 0.000 0.766 34 L CB -0.932 41.183 42.059 0.093 0.000 0.890 34 L HN 0.323 nan 8.230 nan 0.000 0.435 35 S N -1.000 114.726 115.700 0.043 0.000 2.419 35 S HA -0.122 4.260 4.470 -0.146 0.000 0.233 35 S C 2.011 176.614 174.600 0.004 0.000 1.016 35 S CA 0.769 58.977 58.200 0.013 0.000 0.974 35 S CB -0.995 62.211 63.200 0.011 0.000 0.786 35 S HN 0.510 nan 8.310 nan 0.000 0.492 36 A N 1.399 124.240 122.820 0.034 0.000 2.216 36 A HA 0.491 4.723 4.320 -0.146 0.000 0.214 36 A C 1.272 178.893 177.584 0.061 0.000 1.160 36 A CA 0.604 52.668 52.037 0.045 0.000 0.725 36 A CB -1.140 17.897 19.000 0.062 0.000 0.784 36 A HN 1.699 nan 8.150 nan 0.000 0.472 37 G N -2.638 106.202 108.800 0.066 0.000 2.885 37 G HA2 0.087 3.959 3.960 -0.146 0.000 0.685 37 G HA3 0.087 3.959 3.960 -0.146 0.000 0.685 37 G C 0.348 175.459 174.900 0.353 0.000 1.216 37 G CA -0.144 45.061 45.100 0.175 0.000 0.790 37 G HN 0.890 nan 8.290 nan 0.000 0.631 38 V N 1.668 121.950 119.914 0.613 0.000 2.358 38 V HA -0.142 3.890 4.120 -0.146 0.000 0.246 38 V C 2.688 178.997 176.094 0.358 0.000 1.047 38 V CA 3.303 65.879 62.300 0.460 0.000 1.035 38 V CB -0.296 31.803 31.823 0.460 0.000 0.658 38 V HN 0.811 nan 8.190 nan 0.000 0.452 39 Q N 0.072 119.964 119.800 0.154 0.000 2.084 39 Q HA -0.233 4.020 4.340 -0.146 0.000 0.202 39 Q C 2.089 178.174 176.000 0.142 0.000 0.978 39 Q CA 2.309 58.142 55.803 0.049 0.000 0.844 39 Q CB -0.335 28.339 28.738 -0.107 0.000 0.898 39 Q HN 0.699 nan 8.270 nan 0.000 0.426 40 E N 0.158 120.449 120.200 0.150 0.000 2.118 40 E HA -0.168 4.094 4.350 -0.146 0.000 0.195 40 E C 1.819 178.522 176.600 0.172 0.000 0.992 40 E CA 1.294 57.772 56.400 0.130 0.000 0.804 40 E CB -0.348 29.423 29.700 0.119 0.000 0.741 40 E HN 0.419 nan 8.360 nan 0.000 0.458 41 A N -0.124 122.842 122.820 0.242 0.000 1.898 41 A HA -0.159 4.073 4.320 -0.146 0.000 0.216 41 A C 1.755 179.532 177.584 0.322 0.000 1.181 41 A CA 1.264 53.453 52.037 0.253 0.000 0.620 41 A CB -0.950 18.200 19.000 0.248 0.000 0.819 41 A HN 0.364 nan 8.150 nan 0.000 0.442 42 W N -0.294 121.107 121.300 0.168 0.000 2.436 42 W HA 0.118 4.691 4.660 -0.146 0.000 0.284 42 W C 2.625 179.096 176.519 -0.081 0.000 1.225 42 W CA 0.988 58.372 57.345 0.064 0.000 1.271 42 W CB -0.320 29.153 29.460 0.021 0.000 1.114 42 W HN 0.369 nan 8.180 nan 0.000 0.559 43 A N -0.066 122.857 122.820 0.172 0.000 2.070 43 A HA -0.140 4.092 4.320 -0.146 0.000 0.220 43 A C 2.011 179.603 177.584 0.014 0.000 1.159 43 A CA 1.677 53.747 52.037 0.055 0.000 0.656 43 A CB -0.956 18.066 19.000 0.037 0.000 0.800 43 A HN 0.097 nan 8.150 nan 0.000 0.453 44 V N -0.022 119.914 119.914 0.038 0.000 2.370 44 V HA -0.306 3.726 4.120 -0.146 0.000 0.252 44 V C 2.370 178.430 176.094 -0.056 0.000 1.068 44 V CA 2.125 64.437 62.300 0.020 0.000 1.061 44 V CB -0.700 31.174 31.823 0.085 0.000 0.656 44 V HN 0.648 nan 8.190 nan 0.000 0.455 45 L N -0.649 120.483 121.223 -0.151 0.000 2.549 45 L HA -0.151 4.101 4.340 -0.146 0.000 0.230 45 L C 2.032 178.797 176.870 -0.175 0.000 1.162 45 L CA 1.160 55.859 54.840 -0.236 0.000 0.834 45 L CB -0.350 41.482 42.059 -0.379 0.000 0.947 45 L HN 0.445 nan 8.230 nan 0.000 0.452 46 Q N -0.889 118.844 119.800 -0.111 0.000 2.194 46 Q HA 0.141 4.393 4.340 -0.146 0.000 0.214 46 Q C -0.124 175.833 176.000 -0.072 0.000 0.838 46 Q CA -0.199 55.549 55.803 -0.092 0.000 0.972 46 Q CB 0.663 29.360 28.738 -0.069 0.000 1.131 46 Q HN 0.464 nan 8.270 nan 0.000 0.498 47 E N 0.923 121.085 120.200 -0.064 0.000 2.418 47 E HA -0.031 4.231 4.350 -0.146 0.000 0.261 47 E C 0.822 177.389 176.600 -0.054 0.000 1.070 47 E CA 0.355 56.730 56.400 -0.040 0.000 0.931 47 E CB 0.780 30.473 29.700 -0.012 0.000 0.954 47 E HN 0.184 nan 8.360 nan 0.000 0.439 48 S N 1.871 117.551 115.700 -0.032 0.000 2.447 48 S HA -0.169 4.213 4.470 -0.146 0.000 0.233 48 S C 1.219 175.804 174.600 -0.026 0.000 1.006 48 S CA 0.995 59.176 58.200 -0.032 0.000 0.957 48 S CB -0.215 62.975 63.200 -0.017 0.000 0.773 48 S HN 0.633 nan 8.310 nan 0.000 0.507 49 N N 1.425 120.121 118.700 -0.005 0.000 2.461 49 N HA 0.011 4.663 4.740 -0.146 0.000 0.188 49 N C -0.250 175.248 175.510 -0.020 0.000 1.134 49 N CA 0.093 53.165 53.050 0.035 0.000 0.878 49 N CB -0.156 38.388 38.487 0.094 0.000 0.972 49 N HN 0.353 nan 8.380 nan 0.000 0.456 50 V N 2.215 122.026 119.914 -0.170 0.000 2.357 50 V HA 0.353 4.385 4.120 -0.146 0.000 0.284 50 V C -2.135 173.749 176.094 -0.350 0.000 1.018 50 V CA -1.713 60.294 62.300 -0.488 0.000 0.841 50 V CB 1.424 32.962 31.823 -0.476 0.000 0.991 50 V HN 0.009 nan 8.190 nan 0.000 0.437 51 P HA 0.139 nan 4.420 nan 0.000 0.269 51 P C 0.309 177.519 177.300 -0.150 0.000 1.217 51 P CA -0.162 62.848 63.100 -0.150 0.000 0.783 51 P CB 0.737 32.419 31.700 -0.030 0.000 0.898 52 D N -0.245 120.093 120.400 -0.104 0.000 2.218 52 D HA -0.059 4.493 4.640 -0.146 0.000 0.204 52 D C 0.294 176.542 176.300 -0.087 0.000 0.976 52 D CA 1.488 55.416 54.000 -0.120 0.000 0.853 52 D CB -0.120 40.586 40.800 -0.157 0.000 0.939 52 D HN 0.066 nan 8.370 nan 0.000 0.481 53 L N 0.417 121.622 121.223 -0.030 0.000 2.441 53 L HA 0.374 4.627 4.340 -0.146 0.000 0.270 53 L C -0.855 176.132 176.870 0.194 0.000 0.973 53 L CA -1.062 53.820 54.840 0.070 0.000 0.842 53 L CB 1.729 43.809 42.059 0.035 0.000 1.239 53 L HN -0.144 nan 8.230 nan 0.000 0.406 54 V N 1.727 121.801 119.914 0.267 0.000 3.074 54 V HA 0.690 4.722 4.120 -0.146 0.000 0.314 54 V C -1.306 175.067 176.094 0.465 0.000 1.117 54 V CA -0.785 61.714 62.300 0.332 0.000 1.014 54 V CB 2.165 34.067 31.823 0.130 0.000 1.057 54 V HN 0.907 nan 8.190 nan 0.000 0.438 55 W N 2.139 123.478 121.300 0.065 0.000 2.529 55 W HA 0.650 5.223 4.660 -0.145 0.000 0.321 55 W C -0.800 175.598 176.519 -0.203 0.000 1.047 55 W CA -0.198 56.977 57.345 -0.283 0.000 1.216 55 W CB 1.952 31.014 29.460 -0.663 0.000 1.357 55 W HN 0.888 nan 8.180 nan 0.000 0.489 56 T N 4.953 119.077 114.554 -0.718 0.000 2.859 56 T HA 0.364 4.626 4.350 -0.146 0.000 0.281 56 T C 1.006 175.298 174.700 -0.680 0.000 1.005 56 T CA -0.434 61.357 62.100 -0.515 0.000 1.025 56 T CB 1.162 69.757 68.868 -0.454 0.000 0.977 56 T HN 0.626 nan 8.240 nan 0.000 0.458 57 R N 1.806 122.178 120.500 -0.215 0.000 2.299 57 R HA 0.182 4.434 4.340 -0.146 0.000 0.197 57 R C 0.658 176.887 176.300 -0.118 0.000 0.971 57 R CA -0.164 55.888 56.100 -0.080 0.000 1.030 57 R CB -0.361 29.977 30.300 0.062 0.000 0.932 57 R HN 0.552 nan 8.270 nan 0.000 0.477 58 C N 1.494 120.692 119.300 -0.169 0.000 2.700 58 C HA 0.068 4.440 4.460 -0.146 0.000 0.397 58 C C 0.868 175.832 174.990 -0.043 0.000 1.301 58 C CA -0.313 58.648 59.018 -0.096 0.000 2.219 58 C CB -0.257 27.423 27.740 -0.099 0.000 2.699 58 C HN 0.692 nan 8.230 nan 0.000 0.669 59 N N 0.511 119.231 118.700 0.034 0.000 2.740 59 N HA -0.141 4.511 4.740 -0.146 0.000 0.248 59 N C 0.693 176.260 175.510 0.094 0.000 1.062 59 N CA 0.892 54.005 53.050 0.104 0.000 0.704 59 N CB -1.175 37.440 38.487 0.214 0.000 0.968 59 N HN 1.371 nan 8.380 nan 0.000 0.547 60 G N -1.833 106.996 108.800 0.049 0.000 2.258 60 G HA2 0.115 3.988 3.960 -0.146 0.000 0.233 60 G HA3 0.115 3.988 3.960 -0.146 0.000 0.233 60 G C 0.546 175.475 174.900 0.050 0.000 1.006 60 G CA 0.325 45.460 45.100 0.058 0.000 0.620 60 G HN 1.610 nan 8.290 nan 0.000 0.511 61 G N -0.649 108.101 108.800 -0.084 0.000 3.209 61 G HA2 0.584 4.456 3.960 -0.146 0.000 0.686 61 G HA3 0.584 4.456 3.960 -0.146 0.000 0.686 61 G C -0.581 173.795 174.900 -0.874 0.000 1.065 61 G CA 0.633 45.501 45.100 -0.387 0.000 0.812 61 G HN 2.892 nan 8.290 nan 0.000 0.573 62 H N -1.685 116.270 119.070 -1.858 0.000 3.005 62 H HA 0.596 5.064 4.556 -0.147 0.000 0.311 62 H C -0.680 173.968 175.328 -1.133 0.000 1.366 62 H CA -1.605 53.626 56.048 -1.361 0.000 1.210 62 H CB 0.001 29.486 29.762 -0.463 0.000 1.894 62 H HN 0.709 nan 8.280 nan 0.000 0.520 63 W N 1.554 122.754 121.300 -0.167 0.000 2.150 63 W HA 0.547 5.119 4.660 -0.147 0.000 0.341 63 W C -0.137 176.468 176.519 0.142 0.000 1.276 63 W CA -0.441 56.967 57.345 0.105 0.000 1.238 63 W CB 0.661 30.282 29.460 0.267 0.000 1.128 63 W HN 0.450 nan 8.180 nan 0.000 0.581 64 I N 2.673 123.457 120.570 0.356 0.000 2.499 64 I HA 0.425 4.507 4.170 -0.146 0.000 0.288 64 I C -0.206 176.000 176.117 0.148 0.000 1.048 64 I CA -1.225 60.204 61.300 0.214 0.000 1.062 64 I CB 1.432 39.488 38.000 0.094 0.000 1.238 64 I HN 0.439 nan 8.210 nan 0.000 0.426 65 A N 3.275 126.140 122.820 0.075 0.000 2.289 65 A HA 0.541 4.773 4.320 -0.146 0.000 0.298 65 A C 0.840 178.408 177.584 -0.027 0.000 1.208 65 A CA -0.190 51.851 52.037 0.008 0.000 0.845 65 A CB 0.344 19.322 19.000 -0.037 0.000 1.125 65 A HN 0.868 nan 8.150 nan 0.000 0.517 66 T N -0.384 114.134 114.554 -0.060 0.000 3.001 66 T HA 0.245 4.507 4.350 -0.146 0.000 0.251 66 T C 0.608 175.257 174.700 -0.084 0.000 1.040 66 T CA -0.073 61.977 62.100 -0.084 0.000 0.985 66 T CB 0.112 68.902 68.868 -0.130 0.000 1.011 66 T HN 0.499 nan 8.240 nan 0.000 0.509 67 R N 0.509 120.954 120.500 -0.092 0.000 2.637 67 R HA 0.604 4.856 4.340 -0.146 0.000 0.291 67 R C 1.527 177.774 176.300 -0.089 0.000 0.963 67 R CA -0.297 55.746 56.100 -0.095 0.000 0.901 67 R CB 1.149 31.378 30.300 -0.117 0.000 1.160 67 R HN 0.234 nan 8.270 nan 0.000 0.457 68 G N 1.204 109.957 108.800 -0.078 0.000 2.469 68 G HA2 -0.330 3.542 3.960 -0.146 0.000 0.219 68 G HA3 -0.330 3.542 3.960 -0.146 0.000 0.219 68 G C 1.039 175.888 174.900 -0.086 0.000 1.150 68 G CA 0.707 45.762 45.100 -0.076 0.000 0.763 68 G HN 0.626 nan 8.290 nan 0.000 0.561 69 Q N -0.471 119.276 119.800 -0.089 0.000 2.050 69 Q HA -0.095 4.157 4.340 -0.146 0.000 0.202 69 Q C 2.560 178.518 176.000 -0.071 0.000 0.980 69 Q CA 1.177 56.933 55.803 -0.078 0.000 0.840 69 Q CB -0.167 28.521 28.738 -0.083 0.000 0.898 69 Q HN 0.413 nan 8.270 nan 0.000 0.424 70 L N 0.499 121.643 121.223 -0.132 0.000 2.056 70 L HA -0.156 4.096 4.340 -0.146 0.000 0.207 70 L C 2.301 179.163 176.870 -0.012 0.000 1.078 70 L CA 1.263 56.056 54.840 -0.078 0.000 0.749 70 L CB -0.484 41.479 42.059 -0.160 0.000 0.901 70 L HN 0.255 nan 8.230 nan 0.000 0.433 71 I N -0.905 119.621 120.570 -0.073 0.000 2.163 71 I HA -0.342 3.740 4.170 -0.146 0.000 0.243 71 I C 2.691 178.788 176.117 -0.033 0.000 1.085 71 I CA 1.311 62.549 61.300 -0.103 0.000 1.347 71 I CB -0.297 37.686 38.000 -0.027 0.000 1.044 71 I HN 0.194 nan 8.210 nan 0.000 0.408 72 R N 0.583 121.073 120.500 -0.018 0.000 2.080 72 R HA -0.194 4.058 4.340 -0.146 0.000 0.236 72 R C 2.270 178.671 176.300 0.168 0.000 1.137 72 R CA 1.706 57.779 56.100 -0.044 0.000 0.943 72 R CB -0.406 29.701 30.300 -0.322 0.000 0.846 72 R HN 0.403 nan 8.270 nan 0.000 0.431 73 E N 0.114 120.401 120.200 0.144 0.000 2.097 73 E HA -0.226 4.036 4.350 -0.146 0.000 0.196 73 E C 1.968 178.681 176.600 0.188 0.000 1.000 73 E CA 1.355 57.906 56.400 0.252 0.000 0.804 73 E CB -0.093 29.844 29.700 0.395 0.000 0.740 73 E HN 0.408 nan 8.360 nan 0.000 0.454 74 A N 0.127 122.889 122.820 -0.096 0.000 1.929 74 A HA -0.135 4.097 4.320 -0.146 0.000 0.216 74 A C 1.717 179.158 177.584 -0.238 0.000 1.176 74 A CA 0.852 52.529 52.037 -0.601 0.000 0.628 74 A CB -0.505 17.525 19.000 -1.617 0.000 0.816 74 A HN 0.232 nan 8.150 nan 0.000 0.444 75 Y N 0.626 120.935 120.300 0.016 0.000 2.274 75 Y HA -0.129 4.333 4.550 -0.146 0.000 0.290 75 Y C 2.341 178.369 175.900 0.213 0.000 1.145 75 Y CA 1.375 59.561 58.100 0.143 0.000 1.203 75 Y CB -0.376 38.207 38.460 0.205 0.000 0.984 75 Y HN 0.478 nan 8.280 nan 0.000 0.533 76 E N -0.778 119.647 120.200 0.375 0.000 2.107 76 E HA -0.156 4.106 4.350 -0.146 0.000 0.191 76 E C 0.493 177.235 176.600 0.236 0.000 0.982 76 E CA 1.020 57.587 56.400 0.279 0.000 0.809 76 E CB -0.009 29.847 29.700 0.261 0.000 0.756 76 E HN 0.141 nan 8.360 nan 0.000 0.459 77 D N 0.133 120.677 120.400 0.239 0.000 2.631 77 D HA -0.019 4.533 4.640 -0.146 0.000 0.227 77 D C 0.458 176.844 176.300 0.143 0.000 1.146 77 D CA -0.368 53.725 54.000 0.154 0.000 1.009 77 D CB -0.250 40.732 40.800 0.304 0.000 1.057 77 D HN 0.231 nan 8.370 nan 0.000 0.509 78 Y N 0.445 120.840 120.300 0.158 0.000 2.497 78 Y HA 0.032 4.494 4.550 -0.147 0.000 0.292 78 Y C 1.804 177.719 175.900 0.025 0.000 1.137 78 Y CA 0.454 58.634 58.100 0.133 0.000 1.285 78 Y CB -0.223 38.314 38.460 0.129 0.000 0.991 78 Y HN 0.023 nan 8.280 nan 0.000 0.556 79 R N -0.282 119.930 120.500 -0.479 0.000 2.115 79 R HA -0.086 4.167 4.340 -0.146 0.000 0.230 79 R C 1.424 177.431 176.300 -0.489 0.000 1.111 79 R CA 1.876 57.718 56.100 -0.430 0.000 0.976 79 R CB -0.366 29.596 30.300 -0.564 0.000 0.870 79 R HN 0.563 nan 8.270 nan 0.000 0.445 80 H N -1.875 116.948 119.070 -0.411 0.000 2.451 80 H HA 0.104 4.572 4.556 -0.147 0.000 0.294 80 H C -0.230 174.732 175.328 -0.610 0.000 1.028 80 H CA 0.469 56.114 56.048 -0.672 0.000 1.349 80 H CB 0.412 29.399 29.762 -1.291 0.000 1.444 80 H HN -0.037 nan 8.280 nan 0.000 0.538 81 F N 1.042 120.980 119.950 -0.020 0.000 2.307 81 F HA 0.312 4.751 4.527 -0.146 0.000 0.369 81 F C 0.254 176.085 175.800 0.052 0.000 1.076 81 F CA -0.757 57.235 58.000 -0.013 0.000 1.149 81 F CB 1.181 40.128 