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 1xdl_1_X DATA FIRST_RESID 5 DATA SEQUENCE PALTQEQKKE LSEIAQSIVA NGKGILAADE SVGTMGNRLQ RIKVENTEEN DATA SEQUENCE RRQFREILFS VDSSINQSIG GVILFHETLY QKDSQGKLFR NILKEKGIVV DATA SEQUENCE GIKLDQXXXX LAGTNKETTI QGLDGLSERC AQYKKDGVDF GKWRPVLRIA DATA SEQUENCE DQCPSSLAIQ ENANALARYA SICQQNGLVP IVEPEVIPDG DHDLEHCQYV DATA SEQUENCE TEKVLAAVYK ALNDHHVYLE GTLLKPNMVT AXXXXXXXYT PEQVAMATVT DATA SEQUENCE ALHRTVPAAV PGICFLSGGM SEEDATLNLN AINLCPLPKP WKLSFSYGRA DATA SEQUENCE LQASALAAWG GKAANKEATQ EAFMKRAMAN CQAAKGQYVH 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.303 177.300 0.004 0.000 1.155 5 P CA 0.000 63.191 63.100 0.151 0.000 0.800 5 P CB 0.000 31.767 31.700 0.111 0.000 0.726 6 A N -0.012 122.730 122.820 -0.130 0.000 1.988 6 A HA 0.506 4.829 4.320 0.006 0.000 0.198 6 A C 0.700 178.209 177.584 -0.125 0.000 1.507 6 A CA 0.566 52.526 52.037 -0.128 0.000 0.901 6 A CB -0.070 18.831 19.000 -0.165 0.000 1.007 6 A HN 0.398 nan 8.150 nan 0.000 0.502 7 L N -0.967 120.155 121.223 -0.170 0.000 2.343 7 L HA 0.633 4.976 4.340 0.006 0.000 0.264 7 L C 0.270 177.064 176.870 -0.127 0.000 1.050 7 L CA -0.586 54.161 54.840 -0.155 0.000 0.956 7 L CB 1.425 43.348 42.059 -0.226 0.000 1.576 7 L HN 0.257 nan 8.230 nan 0.000 0.521 8 T N -4.079 110.397 114.554 -0.130 0.000 2.916 8 T HA 0.271 4.624 4.350 0.006 0.000 0.292 8 T C 0.421 175.045 174.700 -0.126 0.000 1.055 8 T CA -0.809 61.232 62.100 -0.099 0.000 1.009 8 T CB 1.883 70.709 68.868 -0.070 0.000 1.118 8 T HN 0.446 nan 8.240 nan 0.000 0.497 9 Q N 0.914 120.659 119.800 -0.092 0.000 2.118 9 Q HA -0.243 4.100 4.340 0.006 0.000 0.211 9 Q C 1.860 177.800 176.000 -0.100 0.000 0.998 9 Q CA 2.254 58.004 55.803 -0.090 0.000 0.872 9 Q CB -0.429 28.281 28.738 -0.046 0.000 0.925 9 Q HN 0.928 nan 8.270 nan 0.000 0.414 10 E N 0.470 120.624 120.200 -0.076 0.000 2.038 10 E HA -0.219 4.135 4.350 0.006 0.000 0.195 10 E C 2.130 178.679 176.600 -0.086 0.000 1.000 10 E CA 1.152 57.514 56.400 -0.064 0.000 0.803 10 E CB 0.049 29.721 29.700 -0.046 0.000 0.750 10 E HN 0.417 nan 8.360 nan 0.000 0.448 11 Q N 0.193 119.928 119.800 -0.109 0.000 2.152 11 Q HA -0.225 4.118 4.340 0.006 0.000 0.206 11 Q C 2.133 178.021 176.000 -0.186 0.000 0.985 11 Q CA 1.603 57.331 55.803 -0.125 0.000 0.863 11 Q CB -0.040 28.616 28.738 -0.135 0.000 0.904 11 Q HN 0.165 nan 8.270 nan 0.000 0.422 12 K N 0.715 120.928 120.400 -0.311 0.000 1.984 12 K HA -0.156 4.167 4.320 0.006 0.000 0.209 12 K C 2.075 178.587 176.600 -0.146 0.000 1.046 12 K CA 1.103 57.078 56.287 -0.521 0.000 0.934 12 K CB -0.179 31.818 32.500 -0.838 0.000 0.717 12 K HN 0.043 nan 8.250 nan 0.000 0.438 13 K N 1.594 121.943 120.400 -0.084 0.000 2.097 13 K HA -0.317 4.006 4.320 0.006 0.000 0.214 13 K C 2.108 178.717 176.600 0.015 0.000 1.052 13 K CA 2.212 58.496 56.287 -0.005 0.000 0.932 13 K CB -0.083 32.409 32.500 -0.014 0.000 0.716 13 K HN 0.209 nan 8.250 nan 0.000 0.455 14 E N 0.406 120.602 120.200 -0.007 0.000 2.028 14 E HA -0.190 4.163 4.350 0.006 0.000 0.191 14 E C 2.225 178.849 176.600 0.039 0.000 0.988 14 E CA 1.269 57.675 56.400 0.011 0.000 0.799 14 E CB -0.114 29.585 29.700 -0.002 0.000 0.755 14 E HN 0.376 nan 8.360 nan 0.000 0.447 15 L N 1.052 122.303 121.223 0.047 0.000 2.012 15 L HA -0.221 4.123 4.340 0.006 0.000 0.210 15 L C 2.915 179.868 176.870 0.138 0.000 1.073 15 L CA 1.665 56.567 54.840 0.104 0.000 0.748 15 L CB -0.711 41.439 42.059 0.152 0.000 0.891 15 L HN 0.288 nan 8.230 nan 0.000 0.431 16 S N -0.879 114.937 115.700 0.194 0.000 2.368 16 S HA -0.223 4.250 4.470 0.006 0.000 0.224 16 S C 1.805 176.447 174.600 0.070 0.000 1.029 16 S CA 1.072 59.362 58.200 0.150 0.000 0.988 16 S CB -0.452 62.868 63.200 0.200 0.000 0.838 16 S HN 0.398 nan 8.310 nan 0.000 0.462 17 E N 0.926 121.162 120.200 0.060 0.000 2.130 17 E HA -0.140 4.214 4.350 0.006 0.000 0.196 17 E C 1.925 178.537 176.600 0.020 0.000 0.998 17 E CA 1.660 58.079 56.400 0.033 0.000 0.806 17 E CB -0.299 29.418 29.700 0.028 0.000 0.738 17 E HN 0.672 nan 8.360 nan 0.000 0.459 18 I N 0.065 120.652 120.570 0.028 0.000 2.277 18 I HA -0.149 4.024 4.170 0.006 0.000 0.243 18 I C 2.553 178.655 176.117 -0.026 0.000 1.094 18 I CA 0.643 61.953 61.300 0.016 0.000 1.393 18 I CB -0.346 37.685 38.000 0.051 0.000 1.078 18 I HN 0.063 nan 8.210 nan 0.000 0.417 19 A N 0.717 123.528 122.820 -0.015 0.000 1.883 19 A HA -0.281 4.043 4.320 0.006 0.000 0.217 19 A C 2.284 179.826 177.584 -0.070 0.000 1.186 19 A CA 1.880 53.884 52.037 -0.054 0.000 0.624 19 A CB -0.717 18.271 19.000 -0.021 0.000 0.822 19 A HN 0.473 nan 8.150 nan 0.000 0.444 20 Q N -0.280 119.498 119.800 -0.036 0.000 2.049 20 Q HA -0.117 4.226 4.340 0.006 0.000 0.198 20 Q C 2.378 178.349 176.000 -0.048 0.000 0.971 20 Q CA 1.707 57.489 55.803 -0.034 0.000 0.833 20 Q CB -0.277 28.454 28.738 -0.011 0.000 0.896 20 Q HN 0.833 nan 8.270 nan 0.000 0.434 21 S N 0.236 115.911 115.700 -0.041 0.000 2.493 21 S HA -0.095 4.379 4.470 0.006 0.000 0.243 21 S C 1.689 176.245 174.600 -0.074 0.000 0.991 21 S CA 0.713 58.888 58.200 -0.042 0.000 0.957 21 S CB -0.349 62.838 63.200 -0.022 0.000 0.756 21 S HN 0.309 nan 8.310 nan 0.000 0.521 22 I N 1.037 121.535 120.570 -0.121 0.000 2.852 22 I HA 0.018 4.192 4.170 0.006 0.000 0.264 22 I C 1.742 177.746 176.117 -0.189 0.000 1.179 22 I CA 0.762 61.947 61.300 -0.191 0.000 1.480 22 I CB 0.197 38.000 38.000 -0.328 0.000 1.111 22 I HN 0.389 nan 8.210 nan 0.000 0.441 23 V N -2.958 116.868 119.914 -0.146 0.000 3.477 23 V HA 0.436 4.559 4.120 0.006 0.000 0.297 23 V C 2.240 178.291 176.094 -0.070 0.000 1.433 23 V CA 0.301 62.523 62.300 -0.131 0.000 1.052 23 V CB -0.198 31.554 31.823 -0.118 0.000 0.895 23 V HN 0.160 nan 8.190 nan 0.000 0.438 24 A N 2.702 125.489 122.820 -0.056 0.000 1.913 24 A HA -0.336 3.988 4.320 0.006 0.000 0.236 24 A C 1.163 178.738 177.584 -0.015 0.000 1.760 24 A CA 2.990 55.009 52.037 -0.029 0.000 0.740 24 A CB -1.187 17.798 19.000 -0.026 0.000 0.847 24 A HN 0.857 nan 8.150 nan 0.000 0.508 25 N N -2.132 116.560 118.700 -0.012 0.000 2.790 25 N HA 0.472 5.215 4.740 0.006 0.000 0.256 25 N C 0.368 175.888 175.510 0.017 0.000 1.409 25 N CA 0.333 53.386 53.050 0.004 0.000 0.799 25 N CB 1.162 39.653 38.487 0.007 0.000 1.170 25 N HN 0.789 nan 8.380 nan 0.000 0.507 26 G N 0.726 109.541 108.800 0.024 0.000 2.212 26 G HA2 -0.383 3.581 3.960 0.006 0.000 0.267 26 G HA3 -0.383 3.581 3.960 0.006 0.000 0.267 26 G C 0.163 175.105 174.900 0.070 0.000 1.002 26 G CA 0.471 45.606 45.100 0.059 0.000 0.729 26 G HN 0.446 nan 8.290 nan 0.000 0.517 27 K N -0.016 120.381 120.400 -0.006 0.000 2.154 27 K HA 0.553 4.876 4.320 0.006 0.000 0.264 27 K C 1.011 177.441 176.600 -0.284 0.000 1.008 27 K CA 0.357 56.614 56.287 -0.051 0.000 0.937 27 K CB 0.852 33.315 32.500 -0.063 0.000 1.002 27 K HN 0.278 nan 8.250 nan 0.000 0.469 28 G N 1.320 109.772 108.800 -0.581 0.000 3.140 28 G HA2 0.607 4.571 3.960 0.006 0.000 0.271 28 G HA3 0.607 4.571 3.960 0.006 0.000 0.271 28 G C -1.062 173.350 174.900 -0.813 0.000 1.370 28 G CA -0.763 43.431 45.100 -1.510 0.000 1.014 28 G HN 0.479 nan 8.290 nan 0.000 0.541 29 I N 0.183 120.300 120.570 -0.755 0.000 2.474 29 I HA 0.365 4.538 4.170 0.006 0.000 0.294 29 I C -1.000 175.118 176.117 0.002 0.000 1.005 29 I CA -0.696 60.451 61.300 -0.255 0.000 1.113 29 I CB 2.095 39.966 38.000 -0.216 0.000 1.289 29 I HN 0.256 nan 8.210 nan 0.000 0.436 30 L N 6.295 127.594 121.223 0.127 0.000 2.309 30 L HA 0.664 5.008 4.340 0.006 0.000 0.282 30 L C -0.012 176.973 176.870 0.193 0.000 1.036 30 L CA -0.083 54.891 54.840 0.222 0.000 0.806 30 L CB 1.512 43.737 42.059 0.276 0.000 1.220 30 L HN 0.656 nan 8.230 nan 0.000 0.429 31 A N 4.811 127.743 122.820 0.187 0.000 2.650 31 A HA 0.665 4.989 4.320 0.006 0.000 0.320 31 A C 0.387 178.023 177.584 0.087 0.000 1.466 31 A CA 0.143 52.263 52.037 0.138 0.000 1.099 31 A CB -0.295 18.786 19.000 0.136 0.000 1.136 31 A HN 1.014 nan 8.150 nan 0.000 0.532 32 A N 2.714 125.587 122.820 0.088 0.000 3.106 32 A HA 0.480 4.804 4.320 0.006 0.000 0.306 32 A C 0.281 177.918 177.584 0.088 0.000 1.192 32 A CA 0.143 52.214 52.037 0.057 0.000 0.994 32 A CB -0.421 18.676 19.000 0.163 0.000 1.107 32 A HN 0.744 nan 8.150 nan 0.000 0.585 33 D N -1.732 118.703 120.400 0.059 0.000 2.513 33 D HA 0.183 4.826 4.640 0.006 0.000 0.222 33 D C -0.236 175.989 176.300 -0.126 0.000 1.210 33 D CA -0.242 53.790 54.000 0.053 0.000 0.825 33 D CB -0.183 40.642 40.800 0.041 0.000 1.037 33 D HN 0.250 nan 8.370 nan 0.000 0.506 34 E N 1.071 121.211 120.200 -0.101 0.000 2.652 34 E HA 0.063 4.416 4.350 0.006 0.000 0.255 34 E C 0.271 176.612 176.600 -0.431 0.000 0.952 34 E CA 0.093 56.389 56.400 -0.174 0.000 0.947 34 E CB 0.548 30.217 29.700 -0.052 0.000 0.912 34 E HN 0.167 nan 8.360 nan 0.000 0.489 35 S N 2.203 117.587 115.700 -0.527 0.000 2.572 35 S HA -0.045 4.428 4.470 0.006 0.000 0.267 35 S C 1.467 175.839 174.600 -0.380 0.000 1.361 35 S CA -0.426 57.318 58.200 -0.759 0.000 1.009 35 S CB 0.552 63.511 63.200 -0.402 0.000 0.888 35 S HN 0.382 nan 8.310 nan 0.000 0.553 36 V N 3.759 123.571 119.914 -0.171 0.000 2.332 36 V HA -0.092 4.032 4.120 0.006 0.000 0.248 36 V C 2.510 178.623 176.094 0.032 0.000 1.055 36 V CA 2.297 64.654 62.300 0.095 0.000 1.038 36 V CB -1.737 30.210 31.823 0.207 0.000 0.651 36 V HN 0.972 nan 8.190 nan 0.000 0.450 37 G N -0.573 108.220 108.800 -0.011 0.000 2.425 37 G HA2 -0.177 3.786 3.960 0.006 0.000 0.213 37 G HA3 -0.177 3.786 3.960 0.006 0.000 0.213 37 G C 1.613 176.501 174.900 -0.021 0.000 1.201 37 G CA 1.254 46.349 45.100 -0.008 0.000 0.799 37 G HN 0.417 nan 8.290 nan 0.000 0.534 38 T N 1.383 115.903 114.554 -0.057 0.000 2.531 38 T HA -0.346 4.007 4.350 0.006 0.000 0.261 38 T C 2.288 176.977 174.700 -0.017 0.000 1.141 38 T CA 2.183 64.251 62.100 -0.053 0.000 1.176 38 T CB -0.384 68.424 68.868 -0.100 0.000 0.863 38 T HN 0.156 nan 8.240 nan 0.000 0.424 39 M N 1.205 120.798 119.600 -0.012 0.000 2.146 39 M HA -0.119 4.365 4.480 0.006 0.000 0.256 39 M C 2.142 178.477 176.300 0.060 0.000 1.075 39 M CA 1.971 57.299 55.300 0.047 0.000 1.082 39 M CB -0.992 31.653 32.600 0.074 0.000 1.355 39 M HN 0.345 nan 8.290 nan 0.000 0.402 40 G N -0.728 108.097 108.800 0.041 0.000 2.394 40 G HA2 -0.211 3.752 3.960 0.006 0.000 0.215 40 G HA3 -0.211 3.752 3.960 0.006 0.000 0.215 40 G C 1.388 176.299 174.900 0.019 0.000 1.165 40 G CA 0.811 45.933 45.100 0.037 0.000 0.784 40 G HN 0.506 nan 8.290 nan 0.000 0.535 41 N N 0.896 119.601 118.700 0.008 0.000 2.061 41 N HA -0.105 4.638 4.740 0.006 0.000 0.193 41 N C 2.322 177.833 175.510 0.002 0.000 1.030 41 N CA 0.883 53.933 53.050 -0.000 0.000 0.856 41 N CB -0.314 38.170 38.487 -0.006 0.000 1.023 41 N HN 0.170 nan 8.380 nan 0.000 0.424 42 R N 1.186 121.694 120.500 0.013 0.000 2.088 42 R HA -0.019 4.324 4.340 0.006 0.000 0.232 42 R C 2.434 178.734 176.300 -0.000 0.000 1.136 42 R CA 0.778 56.888 56.100 0.016 0.000 0.926 42 R CB -1.272 29.058 30.300 0.050 0.000 0.837 42 R HN 0.308 nan 8.270 nan 0.000 0.429 43 L N 1.509 122.742 121.223 0.017 0.000 2.349 43 L HA -0.200 4.143 4.340 0.006 0.000 0.220 43 L C 2.608 179.460 176.870 -0.030 0.000 1.130 43 L CA 0.924 55.763 54.840 -0.001 0.000 0.791 43 L CB -0.455 41.634 42.059 0.050 0.000 0.918 43 L HN 0.188 nan 8.230 nan 0.000 0.444 44 Q N 0.980 120.769 119.800 -0.018 0.000 2.119 44 Q HA -0.177 4.166 4.340 