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 2v43_1_C DATA FIRST_RESID 26 DATA SEQUENCE ASGALLQQMN LASQSLNYEL SFISINKQGV ESLRYRHARL DNRPLAQLLQ DATA SEQUENCE MDGPRREVVQ RGNEISYFEP GLEPFTLNGD YIVDSLPSLI YTDFKRLSPY DATA SEQUENCE YDFISVGRTR IADRLCEVIR VVARDGTRYS YIVWMDTESK LPMRVDLLDR DATA SEQUENCE DGETLEQFRV IAFNVNQXXS SSMQTLAKAX XXXXXXXXXX XXXKFSWTPT DATA SEQUENCE WLPQGFSEVS SSRRPLPTMD NMPIESRLYS DGLFSFSVNV NRATPSSTDQ DATA SEQUENCE MLRTGRRTVS TSVRDNAEIT IVGELPPQTA KRIAENIKFG AA 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.548 177.584 -0.060 0.000 1.274 26 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 26 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 27 S N 0.756 116.434 115.700 -0.037 0.000 2.399 27 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 27 S C 1.932 176.405 174.600 -0.212 0.000 1.022 27 S CA 1.729 59.877 58.200 -0.087 0.000 0.983 27 S CB -0.386 62.815 63.200 0.001 0.000 0.803 27 S HN 0.966 nan 8.310 nan 0.000 0.480 28 G N 1.221 109.949 108.800 -0.121 0.000 2.402 28 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 28 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 28 G C 1.536 176.236 174.900 -0.333 0.000 1.162 28 G CA 0.806 45.720 45.100 -0.309 0.000 0.777 28 G HN 0.570 nan 8.290 nan 0.000 0.539 29 A N 0.649 123.357 122.820 -0.188 0.000 1.930 29 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 29 A C 2.343 179.796 177.584 -0.217 0.000 1.175 29 A CA 1.079 53.017 52.037 -0.164 0.000 0.627 29 A CB -0.276 18.666 19.000 -0.097 0.000 0.815 29 A HN 0.271 nan 8.150 nan 0.000 0.443 30 L N -0.465 120.612 121.223 -0.244 0.000 2.046 30 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 30 L C 2.528 179.166 176.870 -0.387 0.000 1.077 30 L CA 1.523 56.205 54.840 -0.263 0.000 0.747 30 L CB -1.654 40.266 42.059 -0.232 0.000 0.896 30 L HN 0.385 nan 8.230 nan 0.000 0.432 31 L N -0.850 120.011 121.223 -0.603 0.000 2.093 31 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 31 L C 2.700 179.082 176.870 -0.814 0.000 1.085 31 L CA 0.977 55.219 54.840 -0.997 0.000 0.755 31 L CB -0.400 40.573 42.059 -1.810 0.000 0.904 31 L HN 0.324 nan 8.230 nan 0.000 0.435 32 Q N -0.523 118.976 119.800 -0.502 0.000 2.119 32 Q HA -0.241 4.099 4.340 -0.000 0.000 0.201 32 Q C 2.267 178.174 176.000 -0.156 0.000 0.972 32 Q CA 1.371 57.065 55.803 -0.182 0.000 0.847 32 Q CB -0.079 28.593 28.738 -0.110 0.000 0.903 32 Q HN 0.547 nan 8.270 nan 0.000 0.433 33 Q N 0.061 119.747 119.800 -0.190 0.000 2.119 33 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 33 Q C 2.037 177.939 176.000 -0.165 0.000 0.972 33 Q CA 1.120 56.834 55.803 -0.148 0.000 0.847 33 Q CB -0.106 28.549 28.738 -0.138 0.000 0.903 33 Q HN 0.428 nan 8.270 nan 0.000 0.433 34 M N 0.750 120.213 119.600 -0.229 0.000 2.086 34 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 34 M C 1.795 177.961 176.300 -0.224 0.000 1.067 34 M CA 1.925 57.077 55.300 -0.246 0.000 1.116 34 M CB -0.131 32.279 32.600 -0.316 0.000 1.348 34 M HN 0.142 nan 8.290 nan 0.000 0.407 35 N N 0.274 118.867 118.700 -0.177 0.000 2.043 35 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 35 N C 1.561 177.003 175.510 -0.113 0.000 1.037 35 N CA 2.028 54.999 53.050 -0.131 0.000 0.851 35 N CB -0.383 38.103 38.487 -0.002 0.000 1.027 35 N HN 0.451 nan 8.380 nan 0.000 0.422 36 L N -0.452 120.724 121.223 -0.079 0.000 2.093 36 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 36 L C 2.530 179.379 176.870 -0.036 0.000 1.085 36 L CA 0.994 55.809 54.840 -0.041 0.000 0.755 36 L CB -0.671 41.369 42.059 -0.031 0.000 0.904 36 L HN 0.282 nan 8.230 nan 0.000 0.435 37 A N -0.269 122.506 122.820 -0.074 0.000 1.933 37 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 37 A C 2.475 180.017 177.584 -0.071 0.000 1.175 37 A CA 2.006 54.000 52.037 -0.071 0.000 0.628 37 A CB -0.543 18.384 19.000 -0.122 0.000 0.814 37 A HN 0.387 nan 8.150 nan 0.000 0.444 38 S N -0.317 115.300 115.700 -0.138 0.000 2.447 38 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 38 S C 1.897 176.453 174.600 -0.074 0.000 1.006 38 S CA 1.209 59.336 58.200 -0.123 0.000 0.957 38 S CB -0.122 62.923 63.200 -0.260 0.000 0.773 38 S HN 0.610 nan 8.310 nan 0.000 0.507 39 Q N 0.495 120.278 119.800 -0.030 0.000 2.349 39 Q HA 0.152 4.492 4.340 -0.000 0.000 0.209 39 Q C 2.257 178.389 176.000 0.220 0.000 0.920 39 Q CA 1.134 56.962 55.803 0.043 0.000 0.901 39 Q CB -0.072 28.713 28.738 0.078 0.000 1.021 39 Q HN 0.673 nan 8.270 nan 0.000 0.519 40 S N -1.065 114.745 115.700 0.183 0.000 2.514 40 S HA 0.216 4.686 4.470 -0.000 0.000 0.223 40 S C 1.001 175.737 174.600 0.228 0.000 1.046 40 S CA -0.307 58.006 58.200 0.187 0.000 0.914 40 S CB 0.070 63.331 63.200 0.103 0.000 0.807 40 S HN 0.062 nan 8.310 nan 0.000 0.497 41 L N 2.519 123.920 121.223 0.295 0.000 2.439 41 L HA 0.436 4.776 4.340 -0.000 0.000 0.261 41 L C -0.531 176.615 176.870 0.460 0.000 1.153 41 L CA -0.767 54.277 54.840 0.340 0.000 0.808 41 L CB 0.266 42.515 42.059 0.316 0.000 1.126 41 L HN 0.174 nan 8.230 nan 0.000 0.460 42 N N 1.556 120.437 118.700 0.301 0.000 2.425 42 N HA 0.511 5.251 4.740 -0.000 0.000 0.268 42 N C -1.148 174.516 175.510 0.256 0.000 0.991 42 N CA -0.340 52.807 53.050 0.163 0.000 0.931 42 N CB 1.281 39.796 38.487 0.047 0.000 1.130 42 N HN 0.468 nan 8.380 nan 0.000 0.493 43 Y N -1.646 118.722 120.300 0.113 0.000 2.656 43 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 43 Y C -1.098 174.869 175.900 0.112 0.000 1.179 43 Y CA -1.244 56.928 58.100 0.122 0.000 1.050 43 Y CB 1.458 40.043 38.460 0.208 0.000 1.308 43 Y HN 0.357 nan 8.280 nan 0.000 0.456 44 E N 2.209 122.592 120.200 0.306 0.000 2.246 44 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 44 E C -2.199 174.644 176.600 0.404 0.000 0.880 44 E CA -0.848 55.694 56.400 0.237 0.000 0.762 44 E CB 1.731 31.491 29.700 0.101 0.000 1.180 44 E HN 0.810 nan 8.360 nan 0.000 0.416 45 L N 3.123 124.631 121.223 0.475 0.000 2.349 45 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 45 L C -0.477 176.664 176.870 0.451 0.000 0.996 45 L CA -0.842 54.301 54.840 0.505 0.000 0.825 45 L CB 2.040 44.454 42.059 0.592 0.000 1.243 45 L HN 0.429 nan 8.230 nan 0.000 0.412 46 S N 3.998 119.871 115.700 0.289 0.000 2.430 46 S HA 0.641 5.111 4.470 -0.000 0.000 0.289 46 S C -0.522 174.176 174.600 0.164 0.000 1.143 46 S CA -0.464 57.826 58.200 0.150 0.000 1.067 46 S CB 0.123 63.369 63.200 0.077 0.000 0.964 46 S HN 0.433 nan 8.310 nan 0.000 0.485 47 F N 1.437 121.378 119.950 -0.015 0.000 2.650 47 F HA 0.840 5.367 4.527 -0.001 0.000 0.320 47 F C -0.927 174.804 175.800 -0.114 0.000 1.091 47 F CA -1.743 56.163 58.000 -0.157 0.000 0.962 47 F CB 0.963 39.747 39.000 -0.360 0.000 1.363 47 F HN 0.428 nan 8.300 nan 0.000 0.482 48 I N 0.566 121.152 120.570 0.027 0.000 2.603 48 I HA 0.782 4.952 4.170 -0.000 0.000 0.300 48 I C -0.755 175.469 176.117 0.178 0.000 1.017 48 I CA -0.924 60.382 61.300 0.011 0.000 1.098 48 I CB 2.131 40.115 38.000 -0.025 0.000 1.279 48 I HN 0.773 nan 8.210 nan 0.000 0.437 49 S N 6.368 122.176 115.700 0.180 0.000 2.530 49 S HA 0.678 5.148 4.470 -0.000 0.000 0.322 49 S C -0.772 173.911 174.600 0.139 0.000 1.085 49 S CA -0.630 57.716 58.200 0.243 0.000 1.096 49 S CB 0.568 63.969 63.200 0.336 0.000 0.988 49 S HN 0.597 nan 8.310 nan 0.000 0.466 50 I N 4.606 125.249 120.570 0.121 0.000 2.377 50 I HA 0.503 4.672 4.170 -0.000 0.000 0.293 50 I C 0.003 176.172 176.117 0.086 0.000 0.987 50 I CA -0.559 60.789 61.300 0.079 0.000 1.185 50 I CB 1.316 39.345 38.000 0.049 0.000 1.341 50 I HN 0.895 nan 8.210 nan 0.000 0.455 51 N N 2.326 121.067 118.700 0.069 0.000 3.418 51 N HA 0.296 5.035 4.740 -0.000 0.000 0.316 51 N C 0.076 175.611 175.510 0.042 0.000 1.601 51 N CA -0.964 52.121 53.050 0.059 0.000 0.805 51 N CB 0.672 39.202 38.487 0.070 0.000 1.873 51 N HN -0.021 nan 8.380 nan 0.000 0.615 52 K N -0.842 119.579 120.400 0.035 0.000 2.362 52 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 52 K C 1.229 177.847 176.600 0.030 0.000 1.046 52 K CA 1.192 57.496 56.287 0.028 0.000 0.952 52 K CB -0.675 31.839 32.500 0.022 0.000 0.753 52 K HN 0.503 nan 8.250 nan 0.000 0.466 53 Q N -0.911 118.911 119.800 0.037 0.000 2.331 53 Q HA 0.255 4.595 4.340 -0.000 0.000 0.203 53 Q C 1.353 177.374 176.000 0.034 0.000 0.944 53 Q CA 1.048 56.873 55.803 0.037 0.000 0.892 53 Q CB 0.423 29.187 28.738 0.044 0.000 0.983 53 Q HN 0.512 nan 8.270 nan 0.000 0.482 54 G N -0.755 108.066 108.800 0.036 0.000 2.302 54 G HA2 0.077 4.037 3.960 -0.000 0.000 0.264 54 G HA3 0.077 4.037 3.960 -0.000 0.000 0.264 54 G C -1.655 173.267 174.900 0.035 0.000 1.335 54 G CA -0.493 44.626 45.100 0.031 0.000 0.982 54 G HN -0.052 nan 8.290 nan 0.000 0.473 55 V N 0.320 120.250 119.914 0.027 0.000 2.409 55 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 55 V C -0.185 175.920 176.094 0.018 0.000 1.020 55 V CA -0.427 61.888 62.300 0.024 0.000 0.848 55 V CB 1.298 33.127 31.823 0.010 0.000 0.990 55 V HN 0.859 nan 8.190 nan 0.000 0.430 56 E N 2.560 122.775 120.200 0.025 0.000 2.171 56 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 56 E C -0.377 176.194 176.600 -0.048 0.000 0.916 56 E CA -0.443 55.961 56.400 0.007 0.000 0.774 56 E CB 2.132 31.855 29.700 0.039 0.000 1.128 56 E HN 0.789 nan 8.360 nan 0.000 0.403 57 S N 4.191 119.845 115.700 -0.077 0.000 2.452 57 S HA 0.518 4.988 4.470 -0.000 0.000 0.284 57 S C -0.689 173.778 174.600 -0.221 0.000 1.171 57 S CA -0.680 57.432 58.200 -0.146 0.000 1.064 57 S CB 0.209 63.353 63.200 -0.094 0.000 0.967 57 S HN 0.450 nan 8.310 nan 0.000 0.484 58 L N 2.889 123.837 121.223 -0.458 0.000 2.371 58 