39.000 -0.088 0.000 1.410 81 F HN -0.097 nan 8.300 nan 0.000 0.481 82 S N 0.990 116.789 115.700 0.165 0.000 2.585 82 S HA 0.315 4.698 4.470 -0.146 0.000 0.277 82 S C 1.000 175.661 174.600 0.101 0.000 1.241 82 S CA -0.494 57.791 58.200 0.142 0.000 1.041 82 S CB 1.323 64.574 63.200 0.084 0.000 0.987 82 S HN 0.483 nan 8.310 nan 0.000 0.512 83 S N 2.644 118.394 115.700 0.085 0.000 2.593 83 S HA 0.081 4.463 4.470 -0.146 0.000 0.217 83 S C 1.497 176.062 174.600 -0.058 0.000 0.966 83 S CA -0.099 58.078 58.200 -0.039 0.000 0.914 83 S CB -0.181 62.941 63.200 -0.130 0.000 0.776 83 S HN 0.795 nan 8.310 nan 0.000 0.523 84 E N 0.402 120.604 120.200 0.003 0.000 2.130 84 E HA -0.161 4.101 4.350 -0.146 0.000 0.196 84 E C -0.068 176.511 176.600 -0.035 0.000 0.998 84 E CA 0.838 57.239 56.400 0.002 0.000 0.806 84 E CB 0.012 29.727 29.700 0.026 0.000 0.738 84 E HN 0.383 nan 8.360 nan 0.000 0.459 85 C N 1.407 120.673 119.300 -0.056 0.000 2.621 85 C HA 0.234 4.606 4.460 -0.146 0.000 0.272 85 C C -1.538 173.336 174.990 -0.194 0.000 1.119 85 C CA -1.192 57.769 59.018 -0.095 0.000 1.593 85 C CB 0.483 28.211 27.740 -0.021 0.000 1.749 85 C HN 0.306 nan 8.230 nan 0.000 0.420 86 P HA 0.100 nan 4.420 nan 0.000 0.251 86 P C -0.174 176.801 177.300 -0.542 0.000 1.223 86 P CA 0.578 63.338 63.100 -0.567 0.000 0.796 86 P CB 0.261 31.424 31.700 -0.895 0.000 1.068 87 F N 0.227 120.103 119.950 -0.122 0.000 2.443 87 F HA 0.437 4.876 4.527 -0.145 0.000 0.335 87 F C 0.821 176.574 175.800 -0.078 0.000 1.104 87 F CA -1.844 56.085 58.000 -0.118 0.000 1.013 87 F CB 0.827 39.718 39.000 -0.182 0.000 1.136 87 F HN -0.343 nan 8.300 nan 0.000 0.470 88 I N 5.284 125.936 120.570 0.135 0.000 2.359 88 I HA 0.348 4.430 4.170 -0.146 0.000 0.294 88 I C -2.008 174.215 176.117 0.176 0.000 0.987 88 I CA -1.906 59.415 61.300 0.035 0.000 1.225 88 I CB 1.536 39.399 38.000 -0.228 0.000 1.366 88 I HN 0.387 nan 8.210 nan 0.000 0.466 89 P HA 0.142 nan 4.420 nan 0.000 0.274 89 P C 0.362 177.694 177.300 0.053 0.000 1.246 89 P CA -0.541 62.599 63.100 0.068 0.000 0.795 89 P CB 0.837 32.569 31.700 0.053 0.000 1.006 90 R N 0.780 121.307 120.500 0.046 0.000 2.103 90 R HA -0.176 4.076 4.340 -0.146 0.000 0.242 90 R C 0.158 176.480 176.300 0.036 0.000 1.142 90 R CA 1.575 57.701 56.100 0.044 0.000 0.960 90 R CB -0.221 30.110 30.300 0.052 0.000 0.858 90 R HN 0.463 nan 8.270 nan 0.000 0.439 91 E N 0.366 120.581 120.200 0.025 0.000 1.979 91 E HA 0.307 4.569 4.350 -0.146 0.000 0.285 91 E C -0.895 175.697 176.600 -0.013 0.000 1.188 91 E CA -0.045 56.362 56.400 0.011 0.000 1.214 91 E CB 1.260 30.966 29.700 0.010 0.000 1.210 91 E HN 0.426 nan 8.360 nan 0.000 0.477 96 Y N 2.691 122.992 120.300 0.003 0.000 2.504 96 Y HA 0.474 4.936 4.550 -0.147 0.000 0.339 96 Y C 0.388 176.286 175.900 -0.003 0.000 0.974 96 Y CA -0.312 57.795 58.100 0.011 0.000 1.232 96 Y CB 0.820 39.356 38.460 0.128 0.000 1.108 96 Y HN 0.326 nan 8.280 nan 0.000 0.509 97 D N 4.016 124.211 120.400 -0.342 0.000 2.463 97 D HA 0.031 4.583 4.640 -0.146 0.000 0.224 97 D C -0.560 175.613 176.300 -0.212 0.000 1.174 97 D CA -0.263 53.621 54.000 -0.194 0.000 0.829 97 D CB -0.578 40.181 40.800 -0.068 0.000 0.993 97 D HN 0.128 nan 8.370 nan 0.000 0.497 98 F N 0.986 120.655 119.950 -0.469 0.000 2.506 98 F HA 0.321 4.760 4.527 -0.146 0.000 0.351 98 F C 1.071 176.801 175.800 -0.116 0.000 1.136 98 F CA -0.936 56.888 58.000 -0.293 0.000 1.298 98 F CB 0.446 39.221 39.000 -0.375 0.000 1.145 98 F HN -0.137 nan 8.300 nan 0.000 0.593 99 I N 4.801 125.445 120.570 0.124 0.000 2.441 99 I HA 0.270 4.352 4.170 -0.146 0.000 0.295 99 I C -1.826 174.323 176.117 0.053 0.000 0.994 99 I CA -1.729 59.562 61.300 -0.015 0.000 1.144 99 I CB 2.261 40.083 38.000 -0.297 0.000 1.314 99 I HN 0.362 nan 8.210 nan 0.000 0.445 100 P HA 0.081 nan 4.420 nan 0.000 0.261 100 P C 1.028 178.470 177.300 0.236 0.000 1.352 100 P CA 0.041 63.218 63.100 0.128 0.000 0.891 100 P CB -0.035 31.764 31.700 0.166 0.000 1.383 101 T N -2.234 112.470 114.554 0.251 0.000 2.803 101 T HA -0.154 4.108 4.350 -0.146 0.000 0.269 101 T C 1.556 176.305 174.700 0.081 0.000 1.052 101 T CA 1.849 64.078 62.100 0.215 0.000 1.136 101 T CB -1.026 68.076 68.868 0.389 0.000 0.864 101 T HN 0.253 nan 8.240 nan 0.000 0.467 102 S N -0.297 115.501 115.700 0.164 0.000 2.572 102 S HA 0.467 4.849 4.470 -0.146 0.000 0.228 102 S C 0.258 174.905 174.600 0.079 0.000 0.963 102 S CA -0.716 57.532 58.200 0.080 0.000 0.939 102 S CB -0.414 62.875 63.200 0.148 0.000 0.804 102 S HN 0.382 nan 8.310 nan 0.000 0.480 103 M N 2.491 122.178 119.600 0.144 0.000 2.336 103 M HA 0.427 4.819 4.480 -0.146 0.000 0.342 103 M C -0.929 175.496 176.300 0.209 0.000 1.128 103 M CA -0.537 54.850 55.300 0.146 0.000 1.016 103 M CB 1.318 33.991 32.600 0.122 0.000 1.665 103 M HN 0.060 nan 8.290 nan 0.000 0.445 104 D N 3.473 123.945 120.400 0.120 0.000 2.348 104 D HA 0.385 4.937 4.640 -0.146 0.000 0.249 104 D C -2.350 173.891 176.300 -0.098 0.000 1.110 104 D CA -1.203 52.827 54.000 0.050 0.000 0.967 104 D CB 0.708 41.560 40.800 0.088 0.000 1.139 104 D HN 0.188 nan 8.370 nan 0.000 0.466 105 P HA 0.067 nan 4.420 nan 0.000 0.269 105 P C -1.620 175.598 177.300 -0.137 0.000 1.215 105 P CA -0.724 62.172 63.100 -0.339 0.000 0.780 105 P CB 0.285 31.565 31.700 -0.700 0.000 0.898 106 P HA -0.082 nan 4.420 nan 0.000 0.217 106 P C 1.296 178.574 177.300 -0.037 0.000 1.154 106 P CA 1.240 64.310 63.100 -0.051 0.000 0.841 106 P CB 0.242 31.935 31.700 -0.011 0.000 0.790 107 E N 0.229 120.436 120.200 0.012 0.000 2.070 107 E HA -0.246 4.016 4.350 -0.146 0.000 0.197 107 E C 2.275 178.959 176.600 0.141 0.000 1.004 107 E CA 1.078 57.524 56.400 0.078 0.000 0.805 107 E CB -0.274 29.516 29.700 0.149 0.000 0.744 107 E HN 0.227 nan 8.360 nan 0.000 0.451 108 Q N 0.724 120.586 119.800 0.104 0.000 2.156 108 Q HA -0.284 3.968 4.340 -0.146 0.000 0.211 108 Q C 2.154 178.182 176.000 0.046 0.000 0.995 108 Q CA 1.873 57.734 55.803 0.096 0.000 0.877 108 Q CB -0.176 28.524 28.738 -0.064 0.000 0.920 108 Q HN 0.130 nan 8.270 nan 0.000 0.416 109 R N -0.422 120.049 120.500 -0.048 0.000 2.127 109 R HA -0.153 4.099 4.340 -0.146 0.000 0.238 109 R C 2.533 178.798 176.300 -0.059 0.000 1.134 109 R CA 1.692 57.751 56.100 -0.069 0.000 0.975 109 R CB 0.073 30.320 30.300 -0.090 0.000 0.865 109 R HN 0.377 nan 8.270 nan 0.000 0.447 110 Q N -0.707 119.034 119.800 -0.098 0.000 2.020 110 Q HA -0.173 4.079 4.340 -0.146 0.000 0.202 110 Q C 1.986 177.858 176.000 -0.213 0.000 0.982 110 Q CA 1.610 57.278 55.803 -0.226 0.000 0.838 110 Q CB -0.300 28.175 28.738 -0.438 0.000 0.899 110 Q HN 0.364 nan 8.270 nan 0.000 0.423 111 F N 0.538 120.477 119.950 -0.018 0.000 2.325 111 F HA -0.023 4.416 4.527 -0.147 0.000 0.299 111 F C 2.564 178.361 175.800 -0.005 0.000 1.090 111 F CA 0.653 58.651 58.000 -0.004 0.000 1.392 111 F CB -0.189 38.819 39.000 0.013 0.000 1.053 111 F HN 0.014 nan 8.300 nan 0.000 0.521 112 R N 0.352 120.932 120.500 0.134 0.000 2.073 112 R HA -0.082 4.170 4.340 -0.146 0.000 0.229 112 R C 2.405 178.720 176.300 0.026 0.000 1.120 112 R CA 1.157 57.294 56.100 0.062 0.000 0.967 112 R CB -0.432 29.872 30.300 0.007 0.000 0.862 112 R HN 0.227 nan 8.270 nan 0.000 0.436 113 A N 0.932 123.750 122.820 -0.004 0.000 1.933 113 A HA -0.164 4.068 4.320 -0.146 0.000 0.218 113 A C 1.962 179.542 177.584 -0.008 0.000 1.175 113 A CA 1.075 53.102 52.037 -0.017 0.000 0.628 113 A CB -0.500 18.475 19.000 -0.041 0.000 0.814 113 A HN 0.343 nan 8.150 nan 0.000 0.444 114 L N -0.263 120.959 121.223 -0.001 0.000 2.027 114 L HA 0.007 4.259 4.340 -0.146 0.000 0.206 114 L C 2.681 179.571 176.870 0.034 0.000 1.074 114 L CA 2.193 57.040 54.840 0.012 0.000 0.745 114 L CB -0.977 41.095 42.059 0.021 0.000 0.898 114 L HN 0.325 nan 8.230 nan 0.000 0.433 115 A N -0.691 122.165 122.820 0.059 0.000 1.972 115 A HA -0.252 3.980 4.320 -0.146 0.000 0.219 115 A C 2.141 179.747 177.584 0.036 0.000 1.169 115 A CA 1.755 53.826 52.037 0.058 0.000 0.635 115 A CB -0.952 18.093 19.000 0.075 0.000 0.810 115 A HN 0.602 nan 8.150 nan 0.000 0.446 116 N N -0.105 118.611 118.700 0.026 0.000 2.289 116 N HA -0.148 4.504 4.740 -0.146 0.000 0.184 116 N C 1.738 177.254 175.510 0.010 0.000 1.016 116 N CA 1.434 54.496 53.050 0.019 0.000 0.872 116 N CB -0.287 38.208 38.487 0.013 0.000 0.973 116 N HN 0.646 nan 8.380 nan 0.000 0.433 117 Q N -0.783 119.019 119.800 0.004 0.000 2.369 117 Q HA -0.036 4.216 4.340 -0.146 0.000 0.206 117 Q C 1.784 177.780 176.000 -0.006 0.000 0.963 117 Q CA 1.079 56.879 55.803 -0.005 0.000 0.894 117 Q CB 0.249 28.982 28.738 -0.009 0.000 0.965 117 Q HN 0.457 nan 8.270 nan 0.000 0.475 118 V N -3.200 116.715 119.914 0.001 0.000 3.431 118 V HA 0.083 4.115 4.120 -0.146 0.000 0.253 118 V C 1.444 177.536 176.094 -0.004 0.000 1.184 118 V CA 0.583 62.879 62.300 -0.007 0.000 1.104 118 V CB 0.622 32.443 31.823 -0.003 0.000 0.799 118 V HN 0.202 nan 8.190 nan 0.000 0.462 119 V N -1.927 117.994 119.914 0.012 0.000 3.398 119 V HA 0.666 4.698 4.120 -0.146 0.000 0.298 119 V C 1.205 177.321 176.094 0.036 0.000 1.496 119 V CA 0.160 62.471 62.300 0.019 0.000 1.044 119 V CB -0.724 31.114 31.823 0.025 0.000 0.880 119 V HN 0.476 nan 8.190 nan 0.000 0.443 120 G N 0.225 109.043 108.800 0.030 0.000 2.630 120 G HA2 0.198 4.070 3.960 -0.146 0.000 0.236 120 G HA3 0.198 4.070 3.960 -0.146 0.000 0.236 120 G C 0.572 175.468 174.900 -0.006 0.000 1.248 120 G CA 0.470 45.591 45.100 0.035 0.000 0.844 120 G HN 0.272 nan 8.290 nan 0.000 0.588 121 M N 2.233 121.773 119.600 -0.100 0.000 2.116 121 M HA -0.121 4.271 4.480 -0.146 0.000 0.255 121 M C -0.024 176.214 176.300 -0.105 0.000 1.075 121 M CA 2.315 57.488 55.300 -0.212 0.000 1.087 121 M CB -0.777 31.555 32.600 -0.446 0.000 1.340 121 M HN 0.425 nan 8.290 nan 0.000 0.402 122 P HA -0.030 nan 4.420 nan 0.000 0.222 122 P C 1.664 178.943 177.300 -0.035 0.000 1.153 122 P CA 1.113 64.181 63.100 -0.053 0.000 0.798 122 P CB -0.180 31.492 31.700 -0.047 0.000 0.796 123 V N 0.364 120.261 119.914 -0.029 0.000 2.343 123 V HA -0.182 3.850 4.120 -0.146 0.000 0.247 123 V C 2.797 178.881 176.094 -0.016 0.000 1.051 123 V CA 1.621 63.908 62.300 -0.022 0.000 1.036 123 V CB -1.255 30.557 31.823 -0.019 0.000 0.654 123 V HN -0.055 nan 8.190 nan 0.000 0.451 124 V N 0.345 120.253 119.914 -0.010 0.000 2.343 124 V HA -0.266 3.767 4.120 -0.146 0.000 0.247 124 V C 2.317 178.413 176.094 0.003 0.000 1.051 124 V CA 2.210 64.512 62.300 0.004 0.000 1.036 124 V CB -0.720 31.119 31.823 0.026 0.000 0.654 124 V HN 0.571 nan 8.190 nan 0.000 0.451 125 D N -0.091 120.302 120.400 -0.011 0.000 2.117 125 D HA -0.195 4.357 4.640 -0.146 0.000 0.197 125 D C 2.158 178.456 176.300 -0.003 0.000 0.987 125 D CA 1.371 55.366 54.000 -0.008 0.000 0.829 125 D CB -0.278 40.510 40.800 -0.021 0.000 0.961 125 D HN 0.431 nan 8.370 nan 0.000 0.460 126 K N 0.653 121.047 120.400 -0.009 0.000 2.152 126 K HA -0.115 4.117 4.320 -0.146 0.000 0.206 126 K C 1.859 178.458 176.600 -0.003 0.000 1.048 126 K CA 0.818 57.100 56.287 -0.009 0.000 0.933 126 K CB -0.049 32.442 32.500 -0.015 0.000 0.721 126 K HN 0.167 nan 8.250 nan 0.000 0.447 127 L N 0.241 121.463 121.223 -0.000 0.000 2.585 127 L HA 0.077 4.330 4.340 -0.146 0.000 0.226 127 L C 2.146 179.029 176.870 0.022 0.000 1.113 127 L CA -0.006 54.835 54.840 0.003 0.000 0.876 127 L CB -0.016 42.038 42.059 -0.009 0.000 1.072 127 L HN 0.246 nan 8.230 nan 0.000 0.468 128 E N 0.918 121.135 120.200 0.029 0.000 2.085 128 E HA -0.234 4.028 4.350 -0.146 0.000 0.194 128 E C 1.373 178.010 176.600 0.062 0.000 0.994 128 E CA 1.321 57.751 56.400 0.049 0.000 0.801 128 E CB 0.231 29.958 29.700 0.045 0.000 0.743 128 E HN 0.484 nan 8.360 nan 0.000 0.453 129 N N 0.051 118.779 118.700 0.047 0.000 2.446 129 N HA -0.033 4.619 4.740 -0.146 0.000 0.179 129 N C 1.515 177.058 175.510 0.055 0.000 1.054 129 N CA 0.340 53.421 53.050 0.051 0.000 0.905 129 N CB 0.021 38.530 38.487 0.036 0.000 0.973 129 N HN 0.097 nan 8.380 nan 0.000 0.448 130 R N 0.801 121.328 120.500 0.044 0.000 2.092 130 R HA 0.085 4.337 4.340 -0.146 0.000 0.231 130 R C 2.103 178.445 176.300 0.070 0.000 1.119 130 R CA 0.431 56.555 56.100 0.040 0.000 0.970 130 R CB -0.723 29.586 30.300 0.015 0.000 0.864 130 R HN 0.317 nan 8.270 nan 0.000 0.440 131 I N 1.076 121.696 120.570 0.085 0.000 2.202 131 I HA -0.265 3.818 4.170 -0.146 0.000 0.242 131 I C 2.887 179.155 176.117 0.252 0.000 1.091 131 I CA 1.190 62.583 61.300 0.154 0.000 1.368 131 I CB -0.331 37.755 38.000 0.142 0.000 1.058 131 I HN 0.145 nan 8.210 nan 0.000 0.410 132 Q N 1.250 121.154 119.800 0.173 0.000 2.084 132 Q HA -0.253 3.999 4.340 -0.146 0.000 0.202 132 Q C 1.961 178.039 176.000 0.131 0.000 0.978 132 Q CA 1.872 57.765 55.803 0.150 0.000 0.844 132 Q CB -0.044 28.754 28.738 0.099 0.000 0.898 132 Q HN 0.559 nan 8.270 nan 0.000 0.426 133 E N 0.304 120.567 120.200 0.106 0.000 2.077 133 E HA -0.192 4.070 4.350 -0.146 0.000 0.193 133 E C 2.040 178.703 176.600 0.105 0.000 0.989 133 E CA 1.118 57.568 56.400 0.083 0.000 0.800 133 E CB -0.168 29.567 29.700 0.059 0.000 0.746 133 E HN 0.199 nan 8.360 