0.006 0.000 0.201 44 Q C 2.178 178.155 176.000 -0.038 0.000 0.972 44 Q CA 1.613 57.401 55.803 -0.026 0.000 0.847 44 Q CB -0.028 28.701 28.738 -0.015 0.000 0.903 44 Q HN 0.388 nan 8.270 nan 0.000 0.433 45 R N 0.194 120.671 120.500 -0.037 0.000 2.073 45 R HA -0.052 4.292 4.340 0.006 0.000 0.234 45 R C 1.949 178.213 176.300 -0.059 0.000 1.134 45 R CA 1.685 57.760 56.100 -0.041 0.000 0.952 45 R CB -0.774 29.506 30.300 -0.034 0.000 0.850 45 R HN 0.423 nan 8.270 nan 0.000 0.433 46 I N 0.860 121.382 120.570 -0.081 0.000 3.609 46 I HA 0.065 4.239 4.170 0.006 0.000 0.305 46 I C -0.456 175.586 176.117 -0.125 0.000 1.239 46 I CA 0.102 61.333 61.300 -0.115 0.000 1.191 46 I CB -0.756 37.145 38.000 -0.166 0.000 1.020 46 I HN 0.023 nan 8.210 nan 0.000 0.471 47 K N 0.806 121.152 120.400 -0.089 0.000 3.356 47 K HA -0.145 4.178 4.320 0.006 0.000 0.270 47 K C -0.521 176.020 176.600 -0.099 0.000 0.901 47 K CA 0.142 56.382 56.287 -0.079 0.000 0.688 47 K CB -1.273 31.183 32.500 -0.072 0.000 1.460 47 K HN 0.349 nan 8.250 nan 0.000 0.458 48 V N 1.373 121.226 119.914 -0.101 0.000 2.581 48 V HA 0.139 4.263 4.120 0.006 0.000 0.303 48 V C 0.643 176.706 176.094 -0.052 0.000 1.041 48 V CA -0.846 61.387 62.300 -0.112 0.000 0.907 48 V CB 1.841 33.563 31.823 -0.167 0.000 0.994 48 V HN 0.173 nan 8.190 nan 0.000 0.442 49 E N 3.163 123.339 120.200 -0.040 0.000 2.384 49 E HA 0.047 4.400 4.350 0.006 0.000 0.266 49 E C -0.126 176.488 176.600 0.024 0.000 1.012 49 E CA -0.164 56.231 56.400 -0.007 0.000 0.901 49 E CB 0.528 30.225 29.700 -0.004 0.000 0.967 49 E HN 0.566 nan 8.360 nan 0.000 0.435 50 N N 2.413 121.133 118.700 0.033 0.000 2.420 50 N HA 0.051 4.795 4.740 0.006 0.000 0.262 50 N C -1.210 174.341 175.510 0.069 0.000 1.144 50 N CA 0.360 53.445 53.050 0.058 0.000 0.952 50 N CB 0.528 39.045 38.487 0.051 0.000 1.081 50 N HN 0.209 nan 8.380 nan 0.000 0.480 51 T N 1.981 116.592 114.554 0.095 0.000 2.889 51 T HA 0.103 4.457 4.350 0.006 0.000 0.315 51 T C 0.972 175.745 174.700 0.121 0.000 1.291 51 T CA -0.670 61.487 62.100 0.095 0.000 1.028 51 T CB 1.867 70.787 68.868 0.086 0.000 1.235 51 T HN 0.517 nan 8.240 nan 0.000 0.491 52 E N 0.600 120.867 120.200 0.110 0.000 2.153 52 E HA -0.210 4.143 4.350 0.006 0.000 0.194 52 E C 1.538 178.218 176.600 0.133 0.000 0.988 52 E CA 1.438 57.912 56.400 0.124 0.000 0.811 52 E CB 0.188 29.949 29.700 0.102 0.000 0.746 52 E HN 0.552 nan 8.360 nan 0.000 0.466 53 E N 1.196 121.469 120.200 0.122 0.000 2.015 53 E HA -0.164 4.190 4.350 0.006 0.000 0.191 53 E C 1.784 178.493 176.600 0.181 0.000 0.991 53 E CA 1.609 58.088 56.400 0.132 0.000 0.802 53 E CB -0.340 29.426 29.700 0.110 0.000 0.759 53 E HN 0.248 nan 8.360 nan 0.000 0.447 54 N N 0.832 119.657 118.700 0.208 0.000 2.037 54 N HA -0.214 4.530 4.740 0.006 0.000 0.196 54 N C 1.920 177.627 175.510 0.328 0.000 1.034 54 N CA 1.606 54.856 53.050 0.333 0.000 0.861 54 N CB -0.459 38.197 38.487 0.282 0.000 1.039 54 N HN 0.194 nan 8.380 nan 0.000 0.427 55 R N 0.848 121.492 120.500 0.240 0.000 2.115 55 R HA -0.116 4.227 4.340 0.006 0.000 0.239 55 R C 2.392 178.760 176.300 0.113 0.000 1.133 55 R CA 1.323 57.539 56.100 0.193 0.000 0.935 55 R CB -0.442 29.967 30.300 0.181 0.000 0.853 55 R HN 0.292 nan 8.270 nan 0.000 0.433 56 R N 1.058 121.653 120.500 0.159 0.000 2.113 56 R HA -0.249 4.095 4.340 0.006 0.000 0.244 56 R C 2.330 178.716 176.300 0.143 0.000 1.142 56 R CA 2.090 58.321 56.100 0.219 0.000 0.953 56 R CB -0.133 30.297 30.300 0.216 0.000 0.860 56 R HN 0.396 nan 8.270 nan 0.000 0.438 57 Q N -0.739 119.112 119.800 0.085 0.000 1.993 57 Q HA -0.205 4.138 4.340 0.006 0.000 0.202 57 Q C 2.010 177.797 176.000 -0.356 0.000 0.984 57 Q CA 1.752 57.541 55.803 -0.023 0.000 0.837 57 Q CB -0.368 28.449 28.738 0.132 0.000 0.902 57 Q HN 0.295 nan 8.270 nan 0.000 0.423 58 F N 1.850 121.293 119.950 -0.845 0.000 2.063 58 F HA -0.280 4.250 4.527 0.006 0.000 0.298 58 F C 2.069 177.377 175.800 -0.820 0.000 1.105 58 F CA 1.858 59.136 58.000 -1.203 0.000 1.215 58 F CB -0.384 38.047 39.000 -0.949 0.000 0.972 58 F HN -0.071 nan 8.300 nan 0.000 0.483 59 R N -0.045 119.920 120.500 -0.892 0.000 2.120 59 R HA -0.188 4.155 4.340 0.006 0.000 0.234 59 R C 2.318 177.745 176.300 -1.455 0.000 1.123 59 R CA 1.517 56.786 56.100 -1.386 0.000 0.975 59 R CB -0.561 29.061 30.300 -1.129 0.000 0.866 59 R HN 0.535 nan 8.270 nan 0.000 0.446 60 E N 1.000 120.794 120.200 -0.677 0.000 2.106 60 E HA -0.170 4.184 4.350 0.006 0.000 0.192 60 E C 1.756 178.207 176.600 -0.248 0.000 0.984 60 E CA 0.850 57.141 56.400 -0.182 0.000 0.806 60 E CB 0.038 29.894 29.700 0.261 0.000 0.750 60 E HN 0.276 nan 8.360 nan 0.000 0.458 61 I N 0.973 121.315 120.570 -0.380 0.000 2.045 61 I HA -0.348 3.825 4.170 0.006 0.000 0.233 61 I C 2.520 178.407 176.117 -0.384 0.000 1.048 61 I CA 1.186 62.298 61.300 -0.313 0.000 1.313 61 I CB -0.491 37.284 38.000 -0.376 0.000 1.043 61 I HN 0.187 nan 8.210 nan 0.000 0.393 62 L N 0.024 120.838 121.223 -0.682 0.000 2.054 62 L HA -0.313 4.031 4.340 0.006 0.000 0.220 62 L C 2.554 179.152 176.870 -0.453 0.000 1.081 62 L CA 1.886 56.206 54.840 -0.866 0.000 0.780 62 L CB -0.861 40.397 42.059 -1.336 0.000 0.893 62 L HN 0.248 nan 8.230 nan 0.000 0.438 63 F N -0.487 119.194 119.950 -0.447 0.000 2.325 63 F HA -0.146 4.385 4.527 0.006 0.000 0.299 63 F C 2.788 178.516 175.800 -0.119 0.000 1.090 63 F CA 0.552 58.380 58.000 -0.287 0.000 1.392 63 F CB -0.259 38.502 39.000 -0.399 0.000 1.053 63 F HN 0.223 nan 8.300 nan 0.000 0.521 64 S N -0.387 115.354 115.700 0.068 0.000 2.489 64 S HA -0.007 4.466 4.470 0.006 0.000 0.228 64 S C 0.757 175.394 174.600 0.063 0.000 0.995 64 S CA -0.149 58.095 58.200 0.073 0.000 0.934 64 S CB -0.830 62.400 63.200 0.050 0.000 0.771 64 S HN -0.002 nan 8.310 nan 0.000 0.522 65 V N 3.914 123.859 119.914 0.051 0.000 2.584 65 V HA -0.008 4.115 4.120 0.006 0.000 0.303 65 V C -0.225 175.944 176.094 0.125 0.000 1.035 65 V CA 0.179 62.545 62.300 0.111 0.000 1.172 65 V CB -0.400 31.545 31.823 0.203 0.000 0.896 65 V HN 0.471 nan 8.190 nan 0.000 0.486 66 D N 3.918 124.380 120.400 0.104 0.000 2.400 66 D HA 0.030 4.674 4.640 0.006 0.000 0.238 66 D C 1.415 177.763 176.300 0.080 0.000 1.157 66 D CA 0.772 54.822 54.000 0.083 0.000 0.889 66 D CB 0.567 41.406 40.800 0.065 0.000 1.199 66 D HN 0.592 nan 8.370 nan 0.000 0.436 67 S N 1.345 117.083 115.700 0.062 0.000 2.471 67 S HA -0.349 4.125 4.470 0.006 0.000 0.260 67 S C 1.758 176.388 174.600 0.050 0.000 1.116 67 S CA 2.358 60.589 58.200 0.051 0.000 1.069 67 S CB -0.509 62.714 63.200 0.038 0.000 0.897 67 S HN 0.565 nan 8.310 nan 0.000 0.471 68 S N -0.328 115.401 115.700 0.049 0.000 2.584 68 S HA -0.016 4.457 4.470 0.006 0.000 0.240 68 S C 1.504 176.128 174.600 0.042 0.000 0.975 68 S CA 0.832 59.056 58.200 0.039 0.000 0.949 68 S CB -0.530 62.689 63.200 0.032 0.000 0.761 68 S HN 0.542 nan 8.310 nan 0.000 0.536 69 I N 2.901 123.510 120.570 0.066 0.000 2.546 69 I HA 0.001 4.174 4.170 0.006 0.000 0.255 69 I C 1.953 178.107 176.117 0.062 0.000 1.163 69 I CA 0.656 62.003 61.300 0.078 0.000 1.457 69 I CB -0.705 37.394 38.000 0.166 0.000 1.092 69 I HN 0.350 nan 8.210 nan 0.000 0.434 70 N N 0.425 119.156 118.700 0.051 0.000 2.493 70 N HA -0.216 4.528 4.740 0.006 0.000 0.191 70 N C 1.114 176.640 175.510 0.026 0.000 1.041 70 N CA 0.955 54.026 53.050 0.035 0.000 0.904 70 N CB -0.006 38.496 38.487 0.026 0.000 0.948 70 N HN 0.629 nan 8.380 nan 0.000 0.446 71 Q N -1.495 118.322 119.800 0.028 0.000 2.247 71 Q HA 0.199 4.542 4.340 0.006 0.000 0.211 71 Q C 0.760 176.780 176.000 0.032 0.000 0.861 71 Q CA 0.059 55.876 55.803 0.024 0.000 0.949 71 Q CB 0.893 29.643 28.738 0.020 0.000 1.115 71 Q HN 0.151 nan 8.270 nan 0.000 0.507 72 S N -0.436 115.289 115.700 0.042 0.000 2.818 72 S HA 0.219 4.693 4.470 0.006 0.000 0.251 72 S C 0.255 174.919 174.600 0.107 0.000 1.083 72 S CA -0.113 58.135 58.200 0.079 0.000 0.871 72 S CB 1.101 64.326 63.200 0.042 0.000 0.831 72 S HN 0.081 nan 8.310 nan 0.000 0.470 73 I N 2.323 122.937 120.570 0.073 0.000 2.355 73 I HA 0.410 4.583 4.170 0.006 0.000 0.288 73 I C 1.131 177.251 176.117 0.005 0.000 0.999 73 I CA -0.103 61.228 61.300 0.052 0.000 1.163 73 I CB 0.697 38.776 38.000 0.132 0.000 1.316 73 I HN 0.269 nan 8.210 nan 0.000 0.454 74 G N 4.191 112.953 108.800 -0.064 0.000 3.088 74 G HA2 0.449 4.412 3.960 0.006 0.000 0.217 74 G HA3 0.449 4.412 3.960 0.006 0.000 0.217 74 G C 0.525 175.387 174.900 -0.063 0.000 1.159 74 G CA 0.067 45.128 45.100 -0.066 0.000 0.760 74 G HN 0.786 nan 8.290 nan 0.000 0.550 75 G N -1.085 107.687 108.800 -0.048 0.000 2.702 75 G HA2 0.461 4.425 3.960 0.006 0.000 0.296 75 G HA3 0.461 4.425 3.960 0.006 0.000 0.296 75 G C -2.040 172.940 174.900 0.134 0.000 1.463 75 G CA -0.386 44.740 45.100 0.044 0.000 0.890 75 G HN 0.368 nan 8.290 nan 0.000 0.534 76 V N 2.620 122.673 119.914 0.231 0.000 2.447 76 V HA 0.381 4.505 4.120 0.006 0.000 0.292 76 V C 0.191 176.383 176.094 0.163 0.000 1.021 76 V CA -0.588 61.818 62.300 0.176 0.000 0.850 76 V CB 1.299 33.161 31.823 0.065 0.000 1.005 76 V HN 0.712 nan 8.190 nan 0.000 0.426 77 I N 5.562 126.260 120.570 0.213 0.000 2.634 77 I HA 0.326 4.499 4.170 0.006 0.000 0.284 77 I C -0.237 175.898 176.117 0.031 0.000 1.124 77 I CA 0.194 61.538 61.300 0.075 0.000 1.417 77 I CB 0.834 38.927 38.000 0.155 0.000 1.396 77 I HN 0.400 nan 8.210 nan 0.000 0.571 78 L N 5.164 126.365 121.223 -0.038 0.000 2.327 78 L HA 0.500 4.844 4.340 0.006 0.000 0.258 78 L C -0.817 176.127 176.870 0.123 0.000 1.024 78 L CA -0.781 54.085 54.840 0.042 0.000 0.825 78 L CB 2.351 44.402 42.059 -0.013 0.000 1.386 78 L HN 0.344 nan 8.230 nan 0.000 0.417 79 F N 0.429 120.385 119.950 0.011 0.000 2.399 79 F HA 0.285 4.816 4.527 0.006 0.000 0.334 79 F C 1.514 177.387 175.800 0.123 0.000 1.097 79 F CA -0.283 57.749 58.000 0.054 0.000 1.076 79 F CB 0.668 39.710 39.000 0.069 0.000 1.162 79 F HN 0.509 nan 8.300 nan 0.000 0.495 80 H N 3.509 122.438 119.070 -0.234 0.000 2.297 80 H HA -0.264 4.295 4.556 0.006 0.000 0.289 80 H C 1.824 177.107 175.328 -0.074 0.000 1.105 80 H CA 2.709 58.685 56.048 -0.120 0.000 1.219 80 H CB -0.073 29.590 29.762 -0.165 0.000 1.351 80 H HN 0.894 nan 8.280 nan 0.000 0.481 81 E N -0.580 119.449 120.200 -0.285 0.000 2.026 81 E HA -0.199 4.155 4.350 0.006 0.000 0.206 81 E C 2.118 178.782 176.600 0.107 0.000 1.028 81 E CA 2.621 58.990 56.400 -0.052 0.000 0.845 81 E CB -0.095 29.538 29.700 -0.110 0.000 0.772 81 E HN 0.536 nan 8.360 nan 0.000 0.462 82 T N 1.743 116.386 114.554 0.149 0.000 2.653 82 T HA -0.232 4.121 4.350 0.006 0.000 0.268 82 T C 1.916 176.728 174.700 0.188 0.000 1.035 82 T CA 1.491 63.737 62.100 0.245 0.000 1.154 82 T CB -0.499 68.521 68.868 0.254 0.000 0.862 82 T HN 0.233 nan 8.240 nan 0.000 0.441 83 L N -0.293 120.935 121.223 0.009 0.000 2.450 83 L HA -0.139 4.204 4.340 0.006 0.000 0.225 83 L C 1.241 177.757 176.870 -0.591 0.000 1.145 83 L CA 1.471 56.157 54.840 -0.257 0.000 0.801 83 L CB -0.238 41.602 42.059 -0.365 0.000 0.924 83 L HN 0.325 nan 8.230 nan 0.000 0.447 84 Y N -2.073 118.207 120.300 -0.035 0.000 2.453 84 Y HA 0.247 4.800 4.550 0.006 0.000 0.247 84 Y C 1.111 176.976 175.900 -0.059 0.000 1.124 84 Y CA -0.692 57.371 58.100 -0.063 0.000 1.243 84 Y CB 0.159 38.559 38.460 -0.100 0.000 1.213 84 Y HN 0.127 nan 8.280 nan 0.000 0.523 85 Q N 1.182 121.021 119.800 0.065 0.000 2.443 85 Q HA 0.274 4.618 