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 58 L C -0.012 176.538 176.870 -0.533 0.000 1.006 58 L CA -0.514 53.986 54.840 -0.566 0.000 0.818 58 L CB 1.995 43.472 42.059 -0.971 0.000 1.354 58 L HN 0.589 nan 8.230 nan 0.000 0.415 59 R N 1.223 121.610 120.500 -0.189 0.000 2.561 59 R HA 0.457 4.797 4.340 -0.000 0.000 0.297 59 R C -1.999 174.458 176.300 0.260 0.000 0.969 59 R CA -0.559 55.561 56.100 0.034 0.000 0.879 59 R CB 1.865 32.179 30.300 0.025 0.000 1.178 59 R HN 0.542 nan 8.270 nan 0.000 0.445 60 Y N 3.905 124.394 120.300 0.315 0.000 2.331 60 Y HA 0.458 5.007 4.550 -0.001 0.000 0.334 60 Y C -1.007 175.013 175.900 0.199 0.000 0.960 60 Y CA -0.748 57.547 58.100 0.326 0.000 1.130 60 Y CB 1.251 40.024 38.460 0.521 0.000 1.164 60 Y HN 0.500 nan 8.280 nan 0.000 0.458 61 R N 4.208 124.419 120.500 -0.481 0.000 2.514 61 R HA 0.382 4.722 4.340 -0.000 0.000 0.301 61 R C -1.583 174.213 176.300 -0.839 0.000 0.962 61 R CA -1.011 54.798 56.100 -0.485 0.000 0.882 61 R CB 1.574 31.711 30.300 -0.271 0.000 1.143 61 R HN 0.756 nan 8.270 nan 0.000 0.452 62 H N 0.492 119.030 119.070 -0.886 0.000 2.717 62 H HA 0.715 5.271 4.556 -0.000 0.000 0.366 62 H C -1.687 173.362 175.328 -0.464 0.000 1.132 62 H CA -0.427 55.172 56.048 -0.749 0.000 1.180 62 H CB 1.901 31.157 29.762 -0.844 0.000 1.678 62 H HN 0.764 nan 8.280 nan 0.000 0.537 63 A N 4.048 126.360 122.820 -0.846 0.000 2.606 63 A HA 0.640 4.960 4.320 -0.000 0.000 0.293 63 A C -1.272 176.038 177.584 -0.456 0.000 1.082 63 A CA -0.917 50.852 52.037 -0.448 0.000 0.685 63 A CB 1.732 20.572 19.000 -0.267 0.000 1.284 63 A HN 0.727 nan 8.150 nan 0.000 0.408 64 R N 0.573 120.976 120.500 -0.162 0.000 2.337 64 R HA 0.507 4.847 4.340 -0.000 0.000 0.319 64 R C -1.804 174.464 176.300 -0.054 0.000 0.954 64 R CA -0.655 55.401 56.100 -0.073 0.000 0.840 64 R CB 1.591 31.913 30.300 0.036 0.000 1.164 64 R HN 0.508 nan 8.270 nan 0.000 0.472 65 L N 3.940 125.126 121.223 -0.061 0.000 2.319 65 L HA 0.294 4.634 4.340 -0.000 0.000 0.281 65 L C -0.487 176.369 176.870 -0.024 0.000 1.005 65 L CA 0.140 54.955 54.840 -0.041 0.000 0.828 65 L CB 1.136 43.164 42.059 -0.053 0.000 1.227 65 L HN 0.647 nan 8.230 nan 0.000 0.415 66 D N 4.158 124.550 120.400 -0.012 0.000 2.723 66 D HA -0.273 4.366 4.640 -0.000 0.000 0.236 66 D C 0.759 177.060 176.300 0.002 0.000 1.138 66 D CA 1.266 55.263 54.000 -0.005 0.000 0.676 66 D CB -1.330 39.465 40.800 -0.008 0.000 1.069 66 D HN 1.132 nan 8.370 nan 0.000 0.430 67 N N -0.685 118.020 118.700 0.008 0.000 2.782 67 N HA -0.299 4.441 4.740 -0.000 0.000 0.251 67 N C 0.331 175.853 175.510 0.021 0.000 1.101 67 N CA 1.850 54.912 53.050 0.020 0.000 0.764 67 N CB -1.409 nan 38.487 nan 0.000 1.122 67 N HN 0.667 nan 8.380 nan 0.000 0.561 68 R N 0.345 120.850 120.500 0.008 0.000 2.480 68 R HA 0.476 4.815 4.340 -0.000 0.000 0.306 68 R C -3.090 173.201 176.300 -0.016 0.000 0.958 68 R CA -1.606 54.495 56.100 0.003 0.000 0.861 68 R CB 1.917 32.211 30.300 -0.010 0.000 1.171 68 R HN 0.249 nan 8.270 nan 0.000 0.445 69 P HA 0.109 nan 4.420 nan 0.000 0.271 69 P C -1.085 176.154 177.300 -0.102 0.000 1.220 69 P CA -0.362 62.728 63.100 -0.016 0.000 0.768 69 P CB 0.929 32.719 31.700 0.151 0.000 0.848 70 L N 3.295 124.353 121.223 -0.275 0.000 2.365 70 L HA 0.795 5.135 4.340 -0.000 0.000 0.273 70 L C -0.050 176.627 176.870 -0.321 0.000 1.000 70 L CA -0.504 54.195 54.840 -0.235 0.000 0.819 70 L CB 1.665 43.596 42.059 -0.214 0.000 1.284 70 L HN 0.559 nan 8.230 nan 0.000 0.418 71 A N 3.076 125.788 122.820 -0.180 0.000 2.594 71 A HA 0.766 5.085 4.320 -0.000 0.000 0.295 71 A C -1.705 175.792 177.584 -0.146 0.000 1.071 71 A CA -0.506 51.411 52.037 -0.200 0.000 0.685 71 A CB 2.087 21.119 19.000 0.054 0.000 1.285 71 A HN 0.543 nan 8.150 nan 0.000 0.405 72 Q N 1.256 120.927 119.800 -0.215 0.000 2.305 72 Q HA 0.576 4.916 4.340 -0.000 0.000 0.271 72 Q C -2.452 173.565 176.000 0.029 0.000 1.046 72 Q CA -0.660 55.088 55.803 -0.092 0.000 0.798 72 Q CB 1.897 30.559 28.738 -0.126 0.000 1.286 72 Q HN 0.903 nan 8.270 nan 0.000 0.435 73 L N 5.230 126.547 121.223 0.156 0.000 2.294 73 L HA 0.462 4.802 4.340 -0.000 0.000 0.283 73 L C -1.749 175.201 176.870 0.132 0.000 1.015 73 L CA -0.498 54.502 54.840 0.267 0.000 0.831 73 L CB 1.301 43.566 42.059 0.342 0.000 1.217 73 L HN 0.662 nan 8.230 nan 0.000 0.420 74 L N 4.330 125.609 121.223 0.093 0.000 2.317 74 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 74 L C -0.584 176.296 176.870 0.016 0.000 1.024 74 L CA 0.082 54.943 54.840 0.036 0.000 0.810 74 L CB 1.659 43.717 42.059 -0.001 0.000 1.240 74 L HN 0.755 nan 8.230 nan 0.000 0.427 75 Q N 4.051 123.863 119.800 0.019 0.000 2.322 75 Q HA 0.342 4.682 4.340 -0.000 0.000 0.265 75 Q C -0.601 175.397 176.000 -0.004 0.000 0.985 75 Q CA -0.549 55.256 55.803 0.004 0.000 0.849 75 Q CB 1.501 30.263 28.738 0.040 0.000 1.274 75 Q HN 0.776 nan 8.270 nan 0.000 0.449 76 M N 1.378 120.963 119.600 -0.024 0.000 2.279 76 M HA 0.257 4.737 4.480 -0.000 0.000 0.278 76 M C -0.921 175.366 176.300 -0.022 0.000 1.142 76 M CA 0.512 55.791 55.300 -0.035 0.000 1.119 76 M CB 0.589 33.150 32.600 -0.066 0.000 1.741 76 M HN 0.512 nan 8.290 nan 0.000 0.601 77 D N 0.008 120.398 120.400 -0.017 0.000 2.342 77 D HA 0.622 5.262 4.640 -0.000 0.000 0.243 77 D C 0.747 177.051 176.300 0.005 0.000 1.019 77 D CA 0.574 54.570 54.000 -0.007 0.000 0.864 77 D CB 1.526 42.320 40.800 -0.010 0.000 1.315 77 D HN 0.341 nan 8.370 nan 0.000 0.468 78 G N 1.753 110.558 108.800 0.009 0.000 2.525 78 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.248 78 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.248 78 G C -2.151 172.763 174.900 0.022 0.000 1.238 78 G CA -0.713 44.397 45.100 0.017 0.000 0.926 78 G HN 0.595 nan 8.290 nan 0.000 0.574 79 P HA 0.263 nan 4.420 nan 0.000 0.268 79 P C -0.046 177.280 177.300 0.044 0.000 1.205 79 P CA -0.181 62.943 63.100 0.039 0.000 0.771 79 P CB 0.489 32.218 31.700 0.048 0.000 0.858 80 R N 3.407 123.935 120.500 0.046 0.000 3.688 80 R HA 0.084 4.424 4.340 -0.000 0.000 0.194 80 R C 0.131 176.476 176.300 0.074 0.000 1.677 80 R CA -0.216 55.911 56.100 0.045 0.000 1.351 80 R CB -0.286 30.032 30.300 0.031 0.000 1.338 80 R HN 0.388 nan 8.270 nan 0.000 0.731 81 R N 1.970 122.520 120.500 0.084 0.000 2.298 81 R HA 0.092 4.432 4.340 -0.000 0.000 0.310 81 R C -0.327 176.041 176.300 0.112 0.000 1.068 81 R CA 0.115 56.288 56.100 0.122 0.000 0.957 81 R CB 1.131 31.507 30.300 0.126 0.000 1.003 81 R HN 0.481 nan 8.270 nan 0.000 0.454 82 E N 2.452 122.741 120.200 0.148 0.000 2.293 82 E HA 0.346 4.695 4.350 -0.000 0.000 0.270 82 E C -1.519 175.168 176.600 0.144 0.000 0.879 82 E CA -0.785 55.675 56.400 0.099 0.000 0.756 82 E CB 2.121 31.809 29.700 -0.019 0.000 1.208 82 E HN 0.211 nan 8.360 nan 0.000 0.428 83 V N 4.156 124.106 119.914 0.060 0.000 2.487 83 V HA 0.430 4.549 4.120 -0.000 0.000 0.298 83 V C -0.163 175.901 176.094 -0.049 0.000 1.028 83 V CA -0.832 61.425 62.300 -0.071 0.000 0.860 83 V CB 1.318 33.046 31.823 -0.159 0.000 0.991 83 V HN 0.532 nan 8.190 nan 0.000 0.427 84 V N 2.229 122.104 119.914 -0.065 0.000 2.715 84 V HA 0.750 4.870 4.120 -0.000 0.000 0.310 84 V C -0.646 175.408 176.094 -0.065 0.000 1.054 84 V CA -0.605 61.669 62.300 -0.044 0.000 0.928 84 V CB 1.786 33.596 31.823 -0.021 0.000 1.007 84 V HN 0.960 nan 8.190 nan 0.000 0.437 85 Q N 3.016 122.795 119.800 -0.034 0.000 2.331 85 Q HA 0.560 4.900 4.340 -0.000 0.000 0.267 85 Q C -1.065 174.918 176.000 -0.028 0.000 1.006 85 Q CA -0.785 55.005 55.803 -0.022 0.000 0.818 85 Q CB 1.972 30.733 28.738 0.038 0.000 1.276 85 Q HN 0.873 nan 8.270 nan 0.000 0.450 86 R N 2.787 123.272 120.500 -0.024 0.000 2.412 86 R HA 0.337 4.677 4.340 -0.000 0.000 0.304 86 R C 0.365 176.658 176.300 -0.012 0.000 1.066 86 R CA 0.525 56.610 56.100 -0.024 0.000 0.923 86 R CB 1.384 31.672 30.300 -0.020 0.000 1.156 86 R HN 1.066 nan 8.270 nan 0.000 0.513 87 G N 3.429 112.225 108.800 -0.006 0.000 3.581 87 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.336 87 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.336 87 G C 0.661 175.570 174.900 0.015 0.000 1.259 87 G CA 1.218 46.323 45.100 0.009 0.000 1.001 87 G HN 0.599 nan 8.290 nan 0.000 0.662 88 N N 1.088 119.790 118.700 0.004 0.000 2.118 88 N HA 0.487 5.227 4.740 -0.000 0.000 0.226 88 N C 0.227 175.730 175.510 -0.011 0.000 1.305 88 N CA 1.671 54.720 53.050 -0.002 0.000 0.890 88 N CB 0.710 39.198 38.487 0.001 0.000 1.118 88 N HN 1.044 nan 8.380 nan 0.000 0.511 89 E N 0.424 120.616 120.200 -0.013 0.000 2.359 89 E HA 0.721 5.071 4.350 -0.000 0.000 0.266 89 E C -0.921 175.652 176.600 -0.045 0.000 0.920 89 E CA -0.480 55.907 56.400 -0.021 0.000 0.788 89 E CB 1.602 31.298 29.700 -0.007 0.000 1.279 89 E HN 0.111 nan 8.360 nan 0.000 0.438 90 I N 1.825 122.343 120.570 -0.086 0.000 2.538 90 I HA 0.110 4.280 4.170 -0.000 0.000 0.244 90 I C -0.906 175.034 176.117 -0.296 0.000 1.500 90 I CA -0.507 60.690 61.300 -0.172 0.000 1.019 90 I CB 0.583 38.525 38.000 -0.097 0.000 1.507 90 I HN 0.432 nan 8.210 nan 0.000 0.476 91 S N 3.921 119.432 115.700 -0.316 0.000 2.451 91 S HA 0.693 5.162 4.470 -0.000 0.000 0.301 91 S C -0.773 173.569 174.600 -0.430 0.000 1.116 91 S CA -0.367 57.651 58.200 -0.303 0.000 1.093 91 S CB 1.279 64.429 63.200 -0.083 0.000 1.017 91 S HN 0.244 nan 8.310 nan 0.000 0.482 92 Y N 1.743 121.749 120.300 -0.490 0.000 2.331 92 Y HA 0.555 5.105 4.550 -0.001 0.000 0.338 92 Y C -0.458 175.239 175.900 -0.338 0.000 0.992 92 Y CA -0.766 57.108 58.100 -0.378 0.000 1.121 92 Y CB 0.780 38.830 38.460 -0.683 0.000 1.184 92 Y HN 0.535 nan 8.280 nan 0.000 0.469 93 F N 1.852 121.831 