nan 0.000 0.452 134 L N 1.008 122.319 121.223 0.147 0.000 2.017 134 L HA -0.139 4.113 4.340 -0.146 0.000 0.208 134 L C 2.178 179.182 176.870 0.223 0.000 1.073 134 L CA 2.171 57.122 54.840 0.184 0.000 0.745 134 L CB -0.786 41.399 42.059 0.210 0.000 0.894 134 L HN 0.055 nan 8.230 nan 0.000 0.432 135 A N -1.124 121.861 122.820 0.275 0.000 1.883 135 A HA -0.249 3.983 4.320 -0.146 0.000 0.217 135 A C 2.395 180.066 177.584 0.146 0.000 1.186 135 A CA 1.966 54.088 52.037 0.142 0.000 0.624 135 A CB -1.533 17.506 19.000 0.066 0.000 0.822 135 A HN 0.657 nan 8.150 nan 0.000 0.444 136 C N -0.309 119.048 119.300 0.096 0.000 2.429 136 C HA -0.067 4.305 4.460 -0.146 0.000 0.277 136 C C 3.455 178.466 174.990 0.035 0.000 1.262 136 C CA 1.416 60.458 59.018 0.040 0.000 1.733 136 C CB -1.167 26.590 27.740 0.029 0.000 2.010 136 C HN 0.801 nan 8.230 nan 0.000 0.483 137 S N 0.479 116.213 115.700 0.057 0.000 2.406 137 S HA -0.038 4.345 4.470 -0.146 0.000 0.228 137 S C 1.754 176.386 174.600 0.053 0.000 1.020 137 S CA 1.127 59.353 58.200 0.045 0.000 0.965 137 S CB -0.581 62.646 63.200 0.045 0.000 0.798 137 S HN 0.633 nan 8.310 nan 0.000 0.488 138 L N 0.457 121.732 121.223 0.087 0.000 2.017 138 L HA -0.003 4.249 4.340 -0.146 0.000 0.208 138 L C 2.612 179.562 176.870 0.133 0.000 1.073 138 L CA 1.509 56.419 54.840 0.117 0.000 0.745 138 L CB -0.490 41.634 42.059 0.108 0.000 0.894 138 L HN 0.329 nan 8.230 nan 0.000 0.432 139 I N -0.507 120.124 120.570 0.101 0.000 2.252 139 I HA -0.250 3.832 4.170 -0.146 0.000 0.245 139 I C 2.556 178.569 176.117 -0.173 0.000 1.102 139 I CA 0.879 62.103 61.300 -0.127 0.000 1.385 139 I CB -0.158 37.673 38.000 -0.282 0.000 1.064 139 I HN 0.227 nan 8.210 nan 0.000 0.414 140 E N 1.073 121.219 120.200 -0.090 0.000 2.110 140 E HA -0.208 4.055 4.350 -0.146 0.000 0.193 140 E C 2.219 178.807 176.600 -0.021 0.000 0.988 140 E CA 1.830 58.189 56.400 -0.069 0.000 0.804 140 E CB -0.205 29.474 29.700 -0.036 0.000 0.745 140 E HN 0.508 nan 8.360 nan 0.000 0.458 141 S N -0.775 114.931 115.700 0.010 0.000 2.453 141 S HA -0.024 4.359 4.470 -0.146 0.000 0.231 141 S C 1.947 176.588 174.600 0.069 0.000 1.005 141 S CA 0.707 58.929 58.200 0.038 0.000 0.949 141 S CB -0.265 62.961 63.200 0.044 0.000 0.774 141 S HN 0.306 nan 8.310 nan 0.000 0.510 142 L N 0.529 121.802 121.223 0.082 0.000 2.249 142 L HA 0.251 4.503 4.340 -0.146 0.000 0.207 142 L C 2.932 179.995 176.870 0.322 0.000 1.090 142 L CA 0.452 55.411 54.840 0.199 0.000 0.802 142 L CB -0.447 41.765 42.059 0.256 0.000 0.947 142 L HN 0.259 nan 8.230 nan 0.000 0.453 143 R N 1.153 121.728 120.500 0.125 0.000 2.113 143 R HA -0.191 4.062 4.340 -0.146 0.000 0.244 143 R C -0.646 175.873 176.300 0.364 0.000 1.142 143 R CA 2.042 58.229 56.100 0.144 0.000 0.953 143 R CB -1.092 29.137 30.300 -0.118 0.000 0.860 143 R HN 0.238 nan 8.270 nan 0.000 0.438 144 P HA -0.036 nan 4.420 nan 0.000 0.233 144 P C 0.472 177.816 177.300 0.073 0.000 1.167 144 P CA 0.717 63.892 63.100 0.124 0.000 0.770 144 P CB 0.119 31.856 31.700 0.061 0.000 0.837 145 Q N -0.933 118.911 119.800 0.073 0.000 2.311 145 Q HA 0.068 4.320 4.340 -0.146 0.000 0.203 145 Q C 1.742 177.555 176.000 -0.313 0.000 0.954 145 Q CA 1.237 56.997 55.803 -0.071 0.000 0.885 145 Q CB -1.013 27.705 28.738 -0.032 0.000 0.963 145 Q HN 0.280 nan 8.270 nan 0.000 0.471 146 G N 1.833 110.274 108.800 -0.598 0.000 2.168 146 G HA2 -0.305 3.567 3.960 -0.146 0.000 0.257 146 G HA3 -0.305 3.567 3.960 -0.146 0.000 0.257 146 G C 0.002 173.930 174.900 -1.620 0.000 0.997 146 G CA 0.953 45.240 45.100 -1.355 0.000 0.708 146 G HN 0.494 nan 8.290 nan 0.000 0.520 147 Q N -2.018 116.847 119.800 -1.557 0.000 2.721 147 Q HA 0.603 4.855 4.340 -0.146 0.000 0.282 147 Q C -0.416 175.425 176.000 -0.265 0.000 0.932 147 Q CA -0.751 54.551 55.803 -0.835 0.000 0.816 147 Q CB 1.279 29.799 28.738 -0.363 0.000 1.506 147 Q HN 1.503 nan 8.270 nan 0.000 0.399 148 C N -0.262 119.097 119.300 0.099 0.000 3.292 148 C HA 0.666 5.038 4.460 -0.146 0.000 0.338 148 C C -1.455 173.660 174.990 0.208 0.000 1.323 148 C CA -0.925 58.234 59.018 0.236 0.000 1.232 148 C CB 1.395 29.407 27.740 0.453 0.000 1.517 148 C HN 0.957 nan 8.230 nan 0.000 0.470 149 N N 0.846 119.640 118.700 0.156 0.000 2.437 149 N HA 0.236 4.888 4.740 -0.146 0.000 0.243 149 N C 0.214 175.819 175.510 0.158 0.000 1.041 149 N CA -0.976 52.158 53.050 0.140 0.000 0.940 149 N CB 0.293 38.828 38.487 0.080 0.000 1.133 149 N HN 0.785 nan 8.380 nan 0.000 0.506 150 F N 3.456 123.447 119.950 0.068 0.000 2.126 150 F HA -0.201 4.163 4.527 -0.272 0.000 0.299 150 F C 1.788 177.609 175.800 0.035 0.000 1.096 150 F CA 1.635 59.651 58.000 0.026 0.000 1.255 150 F CB -0.157 38.756 39.000 -0.144 0.000 0.997 150 F HN 0.411 nan 8.300 nan 0.000 0.479 151 T N -0.558 114.019 114.554 0.038 0.000 2.708 151 T HA -0.209 4.053 4.350 -0.146 0.000 0.266 151 T C 1.679 176.323 174.700 -0.093 0.000 1.037 151 T CA 1.679 63.758 62.100 -0.034 0.000 1.146 151 T CB -0.299 68.580 68.868 0.018 0.000 0.865 151 T HN 0.262 nan 8.240 nan 0.000 0.435 152 E N 1.001 121.176 120.200 -0.042 0.000 2.112 152 E HA -0.085 4.177 4.350 -0.146 0.000 0.190 152 E C 1.540 178.117 176.600 -0.037 0.000 0.979 152 E CA 1.013 57.396 56.400 -0.027 0.000 0.814 152 E CB -0.070 29.635 29.700 0.008 0.000 0.762 152 E HN 0.307 nan 8.360 nan 0.000 0.460 153 D N -1.633 118.748 120.400 -0.031 0.000 2.327 153 D HA -0.006 4.546 4.640 -0.146 0.000 0.205 153 D C 0.811 177.115 176.300 0.006 0.000 0.989 153 D CA 0.572 54.583 54.000 0.018 0.000 0.873 153 D CB 0.322 41.185 40.800 0.105 0.000 0.955 153 D HN 0.250 nan 8.370 nan 0.000 0.515 154 Y N 0.205 120.314 120.300 -0.319 0.000 2.820 154 Y HA 0.368 4.863 4.550 -0.092 0.000 0.261 154 Y C 2.029 177.688 175.900 -0.403 0.000 1.123 154 Y CA 0.574 58.443 58.100 -0.385 0.000 1.217 154 Y CB -0.104 38.010 38.460 -0.577 0.000 1.432 154 Y HN -0.138 nan 8.280 nan 0.000 0.461 155 A N 0.724 123.263 122.820 -0.469 0.000 1.933 155 A HA -0.160 4.072 4.320 -0.146 0.000 0.218 155 A C 1.852 179.387 177.584 -0.082 0.000 1.175 155 A CA 2.217 54.137 52.037 -0.195 0.000 0.628 155 A CB -0.544 18.367 19.000 -0.148 0.000 0.814 155 A HN 0.651 nan 8.150 nan 0.000 0.444 156 E N -0.791 119.343 120.200 -0.109 0.000 2.021 156 E HA -0.075 4.187 4.350 -0.146 0.000 0.189 156 E C -0.649 175.910 176.600 -0.067 0.000 0.980 156 E CA 0.906 57.267 56.400 -0.065 0.000 0.803 156 E CB -0.680 28.987 29.700 -0.055 0.000 0.766 156 E HN 0.416 nan 8.360 nan 0.000 0.449 157 P HA -0.173 nan 4.420 nan 0.000 0.219 157 P C 0.966 178.230 177.300 -0.059 0.000 1.146 157 P CA 0.956 64.015 63.100 -0.067 0.000 0.808 157 P CB -0.013 31.646 31.700 -0.068 0.000 0.779 158 F N 2.152 121.918 119.950 -0.307 0.000 2.060 158 F HA -0.027 4.426 4.527 -0.123 0.000 0.295 158 F C -0.882 174.840 175.800 -0.131 0.000 1.120 158 F CA 1.308 59.116 58.000 -0.319 0.000 1.205 158 F CB -1.820 36.806 39.000 -0.623 0.000 0.986 158 F HN -0.027 nan 8.300 nan 0.000 0.470 159 P HA -0.185 nan 4.420 nan 0.000 0.217 159 P C 2.074 179.300 177.300 -0.124 0.000 1.150 159 P CA 1.526 64.487 63.100 -0.231 0.000 0.832 159 P CB -0.257 31.398 31.700 -0.075 0.000 0.787 160 I N -0.119 120.405 120.570 -0.077 0.000 2.394 160 I HA -0.131 3.952 4.170 -0.146 0.000 0.251 160 I C 2.428 178.555 176.117 0.018 0.000 1.136 160 I CA 1.317 62.607 61.300 -0.017 0.000 1.425 160 I CB -0.507 37.470 38.000 -0.040 0.000 1.079 160 I HN -0.271 nan 8.210 nan 0.000 0.425 161 R N -0.095 120.377 120.500 -0.045 0.000 2.115 161 R HA 0.017 4.269 4.340 -0.146 0.000 0.226 161 R C 2.281 178.538 176.300 -0.072 0.000 1.100 161 R CA 1.436 57.512 56.100 -0.039 0.000 0.980 161 R CB -0.318 29.962 30.300 -0.034 0.000 0.875 161 R HN 0.364 nan 8.270 nan 0.000 0.445 162 I N -0.188 120.286 120.570 -0.159 0.000 2.226 162 I HA -0.281 3.801 4.170 -0.146 0.000 0.245 162 I C 1.967 178.047 176.117 -0.062 0.000 1.100 162 I CA 1.131 62.332 61.300 -0.165 0.000 1.374 162 I CB -0.185 37.631 38.000 -0.306 0.000 1.057 162 I HN 0.110 nan 8.210 nan 0.000 0.413 163 F N 1.419 121.297 119.950 -0.120 0.000 2.102 163 F HA -0.269 4.169 4.527 -0.148 0.000 0.298 163 F C 2.502 178.277 175.800 -0.042 0.000 1.105 163 F CA 1.602 59.558 58.000 -0.074 0.000 1.239 163 F CB -0.126 38.832 39.000 -0.071 0.000 0.991 163 F HN -0.062 nan 8.300 nan 0.000 0.474 164 M N -0.212 119.393 119.600 0.008 0.000 2.149 164 M HA -0.180 4.212 4.480 -0.146 0.000 0.261 164 M C 2.250 178.472 176.300 -0.129 0.000 1.064 164 M CA 1.369 56.639 55.300 -0.051 0.000 1.102 164 M CB -1.799 30.821 32.600 0.033 0.000 1.369 164 M HN 0.381 nan 8.290 nan 0.000 0.408 165 L N 0.464 121.617 121.223 -0.116 0.000 1.988 165 L HA -0.104 4.148 4.340 -0.146 0.000 0.207 165 L C 2.280 179.057 176.870 -0.156 0.000 1.071 165 L CA 1.619 56.395 54.840 -0.107 0.000 0.744 165 L CB -0.806 41.206 42.059 -0.079 0.000 0.893 165 L HN 0.187 nan 8.230 nan 0.000 0.433 166 L N -0.295 120.800 121.223 -0.213 0.000 2.012 166 L HA -0.208 4.044 4.340 -0.146 0.000 0.210 166 L C 2.423 179.110 176.870 -0.306 0.000 1.073 166 L CA 1.442 56.139 54.840 -0.238 0.000 0.748 166 L CB -0.673 41.225 42.059 -0.269 0.000 0.891 166 L HN 0.447 nan 8.230 nan 0.000 0.431 167 A N -0.718 121.801 122.820 -0.502 0.000 2.251 167 A HA 0.244 4.476 4.320 -0.146 0.000 0.209 167 A C 1.507 178.955 177.584 -0.227 0.000 1.187 167 A CA 0.600 52.357 52.037 -0.466 0.000 0.823 167 A CB -0.496 17.992 19.000 -0.854 0.000 0.846 167 A HN 0.515 nan 8.150 nan 0.000 0.486 168 G N -0.304 108.392 108.800 -0.172 0.000 2.338 168 G HA2 -0.209 3.663 3.960 -0.146 0.000 0.296 168 G HA3 -0.209 3.663 3.960 -0.146 0.000 0.296 168 G C -0.164 174.704 174.900 -0.053 0.000 1.040 168 G CA 0.569 45.614 45.100 -0.092 0.000 1.004 168 G HN 0.477 nan 8.290 nan 0.000 0.509 169 L N 0.658 121.859 121.223 -0.036 0.000 2.334 169 L HA 0.540 4.793 4.340 -0.146 0.000 0.276 169 L C -1.629 175.273 176.870 0.054 0.000 1.014 169 L CA -2.383 52.483 54.840 0.044 0.000 0.815 169 L CB 2.048 44.184 42.059 0.128 0.000 1.268 169 L HN 0.012 nan 8.230 nan 0.000 0.428 170 P HA 0.053 nan 4.420 nan 0.000 0.276 170 P C 0.325 177.665 177.300 0.068 0.000 1.230 170 P CA -0.243 62.892 63.100 0.059 0.000 0.776 170 P CB 1.277 33.012 31.700 0.058 0.000 0.888 171 E N 2.937 123.164 120.200 0.045 0.000 2.172 171 E HA -0.275 3.987 4.350 -0.146 0.000 0.213 171 E C 1.451 178.079 176.600 0.047 0.000 1.051 171 E CA 2.341 58.765 56.400 0.040 0.000 0.860 171 E CB -0.109 29.607 29.700 0.028 0.000 0.755 171 E HN 0.666 nan 8.360 nan 0.000 0.462 172 E N 0.085 120.315 120.200 0.050 0.000 2.209 172 E HA -0.185 4.077 4.350 -0.146 0.000 0.196 172 E C 1.319 177.961 176.600 0.070 0.000 0.993 172 E CA 1.372 57.802 56.400 0.051 0.000 0.819 172 E CB -0.174 29.552 29.700 0.045 0.000 0.745 172 E HN 0.164 nan 8.360 nan 0.000 0.477 173 D N 0.547 121.007 120.400 0.100 0.000 2.363 173 D HA 0.039 4.591 4.640 -0.146 0.000 0.226 173 D C 1.686 178.021 176.300 0.059 0.000 1.020 173 D CA 0.355 54.428 54.000 0.123 0.000 0.892 173 D CB 0.013 40.951 40.800 0.230 0.000 0.900 173 D HN 0.325 nan 8.370 nan 0.000 0.531 174 I N 1.202 121.800 120.570 0.048 0.000 2.202 174 I HA -0.164 3.918 4.170 -0.146 0.000 0.242 174 I C -0.586 175.538 176.117 0.012 0.000 1.091 174 I CA 0.988 62.300 61.300 0.020 0.000 1.368 174 I CB -1.093 36.920 38.000 0.023 0.000 1.058 174 I HN -0.028 nan 8.210 nan 0.000 0.410 175 P HA -0.196 nan 4.420 nan 0.000 0.216 175 P C 1.441 178.788 177.300 0.078 0.000 1.153 175 P CA 1.576 64.704 63.100 0.046 0.000 0.848 175 P CB -0.067 31.658 31.700 0.042 0.000 0.787 176 H N -0.994 118.063 119.070 -0.022 0.000 2.395 176 H HA -0.039 4.429 4.556 -0.146 0.000 0.299 176 H C 1.733 177.027 175.328 -0.058 0.000 1.070 176 H CA 1.095 57.130 56.048 -0.021 0.000 1.356 176 H CB -0.835 28.903 29.762 -0.039 0.000 1.401 176 H HN -0.126 nan 8.280 nan 0.000 0.524 177 L N 0.883 121.977 121.223 -0.214 0.000 2.056 177 L HA -0.062 4.191 4.340 -0.146 0.000 0.207 177 L C 2.427 179.150 176.870 -0.245 0.000 1.078 177 L CA 1.757 56.389 54.840 -0.347 0.000 0.749 177 L CB -0.724 41.146 42.059 -0.314 0.000 0.901 177 L HN 0.225 nan 8.230 nan 0.000 0.433 178 K N -1.891 118.429 120.400 -0.134 0.000 2.057 178 K HA -0.274 3.958 4.320 -0.146 0.000 0.207 178 K C 2.288 178.841 176.600 -0.077 0.000 1.049 178 K CA 1.674 57.904 56.287 -0.095 0.000 0.931 178 K CB -0.374 32.102 32.500 -0.040 0.000 0.714 178 K HN 0.279 nan 8.250 nan 0.000 0.440 179 Y N 1.637 121.844 120.300 -0.154 0.000 2.097 179 Y HA -0.260 4.201 4.550 -0.148 0.000 0.282 179 Y C 1.791 177.579 175.900 -0.187 0.000 1.152 179 Y CA 1.724 59.739 58.100 -0.141 0.000 1.136 179 Y CB -0.332 38.064 38.460 -0.107 0.000 0.975 179 Y HN 0.013 nan 8.280 nan 0.000 0.498 180 L N -0.608 120.435 121.223 -0.299 0.000 2.012 180 L HA -0.261 3.991 4.340 -0.146 0.000 0.210 180 L C 2.624 179.293 176.870 -0.334 0.000 1.073 180 L CA 2.156 56.776 54.840 -0.367 0.000 0.748 180 L CB -1.262 40.566 42.059 -0.386 0.000 0.891 180 L HN 0.406 nan 8.230 nan 0.000 0.431 181 T N -4.147 110.241 114.554 -0.275 0.000 2.821 181 T HA -0.171 4.091 4.350 -0.146 0.000 0.267 