4.340 0.006 0.000 0.232 85 Q C -0.540 175.164 176.000 -0.493 0.000 1.026 85 Q CA 0.166 55.924 55.803 -0.074 0.000 0.924 85 Q CB 0.888 29.715 28.738 0.147 0.000 1.256 85 Q HN 0.136 nan 8.270 nan 0.000 0.519 86 K N 1.188 121.239 120.400 -0.583 0.000 2.422 86 K HA 0.172 4.495 4.320 0.006 0.000 0.251 86 K C -0.986 175.214 176.600 -0.666 0.000 0.933 86 K CA -0.808 55.076 56.287 -0.671 0.000 0.798 86 K CB 1.419 33.744 32.500 -0.292 0.000 1.238 86 K HN 0.617 nan 8.250 nan 0.000 0.428 87 D N 0.356 120.406 120.400 -0.583 0.000 2.314 87 D HA -0.021 4.622 4.640 0.006 0.000 0.252 87 D C 0.381 176.640 176.300 -0.070 0.000 1.295 87 D CA -0.231 53.677 54.000 -0.153 0.000 0.995 87 D CB 0.281 41.124 40.800 0.073 0.000 1.125 87 D HN 0.262 nan 8.370 nan 0.000 0.537 88 S N -1.068 114.638 115.700 0.011 0.000 2.595 88 S HA -0.087 4.387 4.470 0.006 0.000 0.235 88 S C 0.978 175.578 174.600 0.000 0.000 0.974 88 S CA 0.450 58.657 58.200 0.012 0.000 0.942 88 S CB -0.166 63.057 63.200 0.038 0.000 0.766 88 S HN 0.369 nan 8.310 nan 0.000 0.536 89 Q N -0.222 119.572 119.800 -0.011 0.000 2.189 89 Q HA 0.290 4.634 4.340 0.006 0.000 0.221 89 Q C 1.264 177.245 176.000 -0.031 0.000 0.848 89 Q CA 0.265 56.061 55.803 -0.011 0.000 1.007 89 Q CB 0.287 29.026 28.738 0.001 0.000 1.116 89 Q HN 0.508 nan 8.270 nan 0.000 0.481 90 G N 1.838 110.606 108.800 -0.054 0.000 2.186 90 G HA2 -0.358 3.606 3.960 0.006 0.000 0.266 90 G HA3 -0.358 3.606 3.960 0.006 0.000 0.266 90 G C 0.449 175.299 174.900 -0.084 0.000 0.982 90 G CA 1.128 46.188 45.100 -0.067 0.000 0.670 90 G HN 0.300 nan 8.290 nan 0.000 0.533 91 K N -0.029 120.319 120.400 -0.087 0.000 2.202 91 K HA 0.621 4.945 4.320 0.006 0.000 0.264 91 K C 0.438 176.945 176.600 -0.154 0.000 1.010 91 K CA -0.550 55.688 56.287 -0.081 0.000 0.940 91 K CB 0.325 32.804 32.500 -0.034 0.000 0.983 91 K HN 0.141 nan 8.250 nan 0.000 0.475 92 L N 5.776 126.928 121.223 -0.118 0.000 2.255 92 L HA 0.226 4.570 4.340 0.006 0.000 0.289 92 L C 0.383 177.220 176.870 -0.055 0.000 1.046 92 L CA -0.605 54.143 54.840 -0.152 0.000 0.816 92 L CB 0.421 42.412 42.059 -0.112 0.000 1.197 92 L HN 0.752 nan 8.230 nan 0.000 0.427 93 F N 1.776 121.686 119.950 -0.066 0.000 2.141 93 F HA -0.288 4.243 4.527 0.006 0.000 0.300 93 F C 2.476 178.124 175.800 -0.254 0.000 1.079 93 F CA 1.394 59.314 58.000 -0.134 0.000 1.264 93 F CB -0.687 38.276 39.000 -0.061 0.000 1.011 93 F HN 0.534 nan 8.300 nan 0.000 0.487 94 R N 0.302 120.785 120.500 -0.028 0.000 2.152 94 R HA -0.129 4.215 4.340 0.006 0.000 0.232 94 R C 1.752 177.989 176.300 -0.106 0.000 1.117 94 R CA 1.573 57.595 56.100 -0.129 0.000 0.981 94 R CB -0.144 30.041 30.300 -0.192 0.000 0.870 94 R HN 0.227 nan 8.270 nan 0.000 0.451 95 N N -0.356 118.302 118.700 -0.070 0.000 2.454 95 N HA 0.033 4.776 4.740 0.006 0.000 0.177 95 N C 1.674 177.160 175.510 -0.040 0.000 1.049 95 N CA 0.471 53.489 53.050 -0.053 0.000 0.887 95 N CB 0.175 38.638 38.487 -0.041 0.000 1.095 95 N HN 0.176 nan 8.380 nan 0.000 0.446 96 I N 1.553 122.110 120.570 -0.022 0.000 2.145 96 I HA -0.292 3.882 4.170 0.006 0.000 0.244 96 I C 1.863 177.954 176.117 -0.043 0.000 1.075 96 I CA 1.373 62.674 61.300 0.001 0.000 1.332 96 I CB -0.082 37.966 38.000 0.079 0.000 1.033 96 I HN 0.070 nan 8.210 nan 0.000 0.410 97 L N -0.206 120.946 121.223 -0.120 0.000 2.240 97 L HA -0.136 4.208 4.340 0.006 0.000 0.211 97 L C 2.367 179.192 176.870 -0.074 0.000 1.106 97 L CA 0.941 55.699 54.840 -0.137 0.000 0.793 97 L CB -0.437 41.460 42.059 -0.269 0.000 0.927 97 L HN 0.122 nan 8.230 nan 0.000 0.446 98 K N 0.148 120.509 120.400 -0.066 0.000 2.148 98 K HA -0.131 4.192 4.320 0.006 0.000 0.204 98 K C 1.895 178.482 176.600 -0.022 0.000 1.050 98 K CA 1.127 57.391 56.287 -0.039 0.000 0.942 98 K CB 0.075 32.552 32.500 -0.039 0.000 0.724 98 K HN 0.395 nan 8.250 nan 0.000 0.446 99 E N 0.745 120.933 120.200 -0.020 0.000 2.042 99 E HA -0.120 4.233 4.350 0.006 0.000 0.189 99 E C 1.276 177.876 176.600 -0.000 0.000 0.974 99 E CA 0.626 57.022 56.400 -0.007 0.000 0.806 99 E CB 0.066 29.764 29.700 -0.003 0.000 0.769 99 E HN 0.060 nan 8.360 nan 0.000 0.451 100 K N 1.222 121.622 120.400 -0.000 0.000 2.914 100 K HA -0.004 4.319 4.320 0.006 0.000 0.246 100 K C 0.102 176.708 176.600 0.009 0.000 0.949 100 K CA 0.384 56.677 56.287 0.011 0.000 1.136 100 K CB -0.791 31.719 32.500 0.018 0.000 0.976 100 K HN 0.228 nan 8.250 nan 0.000 0.473 101 G N 1.829 110.631 108.800 0.003 0.000 2.306 101 G HA2 -0.244 3.720 3.960 0.006 0.000 0.274 101 G HA3 -0.244 3.720 3.960 0.006 0.000 0.274 101 G C -0.321 174.582 174.900 0.005 0.000 0.890 101 G CA 0.536 45.639 45.100 0.005 0.000 1.298 101 G HN 0.466 nan 8.290 nan 0.000 0.445 102 I N -0.043 120.526 120.570 -0.003 0.000 2.644 102 I HA 0.210 4.383 4.170 0.006 0.000 0.291 102 I C 0.256 176.379 176.117 0.009 0.000 1.180 102 I CA -1.172 60.129 61.300 0.002 0.000 1.040 102 I CB 2.326 40.320 38.000 -0.009 0.000 1.255 102 I HN -0.044 nan 8.210 nan 0.000 0.422 103 V N 6.249 126.192 119.914 0.049 0.000 2.530 103 V HA 0.161 4.285 4.120 0.006 0.000 0.282 103 V C 0.256 176.469 176.094 0.200 0.000 1.048 103 V CA -0.629 61.741 62.300 0.118 0.000 0.997 103 V CB 1.362 33.275 31.823 0.150 0.000 0.987 103 V HN 0.409 nan 8.190 nan 0.000 0.477 104 V N 3.861 123.825 119.914 0.083 0.000 2.508 104 V HA 0.591 4.714 4.120 0.006 0.000 0.281 104 V C 0.881 176.776 176.094 -0.333 0.000 1.041 104 V CA -0.035 62.224 62.300 -0.068 0.000 1.016 104 V CB 0.554 32.303 31.823 -0.124 0.000 0.984 104 V HN 0.970 nan 8.190 nan 0.000 0.478 105 G N 3.550 112.022 108.800 -0.547 0.000 2.420 105 G HA2 0.687 4.651 3.960 0.006 0.000 0.331 105 G HA3 0.687 4.651 3.960 0.006 0.000 0.331 105 G C -1.342 173.203 174.900 -0.591 0.000 1.168 105 G CA -0.590 43.777 45.100 -1.223 0.000 0.936 105 G HN 0.655 nan 8.290 nan 0.000 0.479 106 I N 0.703 120.932 120.570 -0.570 0.000 2.476 106 I HA 0.356 4.529 4.170 0.006 0.000 0.281 106 I C 0.216 176.152 176.117 -0.301 0.000 1.040 106 I CA -1.458 59.586 61.300 -0.427 0.000 1.094 106 I CB 1.459 39.042 38.000 -0.695 0.000 1.219 106 I HN 0.436 nan 8.210 nan 0.000 0.450 107 K N 7.288 127.607 120.400 -0.135 0.000 2.366 107 K HA 0.093 4.417 4.320 0.006 0.000 0.279 107 K C 0.050 176.614 176.600 -0.060 0.000 1.098 107 K CA 0.258 56.519 56.287 -0.043 0.000 1.087 107 K CB 0.297 32.844 32.500 0.079 0.000 0.901 107 K HN 0.792 nan 8.250 nan 0.000 0.463 108 L N 2.607 123.778 121.223 -0.087 0.000 2.592 108 L HA 0.057 4.400 4.340 0.006 0.000 0.227 108 L C -0.021 176.740 176.870 -0.182 0.000 1.127 108 L CA -0.155 54.644 54.840 -0.068 0.000 0.884 108 L CB -0.080 42.020 42.059 0.068 0.000 1.065 108 L HN 0.627 nan 8.230 nan 0.000 0.457 109 D N 1.906 122.149 120.400 -0.262 0.000 2.412 109 D HA 0.016 4.660 4.640 0.006 0.000 0.257 109 D C 0.396 176.561 176.300 -0.225 0.000 1.217 109 D CA 0.576 54.339 54.000 -0.396 0.000 0.897 109 D CB 0.590 41.182 40.800 -0.347 0.000 1.132 109 D HN 0.146 nan 8.370 nan 0.000 0.493 116 A N 1.786 124.608 122.820 0.004 0.000 2.294 116 A HA 0.804 5.127 4.320 0.006 0.000 0.330 116 A C 1.193 178.778 177.584 0.002 0.000 1.133 116 A CA 0.391 52.429 52.037 0.002 0.000 0.836 116 A CB 1.022 20.024 19.000 0.003 0.000 1.190 116 A HN 1.941 nan 8.150 nan 0.000 0.492 117 G N 0.035 108.835 108.800 0.001 0.000 2.267 117 G HA2 -0.226 3.737 3.960 0.006 0.000 0.257 117 G HA3 -0.226 3.737 3.960 0.006 0.000 0.257 117 G C 0.665 175.565 174.900 -0.000 0.000 0.998 117 G CA 0.876 45.976 45.100 0.001 0.000 0.620 117 G HN 1.147 nan 8.290 nan 0.000 0.529 118 T N 0.894 115.447 114.554 -0.001 0.000 2.882 118 T HA 0.436 4.789 4.350 0.006 0.000 0.287 118 T C 0.366 175.062 174.700 -0.006 0.000 1.014 118 T CA -0.198 61.900 62.100 -0.004 0.000 1.049 118 T CB 0.841 69.707 68.868 -0.003 0.000 1.001 118 T HN 0.222 nan 8.240 nan 0.000 0.525 119 N N 2.350 121.044 118.700 -0.010 0.000 3.188 119 N HA 0.103 4.846 4.740 0.006 0.000 0.279 119 N C 0.095 175.596 175.510 -0.015 0.000 1.213 119 N CA 0.017 53.060 53.050 -0.012 0.000 1.138 119 N CB -0.295 38.184 38.487 -0.013 0.000 1.417 119 N HN 0.627 nan 8.380 nan 0.000 0.526 120 K N -0.503 119.890 120.400 -0.013 0.000 3.547 120 K HA -0.212 4.111 4.320 0.006 0.000 0.309 120 K C -0.234 176.356 176.600 -0.016 0.000 1.324 120 K CA 1.040 57.319 56.287 -0.014 0.000 0.988 120 K CB -0.898 31.592 32.500 -0.016 0.000 1.261 120 K HN 0.584 nan 8.250 nan 0.000 0.444 121 E N 0.716 120.907 120.200 -0.016 0.000 2.410 121 E HA 0.238 4.591 4.350 0.006 0.000 0.255 121 E C 0.769 177.364 176.600 -0.008 0.000 1.194 121 E CA 0.809 57.200 56.400 -0.015 0.000 0.955 121 E CB 0.857 30.548 29.700 -0.014 0.000 0.988 121 E HN 0.338 nan 8.360 nan 0.000 0.461 122 T N -1.260 113.292 114.554 -0.004 0.000 2.630 122 T HA 0.401 4.755 4.350 0.006 0.000 0.300 122 T C -0.839 173.871 174.700 0.017 0.000 1.261 122 T CA -0.648 61.454 62.100 0.003 0.000 1.060 122 T CB 1.578 70.444 68.868 -0.004 0.000 1.670 122 T HN 0.324 nan 8.240 nan 0.000 0.473 123 T N 1.201 115.771 114.554 0.027 0.000 2.901 123 T HA 0.670 5.024 4.350 0.006 0.000 0.293 123 T C -1.030 173.704 174.700 0.057 0.000 1.084 123 T CA -0.669 61.467 62.100 0.060 0.000 1.008 123 T CB 1.118 70.030 68.868 0.072 0.000 1.170 123 T HN 0.611 nan 8.240 nan 0.000 0.509 124 I N 2.819 123.467 120.570 0.130 0.000 2.315 124 I HA 0.331 4.504 4.170 0.006 0.000 0.291 124 I C 0.327 176.467 176.117 0.039 0.000 1.006 124 I CA -0.941 60.381 61.300 0.037 0.000 1.265 124 I CB 0.761 38.832 38.000 0.120 0.000 1.387 124 I HN 0.623 nan 8.210 nan 0.000 0.475 125 Q N 3.483 123.200 119.800 -0.137 0.000 2.368 125 Q HA 0.645 4.988 4.340 0.006 0.000 0.237 125 Q C 1.051 176.913 176.000 -0.229 0.000 0.987 125 Q CA -0.055 55.691 55.803 -0.095 0.000 0.896 125 Q CB 0.675 29.358 28.738 -0.090 0.000 1.241 125 Q HN 0.927 nan 8.270 nan 0.000 0.485 126 G N -0.464 108.319 108.800 -0.029 0.000 2.205 126 G HA2 -0.205 3.759 3.960 0.006 0.000 0.180 126 G HA3 -0.205 3.759 3.960 0.006 0.000 0.180 126 G C 0.259 175.334 174.900 0.290 0.000 1.004 126 G CA 0.036 45.140 45.100 0.007 0.000 0.670 126 G HN 0.397 nan 8.290 nan 0.000 0.496 127 L N 1.462 122.945 121.223 0.434 0.000 2.201 127 L HA 0.217 4.561 4.340 0.006 0.000 0.212 127 L C 0.733 177.737 176.870 0.222 0.000 1.105 127 L CA 0.972 56.049 54.840 0.395 0.000 0.775 127 L CB -0.218 42.018 42.059 0.295 0.000 0.913 127 L HN 0.128 nan 8.230 nan 0.000 0.440 128 D N 1.038 121.537 120.400 0.165 0.000 2.346 128 D HA 0.338 4.982 4.640 0.006 0.000 0.260 128 D C 1.375 177.735 176.300 0.100 0.000 1.252 128 D CA 0.964 55.029 54.000 0.109 0.000 0.895 128 D CB 0.655 41.502 40.800 0.079 0.000 1.097 128 D HN 0.276 nan 8.370 nan 0.000 0.489 129 G N 1.963 110.818 108.800 0.091 0.000 2.162 129 G HA2 -0.348 3.616 3.960 0.006 0.000 0.260 129 G HA3 -0.348 3.616 3.960 0.006 0.000 0.260 129 G C 0.961 175.926 174.900 0.107 0.000 0.976 129 G CA 0.460 45.608 45.100 0.080 0.000 0.655 129 G HN 0.498 nan 8.290 nan 0.000 0.533 130 L N 1.639 122.951 121.223 0.150 0.000 1.970 130 L HA 0.095 4.438 4.340 0.006 0.000 0.212 130 L C 2.766 179.735 176.870 0.164 0.000 1.071 130 L CA 3.172 58.131 54.840 0.199 0.000 0.751 130 L CB -0.926 41.303 42.059 0.283 0.000 0.889 130 L HN 0.491 nan 8.230 nan 0.000 0.432 131 S N -1.578 114.197 115.700 0.125 0.000 2.512 131 S HA -0.220 4.253 4.470 0.006 0.000 0.253 131 S C 1.736 176.380 174.600 0.074 0.000 0.984 131 S CA 1.537 