119.950 0.049 0.000 2.520 93 F HA 0.524 5.051 4.527 0.000 0.000 0.322 93 F C -0.209 175.643 175.800 0.088 0.000 1.103 93 F CA -0.973 57.061 58.000 0.058 0.000 0.926 93 F CB 1.994 41.004 39.000 0.018 0.000 1.154 93 F HN 0.391 nan 8.300 nan 0.000 0.453 94 E N 4.615 124.960 120.200 0.240 0.000 2.397 94 E HA 0.269 4.619 4.350 -0.000 0.000 0.293 94 E C -2.869 173.814 176.600 0.139 0.000 0.930 94 E CA -2.208 54.298 56.400 0.177 0.000 0.793 94 E CB 2.184 31.977 29.700 0.155 0.000 1.259 94 E HN 0.166 nan 8.360 nan 0.000 0.406 95 P HA 0.025 nan 4.420 nan 0.000 0.264 95 P C 0.756 178.100 177.300 0.074 0.000 1.183 95 P CA 1.494 64.648 63.100 0.091 0.000 0.763 95 P CB 0.745 32.487 31.700 0.071 0.000 0.807 96 G N 1.623 110.462 108.800 0.065 0.000 2.363 96 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 96 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 96 G C -0.063 174.866 174.900 0.049 0.000 1.062 96 G CA -0.190 44.940 45.100 0.050 0.000 0.629 96 G HN 0.474 nan 8.290 nan 0.000 0.514 97 L N 0.818 122.078 121.223 0.062 0.000 2.400 97 L HA 0.611 4.950 4.340 -0.000 0.000 0.264 97 L C 0.457 177.364 176.870 0.061 0.000 1.061 97 L CA -0.850 54.026 54.840 0.060 0.000 0.799 97 L CB 0.948 43.052 42.059 0.076 0.000 1.240 97 L HN 0.128 nan 8.230 nan 0.000 0.461 98 E N 1.688 121.922 120.200 0.056 0.000 2.194 98 E HA 0.276 4.626 4.350 -0.000 0.000 0.284 98 E C -2.076 174.572 176.600 0.079 0.000 1.035 98 E CA -1.620 54.808 56.400 0.046 0.000 0.836 98 E CB 0.840 30.557 29.700 0.028 0.000 1.070 98 E HN 0.262 nan 8.360 nan 0.000 0.401 99 P HA 0.019 nan 4.420 nan 0.000 0.265 99 P C -0.722 176.579 177.300 0.002 0.000 1.193 99 P CA 0.325 63.307 63.100 -0.197 0.000 0.765 99 P CB 0.049 31.443 31.700 -0.510 0.000 0.823 100 F N -0.969 118.900 119.950 -0.135 0.000 2.601 100 F HA 0.701 5.227 4.527 -0.001 0.000 0.309 100 F C -0.998 174.826 175.800 0.039 0.000 1.089 100 F CA -0.804 57.170 58.000 -0.042 0.000 0.940 100 F CB 1.361 40.348 39.000 -0.021 0.000 1.273 100 F HN 0.016 nan 8.300 nan 0.000 0.450 101 T N 5.173 119.779 114.554 0.087 0.000 2.792 101 T HA 0.504 4.853 4.350 -0.000 0.000 0.280 101 T C -0.877 173.902 174.700 0.131 0.000 0.990 101 T CA -0.556 61.554 62.100 0.017 0.000 0.960 101 T CB 1.316 70.189 68.868 0.007 0.000 0.939 101 T HN 0.655 nan 8.240 nan 0.000 0.439 102 L N 2.778 124.072 121.223 0.119 0.000 2.298 102 L HA 0.624 4.964 4.340 -0.000 0.000 0.268 102 L C -0.461 176.452 176.870 0.071 0.000 1.010 102 L CA -0.924 54.010 54.840 0.157 0.000 0.812 102 L CB 2.029 44.243 42.059 0.259 0.000 1.331 102 L HN 0.521 nan 8.230 nan 0.000 0.450 103 N N 0.539 119.271 118.700 0.054 0.000 2.456 103 N HA 0.668 5.408 4.740 -0.000 0.000 0.288 103 N C -0.424 175.080 175.510 -0.011 0.000 1.059 103 N CA -0.107 52.952 53.050 0.015 0.000 0.946 103 N CB 1.887 40.380 38.487 0.011 0.000 1.150 103 N HN 0.792 nan 8.380 nan 0.000 0.479 104 G N 0.459 109.233 108.800 -0.043 0.000 2.616 104 G HA2 0.100 4.060 3.960 -0.000 0.000 0.294 104 G HA3 0.100 4.060 3.960 -0.000 0.000 0.294 104 G C -0.296 174.537 174.900 -0.112 0.000 1.489 104 G CA -0.428 44.609 45.100 -0.106 0.000 0.836 104 G HN 0.296 nan 8.290 nan 0.000 0.527 105 D N -0.886 119.411 120.400 -0.172 0.000 2.213 105 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 105 D C 0.622 176.923 176.300 0.002 0.000 0.961 105 D CA 1.797 55.754 54.000 -0.072 0.000 0.853 105 D CB 0.161 40.944 40.800 -0.028 0.000 0.967 105 D HN 0.537 nan 8.370 nan 0.000 0.496 106 Y N -1.920 118.291 120.300 -0.148 0.000 2.829 106 Y HA 0.524 5.074 4.550 0.000 0.000 0.322 106 Y C -0.937 174.915 175.900 -0.079 0.000 1.357 106 Y CA -1.470 56.542 58.100 -0.147 0.000 1.081 106 Y CB 0.592 38.785 38.460 -0.445 0.000 1.339 106 Y HN -0.381 nan 8.280 nan 0.000 0.469 107 I N 2.783 123.494 120.570 0.234 0.000 2.325 107 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 107 I C -0.180 176.086 176.117 0.248 0.000 1.019 107 I CA -0.972 60.425 61.300 0.162 0.000 1.302 107 I CB 1.328 39.460 38.000 0.220 0.000 1.401 107 I HN 0.498 nan 8.210 nan 0.000 0.485 108 V N 6.875 126.870 119.914 0.134 0.000 2.775 108 V HA 0.094 4.214 4.120 -0.000 0.000 0.299 108 V C 0.465 176.688 176.094 0.215 0.000 1.062 108 V CA 0.412 62.829 62.300 0.194 0.000 1.063 108 V CB 0.901 32.781 31.823 0.095 0.000 0.994 108 V HN 0.965 nan 8.190 nan 0.000 0.483 109 D N 2.658 123.189 120.400 0.218 0.000 3.059 109 D HA -0.166 4.474 4.640 -0.000 0.000 0.220 109 D C 1.028 177.479 176.300 0.251 0.000 1.169 109 D CA 1.453 55.582 54.000 0.216 0.000 0.902 109 D CB -1.272 39.653 40.800 0.208 0.000 1.116 109 D HN 0.767 nan 8.370 nan 0.000 0.417 110 S N -1.116 114.704 115.700 0.201 0.000 2.720 110 S HA 0.240 4.710 4.470 -0.000 0.000 0.161 110 S C 0.538 175.090 174.600 -0.079 0.000 0.936 110 S CA -0.324 57.969 58.200 0.155 0.000 1.419 110 S CB 0.260 63.468 63.200 0.013 0.000 0.608 110 S HN 0.049 nan 8.310 nan 0.000 0.465 111 L N 3.003 123.998 121.223 -0.381 0.000 2.456 111 L HA 0.411 4.751 4.340 -0.000 0.000 0.272 111 L C -2.178 174.435 176.870 -0.429 0.000 1.189 111 L CA -1.464 53.025 54.840 -0.584 0.000 0.846 111 L CB -0.427 41.280 42.059 -0.586 0.000 1.111 111 L HN 0.392 nan 8.230 nan 0.000 0.475 112 P HA 0.059 nan 4.420 nan 0.000 0.267 112 P C 0.441 177.565 177.300 -0.293 0.000 1.200 112 P CA -0.052 62.808 63.100 -0.400 0.000 0.772 112 P CB 0.409 31.795 31.700 -0.523 0.000 0.855 113 S N 2.790 118.433 115.700 -0.094 0.000 2.447 113 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 113 S C 1.725 176.206 174.600 -0.198 0.000 1.006 113 S CA 0.376 58.569 58.200 -0.012 0.000 0.957 113 S CB -0.935 62.329 63.200 0.107 0.000 0.773 113 S HN 0.446 nan 8.310 nan 0.000 0.507 114 L N 0.796 121.787 121.223 -0.388 0.000 2.187 114 L HA -0.011 4.329 4.340 -0.000 0.000 0.213 114 L C 1.868 178.464 176.870 -0.457 0.000 1.100 114 L CA 1.600 56.088 54.840 -0.586 0.000 0.765 114 L CB -0.865 40.554 42.059 -1.067 0.000 0.904 114 L HN 0.284 nan 8.230 nan 0.000 0.437 115 I N -0.636 119.602 120.570 -0.553 0.000 2.614 115 I HA -0.256 3.914 4.170 -0.000 0.000 0.258 115 I C 1.347 177.038 176.117 -0.709 0.000 1.189 115 I CA 1.157 62.067 61.300 -0.650 0.000 1.462 115 I CB -0.348 37.112 38.000 -0.899 0.000 1.092 115 I HN 0.205 nan 8.210 nan 0.000 0.442 116 Y N -0.245 119.825 120.300 -0.384 0.000 2.583 116 Y HA 0.235 4.785 4.550 0.001 0.000 0.294 116 Y C 1.068 176.750 175.900 -0.363 0.000 1.170 116 Y CA -0.456 57.430 58.100 -0.357 0.000 1.265 116 Y CB -0.675 37.507 38.460 -0.463 0.000 1.119 116 Y HN -0.130 nan 8.280 nan 0.000 0.522 117 T N 0.541 114.804 114.554 -0.485 0.000 2.913 117 T HA -0.014 4.336 4.350 -0.000 0.000 0.297 117 T C -0.194 174.082 174.700 -0.706 0.000 1.029 117 T CA -0.366 61.264 62.100 -0.783 0.000 1.104 117 T CB 0.619 68.596 68.868 -1.485 0.000 0.964 117 T HN 0.124 nan 8.240 nan 0.000 0.532 118 D N 1.367 121.475 120.400 -0.486 0.000 2.453 118 D HA 0.199 4.839 4.640 -0.000 0.000 0.223 118 D C 0.283 176.376 176.300 -0.346 0.000 1.183 118 D CA -0.539 53.282 54.000 -0.298 0.000 0.933 118 D CB -0.290 40.419 40.800 -0.151 0.000 1.038 118 D HN 0.415 nan 8.370 nan 0.000 0.513 119 F N 1.946 121.780 119.950 -0.194 0.000 2.451 119 F HA -0.035 4.492 4.527 0.000 0.000 0.299 119 F C 2.108 177.866 175.800 -0.070 0.000 1.101 119 F CA 0.584 58.450 58.000 -0.225 0.000 1.436 119 F CB -0.054 38.647 39.000 -0.498 0.000 1.074 119 F HN 0.289 nan 8.300 nan 0.000 0.553 120 K N 0.269 120.711 120.400 0.070 0.000 2.057 120 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 120 K C 2.186 178.794 176.600 0.014 0.000 1.049 120 K CA 1.228 57.545 56.287 0.051 0.000 0.931 120 K CB -0.304 32.208 32.500 0.020 0.000 0.714 120 K HN 0.172 nan 8.250 nan 0.000 0.440 121 R N 0.932 121.413 120.500 -0.031 0.000 2.092 121 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 121 R C 1.971 178.176 176.300 -0.160 0.000 1.119 121 R CA 1.070 57.143 56.100 -0.046 0.000 0.970 121 R CB -0.077 30.202 30.300 -0.035 0.000 0.864 121 R HN 0.062 nan 8.270 nan 0.000 0.440 122 L N 0.786 121.895 121.223 -0.190 0.000 2.217 122 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 122 L C 2.403 178.993 176.870 -0.467 0.000 1.107 122 L CA 1.610 56.218 54.840 -0.388 0.000 0.783 122 L CB -0.425 41.522 42.059 -0.187 0.000 0.919 122 L HN 0.232 nan 8.230 nan 0.000 0.442 123 S N -0.815 114.797 115.700 -0.147 0.000 2.442 123 S HA -0.061 4.408 4.470 -0.000 0.000 0.236 123 S C -0.465 173.993 174.600 -0.237 0.000 1.007 123 S CA 0.643 58.737 58.200 -0.176 0.000 0.965 123 S CB -1.667 61.593 63.200 0.099 0.000 0.773 123 S HN 0.311 nan 8.310 nan 0.000 0.504 124 P HA -0.002 nan 4.420 nan 0.000 0.226 124 P C 0.651 177.935 177.300 -0.027 0.000 1.153 124 P CA 0.826 63.870 63.100 -0.094 0.000 0.777 124 P CB -0.242 31.477 31.700 0.032 0.000 0.794 125 Y N -6.335 113.959 120.300 -0.011 0.000 2.610 125 Y HA 0.448 4.997 4.550 -0.001 0.000 0.254 125 Y C -0.011 175.783 175.900 -0.177 0.000 1.110 125 Y CA -1.271 56.785 58.100 -0.073 0.000 1.238 125 Y CB -0.372 38.047 38.460 -0.067 0.000 1.322 125 Y HN -0.255 nan 8.280 nan 0.000 0.547 126 Y N 2.175 122.278 120.300 -0.328 0.000 2.446 126 Y HA 0.486 5.036 4.550 -0.000 0.000 0.338 126 Y C -0.296 175.245 175.900 -0.599 0.000 1.055 126 Y CA -1.383 56.511 58.100 -0.343 0.000 1.101 126 Y CB 1.239 39.498 38.460 -0.335 0.000 1.221 126 Y HN 0.031 nan 8.280 nan 0.000 0.460 127 D N 2.951 123.184 120.400 -0.279 0.000 2.193 127 D HA 0.255 4.895 4.640 -0.000 0.000 0.244 127 D C -1.162 174.969 176.300 -0.282 0.000 1.064 127 D CA -0.109 53.703 54.000 -0.313 0.000 0.845 127 D CB 1.234 41.973 40.800 -0.102 0.000 1.148 127 D HN 0.332 nan 