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 2zsu_1_E DATA FIRST_RESID 2 DATA SEQUENCE RDMEFIEWYP RGYGVAFKVK RKILEEQSEY QKIEVYETEG FGKLLAIDGT DATA SEQUENCE VQLVTEGEKS YHEPLVHPAM LAHPNPRRVL IIGGGDGGAI REVLKHEEVE DATA SEQUENCE EVIMVEIDKK VIEISAKYIG IDGGILEKML SDKHEKGKLI IGDGVKFIEE DATA SEQUENCE NSGFDVIIVD STDPVGPAEM LFSEEFYKNA YRALNDPGIY VTQAGSVYLF DATA SEQUENCE TDEFLTAYRK MRKVFDKVYY YSFPVIGYAS PWAFLVGVKG SIDFMKVDAE DATA SEQUENCE KGKKLGLEYY DPDKHETLFQ MPRYIVQML 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.321 176.300 0.035 0.000 0.893 2 R CA 0.000 56.118 56.100 0.030 0.000 0.921 2 R CB 0.000 30.316 30.300 0.027 0.000 0.687 3 D N -0.488 119.936 120.400 0.041 0.000 2.626 3 D HA 0.249 4.898 4.640 0.015 0.000 0.278 3 D C -0.883 175.453 176.300 0.060 0.000 1.211 3 D CA -0.678 53.352 54.000 0.050 0.000 0.903 3 D CB 0.767 41.598 40.800 0.051 0.000 1.408 3 D HN -0.043 nan 8.370 nan 0.000 0.454 4 M N 0.577 120.221 119.600 0.073 0.000 2.216 4 M HA 0.317 4.806 4.480 0.015 0.000 0.356 4 M C -0.532 175.826 176.300 0.096 0.000 1.205 4 M CA 0.220 55.575 55.300 0.092 0.000 1.122 4 M CB 0.848 33.515 32.600 0.111 0.000 1.571 4 M HN 0.393 nan 8.290 nan 0.000 0.464 5 E N 2.886 123.142 120.200 0.094 0.000 2.356 5 E HA 0.555 4.914 4.350 0.015 0.000 0.275 5 E C -1.757 174.893 176.600 0.083 0.000 0.904 5 E CA -0.897 55.555 56.400 0.087 0.000 0.757 5 E CB 1.802 31.530 29.700 0.047 0.000 1.232 5 E HN 0.485 nan 8.360 nan 0.000 0.442 6 F N 2.904 122.787 119.950 -0.112 0.000 2.532 6 F HA 0.723 5.259 4.527 0.015 0.000 0.321 6 F C -1.611 174.081 175.800 -0.180 0.000 1.089 6 F CA -0.882 56.986 58.000 -0.220 0.000 0.926 6 F CB 1.221 39.911 39.000 -0.518 0.000 1.168 6 F HN 0.518 nan 8.300 nan 0.000 0.459 7 I N 4.165 124.076 120.570 -1.099 0.000 2.656 7 I HA 0.293 4.473 4.170 0.015 0.000 0.292 7 I C -1.295 174.117 176.117 -1.176 0.000 1.144 7 I CA -0.777 59.957 61.300 -0.943 0.000 1.038 7 I CB 2.304 39.797 38.000 -0.845 0.000 1.244 7 I HN 0.604 nan 8.210 nan 0.000 0.420 8 E N 5.023 124.785 120.200 -0.731 0.000 2.133 8 E HA 0.329 4.688 4.350 0.015 0.000 0.274 8 E C -1.812 174.560 176.600 -0.379 0.000 0.930 8 E CA -0.635 55.519 56.400 -0.410 0.000 0.770 8 E CB 1.135 30.827 29.700 -0.014 0.000 1.104 8 E HN 0.405 nan 8.360 nan 0.000 0.403 9 W N 3.977 125.227 121.300 -0.083 0.000 2.361 9 W HA 0.310 4.979 4.660 0.015 0.000 0.309 9 W C -0.494 176.059 176.519 0.057 0.000 1.122 9 W CA -0.513 56.845 57.345 0.022 0.000 1.208 9 W CB 0.680 30.124 29.460 -0.028 0.000 1.246 9 W HN 0.519 nan 8.180 nan 0.000 0.490 10 Y N 2.926 123.421 120.300 0.325 0.000 2.545 10 Y HA 0.461 5.020 4.550 0.015 0.000 0.324 10 Y C -1.551 174.536 175.900 0.311 0.000 1.220 10 Y CA -2.654 55.635 58.100 0.314 0.000 1.290 10 Y CB -0.214 38.406 38.460 0.267 0.000 1.355 10 Y HN 0.163 nan 8.280 nan 0.000 0.516 11 P HA 0.090 nan 4.420 nan 0.000 0.269 11 P C -0.347 177.115 177.300 0.270 0.000 1.217 11 P CA 0.419 63.698 63.100 0.299 0.000 0.783 11 P CB 0.433 32.304 31.700 0.284 0.000 0.898 12 R N 0.443 121.049 120.500 0.178 0.000 3.954 12 R HA -0.177 4.173 4.340 0.015 0.000 0.422 12 R C 0.987 177.388 176.300 0.168 0.000 1.091 12 R CA 1.020 57.205 56.100 0.142 0.000 1.168 12 R CB -2.850 27.528 30.300 0.129 0.000 1.752 12 R HN 0.995 nan 8.270 nan 0.000 0.547 13 G N 0.493 109.414 108.800 0.203 0.000 2.198 13 G HA2 -0.383 3.587 3.960 0.015 0.000 0.257 13 G HA3 -0.383 3.587 3.960 0.015 0.000 0.257 13 G C -0.264 174.886 174.900 0.416 0.000 1.042 13 G CA 0.639 45.860 45.100 0.202 0.000 0.791 13 G HN 0.500 nan 8.290 nan 0.000 0.502 14 Y N 0.725 121.234 120.300 0.349 0.000 2.334 14 Y HA 0.585 5.144 4.550 0.015 0.000 0.328 14 Y C 0.601 176.680 175.900 0.299 0.000 1.130 14 Y CA -0.158 58.102 58.100 0.267 0.000 1.163 14 Y CB 1.660 40.175 38.460 0.092 0.000 1.207 14 Y HN 0.418 nan 8.280 nan 0.000 0.471 15 G N 3.693 112.008 108.800 -0.809 0.000 2.591 15 G HA2 0.537 4.506 3.960 0.015 0.000 0.306 15 G HA3 0.537 4.506 3.960 0.015 0.000 0.306 15 G C -2.141 172.165 174.900 -0.989 0.000 1.334 15 G CA -0.777 43.731 45.100 -0.987 0.000 0.981 15 G HN 0.568 nan 8.290 nan 0.000 0.491 16 V N 1.572 121.119 119.914 -0.610 0.000 2.311 16 V HA 0.644 4.773 4.120 0.015 0.000 0.275 16 V C 0.556 176.348 176.094 -0.503 0.000 1.022 16 V CA -0.541 61.484 62.300 -0.459 0.000 0.830 16 V CB 0.706 32.451 31.823 -0.131 0.000 1.012 16 V HN 1.049 nan 8.190 nan 0.000 0.452 17 A N 5.302 127.766 122.820 -0.593 0.000 2.312 17 A HA 0.951 5.280 4.320 0.015 0.000 0.328 17 A C -1.155 176.098 177.584 -0.551 0.000 1.158 17 A CA -0.328 51.433 52.037 -0.459 0.000 0.821 17 A CB 0.870 19.650 19.000 -0.367 0.000 1.170 17 A HN 0.602 nan 8.150 nan 0.000 0.490 18 F N 0.717 120.632 119.950 -0.058 0.000 2.574 18 F HA 0.365 4.901 4.527 0.015 0.000 0.313 18 F C 0.271 176.077 175.800 0.010 0.000 1.130 18 F CA -0.478 57.499 58.000 -0.038 0.000 0.936 18 F CB 2.371 41.325 39.000 -0.077 0.000 1.219 18 F HN 0.480 nan 8.300 nan 0.000 0.445 19 K N 3.201 123.748 120.400 0.246 0.000 2.276 19 K HA 0.623 4.952 4.320 0.015 0.000 0.283 19 K C -0.657 176.046 176.600 0.173 0.000 1.044 19 K CA -0.528 55.859 56.287 0.167 0.000 0.944 19 K CB 1.505 34.088 32.500 0.139 0.000 1.012 19 K HN 0.482 nan 8.250 nan 0.000 0.472 20 V N -0.214 119.779 119.914 0.133 0.000 2.914 20 V HA 0.341 4.470 4.120 0.015 0.000 0.314 20 V C 0.589 176.749 176.094 0.110 0.000 1.084 20 V CA -0.912 61.460 62.300 0.119 0.000 0.963 20 V CB 1.975 33.874 31.823 0.126 0.000 1.025 20 V HN 0.692 nan 8.190 nan 0.000 0.432 21 K N 1.459 121.918 120.400 0.097 0.000 2.116 21 K HA 0.204 4.533 4.320 0.015 0.000 0.203 21 K C 0.602 177.252 176.600 0.083 0.000 1.052 21 K CA 1.381 57.715 56.287 0.079 0.000 0.952 21 K CB 0.113 32.650 32.500 0.062 0.000 0.729 21 K HN 0.883 nan 8.250 nan 0.000 0.446 22 R N -0.487 120.075 120.500 0.103 0.000 2.829 22 R HA 0.222 4.571 4.340 0.015 0.000 0.283 22 R C -1.907 174.458 176.300 0.109 0.000 1.013 22 R CA -0.996 55.162 56.100 0.097 0.000 0.848 22 R CB 0.691 31.022 30.300 0.051 0.000 1.291 22 R HN -0.210 nan 8.270 nan 0.000 0.496 23 K N 1.017 121.440 120.400 0.037 0.000 2.201 23 K HA 0.371 4.700 4.320 0.015 0.000 0.278 23 K C 0.169 176.665 176.600 -0.172 0.000 1.027 23 K CA -0.525 55.669 56.287 -0.155 0.000 0.909 23 K CB 1.028 33.386 32.500 -0.237 0.000 1.062 23 K HN 0.600 nan 8.250 nan 0.000 0.465 24 I N 3.790 124.213 120.570 -0.246 0.000 2.556 24 I HA 0.079 4.258 4.170 0.015 0.000 0.251 24 I C 0.557 176.492 176.117 -0.304 0.000 1.105 24 I CA 0.332 61.505 61.300 -0.211 0.000 1.436 24 I CB 0.299 38.186 38.000 -0.188 0.000 1.139 24 I HN 0.522 nan 8.210 nan 0.000 0.438 25 L N -0.322 120.662 121.223 -0.398 0.000 2.671 25 L HA 0.515 4.865 4.340 0.015 0.000 0.259 25 L C -1.773 174.902 176.870 -0.326 0.000 1.021 25 L CA -0.516 54.094 54.840 -0.382 0.000 0.871 25 L CB 2.575 44.278 42.059 -0.594 0.000 1.472 25 L HN -0.066 nan 8.230 nan 0.000 0.410 26 E N 2.509 122.574 120.200 -0.224 0.000 2.317 26 E HA 0.319 4.678 4.350 0.015 0.000 0.270 26 E C -1.839 174.701 176.600 -0.099 0.000 0.899 26 E CA -0.465 55.842 56.400 -0.155 0.000 0.814 26 E CB 1.642 31.268 29.700 -0.124 0.000 1.296 26 E HN 0.591 nan 8.360 nan 0.000 0.404 27 E N 2.643 122.798 120.200 -0.074 0.000 2.288 27 E HA 0.243 4.602 4.350 0.015 0.000 0.268 27 E C -1.462 175.129 176.600 -0.015 0.000 0.885 27 E CA -0.779 55.598 56.400 -0.039 0.000 0.767 27 E CB 2.153 31.835 29.700 -0.029 0.000 1.220 27 E HN 0.418 nan 8.360 nan 0.000 0.427 28 Q N 1.915 121.710 119.800 -0.008 0.000 2.401 28 Q HA 0.256 4.605 4.340 0.015 0.000 0.260 28 Q C -0.717 175.283 176.000 0.000 0.000 1.034 28 Q CA -0.424 55.379 55.803 -0.000 0.000 0.737 28 Q CB 0.809 29.543 28.738 -0.007 0.000 1.227 28 Q HN 0.512 nan 8.270 nan 0.000 0.488 29 S N 1.937 117.649 115.700 0.020 0.000 2.641 29 S HA 0.108 4.587 4.470 0.015 0.000 0.261 29 S C 0.958 175.527 174.600 -0.052 0.000 1.257 29 S CA 0.176 58.387 58.200 0.019 0.000 0.983 29 S CB 0.634 63.897 63.200 0.106 0.000 0.990 29 S HN 0.768 nan 8.310 nan 0.000 0.572 30 E N -0.426 119.669 120.200 -0.175 0.000 2.409 30 E HA -0.133 4.226 4.350 0.015 0.000 0.198 30 E C 0.721 177.062 176.600 -0.431 0.000 1.024 30 E CA 0.950 57.141 56.400 -0.348 0.000 0.861 30 E CB -0.391 29.011 29.700 -0.497 0.000 0.788 30 E HN 0.785 nan 8.360 nan 0.000 0.521 31 Y N 1.032 121.334 120.300 0.002 0.000 2.422 31 Y HA 0.191 4.751 4.550 0.016 0.000 0.291 31 Y C 1.173 177.074 175.900 0.002 0.000 1.144 31 Y CA 0.375 58.476 58.100 0.001 0.000 1.208 31 Y CB 0.474 38.935 38.460 0.002 0.000 1.195 31 Y HN 0.102 nan 8.280 nan 0.000 0.535 32 Q N -0.570 119.323 119.800 0.155 0.000 2.687 32 Q HA 0.272 4.621 4.340 0.015 0.000 0.295 32 Q C -1.510 174.526 176.000 0.060 0.000 0.920 32 Q CA -1.174 54.684 55.803 0.092 0.000 0.766 32 Q CB 2.143 30.936 28.738 0.093 0.000 1.467 32 Q HN -0.010 nan 8.270 nan 0.000 0.415 33 K N 1.624 122.052 120.400 0.046 0.000 2.276 33 K HA 0.459 4.788 4.320 0.015 0.000 0.285 33 K C -1.089 175.533 176.600 0.036 0.000 1.062 33 K CA -0.336 55.972 56.287 0.035 0.000 0.918 33 K CB 0.475 32.998 32.500 0.038 0.000 1.055 33 K HN 0.556 nan 8.250 nan 0.000 0.477 34 I N 4.042 124.623 120.570 0.017 0.000 2.362 34 I HA 0.264 4.443 4.170 0.015 0.000 0.289 34 I C -0.483 175.612 176.117 -0.037 0.000 0.994 34 I CA -0.621 60.681 61.300 0.004 0.000 1.158 34 I CB 1.712 39.714 38.000 0.004 0.000 1.315 34 I HN 0.584 nan 8.210 nan 0.000 0.451 35 E N 5.052 125.234 120.200 -0.031 0.000 2.293 35 E HA 0.634 4.993 4.350 0.015 0.000 0.270 35 E C -1.406 175.111 176.600 -0.139 0.000 0.879 35 E CA -0.780 55.550 56.400 -0.118 0.000 0.756 35 E CB 3.353 33.029 29.700 -0.041 0.000 1.208 35 E HN 0.232 nan 8.360 nan 0.000 0.428 36 V N 2.884 122.621 119.914 -0.295 0.000 