181 T C 1.501 176.091 174.700 -0.182 0.000 1.046 181 T CA 1.252 63.226 62.100 -0.210 0.000 1.139 181 T CB -0.384 68.365 68.868 -0.198 0.000 0.871 181 T HN 0.166 nan 8.240 nan 0.000 0.454 182 D N 1.207 121.479 120.400 -0.213 0.000 2.182 182 D HA -0.082 4.470 4.640 -0.146 0.000 0.201 182 D C 2.371 178.531 176.300 -0.233 0.000 0.986 182 D CA 0.913 54.795 54.000 -0.197 0.000 0.847 182 D CB -0.222 40.461 40.800 -0.196 0.000 0.942 182 D HN 0.370 nan 8.370 nan 0.000 0.467 183 Q N -0.597 118.996 119.800 -0.345 0.000 2.245 183 Q HA 0.083 4.336 4.340 -0.146 0.000 0.201 183 Q C 2.199 178.121 176.000 -0.130 0.000 0.955 183 Q CA 0.423 56.048 55.803 -0.297 0.000 0.870 183 Q CB -0.226 28.270 28.738 -0.403 0.000 0.945 183 Q HN 0.426 nan 8.270 nan 0.000 0.461 184 M N -0.046 119.492 119.600 -0.103 0.000 2.175 184 M HA -0.113 4.279 4.480 -0.146 0.000 0.264 184 M C 1.719 178.107 176.300 0.146 0.000 1.063 184 M CA 1.958 57.312 55.300 0.091 0.000 1.119 184 M CB -0.079 32.560 32.600 0.065 0.000 1.377 184 M HN 0.243 nan 8.290 nan 0.000 0.415 185 T N -2.238 112.334 114.554 0.030 0.000 2.971 185 T HA 0.186 4.448 4.350 -0.146 0.000 0.252 185 T C 0.605 175.297 174.700 -0.015 0.000 1.022 185 T CA -0.475 61.633 62.100 0.013 0.000 0.980 185 T CB 0.078 68.952 68.868 0.010 0.000 1.044 185 T HN 0.450 nan 8.240 nan 0.000 0.501 186 R N 1.177 121.654 120.500 -0.038 0.000 2.818 186 R HA 0.411 4.663 4.340 -0.146 0.000 0.258 186 R C -3.331 172.933 176.300 -0.060 0.000 1.797 186 R CA -1.691 54.386 56.100 -0.040 0.000 1.532 186 R CB 0.338 30.620 30.300 -0.029 0.000 1.413 186 R HN 0.099 nan 8.270 nan 0.000 0.622 187 P HA 0.037 nan 4.420 nan 0.000 0.271 187 P C -0.439 176.836 177.300 -0.042 0.000 1.216 187 P CA 0.023 63.082 63.100 -0.068 0.000 0.771 187 P CB 1.041 32.718 31.700 -0.038 0.000 0.864 188 D N 1.278 121.656 120.400 -0.036 0.000 2.339 188 D HA 0.127 4.679 4.640 -0.146 0.000 0.217 188 D C 1.374 177.688 176.300 0.024 0.000 1.050 188 D CA 0.418 54.425 54.000 0.012 0.000 0.856 188 D CB -0.296 40.540 40.800 0.060 0.000 0.922 188 D HN 0.593 nan 8.370 nan 0.000 0.518 189 G N -0.553 108.254 108.800 0.012 0.000 2.213 189 G HA2 -0.329 3.543 3.960 -0.146 0.000 0.226 189 G HA3 -0.329 3.543 3.960 -0.146 0.000 0.226 189 G C 1.377 176.298 174.900 0.035 0.000 0.992 189 G CA 0.288 45.399 45.100 0.019 0.000 0.632 189 G HN 0.264 nan 8.290 nan 0.000 0.511 190 S N -0.000 115.741 115.700 0.068 0.000 2.399 190 S HA 0.220 4.602 4.470 -0.146 0.000 0.231 190 S C 1.049 175.692 174.600 0.070 0.000 1.022 190 S CA 1.539 59.798 58.200 0.099 0.000 0.983 190 S CB -0.149 63.181 63.200 0.216 0.000 0.803 190 S HN 0.632 nan 8.310 nan 0.000 0.480 191 M N 0.528 120.151 119.600 0.038 0.000 2.433 191 M HA 0.272 4.664 4.480 -0.146 0.000 0.290 191 M C -0.229 176.064 176.300 -0.012 0.000 1.173 191 M CA -0.617 54.688 55.300 0.008 0.000 0.905 191 M CB 2.214 34.805 32.600 -0.015 0.000 1.692 191 M HN 0.014 nan 8.290 nan 0.000 0.462 192 T N -1.520 113.031 114.554 -0.005 0.000 2.788 192 T HA 0.244 4.506 4.350 -0.146 0.000 0.287 192 T C 0.732 175.434 174.700 0.003 0.000 1.007 192 T CA -0.362 61.748 62.100 0.016 0.000 1.005 192 T CB 0.808 69.695 68.868 0.032 0.000 1.012 192 T HN 0.603 nan 8.240 nan 0.000 0.530 193 F N 1.446 121.352 119.950 -0.074 0.000 2.126 193 F HA -0.005 4.434 4.527 -0.148 0.000 0.299 193 F C 2.548 178.283 175.800 -0.109 0.000 1.096 193 F CA 1.895 59.840 58.000 -0.093 0.000 1.255 193 F CB -0.944 38.008 39.000 -0.079 0.000 0.997 193 F HN 0.726 nan 8.300 nan 0.000 0.479 194 A N -0.063 122.759 122.820 0.004 0.000 1.933 194 A HA -0.186 4.046 4.320 -0.146 0.000 0.218 194 A C 2.124 179.604 177.584 -0.174 0.000 1.175 194 A CA 1.825 53.810 52.037 -0.086 0.000 0.628 194 A CB -0.827 18.194 19.000 0.034 0.000 0.814 194 A HN 0.580 nan 8.150 nan 0.000 0.444 195 E N -0.319 119.807 120.200 -0.122 0.000 2.072 195 E HA -0.075 4.187 4.350 -0.146 0.000 0.191 195 E C 2.353 178.854 176.600 -0.164 0.000 0.985 195 E CA 0.831 57.171 56.400 -0.101 0.000 0.801 195 E CB -0.264 29.409 29.700 -0.045 0.000 0.750 195 E HN 0.618 nan 8.360 nan 0.000 0.452 196 A N 1.767 124.437 122.820 -0.249 0.000 1.877 196 A HA -0.249 3.983 4.320 -0.146 0.000 0.216 196 A C 2.056 179.393 177.584 -0.412 0.000 1.186 196 A CA 1.735 53.584 52.037 -0.312 0.000 0.620 196 A CB -0.396 18.383 19.000 -0.369 0.000 0.822 196 A HN 0.061 nan 8.150 nan 0.000 0.443 197 K N -0.688 119.349 120.400 -0.604 0.000 2.020 197 K HA -0.211 4.021 4.320 -0.146 0.000 0.212 197 K C 2.030 178.195 176.600 -0.724 0.000 1.050 197 K CA 1.748 57.571 56.287 -0.773 0.000 0.929 197 K CB -0.133 31.846 32.500 -0.869 0.000 0.714 197 K HN 0.341 nan 8.250 nan 0.000 0.443 198 E N 0.202 120.186 120.200 -0.361 0.000 2.077 198 E HA -0.170 4.092 4.350 -0.146 0.000 0.193 198 E C 1.930 178.511 176.600 -0.032 0.000 0.989 198 E CA 1.224 57.563 56.400 -0.101 0.000 0.800 198 E CB -0.390 29.304 29.700 -0.010 0.000 0.746 198 E HN 0.435 nan 8.360 nan 0.000 0.452 199 A N 1.348 124.127 122.820 -0.068 0.000 1.873 199 A HA -0.207 4.025 4.320 -0.146 0.000 0.218 199 A C 2.285 179.884 177.584 0.025 0.000 1.193 199 A CA 1.698 53.741 52.037 0.010 0.000 0.629 199 A CB -0.824 18.174 19.000 -0.004 0.000 0.826 199 A HN 0.285 nan 8.150 nan 0.000 0.447 200 L N -1.485 119.667 121.223 -0.118 0.000 2.043 200 L HA -0.190 4.062 4.340 -0.146 0.000 0.212 200 L C 2.283 179.250 176.870 0.161 0.000 1.075 200 L CA 1.991 56.787 54.840 -0.072 0.000 0.752 200 L CB -0.815 41.106 42.059 -0.231 0.000 0.891 200 L HN 0.481 nan 8.230 nan 0.000 0.432 201 Y N -0.238 120.109 120.300 0.078 0.000 2.263 201 Y HA -0.139 4.323 4.550 -0.146 0.000 0.292 201 Y C 2.513 178.467 175.900 0.091 0.000 1.130 201 Y CA 0.671 58.821 58.100 0.083 0.000 1.179 201 Y CB -1.094 37.393 38.460 0.045 0.000 0.998 201 Y HN 0.265 nan 8.280 nan 0.000 0.532 202 D N -0.760 119.789 120.400 0.248 0.000 2.133 202 D HA -0.269 4.283 4.640 -0.146 0.000 0.192 202 D C 2.061 178.475 176.300 0.190 0.000 1.001 202 D CA 1.695 55.803 54.000 0.180 0.000 0.844 202 D CB -0.774 40.124 40.800 0.164 0.000 0.944 202 D HN 0.396 nan 8.370 nan 0.000 0.447 203 Y N 1.028 121.400 120.300 0.120 0.000 2.114 203 Y HA -0.146 4.317 4.550 -0.145 0.000 0.284 203 Y C 2.279 178.245 175.900 0.110 0.000 1.143 203 Y CA 1.465 59.636 58.100 0.118 0.000 1.135 203 Y CB -0.381 38.154 38.460 0.125 0.000 0.980 203 Y HN -0.081 nan 8.280 nan 0.000 0.499 204 L N -0.711 120.624 121.223 0.187 0.000 2.179 204 L HA -0.106 4.146 4.340 -0.146 0.000 0.208 204 L C 2.362 179.246 176.870 0.024 0.000 1.096 204 L CA 0.621 55.522 54.840 0.100 0.000 0.779 204 L CB -0.431 41.786 42.059 0.264 0.000 0.922 204 L HN 0.245 nan 8.230 nan 0.000 0.443 205 I N 0.460 121.060 120.570 0.050 0.000 2.118 205 I HA -0.260 3.823 4.170 -0.146 0.000 0.241 205 I C -0.346 175.759 176.117 -0.021 0.000 1.070 205 I CA 1.847 63.154 61.300 0.012 0.000 1.327 205 I CB -1.276 36.739 38.000 0.025 0.000 1.034 205 I HN 0.223 nan 8.210 nan 0.000 0.405 206 P HA -0.096 nan 4.420 nan 0.000 0.219 206 P C 1.768 179.026 177.300 -0.069 0.000 1.150 206 P CA 1.450 64.518 63.100 -0.053 0.000 0.814 206 P CB -0.037 31.624 31.700 -0.065 0.000 0.787 207 I N -1.488 119.019 120.570 -0.105 0.000 2.252 207 I HA -0.188 3.894 4.170 -0.146 0.000 0.245 207 I C 2.265 178.351 176.117 -0.053 0.000 1.102 207 I CA 1.242 62.482 61.300 -0.101 0.000 1.385 207 I CB -0.589 37.317 38.000 -0.157 0.000 1.064 207 I HN -0.139 nan 8.210 nan 0.000 0.414 208 I N 0.652 121.201 120.570 -0.034 0.000 2.142 208 I HA -0.245 3.837 4.170 -0.146 0.000 0.240 208 I C 2.635 178.741 176.117 -0.018 0.000 1.078 208 I CA 1.259 62.550 61.300 -0.015 0.000 1.343 208 I CB -0.423 37.575 38.000 -0.004 0.000 1.046 208 I HN 0.192 nan 8.210 nan 0.000 0.405 209 E N 0.477 120.664 120.200 -0.021 0.000 2.097 209 E HA -0.333 3.929 4.350 -0.146 0.000 0.196 209 E C 2.013 178.601 176.600 -0.020 0.000 1.000 209 E CA 1.500 57.889 56.400 -0.019 0.000 0.804 209 E CB -0.519 29.170 29.700 -0.018 0.000 0.740 209 E HN 0.598 nan 8.360 nan 0.000 0.454 210 Q N 0.322 120.106 119.800 -0.027 0.000 2.123 210 Q HA -0.062 4.190 4.340 -0.146 0.000 0.199 210 Q C 1.982 177.967 176.000 -0.024 0.000 0.966 210 Q CA 0.874 56.661 55.803 -0.026 0.000 0.845 210 Q CB 0.158 28.876 28.738 -0.033 0.000 0.907 210 Q HN 0.161 nan 8.270 nan 0.000 0.439 211 R N -0.536 119.949 120.500 -0.025 0.000 2.240 211 R HA 0.069 4.321 4.340 -0.146 0.000 0.203 211 R C 2.124 178.414 176.300 -0.017 0.000 1.011 211 R CA 0.193 56.279 56.100 -0.023 0.000 1.007 211 R CB 0.078 30.362 30.300 -0.026 0.000 0.911 211 R HN 0.164 nan 8.270 nan 0.000 0.468 212 R N 0.524 121.015 120.500 -0.015 0.000 2.096 212 R HA -0.114 4.139 4.340 -0.146 0.000 0.235 212 R C 2.070 178.362 176.300 -0.013 0.000 1.127 212 R CA 1.212 57.304 56.100 -0.012 0.000 0.968 212 R CB 0.016 30.311 30.300 -0.010 0.000 0.861 212 R HN 0.187 nan 8.270 nan 0.000 0.440 213 Q N 0.016 119.808 119.800 -0.014 0.000 2.165 213 Q HA 0.039 4.291 4.340 -0.146 0.000 0.197 213 Q C 0.532 176.524 176.000 -0.014 0.000 0.952 213 Q CA 0.919 56.714 55.803 -0.013 0.000 0.848 213 Q CB 0.430 29.160 28.738 -0.014 0.000 0.931 213 Q HN 0.079 nan 8.270 nan 0.000 0.470 214 K N 1.329 121.719 120.400 -0.016 0.000 2.646 214 K HA 0.314 4.546 4.320 -0.146 0.000 0.210 214 K C -2.711 173.878 176.600 -0.019 0.000 1.020 214 K CA -1.745 54.532 56.287 -0.016 0.000 1.040 214 K CB 1.395 33.885 32.500 -0.016 0.000 1.253 214 K HN -0.139 nan 8.250 nan 0.000 0.532 215 P HA 0.133 nan 4.420 nan 0.000 0.271 215 P C -0.042 177.245 177.300 -0.022 0.000 1.216 215 P CA -0.218 62.871 63.100 -0.020 0.000 0.776 215 P CB 1.345 33.034 31.700 -0.018 0.000 0.881 216 G N 0.433 109.217 108.800 -0.026 0.000 2.606 216 G HA2 0.427 4.299 3.960 -0.146 0.000 0.262 216 G HA3 0.427 4.299 3.960 -0.146 0.000 0.262 216 G C 0.304 175.187 174.900 -0.029 0.000 1.394 216 G CA -0.284 44.799 45.100 -0.028 0.000 1.044 216 G HN 0.465 nan 8.290 nan 0.000 0.553 217 T N -1.735 112.800 114.554 -0.032 0.000 3.176 217 T HA 0.210 4.472 4.350 -0.146 0.000 0.263 217 T C 0.174 174.848 174.700 -0.042 0.000 1.021 217 T CA 0.051 62.131 62.100 -0.032 0.000 0.905 217 T CB -0.374 68.477 68.868 -0.029 0.000 1.057 217 T HN 0.560 nan 8.240 nan 0.000 0.558 218 D N 0.426 120.795 120.400 -0.051 0.000 2.388 218 D HA 0.445 4.997 4.640 -0.146 0.000 0.254 218 D C 1.397 177.653 176.300 -0.072 0.000 1.111 218 D CA -0.449 53.507 54.000 -0.073 0.000 0.993 218 D CB 1.654 42.403 40.800 -0.085 0.000 1.118 218 D HN 0.072 nan 8.370 nan 0.000 0.502 219 A N 1.115 123.874 122.820 -0.102 0.000 1.908 219 A HA -0.156 4.077 4.320 -0.146 0.000 0.218 219 A C 2.324 179.879 177.584 -0.048 0.000 1.181 219 A CA 1.183 53.171 52.037 -0.082 0.000 0.627 219 A CB -0.824 18.102 19.000 -0.125 0.000 0.818 219 A HN 0.660 nan 8.150 nan 0.000 0.445 220 I N -0.468 120.067 120.570 -0.058 0.000 2.252 220 I HA -0.210 3.872 4.170 -0.146 0.000 0.245 220 I C 2.683 178.791 176.117 -0.014 0.000 1.102 220 I CA 1.352 62.643 61.300 -0.015 0.000 1.385 220 I CB -0.273 37.721 38.000 -0.010 0.000 1.064 220 I HN 0.220 nan 8.210 nan 0.000 0.414 221 S N 0.808 116.492 115.700 -0.027 0.000 2.374 221 S HA -0.149 4.233 4.470 -0.146 0.000 0.227 221 S C 1.946 176.537 174.600 -0.016 0.000 1.037 221 S CA 1.215 59.401 58.200 -0.022 0.000 1.024 221 S CB -0.198 62.985 63.200 -0.028 0.000 0.861 221 S HN 0.274 nan 8.310 nan 0.000 0.456 222 I N 0.875 121.435 120.570 -0.017 0.000 2.286 222 I HA -0.034 4.048 4.170 -0.146 0.000 0.245 222 I C 2.254 178.372 176.117 0.002 0.000 1.104 222 I CA 0.824 62.118 61.300 -0.011 0.000 1.397 222 I CB -1.581 36.411 38.000 -0.014 0.000 1.072 222 I HN 0.150 nan 8.210 nan 0.000 0.417 223 V N 1.324 121.246 119.914 0.013 0.000 2.453 223 V HA -0.135 3.897 4.120 -0.146 0.000 0.247 223 V C 2.805 178.918 176.094 0.031 0.000 1.048 223 V CA 1.511 63.831 62.300 0.034 0.000 1.049 223 V CB -0.960 30.894 31.823 0.053 0.000 0.672 223 V HN 0.419 nan 8.190 nan 0.000 0.457 224 A N 0.241 123.072 122.820 0.018 0.000 1.933 224 A HA -0.171 4.061 4.320 -0.146 0.000 0.218 224 A C 1.742 179.330 177.584 0.007 0.000 1.175 224 A CA 1.691 53.735 52.037 0.012 0.000 0.628 224 A CB -0.457 18.544 19.000 0.002 0.000 0.814 224 A HN 0.596 nan 8.150 nan 0.000 0.444 225 N N 0.373 119.073 118.700 0.001 0.000 2.327 225 N HA 0.132 4.784 4.740 -0.146 0.000 0.231 225 N C 0.456 175.961 175.510 -0.008 0.000 1.130 225 N CA 0.553 53.600 53.050 -0.005 0.000 0.845 225 N CB 0.426 38.907 38.487 -0.010 0.000 1.073 225 N HN 0.417 nan 8.380 nan 0.000 0.496 226 G N -0.097 108.701 108.800 -0.002 0.000 2.477 226 G HA2 0.298 4.171 3.960 -0.146 0.000 0.304 226 G HA3 0.298 4.171 3.960 -0.146 0.000 0.304 226 G C -0.228 174.654 174.900 -0.029 0.000 1.175 226 G CA -0.301 44.791 45.100 -0.014 0.000 0.907 226 G HN 0.024 nan 8.290 nan 0.000 0.509 227 Q N -0.145 119.622 119.800 -0.055 0.000 2.325 227 Q HA 0.436 4.688 4.340 -0.146 0.000 0.262 227 Q C -0.893 175.022 176.000 -0.141 0.000 0.968 227 Q CA -0.451 55.306 55.803 -0.077 0.000 0.877 227 Q CB 2.313 31.011 28.738 -0.067 0.000 1.253 227 Q HN 0.263 nan 8.270 nan 0.000 0.448 228 V