8.370 nan 0.000 0.464 128 F N 2.061 122.040 119.950 0.048 0.000 2.325 128 F HA 0.403 4.930 4.527 -0.000 0.000 0.369 128 F C 0.466 176.251 175.800 -0.025 0.000 1.095 128 F CA -0.953 57.048 58.000 0.002 0.000 1.082 128 F CB 0.705 39.677 39.000 -0.047 0.000 1.289 128 F HN -0.001 nan 8.300 nan 0.000 0.462 129 I N 2.025 122.671 120.570 0.127 0.000 2.321 129 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 129 I C 0.310 176.427 176.117 0.001 0.000 0.998 129 I CA -0.496 60.830 61.300 0.044 0.000 1.227 129 I CB 1.645 39.662 38.000 0.028 0.000 1.368 129 I HN 0.422 nan 8.210 nan 0.000 0.466 130 S N 4.579 120.269 115.700 -0.017 0.000 2.499 130 S HA 0.218 4.687 4.470 -0.000 0.000 0.275 130 S C 0.391 174.958 174.600 -0.055 0.000 1.257 130 S CA -0.365 57.804 58.200 -0.051 0.000 1.050 130 S CB 1.042 64.215 63.200 -0.045 0.000 0.937 130 S HN 0.526 nan 8.310 nan 0.000 0.490 131 V N 4.955 124.817 119.914 -0.088 0.000 3.380 131 V HA 0.574 4.693 4.120 -0.000 0.000 0.307 131 V C 0.701 176.753 176.094 -0.070 0.000 1.434 131 V CA 1.141 63.394 62.300 -0.078 0.000 1.075 131 V CB -0.649 31.117 31.823 -0.096 0.000 0.954 131 V HN 1.231 nan 8.190 nan 0.000 0.444 132 G N 1.039 109.796 108.800 -0.072 0.000 2.337 132 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.197 132 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.197 132 G C -0.772 174.100 174.900 -0.047 0.000 1.238 132 G CA -0.479 44.594 45.100 -0.045 0.000 1.119 132 G HN 0.462 nan 8.290 nan 0.000 0.514 133 R N -0.629 119.866 120.500 -0.009 0.000 2.725 133 R HA 0.802 5.141 4.340 -0.000 0.000 0.277 133 R C -0.793 175.545 176.300 0.064 0.000 0.987 133 R CA -0.262 55.848 56.100 0.017 0.000 0.901 133 R CB 2.143 32.449 30.300 0.010 0.000 1.207 133 R HN 0.879 nan 8.270 nan 0.000 0.463 134 T N 0.345 114.969 114.554 0.116 0.000 2.731 134 T HA 0.426 4.776 4.350 -0.000 0.000 0.300 134 T C -1.383 173.391 174.700 0.123 0.000 1.283 134 T CA -0.795 61.384 62.100 0.132 0.000 1.005 134 T CB 1.423 70.405 68.868 0.189 0.000 1.420 134 T HN 0.520 nan 8.240 nan 0.000 0.503 135 R N 1.317 121.865 120.500 0.080 0.000 2.368 135 R HA 0.697 5.037 4.340 -0.000 0.000 0.302 135 R C -0.617 175.684 176.300 0.001 0.000 1.002 135 R CA -0.820 55.306 56.100 0.045 0.000 0.929 135 R CB 0.842 31.158 30.300 0.026 0.000 1.073 135 R HN 0.369 nan 8.270 nan 0.000 0.464 136 I N 1.660 122.217 120.570 -0.023 0.000 2.498 136 I HA 0.225 4.394 4.170 -0.000 0.000 0.290 136 I C 0.525 176.608 176.117 -0.057 0.000 1.032 136 I CA -0.656 60.584 61.300 -0.099 0.000 1.073 136 I CB 1.635 39.528 38.000 -0.179 0.000 1.251 136 I HN 0.940 nan 8.210 nan 0.000 0.426 137 A N 4.909 127.699 122.820 -0.050 0.000 2.783 137 A HA -0.246 4.073 4.320 -0.000 0.000 0.292 137 A C 0.878 178.490 177.584 0.046 0.000 1.495 137 A CA 1.373 53.412 52.037 0.003 0.000 0.787 137 A CB -1.912 17.101 19.000 0.022 0.000 1.017 137 A HN 1.030 nan 8.150 nan 0.000 0.516 138 D N -2.741 117.675 120.400 0.027 0.000 3.012 138 D HA -0.184 4.456 4.640 -0.000 0.000 0.222 138 D C 0.055 176.391 176.300 0.060 0.000 1.167 138 D CA 1.943 55.967 54.000 0.039 0.000 0.854 138 D CB -0.359 40.465 40.800 0.040 0.000 1.107 138 D HN 0.827 nan 8.370 nan 0.000 0.421 139 R N 0.468 121.003 120.500 0.059 0.000 2.562 139 R HA 0.393 4.733 4.340 -0.000 0.000 0.298 139 R C -0.136 176.191 176.300 0.044 0.000 0.961 139 R CA -0.994 55.149 56.100 0.071 0.000 0.881 139 R CB 1.425 31.777 30.300 0.087 0.000 1.159 139 R HN 0.171 nan 8.270 nan 0.000 0.450 140 L N 2.708 123.958 121.223 0.045 0.000 2.410 140 L HA 0.179 4.519 4.340 -0.000 0.000 0.273 140 L C -0.582 176.308 176.870 0.034 0.000 1.152 140 L CA 0.359 55.223 54.840 0.040 0.000 0.855 140 L CB 0.534 42.612 42.059 0.032 0.000 1.129 140 L HN 0.628 nan 8.230 nan 0.000 0.463 141 C N 4.093 123.427 119.300 0.056 0.000 2.563 141 C HA 0.410 4.870 4.460 -0.000 0.000 0.314 141 C C -0.043 174.966 174.990 0.031 0.000 1.199 141 C CA -1.080 57.974 59.018 0.061 0.000 1.564 141 C CB 2.078 29.917 27.740 0.165 0.000 2.173 141 C HN 0.666 nan 8.230 nan 0.000 0.485 142 E N 1.585 121.769 120.200 -0.027 0.000 2.289 142 E HA 0.361 4.711 4.350 -0.000 0.000 0.278 142 E C -0.786 175.723 176.600 -0.152 0.000 1.032 142 E CA 0.006 56.358 56.400 -0.080 0.000 0.854 142 E CB 1.413 31.051 29.700 -0.103 0.000 1.046 142 E HN 0.460 nan 8.360 nan 0.000 0.409 143 V N 4.985 124.766 119.914 -0.221 0.000 2.398 143 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 143 V C 0.261 176.154 176.094 -0.335 0.000 1.026 143 V CA -0.584 61.448 62.300 -0.446 0.000 0.868 143 V CB 0.861 32.375 31.823 -0.515 0.000 0.982 143 V HN 0.486 nan 8.190 nan 0.000 0.443 144 I N 4.805 125.160 120.570 -0.359 0.000 2.534 144 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 144 I C -0.139 175.885 176.117 -0.155 0.000 1.077 144 I CA -0.648 60.525 61.300 -0.211 0.000 1.051 144 I CB 2.234 40.117 38.000 -0.195 0.000 1.234 144 I HN 0.494 nan 8.210 nan 0.000 0.425 145 R N 4.868 125.333 120.500 -0.057 0.000 2.297 145 R HA 0.576 4.916 4.340 -0.000 0.000 0.308 145 R C -0.998 175.406 176.300 0.174 0.000 1.029 145 R CA -0.711 55.414 56.100 0.041 0.000 0.929 145 R CB 1.765 32.085 30.300 0.034 0.000 1.046 145 R HN 0.301 nan 8.270 nan 0.000 0.461 146 V N 4.568 124.648 119.914 0.276 0.000 2.313 146 V HA 0.284 4.403 4.120 -0.000 0.000 0.278 146 V C -0.297 176.088 176.094 0.486 0.000 1.017 146 V CA -0.621 61.947 62.300 0.447 0.000 0.823 146 V CB 1.437 33.542 31.823 0.469 0.000 1.010 146 V HN 0.461 nan 8.190 nan 0.000 0.443 147 V N 3.697 123.860 119.914 0.415 0.000 2.638 147 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 147 V C 0.444 176.581 176.094 0.071 0.000 1.052 147 V CA -0.878 61.585 62.300 0.273 0.000 0.885 147 V CB 1.988 33.893 31.823 0.137 0.000 0.999 147 V HN 0.890 nan 8.190 nan 0.000 0.424 148 A N 4.404 127.118 122.820 -0.177 0.000 2.492 148 A HA 0.331 4.651 4.320 -0.000 0.000 0.254 148 A C 1.335 178.797 177.584 -0.203 0.000 1.091 148 A CA -0.044 51.666 52.037 -0.544 0.000 0.768 148 A CB -0.011 18.712 19.000 -0.461 0.000 1.028 148 A HN 0.927 nan 8.150 nan 0.000 0.498 149 R N 1.251 121.644 120.500 -0.179 0.000 2.091 149 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 149 R C 0.829 177.109 176.300 -0.033 0.000 1.136 149 R CA 1.768 57.822 56.100 -0.076 0.000 0.959 149 R CB -0.124 30.145 30.300 -0.051 0.000 0.856 149 R HN 0.943 nan 8.270 nan 0.000 0.437 150 D N -0.690 119.695 120.400 -0.025 0.000 2.336 150 D HA 0.011 4.651 4.640 -0.000 0.000 0.229 150 D C 0.947 177.268 176.300 0.035 0.000 1.061 150 D CA 0.740 54.752 54.000 0.021 0.000 0.875 150 D CB -0.064 40.764 40.800 0.047 0.000 0.904 150 D HN 0.295 nan 8.370 nan 0.000 0.525 151 G N -0.274 108.533 108.800 0.012 0.000 2.198 151 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 151 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 151 G C 0.846 175.763 174.900 0.029 0.000 1.025 151 G CA 0.788 45.901 45.100 0.021 0.000 0.769 151 G HN 0.467 nan 8.290 nan 0.000 0.507 152 T N -1.542 113.034 114.554 0.038 0.000 3.014 152 T HA 0.339 4.689 4.350 -0.000 0.000 0.250 152 T C 1.318 176.007 174.700 -0.020 0.000 1.060 152 T CA 0.985 63.119 62.100 0.057 0.000 1.040 152 T CB 0.121 69.073 68.868 0.140 0.000 0.971 152 T HN 0.499 nan 8.240 nan 0.000 0.497 153 R N -0.332 120.152 120.500 -0.028 0.000 2.919 153 R HA 0.589 4.929 4.340 -0.000 0.000 0.260 153 R C -1.184 175.039 176.300 -0.128 0.000 1.067 153 R CA -0.732 55.279 56.100 -0.149 0.000 1.003 153 R CB 0.468 30.802 30.300 0.057 0.000 1.192 153 R HN 0.078 nan 8.270 nan 0.000 0.488 154 Y N -0.019 120.101 120.300 -0.300 0.000 2.511 154 Y HA 0.171 4.720 4.550 -0.000 0.000 0.347 154 Y C 0.886 176.813 175.900 0.045 0.000 1.257 154 Y CA -0.362 57.602 58.100 -0.227 0.000 1.469 154 Y CB 0.348 38.552 38.460 -0.426 0.000 1.353 154 Y HN 0.551 nan 8.280 nan 0.000 0.617 155 S N -0.250 115.593 115.700 0.238 0.000 2.600 155 S HA 0.690 5.159 4.470 -0.000 0.000 0.300 155 S C -1.481 173.148 174.600 0.047 0.000 1.087 155 S CA -1.076 57.278 58.200 0.258 0.000 0.965 155 S CB 1.261 64.585 63.200 0.206 0.000 1.089 155 S HN 0.409 nan 8.310 nan 0.000 0.496 156 Y N 0.509 120.999 120.300 0.316 0.000 2.376 156 Y HA 0.577 5.126 4.550 -0.000 0.000 0.325 156 Y C 0.324 176.304 175.900 0.133 0.000 1.199 156 Y CA -0.809 57.417 58.100 0.211 0.000 1.206 156 Y CB 1.058 39.618 38.460 0.166 0.000 1.229 156 Y HN 0.697 nan 8.280 nan 0.000 0.480 157 I N 2.632 123.337 120.570 0.226 0.000 2.437 157 I HA 0.541 4.711 4.170 -0.000 0.000 0.298 157 I C -1.263 174.899 176.117 0.074 0.000 0.984 157 I CA -0.763 60.567 61.300 0.051 0.000 1.214 157 I CB 0.770 38.653 38.000 -0.194 0.000 1.365 157 I HN 0.326 nan 8.210 nan 0.000 0.469 158 V N 5.947 125.779 119.914 -0.138 0.000 2.495 158 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 158 V C -0.853 175.116 176.094 -0.209 0.000 1.031 158 V CA -0.680 61.593 62.300 -0.045 0.000 0.871 158 V CB 1.465 33.216 31.823 -0.120 0.000 0.988 158 V HN 0.641 nan 8.190 nan 0.000 0.432 159 W N 5.982 127.264 121.300 -0.031 0.000 2.329 159 W HA 0.670 5.330 4.660 -0.001 0.000 0.312 159 W C -0.173 176.288 176.519 -0.098 0.000 1.054 159 W CA -0.613 56.701 57.345 -0.053 0.000 1.245 159 W CB 1.890 31.330 29.460 -0.033 0.000 1.255 159 W HN 0.692 nan 8.180 nan 0.000 0.436 160 M N 1.093 120.710 119.600 0.028 0.000 2.456 160 M HA 0.411 4.890 4.480 -0.000 0.000 0.324 160 M C -0.515 175.740 176.300 -0.076 0.000 1.124 160 M CA -0.692 54.567 55.300 -0.069 0.000 0.959 160 M CB 1.926 34.436 32.600 -0.150 0.000 1.692 160 M HN 0.113 nan 8.290 nan 0.000 0.444 161 D N 2.396 122.716 120.400 -0.135 0.000 2.472 161 D HA 0.071 4.711 4.640 -0.000 0.000 0.248 161 D C 0.645 176.902 176.300 -0.071 0.000 1.174 161 D CA 0.661 54.587 54.000 -0.122 0.000 0.883 161 D CB 1.216 41.882 40.800 -0.223 0.000 1.149 161 D HN 0.770 nan 8.370 nan 0.000 0.488 162 T N 3.253 117.787 114.554 -0.034 0.000 2.720 162 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 162 T C 1.492 176.180 174.700 -0.019 0.000 1.037 162 T CA 1.289 63.373 62.100 -0.028 0.000 1.144 162 T CB -0.031 68.831 68.868 -0.010 0.000 0.864 162 T HN 0.501 nan 8.240 nan 0.000 0.444 163 E N 0.597 120.802 120.200 0.010 0.000 2.008 163 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 163 E C 2.590 179.200 176.600 0.018 0.000 0.986 163 E CA 1.408 57.822 56.400 0.024 0.000 0.807 163 E CB -0.021 29.715 29.700 0.060 0.000 0.766 163 E HN 0.535 nan 8.360 nan 0.000 0.450 164 S N -0.368 115.356 115.700 0.039 0.000 2.478 164 S HA 0.008 4.478 4.470 -0.000 0.000 0.222 164 S C 0.798 175.365 174.600 -0.055 0.000 1.008 164 S CA 0.278 58.493 58.200 0.026 0.000 0.928 164 S CB 0.239 63.513 63.200 0.123 0.000 0.781 164 S HN 0.107 nan 8.310 nan 0.000 0.518 165 K N -0.083 120.263 120.400 -0.089 0.000 3.512 165 K HA -0.124 4.196 4.320 -0.000 0.000 0.309 165 K C -0.220 176.261 176.600 -0.198 0.000 1.350 165 K CA 0.570 56.773 56.287 -0.140 0.000 0.960 165 K CB -2.603 29.817 32.500 -0.135 0.000 1.290 165 K HN 0.499 nan 8.250 nan 0.000 0.454 166 L N 3.216 124.300 121.223 -0.232 0.000 2.456 166 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 166 L C -1.487 175.212 176.870 -0.286 0.000 1.189 166 L CA -1.484 53.162 54.840 -0.323 0.000 0.846 166 L CB 0.090 41.900 42.059 -0.415 0.000 1.111 166 L HN -0.135 nan 8.230 nan 0.000 0.475 167 P HA 0.039 nan 4.420 nan 0.000 0.271 167 P C -0.110 177.176 177.300 -0.024 0.000 1.220 167 P CA -0.175 62.844 63.100 -0.135 0.000 0.768 167 P CB 1.196 32.774 31.700 -0.203 0.000 0.848 168 M N 1.837 121.450 119.600 0.021 0.000 2.730 168 M HA 0.180 4.660 4.480 -0.000 0.000 0.258 168 M C 0.947 177.256 176.300 0.015 0.000 1.279 168 M CA 0.830 56.106 55.300 -0.040 0.000 1.183 168 M CB 0.058 32.600 32.600 -0.097 0.000 1.291 168 M HN 0.401 nan 8.290 nan 0.000 0.518 169 R N 0.311 120.926 120.500 0.192 0.000 2.566 169 R HA 0.603 4.942 4.340 -0.000 0.000 0.271 169 R C -2.068 174.533 176.300 0.502 0.000 1.071 169 R CA -0.241 55.975 56.100 0.194 0.000 0.915 169 R CB 2.490 32.588 30.300 -0.337 0.000 1.228 169 R HN -0.076 nan 8.270 nan 0.000 0.449 170 V N 3.376 123.589 119.914 0.499 0.000 2.525 170 V HA 0.342 4.462 4.120 -0.000 0.000 0.299 170 V C -1.241 175.113 176.094 0.434 0.000 1.034 170 V CA -0.872 61.687 62.300 0.431 0.000 0.863 170 V CB 1.962 33.882 31.823 0.162 0.000 0.999 170 V HN 0.732 nan 8.190 nan 0.000 0.423 171 D N 3.566 124.267 120.400 0.501 0.000 2.256 171 D HA 0.533 5.173 4.640 -0.000 0.000 0.240 171 D C -0.504 175.977 176.300 0.302 0.000 1.062 171 D CA -0.250 53.970 54.000 0.366 0.000 0.832 171 D CB 2.249 43.270 40.800 0.369 0.000 1.135 171 D HN 0.406 nan 8.370 nan 0.000 0.484 172 L N 3.175 124.494 121.223 0.159 0.000 2.276 172 L HA 0.424 4.764 4.340 -0.000 0.000 0.286 172 L C -1.340 175.474 176.870 -0.094 0.000 1.061 172 L CA -0.189 54.593 54.840 -0.097 0.000 0.807 172 L CB 0.406 42.410 42.059 -0.092 0.000 1.177 172 L HN 0.288 nan 8.230 nan 0.000 0.429 173 L N 4.721 125.876 121.223 -0.113 0.000 2.322 173 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 173 L C 0.207 177.012 176.870 -0.107 0.000 1.014 173 L CA -0.887 53.914 54.840 -0.064 0.000 0.815 173 L CB 1.513 43.589 42.059 0.028 0.000 1.247 173 L HN 0.637 nan 8.230 nan 0.000 0.421 174 D N 1.972 122.283 120.400 -0.148 0.000 2.461 174 D HA -0.097 4.543 4.640 -0.000 0.000 0.231 174 D C 1.017 177.374 176.300 0.095 0.000 1.208 174 D CA 0.496 54.472 54.000 -0.040 0.000 0.879 174 D CB 1.002 41.782 40.800 -0.034 0.000 1.220 174 D HN 0.515 nan 8.370 nan 0.000 0.480 175 R N 1.186 121.780 120.500 0.157 0.000 2.189 175 R HA -0.123 4.217 4.340 -0.000 0.000 0.223 175 R C 0.878 177.215 176.300 0.061 0.000 1.092 175 R CA 0.805 56.966 56.100 0.101 0.000 0.989 175 R CB 0.053 30.400 30.300 0.078 0.000 0.876 175 R HN 0.382 nan 8.270 nan 0.000 0.457 176 D N -0.920 119.511 120.400 0.050 0.000 2.349 176 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 176 D C 1.031 177.350 176.300 0.033 0.000 1.029 176 D CA 0.758 54.778 54.000 0.034 0.000 0.879 176 D CB 0.500 41.316 40.800 0.026 0.000 0.906 176 D HN 0.396 nan 8.370 nan 0.000 0.528 177 G N -0.676 108.146 108.800 0.038 0.000 2.176 177 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 177 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 177 G C 0.449 175.369 174.900 0.033 0.000 0.979 177 G CA 0.431 45.555 45.100 0.040 0.000 0.641 177 G HN 0.631 nan 8.290 nan 0.000 0.530 178 E N 0.592 120.803 120.200 0.018 0.000 2.354 178 E HA 0.614 4.964 4.350 -0.000 0.000 0.269 178 E C 0.646 177.243 176.600 -0.006 0.000 1.036 178 E CA 0.490 56.895 56.400 0.010 0.000 0.876 178 E CB 0.372 30.073 29.700 0.001 0.000 1.009 178 E HN 1.635 nan 8.360 nan 0.000 0.416 179 T N 0.291 114.850 114.554 0.009 0.000 2.832 179 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 179 T C 0.874 175.561 174.700 -0.021 0.000 0.968 179 T CA -0.460 61.644 62.100 0.008 0.000 1.107 179 T CB 0.346 69.244 68.868 0.050 0.000 0.916 179 T HN 0.447 nan 8.240 nan 0.000 0.517 180 L N 1.761 122.950 121.223 -0.057 0.000 2.286 180 L HA 0.444 4.784 4.340 -0.000 0.000 0.203 180 L C 1.077 177.944 176.870 -0.006 0.000 1.068 180 L CA 0.426 55.219 54.840 -0.078 0.000 0.811 180 L CB 0.087 42.020 42.059 -0.211 0.000 0.989 180 L HN 0.692 nan 8.230 nan 0.000 0.467 181 E N -0.533 119.687 120.200 0.034 0.000 2.356 181 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 181 E C -1.208 175.475 176.600 0.138 0.000 0.904 181 E CA -0.462 55.997 56.400 0.098 0.000 0.757 181 E CB 2.643 32.423 29.700 0.133 0.000 1.232 181 E HN -0.075 nan 8.360 nan 0.000 0.442 182 Q N 3.101 122.992 119.800 0.152 0.000 2.323 182 Q HA 0.490 4.830 4.340 -0.000 0.000 0.271 182 Q C -1.877 174.264 176.000 0.234 0.000 1.048 182 Q CA -0.715 55.193 55.803 0.175 0.000 0.792 182 Q CB 1.612 30.405 28.738 0.093 0.000 1.280 182 Q HN 0.608 nan 8.270 nan 0.000 0.441 183 F N 2.868 122.861 119.950 0.071 0.000 2.563 183 F HA 0.750 5.277 4.527 -0.000 0.000 0.316 183 F C -1.232 174.567 175.800 -0.001 0.000 1.076 183 F CA -0.725 57.310 58.000 0.057 0.000 0.921 183 F CB 1.824 40.822 39.000 -0.004 0.000 1.209 183 F HN 0.605 nan 8.300 nan 0.000 0.462 184 R N 5.369 125.334 120.500 -0.892 0.000 3.025 184 R HA 0.298 4.638 4.340 -0.000 0.000 0.235 184 R C -1.949 174.057 176.300 -0.491 0.000 1.493 184 R CA -0.415 55.404 56.100 -0.468 0.000 0.923 184 R CB 0.872 31.036 30.300 -0.228 0.000 1.467 184 R HN 0.788 nan 8.270 nan 0.000 0.395 185 V N 3.448 123.067 119.914 -0.493 0.000 2.715 185 V HA 0.324 4.443 4.120 -0.000 0.000 0.299 185 V C 0.551 176.583 176.094 -0.103 0.000 1.054 185 V CA -0.039 62.131 62.300 -0.217 0.000 1.077 185 V CB 0.908 32.648 31.823 -0.138 0.000 0.972 185 V HN 0.677 nan 8.190 nan 0.000 0.484 186 I N 3.427 123.989 120.570 -0.012 0.000 3.812 186 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 186 I C 0.992 177.140 176.117 0.052 0.000 1.206 186 I CA 1.050 62.349 61.300 -0.002 0.000 1.370 186 I CB -0.108 37.887 38.000 -0.009 0.000 1.328 186 I HN 0.876 nan 8.210 nan 0.000 0.453 187 A N 0.697 123.578 122.820 0.101 0.000 2.515 187 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 187 A C -1.651 176.090 177.584 0.263 0.000 1.094 187 A CA -0.393 51.734 52.037 0.151 0.000 0.718 187 A CB 2.384 21.438 19.000 0.090 0.000 1.307 187 A HN 0.155 nan 8.150 nan 0.000 0.408 188 F N 1.663 121.651 119.950 0.062 0.000 2.639 188 F HA 0.579 5.105 4.527 -0.001 0.000 0.326 188 F C -1.525 174.318 175.800 0.072 0.000 1.150 188 F CA -0.357 57.691 58.000 0.080 0.000 1.057 188 F CB 1.356 40.388 39.000 0.053 0.000 1.300 188 F HN 0.710 nan 8.300 nan 0.000 0.486 189 N N 4.922 123.451 118.700 -0.285 0.000 2.336 189 N HA 0.592 5.331 4.740 -0.000 0.000 0.290 189 N C -2.326 173.057 175.510 -0.211 0.000 1.058 189 N CA -0.467 52.361 53.050 -0.371 0.000 0.865 189 N CB 2.552 40.968 38.487 -0.117 0.000 1.581 189 N HN 0.406 nan 8.380 nan 0.000 0.480 190 V N 3.128 122.877 119.914 -0.274 0.000 2.398 190 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 190 V C -0.507 175.582 176.094 -0.008 0.000 1.026 190 V CA -0.786 61.506 62.300 -0.013 0.000 0.868 190 V CB 0.924 32.756 31.823 0.015 0.000 0.982 190 V HN 0.899 nan 8.190 nan 0.000 0.443 191 N N 3.459 122.188 118.700 0.049 0.000 2.314 191 N HA 0.597 5.337 4.740 -0.000 0.000 0.304 191 N C -0.612 174.917 175.510 0.031 0.000 1.073 191 N CA -0.966 52.096 53.050 0.019 0.000 0.822 191 N CB 1.493 39.980 38.487 0.001 0.000 1.280 191 N HN 0.585 nan 8.380 nan 0.000 0.489 196 S N 1.703 117.372 115.700 -0.052 0.000 2.520 196 S HA 0.101 4.571 4.470 -0.000 0.000 0.219 196 S C 1.692 176.258 174.600 -0.056 0.000 1.028 196 S CA 0.724 58.895 58.200 -0.048 0.000 0.921 196 S CB -0.034 63.143 63.200 -0.039 0.000 0.844 196 S HN 1.069 nan 8.310 nan 0.000 0.495 197 S N 1.790 117.450 115.700 -0.066 0.000 2.436 197 S HA 0.127 4.597 4.470 -0.000 0.000 0.228 197 S C 1.818 176.364 174.600 -0.091 0.000 1.014 197 S CA 0.334 58.487 58.200 -0.078 0.000 0.950 197 S CB -0.488 62.661 63.200 -0.084 0.000 0.784 197 S HN 0.269 nan 8.310 nan 0.000 0.504 198 M N 1.566 121.109 119.600 -0.096 0.000 2.288 198 M HA 0.121 4.601 4.480 -0.000 0.000 0.266 198 M C 2.280 178.529 176.300 -0.084 0.000 1.072 198 M CA 1.063 56.299 55.300 -0.107 0.000 1.132 198 M CB -1.461 31.064 32.600 -0.126 0.000 1.386 198 M