2.555 36 V HA 0.486 4.615 4.120 0.015 0.000 0.302 36 V C -1.230 174.680 176.094 -0.307 0.000 1.038 36 V CA -0.728 61.447 62.300 -0.210 0.000 0.887 36 V CB 0.859 32.544 31.823 -0.231 0.000 0.991 36 V HN 0.590 nan 8.190 nan 0.000 0.434 37 Y N 1.180 121.381 120.300 -0.165 0.000 2.576 37 Y HA 0.612 5.171 4.550 0.015 0.000 0.346 37 Y C -0.129 175.705 175.900 -0.111 0.000 1.018 37 Y CA -1.081 56.938 58.100 -0.135 0.000 1.050 37 Y CB 1.933 40.286 38.460 -0.177 0.000 1.280 37 Y HN 0.612 nan 8.280 nan 0.000 0.474 38 E N 1.593 121.862 120.200 0.116 0.000 2.073 38 E HA 0.311 4.670 4.350 0.015 0.000 0.269 38 E C -0.645 175.995 176.600 0.066 0.000 0.917 38 E CA -0.551 55.885 56.400 0.061 0.000 0.757 38 E CB 0.572 30.303 29.700 0.052 0.000 1.111 38 E HN 0.602 nan 8.360 nan 0.000 0.410 39 T N 1.547 116.117 114.554 0.027 0.000 2.849 39 T HA 0.233 4.592 4.350 0.015 0.000 0.284 39 T C 0.942 175.696 174.700 0.091 0.000 1.004 39 T CA -0.641 61.488 62.100 0.049 0.000 1.021 39 T CB 1.104 69.969 68.868 -0.005 0.000 1.013 39 T HN 0.362 nan 8.240 nan 0.000 0.527 40 E N 1.621 121.900 120.200 0.131 0.000 2.047 40 E HA 0.008 4.367 4.350 0.015 0.000 0.191 40 E C 1.931 178.579 176.600 0.080 0.000 0.987 40 E CA 1.519 57.982 56.400 0.104 0.000 0.799 40 E CB -0.565 29.204 29.700 0.115 0.000 0.752 40 E HN 0.935 nan 8.360 nan 0.000 0.449 41 G N -1.348 107.530 108.800 0.130 0.000 3.274 41 G HA2 0.114 4.083 3.960 0.015 0.000 0.250 41 G HA3 0.114 4.083 3.960 0.015 0.000 0.250 41 G C 0.399 175.108 174.900 -0.318 0.000 1.024 41 G CA -0.297 44.755 45.100 -0.080 0.000 0.840 41 G HN 0.032 nan 8.290 nan 0.000 0.522 42 F N 1.007 120.957 119.950 -0.000 0.000 2.764 42 F HA 0.452 4.988 4.527 0.015 0.000 0.310 42 F C 1.537 177.285 175.800 -0.087 0.000 1.124 42 F CA -0.237 57.736 58.000 -0.045 0.000 1.252 42 F CB 0.795 39.725 39.000 -0.118 0.000 1.010 42 F HN 0.292 nan 8.300 nan 0.000 0.518 43 G N 1.125 109.954 108.800 0.049 0.000 2.528 43 G HA2 -0.273 3.696 3.960 0.015 0.000 0.262 43 G HA3 -0.273 3.696 3.960 0.015 0.000 0.262 43 G C -0.122 174.777 174.900 -0.001 0.000 1.200 43 G CA -0.639 44.474 45.100 0.021 0.000 0.951 43 G HN 0.204 nan 8.290 nan 0.000 0.566 44 K N -0.020 120.374 120.400 -0.011 0.000 2.172 44 K HA 0.592 4.921 4.320 0.015 0.000 0.276 44 K C -0.176 176.368 176.600 -0.092 0.000 1.013 44 K CA -0.497 55.773 56.287 -0.029 0.000 0.913 44 K CB 1.904 34.407 32.500 0.006 0.000 1.055 44 K HN 0.510 nan 8.250 nan 0.000 0.461 45 L N 4.806 125.948 121.223 -0.135 0.000 2.287 45 L HA 0.340 4.690 4.340 0.015 0.000 0.287 45 L C -1.298 175.491 176.870 -0.136 0.000 1.022 45 L CA -1.090 53.603 54.840 -0.246 0.000 0.814 45 L CB 0.805 42.564 42.059 -0.499 0.000 1.217 45 L HN 0.476 nan 8.230 nan 0.000 0.420 46 L N 5.964 127.114 121.223 -0.122 0.000 2.282 46 L HA 0.818 5.167 4.340 0.015 0.000 0.288 46 L C -0.522 176.304 176.870 -0.072 0.000 1.033 46 L CA 0.037 54.840 54.840 -0.062 0.000 0.807 46 L CB 1.283 43.325 42.059 -0.029 0.000 1.209 46 L HN 0.676 nan 8.230 nan 0.000 0.423 47 A N 6.133 128.940 122.820 -0.022 0.000 2.386 47 A HA 0.828 5.157 4.320 0.015 0.000 0.311 47 A C -1.072 176.543 177.584 0.052 0.000 1.068 47 A CA -0.500 51.548 52.037 0.019 0.000 0.743 47 A CB 1.073 20.127 19.000 0.089 0.000 1.258 47 A HN 0.671 nan 8.150 nan 0.000 0.429 48 I N 1.769 122.369 120.570 0.050 0.000 2.439 48 I HA 0.292 4.471 4.170 0.015 0.000 0.285 48 I C -0.682 175.468 176.117 0.056 0.000 1.021 48 I CA -0.315 61.012 61.300 0.046 0.000 1.091 48 I CB 1.760 39.775 38.000 0.026 0.000 1.242 48 I HN 0.764 nan 8.210 nan 0.000 0.439 49 D N 5.040 125.480 120.400 0.065 0.000 2.870 49 D HA -0.191 4.458 4.640 0.015 0.000 0.228 49 D C 1.118 177.462 176.300 0.075 0.000 1.147 49 D CA 1.670 55.706 54.000 0.059 0.000 0.757 49 D CB -1.028 39.795 40.800 0.037 0.000 1.091 49 D HN 1.143 nan 8.370 nan 0.000 0.429 50 G N -1.199 107.679 108.800 0.131 0.000 2.205 50 G HA2 -0.304 3.665 3.960 0.015 0.000 0.261 50 G HA3 -0.304 3.665 3.960 0.015 0.000 0.261 50 G C 0.468 175.476 174.900 0.179 0.000 0.980 50 G CA 1.218 46.423 45.100 0.174 0.000 0.632 50 G HN 1.131 nan 8.290 nan 0.000 0.533 51 T N -1.269 113.347 114.554 0.103 0.000 2.875 51 T HA 0.666 5.025 4.350 0.015 0.000 0.284 51 T C 0.308 175.042 174.700 0.057 0.000 0.995 51 T CA -0.260 61.862 62.100 0.037 0.000 1.060 51 T CB 2.384 71.226 68.868 -0.044 0.000 0.967 51 T HN 0.775 nan 8.240 nan 0.000 0.476 52 V N 4.244 124.187 119.914 0.048 0.000 2.572 52 V HA 0.116 4.245 4.120 0.015 0.000 0.291 52 V C 1.166 177.230 176.094 -0.049 0.000 1.039 52 V CA -0.162 62.147 62.300 0.015 0.000 1.055 52 V CB 0.911 32.810 31.823 0.126 0.000 0.969 52 V HN 0.920 nan 8.190 nan 0.000 0.482 53 Q N 3.728 123.508 119.800 -0.033 0.000 2.324 53 Q HA 0.304 4.653 4.340 0.015 0.000 0.207 53 Q C -0.128 175.857 176.000 -0.026 0.000 0.928 53 Q CA 0.586 56.365 55.803 -0.039 0.000 0.890 53 Q CB 0.611 29.329 28.738 -0.034 0.000 1.001 53 Q HN 0.793 nan 8.270 nan 0.000 0.517 54 L N -3.598 117.589 121.223 -0.061 0.000 2.921 54 L HA 0.504 4.853 4.340 0.015 0.000 0.261 54 L C -1.119 175.661 176.870 -0.152 0.000 0.984 54 L CA -1.328 53.437 54.840 -0.125 0.000 0.951 54 L CB 1.204 43.233 42.059 -0.050 0.000 1.495 54 L HN -0.218 nan 8.230 nan 0.000 0.414 55 V N -1.934 117.885 119.914 -0.158 0.000 2.444 55 V HA 0.590 4.719 4.120 0.015 0.000 0.294 55 V C 1.258 177.329 176.094 -0.038 0.000 1.022 55 V CA 0.358 62.568 62.300 -0.151 0.000 0.850 55 V CB 0.741 32.440 31.823 -0.207 0.000 0.992 55 V HN 1.206 nan 8.190 nan 0.000 0.426 56 T N 0.818 115.363 114.554 -0.015 0.000 2.760 56 T HA -0.178 4.181 4.350 0.015 0.000 0.269 56 T C 0.620 175.348 174.700 0.048 0.000 1.047 56 T CA 1.735 63.848 62.100 0.022 0.000 1.139 56 T CB -0.450 68.430 68.868 0.019 0.000 0.855 56 T HN 0.795 nan 8.240 nan 0.000 0.471 57 E N 1.042 121.282 120.200 0.067 0.000 2.026 57 E HA 0.494 4.853 4.350 0.015 0.000 0.253 57 E C 0.759 177.456 176.600 0.163 0.000 1.056 57 E CA -0.073 56.384 56.400 0.095 0.000 0.927 57 E CB 0.273 30.003 29.700 0.049 0.000 1.172 57 E HN 0.610 nan 8.360 nan 0.000 0.445 58 G N 2.941 111.814 108.800 0.121 0.000 2.613 58 G HA2 -0.231 3.738 3.960 0.015 0.000 0.199 58 G HA3 -0.231 3.738 3.960 0.015 0.000 0.199 58 G C 0.868 175.696 174.900 -0.120 0.000 0.991 58 G CA 0.020 45.164 45.100 0.074 0.000 0.756 58 G HN 0.490 nan 8.290 nan 0.000 0.515 59 E N 1.640 121.807 120.200 -0.054 0.000 2.331 59 E HA 0.007 4.366 4.350 0.015 0.000 0.199 59 E C 1.831 178.396 176.600 -0.058 0.000 1.008 59 E CA 1.482 57.846 56.400 -0.061 0.000 0.843 59 E CB -0.235 29.528 29.700 0.105 0.000 0.761 59 E HN 0.495 nan 8.360 nan 0.000 0.507 60 K N 0.582 120.908 120.400 -0.124 0.000 2.288 60 K HA -0.034 4.295 4.320 0.015 0.000 0.201 60 K C 2.030 178.339 176.600 -0.485 0.000 1.048 60 K CA 1.097 57.300 56.287 -0.141 0.000 0.956 60 K CB -0.080 32.450 32.500 0.050 0.000 0.746 60 K HN 0.323 nan 8.250 nan 0.000 0.461 61 S N -0.252 114.881 115.700 -0.946 0.000 2.500 61 S HA -0.179 4.300 4.470 0.015 0.000 0.239 61 S C 1.690 176.087 174.600 -0.339 0.000 0.989 61 S CA 0.706 58.435 58.200 -0.785 0.000 0.951 61 S CB -0.238 62.631 63.200 -0.552 0.000 0.759 61 S HN 0.452 nan 8.310 nan 0.000 0.523 62 Y N 1.253 121.286 120.300 -0.444 0.000 2.472 62 Y HA 0.290 4.850 4.550 0.016 0.000 0.288 62 Y C 2.071 177.773 175.900 -0.330 0.000 1.154 62 Y CA 0.701 58.583 58.100 -0.364 0.000 1.238 62 Y CB -0.405 37.713 38.460 -0.571 0.000 1.287 62 Y HN 0.284 nan 8.280 nan 0.000 0.524 63 H N 0.075 119.048 119.070 -0.161 0.000 2.489 63 H HA -0.071 4.493 4.556 0.015 0.000 0.293 63 H C 1.823 176.957 175.328 -0.324 0.000 1.066 63 H CA 1.573 57.481 56.048 -0.234 0.000 1.305 63 H CB 0.209 29.944 29.762 -0.044 0.000 1.386 63 H HN 0.483 nan 8.280 nan 0.000 0.551 64 E N 0.178 120.263 120.200 -0.193 0.000 2.033 64 E HA -0.074 4.285 4.350 0.015 0.000 0.189 64 E C -0.546 175.860 176.600 -0.324 0.000 0.979 64 E CA 0.612 56.953 56.400 -0.098 0.000 0.802 64 E CB -0.426 29.309 29.700 0.060 0.000 0.763 64 E HN 0.454 nan 8.360 nan 0.000 0.449 65 P HA -0.131 nan 4.420 nan 0.000 0.221 65 P C 1.649 178.481 177.300 -0.779 0.000 1.150 65 P CA 0.858 63.479 63.100 -0.799 0.000 0.800 65 P CB 0.121 31.241 31.700 -0.966 0.000 0.787 66 L N -0.226 120.526 121.223 -0.785 0.000 2.027 66 L HA -0.071 4.278 4.340 0.015 0.000 0.206 66 L C 2.251 178.920 176.870 -0.334 0.000 1.074 66 L CA 1.824 56.309 54.840 -0.592 0.000 0.745 66 L CB -0.994 40.748 42.059 -0.529 0.000 0.898 66 L HN -0.231 nan 8.230 nan 0.000 0.433 67 V N -1.069 118.619 119.914 -0.378 0.000 2.403 67 V HA -0.110 4.019 4.120 0.015 0.000 0.239 67 V C 2.534 178.457 176.094 -0.285 0.000 1.041 67 V CA 1.156 63.252 62.300 -0.341 0.000 1.051 67 V CB -0.835 30.729 31.823 -0.433 0.000 0.704 67 V HN 0.459 nan 8.190 nan 0.000 0.472 68 H N 0.089 119.113 119.070 -0.077 0.000 2.387 68 H HA -0.068 4.495 4.556 0.013 0.000 0.299 68 H C -0.176 175.110 175.328 -0.071 0.000 1.099 68 H CA 1.667 57.734 56.048 0.032 0.000 1.315 68 H CB -1.794 28.064 29.762 0.159 0.000 1.380 68 H HN 0.394 nan 8.280 nan 0.000 0.513 69 P HA -0.102 nan 4.420 nan 0.000 0.214 69 P C 1.697 179.054 177.300 0.096 0.000 1.163 69 P CA 2.009 64.980 63.100 -0.215 0.000 0.883 69 P CB -0.104 31.309 31.700 -0.479 0.000 0.788 70 A N -0.875 122.049 122.820 0.173 0.000 1.877 70 A HA -0.197 4.132 4.320 0.015 0.000 0.216 70 A C 2.150 179.785 177.584 0.085 0.000 1.186 70 A CA 1.898 54.052 52.037 0.195 0.000 0.620 70 A CB -1.538 17.508 19.000 0.076 0.000 0.822 70 A HN 0.039 nan 8.150 nan 0.000 0.443 71 M N -0.473 119.104 119.600 -0.039 0.000 2.202 71 M HA -0.071 4.418 4.480 0.015 0.000 0.262 71 M C 2.003 178.246 176.300 -0.096 0.000 1.063 71 M CA 1.271 56.444 55.300 -0.212 0.000 1.097 71 M CB -1.202 31.011 