59.790 58.200 0.089 0.000 0.962 131 S CB -0.383 62.852 63.200 0.058 0.000 0.747 131 S HN 0.615 nan 8.310 nan 0.000 0.525 132 E N 0.037 120.282 120.200 0.074 0.000 2.541 132 E HA 0.283 4.637 4.350 0.006 0.000 0.219 132 E C 1.751 178.376 176.600 0.042 0.000 0.922 132 E CA -0.010 56.417 56.400 0.046 0.000 1.095 132 E CB -0.027 29.691 29.700 0.030 0.000 1.112 132 E HN 0.447 nan 8.360 nan 0.000 0.516 133 R N -0.789 119.764 120.500 0.087 0.000 2.112 133 R HA 0.081 4.424 4.340 0.006 0.000 0.216 133 R C 1.519 177.943 176.300 0.207 0.000 1.080 133 R CA 1.175 57.339 56.100 0.107 0.000 0.996 133 R CB -0.288 30.124 30.300 0.186 0.000 0.902 133 R HN 0.256 nan 8.270 nan 0.000 0.449 134 C N 0.289 119.744 119.300 0.258 0.000 2.610 134 C HA 0.108 4.572 4.460 0.006 0.000 0.285 134 C C 2.762 177.873 174.990 0.201 0.000 1.267 134 C CA 0.958 60.169 59.018 0.322 0.000 1.716 134 C CB -0.843 27.024 27.740 0.213 0.000 2.117 134 C HN 0.680 nan 8.230 nan 0.000 0.481 135 A N 0.218 123.105 122.820 0.111 0.000 2.082 135 A HA -0.371 3.952 4.320 0.006 0.000 0.224 135 A C 1.920 179.529 177.584 0.042 0.000 1.179 135 A CA 2.804 54.879 52.037 0.063 0.000 0.670 135 A CB -0.785 18.237 19.000 0.037 0.000 0.817 135 A HN 0.773 nan 8.150 nan 0.000 0.475 136 Q N -1.202 118.603 119.800 0.008 0.000 1.941 136 Q HA -0.153 4.190 4.340 0.006 0.000 0.201 136 Q C 1.807 177.785 176.000 -0.035 0.000 0.982 136 Q CA 2.281 58.037 55.803 -0.078 0.000 0.839 136 Q CB -0.732 27.863 28.738 -0.238 0.000 0.904 136 Q HN 0.634 nan 8.270 nan 0.000 0.427 137 Y N 0.942 121.277 120.300 0.058 0.000 2.102 137 Y HA -0.292 4.262 4.550 0.006 0.000 0.280 137 Y C 2.335 178.235 175.900 0.001 0.000 1.178 137 Y CA 1.872 59.990 58.100 0.030 0.000 1.146 137 Y CB -0.765 37.711 38.460 0.026 0.000 0.968 137 Y HN 0.204 nan 8.280 nan 0.000 0.504 138 K N 1.165 121.672 120.400 0.178 0.000 2.059 138 K HA -0.244 4.080 4.320 0.006 0.000 0.212 138 K C 1.797 178.431 176.600 0.057 0.000 1.050 138 K CA 2.060 58.403 56.287 0.093 0.000 0.927 138 K CB -0.370 32.174 32.500 0.074 0.000 0.714 138 K HN 0.243 nan 8.250 nan 0.000 0.447 139 K N -0.451 119.977 120.400 0.046 0.000 2.525 139 K HA -0.040 4.283 4.320 0.006 0.000 0.192 139 K C 0.177 176.788 176.600 0.019 0.000 1.029 139 K CA 0.802 57.103 56.287 0.024 0.000 1.029 139 K CB 0.155 32.663 32.500 0.013 0.000 0.814 139 K HN 0.145 nan 8.250 nan 0.000 0.503 140 D N -1.265 119.153 120.400 0.030 0.000 2.407 140 D HA 0.149 4.792 4.640 0.006 0.000 0.208 140 D C 0.685 176.973 176.300 -0.019 0.000 1.083 140 D CA 0.759 54.767 54.000 0.013 0.000 0.844 140 D CB 1.291 42.114 40.800 0.038 0.000 0.967 140 D HN 0.338 nan 8.370 nan 0.000 0.506 141 G N -0.354 108.443 108.800 -0.005 0.000 2.273 141 G HA2 -0.167 3.797 3.960 0.006 0.000 0.162 141 G HA3 -0.167 3.797 3.960 0.006 0.000 0.162 141 G C 0.041 174.923 174.900 -0.031 0.000 1.006 141 G CA -0.025 45.059 45.100 -0.028 0.000 0.704 141 G HN 0.160 nan 8.290 nan 0.000 0.487 142 V N 1.025 120.934 119.914 -0.010 0.000 2.617 142 V HA 0.647 4.771 4.120 0.006 0.000 0.298 142 V C 0.188 176.280 176.094 -0.003 0.000 1.048 142 V CA -0.196 62.074 62.300 -0.050 0.000 0.964 142 V CB 1.786 33.569 31.823 -0.066 0.000 1.004 142 V HN 0.170 nan 8.190 nan 0.000 0.466 143 D N 2.270 122.674 120.400 0.008 0.000 2.563 143 D HA 0.206 4.850 4.640 0.006 0.000 0.256 143 D C -0.508 175.907 176.300 0.191 0.000 1.400 143 D CA 0.390 54.444 54.000 0.091 0.000 0.800 143 D CB 1.188 42.052 40.800 0.106 0.000 1.145 143 D HN 0.547 nan 8.370 nan 0.000 0.501 144 F N -0.443 119.515 119.950 0.014 0.000 2.639 144 F HA 0.628 5.159 4.527 0.005 0.000 0.326 144 F C -0.458 175.361 175.800 0.032 0.000 1.150 144 F CA -1.010 57.004 58.000 0.023 0.000 1.057 144 F CB 0.908 39.914 39.000 0.011 0.000 1.300 144 F HN -0.176 nan 8.300 nan 0.000 0.486 145 G N 2.931 111.789 108.800 0.095 0.000 2.671 145 G HA2 0.649 4.613 3.960 0.006 0.000 0.275 145 G HA3 0.649 4.613 3.960 0.006 0.000 0.275 145 G C -1.706 173.328 174.900 0.223 0.000 1.368 145 G CA -0.906 44.214 45.100 0.034 0.000 1.044 145 G HN 0.839 nan 8.290 nan 0.000 0.543 146 K N -1.500 119.019 120.400 0.198 0.000 2.495 146 K HA 0.465 4.788 4.320 0.006 0.000 0.268 146 K C -2.382 174.220 176.600 0.003 0.000 1.008 146 K CA -0.798 55.588 56.287 0.165 0.000 0.882 146 K CB 2.844 35.391 32.500 0.078 0.000 1.443 146 K HN 0.582 nan 8.250 nan 0.000 0.447 147 W N 2.729 123.819 121.300 -0.349 0.000 4.150 147 W HA 0.282 4.946 4.660 0.005 0.000 0.264 147 W C -2.028 174.308 176.519 -0.305 0.000 1.296 147 W CA -0.321 56.691 57.345 -0.555 0.000 1.270 147 W CB 0.995 29.579 29.460 -1.461 0.000 1.214 147 W HN 0.731 nan 8.180 nan 0.000 0.538 148 R N 7.064 127.518 120.500 -0.076 0.000 2.539 148 R HA 0.417 4.760 4.340 0.006 0.000 0.295 148 R C -2.645 173.668 176.300 0.021 0.000 1.138 148 R CA -1.100 55.018 56.100 0.030 0.000 0.936 148 R CB 2.681 32.966 30.300 -0.025 0.000 1.182 148 R HN 0.078 nan 8.270 nan 0.000 0.459 149 P HA 0.213 nan 4.420 nan 0.000 0.277 149 P C -0.877 176.433 177.300 0.018 0.000 1.271 149 P CA -0.462 62.679 63.100 0.068 0.000 0.795 149 P CB 1.393 33.145 31.700 0.088 0.000 1.101 150 V N 1.214 121.130 119.914 0.005 0.000 2.623 150 V HA 0.308 4.431 4.120 0.006 0.000 0.304 150 V C -0.439 175.645 176.094 -0.016 0.000 1.054 150 V CA -0.561 61.733 62.300 -0.010 0.000 0.882 150 V CB 1.734 33.545 31.823 -0.020 0.000 1.002 150 V HN 0.327 nan 8.190 nan 0.000 0.424 151 L N 5.635 126.843 121.223 -0.024 0.000 2.372 151 L HA 0.721 5.064 4.340 0.006 0.000 0.274 151 L C -0.283 176.549 176.870 -0.064 0.000 0.988 151 L CA -0.588 54.228 54.840 -0.041 0.000 0.833 151 L CB 1.682 43.718 42.059 -0.039 0.000 1.236 151 L HN 0.789 nan 8.230 nan 0.000 0.410 152 R N 2.618 123.070 120.500 -0.080 0.000 2.854 152 R HA 0.655 4.998 4.340 0.006 0.000 0.271 152 R C -0.278 175.926 176.300 -0.161 0.000 0.994 152 R CA -0.763 55.268 56.100 -0.115 0.000 0.945 152 R CB 1.830 32.083 30.300 -0.078 0.000 1.194 152 R HN 0.549 nan 8.270 nan 0.000 0.476 153 I N 0.666 121.082 120.570 -0.256 0.000 2.474 153 I HA 0.671 4.845 4.170 0.006 0.000 0.287 153 I C -0.690 175.327 176.117 -0.166 0.000 1.048 153 I CA 0.141 61.269 61.300 -0.287 0.000 1.383 153 I CB 0.897 38.563 38.000 -0.556 0.000 1.412 153 I HN 0.931 nan 8.210 nan 0.000 0.531 154 A N 5.870 128.620 122.820 -0.117 0.000 2.375 154 A HA 0.172 4.495 4.320 0.006 0.000 0.299 154 A C -1.160 176.400 177.584 -0.040 0.000 1.044 154 A CA -0.668 51.330 52.037 -0.064 0.000 0.585 154 A CB 0.104 19.074 19.000 -0.051 0.000 1.438 154 A HN 0.709 nan 8.150 nan 0.000 0.574 155 D N 1.110 121.497 120.400 -0.021 0.000 2.554 155 D HA 0.111 4.754 4.640 0.006 0.000 0.251 155 D C 0.457 176.750 176.300 -0.012 0.000 1.213 155 D CA 1.464 55.459 54.000 -0.009 0.000 0.900 155 D CB 0.154 40.951 40.800 -0.005 0.000 1.135 155 D HN 0.531 nan 8.370 nan 0.000 0.522 156 Q N 0.616 120.412 119.800 -0.007 0.000 2.377 156 Q HA -0.255 4.088 4.340 0.006 0.000 0.234 156 Q C -0.480 175.507 176.000 -0.022 0.000 0.847 156 Q CA 0.728 56.526 55.803 -0.009 0.000 1.280 156 Q CB -1.649 27.087 28.738 -0.004 0.000 1.717 156 Q HN 0.478 nan 8.270 nan 0.000 0.579 157 C N 0.537 119.817 119.300 -0.034 0.000 2.301 157 C HA 0.472 4.936 4.460 0.006 0.000 0.323 157 C C -1.761 173.184 174.990 -0.076 0.000 1.265 157 C CA -1.569 57.420 59.018 -0.048 0.000 1.503 157 C CB 0.890 28.602 27.740 -0.047 0.000 2.195 157 C HN 0.169 nan 8.230 nan 0.000 0.477 158 P HA 0.276 nan 4.420 nan 0.000 0.272 158 P C -0.356 176.918 177.300 -0.043 0.000 1.254 158 P CA 0.183 63.247 63.100 -0.059 0.000 0.795 158 P CB 0.581 32.240 31.700 -0.069 0.000 1.022 159 S N -1.841 113.841 115.700 -0.031 0.000 2.618 159 S HA 0.391 4.865 4.470 0.006 0.000 0.277 159 S C 0.909 175.500 174.600 -0.015 0.000 1.138 159 S CA -0.399 57.789 58.200 -0.019 0.000 0.844 159 S CB 0.880 64.073 63.200 -0.012 0.000 1.127 159 S HN 0.197 nan 8.310 nan 0.000 0.474 160 S N 0.947 116.643 115.700 -0.007 0.000 2.414 160 S HA -0.169 4.304 4.470 0.006 0.000 0.225 160 S C 1.898 176.498 174.600 0.000 0.000 1.041 160 S CA 1.835 60.035 58.200 -0.001 0.000 1.114 160 S CB -1.090 62.114 63.200 0.005 0.000 1.064 160 S HN 0.899 nan 8.310 nan 0.000 0.420 161 L N 2.037 123.262 121.223 0.003 0.000 2.064 161 L HA -0.255 4.088 4.340 0.006 0.000 0.216 161 L C 2.293 179.166 176.870 0.005 0.000 1.077 161 L CA 2.196 57.040 54.840 0.006 0.000 0.766 161 L CB -1.205 40.858 42.059 0.006 0.000 0.890 161 L HN 0.300 nan 8.230 nan 0.000 0.435 162 A N -0.252 122.567 122.820 -0.001 0.000 1.841 162 A HA -0.197 4.127 4.320 0.006 0.000 0.216 162 A C 2.229 179.811 177.584 -0.003 0.000 1.199 162 A CA 2.267 54.302 52.037 -0.003 0.000 0.621 162 A CB -0.957 18.035 19.000 -0.012 0.000 0.835 162 A HN 0.525 nan 8.150 nan 0.000 0.445 163 I N 0.341 120.905 120.570 -0.009 0.000 2.058 163 I HA -0.393 3.781 4.170 0.006 0.000 0.235 163 I C 2.956 179.070 176.117 -0.007 0.000 1.053 163 I CA 2.117 63.410 61.300 -0.012 0.000 1.313 163 I CB -0.837 37.153 38.000 -0.017 0.000 1.039 163 I HN 0.663 nan 8.210 nan 0.000 0.396 164 Q N 0.719 120.519 119.800 -0.000 0.000 2.248 164 Q HA -0.283 4.061 4.340 0.006 0.000 0.208 164 Q C 1.820 177.826 176.000 0.011 0.000 0.984 164 Q CA 1.770 57.577 55.803 0.006 0.000 0.875 164 Q CB -0.302 28.445 28.738 0.014 0.000 0.910 164 Q HN 0.425 nan 8.270 nan 0.000 0.433 165 E N 1.545 121.753 120.200 0.013 0.000 2.001 165 E HA -0.123 4.230 4.350 0.006 0.000 0.193 165 E C 1.790 178.401 176.600 0.019 0.000 0.994 165 E CA 1.366 57.779 56.400 0.023 0.000 0.815 165 E CB -0.381 29.335 29.700 0.026 0.000 0.770 165 E HN 0.386 nan 8.360 nan 0.000 0.453 166 N N 0.428 119.141 118.700 0.021 0.000 2.091 166 N HA -0.244 4.499 4.740 0.006 0.000 0.193 166 N C 1.595 177.095 175.510 -0.018 0.000 1.021 166 N CA 1.635 54.702 53.050 0.029 0.000 0.862 166 N CB -0.441 38.063 38.487 0.028 0.000 1.018 166 N HN 0.260 nan 8.380 nan 0.000 0.429 167 A N 2.109 124.907 122.820 -0.036 0.000 1.834 167 A HA -0.156 4.167 4.320 0.006 0.000 0.216 167 A C 1.889 179.399 177.584 -0.123 0.000 1.203 167 A CA 1.522 53.511 52.037 -0.081 0.000 0.621 167 A CB -0.869 18.098 19.000 -0.056 0.000 0.841 167 A HN 0.353 nan 8.150 nan 0.000 0.446 168 N N 0.332 118.995 118.700 -0.063 0.000 2.503 168 N HA -0.143 4.600 4.740 0.006 0.000 0.189 168 N C 1.712 177.143 175.510 -0.132 0.000 1.048 168 N CA 1.146 54.167 53.050 -0.048 0.000 0.905 168 N CB -0.309 38.242 38.487 0.106 0.000 0.951 168 N HN 0.563 nan 8.380 nan 0.000 0.446 169 A N 1.505 124.255 122.820 -0.117 0.000 1.826 169 A HA 0.003 4.326 4.320 0.006 0.000 0.214 169 A C 2.227 179.586 177.584 -0.375 0.000 1.212 169 A CA 0.573 52.518 52.037 -0.153 0.000 0.605 169 A CB -0.878 18.113 19.000 -0.014 0.000 0.861 169 A HN 0.164 nan 8.150 nan 0.000 0.447 170 L N -0.252 120.752 121.223 -0.365 0.000 2.450 170 L HA -0.240 4.104 4.340 0.006 0.000 0.225 170 L C 2.766 179.434 176.870 -0.336 0.000 1.145 170 L CA 0.758 55.364 54.840 -0.391 0.000 0.801 170 L CB -0.403 41.518 42.059 -0.230 0.000 0.924 170 L HN 0.503 nan 8.230 nan 0.000 0.447 171 A N -0.443 122.107 122.820 -0.449 0.000 1.935 171 A HA -0.114 4.210 4.320 0.006 0.000 0.214 171 A C 2.449 179.677 177.584 -0.595 0.000 1.178 171 A CA 0.865 52.513 52.037 -0.649 0.000 0.640 171 A CB -0.246 18.064 19.000 -1.150 0.000 0.825 171 A HN 0.287 nan 8.150 nan 0.000 0.447 172 R N -1.612 118.625 120.500 -0.439 0.000 2.055 172 R HA -0.088 