HN 0.446 nan 8.290 nan 0.000 0.432 199 Q N -0.580 119.179 119.800 -0.068 0.000 2.226 199 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 199 Q C 1.738 177.709 176.000 -0.049 0.000 0.975 199 Q CA 1.773 57.544 55.803 -0.053 0.000 0.866 199 Q CB -0.143 28.569 28.738 -0.044 0.000 0.915 199 Q HN 0.515 nan 8.270 nan 0.000 0.440 200 T N 0.633 115.153 114.554 -0.056 0.000 2.978 200 T HA 0.003 4.353 4.350 -0.000 0.000 0.262 200 T C 1.730 176.397 174.700 -0.054 0.000 1.063 200 T CA 0.285 62.354 62.100 -0.052 0.000 1.140 200 T CB 0.023 68.856 68.868 -0.058 0.000 0.886 200 T HN 0.186 nan 8.240 nan 0.000 0.470 201 L N 0.894 122.077 121.223 -0.068 0.000 2.056 201 L HA 0.005 4.344 4.340 -0.000 0.000 0.207 201 L C 2.734 179.577 176.870 -0.045 0.000 1.078 201 L CA 1.151 55.952 54.840 -0.065 0.000 0.749 201 L CB -0.422 41.585 42.059 -0.088 0.000 0.901 201 L HN 0.269 nan 8.230 nan 0.000 0.433 202 A N -0.949 121.841 122.820 -0.050 0.000 2.172 202 A HA -0.206 4.113 4.320 -0.000 0.000 0.216 202 A C 2.135 179.703 177.584 -0.026 0.000 1.154 202 A CA 1.312 53.325 52.037 -0.038 0.000 0.701 202 A CB -0.259 18.714 19.000 -0.044 0.000 0.789 202 A HN 0.365 nan 8.150 nan 0.000 0.465 203 K N -1.023 119.361 120.400 -0.026 0.000 2.358 203 K HA 0.455 4.775 4.320 -0.000 0.000 0.197 203 K C 0.527 177.121 176.600 -0.010 0.000 1.025 203 K CA 0.435 56.711 56.287 -0.018 0.000 1.104 203 K CB 0.117 32.605 32.500 -0.021 0.000 0.855 203 K HN 0.433 nan 8.250 nan 0.000 0.531 220 F N 0.618 120.416 119.950 -0.253 0.000 2.523 220 F HA 0.588 5.115 4.527 -0.000 0.000 0.329 220 F C 1.842 177.512 175.800 -0.216 0.000 1.061 220 F CA -0.858 56.941 58.000 -0.335 0.000 0.967 220 F CB 2.429 40.879 39.000 -0.917 0.000 1.218 220 F HN 0.530 nan 8.300 nan 0.000 0.480 221 S N 0.261 116.068 115.700 0.178 0.000 2.603 221 S HA 0.060 4.530 4.470 -0.000 0.000 0.220 221 S C -0.459 174.310 174.600 0.282 0.000 0.967 221 S CA -0.336 57.999 58.200 0.226 0.000 0.920 221 S CB -0.676 62.709 63.200 0.308 0.000 0.773 221 S HN 0.581 nan 8.310 nan 0.000 0.529 222 W N 1.122 122.488 121.300 0.110 0.000 3.022 222 W HA 0.663 5.323 4.660 -0.000 0.000 0.335 222 W C -1.229 175.263 176.519 -0.044 0.000 1.133 222 W CA -0.806 56.459 57.345 -0.134 0.000 1.219 222 W CB 0.641 29.817 29.460 -0.473 0.000 1.409 222 W HN 0.070 nan 8.180 nan 0.000 0.507 223 T N 0.396 115.018 114.554 0.113 0.000 2.900 223 T HA 0.692 5.041 4.350 -0.000 0.000 0.295 223 T C -3.018 171.786 174.700 0.174 0.000 1.044 223 T CA -2.084 60.086 62.100 0.117 0.000 0.995 223 T CB 2.653 71.545 68.868 0.039 0.000 1.072 223 T HN 0.293 nan 8.240 nan 0.000 0.473 224 P HA 0.526 nan 4.420 nan 0.000 0.296 224 P C -0.219 177.130 177.300 0.083 0.000 1.301 224 P CA -0.418 62.765 63.100 0.138 0.000 0.862 224 P CB 2.155 33.946 31.700 0.152 0.000 1.046 225 T N 0.137 114.746 114.554 0.092 0.000 3.098 225 T HA 0.154 4.503 4.350 -0.000 0.000 0.256 225 T C -1.075 173.711 174.700 0.143 0.000 0.921 225 T CA 0.172 62.329 62.100 0.095 0.000 0.916 225 T CB -0.031 68.892 68.868 0.092 0.000 1.246 225 T HN 0.398 nan 8.240 nan 0.000 0.511 226 W N 2.537 123.815 121.300 -0.037 0.000 2.538 226 W HA 0.719 5.379 4.660 0.000 0.000 0.322 226 W C -1.980 174.486 176.519 -0.087 0.000 1.028 226 W CA -0.736 56.578 57.345 -0.052 0.000 1.228 226 W CB 0.787 30.211 29.460 -0.059 0.000 1.356 226 W HN 0.013 nan 8.180 nan 0.000 0.452 227 L N 7.901 128.609 121.223 -0.859 0.000 2.401 227 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 227 L C -2.043 174.085 176.870 -1.236 0.000 0.991 227 L CA -2.355 51.943 54.840 -0.903 0.000 0.818 227 L CB 2.334 44.131 42.059 -0.437 0.000 1.321 227 L HN 0.244 nan 8.230 nan 0.000 0.413 228 P HA 0.019 nan 4.420 nan 0.000 0.269 228 P C -1.058 176.132 177.300 -0.183 0.000 1.215 228 P CA -0.397 62.411 63.100 -0.487 0.000 0.780 228 P CB 0.342 32.030 31.700 -0.020 0.000 0.898 229 Q N 1.488 121.170 119.800 -0.196 0.000 2.274 229 Q HA 0.236 4.576 4.340 -0.000 0.000 0.280 229 Q C 1.487 177.185 176.000 -0.505 0.000 1.047 229 Q CA 1.480 57.139 55.803 -0.240 0.000 0.907 229 Q CB -0.001 28.653 28.738 -0.140 0.000 1.171 229 Q HN 0.908 nan 8.270 nan 0.000 0.381 230 G N 2.637 111.058 108.800 -0.632 0.000 2.232 230 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 230 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 230 G C -0.127 174.405 174.900 -0.613 0.000 0.996 230 G CA -0.575 43.794 45.100 -1.218 0.000 0.626 230 G HN 0.487 nan 8.290 nan 0.000 0.509 231 F N 2.843 122.630 119.950 -0.273 0.000 2.495 231 F HA 0.515 5.042 4.527 -0.001 0.000 0.365 231 F C 1.144 176.942 175.800 -0.003 0.000 1.090 231 F CA 0.768 58.724 58.000 -0.073 0.000 1.235 231 F CB 1.418 40.406 39.000 -0.020 0.000 1.119 231 F HN 0.323 nan 8.300 nan 0.000 0.562 232 S N 1.786 117.635 115.700 0.248 0.000 2.595 232 S HA 0.377 4.847 4.470 -0.000 0.000 0.281 232 S C -0.899 173.762 174.600 0.101 0.000 1.117 232 S CA -1.216 57.101 58.200 0.195 0.000 0.873 232 S CB 1.670 64.906 63.200 0.060 0.000 1.108 232 S HN 0.647 nan 8.310 nan 0.000 0.477 233 E N 0.528 120.666 120.200 -0.104 0.000 2.366 233 E HA 0.247 4.597 4.350 -0.000 0.000 0.266 233 E C 0.206 176.648 176.600 -0.264 0.000 1.015 233 E CA -0.344 55.765 56.400 -0.486 0.000 0.906 233 E CB 0.691 30.127 29.700 -0.440 0.000 0.979 233 E HN 0.523 nan 8.360 nan 0.000 0.443 234 V N 3.074 122.827 119.914 -0.268 0.000 2.492 234 V HA -0.004 4.116 4.120 -0.000 0.000 0.241 234 V C 0.469 176.481 176.094 -0.136 0.000 1.041 234 V CA 1.192 63.405 62.300 -0.146 0.000 1.057 234 V CB 0.185 31.950 31.823 -0.097 0.000 0.711 234 V HN 0.761 nan 8.190 nan 0.000 0.468 235 S N -0.514 115.091 115.700 -0.159 0.000 2.588 235 S HA 0.688 5.158 4.470 -0.000 0.000 0.269 235 S C -0.775 173.759 174.600 -0.110 0.000 1.157 235 S CA -0.127 58.004 58.200 -0.114 0.000 0.824 235 S CB 2.222 65.385 63.200 -0.061 0.000 1.126 235 S HN 0.600 nan 8.310 nan 0.000 0.464 236 S N -0.011 115.645 115.700 -0.073 0.000 2.575 236 S HA 0.873 5.343 4.470 -0.000 0.000 0.278 236 S C -0.747 173.905 174.600 0.087 0.000 1.139 236 S CA -0.392 57.821 58.200 0.021 0.000 0.954 236 S CB 1.241 64.351 63.200 -0.150 0.000 1.054 236 S HN 1.804 nan 8.310 nan 0.000 0.483 237 S N 1.852 117.702 115.700 0.251 0.000 2.588 237 S HA 0.799 5.269 4.470 -0.000 0.000 0.275 237 S C -0.933 173.844 174.600 0.295 0.000 1.130 237 S CA -1.074 57.250 58.200 0.206 0.000 0.855 237 S CB 1.887 65.156 63.200 0.115 0.000 1.116 237 S HN 1.001 nan 8.310 nan 0.000 0.472 238 R N 0.809 121.440 120.500 0.218 0.000 2.476 238 R HA 0.576 4.916 4.340 -0.000 0.000 0.305 238 R C -0.747 175.618 176.300 0.109 0.000 0.965 238 R CA -0.560 55.649 56.100 0.181 0.000 0.867 238 R CB 1.078 31.514 30.300 0.226 0.000 1.176 238 R HN 0.949 nan 8.270 nan 0.000 0.447 239 R N 3.464 124.014 120.500 0.084 0.000 2.795 239 R HA 0.633 4.973 4.340 -0.000 0.000 0.275 239 R C -2.808 173.520 176.300 0.046 0.000 0.981 239 R CA -2.209 53.926 56.100 0.059 0.000 0.917 239 R CB 2.024 32.355 30.300 0.052 0.000 1.202 239 R HN 0.325 nan 8.270 nan 0.000 0.469 240 P HA 0.104 nan 4.420 nan 0.000 0.275 240 P C -0.449 176.864 177.300 0.023 0.000 1.227 240 P CA -0.311 62.806 63.100 0.028 0.000 0.781 240 P CB 0.839 32.553 31.700 0.023 0.000 0.906 241 L N 4.712 125.946 121.223 0.018 0.000 2.436 241 L HA 0.231 4.571 4.340 -0.000 0.000 0.265 241 L C -1.500 175.377 176.870 0.010 0.000 1.168 241 L CA -1.810 53.038 54.840 0.014 0.000 0.815 241 L CB 0.169 42.234 42.059 0.009 0.000 1.109 241 L HN 0.269 nan 8.230 nan 0.000 0.462 242 P HA 0.114 nan 4.420 nan 0.000 0.237 242 P C -0.929 176.373 177.300 0.004 0.000 1.788 242 P CA -0.140 62.964 63.100 0.006 0.000 1.061 242 P CB -0.298 31.405 31.700 0.005 0.000 1.967 243 T N -1.911 112.645 114.554 0.004 0.000 2.887 243 T HA 0.390 4.740 4.350 -0.000 0.000 0.292 243 T C 1.368 176.070 174.700 0.002 0.000 1.087 243 T CA -0.885 61.216 62.100 0.002 0.000 1.009 243 T CB 1.057 69.926 68.868 0.001 0.000 1.203 243 T HN -0.168 nan 8.240 nan 0.000 0.518 244 M N 1.313 120.913 119.600 0.001 0.000 2.117 244 M HA 0.006 4.486 4.480 -0.000 0.000 0.262 244 M C 0.144 176.445 176.300 0.002 0.000 1.065 244 M CA 1.354 56.655 55.300 0.001 0.000 1.114 244 M CB -1.540 31.060 32.600 -0.000 0.000 1.361 244 M HN 0.791 nan 8.290 nan 0.000 0.408 245 D N -0.064 120.337 120.400 0.001 0.000 2.316 245 D HA 0.151 4.791 4.640 -0.000 0.000 0.245 245 D C -0.490 175.812 176.300 0.005 0.000 1.171 245 D CA -0.167 53.835 54.000 0.003 0.000 0.856 245 D CB -0.383 40.417 40.800 0.001 0.000 1.090 245 D HN 0.087 nan 8.370 nan 0.000 0.476 246 N N 2.212 120.917 118.700 0.008 0.000 3.210 246 N HA 0.018 4.758 4.740 -0.000 0.000 0.314 246 N C -0.067 175.451 175.510 0.014 0.000 1.291 246 N CA -0.235 52.822 53.050 0.011 0.000 1.202 246 N CB -0.098 38.397 38.487 0.012 0.000 1.475 246 N HN 0.555 nan 8.380 nan 0.000 0.554 247 M N 1.588 121.194 119.600 0.010 0.000 2.290 247 M HA 0.083 4.563 4.480 -0.000 0.000 0.356 247 M C -2.344 173.966 176.300 0.016 0.000 1.448 247 M CA -0.864 54.443 55.300 0.010 0.000 0.993 247 M CB 0.579 33.181 32.600 0.002 0.000 1.934 247 M HN 0.065 nan 8.290 nan 0.000 0.461 248 P HA 0.286 nan 4.420 nan 0.000 0.279 248 P C -1.168 176.147 177.300 0.025 0.000 1.239 248 P CA -0.148 62.972 63.100 0.034 0.000 0.789 248 P CB 0.691 32.421 31.700 0.050 0.000 0.933 249 I N 1.678 122.266 120.570 0.029 0.000 2.436 249 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 249 I C -0.400 175.733 176.117 0.026 0.000 1.010 249 I CA -0.715 60.595 61.300 0.016 0.000 1.098 249 I CB 1.306 39.315 38.000 0.015 0.000 1.266 249 I HN 0.233 nan 8.210 nan 0.000 0.434 250 E N 5.563 125.756 120.200 -0.013 0.000 2.134 250 E HA 0.414 4.763 4.350 -0.000 0.000 0.278 250 E C -1.066 175.560 176.600 0.044 0.000 0.959 250 E CA -0.531 55.794 56.400 -0.124 0.000 0.783 250 E CB 1.602 31.030 29.700 -0.454 0.000 1.095 250 E HN 0.486 nan 8.360 nan 0.000 0.399 251 S N 2.706 118.495 115.700 0.148 0.000 2.513 251 S HA 0.521 4.991 4.470 -0.000 0.000 0.299 251 S C -0.392 174.432 174.600 0.372 0.000 1.087 251 S CA -0.874 57.483 58.200 0.262 0.000 1.012 251 S CB 1.452 64.758 63.200 0.177 0.000 1.044 251 S HN 0.354 nan 8.310 nan 0.000 0.485 252 R N 1.331 122.058 120.500 0.378 0.000 2.476 252 R HA 0.449 4.789 4.340 -0.000 0.000 0.305 252 R C -1.484 174.838 176.300 0.037 0.000 0.965 252 R CA -0.806 55.405 56.100 0.185 0.000 0.867 252 R CB 1.534 31.972 30.300 0.229 0.000 1.176 252 R HN 0.430 nan 8.270 nan 0.000 0.447 253 L N 3.630 124.768 121.223 -0.142 0.000 2.292 253 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 253 L C -1.439 175.170 176.870 -0.434 0.000 1.065 253 L CA -0.104 54.639 54.840 -0.161 0.000 0.806 253 L CB 0.466 42.480 42.059 -0.074 0.000 1.175 253 L HN 0.455 nan 8.230 nan 0.000 0.431 254 Y N 2.964 123.058 120.300 -0.343 0.000 2.485 254 Y HA 0.699 5.249 4.550 0.001 0.000 0.345 254 Y C 0.120 175.922 175.900 -0.163 0.000 0.998 254 Y CA -0.445 57.418 58.100 -0.395 0.000 1.059 254 Y CB 2.338 40.228 38.460 -0.950 0.000 1.234 254 Y HN 0.627 nan 8.280 nan 0.000 0.461 255 S N 0.719 116.559 115.700 0.233 0.000 2.541 255 S HA 0.287 4.757 4.470 -0.000 0.000 0.271 255 S C -0.726 173.897 174.600 0.040 0.000 1.133 255 S CA -0.778 57.552 58.200 0.218 0.000 0.876 255 S CB 0.920 64.174 63.200 0.089 0.000 1.105 255 S HN 0.797 nan 8.310 nan 0.000 0.470 256 D N 1.721 121.963 120.400 -0.263 0.000 2.395 256 D HA 0.280 4.920 4.640 -0.000 0.000 0.213 256 D C 1.236 177.518 176.300 -0.029 0.000 1.110 256 D CA 0.664 54.444 54.000 -0.366 0.000 0.835 256 D CB 0.039 40.329 40.800 -0.851 0.000 0.965 256 D HN 1.102 nan 8.370 nan 0.000 0.505 257 G N 0.087 108.856 108.800 -0.052 0.000 2.195 257 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.224 257 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.224 257 G C 0.447 175.234 174.900 -0.189 0.000 0.990 257 G CA 0.419 45.468 45.100 -0.086 0.000 0.639 257 G HN 0.422 nan 8.290 nan 0.000 0.514 258 L N -1.227 119.874 121.223 -0.203 0.000 2.658 258 L HA 0.717 5.056 4.340 -0.000 0.000 0.201 258 L C 0.314 177.000 176.870 -0.307 0.000 1.050 258 L CA 0.339 54.950 54.840 -0.383 0.000 0.893 258 L CB 0.322 41.993 42.059 -0.645 0.000 1.503 258 L HN 0.108 nan 8.230 nan 0.000 0.485 259 F N 0.305 120.381 119.950 0.210 0.000 2.470 259 F HA 0.627 5.153 4.527 -0.000 0.000 0.329 259 F C 0.391 176.435 175.800 0.408 0.000 1.072 259 F CA -0.402 57.804 58.000 0.343 0.000 0.989 259 F CB 1.850 41.124 39.000 0.457 0.000 1.193 259 F HN 0.036 nan 8.300 nan 0.000 0.481 260 S N 1.857 117.934 115.700 0.629 0.000 2.564 260 S HA 0.888 5.358 4.470 -0.000 0.000 0.274 260 S C -1.286 173.584 174.600 0.450 0.000 1.124 260 S CA -0.683 57.788 58.200 0.450 0.000 0.869 260 S CB 2.236 65.591 63.200 0.259 0.000 1.105 260 S HN 0.719 nan 8.310 nan 0.000 0.472 261 F N -1.032 119.072 119.950 0.257 0.000 2.719 261 F HA 0.826 5.353 4.527 0.000 0.000 0.309 261 F C -0.862 175.050 175.800 0.186 0.000 1.138 261 F CA -0.673 57.417 58.000 0.150 0.000 0.943 261 F CB 0.991 40.002 39.000 0.018 0.000 1.304 261 F HN 0.841 nan 8.300 nan 0.000 0.445 262 S N 0.996 116.928 115.700 0.387 0.000 2.568 262 S HA 0.875 5.345 4.470 -0.000 0.000 0.302 262 S C -1.435 173.417 174.600 0.421 0.000 1.082 262 S CA -0.735 57.662 58.200 0.328 0.000 1.009 262 S CB 1.788 65.109 63.200 0.202 0.000 1.069 262 S HN 0.835 nan 8.310 nan 0.000 0.500 263 V N 2.881 123.055 119.914 0.433 0.000 2.357 263 V HA 0.468 4.588 4.120 -0.000 0.000 0.284 263 V C -0.942 175.292 176.094 0.233 0.000 1.018 263 V CA -0.718 61.781 62.300 0.333 0.000 0.841 263 V CB 0.646 32.754 31.823 0.475 0.000 0.991 263 V HN 0.949 nan 8.190 nan 0.000 0.437 264 N N 3.386 122.110 118.700 0.040 0.000 2.321 264 N HA 0.744 5.483 4.740 -0.000 0.000 0.299 264 N C -1.182 174.186 175.510 -0.236 0.000 1.048 264 N CA -0.564 52.469 53.050 -0.028 0.000 0.836 264 N CB 2.600 41.099 38.487 0.021 0.000 1.269 264 N HN 0.369 nan 8.380 nan 0.000 0.486 265 V N 1.716 121.439 119.914 -0.318 0.000 2.525 265 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 265 V C -0.735 175.252 176.094 -0.178 0.000 1.034 265 V CA -0.828 61.225 62.300 -0.412 0.000 0.863 265 V CB 1.056 32.280 31.823 -0.998 0.000 0.999 265 V HN 0.945 nan 8.190 nan 0.000 0.423 266 N N 3.069 121.693 118.700 -0.126 0.000 2.469 266 N HA 0.617 5.357 4.740 -0.000 0.000 0.286 266 N C -0.444 175.019 175.510 -0.078 0.000 1.275 266 N CA -1.177 51.831 53.050 -0.069 0.000 0.790 266 N CB 1.429 39.890 38.487 -0.043 0.000 1.446 266 N HN 0.502 nan 8.380 nan 0.000 0.501 267 R N 0.059 120.527 120.500 -0.054 0.000 2.570 267 R HA 0.288 4.628 4.340 -0.000 0.000 0.277 267 R C -0.391 175.868 176.300 -0.068 0.000 1.039 267 R CA -0.247 55.814 56.100 -0.065 0.000 1.065 267 R CB 0.150 30.426 30.300 -0.040 0.000 0.964 267 R HN 0.737 nan 8.270 nan 0.000 0.428 268 A N 3.332 126.101 122.820 -0.084 0.000 2.440 268 A HA 0.219 4.539 4.320 -0.000 0.000 0.251 268 A C 0.247 177.799 177.584 -0.053 0.000 1.089 268 A CA -0.018 51.976 52.037 -0.072 0.000 0.779 268 A CB 0.421 19.371 19.000 -0.084 0.000 1.022 268 A HN 0.845 nan 8.150 nan 0.000 0.492 269 T N -0.084 114.444 114.554 -0.043 0.000 2.948 269 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 269 T C -2.032 172.649 174.700 -0.031 0.000 1.019 269 T CA -1.686 60.394 62.100 -0.033 0.000 1.013 269 T CB 1.174 70.026 68.868 -0.026 0.000 1.117 269 T HN 0.260 nan 8.240 nan 0.000 0.533 270 P HA 0.019 nan 4.420 nan 0.000 0.223 270 P C 1.223 178.510 177.300 -0.022 0.000 1.144 270 P CA 0.708 63.794 63.100 -0.024 0.000 0.783 270 P CB -0.015 31.673 31.700 -0.019 0.000 0.771 271 S N -1.710 113.977 115.700 -0.021 0.000 2.528 271 S HA 0.062 4.532 4.470 -0.000 0.000 0.219 271 S C 0.818 175.405 174.600 -0.023 0.000 0.985 271 S CA 0.075 58.263 58.200 -0.019 0.000 0.914 271 S CB -0.382 62.808 63.200 -0.016 0.000 0.776 271 S HN 0.114 nan 8.310 nan 0.000 0.526 272 S N 2.902 118.585 115.700 -0.028 0.000 2.525 272 S HA 0.293 4.762 4.470 -0.000 0.000 0.285 272 S C 0.178 174.759 174.600 -0.032 0.000 1.283 272 S CA 0.040 58.220 58.200 -0.033 0.000 1.072 272 S CB 0.483 63.657 63.200 -0.043 0.000 0.867 272 S HN 0.342 nan 8.310 nan 0.000 0.492 273 T N 2.176 116.712 114.554 -0.030 0.000 2.903 273 T HA 0.295 4.645 4.350 -0.000 0.000 0.299 273 T C -0.970 173.712 174.700 -0.029 0.000 1.093 273 T CA -0.940 61.143 62.100 -0.028 0.000 1.002 273 T CB 1.307 70.162 68.868 -0.022 0.000 1.127 273 T HN 0.365 nan 8.240 nan 0.000 0.488 274 D N 2.250 122.632 120.400 -0.030 0.000 2.371 274 D HA 0.385 5.025 4.640 -0.000 0.000 0.256 274 D C -0.044 176.241 176.300 -0.026 0.000 1.193 274 D CA 0.597 54.579 54.000 -0.031 0.000 0.881 274 D CB 0.469 41.250 40.800 -0.032 0.000 1.143 274 D HN 0.354 nan 8.370 nan 0.000 0.473 275 Q N 1.565 121.350 119.800 -0.025 0.000 2.456 275 Q HA 0.661 5.001 4.340 -0.000 0.000 0.284 275 Q C -1.222 174.766 176.000 -0.021 0.000 1.061 275 Q CA -1.123 54.668 55.803 -0.020 0.000 0.799 275 Q CB 2.485 31.214 28.738 -0.015 0.000 1.445 275 Q HN 0.312 nan 8.270 nan 0.000 0.411 276 M N 2.491 122.082 119.600 -0.016 0.000 2.122 276 M HA 0.430 4.910 4.480 -0.000 0.000 0.269 276 M C -2.407 173.890 176.300 -0.004 0.000 0.954 276 M CA -0.457 54.834 55.300 -0.015 0.000 0.998 276 M CB 1.523 34.111 32.600 -0.021 0.000 1.755 276 M HN 0.580 nan 8.290 nan 0.000 0.459 277 L N 4.361 125.586 121.223 0.003 0.000 2.362 277 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 277 L C -1.181 175.704 176.870 0.024 0.000 0.998 277 L CA -0.354 54.493 54.840 0.013 0.000 0.820 277 L CB 1.915 43.982 42.059 0.014 0.000 1.270 277 L HN 0.872 nan 8.230 nan 0.000 0.415 278 R N 1.273 121.791 120.500 0.029 0.000 2.439 278 R HA 0.394 4.734 4.340 -0.000 0.000 0.310 278 R C 0.622 176.945 176.300 0.038 0.000 0.955 278 R CA 0.037 56.163 56.100 0.043 0.000 0.853 278 R CB 1.391 31.718 30.300 0.044 0.000 1.171 278 R HN 0.783 nan 8.270 nan 0.000 0.449 279 T N -0.650 113.932 114.554 0.047 0.000 2.990 279 T HA 0.374 4.724 4.350 -0.000 0.000 0.250 279 T C 0.912 175.634 174.700 0.037 0.000 1.041 279 T CA 0.448 62.573 62.100 0.041 0.000 1.010 279 T CB 0.995 69.890 68.868 0.046 0.000 1.003 279 T HN 0.628 nan 8.240 nan 0.000 0.499 280 G N 1.085 109.907 108.800 0.036 0.000 2.693 280 G HA2 0.154 4.114 3.960 -0.000 0.000 0.119 280 G HA3 0.154 4.114 3.960 -0.000 0.000 0.119 280 G C 0.640 175.528 174.900 -0.019 0.000 1.063 280 G CA -0.003 45.101 45.100 0.008 0.000 1.405 280 G HN 0.133 nan 8.290 nan 0.000 0.626 281 R N 0.557 121.070 120.500 0.022 0.000 2.092 281 R HA 0.166 4.506 4.340 -0.000 0.000 0.231 281 R C 1.340 177.765 176.300 0.208 0.000 1.119 281 R CA 0.560 56.704 56.100 0.074 0.000 0.970 281 R CB -0.081 30.310 30.300 0.152 0.000 0.864 281 R HN 0.216 nan 8.270 nan 0.000 0.440 282 R N 1.199 121.792 120.500 0.154 0.000 2.316 282 R HA 0.069 4.409 4.340 -0.000 0.000 0.314 282 R C -1.114 175.261 176.300 0.125 0.000 1.069 282 R CA 0.269 56.459 56.100 0.151 0.000 0.959 282 R CB 0.995 31.367 30.300 0.121 0.000 0.987 282 R HN 0.034 nan 8.270 nan 0.000 0.446 283 T N 3.463 118.088 114.554 0.118 0.000 2.824 283 T HA 0.343 4.693 4.350 -0.000 0.000 0.280 283 T C -0.659 174.068 174.700 0.045 0.000 0.995 283 T CA -0.507 61.634 62.100 0.069 0.000 1.009 283 T CB 1.760 70.650 68.868 0.037 0.000 0.955 283 T HN 0.253 nan 8.240 