32.600 -0.646 0.000 1.382 71 M HN 0.402 nan 8.290 nan 0.000 0.413 72 L N -1.008 120.240 121.223 0.043 0.000 2.341 72 L HA -0.024 4.325 4.340 0.015 0.000 0.214 72 L C 2.465 179.351 176.870 0.028 0.000 1.115 72 L CA 0.473 55.363 54.840 0.083 0.000 0.820 72 L CB -0.625 41.497 42.059 0.105 0.000 0.944 72 L HN 0.206 nan 8.230 nan 0.000 0.452 73 A N -1.855 120.991 122.820 0.043 0.000 2.072 73 A HA -0.092 4.238 4.320 0.015 0.000 0.216 73 A C 1.119 178.742 177.584 0.066 0.000 1.156 73 A CA 0.309 52.369 52.037 0.039 0.000 0.701 73 A CB -0.438 18.657 19.000 0.158 0.000 0.816 73 A HN 0.284 nan 8.150 nan 0.000 0.458 74 H N 0.780 119.868 119.070 0.030 0.000 2.683 74 H HA 0.188 4.742 4.556 -0.004 0.000 0.339 74 H C -1.612 173.728 175.328 0.019 0.000 1.081 74 H CA -1.307 54.758 56.048 0.029 0.000 1.432 74 H CB 1.462 31.234 29.762 0.016 0.000 1.462 74 H HN 0.114 nan 8.280 nan 0.000 0.557 75 P HA -0.037 nan 4.420 nan 0.000 0.229 75 P C -0.301 177.109 177.300 0.183 0.000 1.160 75 P CA 0.792 63.922 63.100 0.051 0.000 0.777 75 P CB 0.885 32.555 31.700 -0.050 0.000 0.814 76 N N -0.520 118.445 118.700 0.440 0.000 3.506 76 N HA 0.083 4.833 4.740 0.015 0.000 0.174 76 N C -2.999 172.570 175.510 0.099 0.000 1.488 76 N CA -0.677 52.513 53.050 0.234 0.000 0.834 76 N CB 1.224 39.805 38.487 0.157 0.000 1.677 76 N HN -0.137 nan 8.380 nan 0.000 0.654 77 P HA 0.199 nan 4.420 nan 0.000 0.247 77 P C 0.081 177.308 177.300 -0.122 0.000 1.756 77 P CA -0.182 62.728 63.100 -0.318 0.000 1.117 77 P CB 0.287 31.808 31.700 -0.297 0.000 1.869 78 R N 1.428 121.882 120.500 -0.077 0.000 2.080 78 R HA 0.075 4.424 4.340 0.015 0.000 0.222 78 R C 1.193 177.495 176.300 0.003 0.000 1.107 78 R CA 0.608 56.700 56.100 -0.014 0.000 0.980 78 R CB 0.162 30.464 30.300 0.003 0.000 0.879 78 R HN 0.248 nan 8.270 nan 0.000 0.439 79 R N 1.318 121.821 120.500 0.005 0.000 2.337 79 R HA 0.295 4.644 4.340 0.015 0.000 0.319 79 R C -1.463 174.935 176.300 0.164 0.000 0.954 79 R CA -0.254 55.896 56.100 0.084 0.000 0.840 79 R CB 1.352 31.684 30.300 0.053 0.000 1.164 79 R HN -0.137 nan 8.270 nan 0.000 0.472 80 V N 5.473 125.473 119.914 0.143 0.000 2.581 80 V HA 0.459 4.588 4.120 0.015 0.000 0.303 80 V C -0.759 175.339 176.094 0.006 0.000 1.041 80 V CA -0.982 61.361 62.300 0.072 0.000 0.907 80 V CB 1.678 33.485 31.823 -0.027 0.000 0.994 80 V HN 0.590 nan 8.190 nan 0.000 0.442 81 L N 5.956 127.046 121.223 -0.221 0.000 2.333 81 L HA 0.692 5.041 4.340 0.015 0.000 0.280 81 L C -0.806 175.873 176.870 -0.319 0.000 1.004 81 L CA 0.120 54.644 54.840 -0.525 0.000 0.820 81 L CB 1.220 42.508 42.059 -1.285 0.000 1.247 81 L HN 0.554 nan 8.230 nan 0.000 0.416 82 I N 6.247 126.656 120.570 -0.268 0.000 2.406 82 I HA 0.415 4.594 4.170 0.015 0.000 0.290 82 I C -0.612 175.386 176.117 -0.199 0.000 0.999 82 I CA -0.479 60.705 61.300 -0.193 0.000 1.124 82 I CB 1.830 39.742 38.000 -0.146 0.000 1.289 82 I HN 0.521 nan 8.210 nan 0.000 0.441 83 I N 5.808 126.292 120.570 -0.144 0.000 2.330 83 I HA 0.574 4.753 4.170 0.015 0.000 0.289 83 I C 0.798 176.864 176.117 -0.085 0.000 1.001 83 I CA 0.101 61.327 61.300 -0.124 0.000 1.193 83 I CB 1.179 39.141 38.000 -0.063 0.000 1.345 83 I HN 0.921 nan 8.210 nan 0.000 0.461 84 G N 4.246 112.990 108.800 -0.094 0.000 2.481 84 G HA2 0.019 3.988 3.960 0.015 0.000 0.230 84 G HA3 0.019 3.988 3.960 0.015 0.000 0.230 84 G C 0.542 175.421 174.900 -0.034 0.000 1.210 84 G CA -0.051 45.016 45.100 -0.055 0.000 0.936 84 G HN 1.504 nan 8.290 nan 0.000 0.583 85 G N -0.612 108.200 108.800 0.021 0.000 2.295 85 G HA2 0.172 4.141 3.960 0.015 0.000 0.287 85 G HA3 0.172 4.141 3.960 0.015 0.000 0.287 85 G C 1.927 176.826 174.900 -0.001 0.000 1.055 85 G CA 1.212 46.336 45.100 0.041 0.000 0.922 85 G HN 2.390 nan 8.290 nan 0.000 0.503 86 G N 0.447 109.245 108.800 -0.003 0.000 2.479 86 G HA2 -0.069 3.900 3.960 0.015 0.000 0.220 86 G HA3 -0.069 3.900 3.960 0.015 0.000 0.220 86 G C 1.243 176.137 174.900 -0.009 0.000 1.115 86 G CA 1.554 46.644 45.100 -0.016 0.000 0.757 86 G HN 0.839 nan 8.290 nan 0.000 0.560 87 D N -1.433 118.971 120.400 0.007 0.000 2.317 87 D HA 0.241 4.890 4.640 0.015 0.000 0.211 87 D C 1.883 178.153 176.300 -0.050 0.000 0.966 87 D CA 0.974 54.974 54.000 0.000 0.000 0.876 87 D CB -0.299 40.526 40.800 0.041 0.000 0.927 87 D HN 0.424 nan 8.370 nan 0.000 0.519 88 G N -0.517 108.235 108.800 -0.081 0.000 2.199 88 G HA2 -0.293 3.676 3.960 0.015 0.000 0.254 88 G HA3 -0.293 3.676 3.960 0.015 0.000 0.254 88 G C 1.289 176.055 174.900 -0.224 0.000 0.982 88 G CA 0.333 45.360 45.100 -0.122 0.000 0.632 88 G HN 0.638 nan 8.290 nan 0.000 0.529 89 G N 0.862 109.405 108.800 -0.428 0.000 2.446 89 G HA2 0.165 4.134 3.960 0.015 0.000 0.217 89 G HA3 0.165 4.134 3.960 0.015 0.000 0.217 89 G C 2.034 176.574 174.900 -0.600 0.000 1.168 89 G CA 2.867 47.428 45.100 -0.897 0.000 0.771 89 G HN 1.628 nan 8.290 nan 0.000 0.551 90 A N 0.723 123.338 122.820 -0.341 0.000 1.865 90 A HA -0.007 4.323 4.320 0.015 0.000 0.217 90 A C 2.400 179.916 177.584 -0.113 0.000 1.191 90 A CA 1.504 53.484 52.037 -0.094 0.000 0.623 90 A CB -0.505 18.502 19.000 0.011 0.000 0.826 90 A HN 0.418 nan 8.150 nan 0.000 0.444 91 I N -1.009 119.491 120.570 -0.116 0.000 2.493 91 I HA -0.207 3.972 4.170 0.015 0.000 0.254 91 I C 2.577 178.648 176.117 -0.077 0.000 1.160 91 I CA 1.363 62.602 61.300 -0.103 0.000 1.445 91 I CB -0.190 37.731 38.000 -0.130 0.000 1.086 91 I HN 0.417 nan 8.210 nan 0.000 0.433 92 R N 0.619 121.065 120.500 -0.088 0.000 2.075 92 R HA -0.177 4.172 4.340 0.015 0.000 0.232 92 R C 2.007 178.310 176.300 0.006 0.000 1.126 92 R CA 1.473 57.547 56.100 -0.043 0.000 0.963 92 R CB -0.101 30.160 30.300 -0.065 0.000 0.858 92 R HN 0.334 nan 8.270 nan 0.000 0.435 93 E N 0.256 120.449 120.200 -0.011 0.000 2.106 93 E HA -0.109 4.250 4.350 0.015 0.000 0.192 93 E C 2.094 178.782 176.600 0.145 0.000 0.984 93 E CA 0.920 57.354 56.400 0.058 0.000 0.806 93 E CB -0.190 29.423 29.700 -0.145 0.000 0.750 93 E HN 0.194 nan 8.360 nan 0.000 0.458 94 V N 1.561 121.508 119.914 0.056 0.000 2.407 94 V HA -0.208 3.921 4.120 0.015 0.000 0.248 94 V C 2.403 178.605 176.094 0.180 0.000 1.055 94 V CA 1.229 63.598 62.300 0.116 0.000 1.049 94 V CB -0.437 31.384 31.823 -0.004 0.000 0.662 94 V HN 0.223 nan 8.190 nan 0.000 0.455 95 L N -0.536 120.750 121.223 0.105 0.000 2.376 95 L HA -0.100 4.249 4.340 0.015 0.000 0.219 95 L C 2.265 179.197 176.870 0.103 0.000 1.133 95 L CA 1.055 55.956 54.840 0.102 0.000 0.816 95 L CB -0.529 41.578 42.059 0.080 0.000 0.933 95 L HN 0.322 nan 8.230 nan 0.000 0.449 96 K N -1.025 119.436 120.400 0.103 0.000 2.515 96 K HA -0.030 4.299 4.320 0.015 0.000 0.196 96 K C 0.189 176.726 176.600 -0.105 0.000 1.038 96 K CA 0.401 56.687 56.287 -0.002 0.000 0.967 96 K CB -0.046 32.441 32.500 -0.021 0.000 0.780 96 K HN 0.354 nan 8.250 nan 0.000 0.483 97 H N 1.540 120.652 119.070 0.070 0.000 2.705 97 H HA 0.014 4.580 4.556 0.016 0.000 0.291 97 H C 0.833 176.184 175.328 0.038 0.000 1.085 97 H CA 0.016 56.096 56.048 0.054 0.000 1.357 97 H CB 1.072 30.874 29.762 0.066 0.000 1.419 97 H HN 0.322 nan 8.280 nan 0.000 0.462 98 E N 2.224 122.483 120.200 0.098 0.000 2.209 98 E HA -0.212 4.147 4.350 0.015 0.000 0.196 98 E C 0.612 177.259 176.600 0.080 0.000 0.993 98 E CA 1.198 57.640 56.400 0.070 0.000 0.819 98 E CB 0.142 29.865 29.700 0.038 0.000 0.745 98 E HN 0.490 nan 8.360 nan 0.000 0.477 99 E N 1.272 121.534 120.200 0.103 0.000 2.110 99 E HA -0.044 4.315 4.350 0.015 0.000 0.193 99 E C 0.476 177.112 176.600 0.060 0.000 0.988 99 E CA 0.617 57.063 56.400 0.077 0.000 0.804 99 E CB -0.087 29.660 29.700 0.079 0.000 0.745 99 E HN 0.060 nan 8.360 nan 0.000 0.458 100 V N 2.072 122.031 119.914 0.074 0.000 2.644 100 V HA -0.138 3.991 4.120 0.015 0.000 0.305 100 V C 1.096 177.223 176.094 0.054 0.000 1.053 100 V CA 1.074 63.407 62.300 0.056 0.000 1.186 100 V CB 0.570 32.437 31.823 0.074 0.000 0.895 100 V HN 0.245 nan 8.190 nan 0.000 0.490 101 E N 2.418 122.645 120.200 0.046 0.000 2.441 101 E HA 0.200 4.559 4.350 0.015 0.000 0.212 101 E C 0.409 177.043 176.600 0.057 0.000 0.840 101 E CA 0.025 56.453 56.400 0.047 0.000 1.143 101 E CB 1.233 30.954 29.700 0.035 0.000 1.153 101 E HN 0.825 nan 8.360 nan 0.000 0.539 102 E N 0.891 121.126 120.200 0.059 0.000 2.321 102 E HA 0.322 4.681 4.350 0.015 0.000 0.281 102 E C -1.822 174.823 176.600 0.074 0.000 0.910 102 E CA -0.467 55.976 56.400 0.071 0.000 0.770 102 E CB 2.193 31.938 29.700 0.076 0.000 1.225 102 E HN -0.162 nan 8.360 nan 0.000 0.417 103 V N 5.782 125.726 119.914 0.050 0.000 2.483 103 V HA 0.460 4.589 4.120 0.015 0.000 0.297 103 V C -0.180 175.912 176.094 -0.004 0.000 1.027 103 V CA -0.592 61.715 62.300 0.013 0.000 0.855 103 V CB 1.478 33.274 31.823 -0.044 0.000 0.995 103 V HN 0.666 nan 8.190 nan 0.000 0.424 104 I N 5.320 125.888 120.570 -0.002 0.000 2.354 104 I HA 0.511 4.690 4.170 0.015 0.000 0.292 104 I C -0.201 175.804 176.117 -0.188 0.000 0.989 104 I CA -0.285 60.982 61.300 -0.054 0.000 1.188 104 I CB 1.660 39.693 38.000 0.055 0.000 1.342 104 I HN 0.550 nan 8.210 nan 0.000 0.457 105 M N 7.296 126.778 119.600 -0.196 0.000 2.243 105 M HA 0.492 4.981 4.480 0.015 0.000 0.324 105 M C -1.650 174.493 176.300 -0.263 0.000 1.031 105 M CA -0.625 54.544 55.300 -0.217 0.000 0.949 105 M CB 1.605 34.110 32.600 -0.158 0.000 1.615 105 M HN 0.281 nan 8.290 nan 0.000 0.430 106 V N 4.102 123.831 119.914 -0.310 0.000 2.304 106 V HA 0.402 4.531 4.120 0.015 0.000 0.278 106 V C -0.734 175.240 176.094 -0.200 0.000 1.018 106 V CA -0.553 61.558 62.300 -0.314 0.000 0.814 106 V CB 1.095 32.623 31.823 -0.492 0.000 1.021 106 V HN 0.813 nan 8.190 nan 0.000 0.440 107 E N 3.409 123.515 120.200 -0.157 0.000 2.187 107 E HA 0.447 4.806 4.350 0.015 0.000 