4.256 4.340 0.006 0.000 0.226 172 R C 2.182 178.334 176.300 -0.247 0.000 1.135 172 R CA 1.506 57.504 56.100 -0.170 0.000 0.959 172 R CB -0.572 29.706 30.300 -0.036 0.000 0.854 172 R HN 0.627 nan 8.270 nan 0.000 0.431 173 Y N 0.818 120.803 120.300 -0.526 0.000 2.062 173 Y HA -0.348 4.206 4.550 0.006 0.000 0.276 173 Y C 1.911 177.644 175.900 -0.277 0.000 1.189 173 Y CA 1.736 59.489 58.100 -0.580 0.000 1.130 173 Y CB -0.859 36.743 38.460 -1.429 0.000 0.959 173 Y HN 0.128 nan 8.280 nan 0.000 0.499 174 A N 0.728 122.878 122.820 -1.116 0.000 1.858 174 A HA -0.215 4.108 4.320 0.006 0.000 0.216 174 A C 2.515 179.830 177.584 -0.448 0.000 1.190 174 A CA 2.813 54.281 52.037 -0.948 0.000 0.617 174 A CB -1.591 17.072 19.000 -0.561 0.000 0.827 174 A HN 0.780 nan 8.150 nan 0.000 0.443 175 S N -0.018 115.510 115.700 -0.285 0.000 2.420 175 S HA -0.185 4.288 4.470 0.006 0.000 0.237 175 S C 1.835 176.358 174.600 -0.128 0.000 1.023 175 S CA 1.557 59.672 58.200 -0.142 0.000 0.991 175 S CB -0.755 62.414 63.200 -0.053 0.000 0.792 175 S HN 0.489 nan 8.310 nan 0.000 0.488 176 I N 1.099 121.574 120.570 -0.158 0.000 2.133 176 I HA -0.189 3.985 4.170 0.006 0.000 0.238 176 I C 2.640 178.706 176.117 -0.085 0.000 1.074 176 I CA 1.144 62.393 61.300 -0.085 0.000 1.342 176 I CB -0.632 37.346 38.000 -0.035 0.000 1.053 176 I HN 0.403 nan 8.210 nan 0.000 0.404 177 C N 0.743 119.949 119.300 -0.157 0.000 2.363 177 C HA -0.268 4.195 4.460 0.006 0.000 0.274 177 C C 2.759 177.713 174.990 -0.060 0.000 1.183 177 C CA 1.085 60.041 59.018 -0.104 0.000 1.771 177 C CB -1.534 26.079 27.740 -0.211 0.000 2.059 177 C HN 0.547 nan 8.230 nan 0.000 0.455 178 Q N -0.008 119.741 119.800 -0.085 0.000 2.248 178 Q HA -0.233 4.111 4.340 0.006 0.000 0.208 178 Q C 2.195 178.166 176.000 -0.048 0.000 0.984 178 Q CA 1.198 56.970 55.803 -0.052 0.000 0.875 178 Q CB -0.418 28.287 28.738 -0.055 0.000 0.910 178 Q HN 0.733 nan 8.270 nan 0.000 0.433 179 Q N 0.667 120.440 119.800 -0.045 0.000 2.119 179 Q HA -0.025 4.319 4.340 0.006 0.000 0.201 179 Q C 0.724 176.716 176.000 -0.013 0.000 0.972 179 Q CA 0.773 56.556 55.803 -0.032 0.000 0.847 179 Q CB 0.003 28.727 28.738 -0.023 0.000 0.903 179 Q HN 0.480 nan 8.270 nan 0.000 0.433 180 N N 0.569 119.271 118.700 0.002 0.000 2.758 180 N HA 0.122 4.865 4.740 0.006 0.000 0.293 180 N C 0.411 175.936 175.510 0.024 0.000 1.273 180 N CA 0.452 53.516 53.050 0.023 0.000 1.022 180 N CB 0.478 38.996 38.487 0.052 0.000 1.334 180 N HN 0.230 nan 8.380 nan 0.000 0.519 181 G N 0.649 109.453 108.800 0.007 0.000 2.453 181 G HA2 -0.299 3.665 3.960 0.006 0.000 0.313 181 G HA3 -0.299 3.665 3.960 0.006 0.000 0.313 181 G C 0.076 174.998 174.900 0.036 0.000 0.948 181 G CA 0.645 45.752 45.100 0.013 0.000 0.846 181 G HN 0.349 nan 8.290 nan 0.000 0.512 182 L N -0.818 120.428 121.223 0.039 0.000 2.344 182 L HA 0.662 5.005 4.340 0.006 0.000 0.272 182 L C 0.457 177.368 176.870 0.068 0.000 1.035 182 L CA -0.695 54.184 54.840 0.065 0.000 0.807 182 L CB 2.111 44.209 42.059 0.066 0.000 1.237 182 L HN -0.055 nan 8.230 nan 0.000 0.442 183 V N 4.364 124.356 119.914 0.130 0.000 2.481 183 V HA 0.481 4.605 4.120 0.006 0.000 0.286 183 V C -2.189 173.993 176.094 0.146 0.000 1.042 183 V CA -1.350 61.025 62.300 0.124 0.000 0.928 183 V CB 1.725 33.635 31.823 0.144 0.000 0.986 183 V HN 0.642 nan 8.190 nan 0.000 0.462 184 P HA 0.390 nan 4.420 nan 0.000 0.300 184 P C -0.699 176.720 177.300 0.198 0.000 1.326 184 P CA -0.391 62.756 63.100 0.079 0.000 0.844 184 P CB 1.823 33.320 31.700 -0.340 0.000 0.992 185 I N 4.593 125.373 120.570 0.350 0.000 2.377 185 I HA 0.122 4.295 4.170 0.006 0.000 0.282 185 I C -0.384 175.864 176.117 0.219 0.000 1.091 185 I CA -1.040 60.396 61.300 0.227 0.000 1.207 185 I CB 0.641 38.774 38.000 0.223 0.000 1.429 185 I HN -0.043 nan 8.210 nan 0.000 0.491 186 V N 7.145 127.153 119.914 0.157 0.000 2.500 186 V HA -0.093 4.031 4.120 0.006 0.000 0.267 186 V C 1.129 177.240 176.094 0.029 0.000 0.977 186 V CA 0.607 62.952 62.300 0.075 0.000 1.151 186 V CB -0.383 31.394 31.823 -0.076 0.000 1.013 186 V HN 0.728 nan 8.190 nan 0.000 0.467 187 E N 7.612 127.844 120.200 0.053 0.000 2.341 187 E HA 0.168 4.521 4.350 0.006 0.000 0.279 187 E C -2.028 174.585 176.600 0.023 0.000 1.395 187 E CA -1.950 54.472 56.400 0.036 0.000 1.648 187 E CB 0.519 30.248 29.700 0.049 0.000 1.524 187 E HN 0.551 nan 8.360 nan 0.000 0.462 188 P HA -0.054 nan 4.420 nan 0.000 0.245 188 P C -0.478 176.826 177.300 0.006 0.000 1.670 188 P CA 0.305 63.402 63.100 -0.005 0.000 1.146 188 P CB -0.395 31.286 31.700 -0.032 0.000 1.954 189 E N 1.662 121.870 120.200 0.014 0.000 2.366 189 E HA 0.156 4.509 4.350 0.006 0.000 0.266 189 E C -0.587 176.019 176.600 0.010 0.000 1.015 189 E CA -0.420 55.991 56.400 0.019 0.000 0.906 189 E CB 0.627 30.339 29.700 0.020 0.000 0.979 189 E HN 0.081 nan 8.360 nan 0.000 0.443 190 V N 6.771 126.696 119.914 0.018 0.000 2.333 190 V HA 0.149 4.272 4.120 0.006 0.000 0.274 190 V C 0.054 176.157 176.094 0.015 0.000 1.028 190 V CA -0.633 61.669 62.300 0.002 0.000 0.851 190 V CB 0.817 32.646 31.823 0.010 0.000 1.000 190 V HN 0.646 nan 8.190 nan 0.000 0.456 191 I N 9.443 130.009 120.570 -0.006 0.000 2.598 191 I HA 0.163 4.337 4.170 0.006 0.000 0.284 191 I C -0.930 175.210 176.117 0.038 0.000 1.140 191 I CA -1.620 59.684 61.300 0.006 0.000 1.420 191 I CB 1.002 38.995 38.000 -0.012 0.000 1.387 191 I HN 0.477 nan 8.210 nan 0.000 0.553 192 P HA -0.024 nan 4.420 nan 0.000 0.269 192 P C -0.702 176.665 177.300 0.111 0.000 1.376 192 P CA 0.181 63.343 63.100 0.103 0.000 0.775 192 P CB -0.212 31.501 31.700 0.021 0.000 1.345 193 D N 0.231 120.684 120.400 0.088 0.000 2.210 193 D HA 0.498 5.141 4.640 0.006 0.000 0.249 193 D C 1.362 177.704 176.300 0.070 0.000 1.078 193 D CA 0.519 54.550 54.000 0.050 0.000 0.875 193 D CB 1.027 41.830 40.800 0.006 0.000 1.175 193 D HN 0.172 nan 8.370 nan 0.000 0.440 194 G N 1.884 110.719 108.800 0.058 0.000 2.378 194 G HA2 0.041 4.004 3.960 0.006 0.000 0.198 194 G HA3 0.041 4.004 3.960 0.006 0.000 0.198 194 G C -1.462 173.489 174.900 0.086 0.000 1.223 194 G CA -0.164 44.973 45.100 0.061 0.000 1.088 194 G HN 0.692 nan 8.290 nan 0.000 0.530 195 D N -0.498 119.966 120.400 0.105 0.000 2.846 195 D HA 0.314 4.958 4.640 0.006 0.000 0.279 195 D C -0.001 176.337 176.300 0.063 0.000 1.222 195 D CA -0.254 53.773 54.000 0.044 0.000 0.769 195 D CB -0.731 40.080 40.800 0.019 0.000 1.299 195 D HN 0.937 nan 8.370 nan 0.000 0.537 196 H N -0.439 118.581 119.070 -0.083 0.000 2.463 196 H HA 0.518 5.077 4.556 0.004 0.000 0.332 196 H C -0.269 175.053 175.328 -0.010 0.000 1.127 196 H CA -0.617 55.377 56.048 -0.089 0.000 1.238 196 H CB 1.402 30.981 29.762 -0.304 0.000 1.478 196 H HN 0.183 nan 8.280 nan 0.000 0.499 197 D N 2.249 122.696 120.400 0.079 0.000 2.354 197 D HA -0.041 4.603 4.640 0.006 0.000 0.247 197 D C 1.409 177.754 176.300 0.076 0.000 1.138 197 D CA -0.809 53.224 54.000 0.056 0.000 0.958 197 D CB 1.634 42.541 40.800 0.179 0.000 1.144 197 D HN 0.432 nan 8.370 nan 0.000 0.458 198 L N 0.337 121.603 121.223 0.073 0.000 1.991 198 L HA -0.272 4.071 4.340 0.006 0.000 0.221 198 L C 2.237 179.223 176.870 0.194 0.000 1.079 198 L CA 2.116 57.024 54.840 0.113 0.000 0.778 198 L CB -0.756 41.502 42.059 0.333 0.000 0.893 198 L HN 0.594 nan 8.230 nan 0.000 0.437 199 E N -1.413 118.918 120.200 0.219 0.000 2.108 199 E HA -0.348 4.005 4.350 0.006 0.000 0.203 199 E C 2.208 178.953 176.600 0.241 0.000 1.022 199 E CA 1.906 58.422 56.400 0.193 0.000 0.823 199 E CB -0.268 29.526 29.700 0.157 0.000 0.744 199 E HN 0.652 nan 8.360 nan 0.000 0.456 200 H N 0.198 119.379 119.070 0.186 0.000 2.276 200 H HA -0.106 4.453 4.556 0.005 0.000 0.301 200 H C 2.402 177.867 175.328 0.229 0.000 1.073 200 H CA 1.601 57.783 56.048 0.224 0.000 1.311 200 H CB -0.929 28.966 29.762 0.222 0.000 1.379 200 H HN 0.297 nan 8.280 nan 0.000 0.494 201 C N 1.496 121.098 119.300 0.504 0.000 2.403 201 C HA -0.168 4.296 4.460 0.006 0.000 0.282 201 C C 2.889 178.037 174.990 0.263 0.000 1.297 201 C CA 1.703 60.942 59.018 0.370 0.000 1.785 201 C CB -1.089 26.868 27.740 0.363 0.000 1.963 201 C HN 0.655 nan 8.230 nan 0.000 0.507 202 Q N -0.212 119.746 119.800 0.264 0.000 1.975 202 Q HA -0.256 4.088 4.340 0.006 0.000 0.205 202 Q C 2.097 178.249 176.000 0.253 0.000 0.990 202 Q CA 2.622 58.557 55.803 0.222 0.000 0.845 202 Q CB -0.993 27.864 28.738 0.198 0.000 0.913 202 Q HN 0.799 nan 8.270 nan 0.000 0.420 203 Y N -0.302 120.062 120.300 0.107 0.000 2.102 203 Y HA -0.316 4.237 4.550 0.005 0.000 0.280 203 Y C 1.896 177.846 175.900 0.083 0.000 1.178 203 Y CA 1.444 59.582 58.100 0.064 0.000 1.146 203 Y CB -0.049 38.408 38.460 -0.006 0.000 0.968 203 Y HN 0.103 nan 8.280 nan 0.000 0.504 204 V N 0.240 120.198 119.914 0.073 0.000 2.220 204 V HA -0.375 3.748 4.120 0.006 0.000 0.246 204 V C 2.283 178.387 176.094 0.017 0.000 1.049 204 V CA 2.530 64.793 62.300 -0.062 0.000 1.003 204 V CB -1.348 30.468 31.823 -0.012 0.000 0.634 204 V HN 0.494 nan 8.190 nan 0.000 0.444 205 T N -0.222 114.378 114.554 0.077 0.000 2.685 205 T HA -0.282 4.072 4.350 0.006 0.000 0.268 205 T C 1.778 176.527 174.700 0.082 0.000 1.034 205 T CA 2.119 64.266 62.100 0.079 0.000 1.149 205 T CB -0.355 68.579 68.868 0.110 0.000 0.860 205 T HN 0.642 nan 8.240 nan 0.000 0.449 206 E N 0.575 120.844 120.200 0.114 0.000 2.047 206 E HA -0.125 4.228 4.350 0.006 0.000 0.191 206 E C 2.342 179.001 176.600 0.098 0.000 0.987 206 E CA 0.968 57.435 56.400 0.112 0.000 0.799 206 E CB -0.125 29.663 29.700 0.147 0.000 0.752 206 E HN 0.428 nan 8.360 nan 0.000 0.449 207 K N 1.100 121.561 120.400 0.102 0.000 2.009 207 K HA -0.172 4.152 4.320 0.006 0.000 0.210 207 K C 2.180 178.802 176.600 0.035 0.000 1.049 207 K CA 1.558 57.887 56.287 0.069 0.000 0.929 207 K CB -0.111 32.395 32.500 0.011 0.000 0.714 207 K HN -0.040 nan 8.250 nan 0.000 0.440 208 V N 1.982 121.904 119.914 0.013 0.000 2.231 208 V HA -0.317 3.806 4.120 0.006 0.000 0.248 208 V C 2.503 178.609 176.094 0.020 0.000 1.054 208 V CA 2.039 64.341 62.300 0.003 0.000 1.015 208 V CB -0.599 31.221 31.823 -0.005 0.000 0.638 208 V HN 0.343 nan 8.190 nan 0.000 0.444 209 L N 0.037 121.289 121.223 0.047 0.000 1.990 209 L HA -0.240 4.104 4.340 0.006 0.000 0.213 209 L C 2.719 179.669 176.870 0.133 0.000 1.072 209 L CA 1.924 56.822 54.840 0.097 0.000 0.755 209 L CB -0.735 41.388 42.059 0.106 0.000 0.889 209 L HN 0.390 nan 8.230 nan 0.000 0.432 210 A N -0.640 122.239 122.820 0.099 0.000 1.978 210 A HA -0.221 4.103 4.320 0.006 0.000 0.220 210 A C 2.395 180.024 177.584 0.075 0.000 1.170 210 A CA 1.897 53.990 52.037 0.093 0.000 0.636 210 A CB -0.684 18.359 19.000 0.071 0.000 0.810 210 A HN 0.499 nan 8.150 nan 0.000 0.448 211 A N -0.622 122.225 122.820 0.045 0.000 1.855 211 A HA 0.105 4.428 4.320 0.006 0.000 0.213 211 A C 2.187 179.764 177.584 -0.013 0.000 1.195 211 A CA 1.444 53.492 52.037 0.019 0.000 0.610 211 A CB -1.017 17.985 19.000 0.005 0.000 0.837 211 A HN 0.392 nan 8.150 nan 0.000 0.444 212 V N -1.135 118.749 119.914 -0.050 0.000 2.250 212 V HA -0.351 3.773 4.120 0.006 0.000 0.250 212 V C 2.416 178.350 176.094 -0.267 0.000 1.060 212 V CA 2.411 64.607 62.300 -0.173 0.000 1.030 212 V CB -1.208 30.479 31.823 -0.225 0.000 0.643 212 V HN 0.650 nan 8.190 nan 0.000 0.445 213 Y N 0.204 120.478 120.300 -0.045 0.000 2.373 213 Y HA -0.139 4.415 4.550 0.005 0.000 