N 2.412 122.227 119.914 -0.166 0.000 2.495 228 V HA 0.219 4.251 4.120 -0.146 0.000 0.298 228 V C 0.282 176.259 176.094 -0.196 0.000 1.031 228 V CA -0.948 61.174 62.300 -0.297 0.000 0.871 228 V CB 1.363 32.912 31.823 -0.457 0.000 0.988 228 V HN 0.905 nan 8.190 nan 0.000 0.432 229 N N 3.553 122.135 118.700 -0.195 0.000 2.701 229 N HA -0.251 4.401 4.740 -0.146 0.000 0.252 229 N C 1.172 176.636 175.510 -0.076 0.000 1.002 229 N CA 0.868 53.849 53.050 -0.115 0.000 0.758 229 N CB -0.735 37.699 38.487 -0.088 0.000 0.937 229 N HN 1.445 nan 8.380 nan 0.000 0.538 230 G N -1.406 107.349 108.800 -0.075 0.000 2.253 230 G HA2 -0.379 3.493 3.960 -0.146 0.000 0.251 230 G HA3 -0.379 3.493 3.960 -0.146 0.000 0.251 230 G C 0.222 175.096 174.900 -0.043 0.000 0.998 230 G CA 0.758 45.827 45.100 -0.052 0.000 0.621 230 G HN 0.702 nan 8.290 nan 0.000 0.524 231 R N 0.038 120.509 120.500 -0.047 0.000 2.902 231 R HA 0.814 5.066 4.340 -0.146 0.000 0.258 231 R C -3.119 173.160 176.300 -0.035 0.000 1.071 231 R CA -2.578 53.502 56.100 -0.032 0.000 1.024 231 R CB -0.296 29.992 30.300 -0.020 0.000 1.184 231 R HN 0.125 nan 8.270 nan 0.000 0.492 232 P HA 0.126 nan 4.420 nan 0.000 0.274 232 P C -0.305 176.994 177.300 -0.001 0.000 1.231 232 P CA -0.454 62.637 63.100 -0.015 0.000 0.790 232 P CB 0.479 32.175 31.700 -0.008 0.000 0.951 233 I N 1.561 122.137 120.570 0.010 0.000 2.710 233 I HA 0.030 4.112 4.170 -0.146 0.000 0.286 233 I C 0.596 176.743 176.117 0.050 0.000 1.181 233 I CA 0.247 61.581 61.300 0.056 0.000 1.430 233 I CB 0.474 38.526 38.000 0.085 0.000 1.367 233 I HN 0.402 nan 8.210 nan 0.000 0.577 234 T N 2.477 117.071 114.554 0.066 0.000 2.913 234 T HA 0.089 4.351 4.350 -0.146 0.000 0.297 234 T C 1.291 176.002 174.700 0.018 0.000 1.029 234 T CA -0.066 62.055 62.100 0.034 0.000 1.104 234 T CB 1.521 70.406 68.868 0.029 0.000 0.964 234 T HN 0.791 nan 8.240 nan 0.000 0.532 235 S N 1.334 117.033 115.700 -0.003 0.000 2.380 235 S HA -0.301 4.081 4.470 -0.146 0.000 0.229 235 S C 1.644 176.208 174.600 -0.059 0.000 1.043 235 S CA 2.242 60.429 58.200 -0.023 0.000 1.038 235 S CB -1.062 62.123 63.200 -0.025 0.000 0.872 235 S HN 0.935 nan 8.310 nan 0.000 0.456 236 D N 0.472 120.831 120.400 -0.068 0.000 2.123 236 D HA -0.149 4.404 4.640 -0.146 0.000 0.196 236 D C 2.038 178.263 176.300 -0.125 0.000 0.992 236 D CA 1.837 55.764 54.000 -0.122 0.000 0.833 236 D CB -0.328 40.421 40.800 -0.086 0.000 0.954 236 D HN 0.722 nan 8.370 nan 0.000 0.455 237 E N -0.288 119.884 120.200 -0.047 0.000 2.106 237 E HA -0.090 4.172 4.350 -0.146 0.000 0.192 237 E C 2.173 178.762 176.600 -0.017 0.000 0.984 237 E CA 0.794 57.172 56.400 -0.036 0.000 0.806 237 E CB -0.151 29.622 29.700 0.123 0.000 0.750 237 E HN 0.378 nan 8.360 nan 0.000 0.458 238 A N 2.521 125.349 122.820 0.014 0.000 1.902 238 A HA -0.264 3.969 4.320 -0.146 0.000 0.217 238 A C 2.125 179.704 177.584 -0.008 0.000 1.181 238 A CA 2.002 54.054 52.037 0.025 0.000 0.623 238 A CB -0.532 18.483 19.000 0.024 0.000 0.818 238 A HN 0.243 nan 8.150 nan 0.000 0.443 239 K N -0.567 119.780 120.400 -0.089 0.000 2.097 239 K HA -0.106 4.126 4.320 -0.146 0.000 0.205 239 K C 1.956 178.510 176.600 -0.076 0.000 1.050 239 K CA 1.414 57.620 56.287 -0.135 0.000 0.938 239 K CB -0.260 32.007 32.500 -0.387 0.000 0.718 239 K HN 0.372 nan 8.250 nan 0.000 0.442 240 R N 0.125 120.554 120.500 -0.117 0.000 2.119 240 R HA 0.135 4.387 4.340 -0.146 0.000 0.222 240 R C 2.432 178.809 176.300 0.128 0.000 1.088 240 R CA 1.341 57.504 56.100 0.104 0.000 0.984 240 R CB -0.173 30.119 30.300 -0.013 0.000 0.884 240 R HN 0.250 nan 8.270 nan 0.000 0.447 241 M N -0.429 119.186 119.600 0.024 0.000 2.098 241 M HA -0.184 4.208 4.480 -0.146 0.000 0.262 241 M C 2.357 178.661 176.300 0.008 0.000 1.072 241 M CA 1.339 56.650 55.300 0.019 0.000 1.133 241 M CB -0.252 32.384 32.600 0.060 0.000 1.344 241 M HN 0.259 nan 8.290 nan 0.000 0.414 242 C N 0.436 119.768 119.300 0.054 0.000 2.413 242 C HA -0.123 4.250 4.460 -0.146 0.000 0.277 242 C C 2.841 177.841 174.990 0.016 0.000 1.265 242 C CA 1.110 60.192 59.018 0.106 0.000 1.752 242 C CB -1.776 26.054 27.740 0.150 0.000 1.998 242 C HN 0.776 nan 8.230 nan 0.000 0.489 243 G N 0.213 108.990 108.800 -0.038 0.000 2.491 243 G HA2 -0.254 3.618 3.960 -0.146 0.000 0.218 243 G HA3 -0.254 3.618 3.960 -0.146 0.000 0.218 243 G C 1.487 175.830 174.900 -0.929 0.000 1.180 243 G CA 1.163 46.049 45.100 -0.357 0.000 0.774 243 G HN 0.463 nan 8.290 nan 0.000 0.562 244 L N 0.583 121.286 121.223 -0.866 0.000 2.093 244 L HA 0.127 4.379 4.340 -0.146 0.000 0.208 244 L C 2.727 179.422 176.870 -0.292 0.000 1.085 244 L CA 1.235 55.703 54.840 -0.621 0.000 0.755 244 L CB -0.443 41.476 42.059 -0.234 0.000 0.904 244 L HN 0.235 nan 8.230 nan 0.000 0.435 245 L N -1.302 119.833 121.223 -0.146 0.000 2.127 245 L HA -0.223 4.029 4.340 -0.146 0.000 0.211 245 L C 2.383 179.187 176.870 -0.111 0.000 1.089 245 L CA 0.979 55.828 54.840 0.015 0.000 0.757 245 L CB -0.674 41.509 42.059 0.208 0.000 0.899 245 L HN 0.382 nan 8.230 nan 0.000 0.434 246 L N -0.072 120.858 121.223 -0.487 0.000 2.022 246 L HA -0.082 4.170 4.340 -0.146 0.000 0.204 246 L C 2.470 179.027 176.870 -0.523 0.000 1.076 246 L CA 1.871 56.099 54.840 -1.021 0.000 0.749 246 L CB -0.492 40.875 42.059 -1.153 0.000 0.903 246 L HN 0.109 nan 8.230 nan 0.000 0.439 247 V N -1.525 118.147 119.914 -0.404 0.000 2.667 247 V HA 0.063 4.095 4.120 -0.146 0.000 0.252 247 V C 2.230 178.260 176.094 -0.106 0.000 1.065 247 V CA 1.499 63.668 62.300 -0.219 0.000 1.083 247 V CB -1.663 30.093 31.823 -0.113 0.000 0.692 247 V HN 0.455 nan 8.190 nan 0.000 0.468 248 G N 0.685 109.422 108.800 -0.105 0.000 2.432 248 G HA2 -0.045 3.827 3.960 -0.146 0.000 0.219 248 G HA3 -0.045 3.827 3.960 -0.146 0.000 0.219 248 G C 1.398 176.303 174.900 0.008 0.000 1.135 248 G CA 0.705 45.801 45.100 -0.006 0.000 0.767 248 G HN 0.850 nan 8.290 nan 0.000 0.550 249 G N -0.332 108.454 108.800 -0.023 0.000 3.189 249 G HA2 0.366 4.238 3.960 -0.146 0.000 0.225 249 G HA3 0.366 4.238 3.960 -0.146 0.000 0.225 249 G C 1.304 176.202 174.900 -0.004 0.000 1.159 249 G CA -0.130 44.975 45.100 0.007 0.000 0.763 249 G HN 0.379 nan 8.290 nan 0.000 0.549 250 L N -0.551 120.653 121.223 -0.032 0.000 2.228 250 L HA 0.212 4.465 4.340 -0.146 0.000 0.196 250 L C 2.157 179.032 176.870 0.009 0.000 1.162 250 L CA 0.425 55.246 54.840 -0.030 0.000 0.801 250 L CB -0.559 41.454 42.059 -0.077 0.000 0.983 250 L HN -0.088 nan 8.230 nan 0.000 0.471 251 D N 0.340 120.744 120.400 0.007 0.000 2.123 251 D HA -0.178 4.374 4.640 -0.146 0.000 0.196 251 D C 2.204 178.538 176.300 0.058 0.000 0.992 251 D CA 2.042 56.055 54.000 0.022 0.000 0.833 251 D CB -0.188 40.623 40.800 0.018 0.000 0.954 251 D HN 0.432 nan 8.370 nan 0.000 0.455 252 T N -1.583 113.016 114.554 0.075 0.000 2.652 252 T HA -0.165 4.098 4.350 -0.146 0.000 0.267 252 T C 2.159 176.966 174.700 0.177 0.000 1.039 252 T CA 1.449 63.618 62.100 0.114 0.000 1.153 252 T CB -0.902 68.028 68.868 0.102 0.000 0.863 252 T HN -0.011 nan 8.240 nan 0.000 0.428 253 V N 1.331 121.344 119.914 0.165 0.000 2.307 253 V HA -0.123 3.909 4.120 -0.146 0.000 0.245 253 V C 2.987 179.216 176.094 0.225 0.000 1.045 253 V CA 1.384 63.822 62.300 0.230 0.000 1.024 253 V CB -0.743 31.189 31.823 0.181 0.000 0.651 253 V HN 0.390 nan 8.190 nan 0.000 0.449 254 V N 0.854 120.847 119.914 0.132 0.000 2.282 254 V HA -0.309 3.723 4.120 -0.146 0.000 0.249 254 V C 2.273 178.400 176.094 0.056 0.000 1.057 254 V CA 2.460 64.810 62.300 0.084 0.000 1.032 254 V CB -0.792 31.044 31.823 0.021 0.000 0.645 254 V HN 0.595 nan 8.190 nan 0.000 0.447 255 N N -1.022 117.695 118.700 0.028 0.000 2.250 255 N HA -0.072 4.580 4.740 -0.146 0.000 0.181 255 N C 1.752 177.208 175.510 -0.089 0.000 1.017 255 N CA 1.212 54.188 53.050 -0.122 0.000 0.866 255 N CB -0.267 38.166 38.487 -0.089 0.000 0.985 255 N HN 0.504 nan 8.380 nan 0.000 0.429 256 F N 2.440 122.440 119.950 0.083 0.000 2.069 256 F HA -0.083 4.367 4.527 -0.129 0.000 0.298 256 F C 2.178 178.057 175.800 0.132 0.000 1.113 256 F CA 1.130 59.246 58.000 0.193 0.000 1.214 256 F CB -0.464 38.624 39.000 0.145 0.000 0.978 256 F HN -0.094 nan 8.300 nan 0.000 0.474 257 L N -0.593 120.656 121.223 0.043 0.000 2.081 257 L HA -0.286 3.966 4.340 -0.146 0.000 0.212 257 L C 2.514 179.322 176.870 -0.102 0.000 1.080 257 L CA 1.556 56.413 54.840 0.029 0.000 0.754 257 L CB -0.917 41.347 42.059 0.342 0.000 0.893 257 L HN 0.136 nan 8.230 nan 0.000 0.433 258 S N -0.492 115.167 115.700 -0.068 0.000 2.355 258 S HA -0.119 4.263 4.470 -0.146 0.000 0.222 258 S C 1.752 176.103 174.600 -0.414 0.000 1.031 258 S CA 1.165 59.250 58.200 -0.192 0.000 0.993 258 S CB -0.352 62.735 63.200 -0.187 0.000 0.859 258 S HN 0.215 nan 8.310 nan 0.000 0.453 259 F N 2.270 121.967 119.950 -0.422 0.000 2.126 259 F HA -0.112 4.330 4.527 -0.141 0.000 0.299 259 F C 2.776 178.044 175.800 -0.886 0.000 1.096 259 F CA 0.918 58.527 58.000 -0.651 0.000 1.255 259 F CB -1.012 37.593 39.000 -0.659 0.000 0.997 259 F HN 0.108 nan 8.300 nan 0.000 0.479 260 S N -0.452 114.876 115.700 -0.620 0.000 2.355 260 S HA -0.153 4.229 4.470 -0.146 0.000 0.222 260 S C 2.101 176.491 174.600 -0.350 0.000 1.031 260 S CA 1.112 59.011 58.200 -0.502 0.000 0.993 260 S CB -0.230 62.654 63.200 -0.526 0.000 0.859 260 S HN 0.183 nan 8.310 nan 0.000 0.453 261 M N 1.352 120.638 119.600 -0.523 0.000 2.229 261 M HA -0.034 4.358 4.480 -0.146 0.000 0.264 261 M C 2.162 178.249 176.300 -0.356 0.000 1.063 261 M CA 1.160 56.078 55.300 -0.637 0.000 1.114 261 M CB -1.200 30.511 32.600 -1.482 0.000 1.387 261 M HN 0.453 nan 8.290 nan 0.000 0.420 262 E N -0.114 119.899 120.200 -0.311 0.000 2.047 262 E HA -0.218 4.044 4.350 -0.146 0.000 0.191 262 E C 2.017 178.549 176.600 -0.113 0.000 0.987 262 E CA 1.073 57.377 56.400 -0.161 0.000 0.799 262 E CB -0.198 29.449 29.700 -0.088 0.000 0.752 262 E HN 0.355 nan 8.360 nan 0.000 0.449 263 F N 1.595 121.365 119.950 -0.301 0.000 2.102 263 F HA -0.163 4.275 4.527 -0.148 0.000 0.298 263 F C 1.991 177.719 175.800 -0.121 0.000 1.105 263 F CA 1.449 59.327 58.000 -0.203 0.000 1.239 263 F CB -0.283 38.569 39.000 -0.246 0.000 0.991 263 F HN 0.003 nan 8.300 nan 0.000 0.474 264 L N -0.020 121.101 121.223 -0.170 0.000 2.127 264 L HA -0.206 4.047 4.340 -0.146 0.000 0.211 264 L C 2.666 179.284 176.870 -0.420 0.000 1.089 264 L CA 1.098 55.798 54.840 -0.234 0.000 0.757 264 L CB -1.113 40.969 42.059 0.038 0.000 0.899 264 L HN 0.313 nan 8.230 nan 0.000 0.434 265 A N -0.328 122.322 122.820 -0.284 0.000 2.016 265 A HA -0.109 4.123 4.320 -0.146 0.000 0.217 265 A C 2.185 179.603 177.584 -0.275 0.000 1.162 265 A CA 0.971 52.817 52.037 -0.319 0.000 0.662 265 A CB -0.110 18.908 19.000 0.030 0.000 0.812 265 A HN 0.299 nan 8.150 nan 0.000 0.450 266 K N -0.716 119.517 120.400 -0.279 0.000 2.393 266 K HA 0.137 4.369 4.320 -0.146 0.000 0.193 266 K C 0.202 176.618 176.600 -0.306 0.000 1.026 266 K CA 0.403 56.548 56.287 -0.236 0.000 1.064 266 K CB 0.325 32.731 32.500 -0.158 0.000 0.833 266 K HN 0.219 nan 8.250 nan 0.000 0.521 267 S N 1.188 116.615 115.700 -0.456 0.000 2.252 267 S HA 0.264 4.646 4.470 -0.146 0.000 0.187 267 S C -2.310 172.150 174.600 -0.235 0.000 1.587 267 S CA -1.766 56.211 58.200 -0.371 0.000 1.215 267 S CB 0.717 63.538 63.200 -0.632 0.000 1.085 267 S HN -0.112 nan 8.310 nan 0.000 0.466 268 P HA -0.129 nan 4.420 nan 0.000 0.217 268 P C 1.165 178.408 177.300 -0.094 0.000 1.148 268 P CA 1.111 64.117 63.100 -0.157 0.000 0.828 268 P CB 0.216 31.843 31.700 -0.121 0.000 0.783 269 E N -1.417 118.736 120.200 -0.078 0.000 2.077 269 E HA -0.211 4.051 4.350 -0.146 0.000 0.193 269 E C 1.933 178.474 176.600 -0.098 0.000 0.989 269 E CA 1.179 57.523 56.400 -0.093 0.000 0.800 269 E CB -0.646 28.977 29.700 -0.128 0.000 0.746 269 E HN 0.492 nan 8.360 nan 0.000 0.452 270 H N 0.440 119.493 119.070 -0.029 0.000 2.389 270 H HA 0.026 4.493 4.556 -0.148 0.000 0.299 270 H C 2.219 177.656 175.328 0.182 0.000 1.081 270 H CA 1.172 57.300 56.048 0.133 0.000 1.345 270 H CB 0.084 29.945 29.762 0.165 0.000 1.393 270 H HN 0.012 nan 8.280 nan 0.000 0.520 271 R N 0.222 120.794 120.500 0.120 0.000 2.080 271 R HA -0.201 4.052 4.340 -0.146 0.000 0.236 271 R C 2.273 178.611 176.300 0.065 0.000 1.137 271 R CA 1.562 57.693 56.100 0.052 0.000 0.943 271 R CB -0.284 29.947 30.300 -0.115 0.000 0.846 271 R HN 0.266 nan 8.270 nan 0.000 0.431 272 Q N 1.249 121.065 119.800 0.026 0.000 2.112 272 Q HA -0.225 4.027 4.340 -0.146 0.000 0.206 272 Q C 1.828 177.858 176.000 0.049 0.000 0.987 272 Q CA 2.050 57.866 55.803 0.021 0.000 0.858 272 Q CB -0.217 28.516 28.738 -0.007 0.000 0.905 272 Q HN 0.422 nan 8.270 nan 0.000 0.420 273 E N -0.779 119.468 120.200 0.079 0.000 2.085 273 E HA -0.192 4.070 4.350 -0.146 0.000 0.194 273 E C 1.804 178.475 176.600 0.118 0.000 0.994 273 E CA 1.352 57.819 56.400 0.111 0.000 0.801 273 E CB -0.170 29.630 29.700 0.167 0.000 0.743 273 E HN 0.477 nan 8.360 nan 0.000 0.453 274 L N 0.365 121.664 121.223 0.127 0.000 2.179 274 L HA -0.057 4.195 4.340 -0.146 0.000 0.208 274 L C 2.509 