0.268 107 E C 0.321 176.829 176.600 -0.154 0.000 0.896 107 E CA -0.481 55.837 56.400 -0.136 0.000 0.766 107 E CB 1.902 31.540 29.700 -0.103 0.000 1.142 107 E HN 0.512 nan 8.360 nan 0.000 0.408 108 I N 2.343 122.782 120.570 -0.217 0.000 2.716 108 I HA 0.064 4.243 4.170 0.015 0.000 0.259 108 I C 0.009 175.865 176.117 -0.434 0.000 1.172 108 I CA 0.589 61.686 61.300 -0.339 0.000 1.478 108 I CB 0.501 38.210 38.000 -0.485 0.000 1.104 108 I HN 0.454 nan 8.210 nan 0.000 0.439 109 D N 1.196 121.406 120.400 -0.316 0.000 2.454 109 D HA 0.062 4.711 4.640 0.015 0.000 0.225 109 D C 0.715 177.010 176.300 -0.009 0.000 1.081 109 D CA -0.122 53.804 54.000 -0.123 0.000 0.864 109 D CB 1.509 42.276 40.800 -0.054 0.000 1.040 109 D HN 0.073 nan 8.370 nan 0.000 0.517 110 K N 2.970 123.394 120.400 0.040 0.000 2.283 110 K HA -0.132 4.197 4.320 0.015 0.000 0.202 110 K C 1.533 178.159 176.600 0.043 0.000 1.048 110 K CA 0.804 57.110 56.287 0.032 0.000 0.948 110 K CB 0.355 32.879 32.500 0.040 0.000 0.742 110 K HN -0.005 nan 8.250 nan 0.000 0.458 111 K N 0.311 120.752 120.400 0.068 0.000 2.097 111 K HA -0.065 4.264 4.320 0.015 0.000 0.206 111 K C 1.635 178.267 176.600 0.054 0.000 1.049 111 K CA 1.050 57.375 56.287 0.064 0.000 0.933 111 K CB -0.186 32.358 32.500 0.073 0.000 0.717 111 K HN -0.031 nan 8.250 nan 0.000 0.442 112 V N 0.898 120.839 119.914 0.045 0.000 2.392 112 V HA -0.253 3.876 4.120 0.015 0.000 0.249 112 V C 2.130 178.241 176.094 0.029 0.000 1.059 112 V CA 1.819 64.139 62.300 0.033 0.000 1.051 112 V CB -0.384 31.449 31.823 0.017 0.000 0.658 112 V HN 0.283 nan 8.190 nan 0.000 0.455 113 I N -0.262 120.319 120.570 0.018 0.000 2.202 113 I HA -0.207 3.972 4.170 0.015 0.000 0.242 113 I C 2.551 178.681 176.117 0.021 0.000 1.091 113 I CA 1.564 62.870 61.300 0.009 0.000 1.368 113 I CB -0.458 37.539 38.000 -0.006 0.000 1.058 113 I HN 0.376 nan 8.210 nan 0.000 0.410 114 E N 1.151 121.370 120.200 0.031 0.000 2.038 114 E HA -0.224 4.135 4.350 0.015 0.000 0.195 114 E C 2.299 178.939 176.600 0.067 0.000 1.000 114 E CA 1.422 57.844 56.400 0.036 0.000 0.803 114 E CB -0.173 29.552 29.700 0.042 0.000 0.750 114 E HN 0.471 nan 8.360 nan 0.000 0.448 115 I N 1.174 121.812 120.570 0.112 0.000 2.208 115 I HA -0.283 3.896 4.170 0.015 0.000 0.245 115 I C 2.411 178.652 176.117 0.207 0.000 1.097 115 I CA 0.921 62.357 61.300 0.226 0.000 1.363 115 I CB -0.232 37.855 38.000 0.145 0.000 1.051 115 I HN 0.023 nan 8.210 nan 0.000 0.413 116 S N 0.706 116.465 115.700 0.099 0.000 2.368 116 S HA -0.130 4.349 4.470 0.015 0.000 0.224 116 S C 2.284 176.904 174.600 0.034 0.000 1.029 116 S CA 1.224 59.464 58.200 0.066 0.000 0.988 116 S CB -0.344 62.875 63.200 0.031 0.000 0.838 116 S HN 0.546 nan 8.310 nan 0.000 0.462 117 A N 2.119 124.944 122.820 0.009 0.000 1.940 117 A HA -0.206 4.123 4.320 0.015 0.000 0.219 117 A C 1.960 179.506 177.584 -0.064 0.000 1.176 117 A CA 2.089 54.112 52.037 -0.023 0.000 0.631 117 A CB -0.409 18.577 19.000 -0.024 0.000 0.814 117 A HN 0.687 nan 8.150 nan 0.000 0.446 118 K N -3.685 116.642 120.400 -0.122 0.000 2.360 118 K HA 0.272 4.601 4.320 0.015 0.000 0.196 118 K C 1.066 177.421 176.600 -0.409 0.000 1.049 118 K CA 0.353 56.470 56.287 -0.284 0.000 1.049 118 K CB -0.086 32.168 32.500 -0.411 0.000 0.881 118 K HN 0.356 nan 8.250 nan 0.000 0.542 119 Y N 0.167 120.458 120.300 -0.016 0.000 2.539 119 Y HA 0.272 4.831 4.550 0.015 0.000 0.284 119 Y C 1.765 177.654 175.900 -0.019 0.000 1.134 119 Y CA -0.201 57.887 58.100 -0.020 0.000 1.251 119 Y CB 0.391 38.835 38.460 -0.027 0.000 1.260 119 Y HN -0.092 nan 8.280 nan 0.000 0.528 120 I N -0.943 119.704 120.570 0.127 0.000 2.364 120 I HA 0.143 4.322 4.170 0.015 0.000 0.241 120 I C 1.818 177.953 176.117 0.031 0.000 1.082 120 I CA 1.583 62.922 61.300 0.066 0.000 1.401 120 I CB -1.420 36.609 38.000 0.049 0.000 1.126 120 I HN 0.292 nan 8.210 nan 0.000 0.429 121 G N 2.084 110.892 108.800 0.013 0.000 2.221 121 G HA2 -0.254 3.715 3.960 0.015 0.000 0.265 121 G HA3 -0.254 3.715 3.960 0.015 0.000 0.265 121 G C 0.943 175.842 174.900 -0.003 0.000 1.041 121 G CA 0.685 45.782 45.100 -0.004 0.000 0.807 121 G HN 0.608 nan 8.290 nan 0.000 0.502 122 I N -2.397 118.171 120.570 -0.004 0.000 3.419 122 I HA 0.129 4.308 4.170 0.015 0.000 0.286 122 I C 1.886 177.985 176.117 -0.030 0.000 1.268 122 I CA 0.955 62.249 61.300 -0.010 0.000 1.414 122 I CB -0.121 37.875 38.000 -0.006 0.000 1.074 122 I HN 0.186 nan 8.210 nan 0.000 0.457 123 D N 2.053 122.432 120.400 -0.035 0.000 2.371 123 D HA -0.085 4.565 4.640 0.015 0.000 0.221 123 D C 1.511 177.800 176.300 -0.017 0.000 0.986 123 D CA 0.793 54.768 54.000 -0.042 0.000 0.899 123 D CB -0.282 40.493 40.800 -0.041 0.000 0.902 123 D HN 0.498 nan 8.370 nan 0.000 0.530 124 G N 0.688 109.483 108.800 -0.008 0.000 2.338 124 G HA2 -0.118 3.851 3.960 0.015 0.000 0.296 124 G HA3 -0.118 3.851 3.960 0.015 0.000 0.296 124 G C 1.142 176.050 174.900 0.013 0.000 1.040 124 G CA 0.541 45.644 45.100 0.003 0.000 1.004 124 G HN 1.112 nan 8.290 nan 0.000 0.509 125 G N -1.178 107.627 108.800 0.008 0.000 2.245 125 G HA2 -0.396 3.573 3.960 0.015 0.000 0.264 125 G HA3 -0.396 3.573 3.960 0.015 0.000 0.264 125 G C 1.461 176.388 174.900 0.045 0.000 0.985 125 G CA 0.954 46.064 45.100 0.017 0.000 0.625 125 G HN 1.169 nan 8.290 nan 0.000 0.536 126 I N 0.506 121.107 120.570 0.052 0.000 2.179 126 I HA -0.149 4.030 4.170 0.015 0.000 0.242 126 I C 2.901 179.039 176.117 0.034 0.000 1.088 126 I CA 1.550 62.900 61.300 0.082 0.000 1.357 126 I CB -0.362 37.643 38.000 0.008 0.000 1.051 126 I HN 0.281 nan 8.210 nan 0.000 0.409 127 L N 0.155 121.375 121.223 -0.005 0.000 2.012 127 L HA -0.256 4.093 4.340 0.015 0.000 0.210 127 L C 2.621 179.493 176.870 0.002 0.000 1.073 127 L CA 1.441 56.271 54.840 -0.016 0.000 0.748 127 L CB -0.623 41.423 42.059 -0.021 0.000 0.891 127 L HN 0.243 nan 8.230 nan 0.000 0.431 128 E N 0.638 120.843 120.200 0.009 0.000 2.077 128 E HA -0.195 4.164 4.350 0.015 0.000 0.193 128 E C 2.110 178.727 176.600 0.028 0.000 0.989 128 E CA 1.391 57.797 56.400 0.010 0.000 0.800 128 E CB 0.027 29.728 29.700 0.001 0.000 0.746 128 E HN 0.269 nan 8.360 nan 0.000 0.452 129 K N -0.586 119.848 120.400 0.057 0.000 2.148 129 K HA -0.059 4.270 4.320 0.015 0.000 0.204 129 K C 2.177 178.836 176.600 0.097 0.000 1.050 129 K CA 1.344 57.682 56.287 0.085 0.000 0.942 129 K CB -0.119 32.466 32.500 0.141 0.000 0.724 129 K HN 0.252 nan 8.250 nan 0.000 0.446 130 M N 0.420 120.066 119.600 0.077 0.000 2.288 130 M HA -0.061 4.428 4.480 0.015 0.000 0.266 130 M C 1.992 178.304 176.300 0.020 0.000 1.072 130 M CA 1.089 56.412 55.300 0.039 0.000 1.132 130 M CB -0.065 32.516 32.600 -0.031 0.000 1.386 130 M HN 0.099 nan 8.290 nan 0.000 0.432 131 L N -0.171 121.060 121.223 0.014 0.000 2.201 131 L HA -0.135 4.215 4.340 0.015 0.000 0.212 131 L C 1.993 178.872 176.870 0.015 0.000 1.105 131 L CA 1.091 55.936 54.840 0.009 0.000 0.775 131 L CB -0.286 41.776 42.059 0.005 0.000 0.913 131 L HN 0.341 nan 8.230 nan 0.000 0.440 132 S N -3.060 112.653 115.700 0.021 0.000 2.574 132 S HA 0.121 4.600 4.470 0.015 0.000 0.242 132 S C 0.154 174.770 174.600 0.026 0.000 0.982 132 S CA -0.482 57.730 58.200 0.020 0.000 0.977 132 S CB -0.152 63.057 63.200 0.015 0.000 0.814 132 S HN 0.351 nan 8.310 nan 0.000 0.464 133 D N 1.632 122.052 120.400 0.034 0.000 2.704 133 D HA -0.145 4.504 4.640 0.015 0.000 0.232 133 D C 0.352 176.679 176.300 0.044 0.000 1.183 133 D CA 0.841 54.867 54.000 0.042 0.000 0.647 133 D CB -0.847 39.973 40.800 0.033 0.000 1.013 133 D HN 0.564 nan 8.370 nan 0.000 0.415 134 K N -0.454 119.978 120.400 0.053 0.000 2.447 134 K HA 0.049 4.378 4.320 0.015 0.000 0.205 134 K C 0.248 176.865 176.600 0.028 0.000 1.059 134 K CA -0.499 55.806 56.287 0.031 0.000 1.065 134 K CB 0.816 33.324 32.500 0.013 0.000 0.885 134 K HN 0.357 nan 8.250 nan 0.000 0.545 135 H N 1.837 120.908 119.070 0.002 0.000 2.548 135 H HA 0.105 4.669 4.556 0.013 0.000 0.331 135 H C 0.614 175.946 175.328 0.007 0.000 1.093 135 H CA 0.462 56.511 56.048 0.002 0.000 1.367 135 H CB 1.175 30.936 29.762 -0.001 0.000 1.455 135 H HN 0.079 nan 8.280 nan 0.000 0.519 136 E N 4.042 124.186 120.200 -0.093 0.000 2.015 136 E HA -0.126 4.233 4.350 0.015 0.000 0.191 136 E C 1.462 178.151 176.600 0.148 0.000 0.991 136 E CA 1.160 57.571 56.400 0.018 0.000 0.802 136 E CB 0.227 29.892 29.700 -0.060 0.000 0.759 136 E HN 0.622 nan 8.360 nan 0.000 0.447 137 K N 0.156 120.725 120.400 0.282 0.000 2.211 137 K HA 0.101 4.430 4.320 0.015 0.000 0.201 137 K C 1.167 177.861 176.600 0.157 0.000 1.052 137 K CA 0.538 56.950 56.287 0.208 0.000 0.973 137 K CB 0.268 32.877 32.500 0.182 0.000 0.766 137 K HN -0.034 nan 8.250 nan 0.000 0.466 138 G N 1.336 110.235 108.800 0.165 0.000 2.356 138 G HA2 0.248 4.217 3.960 0.015 0.000 0.298 138 G HA3 0.248 4.217 3.960 0.015 0.000 0.298 138 G C -0.764 174.126 174.900 -0.016 0.000 1.145 138 G CA -0.334 44.701 45.100 -0.108 0.000 0.850 138 G HN -0.152 nan 8.290 nan 0.000 0.487 139 K N 1.401 121.787 120.400 -0.024 0.000 2.463 139 K HA 0.375 4.704 4.320 0.015 0.000 0.255 139 K C -1.302 175.274 176.600 -0.041 0.000 0.942 139 K CA -0.873 55.415 56.287 0.001 0.000 0.814 139 K CB 1.971 34.495 32.500 0.039 0.000 1.122 139 K HN 0.382 nan 8.250 nan 0.000 0.425 140 L N 5.247 126.449 121.223 -0.036 0.000 2.295 140 L HA 0.581 4.930 4.340 0.015 0.000 0.285 140 L C -0.868 175.973 176.870 -0.049 0.000 1.035 140 L CA -0.180 54.624 54.840 -0.060 0.000 0.806 140 L CB 0.737 42.766 42.059 -0.049 0.000 1.214 140 L HN 0.540 nan 8.230 nan 0.000 0.426 141 I N 6.088 126.604 120.570 -0.089 0.000 2.478 141 I HA 0.317 4.496 4.170 0.015 0.000 0.287 141 I C -0.803 175.267 176.117 -0.079 0.000 1.042 141 I CA -0.705 60.554 61.300 -0.069 0.000 1.067 141 I CB 1.938 39.877 38.000 -0.101 0.000 1.233 141 I HN 0.390 nan 8.210 nan 0.000 0.431 142 I N 5.446 125.996 120.570 -0.034 0.000 2.308 142 I HA 0.570 4.749 4.170 0.015 0.000 0.293 142 I C 0.712 176.816 176.117 -0.021 0.000 1.078 142 I CA 0.309 61.589 61.300 -0.034 0.000 1.292 142 I CB 0.036 38.035 38.000 -0.002 0.000 1.423 142 I HN 0.798 nan 8.210 nan 0.000 0.493 143 G N 5.190 113.957 108.800 -0.055 0.000 2.441 143 G HA2 0.196 4.165 3.960 0.015 0.000 0.294 143 G HA3 0.196 4.165 3.960 0.015 0.000 0.294 143 G C -1.763 173.104 174.900 -0.055 0.000 1.393 143 G CA -0.648 44.440 45.100 -0.020 0.000 0.796 143 G HN 0.374 nan 8.290 nan 0.000 0.494 144 D N -0.226 120.170 120.400 -0.006 0.000 2.339 144 D HA 0.466 5.115 4.640 0.015 0.000 0.241 144 D C 1.602 177.925 176.300 0.037 0.000 1.183 144 D CA 0.587 54.575 54.000 -0.020 0.000 0.859 144 D CB 0.994 41.796 40.800 0.004 0.000 1.067 144 D HN 0.561 nan 8.370 nan 0.000 0.484 145 G N 2.659 111.451 108.800 -0.012 0.000 2.469 145 G HA2 -0.253 3.716 3.960 0.015 0.000 0.220 145 G HA3 -0.253 3.716 3.960 0.015 0.000 0.220 145 G C 1.542 176.558 174.900 0.192 0.000 1.136 145 G CA 0.870 46.010 45.100 0.065 0.000 0.759 145 G HN 0.493 nan 8.290 nan 0.000 0.562 146 V N 0.752 120.702 119.914 0.060 0.000 2.332 146 V HA -0.163 3.966 4.120 0.015 0.000 0.248 146 V C 2.858 179.076 176.094 0.206 0.000 1.055 146 V CA 2.064 64.450 62.300 0.143 0.000 1.038 146 V CB -0.279 31.541 31.823 -0.005 0.000 0.651 146 V HN 0.241 nan 8.190 nan 0.000 0.450 147 K N -0.665 119.827 120.400 0.152 0.000 2.103 147 K HA -0.073 4.256 4.320 0.015 0.000 0.204 147 K C 2.015 178.716 176.600 0.168 0.000 1.052 147 K CA 1.300 57.669 56.287 0.137 0.000 0.945 147 K CB -0.737 31.828 32.500 0.109 0.000 0.722 147 K HN 0.494 nan 8.250 nan 0.000 0.443 148 F N 1.795 121.791 119.950 0.076 0.000 2.095 148 F HA -0.208 4.325 4.527 0.011 0.000 0.298 148 F C 2.109 177.979 175.800 0.115 0.000 1.104 148 F CA 1.028 59.079 58.000 0.084 0.000 1.232 148 F CB -0.290 38.750 39.000 0.066 0.000 0.987 148 F HN -0.111 nan 8.300 nan 0.000 0.475 149 I N 0.974 121.726 120.570 0.303 0.000 2.530 149 I HA -0.254 3.925 4.170 0.015 0.000 0.257 149 I C 2.081 178.228 176.117 0.050 0.000 1.179 149 I CA 1.458 62.881 61.300 0.205 0.000 1.440 149 I CB -0.631 37.549 38.000 0.300 0.000 1.087 149 I HN 0.281 nan 8.210 nan 0.000 0.440 150 E N -0.077 120.147 120.200 0.039 0.000 2.106 150 E HA -0.196 4.163 4.350 0.015 0.000 0.192 150 E C 1.408 177.980 176.600 -0.047 0.000 0.984 150 E CA 1.295 57.699 56.400 0.006 0.000 0.806 150 E CB -0.057 29.659 29.700 0.027 0.000 0.750 150 E HN 0.612 nan 8.360 nan 0.000 0.458 151 E N -0.017 120.116 120.200 -0.111 0.000 2.538 151 E HA 0.140 4.500 4.350 0.015 0.000 0.207 151 E C -0.231 176.248 176.600 -0.202 0.000 1.002 151 E CA -0.165 56.155 56.400 -0.132 0.000 0.952 151 E CB 0.515 30.148 29.700 -0.111 0.000 1.031 151 E HN 0.099 nan 8.360 nan 0.000 0.476 152 N N 0.841 119.378 118.700 -0.273 0.000 2.238 152 N HA 0.311 5.060 4.740 0.015 0.000 0.302 152 N C -0.706 174.787 175.510 -0.028 0.000 1.072 152 N CA -0.138 52.756 53.050 -0.260 0.000 0.792 152 N CB 2.201 40.282 38.487 -0.678 0.000 1.425 152 N HN -0.006 nan 8.380 nan 0.000 0.478 153 S N -1.577 114.075 115.700 -0.080 0.000 2.790 153 S HA 0.766 5.245 4.470 0.015 0.000 0.292 153 S C 0.337 174.665 174.600 -0.453 0.000 1.197 153 S CA -0.133 58.015 58.200 -0.087 0.000 0.851 153 S CB 1.465 64.622 63.200 -0.071 0.000 1.217 153 S HN 0.828 nan 8.310 nan 0.000 0.526 154 G N -0.067 108.527 108.800 -0.343 0.000 2.203 154 G HA2 -0.093 3.876 3.960 0.015 0.000 0.231 154 G HA3 -0.093 3.876 3.960 0.015 0.000 0.231 154 G C -0.626 173.948 174.900 -0.543 0.000 1.058 154 G CA -0.195 44.664 45.100 -0.403 0.000 0.781 154 G HN 0.695 nan 8.290 nan 0.000 0.496 155 F N 0.411 120.376 119.950 0.025 0.000 2.458 155 F HA 0.475 5.018 4.527 0.026 0.000 0.336 155 F C 1.137 176.943 175.800 0.011 0.000 1.114 155 F CA -1.221 56.793 58.000 0.024 0.000 0.987 155 F CB 1.366 40.399 39.000 0.055 0.000 1.130 155 F HN -0.027 nan 8.300 nan 0.000 0.458 156 D N 1.323 121.793 120.400 0.117 0.000 2.149 156 D HA 0.002 4.651 4.640 0.015 0.000 0.201 156 D C 0.201 176.489 176.300 -0.019 0.000 0.972 156 D CA 1.431 55.411 54.000 -0.032 0.000 0.835 156 D CB 0.437 40.995 40.800 -0.402 0.000 0.966 156 D HN 0.096 nan 8.370 nan 0.000 0.476 157 V N 1.352 121.269 119.914 0.004 0.000 2.709 157 V HA 0.378 4.507 4.120 0.015 0.000 0.308 157 V C -0.310 175.790 176.094 0.009 0.000 1.062 157 V CA -0.715 61.590 62.300 0.008 0.000 0.901 157 V CB 2.901 34.672 31.823 -0.086 0.000 1.003 157 V HN -0.091 nan 8.190 nan 0.000 0.425 158 I N 5.280 125.846 120.570 -0.008 0.000 2.418 158 I HA 0.529 4.708 4.170 0.015 0.000 0.287 158 I C -0.930 175.030 176.117 -0.261 0.000 1.008 158 I CA -0.367 60.871 61.300 -0.103 0.000 1.104 158 I CB 1.871 39.902 38.000 0.052 0.000 1.264 158 I HN 0.435 nan 8.210 nan 0.000 0.438 159 I N 6.977 127.404 120.570 -0.238 0.000 2.382 159 I HA 0.348 4.527 4.170 0.015 0.000 0.286 159 I C -0.597 175.405 176.117 -0.191 0.000 1.002 159 I CA -0.813 60.351 61.300 -0.226 0.000 1.135 159 I CB 1.990 39.904 38.000 -0.143 0.000 1.288 159 I HN 0.165 nan 8.210 nan 0.000 0.448 160 V N 4.812 124.602 119.914 -0.207 0.000 2.328 160 V HA 0.259 4.388 4.120 0.015 0.000 0.278 160 V C -0.446 175.672 176.094 0.040 0.000 1.021 160 V CA -0.300 61.948 62.300 -0.086 0.000 0.838 160 V CB 1.499 33.273 31.823 -0.081 0.000 0.999 160 V HN 0.663 nan 8.190 nan 0.000 0.447 161 D N 3.482 123.929 120.400 0.079 0.000 2.634 161 D HA 0.306 4.955 4.640 0.015 0.000 0.318 161 D C 0.514 176.909 176.300 0.158 0.000 1.226 161 D CA -0.064 54.054 54.000 0.198 0.000 0.899 161 D CB 0.738 41.670 40.800 0.219 0.000 1.025 161 D HN 0.603 nan 8.370 nan 0.000 0.501 162 S N -0.055 115.744 115.700 0.165 0.000 2.647 162 S HA 0.679 5.158 4.470 0.015 0.000 0.284 162 S C 0.707 175.403 174.600 0.159 0.000 1.134 162 S CA -0.496 57.781 58.200 0.129 0.000 1.027 162 S CB 0.663 63.936 63.200 0.123 0.000 1.180 162 S HN 0.285 nan 8.310 nan 0.000 0.521 163 T N -1.070 113.555 114.554 0.118 0.000 2.810 163 T HA 0.393 4.752 4.350 0.015 0.000 0.277 163 T C -0.447 174.330 174.700 0.128 0.000 0.973 163 T CA -0.769 61.385 62.100 0.090 0.000 0.949 163 T CB -0.266 68.627 68.868 0.042 0.000 1.075 163 T HN 0.557 nan 8.240 nan 0.000 0.537 164 D N 2.530 122.977 120.400 0.079 0.000 2.423 164 D HA 0.139 4.788 4.640 0.015 0.000 0.238 164 D C -1.779 174.462 176.300 -0.097 0.000 1.142 164 D CA -1.262 52.743 54.000 0.009 0.000 0.884 164 D CB 0.449 41.234 40.800 -0.025 0.000 1.199 164 D HN 0.394 nan 8.370 nan 0.000 0.438 165 P HA -0.000 nan 4.420 nan 0.000 0.235 165 P C -0.417 176.770 177.300 -0.189 0.000 1.720 165 P CA 0.036 62.971 63.100 -0.276 0.000 1.003 165 P CB 0.072 31.362 31.700 -0.684 0.000 1.968 166 V N 1.427 121.270 119.914 -0.118 0.000 2.444 166 V HA 0.658 4.787 4.120 0.015 0.000 0.294 166 V C 0.754 176.822 176.094 -0.043 0.000 1.022 166 V CA 0.937 63.180 62.300 -0.095 0.000 0.850 166 V CB 0.967 32.728 31.823 -0.103 0.000 0.992 166 V HN 0.721 nan 8.190 nan 0.000 0.426 167 G N 8.115 116.896 108.800 -0.032 0.000 2.536 167 G HA2 -0.237 3.733 3.960 0.015 0.000 0.277 167 G HA3 -0.237 3.733 3.960 0.015 0.000 0.277 167 G C -1.512 173.389 174.900 0.002 0.000 1.155 167 G CA 0.359 45.454 45.100 -0.009 0.000 0.960 167 G HN 0.622 nan 8.290 nan 0.000 0.544 168 P HA 0.084 nan 4.420 nan 0.000 0.214 168 P C 2.295 179.593 177.300 -0.004 0.000 1.163 168 P CA 3.113 66.222 63.100 0.016 0.000 0.883 168 P CB -0.398 31.328 31.700 0.043 0.000 0.788 169 A N -0.056 122.766 122.820 0.003 0.000 2.131 169 A HA -0.251 4.078 4.320 0.015 0.000 0.220 169 A C 2.232 179.859 177.584 0.073 0.000 1.158 169 A CA 1.628 53.677 52.037 0.020 0.000 0.665 169 A CB -1.322 17.710 19.000 0.054 0.000 0.795 169 A HN 0.286 nan 8.150 nan 0.000 0.460 170 E N -0.666 119.558 120.200 0.039 0.000 2.171 170 E HA -0.228 4.131 4.350 0.015 0.000 0.197 170 E C 1.610 178.259 176.600 0.081 0.000 0.997 170 E CA 1.436 57.869 56.400 0.056 0.000 0.810 170 E CB -0.156 29.545 29.700 0.002 0.000 0.738 170 E HN 0.484 nan 8.360 nan 0.000 0.467 171 M N 0.234 119.832 119.600 -0.003 0.000 2.374 171 M HA -0.073 4.416 4.480 0.015 0.000 0.264 171 M C 1.978 178.134 176.300 -0.240 0.000 1.067 171 M CA 0.926 56.189 55.300 -0.061 0.000 1.103 171 M CB -0.511 32.048 32.600 -0.069 0.000 1.402 171 M HN 0.232 nan 8.290 nan 0.000 0.444 172 L N -1.710 119.310 121.223 -0.338 0.000 2.622 172 L HA -0.087 4.262 4.340 0.015 0.000 0.233 172 L C 0.702 177.189 176.870 -0.637 0.000 1.156 172 L CA 0.392 54.711 54.840 -0.868 0.000 0.866 172 L CB -0.338 41.357 42.059 -0.606 0.000 0.980 172 L HN 0.127 nan 8.230 nan 0.000 0.448 173 F N -1.469 118.354 119.950 -0.211 0.000 2.735 173 F HA 0.141 4.678 4.527 0.018 0.000 0.308 173 F C 1.280 177.045 175.800 -0.058 0.000 1.112 173 F CA -0.622 57.337 58.000 -0.069 0.000 1.235 173 F CB 0.330 39.389 39.000 0.099 0.000 1.027 173 F HN -0.089 nan 8.300 nan 0.000 0.528 174 S N -0.994 114.689 115.700 -0.028 0.000 2.646 174 S HA 0.205 4.684 4.470 0.015 0.000 0.276 174 S C 1.250 175.900 174.600 0.082 0.000 1.222 174 S CA -0.574 57.669 58.200 0.072 0.000 1.014 174 S CB 1.744 64.983 63.200 0.065 0.000 0.991 174 S HN 0.377 nan 8.310 nan 0.000 0.533 175 E N 0.903 121.203 120.200 0.167 0.000 2.049 175 E HA -0.273 4.086 4.350 0.015 0.000 0.198 175 E C 1.781 178.441 176.600 0.101 0.000 1.007 175 E CA 1.689 58.198 56.400 0.181 0.000 0.809 175 E CB -0.250 29.513 29.700 0.105 0.000 0.749 175 E HN 0.909 nan 8.360 nan 0.000 0.450 176 E N -0.486 119.754 120.200 0.067 0.000 2.085 176 E HA -0.219 4.140 4.350 0.015 0.000 0.194 176 E C 2.009 178.627 176.600 0.030 0.000 0.994 176 