nan 0.000 0.452 284 V N 2.818 122.749 119.914 0.029 0.000 2.407 284 V HA 0.585 4.705 4.120 -0.000 0.000 0.291 284 V C -0.098 175.994 176.094 -0.004 0.000 1.018 284 V CA -0.715 61.596 62.300 0.018 0.000 0.842 284 V CB 1.648 33.486 31.823 0.026 0.000 0.996 284 V HN 0.892 nan 8.190 nan 0.000 0.426 285 S N 3.701 119.389 115.700 -0.020 0.000 2.498 285 S HA 0.666 5.135 4.470 -0.000 0.000 0.317 285 S C -0.242 174.336 174.600 -0.037 0.000 1.090 285 S CA -0.316 57.862 58.200 -0.037 0.000 1.089 285 S CB 1.080 64.243 63.200 -0.062 0.000 0.997 285 S HN 0.767 nan 8.310 nan 0.000 0.470 286 T N 3.658 118.191 114.554 -0.034 0.000 2.797 286 T HA 0.682 5.032 4.350 -0.000 0.000 0.279 286 T C -0.579 174.096 174.700 -0.042 0.000 0.991 286 T CA -0.707 61.370 62.100 -0.038 0.000 0.979 286 T CB 1.406 70.255 68.868 -0.030 0.000 0.943 286 T HN 0.716 nan 8.240 nan 0.000 0.444 287 S N 1.000 116.672 115.700 -0.048 0.000 2.549 287 S HA 0.725 5.195 4.470 -0.000 0.000 0.280 287 S C -1.048 173.522 174.600 -0.050 0.000 1.109 287 S CA -0.835 57.337 58.200 -0.046 0.000 0.905 287 S CB 1.484 64.658 63.200 -0.044 0.000 1.081 287 S HN 0.423 nan 8.310 nan 0.000 0.477 288 V N 2.815 122.700 119.914 -0.049 0.000 2.313 288 V HA 0.562 4.682 4.120 -0.000 0.000 0.278 288 V C -0.059 175.998 176.094 -0.061 0.000 1.017 288 V CA -0.500 61.764 62.300 -0.060 0.000 0.823 288 V CB 0.624 32.413 31.823 -0.057 0.000 1.010 288 V HN 0.847 nan 8.190 nan 0.000 0.443 289 R N 2.921 123.376 120.500 -0.075 0.000 2.534 289 R HA 0.645 4.985 4.340 -0.000 0.000 0.301 289 R C 0.635 176.843 176.300 -0.154 0.000 0.961 289 R CA 0.443 56.499 56.100 -0.074 0.000 0.871 289 R CB 1.780 32.075 30.300 -0.009 0.000 1.170 289 R HN 0.949 nan 8.270 nan 0.000 0.446 290 D N 1.735 122.055 120.400 -0.133 0.000 4.100 290 D HA -0.339 4.301 4.640 -0.000 0.000 0.138 290 D C 0.320 176.516 176.300 -0.172 0.000 0.819 290 D CA 1.757 55.656 54.000 -0.169 0.000 1.117 290 D CB -0.868 39.768 40.800 -0.273 0.000 0.537 290 D HN 0.635 nan 8.370 nan 0.000 0.539 291 N N 1.250 119.809 118.700 -0.236 0.000 2.282 291 N HA 0.550 5.290 4.740 -0.000 0.000 0.240 291 N C -0.492 174.888 175.510 -0.215 0.000 1.182 291 N CA 1.296 54.235 53.050 -0.185 0.000 0.874 291 N CB 0.914 39.309 38.487 -0.155 0.000 1.126 291 N HN 1.177 nan 8.380 nan 0.000 0.516 292 A N -0.034 122.622 122.820 -0.273 0.000 2.365 292 A HA 0.510 4.830 4.320 -0.000 0.000 0.318 292 A C -0.664 176.824 177.584 -0.160 0.000 1.091 292 A CA -0.668 51.214 52.037 -0.259 0.000 0.763 292 A CB 0.997 19.730 19.000 -0.446 0.000 1.248 292 A HN 0.317 nan 8.150 nan 0.000 0.442 293 E N 2.624 122.748 120.200 -0.127 0.000 2.035 293 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 293 E C -1.172 175.361 176.600 -0.112 0.000 0.953 293 E CA -0.286 56.055 56.400 -0.098 0.000 0.777 293 E CB 0.289 29.943 29.700 -0.076 0.000 1.104 293 E HN 0.566 nan 8.360 nan 0.000 0.408 294 I N 3.801 124.311 120.570 -0.100 0.000 2.325 294 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 294 I C 0.317 176.379 176.117 -0.093 0.000 1.019 294 I CA -0.141 61.083 61.300 -0.126 0.000 1.302 294 I CB 1.650 39.593 38.000 -0.095 0.000 1.401 294 I HN 0.351 nan 8.210 nan 0.000 0.485 295 T N 7.473 121.973 114.554 -0.089 0.000 2.812 295 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 295 T C -0.523 174.167 174.700 -0.016 0.000 0.990 295 T CA -0.567 61.507 62.100 -0.045 0.000 0.960 295 T CB 0.480 69.333 68.868 -0.026 0.000 0.948 295 T HN 0.222 nan 8.240 nan 0.000 0.438 296 I N 5.795 126.356 120.570 -0.015 0.000 2.354 296 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 296 I C -0.343 175.792 176.117 0.031 0.000 0.989 296 I CA -0.901 60.403 61.300 0.007 0.000 1.188 296 I CB 1.285 39.229 38.000 -0.093 0.000 1.342 296 I HN 0.323 nan 8.210 nan 0.000 0.457 297 V N 5.228 125.206 119.914 0.107 0.000 2.483 297 V HA 0.962 5.082 4.120 -0.000 0.000 0.297 297 V C 0.400 176.607 176.094 0.188 0.000 1.027 297 V CA -0.222 62.149 62.300 0.118 0.000 0.855 297 V CB 1.233 33.125 31.823 0.115 0.000 0.995 297 V HN 1.134 nan 8.190 nan 0.000 0.424 298 G N 4.320 113.218 108.800 0.162 0.000 2.332 298 G HA2 0.135 4.095 3.960 -0.000 0.000 0.265 298 G HA3 0.135 4.095 3.960 -0.000 0.000 0.265 298 G C -0.995 174.022 174.900 0.195 0.000 1.329 298 G CA -0.821 44.414 45.100 0.225 0.000 0.949 298 G HN 0.528 nan 8.290 nan 0.000 0.476 299 E N 0.681 121.037 120.200 0.260 0.000 2.148 299 E HA 0.515 4.865 4.350 -0.000 0.000 0.308 299 E C -0.236 176.234 176.600 -0.216 0.000 1.278 299 E CA 0.253 56.784 56.400 0.217 0.000 1.368 299 E CB 0.031 29.973 29.700 0.403 0.000 1.229 299 E HN 0.368 nan 8.360 nan 0.000 0.494 300 L N 1.738 122.760 121.223 -0.334 0.000 2.431 300 L HA 0.474 4.814 4.340 -0.000 0.000 0.266 300 L C -2.380 174.143 176.870 -0.579 0.000 0.978 300 L CA -2.864 51.626 54.840 -0.583 0.000 0.822 300 L CB 2.195 43.998 42.059 -0.426 0.000 1.310 300 L HN 0.072 nan 8.230 nan 0.000 0.409 301 P HA 0.042 nan 4.420 nan 0.000 0.265 301 P C -2.113 175.095 177.300 -0.153 0.000 1.187 301 P CA -0.820 62.133 63.100 -0.245 0.000 0.766 301 P CB 0.177 31.764 31.700 -0.189 0.000 0.820 302 P HA -0.233 nan 4.420 nan 0.000 0.216 302 P C 1.584 178.827 177.300 -0.094 0.000 1.153 302 P CA 1.506 64.566 63.100 -0.068 0.000 0.858 302 P CB -0.167 31.515 31.700 -0.031 0.000 0.789 303 Q N -0.722 119.025 119.800 -0.088 0.000 2.124 303 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 303 Q C 2.109 178.029 176.000 -0.135 0.000 0.977 303 Q CA 2.349 58.090 55.803 -0.104 0.000 0.850 303 Q CB -0.604 28.082 28.738 -0.087 0.000 0.901 303 Q HN 0.215 nan 8.270 nan 0.000 0.429 304 T N -1.216 113.262 114.554 -0.127 0.000 2.942 304 T HA 0.073 4.423 4.350 -0.000 0.000 0.265 304 T C 1.778 176.394 174.700 -0.141 0.000 1.062 304 T CA 1.071 63.115 62.100 -0.094 0.000 1.139 304 T CB -0.198 68.657 68.868 -0.020 0.000 0.883 304 T HN 0.380 nan 8.240 nan 0.000 0.468 305 A N 1.909 124.599 122.820 -0.217 0.000 1.908 305 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 305 A C 2.426 179.907 177.584 -0.171 0.000 1.181 305 A CA 1.854 53.740 52.037 -0.252 0.000 0.627 305 A CB -0.775 18.097 19.000 -0.213 0.000 0.818 305 A HN 0.507 nan 8.150 nan 0.000 0.445 306 K N -0.296 120.020 120.400 -0.139 0.000 2.097 306 K HA -0.171 4.148 4.320 -0.000 0.000 0.206 306 K C 2.262 178.781 176.600 -0.135 0.000 1.049 306 K CA 1.678 57.892 56.287 -0.121 0.000 0.933 306 K CB -0.201 32.233 32.500 -0.110 0.000 0.717 306 K HN 0.454 nan 8.250 nan 0.000 0.442 307 R N 0.644 121.036 120.500 -0.181 0.000 2.092 307 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 307 R C 2.338 178.583 176.300 -0.092 0.000 1.119 307 R CA 1.093 57.029 56.100 -0.273 0.000 0.970 307 R CB -0.196 29.735 30.300 -0.615 0.000 0.864 307 R HN 0.168 nan 8.270 nan 0.000 0.440 308 I N 0.514 121.110 120.570 0.044 0.000 2.179 308 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 308 I C 2.472 178.593 176.117 0.006 0.000 1.088 308 I CA 1.399 62.752 61.300 0.088 0.000 1.357 308 I CB -0.433 37.500 38.000 -0.113 0.000 1.051 308 I HN 0.304 nan 8.210 nan 0.000 0.409 309 A N 1.218 124.008 122.820 -0.049 0.000 1.898 309 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 309 A C 2.184 179.754 177.584 -0.024 0.000 1.181 309 A CA 1.798 53.806 52.037 -0.048 0.000 0.620 309 A CB -0.701 18.260 19.000 -0.064 0.000 0.819 309 A HN 0.655 nan 8.150 nan 0.000 0.442 310 E N -0.811 119.367 120.200 -0.037 0.000 2.511 310 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 310 E C 0.322 176.917 176.600 -0.008 0.000 1.066 310 E CA 0.571 56.955 56.400 -0.026 0.000 0.871 310 E CB -0.197 29.467 29.700 -0.060 0.000 0.863 310 E HN 0.531 nan 8.360 nan 0.000 0.520 311 N N 0.834 119.539 118.700 0.008 0.000 2.204 311 N HA 0.206 4.946 4.740 -0.000 0.000 0.219 311 N C -0.254 175.283 175.510 0.045 0.000 1.151 311 N CA -0.097 52.980 53.050 0.044 0.000 0.867 311 N CB 0.821 39.367 38.487 0.099 0.000 1.043 311 N HN 0.195 nan 8.380 nan 0.000 0.516 312 I N 1.530 122.102 120.570 0.003 0.000 2.533 312 I HA 0.004 4.174 4.170 -0.000 0.000 0.284 312 I C 0.676 176.700 176.117 -0.156 0.000 1.109 312 I CA 0.197 61.443 61.300 -0.090 0.000 1.412 312 I CB 0.594 38.468 38.000 -0.210 0.000 1.396 312 I HN -0.238 nan 8.210 nan 0.000 0.543 313 K N 7.010 127.312 120.400 -0.164 0.000 2.235 313 K HA 0.422 4.742 4.320 -0.000 0.000 0.266 313 K C -1.403 175.100 176.600 -0.162 0.000 0.980 313 K CA -0.512 55.735 56.287 -0.066 0.000 0.849 313 K CB 0.768 33.281 32.500 0.023 0.000 1.098 313 K HN 0.315 nan 8.250 nan 0.000 0.445 314 F N 3.991 124.027 119.950 0.144 0.000 2.300 314 F HA 0.366 4.892 4.527 -0.001 0.000 0.364 314 F C 0.973 176.842 175.800 0.115 0.000 1.090 314 F CA 0.184 58.281 58.000 0.162 0.000 1.200 314 F CB 1.151 40.224 39.000 0.122 0.000 1.493 314 F HN 0.943 nan 8.300 nan 0.000 0.518 315 G N 1.524 110.458 108.800 0.222 0.000 2.527 315 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.227 315 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.227 315 G C 0.902 175.869 174.900 0.112 0.000 1.291 315 G CA -0.222 44.970 45.100 0.152 0.000 0.904 315 G HN 0.847 nan 8.290 nan 0.000 0.577 316 A N -0.427 122.446 122.820 0.089 0.000 2.125 316 A HA 0.596 4.916 4.320 -0.000 0.000 0.219 316 A C 1.548 179.171 177.584 0.065 0.000 1.156 316 A CA 2.884 54.961 52.037 0.066 0.000 0.671 316 A CB -0.613 18.419 19.000 0.053 0.000 0.794 316 A HN 2.550 nan 8.150 nan 0.000 0.459 317 A N 0.000 122.868 122.820 0.079 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 52.081 52.037 0.073 0.000 0.836 317 A CB 0.000 19.034 19.000 0.057 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486