179.407 176.870 0.047 0.000 1.096 274 L CA 0.396 55.270 54.840 0.058 0.000 0.779 274 L CB -0.258 41.809 42.059 0.014 0.000 0.922 274 L HN 0.197 nan 8.230 nan 0.000 0.443 275 I N 0.114 120.718 120.570 0.056 0.000 2.179 275 I HA -0.283 3.799 4.170 -0.146 0.000 0.242 275 I C 2.350 178.488 176.117 0.034 0.000 1.088 275 I CA 1.555 62.881 61.300 0.043 0.000 1.357 275 I CB -0.164 37.861 38.000 0.041 0.000 1.051 275 I HN 0.267 nan 8.210 nan 0.000 0.409 276 E N 0.349 120.571 120.200 0.036 0.000 2.216 276 E HA -0.009 4.253 4.350 -0.146 0.000 0.192 276 E C 0.279 176.898 176.600 0.031 0.000 0.988 276 E CA 0.494 56.912 56.400 0.030 0.000 0.834 276 E CB 0.338 30.055 29.700 0.029 0.000 0.772 276 E HN 0.327 nan 8.360 nan 0.000 0.479 277 R N 0.493 121.016 120.500 0.038 0.000 2.585 277 R HA 0.175 4.428 4.340 -0.146 0.000 0.278 277 R C -2.425 173.891 176.300 0.027 0.000 1.663 277 R CA -1.352 54.770 56.100 0.035 0.000 1.592 277 R CB 0.909 31.238 30.300 0.047 0.000 1.200 277 R HN 0.019 nan 8.270 nan 0.000 0.611 278 P HA -0.137 nan 4.420 nan 0.000 0.233 278 P C 1.198 178.505 177.300 0.011 0.000 1.167 278 P CA 0.806 63.914 63.100 0.014 0.000 0.770 278 P CB 0.320 32.031 31.700 0.018 0.000 0.837 279 E N 1.258 121.468 120.200 0.017 0.000 2.265 279 E HA -0.183 4.079 4.350 -0.146 0.000 0.196 279 E C 1.418 178.028 176.600 0.017 0.000 0.996 279 E CA 0.976 57.387 56.400 0.019 0.000 0.832 279 E CB -0.708 29.006 29.700 0.023 0.000 0.756 279 E HN 0.305 nan 8.360 nan 0.000 0.491 280 R N 0.270 120.777 120.500 0.011 0.000 2.323 280 R HA 0.212 4.464 4.340 -0.146 0.000 0.198 280 R C 2.333 178.599 176.300 -0.056 0.000 0.988 280 R CA 0.344 56.446 56.100 0.002 0.000 1.041 280 R CB -0.231 30.085 30.300 0.027 0.000 0.926 280 R HN 0.229 nan 8.270 nan 0.000 0.476 281 I N 1.460 121.997 120.570 -0.055 0.000 2.286 281 I HA -0.175 3.907 4.170 -0.146 0.000 0.248 281 I C -0.782 175.307 176.117 -0.046 0.000 1.115 281 I CA 1.150 62.398 61.300 -0.086 0.000 1.392 281 I CB -0.894 37.081 38.000 -0.042 0.000 1.065 281 I HN 0.026 nan 8.210 nan 0.000 0.418 282 P HA -0.139 nan 4.420 nan 0.000 0.217 282 P C 1.447 178.770 177.300 0.039 0.000 1.150 282 P CA 1.589 64.709 63.100 0.034 0.000 0.832 282 P CB 0.009 31.737 31.700 0.046 0.000 0.787 283 A N 0.010 122.846 122.820 0.027 0.000 1.930 283 A HA -0.026 4.206 4.320 -0.146 0.000 0.217 283 A C 2.300 179.912 177.584 0.047 0.000 1.175 283 A CA 1.813 53.884 52.037 0.057 0.000 0.627 283 A CB -1.511 17.534 19.000 0.076 0.000 0.815 283 A HN 0.180 nan 8.150 nan 0.000 0.443 284 A N -0.881 121.879 122.820 -0.101 0.000 1.933 284 A HA -0.195 4.038 4.320 -0.146 0.000 0.218 284 A C 2.374 179.921 177.584 -0.062 0.000 1.175 284 A CA 1.626 53.464 52.037 -0.331 0.000 0.628 284 A CB -1.457 16.849 19.000 -1.157 0.000 0.814 284 A HN 0.896 nan 8.150 nan 0.000 0.444 285 C N -0.462 118.834 119.300 -0.007 0.000 2.398 285 C HA -0.159 4.213 4.460 -0.146 0.000 0.276 285 C C 2.555 177.626 174.990 0.134 0.000 1.222 285 C CA 1.956 61.042 59.018 0.113 0.000 1.746 285 C CB -1.078 26.734 27.740 0.120 0.000 2.039 285 C HN 0.674 nan 8.230 nan 0.000 0.470 286 E N 0.608 120.874 120.200 0.110 0.000 2.077 286 E HA -0.200 4.062 4.350 -0.146 0.000 0.193 286 E C 2.054 178.695 176.600 0.070 0.000 0.989 286 E CA 1.952 58.418 56.400 0.109 0.000 0.800 286 E CB -0.363 29.429 29.700 0.153 0.000 0.746 286 E HN 0.829 nan 8.360 nan 0.000 0.452 287 E N -0.329 119.944 120.200 0.121 0.000 2.158 287 E HA -0.052 4.210 4.350 -0.146 0.000 0.191 287 E C 1.867 178.502 176.600 0.057 0.000 0.982 287 E CA 0.723 57.183 56.400 0.101 0.000 0.823 287 E CB -0.234 29.591 29.700 0.210 0.000 0.766 287 E HN 0.325 nan 8.360 nan 0.000 0.468 288 L N 0.075 121.412 121.223 0.189 0.000 2.056 288 L HA -0.122 4.130 4.340 -0.146 0.000 0.207 288 L C 2.444 179.543 176.870 0.382 0.000 1.078 288 L CA 0.881 55.906 54.840 0.309 0.000 0.749 288 L CB -0.405 41.917 42.059 0.437 0.000 0.901 288 L HN 0.223 nan 8.230 nan 0.000 0.433 289 L N -0.582 120.735 121.223 0.157 0.000 2.083 289 L HA -0.229 4.023 4.340 -0.146 0.000 0.209 289 L C 2.869 179.452 176.870 -0.479 0.000 1.083 289 L CA 1.157 55.772 54.840 -0.375 0.000 0.752 289 L CB -0.462 41.175 42.059 -0.702 0.000 0.899 289 L HN 0.263 nan 8.230 nan 0.000 0.433 290 R N 0.198 120.462 120.500 -0.393 0.000 2.061 290 R HA -0.207 4.045 4.340 -0.146 0.000 0.230 290 R C 2.493 178.606 176.300 -0.311 0.000 1.140 290 R CA 1.596 57.514 56.100 -0.303 0.000 0.940 290 R CB -0.126 30.095 30.300 -0.131 0.000 0.839 290 R HN 0.069 nan 8.270 nan 0.000 0.429 291 R N -0.010 120.245 120.500 -0.408 0.000 2.081 291 R HA -0.102 4.150 4.340 -0.146 0.000 0.235 291 R C 0.722 176.461 176.300 -0.935 0.000 1.131 291 R CA 1.652 57.298 56.100 -0.756 0.000 0.960 291 R CB -0.268 29.338 30.300 -1.156 0.000 0.856 291 R HN 0.229 nan 8.270 nan 0.000 0.436 292 F N 0.149 119.988 119.950 -0.185 0.000 2.923 292 F HA 0.435 4.887 4.527 -0.125 0.000 0.314 292 F C 0.429 176.115 175.800 -0.190 0.000 1.196 292 F CA -0.529 57.294 58.000 -0.294 0.000 1.320 292 F CB -0.111 38.722 39.000 -0.279 0.000 0.953 292 F HN -0.130 nan 8.300 nan 0.000 0.505 293 S N 1.564 117.163 115.700 -0.169 0.000 2.576 293 S HA 0.385 4.767 4.470 -0.146 0.000 0.272 293 S C 0.840 175.295 174.600 -0.242 0.000 1.352 293 S CA -0.061 58.003 58.200 -0.227 0.000 1.021 293 S CB 0.581 63.610 63.200 -0.285 0.000 0.887 293 S HN 0.566 nan 8.310 nan 0.000 0.542 294 L N 1.241 122.344 121.223 -0.200 0.000 3.888 294 L HA 0.531 4.783 4.340 -0.146 0.000 0.369 294 L C -1.010 175.757 176.870 -0.172 0.000 1.200 294 L CA -0.529 54.214 54.840 -0.163 0.000 1.268 294 L CB 0.030 42.161 42.059 0.120 0.000 1.573 294 L HN 0.337 nan 8.230 nan 0.000 0.632 295 V N 2.069 121.875 119.914 -0.180 0.000 2.539 295 V HA 0.822 4.854 4.120 -0.146 0.000 0.292 295 V C 0.453 176.433 176.094 -0.189 0.000 1.045 295 V CA 0.204 62.423 62.300 -0.135 0.000 0.945 295 V CB 1.392 33.175 31.823 -0.067 0.000 0.993 295 V HN 0.352 nan 8.190 nan 0.000 0.464 296 A N 3.353 126.095 122.820 -0.129 0.000 2.768 296 A HA 0.653 4.885 4.320 -0.146 0.000 0.299 296 A C -0.599 177.031 177.584 0.077 0.000 1.171 296 A CA -0.650 51.347 52.037 -0.068 0.000 0.759 296 A CB 0.404 19.284 19.000 -0.201 0.000 1.267 296 A HN 0.860 nan 8.150 nan 0.000 0.421 297 D N 1.265 121.748 120.400 0.138 0.000 2.627 297 D HA 0.833 5.385 4.640 -0.146 0.000 0.259 297 D C 0.468 176.863 176.300 0.158 0.000 1.164 297 D CA -0.019 54.093 54.000 0.186 0.000 1.087 297 D CB 1.141 42.095 40.800 0.257 0.000 1.217 297 D HN 0.643 nan 8.370 nan 0.000 0.630 298 G N -1.909 106.944 108.800 0.088 0.000 2.788 298 G HA2 0.626 4.498 3.960 -0.146 0.000 0.293 298 G HA3 0.626 4.498 3.960 -0.146 0.000 0.293 298 G C -0.980 173.920 174.900 0.000 0.000 1.392 298 G CA -0.839 44.276 45.100 0.025 0.000 0.810 298 G HN 0.385 nan 8.290 nan 0.000 0.508 299 R N -1.234 119.272 120.500 0.010 0.000 2.869 299 R HA 0.621 4.874 4.340 -0.146 0.000 0.263 299 R C -1.379 174.986 176.300 0.107 0.000 1.066 299 R CA -0.851 55.284 56.100 0.059 0.000 0.960 299 R CB 2.040 32.410 30.300 0.117 0.000 1.221 299 R HN 0.556 nan 8.270 nan 0.000 0.474 300 I N 1.352 121.992 120.570 0.117 0.000 2.509 300 I HA 0.252 4.334 4.170 -0.146 0.000 0.293 300 I C -0.642 175.545 176.117 0.116 0.000 1.020 300 I CA -1.012 60.364 61.300 0.127 0.000 1.088 300 I CB 1.273 39.321 38.000 0.080 0.000 1.267 300 I HN 0.219 nan 8.210 nan 0.000 0.430 301 L N 6.925 128.223 121.223 0.125 0.000 2.477 301 L HA 0.073 4.325 4.340 -0.146 0.000 0.272 301 L C 1.687 178.558 176.870 0.002 0.000 1.157 301 L CA 0.578 55.431 54.840 0.023 0.000 0.889 301 L CB 0.838 42.943 42.059 0.076 0.000 1.158 301 L HN 0.832 nan 8.230 nan 0.000 0.473 302 T N -0.896 113.621 114.554 -0.062 0.000 2.951 302 T HA -0.006 4.256 4.350 -0.146 0.000 0.268 302 T C 0.818 175.495 174.700 -0.039 0.000 1.073 302 T CA 0.729 62.797 62.100 -0.053 0.000 1.134 302 T CB 0.125 68.931 68.868 -0.103 0.000 0.884 302 T HN 0.636 nan 8.240 nan 0.000 0.479 303 S N -0.331 115.352 115.700 -0.027 0.000 2.643 303 S HA 0.484 4.867 4.470 -0.146 0.000 0.270 303 S C -1.977 172.655 174.600 0.052 0.000 1.166 303 S CA -1.218 56.988 58.200 0.010 0.000 0.815 303 S CB 1.045 64.246 63.200 0.002 0.000 1.139 303 S HN 0.088 nan 8.310 nan 0.000 0.472 304 D N 1.094 121.529 120.400 0.057 0.000 2.455 304 D HA 0.436 4.988 4.640 -0.146 0.000 0.241 304 D C -0.929 175.466 176.300 0.158 0.000 1.138 304 D CA 1.058 55.102 54.000 0.074 0.000 0.877 304 D CB 0.009 40.833 40.800 0.040 0.000 1.187 304 D HN 0.523 nan 8.370 nan 0.000 0.451 305 Y N 0.588 120.855 120.300 -0.055 0.000 2.390 305 Y HA 0.167 4.629 4.550 -0.147 0.000 0.324 305 Y C -1.148 174.701 175.900 -0.085 0.000 1.151 305 Y CA -0.932 57.094 58.100 -0.124 0.000 1.053 305 Y CB 1.255 39.534 38.460 -0.302 0.000 1.277 305 Y HN 0.325 nan 8.280 nan 0.000 0.432 306 E N 5.946 125.816 120.200 -0.551 0.000 2.167 306 E HA 0.369 4.631 4.350 -0.146 0.000 0.284 306 E C -1.916 174.186 176.600 -0.830 0.000 1.016 306 E CA -0.520 55.579 56.400 -0.501 0.000 0.817 306 E CB 0.714 30.254 29.700 -0.268 0.000 1.080 306 E HN 0.475 nan 8.360 nan 0.000 0.397 307 F N 5.598 125.153 119.950 -0.659 0.000 2.577 307 F HA 0.249 4.688 4.527 -0.147 0.000 0.344 307 F C -0.531 175.178 175.800 -0.153 0.000 1.145 307 F CA -0.527 57.189 58.000 -0.473 0.000 0.996 307 F CB 0.468 39.348 39.000 -0.200 0.000 1.248 307 F HN 0.690 nan 8.300 nan 0.000 0.447 308 H N 3.921 122.650 119.070 -0.567 0.000 2.770 308 H HA -0.177 4.291 4.556 -0.146 0.000 0.309 308 H C 1.380 176.555 175.328 -0.256 0.000 1.206 308 H CA 1.168 56.940 56.048 -0.460 0.000 1.147 308 H CB -1.093 28.293 29.762 -0.628 0.000 1.422 308 H HN 1.256 nan 8.280 nan 0.000 0.420 309 G N -1.124 107.584 108.800 -0.154 0.000 2.162 309 G HA2 -0.309 3.564 3.960 -0.146 0.000 0.260 309 G HA3 -0.309 3.564 3.960 -0.146 0.000 0.260 309 G C 0.233 175.104 174.900 -0.049 0.000 0.976 309 G CA 0.332 45.383 45.100 -0.082 0.000 0.655 309 G HN 0.480 nan 8.290 nan 0.000 0.533 310 V N 0.646 120.509 119.914 -0.084 0.000 2.448 310 V HA 0.576 4.609 4.120 -0.146 0.000 0.295 310 V C 0.368 176.400 176.094 -0.104 0.000 1.025 310 V CA -0.775 61.476 62.300 -0.082 0.000 0.859 310 V CB 1.793 33.505 31.823 -0.184 0.000 0.988 310 V HN 0.372 nan 8.190 nan 0.000 0.431 311 Q N 4.634 124.433 119.800 -0.002 0.000 2.307 311 Q HA 0.402 4.654 4.340 -0.146 0.000 0.261 311 Q C -1.055 175.039 176.000 0.156 0.000 1.051 311 Q CA 0.386 56.219 55.803 0.051 0.000 0.911 311 Q CB 0.461 29.267 28.738 0.113 0.000 1.227 311 Q HN 0.685 nan 8.270 nan 0.000 0.418 312 L N 3.672 124.929 121.223 0.058 0.000 2.322 312 L HA 0.533 4.785 4.340 -0.146 0.000 0.279 312 L C 0.077 177.044 176.870 0.162 0.000 1.036 312 L CA -0.866 54.073 54.840 0.165 0.000 0.807 312 L CB 1.490 43.546 42.059 -0.005 0.000 1.226 312 L HN 0.520 nan 8.230 nan 0.000 0.433 313 K N 2.838 123.346 120.400 0.180 0.000 2.138 313 K HA 0.238 4.470 4.320 -0.146 0.000 0.263 313 K C -0.230 176.411 176.600 0.068 0.000 0.965 313 K CA -0.783 55.486 56.287 -0.031 0.000 0.868 313 K CB 1.408 33.645 32.500 -0.439 0.000 1.083 313 K HN 0.428 nan 8.250 nan 0.000 0.443 314 K N 2.127 122.546 120.400 0.031 0.000 2.543 314 K HA -0.140 4.092 4.320 -0.146 0.000 0.279 314 K C 0.557 177.199 176.600 0.070 0.000 1.001 314 K CA 1.714 58.026 56.287 0.043 0.000 1.088 314 K CB -0.166 32.346 32.500 0.020 0.000 0.863 314 K HN 0.883 nan 8.250 nan 0.000 0.488 315 G N 3.088 111.945 108.800 0.094 0.000 2.225 315 G HA2 -0.235 3.637 3.960 -0.146 0.000 0.254 315 G HA3 -0.235 3.637 3.960 -0.146 0.000 0.254 315 G C -0.339 174.677 174.900 0.194 0.000 0.988 315 G CA 0.271 45.442 45.100 0.118 0.000 0.625 315 G HN 0.758 nan 8.290 nan 0.000 0.527 316 D N 1.568 122.136 120.400 0.279 0.000 2.488 316 D HA 0.359 4.911 4.640 -0.146 0.000 0.238 316 D C 0.944 177.475 176.300 0.385 0.000 1.138 316 D CA 0.578 54.852 54.000 0.456 0.000 0.873 316 D CB 0.490 41.736 40.800 0.744 0.000 1.183 316 D HN 0.520 nan 8.370 nan 0.000 0.458 317 Q N 1.011 121.013 119.800 0.337 0.000 2.259 317 Q HA 0.554 4.806 4.340 -0.146 0.000 0.249 317 Q C -0.256 175.953 176.000 0.348 0.000 0.914 317 Q CA -0.489 55.462 55.803 0.247 0.000 0.904 317 Q CB 2.216 31.022 28.738 0.112 0.000 1.213 317 Q HN 0.485 nan 8.270 nan 0.000 0.428 318 I N 2.651 123.388 120.570 0.278 0.000 2.478 318 I HA 0.246 4.328 4.170 -0.146 0.000 0.287 318 I C -1.612 174.570 176.117 0.109 0.000 1.042 318 I CA -1.109 60.371 61.300 0.300 0.000 1.067 318 I CB 1.207 39.378 38.000 0.285 0.000 1.233 318 I HN 0.488 nan 8.210 nan 0.000 0.431 319 L N 8.402 129.702 121.223 0.129 0.000 2.319 319 L HA 0.434 4.686 4.340 -0.146 0.000 0.280 319 L C -1.204 175.689 176.870 0.039 0.000 1.099 319 L CA 0.263 55.137 54.840 0.056 0.000 0.828 319 L CB 0.816 42.937 42.059 0.103 0.000 1.150 319 L HN 0.562 nan 8.230 nan 0.000 0.442 320 L N 7.751 128.961 121.223 -0.021 0.000 2.445 320 L HA 0.407 4.659 4.340 -0.146 0.000 0.252 320 L C -2.209 174.713 176.870 0.088 0.000 1.105 320 L CA -1.654 53.114 54.840 -0.121 0.000 0.943 320 L CB 0.928 42.605 42.059 -0.638 0.000 1.277 320 L HN 0.497 nan 8.230 nan 0.000 