E CA 1.203 57.628 56.400 0.041 0.000 0.801 176 E CB -0.289 29.442 29.700 0.052 0.000 0.743 176 E HN 0.288 nan 8.360 nan 0.000 0.453 177 F N 0.494 120.388 119.950 -0.093 0.000 2.095 177 F HA -0.242 4.295 4.527 0.017 0.000 0.298 177 F C 1.727 177.454 175.800 -0.121 0.000 1.104 177 F CA 1.507 59.425 58.000 -0.137 0.000 1.232 177 F CB -0.573 38.277 39.000 -0.250 0.000 0.987 177 F HN 0.074 nan 8.300 nan 0.000 0.475 178 Y N 0.821 120.961 120.300 -0.266 0.000 2.274 178 Y HA -0.145 4.413 4.550 0.013 0.000 0.290 178 Y C 2.415 178.048 175.900 -0.444 0.000 1.145 178 Y CA 1.458 59.316 58.100 -0.403 0.000 1.203 178 Y CB -0.934 37.443 38.460 -0.139 0.000 0.984 178 Y HN 0.069 nan 8.280 nan 0.000 0.533 179 K N -0.184 120.125 120.400 -0.151 0.000 2.057 179 K HA -0.161 4.168 4.320 0.015 0.000 0.207 179 K C 1.710 178.231 176.600 -0.132 0.000 1.049 179 K CA 1.397 57.588 56.287 -0.160 0.000 0.931 179 K CB -0.144 32.299 32.500 -0.094 0.000 0.714 179 K HN 0.274 nan 8.250 nan 0.000 0.440 180 N N 0.707 119.311 118.700 -0.161 0.000 2.216 180 N HA -0.078 4.671 4.740 0.015 0.000 0.183 180 N C 1.672 177.094 175.510 -0.148 0.000 1.017 180 N CA 1.110 54.087 53.050 -0.121 0.000 0.861 180 N CB -0.197 38.243 38.487 -0.078 0.000 0.986 180 N HN 0.155 nan 8.380 nan 0.000 0.428 181 A N 0.417 123.050 122.820 -0.311 0.000 1.902 181 A HA -0.190 4.139 4.320 0.015 0.000 0.217 181 A C 2.142 179.707 177.584 -0.032 0.000 1.181 181 A CA 1.076 53.011 52.037 -0.171 0.000 0.623 181 A CB -1.027 17.793 19.000 -0.299 0.000 0.818 181 A HN 0.380 nan 8.150 nan 0.000 0.443 182 Y N 0.728 120.832 120.300 -0.327 0.000 2.165 182 Y HA -0.241 4.324 4.550 0.024 0.000 0.286 182 Y C 2.479 178.289 175.900 -0.149 0.000 1.155 182 Y CA 2.180 60.052 58.100 -0.379 0.000 1.164 182 Y CB -0.285 37.753 38.460 -0.703 0.000 0.978 182 Y HN 0.279 nan 8.280 nan 0.000 0.513 183 R N -0.262 120.166 120.500 -0.120 0.000 2.096 183 R HA -0.094 4.255 4.340 0.015 0.000 0.235 183 R C 2.382 178.618 176.300 -0.107 0.000 1.127 183 R CA 1.087 57.114 56.100 -0.120 0.000 0.968 183 R CB -0.549 29.729 30.300 -0.036 0.000 0.861 183 R HN 0.396 nan 8.270 nan 0.000 0.440 184 A N 0.887 123.693 122.820 -0.024 0.000 2.168 184 A HA 0.051 4.380 4.320 0.015 0.000 0.215 184 A C 0.862 178.526 177.584 0.134 0.000 1.152 184 A CA 0.387 52.481 52.037 0.095 0.000 0.716 184 A CB -0.151 18.991 19.000 0.237 0.000 0.794 184 A HN 0.094 nan 8.150 nan 0.000 0.465 185 L N 1.103 122.347 121.223 0.035 0.000 2.371 185 L HA 0.194 4.543 4.340 0.015 0.000 0.272 185 L C 0.041 176.900 176.870 -0.018 0.000 1.124 185 L CA -0.847 54.031 54.840 0.064 0.000 0.816 185 L CB 0.520 42.611 42.059 0.054 0.000 1.129 185 L HN 0.227 nan 8.230 nan 0.000 0.448 186 N N 0.960 119.684 118.700 0.040 0.000 2.347 186 N HA 0.071 4.820 4.740 0.015 0.000 0.253 186 N C -0.711 174.812 175.510 0.022 0.000 1.274 186 N CA -0.257 52.802 53.050 0.015 0.000 0.941 186 N CB 0.558 39.075 38.487 0.050 0.000 1.200 186 N HN 0.472 nan 8.380 nan 0.000 0.514 187 D N 0.790 121.197 120.400 0.012 0.000 2.414 187 D HA 0.325 4.974 4.640 0.015 0.000 0.232 187 D C -2.230 174.087 176.300 0.029 0.000 1.070 187 D CA -1.305 52.702 54.000 0.012 0.000 0.839 187 D CB 0.869 41.666 40.800 -0.006 0.000 1.079 187 D HN 0.299 nan 8.370 nan 0.000 0.521 188 P HA 0.612 nan 4.420 nan 0.000 0.278 188 P C -0.346 177.028 177.300 0.123 0.000 1.258 188 P CA -0.527 62.583 63.100 0.017 0.000 0.811 188 P CB 1.798 33.450 31.700 -0.079 0.000 1.063 189 G N -0.214 108.675 108.800 0.148 0.000 2.704 189 G HA2 0.596 4.565 3.960 0.015 0.000 0.293 189 G HA3 0.596 4.565 3.960 0.015 0.000 0.293 189 G C -2.046 173.011 174.900 0.262 0.000 1.421 189 G CA -0.621 44.640 45.100 0.269 0.000 0.870 189 G HN 0.636 nan 8.290 nan 0.000 0.492 190 I N 0.263 121.007 120.570 0.290 0.000 2.619 190 I HA 0.676 4.855 4.170 0.015 0.000 0.292 190 I C -1.837 174.397 176.117 0.196 0.000 1.100 190 I CA -1.249 60.183 61.300 0.221 0.000 1.043 190 I CB 2.200 40.312 38.000 0.187 0.000 1.239 190 I HN 0.587 nan 8.210 nan 0.000 0.420 191 Y N 7.301 127.605 120.300 0.006 0.000 2.409 191 Y HA 0.758 5.316 4.550 0.012 0.000 0.339 191 Y C -1.585 174.255 175.900 -0.100 0.000 1.033 191 Y CA -0.589 57.497 58.100 -0.023 0.000 1.094 191 Y CB 1.707 40.153 38.460 -0.024 0.000 1.210 191 Y HN 0.366 nan 8.280 nan 0.000 0.456 192 V N 5.306 124.948 119.914 -0.453 0.000 2.932 192 V HA 0.749 4.878 4.120 0.015 0.000 0.307 192 V C -1.469 174.458 176.094 -0.278 0.000 1.147 192 V CA 0.034 62.218 62.300 -0.192 0.000 0.951 192 V CB 2.294 34.087 31.823 -0.051 0.000 1.031 192 V HN 0.986 nan 8.190 nan 0.000 0.426 193 T N 3.871 118.455 114.554 0.050 0.000 2.932 193 T HA 0.579 4.938 4.350 0.015 0.000 0.318 193 T C -1.167 173.736 174.700 0.338 0.000 1.265 193 T CA -0.440 61.749 62.100 0.148 0.000 1.036 193 T CB 1.855 70.820 68.868 0.162 0.000 1.209 193 T HN 1.144 nan 8.240 nan 0.000 0.484 194 Q N 2.329 122.369 119.800 0.399 0.000 2.340 194 Q HA 0.693 5.043 4.340 0.015 0.000 0.249 194 Q C 0.069 176.298 176.000 0.382 0.000 0.957 194 Q CA -0.144 55.844 55.803 0.309 0.000 0.882 194 Q CB 0.936 30.014 28.738 0.567 0.000 1.235 194 Q HN 0.694 nan 8.270 nan 0.000 0.439 195 A N 1.507 124.398 122.820 0.119 0.000 2.594 195 A HA 0.680 5.009 4.320 0.015 0.000 0.292 195 A C 0.530 178.026 177.584 -0.147 0.000 1.026 195 A CA 0.026 52.184 52.037 0.202 0.000 0.983 195 A CB -0.583 18.634 19.000 0.363 0.000 1.233 195 A HN 1.523 nan 8.150 nan 0.000 0.519 196 G N -0.263 108.209 108.800 -0.547 0.000 2.746 196 G HA2 0.159 4.128 3.960 0.015 0.000 0.685 196 G HA3 0.159 4.128 3.960 0.015 0.000 0.685 196 G C 0.098 173.801 174.900 -1.995 0.000 1.350 196 G CA -0.169 44.299 45.100 -1.054 0.000 0.837 196 G HN 1.602 nan 8.290 nan 0.000 0.564 197 S N -0.717 113.842 115.700 -1.900 0.000 2.525 197 S HA 0.279 4.758 4.470 0.015 0.000 0.285 197 S C 1.851 176.072 174.600 -0.633 0.000 1.283 197 S CA 0.333 57.876 58.200 -1.097 0.000 1.072 197 S CB 1.120 63.834 63.200 -0.810 0.000 0.867 197 S HN 1.633 nan 8.310 nan 0.000 0.492 198 V N 5.809 125.378 119.914 -0.576 0.000 2.332 198 V HA -0.157 3.972 4.120 0.015 0.000 0.248 198 V C 1.570 177.405 176.094 -0.430 0.000 1.055 198 V CA 1.943 63.874 62.300 -0.616 0.000 1.038 198 V CB -0.971 30.411 31.823 -0.735 0.000 0.651 198 V HN 0.977 nan 8.190 nan 0.000 0.450 199 Y N -1.111 119.047 120.300 -0.237 0.000 2.490 199 Y HA 0.211 4.771 4.550 0.016 0.000 0.285 199 Y C 1.916 177.765 175.900 -0.086 0.000 1.117 199 Y CA 0.572 58.591 58.100 -0.134 0.000 1.262 199 Y CB 0.020 38.384 38.460 -0.160 0.000 1.043 199 Y HN 0.146 nan 8.280 nan 0.000 0.553 200 L N -2.747 118.488 121.223 0.019 0.000 2.642 200 L HA 0.152 4.502 4.340 0.015 0.000 0.233 200 L C 0.204 177.283 176.870 0.348 0.000 1.077 200 L CA 0.181 55.090 54.840 0.114 0.000 0.879 200 L CB 0.222 42.318 42.059 0.061 0.000 1.151 200 L HN -0.048 nan 8.230 nan 0.000 0.495 201 F N 0.377 120.294 119.950 -0.055 0.000 2.850 201 F HA 0.237 4.773 4.527 0.014 0.000 0.306 201 F C 1.813 177.563 175.800 -0.084 0.000 1.162 201 F CA -0.639 57.306 58.000 -0.091 0.000 1.327 201 F CB -0.907 37.966 39.000 -0.213 0.000 0.953 201 F HN -0.117 nan 8.300 nan 0.000 0.507 202 T N -0.656 113.980 114.554 0.138 0.000 2.699 202 T HA -0.288 4.071 4.350 0.015 0.000 0.268 202 T C 1.753 176.538 174.700 0.143 0.000 1.036 202 T CA 2.220 64.386 62.100 0.110 0.000 1.147 202 T CB -0.140 68.794 68.868 0.109 0.000 0.862 202 T HN 0.271 nan 8.240 nan 0.000 0.446 203 D N 0.639 121.098 120.400 0.098 0.000 2.117 203 D HA -0.127 4.522 4.640 0.015 0.000 0.197 203 D C 2.163 178.484 176.300 0.035 0.000 0.987 203 D CA 1.230 55.263 54.000 0.056 0.000 0.829 203 D CB -0.135 40.681 40.800 0.027 0.000 0.961 203 D HN 0.507 nan 8.370 nan 0.000 0.460 204 E N -1.048 119.158 120.200 0.010 0.000 2.049 204 E HA -0.241 4.118 4.350 0.015 0.000 0.198 204 E C 1.967 178.602 176.600 0.059 0.000 1.007 204 E CA 1.039 57.411 56.400 -0.047 0.000 0.809 204 E CB -0.363 29.249 29.700 -0.147 0.000 0.749 204 E HN 0.408 nan 8.360 nan 0.000 0.450 205 F N 1.416 121.340 119.950 -0.043 0.000 2.046 205 F HA -0.206 4.330 4.527 0.014 0.000 0.297 205 F C 2.047 177.869 175.800 0.037 0.000 1.123 205 F CA 1.646 59.636 58.000 -0.017 0.000 1.199 205 F CB -0.528 38.404 39.000 -0.114 0.000 0.972 205 F HN -0.001 nan 8.300 nan 0.000 0.474 206 L N 0.096 121.206 121.223 -0.188 0.000 1.989 206 L HA -0.254 4.095 4.340 0.015 0.000 0.211 206 L C 2.677 179.478 176.870 -0.115 0.000 1.071 206 L CA 2.109 56.783 54.840 -0.276 0.000 0.749 206 L CB -1.573 40.440 42.059 -0.077 0.000 0.890 206 L HN 0.390 nan 8.230 nan 0.000 0.431 207 T N -2.338 112.201 114.554 -0.025 0.000 2.788 207 T HA -0.154 4.205 4.350 0.015 0.000 0.268 207 T C 1.888 176.629 174.700 0.068 0.000 1.044 207 T CA 1.052 63.169 62.100 0.028 0.000 1.139 207 T CB -0.388 68.504 68.868 0.041 0.000 0.867 207 T HN 0.339 nan 8.240 nan 0.000 0.454 208 A N 0.230 123.105 122.820 0.092 0.000 1.929 208 A HA 0.091 4.420 4.320 0.015 0.000 0.216 208 A C 2.134 179.707 177.584 -0.017 0.000 1.176 208 A CA 1.248 53.397 52.037 0.187 0.000 0.628 208 A CB -1.144 18.089 19.000 0.388 0.000 0.816 208 A HN 0.613 nan 8.150 nan 0.000 0.444 209 Y N 0.796 120.951 120.300 -0.243 0.000 2.128 209 Y HA -0.247 4.313 4.550 0.016 0.000 0.284 209 Y C 2.490 178.271 175.900 -0.198 0.000 1.154 209 Y CA 2.229 60.152 58.100 -0.294 0.000 1.149 209 Y CB -0.284 37.882 38.460 -0.489 0.000 0.976 209 Y HN 0.258 nan 8.280 nan 0.000 0.505 210 R N 0.283 120.805 120.500 0.037 0.000 2.091 210 R HA -0.157 4.192 4.340 0.015 0.000 0.238 210 R C 2.274 178.515 176.300 -0.099 0.000 1.136 210 R CA 1.950 58.045 56.100 -0.007 0.000 0.959 210 R CB -0.250 30.079 30.300 0.048 0.000 0.856 210 R HN 0.333 nan 8.270 nan 0.000 0.437 211 K N 0.207 120.565 