0.293 213 Y C 2.391 178.279 175.900 -0.020 0.000 1.129 213 Y CA 1.736 59.810 58.100 -0.043 0.000 1.226 213 Y CB -0.329 38.102 38.460 -0.049 0.000 1.000 213 Y HN 0.210 nan 8.280 nan 0.000 0.549 214 K N 0.729 121.179 120.400 0.083 0.000 2.001 214 K HA -0.126 4.197 4.320 0.006 0.000 0.208 214 K C 2.260 178.888 176.600 0.045 0.000 1.048 214 K CA 1.498 57.824 56.287 0.065 0.000 0.932 214 K CB -0.717 31.814 32.500 0.052 0.000 0.715 214 K HN 0.111 nan 8.250 nan 0.000 0.437 215 A N 0.910 123.734 122.820 0.006 0.000 1.896 215 A HA -0.219 4.104 4.320 0.006 0.000 0.220 215 A C 2.276 179.856 177.584 -0.007 0.000 1.206 215 A CA 2.248 54.286 52.037 0.002 0.000 0.647 215 A CB -1.092 17.847 19.000 -0.101 0.000 0.828 215 A HN 0.359 nan 8.150 nan 0.000 0.455 216 L N -0.567 120.590 121.223 -0.110 0.000 2.079 216 L HA -0.206 4.138 4.340 0.006 0.000 0.210 216 L C 2.355 179.255 176.870 0.051 0.000 1.081 216 L CA 1.801 56.581 54.840 -0.101 0.000 0.752 216 L CB -0.555 41.406 42.059 -0.164 0.000 0.896 216 L HN 0.627 nan 8.230 nan 0.000 0.433 217 N N -0.748 117.999 118.700 0.078 0.000 2.453 217 N HA -0.181 4.563 4.740 0.006 0.000 0.183 217 N C 1.377 176.949 175.510 0.103 0.000 1.041 217 N CA 0.981 54.091 53.050 0.099 0.000 0.900 217 N CB 0.074 38.609 38.487 0.080 0.000 0.961 217 N HN 0.287 nan 8.380 nan 0.000 0.443 218 D N -0.654 119.831 120.400 0.141 0.000 2.144 218 D HA -0.067 4.577 4.640 0.006 0.000 0.207 218 D C 0.916 177.293 176.300 0.129 0.000 0.970 218 D CA 0.940 55.011 54.000 0.117 0.000 0.853 218 D CB -0.559 40.314 40.800 0.121 0.000 1.007 218 D HN 0.568 nan 8.370 nan 0.000 0.469 219 H N -0.013 119.071 119.070 0.024 0.000 2.568 219 H HA -0.027 4.532 4.556 0.006 0.000 0.275 219 H C -0.061 175.332 175.328 0.109 0.000 1.028 219 H CA 0.280 56.348 56.048 0.033 0.000 1.173 219 H CB -0.481 29.272 29.762 -0.016 0.000 1.335 219 H HN 0.446 nan 8.280 nan 0.000 0.614 220 H N -0.210 118.921 119.070 0.102 0.000 2.677 220 H HA -0.151 4.408 4.556 0.006 0.000 0.321 220 H C -0.442 174.930 175.328 0.074 0.000 1.171 220 H CA -0.318 55.772 56.048 0.071 0.000 1.139 220 H CB -1.114 28.676 29.762 0.047 0.000 1.515 220 H HN 0.048 nan 8.280 nan 0.000 0.423 221 V N 1.221 121.237 119.914 0.171 0.000 3.319 221 V HA -0.111 4.013 4.120 0.006 0.000 0.303 221 V C 0.576 176.748 176.094 0.130 0.000 1.094 221 V CA 0.550 62.894 62.300 0.073 0.000 1.106 221 V CB 0.601 32.428 31.823 0.006 0.000 1.099 221 V HN 0.429 nan 8.190 nan 0.000 0.476 222 Y N 1.929 122.206 120.300 -0.038 0.000 2.958 222 Y HA 0.400 4.954 4.550 0.006 0.000 0.336 222 Y C 0.842 176.748 175.900 0.010 0.000 1.160 222 Y CA -0.532 57.557 58.100 -0.019 0.000 1.292 222 Y CB -0.145 38.283 38.460 -0.052 0.000 1.306 222 Y HN 0.553 nan 8.280 nan 0.000 0.547 223 L N 1.682 122.797 121.223 -0.180 0.000 2.064 223 L HA -0.333 4.010 4.340 0.006 0.000 0.216 223 L C 1.713 178.395 176.870 -0.313 0.000 1.077 223 L CA 1.999 56.745 54.840 -0.157 0.000 0.766 223 L CB -0.062 41.964 42.059 -0.055 0.000 0.890 223 L HN 0.507 nan 8.230 nan 0.000 0.435 224 E N -0.366 119.422 120.200 -0.686 0.000 2.209 224 E HA -0.150 4.204 4.350 0.006 0.000 0.196 224 E C 1.626 178.000 176.600 -0.377 0.000 0.993 224 E CA 1.144 57.181 56.400 -0.605 0.000 0.819 224 E CB -0.258 28.968 29.700 -0.789 0.000 0.745 224 E HN 0.479 nan 8.360 nan 0.000 0.477 225 G N -0.289 108.296 108.800 -0.359 0.000 3.702 225 G HA2 0.140 4.103 3.960 0.006 0.000 0.288 225 G HA3 0.140 4.103 3.960 0.006 0.000 0.288 225 G C 0.029 174.956 174.900 0.046 0.000 1.193 225 G CA -0.201 44.971 45.100 0.120 0.000 0.952 225 G HN 0.018 nan 8.290 nan 0.000 0.544 226 T N -0.258 114.277 114.554 -0.032 0.000 2.807 226 T HA 0.786 5.140 4.350 0.006 0.000 0.277 226 T C -0.822 173.866 174.700 -0.020 0.000 1.006 226 T CA -0.353 61.739 62.100 -0.013 0.000 1.006 226 T CB 1.718 70.580 68.868 -0.010 0.000 1.274 226 T HN -0.019 nan 8.240 nan 0.000 0.569 227 L N 0.813 122.031 121.223 -0.009 0.000 2.775 227 L HA 0.621 4.964 4.340 0.006 0.000 0.263 227 L C -2.022 174.836 176.870 -0.020 0.000 1.017 227 L CA -1.043 53.773 54.840 -0.040 0.000 0.891 227 L CB 2.391 44.404 42.059 -0.077 0.000 1.482 227 L HN 0.411 nan 8.230 nan 0.000 0.410 228 L N 1.964 123.147 121.223 -0.067 0.000 2.409 228 L HA 0.469 4.812 4.340 0.006 0.000 0.272 228 L C -0.820 175.972 176.870 -0.130 0.000 0.980 228 L CA -0.179 54.620 54.840 -0.068 0.000 0.826 228 L CB 1.559 43.581 42.059 -0.063 0.000 1.268 228 L HN 0.545 nan 8.230 nan 0.000 0.407 229 K N 7.029 127.384 120.400 -0.076 0.000 2.655 229 K HA 0.468 4.791 4.320 0.006 0.000 0.213 229 K C -2.561 174.004 176.600 -0.058 0.000 1.126 229 K CA -1.686 54.561 56.287 -0.067 0.000 1.076 229 K CB 0.549 33.055 32.500 0.010 0.000 1.644 229 K HN 0.472 nan 8.250 nan 0.000 0.523 230 P HA 0.055 nan 4.420 nan 0.000 0.276 230 P C -1.095 176.227 177.300 0.036 0.000 1.252 230 P CA -0.411 62.644 63.100 -0.075 0.000 0.802 230 P CB 0.723 32.331 31.700 -0.153 0.000 1.035 231 N N 0.602 119.361 118.700 0.098 0.000 2.513 231 N HA 0.286 5.030 4.740 0.006 0.000 0.274 231 N C -0.040 175.631 175.510 0.269 0.000 1.189 231 N CA -0.615 52.534 53.050 0.164 0.000 0.975 231 N CB 0.349 38.899 38.487 0.105 0.000 1.157 231 N HN 0.319 nan 8.380 nan 0.000 0.465 232 M N 1.854 121.621 119.600 0.278 0.000 2.120 232 M HA 0.161 4.644 4.480 0.006 0.000 0.354 232 M C -0.905 175.473 176.300 0.131 0.000 1.287 232 M CA -0.903 54.540 55.300 0.238 0.000 1.103 232 M CB 0.912 33.559 32.600 0.078 0.000 1.623 232 M HN 0.428 nan 8.290 nan 0.000 0.471 233 V N 4.636 124.634 119.914 0.140 0.000 2.450 233 V HA 0.205 4.328 4.120 0.006 0.000 0.281 233 V C 0.584 176.702 176.094 0.041 0.000 1.019 233 V CA 0.084 62.448 62.300 0.107 0.000 1.062 233 V CB -0.749 31.156 31.823 0.137 0.000 0.979 233 V HN 1.028 nan 8.190 nan 0.000 0.477 234 T N 2.226 116.771 114.554 -0.015 0.000 2.612 234 T HA 0.811 5.164 4.350 0.006 0.000 0.296 234 T C -0.117 174.415 174.700 -0.279 0.000 1.148 234 T CA -0.159 61.849 62.100 -0.153 0.000 1.077 234 T CB 1.563 70.331 68.868 -0.167 0.000 1.591 234 T HN 0.937 nan 8.240 nan 0.000 0.479 244 T N 3.955 118.572 114.554 0.106 0.000 2.837 244 T HA 0.355 4.708 4.350 0.006 0.000 0.285 244 T C -1.902 172.832 174.700 0.057 0.000 0.984 244 T CA -2.254 59.882 62.100 0.061 0.000 1.049 244 T CB 1.145 70.027 68.868 0.023 0.000 0.947 244 T HN 0.303 nan 8.240 nan 0.000 0.472 245 P HA -0.139 nan 4.420 nan 0.000 0.221 245 P C 0.735 178.049 177.300 0.023 0.000 1.140 245 P CA 1.065 64.179 63.100 0.023 0.000 0.797 245 P CB 0.249 31.961 31.700 0.019 0.000 0.756 246 E N -1.301 118.916 120.200 0.028 0.000 2.122 246 E HA -0.107 4.246 4.350 0.006 0.000 0.190 246 E C 2.048 178.669 176.600 0.034 0.000 0.977 246 E CA 1.072 57.487 56.400 0.025 0.000 0.820 246 E CB -0.427 29.284 29.700 0.018 0.000 0.770 246 E HN 0.424 nan 8.360 nan 0.000 0.462 247 Q N -0.207 119.622 119.800 0.047 0.000 2.013 247 Q HA 0.007 4.351 4.340 0.006 0.000 0.195 247 Q C 2.233 178.287 176.000 0.089 0.000 0.974 247 Q CA 1.126 56.970 55.803 0.069 0.000 0.826 247 Q CB -0.207 28.580 28.738 0.082 0.000 0.895 247 Q HN 0.067 nan 8.270 nan 0.000 0.448 248 V N 1.736 121.709 119.914 0.099 0.000 2.428 248 V HA -0.357 3.766 4.120 0.006 0.000 0.255 248 V C 2.213 178.332 176.094 0.041 0.000 1.080 248 V CA 2.082 64.425 62.300 0.073 0.000 1.083 248 V CB -1.080 30.766 31.823 0.038 0.000 0.665 248 V HN 0.455 nan 8.190 nan 0.000 0.461 249 A N -1.125 121.711 122.820 0.027 0.000 1.903 249 A HA -0.097 4.227 4.320 0.006 0.000 0.213 249 A C 2.049 179.668 177.584 0.059 0.000 1.185 249 A CA 1.725 53.769 52.037 0.012 0.000 0.628 249 A CB -0.452 18.546 19.000 -0.004 0.000 0.830 249 A HN 0.429 nan 8.150 nan 0.000 0.446 250 M N 0.911 120.548 119.600 0.061 0.000 2.605 250 M HA -0.144 4.339 4.480 0.006 0.000 0.269 250 M C 2.193 178.557 176.300 0.106 0.000 1.064 250 M CA 2.232 57.575 55.300 0.072 0.000 1.078 250 M CB -1.228 31.408 32.600 0.059 0.000 1.234 250 M HN 0.415 nan 8.290 nan 0.000 0.483 251 A N -0.960 121.927 122.820 0.112 0.000 1.909 251 A HA -0.318 4.006 4.320 0.006 0.000 0.221 251 A C 2.249 179.929 177.584 0.160 0.000 1.223 251 A CA 3.348 55.466 52.037 0.134 0.000 0.658 251 A CB -1.850 17.231 19.000 0.136 0.000 0.831 251 A HN 0.730 nan 8.150 nan 0.000 0.462 252 T N -0.363 114.285 114.554 0.156 0.000 2.635 252 T HA -0.175 4.178 4.350 0.006 0.000 0.267 252 T C 1.899 176.753 174.700 0.256 0.000 1.040 252 T CA 2.050 64.271 62.100 0.201 0.000 1.156 252 T CB -0.701 68.276 68.868 0.183 0.000 0.863 252 T HN 0.273 nan 8.240 nan 0.000 0.430 253 V N 1.917 121.982 119.914 0.251 0.000 2.307 253 V HA -0.191 3.933 4.120 0.006 0.000 0.245 253 V C 2.800 179.132 176.094 0.397 0.000 1.045 253 V CA 2.142 64.636 62.300 0.324 0.000 1.024 253 V CB -1.737 30.222 31.823 0.227 0.000 0.651 253 V HN 0.581 nan 8.190 nan 0.000 0.449 254 T N 1.082 115.833 114.554 0.329 0.000 2.649 254 T HA -0.318 4.036 4.350 0.006 0.000 0.268 254 T C 2.051 177.005 174.700 0.423 0.000 1.036 254 T CA 2.019 64.418 62.100 0.499 0.000 1.157 254 T CB -0.772 68.263 68.868 0.279 0.000 0.861 254 T HN 0.599 nan 8.240 nan 0.000 0.445 255 A N 1.941 124.915 122.820 0.257 0.000 1.842 255 A HA -0.057 4.267 4.320 0.006 0.000 0.217 255 A C 2.446 180.105 177.584 0.126 0.000 1.206 255 A CA 1.798 53.932 52.037 0.162 0.000 0.630 255 A CB -1.161 17.932 19.000 0.155 0.000 0.839 255 A HN 0.489 nan 8.150 nan 0.000 0.447 256 L N -0.322 120.989 121.223 0.147 0.000 1.990 256 L HA -0.275 4.068 4.340 0.006 0.000 0.213 256 L C 2.737 179.708 176.870 0.168 0.000 1.072 256 L CA 1.889 56.736 54.840 0.012 0.000 0.755 256 L CB -1.105 40.869 42.059 -0.142 0.000 0.889 256 L HN 0.811 nan 8.230 nan 0.000 0.432 257 H N 0.401 119.705 119.070 0.390 0.000 2.561 257 H HA -0.077 4.482 4.556 0.006 0.000 0.278 257 H C 1.915 177.377 175.328 0.223 0.000 1.014 257 H CA 0.900 57.230 56.048 0.469 0.000 1.211 257 H CB -0.045 29.907 29.762 0.318 0.000 1.365 257 H HN 0.355 nan 8.280 nan 0.000 0.594 258 R N 0.161 120.491 120.500 -0.283 0.000 2.265 258 R HA 0.025 4.368 4.340 0.006 0.000 0.194 258 R C 1.700 177.935 176.300 -0.107 0.000 0.931 258 R CA 1.118 57.030 56.100 -0.314 0.000 1.032 258 R CB 0.551 30.722 30.300 -0.215 0.000 0.980 258 R HN 0.571 nan 8.270 nan 0.000 0.497 259 T N -3.796 110.722 114.554 -0.060 0.000 3.176 259 T HA 0.150 4.503 4.350 0.006 0.000 0.259 259 T C 0.568 175.165 174.700 -0.172 0.000 0.978 259 T CA -0.237 61.827 62.100 -0.060 0.000 1.050 259 T CB -0.043 68.817 68.868 -0.014 0.000 1.136 259 T HN -0.191 nan 8.240 nan 0.000 0.465 260 V N 5.052 124.778 119.914 -0.313 0.000 2.421 260 V HA 0.309 4.432 4.120 0.006 0.000 0.271 260 V C -2.199 173.688 176.094 -0.344 0.000 1.031 260 V CA -1.571 60.307 62.300 -0.702 0.000 1.032 260 V CB 0.086 31.327 31.823 -0.970 0.000 1.009 260 V HN 0.344 nan 8.190 nan 0.000 0.477 261 P HA -0.015 nan 4.420 nan 0.000 0.270 261 P C 0.543 177.947 177.300 0.173 0.000 1.216 261 P CA 0.250 63.321 63.100 -0.048 0.000 0.788 261 P CB 0.593 32.238 31.700 -0.093 0.000 0.883 262 A N 1.161 124.087 122.820 0.176 0.000 2.251 262 A HA 0.235 4.558 4.320 0.006 0.000 0.209 262 A C 1.770 179.429 177.584 0.126 0.000 1.187 262 A CA 1.097 53.249 52.037 0.192 0.000 0.823 262 A CB -1.081 17.939 19.000 0.034 0.000 0.846 262 A HN 0.512 nan 8.150 nan 0.000 0.486 263 A N -0.672 122.186 122.820 0.062 0.000 2.081 263 A HA 0.339 4.662 4.320 0.006 0.000 0.214 263 A C 0.855 