0.465 321 P HA 0.117 nan 4.420 nan 0.000 0.269 321 P C 0.213 177.525 177.300 0.019 0.000 1.263 321 P CA -0.123 63.002 63.100 0.042 0.000 0.813 321 P CB 1.022 32.755 31.700 0.055 0.000 0.868 322 Q N 2.699 122.520 119.800 0.036 0.000 2.152 322 Q HA -0.208 4.044 4.340 -0.146 0.000 0.206 322 Q C 1.905 177.846 176.000 -0.098 0.000 0.985 322 Q CA 1.704 57.508 55.803 0.002 0.000 0.863 322 Q CB -0.583 28.123 28.738 -0.052 0.000 0.904 322 Q HN 0.505 nan 8.270 nan 0.000 0.422 323 M N -0.335 119.143 119.600 -0.202 0.000 2.144 323 M HA -0.229 4.163 4.480 -0.146 0.000 0.260 323 M C 1.349 177.534 176.300 -0.191 0.000 1.067 323 M CA 1.587 56.724 55.300 -0.273 0.000 1.095 323 M CB -0.004 32.303 32.600 -0.488 0.000 1.365 323 M HN 0.289 nan 8.290 nan 0.000 0.406 324 L N -0.705 120.441 121.223 -0.128 0.000 2.313 324 L HA -0.085 4.167 4.340 -0.146 0.000 0.214 324 L C 2.332 179.161 176.870 -0.068 0.000 1.119 324 L CA 0.432 55.226 54.840 -0.077 0.000 0.809 324 L CB -0.384 41.657 42.059 -0.029 0.000 0.933 324 L HN 0.314 nan 8.230 nan 0.000 0.449 325 S N 0.457 116.123 115.700 -0.057 0.000 2.356 325 S HA -0.143 4.239 4.470 -0.146 0.000 0.223 325 S C 2.005 176.575 174.600 -0.049 0.000 1.032 325 S CA 1.415 59.585 58.200 -0.050 0.000 1.005 325 S CB -0.625 62.550 63.200 -0.041 0.000 0.867 325 S HN 0.581 nan 8.310 nan 0.000 0.449 326 G N 0.876 109.649 108.800 -0.044 0.000 2.534 326 G HA2 0.015 3.887 3.960 -0.146 0.000 0.217 326 G HA3 0.015 3.887 3.960 -0.146 0.000 0.217 326 G C 1.118 175.969 174.900 -0.081 0.000 1.128 326 G CA 0.267 45.342 45.100 -0.041 0.000 0.784 326 G HN 0.456 nan 8.290 nan 0.000 0.542 327 L N 0.082 121.248 121.223 -0.094 0.000 2.585 327 L HA 0.196 4.448 4.340 -0.146 0.000 0.226 327 L C 0.528 177.356 176.870 -0.072 0.000 1.113 327 L CA -0.305 54.476 54.840 -0.099 0.000 0.876 327 L CB 0.155 42.150 42.059 -0.106 0.000 1.072 327 L HN 0.016 nan 8.230 nan 0.000 0.468 328 D N 1.531 121.892 120.400 -0.064 0.000 2.371 328 D HA -0.070 4.482 4.640 -0.146 0.000 0.256 328 D C 1.372 177.642 176.300 -0.050 0.000 1.193 328 D CA 0.008 53.973 54.000 -0.058 0.000 0.881 328 D CB 1.086 41.849 40.800 -0.060 0.000 1.143 328 D HN 0.189 nan 8.370 nan 0.000 0.473 329 E N 4.615 124.788 120.200 -0.046 0.000 2.338 329 E HA -0.201 4.062 4.350 -0.146 0.000 0.197 329 E C 0.981 177.560 176.600 -0.035 0.000 1.007 329 E CA 0.653 57.030 56.400 -0.038 0.000 0.849 329 E CB -0.169 29.510 29.700 -0.035 0.000 0.774 329 E HN 0.547 nan 8.360 nan 0.000 0.506 330 R N 0.392 120.868 120.500 -0.040 0.000 2.280 330 R HA 0.021 4.273 4.340 -0.146 0.000 0.207 330 R C 1.731 178.010 176.300 -0.035 0.000 1.043 330 R CA 1.032 57.110 56.100 -0.037 0.000 1.006 330 R CB 0.119 30.392 30.300 -0.044 0.000 0.885 330 R HN 0.207 nan 8.270 nan 0.000 0.467 331 E N -0.216 119.961 120.200 -0.037 0.000 2.330 331 E HA 0.137 4.400 4.350 -0.146 0.000 0.200 331 E C -0.049 176.536 176.600 -0.025 0.000 0.922 331 E CA 0.353 56.733 56.400 -0.034 0.000 0.935 331 E CB 0.489 30.164 29.700 -0.042 0.000 0.917 331 E HN 0.210 nan 8.360 nan 0.000 0.491 332 N N 0.590 119.274 118.700 -0.027 0.000 2.397 332 N HA 0.354 5.006 4.740 -0.146 0.000 0.291 332 N C -0.960 174.539 175.510 -0.018 0.000 1.065 332 N CA -0.185 52.853 53.050 -0.019 0.000 0.884 332 N CB 2.505 40.978 38.487 -0.025 0.000 1.551 332 N HN -0.042 nan 8.380 nan 0.000 0.487 333 A N 1.412 124.228 122.820 -0.007 0.000 2.483 333 A HA 0.494 4.726 4.320 -0.146 0.000 0.238 333 A C 0.957 178.542 177.584 0.002 0.000 1.070 333 A CA 0.465 52.498 52.037 -0.006 0.000 0.770 333 A CB -0.155 18.844 19.000 -0.003 0.000 1.008 333 A HN 1.195 nan 8.150 nan 0.000 0.497 334 A N 2.368 125.183 122.820 -0.009 0.000 2.415 334 A HA -0.090 4.143 4.320 -0.146 0.000 0.292 334 A C -0.768 176.824 177.584 0.015 0.000 1.452 334 A CA 0.695 52.730 52.037 -0.004 0.000 0.750 334 A CB -1.454 17.530 19.000 -0.026 0.000 1.099 334 A HN 0.735 nan 8.150 nan 0.000 0.391 335 P HA -0.161 nan 4.420 nan 0.000 0.222 335 P C 1.319 178.560 177.300 -0.099 0.000 1.147 335 P CA 1.086 64.150 63.100 -0.059 0.000 0.790 335 P CB -0.039 31.621 31.700 -0.067 0.000 0.780 336 M N -1.828 117.732 119.600 -0.066 0.000 2.506 336 M HA 0.000 4.392 4.480 -0.146 0.000 0.260 336 M C 1.244 177.498 176.300 -0.077 0.000 1.104 336 M CA 0.401 55.644 55.300 -0.095 0.000 1.112 336 M CB -1.649 30.928 32.600 -0.039 0.000 1.401 336 M HN 0.103 nan 8.290 nan 0.000 0.473 337 H N 1.277 120.272 119.070 -0.126 0.000 2.767 337 H HA 0.251 4.720 4.556 -0.144 0.000 0.316 337 H C -1.042 174.181 175.328 -0.174 0.000 1.059 337 H CA -0.215 55.771 56.048 -0.102 0.000 1.461 337 H CB 1.160 30.889 29.762 -0.054 0.000 1.475 337 H HN -0.165 nan 8.280 nan 0.000 0.531 338 V N 6.068 125.670 119.914 -0.520 0.000 2.406 338 V HA 0.046 4.078 4.120 -0.146 0.000 0.272 338 V C 0.073 175.800 176.094 -0.613 0.000 1.043 338 V CA -0.132 61.799 62.300 -0.616 0.000 0.915 338 V CB 1.163 32.427 31.823 -0.931 0.000 0.988 338 V HN 0.753 nan 8.190 nan 0.000 0.466 339 D N 4.032 124.164 120.400 -0.447 0.000 2.386 339 D HA 0.329 4.881 4.640 -0.146 0.000 0.247 339 D C 0.263 176.517 176.300 -0.076 0.000 1.336 339 D CA -0.539 53.281 54.000 -0.301 0.000 0.976 339 D CB 1.014 41.698 40.800 -0.193 0.000 1.257 339 D HN 0.201 nan 8.370 nan 0.000 0.570 340 F N 1.323 121.310 119.950 0.062 0.000 2.546 340 F HA 0.021 4.456 4.527 -0.152 0.000 0.298 340 F C 2.127 177.957 175.800 0.050 0.000 1.120 340 F CA 0.414 58.455 58.000 0.068 0.000 1.456 340 F CB -0.308 38.757 39.000 0.108 0.000 1.088 340 F HN 0.267 nan 8.300 nan 0.000 0.572 341 S N -1.068 114.742 115.700 0.184 0.000 2.557 341 S HA 0.125 4.507 4.470 -0.146 0.000 0.223 341 S C 0.661 175.315 174.600 0.090 0.000 0.969 341 S CA -0.475 57.800 58.200 0.126 0.000 0.927 341 S CB -0.121 63.137 63.200 0.098 0.000 0.806 341 S HN 0.134 nan 8.310 nan 0.000 0.489 342 R N 2.205 122.755 120.500 0.083 0.000 2.486 342 R HA -0.086 4.166 4.340 -0.146 0.000 0.304 342 R C 1.440 177.777 176.300 0.062 0.000 0.913 342 R CA 0.227 56.365 56.100 0.063 0.000 1.124 342 R CB 0.102 30.434 30.300 0.054 0.000 0.891 342 R HN 0.452 nan 8.270 nan 0.000 0.410 343 Q N 2.503 122.333 119.800 0.050 0.000 2.124 343 Q HA -0.142 4.111 4.340 -0.146 0.000 0.202 343 Q C -0.333 175.691 176.000 0.040 0.000 0.977 343 Q CA 1.550 57.379 55.803 0.043 0.000 0.850 343 Q CB 0.304 29.063 28.738 0.034 0.000 0.901 343 Q HN 0.376 nan 8.270 nan 0.000 0.429 344 K N 0.400 120.821 120.400 0.036 0.000 2.616 344 K HA 0.344 4.576 4.320 -0.146 0.000 0.241 344 K C -1.546 175.073 176.600 0.033 0.000 0.961 344 K CA -0.348 55.957 56.287 0.029 0.000 0.942 344 K CB 2.527 35.037 32.500 0.018 0.000 1.153 344 K HN -0.165 nan 8.250 nan 0.000 0.452 345 V N 2.353 122.296 119.914 0.049 0.000 2.353 345 V HA 0.163 4.195 4.120 -0.146 0.000 0.264 345 V C -0.022 176.104 176.094 0.054 0.000 1.049 345 V CA -0.349 61.994 62.300 0.071 0.000 0.896 345 V CB 0.975 32.868 31.823 0.115 0.000 1.025 345 V HN 0.734 nan 8.190 nan 0.000 0.475 346 S N 5.382 121.098 115.700 0.028 0.000 2.451 346 S HA 0.774 5.156 4.470 -0.146 0.000 0.301 346 S C -0.675 173.935 174.600 0.017 0.000 1.116 346 S CA -0.476 57.707 58.200 -0.029 0.000 1.093 346 S CB 0.483 63.663 63.200 -0.033 0.000 1.017 346 S HN 1.095 nan 8.310 nan 0.000 0.482 347 H N -0.107 118.935 119.070 -0.046 0.000 3.003 347 H HA 0.530 5.000 4.556 -0.143 0.000 0.327 347 H C -0.601 174.690 175.328 -0.061 0.000 1.353 347 H CA -0.465 55.536 56.048 -0.077 0.000 1.142 347 H CB 0.777 30.472 29.762 -0.112 0.000 1.864 347 H HN 0.354 nan 8.280 nan 0.000 0.529 348 T N -1.691 112.927 114.554 0.106 0.000 3.393 348 T HA 0.196 4.458 4.350 -0.146 0.000 0.255 348 T C 0.313 175.062 174.700 0.082 0.000 1.008 348 T CA -0.008 62.144 62.100 0.086 0.000 1.053 348 T CB -0.354 68.532 68.868 0.029 0.000 1.120 348 T HN 0.638 nan 8.240 nan 0.000 0.538 349 T N 1.120 115.765 114.554 0.152 0.000 2.821 349 T HA 0.076 4.338 4.350 -0.146 0.000 0.267 349 T C 0.496 174.965 174.700 -0.385 0.000 1.046 349 T CA 1.083 63.000 62.100 -0.306 0.000 1.139 349 T CB -0.347 68.057 68.868 -0.774 0.000 0.871 349 T HN 0.513 nan 8.240 nan 0.000 0.454 350 F N 1.308 121.260 119.950 0.004 0.000 2.664 350 F HA 0.442 4.880 4.527 -0.148 0.000 0.301 350 F C 1.687 177.446 175.800 -0.068 0.000 1.126 350 F CA -0.284 57.689 58.000 -0.046 0.000 1.373 350 F CB -0.740 38.235 39.000 -0.042 0.000 1.042 350 F HN 0.280 nan 8.300 nan 0.000 0.535 351 G N 0.119 108.941 108.800 0.037 0.000 2.632 351 G HA2 -0.144 3.728 3.960 -0.146 0.000 0.224 351 G HA3 -0.144 3.728 3.960 -0.146 0.000 0.224 351 G C -1.240 173.667 174.900 0.011 0.000 1.341 351 G CA -0.259 44.773 45.100 -0.114 0.000 0.880 351 G HN 0.600 nan 8.290 nan 0.000 0.566 352 H N -1.108 117.840 119.070 -0.203 0.000 3.094 352 H HA 0.669 5.137 4.556 -0.147 0.000 0.335 352 H C 0.443 175.770 175.328 -0.001 0.000 1.254 352 H CA 1.873 57.895 56.048 -0.044 0.000 1.240 352 H CB 1.139 30.930 29.762 0.049 0.000 1.936 352 H HN 2.706 nan 8.280 nan 0.000 0.536 353 G N 1.145 109.722 108.800 -0.372 0.000 2.587 353 G HA2 -0.190 3.682 3.960 -0.146 0.000 0.212 353 G HA3 -0.190 3.682 3.960 -0.146 0.000 0.212 353 G C 1.046 175.904 174.900 -0.070 0.000 1.327 353 G CA 0.430 45.446 45.100 -0.140 0.000 0.898 353 G HN 1.439 nan 8.290 nan 0.000 0.551 354 S N -1.132 114.555 115.700 -0.023 0.000 2.453 354 S HA -0.033 4.349 4.470 -0.146 0.000 0.231 354 S C 1.385 175.826 174.600 -0.265 0.000 1.005 354 S CA 1.816 59.919 58.200 -0.163 0.000 0.949 354 S CB -0.281 62.754 63.200 -0.275 0.000 0.774 354 S HN 0.747 nan 8.310 nan 0.000 0.510 355 H N 0.563 119.611 119.070 -0.037 0.000 2.526 355 H HA 0.325 4.793 4.556 -0.147 0.000 0.274 355 H C 0.449 175.745 175.328 -0.054 0.000 0.999 355 H CA -0.375 55.652 56.048 -0.035 0.000 1.157 355 H CB -0.165 29.584 29.762 -0.021 0.000 1.407 355 H HN 0.349 nan 8.280 nan 0.000 0.568 356 L N 1.912 123.138 121.223 0.005 0.000 2.720 356 L HA -0.133 4.119 4.340 -0.146 0.000 0.289 356 L C 0.600 177.463 176.870 -0.011 0.000 1.232 356 L CA 0.229 55.061 54.840 -0.014 0.000 0.915 356 L CB 0.086 42.120 42.059 -0.042 0.000 1.184 356 L HN 0.302 nan 8.230 nan 0.000 0.491 357 C N 6.375 125.682 119.300 0.011 0.000 2.298 357 C HA -0.053 4.319 4.460 -0.146 0.000 0.395 357 C C 1.934 176.857 174.990 -0.111 0.000 1.526 357 C CA -0.086 58.926 59.018 -0.010 0.000 1.458 357 C CB -1.364 26.405 27.740 0.049 0.000 2.506 357 C HN 0.943 nan 8.230 nan 0.000 0.604 358 L N 5.025 126.215 121.223 -0.054 0.000 2.217 358 L HA 0.082 4.334 4.340 -0.146 0.000 0.211 358 L C 2.442 179.251 176.870 -0.101 0.000 1.107 358 L CA 1.462 56.264 54.840 -0.062 0.000 0.783 358 L CB -0.473 41.585 42.059 -0.001 0.000 0.919 358 L HN 0.988 nan 8.230 nan 0.000 0.442 359 G N -0.415 108.320 108.800 -0.107 0.000 3.026 359 G HA2 -0.100 3.773 3.960 -0.146 0.000 0.208 359 G HA3 -0.100 3.773 3.960 -0.146 0.000 0.208 359 G C 1.345 176.076 174.900 -0.281 0.000 1.169 359 G CA 0.062 45.092 45.100 -0.116 0.000 0.788 359 G HN 0.557 nan 8.290 nan 0.000 0.533 360 Q N -0.334 119.115 119.800 -0.585 0.000 2.181 360 Q HA -0.183 4.069 4.340 -0.146 0.000 0.205 360 Q C 1.821 177.351 176.000 -0.784 0.000 0.980 360 Q CA 1.364 56.453 55.803 -1.190 0.000 0.862 360 Q CB -0.473 27.334 28.738 -1.552 0.000 0.905 360 Q HN 0.475 nan 8.270 nan 0.000 0.429 361 H N 0.303 119.198 119.070 -0.291 0.000 2.363 361 H HA -0.033 4.435 4.556 -0.147 0.000 0.301 361 H C 2.147 177.425 175.328 -0.082 0.000 1.074 361 H CA 1.260 57.218 56.048 -0.150 0.000 1.354 361 H CB -0.186 29.515 29.762 -0.101 0.000 1.397 361 H HN 0.244 nan 8.280 nan 0.000 0.516 362 L N 1.285 122.519 121.223 0.019 0.000 2.046 362 L HA -0.066 4.186 4.340 -0.146 0.000 0.208 362 L C 2.559 179.454 176.870 0.043 0.000 1.077 362 L CA 1.773 56.629 54.840 0.027 0.000 0.747 362 L CB -0.930 41.135 42.059 0.010 0.000 0.896 362 L HN 0.183 nan 8.230 nan 0.000 0.432 363 A N -0.434 122.394 122.820 0.013 0.000 1.883 363 A HA -0.244 3.989 4.320 -0.146 0.000 0.217 363 A C 2.440 180.126 177.584 0.171 0.000 1.186 363 A CA 1.948 54.054 52.037 0.116 0.000 0.624 363 A CB -0.579 18.535 19.000 0.191 0.000 0.822 363 A HN 0.497 nan 8.150 nan 0.000 0.444 364 R N -1.436 119.136 120.500 0.120 0.000 2.081 364 R HA -0.127 4.126 4.340 -0.146 0.000 0.235 364 R C 2.484 178.880 176.300 0.159 0.000 1.131 364 R CA 1.583 57.776 56.100 0.156 0.000 0.960 364 R CB -0.277 30.096 30.300 0.121 0.000 0.856 364 R HN 0.374 nan 8.270 nan 0.000 0.436 365 R N 1.345 121.927 120.500 0.136 0.000 2.073 365 R HA -0.119 4.133 4.340 -0.146 0.000 0.234 365 R C 1.880 178.306 176.300 0.211 0.000 1.134 365 R CA 1.672 57.859 56.100 0.146 0.000 0.952 365 R CB -0.228 30.140 30.300 0.113 0.000 0.850 365 R HN 0.313 nan 8.270 nan 0.000 0.433 366 E N -0.421 119.924 120.200 0.243 0.000 2.085 366 E HA -0.221 4.041 4.350 -0.146 0.000 0.194 366 E C 2.013 178.876 176.600 0.438 0.000 0.994 366 E CA 1.664 58.313 56.400 0.415 0.000 0.801 366 E CB -0.235 29.684 29.700 0.364 0.000 0.743 366 E HN 0.356 nan 8.360 nan 0.000 0.453 367 I N 0.777 121.552 120.570 0.340 0.000 2.163 367 I HA -0.249 3.833 4.170 -0.146 0.000 0.240 367 I C 2.396 