120.400 -0.071 0.000 2.057 211 K HA -0.071 4.258 4.320 0.015 0.000 0.206 211 K C 2.092 178.576 176.600 -0.193 0.000 1.050 211 K CA 1.483 57.742 56.287 -0.047 0.000 0.935 211 K CB -0.057 32.524 32.500 0.134 0.000 0.715 211 K HN 0.136 nan 8.250 nan 0.000 0.439 212 M N 0.175 119.529 119.600 -0.409 0.000 2.296 212 M HA -0.109 4.380 4.480 0.015 0.000 0.265 212 M C 2.272 178.437 176.300 -0.225 0.000 1.064 212 M CA 1.179 56.230 55.300 -0.415 0.000 1.109 212 M CB -0.107 32.100 32.600 -0.656 0.000 1.396 212 M HN 0.082 nan 8.290 nan 0.000 0.430 213 R N 1.059 121.345 120.500 -0.357 0.000 2.096 213 R HA -0.134 4.215 4.340 0.015 0.000 0.235 213 R C 1.685 177.865 176.300 -0.201 0.000 1.127 213 R CA 1.426 57.329 56.100 -0.329 0.000 0.968 213 R CB 0.044 30.121 30.300 -0.372 0.000 0.861 213 R HN 0.313 nan 8.270 nan 0.000 0.440 214 K N -0.481 119.816 120.400 -0.172 0.000 2.366 214 K HA -0.007 4.322 4.320 0.015 0.000 0.198 214 K C 1.697 178.167 176.600 -0.218 0.000 1.044 214 K CA 0.698 56.892 56.287 -0.155 0.000 0.973 214 K CB 0.458 32.891 32.500 -0.111 0.000 0.767 214 K HN 0.070 nan 8.250 nan 0.000 0.475 215 V N 0.233 119.988 119.914 -0.264 0.000 2.627 215 V HA 0.047 4.176 4.120 0.015 0.000 0.239 215 V C 0.829 176.474 176.094 -0.749 0.000 1.077 215 V CA 0.575 62.580 62.300 -0.492 0.000 1.103 215 V CB -0.129 31.376 31.823 -0.530 0.000 0.802 215 V HN -0.008 nan 8.190 nan 0.000 0.482 216 F N 1.139 120.852 119.950 -0.395 0.000 2.375 216 F HA 0.249 4.783 4.527 0.011 0.000 0.313 216 F C 1.589 177.257 175.800 -0.219 0.000 1.176 216 F CA -0.310 57.527 58.000 -0.271 0.000 1.142 216 F CB 0.065 38.998 39.000 -0.111 0.000 1.275 216 F HN -0.027 nan 8.300 nan 0.000 0.544 217 D N 0.168 120.661 120.400 0.154 0.000 2.097 217 D HA -0.050 4.599 4.640 0.015 0.000 0.197 217 D C 0.108 176.421 176.300 0.021 0.000 0.984 217 D CA 1.635 55.681 54.000 0.077 0.000 0.826 217 D CB 0.060 40.957 40.800 0.162 0.000 0.973 217 D HN 0.383 nan 8.370 nan 0.000 0.460 218 K N -0.338 120.080 120.400 0.030 0.000 2.502 218 K HA 0.506 4.835 4.320 0.015 0.000 0.257 218 K C -1.075 175.348 176.600 -0.295 0.000 0.938 218 K CA -0.789 55.405 56.287 -0.154 0.000 0.819 218 K CB 3.632 36.066 32.500 -0.110 0.000 1.333 218 K HN -0.149 nan 8.250 nan 0.000 0.434 219 V N -0.841 118.753 119.914 -0.534 0.000 2.823 219 V HA 0.692 4.821 4.120 0.015 0.000 0.312 219 V C -1.477 174.238 176.094 -0.632 0.000 1.072 219 V CA -0.600 61.392 62.300 -0.514 0.000 0.937 219 V CB 0.994 32.488 31.823 -0.547 0.000 1.013 219 V HN 0.716 nan 8.190 nan 0.000 0.430 220 Y N 2.730 123.047 120.300 0.028 0.000 2.609 220 Y HA 0.858 5.417 4.550 0.014 0.000 0.342 220 Y C -0.530 175.588 175.900 0.363 0.000 1.058 220 Y CA -0.899 57.310 58.100 0.183 0.000 1.055 220 Y CB 2.205 40.812 38.460 0.244 0.000 1.292 220 Y HN 0.925 nan 8.280 nan 0.000 0.476 221 Y N -0.368 120.375 120.300 0.739 0.000 2.553 221 Y HA 0.833 5.392 4.550 0.016 0.000 0.347 221 Y C -1.567 174.813 175.900 0.799 0.000 1.019 221 Y CA -2.257 56.245 58.100 0.669 0.000 1.032 221 Y CB 1.405 40.271 38.460 0.677 0.000 1.284 221 Y HN 0.599 nan 8.280 nan 0.000 0.466 222 Y N -0.591 120.127 120.300 0.697 0.000 2.677 222 Y HA 0.806 5.365 4.550 0.014 0.000 0.334 222 Y C -1.277 174.867 175.900 0.406 0.000 1.196 222 Y CA -0.978 57.376 58.100 0.423 0.000 1.059 222 Y CB 1.016 39.473 38.460 -0.004 0.000 1.315 222 Y HN 0.926 nan 8.280 nan 0.000 0.455 223 S N 1.122 117.084 115.700 0.437 0.000 2.632 223 S HA 0.884 5.363 4.470 0.015 0.000 0.289 223 S C -1.774 173.125 174.600 0.497 0.000 1.115 223 S CA -0.654 57.764 58.200 0.364 0.000 0.889 223 S CB 2.774 66.030 63.200 0.093 0.000 1.116 223 S HN 1.044 nan 8.310 nan 0.000 0.486 224 F N 1.107 121.281 119.950 0.374 0.000 2.650 224 F HA 0.549 5.086 4.527 0.016 0.000 0.310 224 F C -2.789 173.182 175.800 0.285 0.000 1.112 224 F CA -1.697 56.490 58.000 0.313 0.000 0.986 224 F CB 2.360 41.551 39.000 0.319 0.000 1.285 224 F HN 0.464 nan 8.300 nan 0.000 0.440 225 P HA 0.128 nan 4.420 nan 0.000 0.268 225 P C -0.807 176.678 177.300 0.307 0.000 1.485 225 P CA 0.198 63.335 63.100 0.062 0.000 1.102 225 P CB 0.704 32.332 31.700 -0.120 0.000 1.501 226 V N 6.210 126.308 119.914 0.306 0.000 2.432 226 V HA 0.149 4.279 4.120 0.015 0.000 0.271 226 V C 1.172 177.241 176.094 -0.042 0.000 1.046 226 V CA -0.569 61.792 62.300 0.103 0.000 0.945 226 V CB 0.734 32.487 31.823 -0.117 0.000 0.992 226 V HN 0.388 nan 8.190 nan 0.000 0.471 227 I N 5.091 125.626 120.570 -0.060 0.000 2.517 227 I HA 0.399 4.578 4.170 0.015 0.000 0.285 227 I C 1.365 177.419 176.117 -0.104 0.000 1.106 227 I CA 1.162 62.461 61.300 -0.002 0.000 1.402 227 I CB 0.331 38.399 38.000 0.112 0.000 1.399 227 I HN 0.933 nan 8.210 nan 0.000 0.535 228 G N 4.388 113.209 108.800 0.035 0.000 2.218 228 G HA2 -0.204 3.765 3.960 0.015 0.000 0.216 228 G HA3 -0.204 3.765 3.960 0.015 0.000 0.216 228 G C -0.137 174.968 174.900 0.342 0.000 0.994 228 G CA -0.617 44.596 45.100 0.187 0.000 0.637 228 G HN 0.409 nan 8.290 nan 0.000 0.505 229 Y N 0.669 120.945 120.300 -0.040 0.000 2.567 229 Y HA 0.803 5.362 4.550 0.014 0.000 0.333 229 Y C 0.811 176.710 175.900 -0.001 0.000 1.106 229 Y CA -1.782 56.283 58.100 -0.059 0.000 1.157 229 Y CB 1.142 39.389 38.460 -0.355 0.000 1.277 229 Y HN 0.471 nan 8.280 nan 0.000 0.490 230 A N 1.317 124.172 122.820 0.059 0.000 2.548 230 A HA 0.307 4.636 4.320 0.015 0.000 0.247 230 A C 0.459 178.096 177.584 0.088 0.000 1.067 230 A CA 0.246 52.164 52.037 -0.198 0.000 0.757 230 A CB -0.263 18.227 19.000 -0.850 0.000 0.996 230 A HN 0.546 nan 8.150 nan 0.000 0.504 231 S N 3.313 119.053 115.700 0.066 0.000 2.525 231 S HA 0.697 5.176 4.470 0.015 0.000 0.290 231 S C -1.996 172.640 174.600 0.059 0.000 1.152 231 S CA -1.260 57.006 58.200 0.109 0.000 1.072 231 S CB 0.719 63.978 63.200 0.099 0.000 1.027 231 S HN 0.740 nan 8.310 nan 0.000 0.500 232 P HA 0.325 nan 4.420 nan 0.000 0.281 232 P C -1.092 176.284 177.300 0.127 0.000 1.281 232 P CA -0.839 62.303 63.100 0.071 0.000 0.811 232 P CB 0.694 32.385 31.700 -0.015 0.000 1.154 233 W N 0.002 121.315 121.300 0.021 0.000 2.570 233 W HA 0.559 5.227 4.660 0.014 0.000 0.337 233 W C -0.934 175.482 176.519 -0.171 0.000 1.067 233 W CA -0.559 56.756 57.345 -0.050 0.000 1.229 233 W CB 2.426 31.944 29.460 0.098 0.000 1.355 233 W HN 0.438 nan 8.180 nan 0.000 0.555 234 A N 3.971 126.409 122.820 -0.636 0.000 2.295 234 A HA 0.793 5.122 4.320 0.015 0.000 0.318 234 A C -1.796 175.449 177.584 -0.565 0.000 1.134 234 A CA -0.239 51.500 52.037 -0.495 0.000 0.827 234 A CB 0.716 19.318 19.000 -0.664 0.000 1.136 234 A HN 0.511 nan 8.150 nan 0.000 0.493 235 F N -0.257 119.612 119.950 -0.134 0.000 2.588 235 F HA 0.609 5.145 4.527 0.016 0.000 0.310 235 F C -0.348 175.419 175.800 -0.055 0.000 1.082 235 F CA -0.413 57.457 58.000 -0.218 0.000 0.929 235 F CB 2.103 40.583 39.000 -0.867 0.000 1.254 235 F HN 0.354 nan 8.300 nan 0.000 0.455 236 L N 2.894 124.273 121.223 0.261 0.000 2.362 236 L HA 0.824 5.173 4.340 0.015 0.000 0.271 236 L C -1.200 175.768 176.870 0.163 0.000 1.002 236 L CA -1.056 53.944 54.840 0.266 0.000 0.818 236 L CB 2.259 44.460 42.059 0.238 0.000 1.298 236 L HN 0.303 nan 8.230 nan 0.000 0.420 237 V N 1.147 121.113 119.914 0.085 0.000 2.588 237 V HA 0.739 4.868 4.120 0.015 0.000 0.304 237 V C 0.159 176.121 176.094 -0.219 0.000 1.042 237 V CA -0.524 61.730 62.300 -0.078 0.000 0.877 237 V CB 1.864 33.468 31.823 -0.366 0.000 0.996 237 V HN 0.854 nan 8.190 nan 0.000 0.425 238 G N 2.795 111.342 108.800 -0.421 0.000 2.461 238 G HA2 0.669 4.639 3.960 0.015 0.000 0.323 238 G HA3 0.669 4.639 3.960 0.015 0.000 0.323 238 G C -1.379 173.373 174.900 -0.247 0.000 1.229 238 G CA -0.501 44.035 45.100 -0.940 0.000 0.941 238 G HN 0.536 nan 8.290 nan 0.000 0.477 239 V N 1.500 121.487 119.914 0.121 0.000 2.769 239 V HA 0.629 4.758 4.120 0.015 0.000 0.312 239 V C -0.217 176.128 176.094 0.419 0.000 1.061 239 V CA -0.944 61.529 62.300 0.289 0.000 0.931 239 V CB 2.193 34.188 31.823 0.286 0.000 1.010 239 V HN 0.773 nan 8.190 nan 0.000 0.433 240 K N 2.610 123.203 120.400 0.321 0.000 2.463 240 K HA 0.682 5.011 4.320 0.015 0.000 0.255 240 K C 0.067 176.756 176.600 0.148 0.000 0.942 240 K CA 0.558 57.001 56.287 0.260 0.000 0.814 240 K CB 1.505 34.012 32.500 0.013 0.000 1.122 240 K HN 1.231 nan 8.250 nan 0.000 0.425 241 G N 1.680 110.565 108.800 0.141 0.000 2.627 241 G HA2 -0.255 3.714 3.960 0.015 0.000 0.214 241 G HA3 -0.255 3.714 3.960 0.015 0.000 0.214 241 G C -0.630 174.320 174.900 0.084 0.000 1.331 241 G CA -0.264 44.888 45.100 0.086 0.000 0.891 241 G HN 0.891 nan 8.290 nan 0.000 0.539 242 S N -0.034 115.696 115.700 0.050 0.000 3.483 242 S HA 0.630 5.109 4.470 0.015 0.000 0.274 242 S C 0.190 174.812 174.600 0.035 0.000 1.289 242 S CA -0.359 57.870 58.200 0.048 0.000 0.938 242 S CB -0.238 62.979 63.200 0.028 0.000 1.453 242 S HN 0.757 nan 8.310 nan 0.000 0.494 243 I N 2.286 122.902 120.570 0.076 0.000 2.436 243 I HA 0.308 4.487 4.170 0.015 0.000 0.289 243 I C -0.760 175.423 176.117 0.111 0.000 1.010 243 I CA -0.666 60.673 61.300 0.066 0.000 1.098 243 I CB 1.948 39.998 38.000 0.083 0.000 1.266 243 I HN 0.408 nan 8.210 nan 0.000 0.434 244 D N 5.234 125.670 120.400 0.060 0.000 2.467 244 D HA 0.121 4.770 4.640 0.015 0.000 0.220 244 D C 0.494 176.789 176.300 -0.007 0.000 1.103 244 D CA -0.258 53.767 54.000 0.042 0.000 0.886 244 D CB 0.518 41.326 40.800 0.014 0.000 1.025 244 D HN 0.346 nan 8.370 nan 0.000 0.514 245 F N 3.357 123.130 119.950 -0.295 0.000 2.604 245 F HA -0.002 4.533 4.527 0.012 0.000 0.298 245 F C 1.351 177.092 175.800 -0.099 0.000 1.131 245 F CA 0.787 58.580 58.000 -0.345 0.000 1.457 245 F CB 0.168 38.673 39.000 -0.825 0.000 1.095 245 F HN 0.371 nan 8.300 nan 0.000 0.574 246 