178.427 177.584 -0.020 0.000 1.158 263 A CA 0.306 52.339 52.037 -0.006 0.000 0.724 263 A CB -0.159 18.811 19.000 -0.051 0.000 0.826 263 A HN 0.224 nan 8.150 nan 0.000 0.463 264 V N 2.901 122.819 119.914 0.007 0.000 2.446 264 V HA 0.072 4.196 4.120 0.006 0.000 0.276 264 V C -0.930 175.199 176.094 0.057 0.000 1.030 264 V CA -0.658 61.629 62.300 -0.023 0.000 1.033 264 V CB 1.135 32.879 31.823 -0.131 0.000 0.993 264 V HN 0.400 nan 8.190 nan 0.000 0.477 265 P HA 0.035 nan 4.420 nan 0.000 0.223 265 P C 0.573 177.908 177.300 0.058 0.000 1.151 265 P CA 0.969 64.093 63.100 0.040 0.000 0.787 265 P CB 0.550 32.246 31.700 -0.006 0.000 0.788 266 G N -0.605 108.206 108.800 0.017 0.000 2.698 266 G HA2 0.571 4.535 3.960 0.006 0.000 0.293 266 G HA3 0.571 4.535 3.960 0.006 0.000 0.293 266 G C -1.438 173.406 174.900 -0.093 0.000 1.437 266 G CA -0.506 44.593 45.100 -0.003 0.000 0.852 266 G HN -0.020 nan 8.290 nan 0.000 0.499 267 I N 1.077 121.578 120.570 -0.116 0.000 2.948 267 I HA 0.154 4.328 4.170 0.006 0.000 0.308 267 I C -0.127 175.796 176.117 -0.324 0.000 1.478 267 I CA -0.499 60.622 61.300 -0.299 0.000 0.843 267 I CB 1.183 38.914 38.000 -0.449 0.000 2.100 267 I HN 0.349 nan 8.210 nan 0.000 0.625 268 C N 3.362 122.538 119.300 -0.207 0.000 2.996 268 C HA 0.099 4.563 4.460 0.006 0.000 0.419 268 C C 1.082 176.048 174.990 -0.039 0.000 1.081 268 C CA -0.644 58.298 59.018 -0.127 0.000 1.160 268 C CB -2.631 25.000 27.740 -0.182 0.000 1.687 268 C HN 0.345 nan 8.230 nan 0.000 0.575 269 F N 1.830 121.831 119.950 0.084 0.000 2.689 269 F HA 0.121 4.651 4.527 0.005 0.000 0.312 269 F C 0.740 176.716 175.800 0.293 0.000 1.119 269 F CA 0.143 58.248 58.000 0.176 0.000 1.329 269 F CB 0.066 39.206 39.000 0.233 0.000 1.024 269 F HN 0.432 nan 8.300 nan 0.000 0.643 270 L N -1.216 120.291 121.223 0.472 0.000 2.362 270 L HA 0.598 4.941 4.340 0.006 0.000 0.271 270 L C 0.507 177.502 176.870 0.207 0.000 1.002 270 L CA -0.372 54.680 54.840 0.353 0.000 0.818 270 L CB 1.690 43.862 42.059 0.188 0.000 1.298 270 L HN 0.540 nan 8.230 nan 0.000 0.420 271 S N 1.206 116.863 115.700 -0.073 0.000 2.425 271 S HA 0.144 4.617 4.470 0.006 0.000 0.225 271 S C 1.353 175.863 174.600 -0.149 0.000 1.024 271 S CA 0.303 58.289 58.200 -0.356 0.000 0.951 271 S CB -1.040 61.665 63.200 -0.826 0.000 0.796 271 S HN 1.741 nan 8.310 nan 0.000 0.498 272 G N 1.309 110.067 108.800 -0.069 0.000 2.158 272 G HA2 0.158 4.122 3.960 0.006 0.000 0.257 272 G HA3 0.158 4.122 3.960 0.006 0.000 0.257 272 G C 1.004 175.874 174.900 -0.051 0.000 0.811 272 G CA 0.306 45.385 45.100 -0.036 0.000 1.178 272 G HN 1.799 nan 8.290 nan 0.000 0.389 273 G N -0.153 108.607 108.800 -0.067 0.000 2.238 273 G HA2 -0.209 3.754 3.960 0.006 0.000 0.217 273 G HA3 -0.209 3.754 3.960 0.006 0.000 0.217 273 G C 0.560 175.415 174.900 -0.074 0.000 0.996 273 G CA 0.284 45.348 45.100 -0.059 0.000 0.632 273 G HN 0.841 nan 8.290 nan 0.000 0.503 274 M N 2.593 122.127 119.600 -0.110 0.000 2.217 274 M HA 0.418 4.901 4.480 0.006 0.000 0.354 274 M C 1.255 177.491 176.300 -0.107 0.000 1.225 274 M CA 0.180 55.412 55.300 -0.113 0.000 1.137 274 M CB 1.152 33.661 32.600 -0.153 0.000 1.576 274 M HN 0.525 nan 8.290 nan 0.000 0.461 275 S N 1.701 117.359 115.700 -0.070 0.000 2.562 275 S HA 0.062 4.536 4.470 0.006 0.000 0.281 275 S C 0.759 175.320 174.600 -0.064 0.000 1.333 275 S CA -0.531 57.639 58.200 -0.050 0.000 1.052 275 S CB 0.610 63.796 63.200 -0.022 0.000 0.884 275 S HN 0.796 nan 8.310 nan 0.000 0.506 276 E N 1.064 121.233 120.200 -0.053 0.000 2.236 276 E HA -0.304 4.050 4.350 0.006 0.000 0.205 276 E C 1.582 178.140 176.600 -0.071 0.000 1.028 276 E CA 1.894 58.260 56.400 -0.057 0.000 0.827 276 E CB -0.138 29.549 29.700 -0.022 0.000 0.735 276 E HN 0.866 nan 8.360 nan 0.000 0.470 277 E N 0.646 120.822 120.200 -0.041 0.000 2.122 277 E HA -0.121 4.233 4.350 0.006 0.000 0.190 277 E C 1.421 178.003 176.600 -0.030 0.000 0.977 277 E CA 1.049 57.435 56.400 -0.024 0.000 0.820 277 E CB 0.140 29.871 29.700 0.051 0.000 0.770 277 E HN 0.184 nan 8.360 nan 0.000 0.462 278 D N 0.074 120.454 120.400 -0.033 0.000 2.149 278 D HA -0.090 4.553 4.640 0.006 0.000 0.201 278 D C 1.699 177.948 176.300 -0.086 0.000 0.972 278 D CA 1.292 55.267 54.000 -0.041 0.000 0.835 278 D CB -0.310 40.465 40.800 -0.041 0.000 0.966 278 D HN 0.285 nan 8.370 nan 0.000 0.476 279 A N 0.506 123.248 122.820 -0.129 0.000 2.019 279 A HA -0.121 4.203 4.320 0.006 0.000 0.219 279 A C 2.286 179.842 177.584 -0.047 0.000 1.164 279 A CA 1.673 53.615 52.037 -0.158 0.000 0.644 279 A CB -0.557 18.203 19.000 -0.399 0.000 0.805 279 A HN 0.195 nan 8.150 nan 0.000 0.449 280 T N 0.034 114.497 114.554 -0.152 0.000 2.894 280 T HA 0.076 4.430 4.350 0.006 0.000 0.258 280 T C 1.818 176.319 174.700 -0.331 0.000 1.043 280 T CA 1.030 62.927 62.100 -0.339 0.000 1.141 280 T CB -0.278 68.212 68.868 -0.630 0.000 0.873 280 T HN 0.352 nan 8.240 nan 0.000 0.449 281 L N 1.268 122.382 121.223 -0.183 0.000 1.994 281 L HA -0.133 4.210 4.340 0.006 0.000 0.208 281 L C 2.489 179.333 176.870 -0.043 0.000 1.071 281 L CA 1.247 56.065 54.840 -0.038 0.000 0.745 281 L CB -0.751 41.339 42.059 0.052 0.000 0.892 281 L HN 0.190 nan 8.230 nan 0.000 0.431 282 N N 0.135 118.796 118.700 -0.065 0.000 2.084 282 N HA -0.192 4.552 4.740 0.006 0.000 0.190 282 N C 1.634 177.064 175.510 -0.133 0.000 1.030 282 N CA 1.048 54.045 53.050 -0.089 0.000 0.849 282 N CB -0.511 37.913 38.487 -0.106 0.000 1.012 282 N HN 0.119 nan 8.380 nan 0.000 0.423 283 L N 1.215 122.367 121.223 -0.118 0.000 2.046 283 L HA -0.099 4.245 4.340 0.006 0.000 0.208 283 L C 1.747 178.582 176.870 -0.059 0.000 1.077 283 L CA 1.680 56.454 54.840 -0.110 0.000 0.747 283 L CB -1.323 40.738 42.059 0.004 0.000 0.896 283 L HN 0.164 nan 8.230 nan 0.000 0.432 284 N N -0.114 118.551 118.700 -0.057 0.000 2.013 284 N HA -0.210 4.533 4.740 0.006 0.000 0.195 284 N C 1.896 177.415 175.510 0.016 0.000 1.051 284 N CA 2.212 55.264 53.050 0.003 0.000 0.851 284 N CB -0.485 38.027 38.487 0.042 0.000 1.044 284 N HN 0.474 nan 8.380 nan 0.000 0.422 285 A N 0.916 123.739 122.820 0.006 0.000 1.881 285 A HA -0.234 4.089 4.320 0.006 0.000 0.219 285 A C 2.394 179.980 177.584 0.003 0.000 1.215 285 A CA 2.057 54.100 52.037 0.009 0.000 0.648 285 A CB -1.364 17.637 19.000 0.001 0.000 0.832 285 A HN 0.501 nan 8.150 nan 0.000 0.455 286 I N -0.129 120.422 120.570 -0.033 0.000 2.236 286 I HA -0.318 3.855 4.170 0.006 0.000 0.249 286 I C 1.966 178.115 176.117 0.053 0.000 1.102 286 I CA 1.525 62.816 61.300 -0.015 0.000 1.365 286 I CB -0.412 37.499 38.000 -0.149 0.000 1.051 286 I HN 0.383 nan 8.210 nan 0.000 0.420 287 N N 0.198 118.928 118.700 0.050 0.000 2.463 287 N HA 0.034 4.778 4.740 0.006 0.000 0.181 287 N C 1.594 177.130 175.510 0.044 0.000 1.078 287 N CA 0.774 53.865 53.050 0.068 0.000 0.902 287 N CB 0.318 38.849 38.487 0.074 0.000 0.970 287 N HN 0.386 nan 8.380 nan 0.000 0.451 288 L N -0.342 120.902 121.223 0.034 0.000 2.590 288 L HA 0.191 4.535 4.340 0.006 0.000 0.227 288 L C 0.764 177.643 176.870 0.014 0.000 1.099 288 L CA -0.287 54.567 54.840 0.024 0.000 0.872 288 L CB 0.370 42.446 42.059 0.028 0.000 1.088 288 L HN 0.034 nan 8.230 nan 0.000 0.479 289 C N 3.445 122.756 119.300 0.018 0.000 2.596 289 C HA 0.077 4.540 4.460 0.006 0.000 0.414 289 C C -1.056 173.927 174.990 -0.012 0.000 1.396 289 C CA -1.056 57.968 59.018 0.011 0.000 1.698 289 C CB 0.059 27.816 27.740 0.029 0.000 2.572 289 C HN 0.162 nan 8.230 nan 0.000 0.604 290 P HA 0.162 nan 4.420 nan 0.000 0.228 290 P C -0.499 176.754 177.300 -0.078 0.000 1.748 290 P CA 0.331 63.406 63.100 -0.042 0.000 0.909 290 P CB -0.284 31.399 31.700 -0.028 0.000 1.882 291 L N 1.179 122.333 121.223 -0.114 0.000 2.309 291 L HA 0.612 4.956 4.340 0.006 0.000 0.261 291 L C -2.342 174.388 176.870 -0.233 0.000 1.021 291 L CA -2.667 52.036 54.840 -0.228 0.000 0.823 291 L CB 1.723 43.579 42.059 -0.337 0.000 1.366 291 L HN -0.130 nan 8.230 nan 0.000 0.423 292 P HA 0.274 nan 4.420 nan 0.000 0.272 292 P C -1.147 175.947 177.300 -0.344 0.000 1.223 292 P CA -0.132 62.825 63.100 -0.237 0.000 0.784 292 P CB 0.464 32.073 31.700 -0.151 0.000 0.923 293 K N 2.227 122.344 120.400 -0.470 0.000 3.088 293 K HA 0.159 4.483 4.320 0.006 0.000 0.193 293 K C -2.046 173.964 176.600 -0.984 0.000 1.176 293 K CA -0.838 54.925 56.287 -0.874 0.000 0.907 293 K CB 1.192 33.464 32.500 -0.380 0.000 1.139 293 K HN 0.339 nan 8.250 nan 0.000 0.597 294 P HA -0.137 nan 4.420 nan 0.000 0.240 294 P C -0.841 176.061 177.300 -0.663 0.000 1.186 294 P CA 0.596 63.234 63.100 -0.770 0.000 0.755 294 P CB -0.031 31.317 31.700 -0.587 0.000 0.870 295 W N -0.661 120.631 121.300 -0.013 0.000 2.998 295 W HA 0.385 5.049 4.660 0.006 0.000 0.335 295 W C -0.328 176.186 176.519 -0.008 0.000 1.110 295 W CA -1.393 55.937 57.345 -0.025 0.000 1.230 295 W CB 0.607 30.035 29.460 -0.053 0.000 1.405 295 W HN -0.384 nan 8.180 nan 0.000 0.493 296 K N 3.376 123.911 120.400 0.224 0.000 2.404 296 K HA -0.014 4.310 4.320 0.006 0.000 0.271 296 K C -0.189 176.533 176.600 0.204 0.000 1.130 296 K CA 0.436 56.814 56.287 0.152 0.000 1.181 296 K CB 0.293 32.835 32.500 0.071 0.000 0.840 296 K HN 0.466 nan 8.250 nan 0.000 0.483 297 L N 2.842 124.213 121.223 0.247 0.000 2.288 297 L HA 0.098 4.441 4.340 0.006 0.000 0.283 297 L C 1.016 178.054 176.870 0.280 0.000 1.072 297 L CA -0.110 54.932 54.840 0.336 0.000 0.862 297 L CB 0.989 43.326 42.059 0.463 0.000 1.245 297 L HN 0.547 nan 8.230 nan 0.000 0.432 298 S N 2.598 118.408 115.700 0.182 0.000 2.505 298 S HA 0.745 5.218 4.470 0.006 0.000 0.273 298 S C -0.695 174.016 174.600 0.185 0.000 1.123 298 S CA -0.454 57.802 58.200 0.094 0.000 1.006 298 S CB 0.861 63.953 63.200 -0.180 0.000 1.243 298 S HN 0.316 nan 8.310 nan 0.000 0.498 299 F N -0.486 119.370 119.950 -0.158 0.000 2.591 299 F HA 0.770 5.301 4.527 0.005 0.000 0.309 299 F C -0.441 175.152 175.800 -0.345 0.000 1.098 299 F CA -0.806 56.915 58.000 -0.465 0.000 0.937 299 F CB 1.656 39.898 39.000 -1.264 0.000 1.250 299 F HN 0.275 nan 8.300 nan 0.000 0.447 300 S N 2.822 118.503 115.700 -0.032 0.000 2.158 300 S HA 0.448 4.921 4.470 0.006 0.000 0.160 300 S C -1.344 173.514 174.600 0.429 0.000 1.693 300 S CA -0.305 57.947 58.200 0.086 0.000 1.251 300 S CB -0.358 62.884 63.200 0.069 0.000 1.153 300 S HN 0.657 nan 8.310 nan 0.000 0.439 301 Y N 0.356 120.831 120.300 0.292 0.000 2.403 301 Y HA 0.583 5.137 4.550 0.006 0.000 0.323 301 Y C 1.410 177.420 175.900 0.183 0.000 1.226 301 Y CA -0.963 57.273 58.100 0.227 0.000 1.235 301 Y CB 1.739 40.333 38.460 0.224 0.000 1.248 301 Y HN 0.552 nan 8.280 nan 0.000 0.489 302 G N 1.025 110.000 108.800 0.292 0.000 2.451 302 G HA2 0.002 3.966 3.960 0.006 0.000 0.188 302 G HA3 0.002 3.966 3.960 0.006 0.000 0.188 302 G C 0.953 175.951 174.900 0.163 0.000 1.512 302 G CA -0.306 44.912 45.100 0.196 0.000 0.679 302 G HN 0.471 nan 8.290 nan 0.000 0.640 303 R N 1.739 122.297 120.500 0.096 0.000 2.105 303 R HA 0.119 4.463 4.340 0.006 0.000 0.239 303 R C 2.489 178.822 176.300 0.056 0.000 1.135 303 R CA 1.559 57.697 56.100 0.064 0.000 0.967 303 R CB -1.066 29.241 30.300 0.011 0.000 0.861 303 R HN 0.345 nan 8.270 nan 0.000 0.442 304 A N 0.080 122.910 122.820 0.016 0.000 2.216 304 A HA 0.051 4.374 4.320 0.006 0.000 0.214 304 A C 1.753 179.403 177.584 0.111 0.000 1.160 304 A CA 0.916 52.950 52.037 -0.006 0.000 0.725 304 A CB -0.250 18.616 19.000 -0.223 0.000 0.784 304 A HN 0.267 nan 8.150 nan 0.000 0.472 305 L N -2.522 118.818 121.223 0.194 0.000 2.672 305 L HA 0.108 4.452 4.340 0.006 0.000 0.236 305 L C 2.314 179.375 176.870 0.318 0.000 1.092 305 L CA 0.294 55.279 54.840 0.241 0.000 0.887 305 L CB 0.127 42.385 42.059 0.331 0.000 1.168 305 L HN 0.336 nan 8.230 nan 0.000 0.502 306 Q N -0.316 119.643 119.800 0.265 0.000 2.481 306 Q HA 0.162 4.505 4.340 0.006 0.000 0.219 306 Q C 2.368 178.500 176.000 0.220 0.000 0.920 306 Q CA 0.728 56.717 55.803 0.310 0.000 0.915 306 Q CB 0.083 29.032 28.738 0.351 0.000 1.057 306 Q HN 0.365 nan 8.270 nan 0.000 0.581 307 A N 1.768 124.672 122.820 0.140 0.000 1.942 307 A HA -0.391 3.933 4.320 0.006 0.000 0.227 307 A C 2.238 179.865 177.584 0.072 0.000 1.445 307 A CA 3.018 55.102 52.037 0.079 0.000 0.704 307 A CB -1.354 17.676 19.000 0.049 0.000 0.841 307 A HN 0.523 nan 8.150 nan 0.000 0.495 308 S N -0.576 115.179 115.700 0.091 0.000 2.362 308 S HA 0.204 4.678 4.470 0.006 0.000 0.221 308 S C 2.197 176.866 174.600 0.114 0.000 1.032 308 S CA 1.502 59.753 58.200 0.084 0.000 0.973 308 S CB -0.936 62.311 63.200 0.078 0.000 0.849 308 S HN 1.297 nan 8.310 nan 0.000 0.465 309 A N 2.048 124.977 122.820 0.181 0.000 1.883 309 A HA 0.022 4.346 4.320 0.006 0.000 0.217 309 A C 2.281 179.974 177.584 0.182 0.000 1.186 309 A CA 1.737 53.913 52.037 0.231 0.000 0.624 309 A CB -1.059 18.151 19.000 0.350 0.000 0.822 309 A HN 0.511 nan 8.150 nan 0.000 0.444 310 L N -0.252 121.026 121.223 0.092 0.000 2.046 310 L HA -0.053 4.291 4.340 0.006 0.000 0.208 310 L C 2.641 179.468 176.870 -0.072 0.000 1.077 310 L CA 2.217 56.910 54.840 -0.246 0.000 0.747 310 L CB -0.805 41.034 42.059 -0.368 0.000 0.896 310 L HN 0.346 nan 8.230 nan 0.000 0.432 311 A N -1.011 121.801 122.820 -0.014 0.000 2.067 311 A HA 0.055 4.378 4.320 0.006 0.000 0.219 311 A C 2.294 179.885 177.584 0.012 0.000 1.158 311 A CA 1.328 53.357 52.037 -0.014 0.000 0.661 311 A CB -0.822 18.177 19.000 -0.001 0.000 0.801 311 A HN 0.528 nan 8.150 nan 0.000 0.452 312 A N -2.192 120.667 122.820 0.065 0.000 2.132 312 A HA 0.118 4.441 4.320 0.006 0.000 0.213 312 A C 1.755 179.422 177.584 0.138 0.000 1.154 312 A CA 1.024 53.113 52.037 0.088 0.000 0.753 312 A CB -0.492 18.574 19.000 0.109 0.000 0.826 312 A HN 0.811 nan 8.150 nan 0.000 0.469 313 W N 0.283 121.541 121.300 -0.069 0.000 2.539 313 W HA 0.248 4.911 4.660 0.005 0.000 0.299 313 W C 1.554 178.023 176.519 -0.085 0.000 1.165 313 W CA 1.417 58.720 57.345 -0.071 0.000 1.400 313 W CB -0.453 28.938 29.460 -0.116 0.000 1.123 313 W HN 0.569 nan 8.180 nan 0.000 0.533 314 G N 0.405 109.018 108.800 -0.312 0.000 2.269 314 G HA2 -0.107 3.856 3.960 0.006 0.000 0.277 314 G HA3 -0.107 3.856 3.960 0.006 0.000 0.277 314 G C 1.323 175.704 174.900 -0.865 0.000 1.008 314 G CA 1.413 46.222 45.100 -0.484 0.000 0.774 314 G HN 1.585 nan 8.290 nan 0.000 0.511 315 G N -1.097 106.553 108.800 -1.917 0.000 2.299 315 G HA2 -0.288 3.676 3.960 0.006 0.000 0.237 315 G HA3 -0.288 3.676 3.960 0.006 0.000 0.237 315 G C 0.481 174.828 174.900 -0.922 0.000 1.027 315 G CA 0.787 44.838 45.100 -1.748 0.000 0.619 315 G HN 1.181 nan 8.290 nan 0.000 0.513 316 K N 1.507 121.535 120.400 -0.619 0.000 2.237 316 K HA 0.550 4.874 4.320 0.006 0.000 0.283 316 K C 1.500 178.126 176.600 0.044 0.000 1.080 316 K CA 0.222 56.390 56.287 -0.198 0.000 0.965 316 K CB 1.017 33.443 32.500 -0.124 0.000 1.098 316 K HN 0.477 nan 8.250 nan 0.000 0.434 317 A N 2.886 125.823 122.820 0.194 0.000 2.285 317 A HA -0.181 4.142 4.320 0.006 0.000 0.214 317 A C 1.970 179.672 177.584 0.197 0.000 1.188 317 A CA 1.738 53.969 52.037 0.323 0.000 0.707 317 A CB -0.363 18.784 19.000 0.244 0.000 0.771 317 A HN 0.779 nan 8.150 nan 0.000 0.488 318 A N -0.269 122.627 122.820 0.127 0.000 2.169 318 A HA 0.017 4.341 4.320 0.006 0.000 0.212 318 A C 1.187 178.831 177.584 0.101 0.000 1.153 318 A CA 0.704 52.794 52.037 0.089 0.000 0.756 318 A CB -0.141 18.888 19.000 0.048 0.000 0.813 318 A HN 0.500 nan 8.150 nan 0.000 0.471 319 N N -0.173 118.615 118.700 0.147 0.000 2.321 319 N HA 0.047 4.791 4.740 0.006 0.000 0.242 319 N C 0.986 176.617 175.510 0.202 0.000 1.141 319 N CA 0.024 53.165 53.050 0.152 0.000 0.864 319 N CB 0.513 39.079 38.487 0.132 0.000 1.100 319 N HN 0.593 nan 8.380 nan 0.000 0.510 320 K N 1.729 122.239 120.400 0.183 0.000 2.044 320 K HA -0.195 4.128 4.320 0.006 0.000 0.210 320 K C 1.609 178.268 176.600 0.099 0.000 1.049 320 K CA 1.425 57.792 56.287 0.132 0.000 0.927 320 K CB 0.161 32.719 32.500 0.097 0.000 0.713 320 K HN 0.188 nan 8.250 nan 0.000 0.443 321 E N -0.365 119.890 120.200 0.091 0.000 2.106 321 E HA -0.170 4.183 4.350 0.006 0.000 0.192 321 E C 1.779 178.433 176.600 0.091 0.000 0.984 321 E CA 0.936 57.384 56.400 0.081 0.000 0.806 321 E CB -0.103 29.637 29.700 0.067 0.000 0.750 321 E HN 0.455 nan 8.360 nan 0.000 0.458 322 A N 0.294 123.174 122.820 0.099 0.000 1.902 322 A HA -0.157 4.167 4.320 0.006 0.000 0.217 322 A C 2.359 180.017 177.584 0.124 0.000 1.181 322 A CA 1.959 54.056 52.037 0.099 0.000 0.623 322 A CB -0.888 18.168 19.000 0.093 0.000 0.818 322 A HN 0.322 nan 8.150 nan 0.000 0.443 323 T N 0.313 114.957 114.554 0.151 0.000 2.643 323 T HA -0.186 4.167 4.350 0.006 0.000 0.264 323 T C 1.973 176.778 174.700 0.174 0.000 1.045 323 T CA 1.649 63.854 62.100 0.174 0.000 1.155 323 T CB -0.403 68.572 68.868 0.177 0.000 0.863 323 T HN 0.605 nan 8.240 nan 0.000 0.420 324 Q N 0.364 120.246 119.800 0.136 0.000 2.376 324 Q HA -0.141 4.202 4.340 0.006 0.000 0.211 324 Q C 2.245 178.368 176.000 0.204 0.000 0.986 324 Q CA 0.853 56.761 55.803 0.174 0.000 0.886 324 Q CB -0.047 28.760 28.738 0.116 0.000 0.927 324 Q HN 0.457 nan 8.270 nan 0.000 0.457 325 E N 0.297 120.586 120.200 0.148 0.000 2.060 325 E HA -0.027 4.326 4.350 0.006 0.000 0.189 325 E C 1.962 178.627 176.600 0.110 0.000 0.974 325 E CA 0.928 57.394 56.400 0.110 0.000 0.808 325 E CB -0.238 29.510 29.700 0.080 0.000 0.768 325 E HN 0.301 nan 8.360 nan 0.000 0.453 326 A N 0.607 123.506 122.820 0.131 0.000 2.024 326 A HA -0.174 4.149 4.320 0.006 0.000 0.220 326 A C 1.986 179.665 177.584 0.158 0.000 1.164 326 A CA 1.178 53.288 52.037 0.123 0.000 0.643 326 A CB -0.636 18.442 19.000 0.131 0.000 0.806 326 A HN 0.280 nan 8.150 nan 0.000 0.451 327 F N -0.649 119.336 119.950 0.058 0.000 2.270 327 F HA 0.032 4.562 4.527 0.005 0.000 0.295 327 F C 2.068 177.892 175.800 0.040 0.000 1.087 327 F CA 1.190 59.222 58.000 0.052 0.000 1.365 327 F CB -0.131 38.895 39.000 0.043 0.000 1.056 327 F HN 0.056 nan 8.300 nan 0.000 0.506 328 M N 0.594 120.151 119.600 -0.072 0.000 2.229 328 M HA -0.163 4.320 4.480 0.006 0.000 0.264 328 M C 2.215 178.419 176.300 -0.161 0.000 1.063 328 M CA 1.358 56.557 55.300 -0.169 0.000 1.114 328 M CB -1.050 31.550 32.600 -0.000 0.000 1.387 328 M HN 0.223 nan 8.290 nan 0.000 0.420 329 K N -0.125 120.225 120.400 -0.084 0.000 2.001 329 K HA -0.176 4.148 4.320 0.006 0.000 0.208 329 K C 2.084 178.627 176.600 -0.095 0.000 1.048 329 K CA 1.336 57.589 56.287 -0.057 0.000 0.932 329 K CB 0.128 32.621 32.500 -0.012 0.000 0.715 329 K HN -0.011 nan 8.250 nan 0.000 0.437 330 R N 0.451 120.877 120.500 -0.123 0.000 2.075 330 R HA 0.007 4.351 4.340 0.006 0.000 0.232 330 R C 2.103 178.248 176.300 -0.259 0.000 1.126 330 R CA 1.445 57.456 56.100 -0.149 0.000 0.963 330 R CB -0.903 29.351 30.300 -0.076 0.000 0.858 330 R HN 0.352 nan 8.270 nan 0.000 0.435 331 A N 0.308 122.898 122.820 -0.382 0.000 1.865 331 A HA -0.210 4.113 4.320 0.006 0.000 0.217 331 A C 2.184 179.640 177.584 -0.214 0.000 1.191 331 A CA 1.927 53.738 52.037 -0.376 0.000 0.623 331 A CB -0.474 18.165 19.000 -0.602 0.000 0.826 331 A HN 0.245 nan 8.150 nan 0.000 0.444 332 M N -0.889 118.612 119.600 -0.164 0.000 2.123 332 M HA -0.075 4.408 4.480 0.006 0.000 0.263 332 M C 2.603 178.869 176.300 -0.056 0.000 1.069 332 M CA 1.207 56.461 55.300 -0.076 0.000 1.133 332 M CB -0.473 32.099 32.600 -0.046 0.000 1.356 332 M HN 0.483 nan 8.290 nan 0.000 0.415 333 A N 1.177 123.962 122.820 -0.058 0.000 1.884 333 A HA -0.240 4.084 4.320 0.006 0.000 0.219 333 A C 1.748 179.224 177.584 -0.180 0.000 1.197 333 A CA 2.557 54.602 52.037 0.015 0.000 0.637 333 A CB -1.144 17.851 19.000 -0.007 0.000 0.827 333 A HN 0.549 nan 8.150 nan 0.000 0.450 334 N N -1.480 116.989 118.700 -0.386 0.000 2.457 334 N HA -0.060 4.683 4.740 0.006 0.000 0.180 334 N C 1.385 176.657 175.510 -0.397 0.000 1.050 334 N CA 0.932 53.596 53.050 -0.643 0.000 0.906 334 N CB -0.503 37.169 38.487 -1.358 0.000 0.968 334 N HN 0.610 nan 8.380 nan 0.000 0.445 335 C N 0.577 119.792 119.300 -0.142 0.000 2.448 335 C HA 0.047 4.510 4.460 0.006 0.000 0.280 335 C C 2.147 177.179 174.990 0.071 0.000 1.398 335 C CA 0.563 59.636 59.018 0.092 0.000 1.774 335 C CB -0.762 27.025 27.740 0.079 0.000 1.888 335 C HN 0.439 nan 8.230 nan 0.000 0.519 336 Q N 0.536 120.363 119.800 0.046 0.000 2.123 336 Q HA 0.039 4.382 4.340 0.006 0.000 0.196 336 Q C 2.567 178.624 176.000 0.094 0.000 0.958 336 Q CA 1.379 57.245 55.803 0.105 0.000 0.841 336 Q CB -0.409 28.455 28.738 0.209 0.000 0.915 336 Q HN 0.726 nan 8.270 nan 0.000 0.455 337 A N 1.574 124.394 122.820 -0.001 0.000 1.972 337 A HA -0.093 4.231 4.320 0.006 0.000 0.219 337 A C 2.299 179.909 177.584 0.045 0.000 1.169 337 A CA 1.613 53.630 52.037 -0.033 0.000 0.635 337 A CB -0.561 18.323 19.000 -0.193 0.000 0.810 337 A HN 0.371 nan 8.150 nan 0.000 0.446 338 A N -1.125 121.749 122.820 0.091 0.000 1.968 338 A HA -0.026 4.297 4.320 0.006 0.000 0.217 338 A C 1.995 179.643 177.584 0.107 0.000 1.169 338 A CA 1.440 53.568 52.037 0.152 0.000 0.638 338 A CB -0.170 18.971 19.000 0.234 0.000 0.812 338 A HN 0.248 nan 8.150 nan 0.000 0.446 339 K N -1.136 119.318 120.400 0.090 0.000 2.426 339 K HA 0.100 4.423 4.320 0.006 0.000 0.193 339 K C 1.183 177.823 176.600 0.067 0.000 1.028 339 K CA 0.688 57.018 56.287 0.072 0.000 1.047 339 K CB -0.279 32.261 32.500 0.067 0.000 0.821 339 K HN 0.657 nan 8.250 nan 0.000 0.513 340 G N 2.119 110.966 108.800 0.077 0.000 2.233 340 G HA2 -0.317 3.646 3.960 0.006 0.000 0.270 340 G HA3 -0.317 3.646 3.960 0.006 0.000 0.270 340 G C 0.341 175.289 174.900 0.079 0.000 1.011 340 G CA 0.698 45.844 45.100 0.076 0.000 0.762 340 G HN 0.473 nan 8.290 nan 0.000 0.511 341 Q N -1.294 118.560 119.800 0.092 0.000 2.186 341 Q HA 0.334 4.677 4.340 0.006 0.000 0.241 341 Q C 0.010 176.066 176.000 0.093 0.000 0.849 341 Q CA -0.553 55.292 55.803 0.070 0.000 1.053 341 Q CB 0.681 29.448 28.738 0.049 0.000 1.146 341 Q HN 0.584 nan 8.270 nan 0.000 0.475 342 Y N 0.501 120.801 120.300 -0.001 0.000 2.304 342 Y HA 0.350 4.904 4.550 0.006 0.000 0.328 342 Y C -0.565 175.339 175.900 0.006 0.000 1.123 342 Y CA -0.592 57.504 58.100 -0.007 0.000 1.218 342 Y CB 0.802 39.254 38.460 -0.013 0.000 1.207 342 Y HN -0.212 nan 8.280 nan 0.000 0.495 343 V N 6.346 125.877 119.914 -0.638 0.000 2.588 343 V HA 0.183 4.307 4.120 0.006 0.000 0.304 343 V C 0.012 175.709 176.094 -0.661 0.000 1.042 343 V CA -0.994 61.055 62.300 -0.418 0.000 0.877 343 V CB 1.288 32.968 31.823 -0.239 0.000 0.996 343 V HN 0.832 nan 8.190 nan 0.000 0.425 344 H N 0.000 118.880 119.070 -0.317 0.000 2.539 344 H HA 0.000 4.559 4.556 0.006 0.000 0.296 344 H CA 0.000 55.955 56.048 -0.156 0.000 1.023 344 H CB 0.000 29.772 29.762 0.017 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496