178.643 176.117 0.218 0.000 1.081 367 I CA 0.927 62.418 61.300 0.318 0.000 1.353 367 I CB -0.166 38.056 38.000 0.370 0.000 1.054 367 I HN 0.054 nan 8.210 nan 0.000 0.407 368 I N 0.015 120.696 120.570 0.185 0.000 2.127 368 I HA -0.298 3.784 4.170 -0.146 0.000 0.241 368 I C 2.520 178.708 176.117 0.117 0.000 1.075 368 I CA 1.393 62.770 61.300 0.128 0.000 1.334 368 I CB -0.375 37.691 38.000 0.110 0.000 1.040 368 I HN 0.021 nan 8.210 nan 0.000 0.405 369 V N 0.341 120.346 119.914 0.152 0.000 2.343 369 V HA -0.301 3.731 4.120 -0.146 0.000 0.247 369 V C 2.471 178.630 176.094 0.109 0.000 1.051 369 V CA 2.462 64.849 62.300 0.144 0.000 1.036 369 V CB -0.979 30.970 31.823 0.211 0.000 0.654 369 V HN 0.489 nan 8.190 nan 0.000 0.451 370 T N 0.641 115.263 114.554 0.114 0.000 2.622 370 T HA -0.169 4.093 4.350 -0.146 0.000 0.266 370 T C 1.884 176.593 174.700 0.016 0.000 1.047 370 T CA 1.845 63.960 62.100 0.025 0.000 1.159 370 T CB -0.363 68.537 68.868 0.054 0.000 0.863 370 T HN 0.307 nan 8.240 nan 0.000 0.422 371 L N 0.542 121.785 121.223 0.033 0.000 2.012 371 L HA -0.168 4.084 4.340 -0.146 0.000 0.210 371 L C 2.739 179.642 176.870 0.055 0.000 1.073 371 L CA 1.585 56.441 54.840 0.026 0.000 0.748 371 L CB -0.605 41.464 42.059 0.016 0.000 0.891 371 L HN 0.248 nan 8.230 nan 0.000 0.431 372 K N -0.296 120.134 120.400 0.051 0.000 2.032 372 K HA -0.176 4.056 4.320 -0.146 0.000 0.209 372 K C 2.119 178.743 176.600 0.040 0.000 1.048 372 K CA 1.301 57.614 56.287 0.045 0.000 0.927 372 K CB -0.127 32.399 32.500 0.043 0.000 0.712 372 K HN 0.254 nan 8.250 nan 0.000 0.441 373 E N 0.153 120.377 120.200 0.040 0.000 2.072 373 E HA -0.177 4.085 4.350 -0.146 0.000 0.191 373 E C 1.682 178.263 176.600 -0.031 0.000 0.985 373 E CA 0.697 57.101 56.400 0.006 0.000 0.801 373 E CB -0.280 29.429 29.700 0.015 0.000 0.750 373 E HN 0.448 nan 8.360 nan 0.000 0.452 374 W N 1.506 122.683 121.300 -0.205 0.000 2.354 374 W HA -0.116 4.415 4.660 -0.216 0.000 0.315 374 W C 1.922 178.319 176.519 -0.202 0.000 1.206 374 W CA 1.028 58.194 57.345 -0.297 0.000 1.290 374 W CB -0.426 28.775 29.460 -0.432 0.000 1.152 374 W HN 0.036 nan 8.180 nan 0.000 0.489 375 L N 0.655 121.994 121.223 0.194 0.000 2.191 375 L HA -0.233 4.019 4.340 -0.146 0.000 0.212 375 L C 2.605 179.505 176.870 0.049 0.000 1.103 375 L CA 1.932 56.877 54.840 0.175 0.000 0.769 375 L CB -1.034 41.118 42.059 0.156 0.000 0.908 375 L HN 0.021 nan 8.230 nan 0.000 0.438 376 T N -3.569 110.982 114.554 -0.006 0.000 2.978 376 T HA -0.092 4.170 4.350 -0.146 0.000 0.262 376 T C 1.995 176.638 174.700 -0.095 0.000 1.063 376 T CA 0.435 62.513 62.100 -0.036 0.000 1.140 376 T CB -0.048 68.805 68.868 -0.025 0.000 0.886 376 T HN 0.238 nan 8.240 nan 0.000 0.470 377 R N 0.312 120.701 120.500 -0.185 0.000 2.140 377 R HA 0.423 4.675 4.340 -0.146 0.000 0.213 377 R C 0.406 176.488 176.300 -0.364 0.000 1.059 377 R CA 0.620 56.559 56.100 -0.268 0.000 1.000 377 R CB 0.233 30.330 30.300 -0.338 0.000 0.910 377 R HN 0.405 nan 8.270 nan 0.000 0.455 378 I N 1.449 121.744 120.570 -0.459 0.000 2.867 378 I HA 0.163 4.245 4.170 -0.146 0.000 0.282 378 I C -2.003 174.081 176.117 -0.055 0.000 1.437 378 I CA -1.376 59.621 61.300 -0.506 0.000 0.918 378 I CB 2.101 39.333 38.000 -1.280 0.000 1.612 378 I HN -0.131 nan 8.210 nan 0.000 0.592 379 P HA -0.108 nan 4.420 nan 0.000 0.220 379 P C 0.207 177.616 177.300 0.181 0.000 1.148 379 P CA 1.366 64.552 63.100 0.143 0.000 0.803 379 P CB 0.453 32.186 31.700 0.056 0.000 0.782 380 D N -0.146 120.364 120.400 0.183 0.000 2.481 380 D HA 0.382 4.934 4.640 -0.146 0.000 0.246 380 D C -0.965 175.500 176.300 0.276 0.000 1.109 380 D CA -0.767 53.293 54.000 0.100 0.000 0.845 380 D CB 0.718 41.565 40.800 0.077 0.000 1.160 380 D HN -0.073 nan 8.370 nan 0.000 0.534 381 F N 0.281 120.312 119.950 0.135 0.000 2.668 381 F HA 0.780 5.424 4.527 0.196 0.000 0.309 381 F C -1.045 174.834 175.800 0.133 0.000 1.117 381 F CA -0.884 57.253 58.000 0.227 0.000 0.951 381 F CB 1.197 40.382 39.000 0.309 0.000 1.323 381 F HN 0.037 nan 8.300 nan 0.000 0.451 382 S N 1.372 117.250 115.700 0.297 0.000 2.651 382 S HA 0.630 5.012 4.470 -0.146 0.000 0.279 382 S C -0.978 173.733 174.600 0.184 0.000 1.148 382 S CA -0.855 57.417 58.200 0.121 0.000 0.837 382 S CB 1.785 65.023 63.200 0.063 0.000 1.138 382 S HN 0.610 nan 8.310 nan 0.000 0.478 383 I N 1.917 122.542 120.570 0.092 0.000 2.752 383 I HA 0.159 4.241 4.170 -0.146 0.000 0.287 383 I C 1.033 177.195 176.117 0.076 0.000 1.188 383 I CA -0.224 61.125 61.300 0.082 0.000 1.427 383 I CB -0.202 37.819 38.000 0.035 0.000 1.365 383 I HN 0.832 nan 8.210 nan 0.000 0.585 384 A N 8.422 131.286 122.820 0.073 0.000 2.524 384 A HA 0.302 4.534 4.320 -0.146 0.000 0.250 384 A C -2.061 175.541 177.584 0.029 0.000 1.078 384 A CA -0.858 51.208 52.037 0.048 0.000 0.761 384 A CB -0.898 18.125 19.000 0.039 0.000 1.012 384 A HN 0.514 nan 8.150 nan 0.000 0.500 385 P HA 0.149 nan 4.420 nan 0.000 0.261 385 P C 1.223 178.529 177.300 0.010 0.000 1.165 385 P CA 1.999 65.106 63.100 0.012 0.000 0.759 385 P CB 0.452 32.156 31.700 0.006 0.000 0.772 386 G N 2.145 110.950 108.800 0.009 0.000 2.320 386 G HA2 -0.260 3.612 3.960 -0.146 0.000 0.242 386 G HA3 -0.260 3.612 3.960 -0.146 0.000 0.242 386 G C 0.486 175.391 174.900 0.010 0.000 1.033 386 G CA 0.021 45.126 45.100 0.008 0.000 0.620 386 G HN 0.874 nan 8.290 nan 0.000 0.517 387 A N 0.948 123.776 122.820 0.014 0.000 2.520 387 A HA 0.539 4.771 4.320 -0.146 0.000 0.245 387 A C 0.516 178.108 177.584 0.013 0.000 1.072 387 A CA 0.691 52.738 52.037 0.017 0.000 0.761 387 A CB 0.115 19.130 19.000 0.026 0.000 1.004 387 A HN 0.564 nan 8.150 nan 0.000 0.499 388 Q N 2.246 122.052 119.800 0.011 0.000 2.325 388 Q HA 0.387 4.639 4.340 -0.146 0.000 0.262 388 Q C -0.712 175.290 176.000 0.004 0.000 0.968 388 Q CA -0.753 55.052 55.803 0.003 0.000 0.877 388 Q CB 1.773 30.511 28.738 -0.000 0.000 1.253 388 Q HN 0.605 nan 8.270 nan 0.000 0.448 389 I N 2.914 123.482 120.570 -0.003 0.000 2.441 389 I HA 0.096 4.178 4.170 -0.146 0.000 0.287 389 I C 0.269 176.366 176.117 -0.034 0.000 1.049 389 I CA -0.102 61.202 61.300 0.006 0.000 1.381 389 I CB 0.703 38.722 38.000 0.032 0.000 1.409 389 I HN 0.453 nan 8.210 nan 0.000 0.523 390 Q N 6.003 125.817 119.800 0.024 0.000 2.322 390 Q HA 0.436 4.688 4.340 -0.146 0.000 0.265 390 Q C -0.537 175.572 176.000 0.182 0.000 0.985 390 Q CA -0.462 55.363 55.803 0.035 0.000 0.849 390 Q CB 2.012 30.781 28.738 0.051 0.000 1.274 390 Q HN 0.586 nan 8.270 nan 0.000 0.449 391 H N 0.717 119.850 119.070 0.106 0.000 2.517 391 H HA 0.519 4.984 4.556 -0.152 0.000 0.346 391 H C -0.071 175.340 175.328 0.138 0.000 1.222 391 H CA -0.809 55.329 56.048 0.150 0.000 1.314 391 H CB 1.563 31.488 29.762 0.272 0.000 1.609 391 H HN 0.421 nan 8.280 nan 0.000 0.571 392 K N -0.299 120.278 120.400 0.295 0.000 2.482 392 K HA 0.607 4.839 4.320 -0.146 0.000 0.257 392 K C -1.330 175.431 176.600 0.268 0.000 0.969 392 K CA -1.051 55.371 56.287 0.224 0.000 0.842 392 K CB 2.407 34.996 32.500 0.149 0.000 1.359 392 K HN 0.384 nan 8.250 nan 0.000 0.441 393 S N -0.338 115.523 115.700 0.267 0.000 2.557 393 S HA 0.843 5.225 4.470 -0.146 0.000 0.291 393 S C -0.719 174.061 174.600 0.299 0.000 1.116 393 S CA 0.156 58.562 58.200 0.343 0.000 0.992 393 S CB 1.350 64.781 63.200 0.385 0.000 1.028 393 S HN 1.006 nan 8.310 nan 0.000 0.484 394 G N 3.181 112.139 108.800 0.263 0.000 2.562 394 G HA2 0.275 4.147 3.960 -0.146 0.000 0.190 394 G HA3 0.275 4.147 3.960 -0.146 0.000 0.190 394 G C 0.363 175.306 174.900 0.071 0.000 1.196 394 G CA -0.286 44.898 45.100 0.140 0.000 0.986 394 G HN 0.598 nan 8.290 nan 0.000 0.512 395 I N 0.132 120.746 120.570 0.073 0.000 2.252 395 I HA 0.011 4.093 4.170 -0.146 0.000 0.245 395 I C 0.457 176.575 176.117 0.002 0.000 1.102 395 I CA 1.146 62.459 61.300 0.022 0.000 1.385 395 I CB -0.048 37.925 38.000 -0.044 0.000 1.064 395 I HN -0.051 nan 8.210 nan 0.000 0.414 396 V N 1.333 121.263 119.914 0.026 0.000 2.326 396 V HA 0.238 4.270 4.120 -0.146 0.000 0.281 396 V C 0.068 176.210 176.094 0.079 0.000 1.015 396 V CA -0.490 61.831 62.300 0.035 0.000 0.823 396 V CB 1.084 32.931 31.823 0.040 0.000 1.009 396 V HN 0.112 nan 8.190 nan 0.000 0.436 397 S N 2.825 118.576 115.700 0.085 0.000 2.614 397 S HA 0.850 5.232 4.470 -0.146 0.000 0.265 397 S C 0.614 175.371 174.600 0.260 0.000 1.303 397 S CA 0.295 58.604 58.200 0.182 0.000 1.000 397 S CB 1.631 64.924 63.200 0.154 0.000 0.935 397 S HN 1.134 nan 8.310 nan 0.000 0.551 398 G N -0.578 108.353 108.800 0.219 0.000 2.494 398 G HA2 0.502 4.374 3.960 -0.146 0.000 0.308 398 G HA3 0.502 4.374 3.960 -0.146 0.000 0.308 398 G C -1.950 172.736 174.900 -0.356 0.000 1.263 398 G CA -0.509 44.477 45.100 -0.190 0.000 0.840 398 G HN 0.660 nan 8.290 nan 0.000 0.479 399 V N 1.293 120.935 119.914 -0.453 0.000 2.487 399 V HA 0.348 4.380 4.120 -0.146 0.000 0.298 399 V C 0.863 176.906 176.094 -0.084 0.000 1.028 399 V CA -0.549 61.591 62.300 -0.266 0.000 0.860 399 V CB 1.534 33.110 31.823 -0.412 0.000 0.991 399 V HN 0.792 nan 8.190 nan 0.000 0.427 400 Q N 2.645 122.458 119.800 0.021 0.000 2.046 400 Q HA 0.127 4.379 4.340 -0.146 0.000 0.200 400 Q C 0.650 176.659 176.000 0.015 0.000 0.975 400 Q CA 1.595 57.412 55.803 0.024 0.000 0.836 400 Q CB 0.389 29.157 28.738 0.049 0.000 0.896 400 Q HN 0.904 nan 8.270 nan 0.000 0.428 401 A N -0.057 122.778 122.820 0.025 0.000 2.608 401 A HA 0.528 4.761 4.320 -0.146 0.000 0.292 401 A C -1.901 175.711 177.584 0.046 0.000 1.066 401 A CA -0.605 51.452 52.037 0.033 0.000 0.676 401 A CB 1.364 20.386 19.000 0.037 0.000 1.277 401 A HN 0.096 nan 8.150 nan 0.000 0.413 402 L N 2.228 123.494 121.223 0.072 0.000 2.481 402 L HA 0.495 4.747 4.340 -0.146 0.000 0.255 402 L C -2.624 174.318 176.870 0.121 0.000 1.192 402 L CA -1.766 53.125 54.840 0.085 0.000 0.924 402 L CB 1.590 43.701 42.059 0.087 0.000 1.179 402 L HN 0.408 nan 8.230 nan 0.000 0.491 403 P HA 0.233 nan 4.420 nan 0.000 0.281 403 P C -0.832 176.551 177.300 0.137 0.000 1.286 403 P CA 0.140 63.305 63.100 0.108 0.000 0.772 403 P CB 0.740 32.480 31.700 0.067 0.000 0.862 404 L N 4.103 125.453 121.223 0.213 0.000 2.330 404 L HA 0.742 4.994 4.340 -0.146 0.000 0.271 404 L C 0.506 177.547 176.870 0.285 0.000 1.013 404 L CA -1.183 53.846 54.840 0.315 0.000 0.816 404 L CB 2.126 44.455 42.059 0.449 0.000 1.287 404 L HN 0.202 nan 8.230 nan 0.000 0.435 405 V N -1.141 118.969 119.914 0.327 0.000 3.049 405 V HA 0.774 4.806 4.120 -0.146 0.000 0.309 405 V C -1.663 174.658 176.094 0.379 0.000 1.148 405 V CA -0.605 61.751 62.300 0.093 0.000 0.990 405 V CB 1.758 33.576 31.823 -0.009 0.000 1.039 405 V HN 0.983 nan 8.190 nan 0.000 0.430 406 W N 0.757 122.133 121.300 0.126 0.000 3.005 406 W HA 0.782 5.291 4.660 -0.252 0.000 0.343 406 W C -1.641 174.918 176.519 0.065 0.000 1.243 406 W CA -0.648 56.769 57.345 0.121 0.000 1.186 406 W CB 0.963 30.518 29.460 0.158 0.000 1.453 406 W HN 0.683 nan 8.180 nan 0.000 0.575 407 D N 1.640 122.205 120.400 0.275 0.000 2.359 407 D HA 0.361 4.913 4.640 -0.146 0.000 0.230 407 D C -1.497 174.948 176.300 0.241 0.000 1.118 407 D CA -2.549 51.539 54.000 0.148 0.000 0.844 407 D CB 1.905 42.769 40.800 0.105 0.000 1.059 407 D HN 0.017 nan 8.370 nan 0.000 0.493 408 P HA -0.124 nan 4.420 nan 0.000 0.217 408 P C 0.952 178.330 177.300 0.131 0.000 1.148 408 P CA 1.236 64.463 63.100 0.212 0.000 0.828 408 P CB 0.196 31.959 31.700 0.104 0.000 0.783 409 A N -0.450 122.423 122.820 0.088 0.000 2.019 409 A HA -0.133 4.099 4.320 -0.146 0.000 0.219 409 A C 1.922 179.542 177.584 0.060 0.000 1.164 409 A CA 2.009 54.081 52.037 0.059 0.000 0.644 409 A CB -1.771 17.254 19.000 0.042 0.000 0.805 409 A HN 0.349 nan 8.150 nan 0.000 0.449 410 T N -1.602 113.003 114.554 0.085 0.000 3.317 410 T HA 0.239 4.501 4.350 -0.146 0.000 0.250 410 T C 0.539 175.268 174.700 0.048 0.000 1.106 410 T CA 0.588 62.730 62.100 0.070 0.000 0.986 410 T CB -1.087 67.833 68.868 0.087 0.000 1.010 410 T HN 0.559 nan 8.240 nan 0.000 0.560 411 T N -1.571 113.005 114.554 0.037 0.000 2.924 411 T HA 0.575 4.837 4.350 -0.146 0.000 0.291 411 T C -1.044 173.636 174.700 -0.034 0.000 1.045 411 T CA -1.045 61.041 62.100 -0.023 0.000 1.015 411 T CB 2.384 71.229 68.868 -0.039 0.000 1.103 411 T HN 0.128 nan 8.240 nan 0.000 0.496 412 K N 1.274 121.631 120.400 -0.071 0.000 2.307 412 K HA 0.633 4.865 4.320 -0.146 0.000 0.263 412 K C -0.259 176.301 176.600 -0.066 0.000 0.973 412 K CA -0.839 55.415 56.287 -0.055 0.000 0.846 412 K CB 1.325 33.794 32.500 -0.052 0.000 1.100 412 K HN 0.901 nan 8.250 nan 0.000 0.438 413 A N 3.719 126.514 122.820 -0.042 0.000 2.491 413 A HA 0.375 4.608 4.320 -0.146 0.000 0.261 413 A C -0.316 177.246 177.584 -0.036 0.000 1.101 413 A CA -0.177 51.837 52.037 -0.039 0.000 0.772 413 A CB 0.119 19.106 19.000 -0.021 0.000 1.043 413 A HN 0.458 nan 8.150 nan 0.000 0.501 414 V N 0.000 119.888 119.914 -0.043 0.000 2.409 414 V HA 0.000 4.032 4.120 -0.146 0.000 0.244 414 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 414 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556