M N -0.098 119.377 119.600 -0.209 0.000 2.561 246 M HA 0.101 4.590 4.480 0.015 0.000 0.238 246 M C 0.133 176.468 176.300 0.059 0.000 1.131 246 M CA 0.516 55.752 55.300 -0.107 0.000 1.046 246 M CB -1.094 31.411 32.600 -0.158 0.000 1.532 246 M HN -0.062 nan 8.290 nan 0.000 0.497 247 K N 0.979 121.321 120.400 -0.096 0.000 2.427 247 K HA 0.586 4.915 4.320 0.015 0.000 0.252 247 K C -1.157 175.271 176.600 -0.286 0.000 0.931 247 K CA -0.571 55.632 56.287 -0.140 0.000 0.793 247 K CB 2.224 34.680 32.500 -0.072 0.000 1.211 247 K HN -0.053 nan 8.250 nan 0.000 0.426 248 V N -0.763 118.950 119.914 -0.335 0.000 3.102 248 V HA 0.578 4.707 4.120 0.015 0.000 0.312 248 V C -0.837 175.167 176.094 -0.149 0.000 1.135 248 V CA -0.958 61.166 62.300 -0.292 0.000 1.022 248 V CB 1.953 33.507 31.823 -0.448 0.000 1.056 248 V HN 0.825 nan 8.190 nan 0.000 0.436 249 D N 1.589 121.940 120.400 -0.082 0.000 2.359 249 D HA 0.406 5.055 4.640 0.015 0.000 0.250 249 D C 1.159 177.430 176.300 -0.049 0.000 1.264 249 D CA 0.768 54.741 54.000 -0.044 0.000 0.911 249 D CB 1.592 42.389 40.800 -0.006 0.000 1.056 249 D HN 0.877 nan 8.370 nan 0.000 0.499 250 A N 4.524 127.308 122.820 -0.060 0.000 1.908 250 A HA -0.200 4.129 4.320 0.015 0.000 0.218 250 A C 1.919 179.469 177.584 -0.056 0.000 1.181 250 A CA 1.228 53.225 52.037 -0.066 0.000 0.627 250 A CB -0.227 18.737 19.000 -0.060 0.000 0.818 250 A HN 0.661 nan 8.150 nan 0.000 0.445 251 E N -0.239 119.936 120.200 -0.041 0.000 2.110 251 E HA -0.196 4.163 4.350 0.015 0.000 0.193 251 E C 2.056 178.634 176.600 -0.036 0.000 0.988 251 E CA 1.368 57.747 56.400 -0.036 0.000 0.804 251 E CB -0.150 29.536 29.700 -0.025 0.000 0.745 251 E HN 0.605 nan 8.360 nan 0.000 0.458 252 K N -0.045 120.341 120.400 -0.024 0.000 2.062 252 K HA -0.045 4.284 4.320 0.015 0.000 0.205 252 K C 2.262 178.835 176.600 -0.046 0.000 1.051 252 K CA 0.969 57.247 56.287 -0.015 0.000 0.941 252 K CB -0.178 32.343 32.500 0.034 0.000 0.719 252 K HN 0.113 nan 8.250 nan 0.000 0.440 253 G N 1.801 110.575 108.800 -0.044 0.000 2.470 253 G HA2 -0.272 3.697 3.960 0.015 0.000 0.220 253 G HA3 -0.272 3.697 3.960 0.015 0.000 0.220 253 G C 1.464 176.291 174.900 -0.121 0.000 1.121 253 G CA 0.678 45.731 45.100 -0.077 0.000 0.766 253 G HN 0.227 nan 8.290 nan 0.000 0.553 254 K N 0.376 120.717 120.400 -0.098 0.000 2.228 254 K HA 0.091 4.420 4.320 0.015 0.000 0.202 254 K C 2.273 178.816 176.600 -0.095 0.000 1.051 254 K CA 0.566 56.796 56.287 -0.095 0.000 0.960 254 K CB -0.065 32.391 32.500 -0.073 0.000 0.743 254 K HN 0.152 nan 8.250 nan 0.000 0.458 255 K N 0.429 120.772 120.400 -0.095 0.000 2.283 255 K HA -0.070 4.259 4.320 0.015 0.000 0.202 255 K C 1.727 178.251 176.600 -0.128 0.000 1.048 255 K CA 0.844 57.074 56.287 -0.095 0.000 0.948 255 K CB 0.054 32.502 32.500 -0.085 0.000 0.742 255 K HN 0.190 nan 8.250 nan 0.000 0.458 256 L N -0.444 120.671 121.223 -0.179 0.000 2.131 256 L HA 0.053 4.402 4.340 0.015 0.000 0.206 256 L C 1.196 177.971 176.870 -0.158 0.000 1.087 256 L CA 0.583 55.283 54.840 -0.234 0.000 0.767 256 L CB -0.526 41.294 42.059 -0.397 0.000 0.917 256 L HN 0.318 nan 8.230 nan 0.000 0.441 257 G N 1.591 110.314 108.800 -0.128 0.000 2.314 257 G HA2 -0.255 3.714 3.960 0.015 0.000 0.292 257 G HA3 -0.255 3.714 3.960 0.015 0.000 0.292 257 G C 0.110 174.970 174.900 -0.068 0.000 1.059 257 G CA -0.155 44.893 45.100 -0.087 0.000 0.982 257 G HN 0.178 nan 8.290 nan 0.000 0.505 258 L N -1.044 120.131 121.223 -0.081 0.000 2.476 258 L HA 0.264 4.613 4.340 0.015 0.000 0.264 258 L C 1.565 178.443 176.870 0.014 0.000 1.224 258 L CA 0.148 54.982 54.840 -0.011 0.000 0.821 258 L CB 0.310 42.372 42.059 0.005 0.000 1.101 258 L HN 0.410 nan 8.230 nan 0.000 0.488 259 E N -0.052 120.202 120.200 0.090 0.000 2.465 259 E HA 0.009 4.368 4.350 0.015 0.000 0.209 259 E C 0.414 176.916 176.600 -0.162 0.000 0.951 259 E CA 0.471 56.853 56.400 -0.030 0.000 0.997 259 E CB 0.547 30.239 29.700 -0.014 0.000 1.025 259 E HN 0.589 nan 8.360 nan 0.000 0.500 260 Y N -0.640 119.731 120.300 0.118 0.000 2.740 260 Y HA 0.096 4.655 4.550 0.014 0.000 0.257 260 Y C 0.627 176.718 175.900 0.319 0.000 1.064 260 Y CA -0.500 57.747 58.100 0.245 0.000 1.351 260 Y CB -0.213 38.377 38.460 0.216 0.000 1.439 260 Y HN -0.051 nan 8.280 nan 0.000 0.488 261 Y N 3.110 123.509 120.300 0.165 0.000 2.465 261 Y HA 0.196 4.755 4.550 0.014 0.000 0.331 261 Y C -0.402 175.561 175.900 0.105 0.000 1.102 261 Y CA -1.091 57.071 58.100 0.103 0.000 1.358 261 Y CB 0.215 38.622 38.460 -0.089 0.000 1.213 261 Y HN 0.084 nan 8.280 nan 0.000 0.525 262 D N 8.876 129.051 120.400 -0.375 0.000 2.443 262 D HA 0.273 4.922 4.640 0.015 0.000 0.221 262 D C -2.072 173.776 176.300 -0.753 0.000 1.097 262 D CA -2.452 51.286 54.000 -0.436 0.000 0.865 262 D CB 1.647 42.352 40.800 -0.157 0.000 1.034 262 D HN 0.378 nan 8.370 nan 0.000 0.511 263 P HA -0.076 nan 4.420 nan 0.000 0.219 263 P C 0.630 177.783 177.300 -0.246 0.000 1.146 263 P CA 0.752 63.523 63.100 -0.549 0.000 0.808 263 P CB 0.424 31.936 31.700 -0.313 0.000 0.779 264 D N -0.816 119.466 120.400 -0.197 0.000 2.363 264 D HA -0.005 4.644 4.640 0.015 0.000 0.220 264 D C 0.596 176.861 176.300 -0.058 0.000 0.994 264 D CA 0.848 54.787 54.000 -0.103 0.000 0.890 264 D CB 0.117 40.864 40.800 -0.088 0.000 0.906 264 D HN 0.300 nan 8.370 nan 0.000 0.530 265 K N -0.212 120.151 120.400 -0.063 0.000 3.239 265 K HA 0.080 4.409 4.320 0.015 0.000 0.204 265 K C 0.434 177.057 176.600 0.038 0.000 1.126 265 K CA -0.257 56.026 56.287 -0.006 0.000 0.948 265 K CB 0.676 33.165 32.500 -0.017 0.000 0.818 265 K HN -0.085 nan 8.250 nan 0.000 0.480 266 H N 2.766 121.811 119.070 -0.041 0.000 2.460 266 H HA -0.164 4.402 4.556 0.017 0.000 0.297 266 H C 1.962 177.361 175.328 0.119 0.000 1.103 266 H CA 2.184 58.244 56.048 0.021 0.000 1.292 266 H CB 0.521 30.287 29.762 0.007 0.000 1.376 266 H HN 0.386 nan 8.280 nan 0.000 0.531 267 E N -0.050 120.216 120.200 0.110 0.000 2.418 267 E HA -0.106 4.253 4.350 0.015 0.000 0.197 267 E C 1.622 178.318 176.600 0.160 0.000 1.026 267 E CA 1.347 57.849 56.400 0.169 0.000 0.862 267 E CB -0.620 29.148 29.700 0.112 0.000 0.799 267 E HN 0.633 nan 8.360 nan 0.000 0.518 268 T N -1.233 113.358 114.554 0.062 0.000 3.113 268 T HA 0.034 4.393 4.350 0.015 0.000 0.256 268 T C 1.743 176.444 174.700 0.001 0.000 1.131 268 T CA 0.300 62.429 62.100 0.048 0.000 1.074 268 T CB -0.183 68.704 68.868 0.032 0.000 0.944 268 T HN 0.108 nan 8.240 nan 0.000 0.516 269 L N 0.092 121.222 121.223 -0.155 0.000 2.376 269 L HA 0.364 4.713 4.340 0.015 0.000 0.219 269 L C 0.732 177.356 176.870 -0.410 0.000 1.133 269 L CA 1.110 55.752 54.840 -0.330 0.000 0.816 269 L CB -0.633 40.985 42.059 -0.735 0.000 0.933 269 L HN 0.262 nan 8.230 nan 0.000 0.449 270 F N -0.440 119.543 119.950 0.056 0.000 2.660 270 F HA 0.273 4.808 4.527 0.013 0.000 0.297 270 F C 1.144 177.051 175.800 0.179 0.000 1.132 270 F CA -0.399 57.682 58.000 0.136 0.000 1.372 270 F CB -0.780 38.236 39.000 0.027 0.000 1.003 270 F HN 0.118 nan 8.300 nan 0.000 0.524 271 Q N 1.962 121.891 119.800 0.216 0.000 2.364 271 Q HA 0.377 4.726 4.340 0.015 0.000 0.267 271 Q C -0.655 175.424 176.000 0.131 0.000 0.999 271 Q CA 0.031 55.924 55.803 0.149 0.000 0.886 271 Q CB 0.801 29.578 28.738 0.065 0.000 1.243 271 Q HN 0.308 nan 8.270 nan 0.000 0.415 272 M N 4.779 124.422 119.600 0.072 0.000 2.346 272 M HA 0.371 4.860 4.480 0.015 0.000 0.287 272 M C -2.629 173.604 176.300 -0.112 0.000 1.100 272 M CA -1.410 53.851 55.300 -0.065 0.000 0.950 272 M CB 1.906 34.489 32.600 -0.028 0.000 1.815 272 M HN 0.428 nan 8.290 nan 0.000 0.497 273 P HA 0.136 nan 4.420 nan 0.000 0.261 273 P C 0.018 177.221 177.300 -0.162 0.000 1.173 273 P CA 0.095 63.105 63.100 -0.150 0.000 0.760 273 P CB 0.527 32.089 31.700 -0.229 0.000 0.783 274 R N 3.176 123.669 120.500 -0.011 0.000 2.120 274 R HA -0.198 4.151 4.340 0.015 0.000 0.234 274 R C 1.890 178.202 176.300 0.021 0.000 1.123 274 R CA 1.517 57.625 56.100 0.013 0.000 0.975 274 R CB -0.530 29.811 30.300 0.067 0.000 0.866 274 R HN 0.651 nan 8.270 nan 0.000 0.446 275 Y N -1.124 119.183 120.300 0.011 0.000 2.352 275 Y HA -0.037 4.523 4.550 0.016 0.000 0.292 275 Y C 1.617 177.512 175.900 -0.009 0.000 1.136 275 Y CA 0.831 58.935 58.100 0.007 0.000 1.227 275 Y CB -0.348 38.123 38.460 0.019 0.000 0.991 275 Y HN -0.020 nan 8.280 nan 0.000 0.545 276 I N -0.218 119.974 120.570 -0.629 0.000 2.333 276 I HA -0.182 3.997 4.170 0.015 0.000 0.246 276 I C 2.251 178.212 176.117 -0.259 0.000 1.106 276 I CA 0.799 61.805 61.300 -0.490 0.000 1.411 276 I CB -0.343 37.278 38.000 -0.632 0.000 1.082 276 I HN 0.140 nan 8.210 nan 0.000 0.420 277 V N 0.623 120.397 119.914 -0.233 0.000 2.392 277 V HA -0.306 3.823 4.120 0.015 0.000 0.249 277 V C 2.300 178.338 176.094 -0.093 0.000 1.059 277 V CA 1.792 63.993 62.300 -0.165 0.000 1.051 277 V CB -0.738 31.052 31.823 -0.056 0.000 0.658 277 V HN 0.491 nan 8.190 nan 0.000 0.455 278 Q N -1.062 118.711 119.800 -0.045 0.000 2.364 278 Q HA -0.035 4.314 4.340 0.015 0.000 0.207 278 Q C 2.010 178.006 176.000 -0.007 0.000 0.970 278 Q CA 1.043 56.845 55.803 -0.002 0.000 0.888 278 Q CB -0.092 28.671 28.738 0.041 0.000 0.951 278 Q HN 0.613 nan 8.270 nan 0.000 0.469 279 M N -0.134 119.447 119.600 -0.031 0.000 2.509 279 M HA 0.099 4.588 4.480 0.015 0.000 0.250 279 M C 0.525 176.784 176.300 -0.067 0.000 1.132 279 M CA 0.117 55.404 55.300 -0.021 0.000 1.080 279 M CB 0.372 32.977 32.600 0.008 0.000 1.408 279 M HN 0.123 nan 8.290 nan 0.000 0.484 280 L N 0.000 121.142 121.223 -0.135 0.000 2.949 280 L HA 0.000 4.349 4.340 0.015 0.000 0.249 280 L CA 0.000 54.713 54.840 -0.212 0.000 0.813 280 L CB 0.000 41.844 42.059 -0.359 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502