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 3hbc_1_A DATA FIRST_RESID 23 DATA SEQUENCE SNACTRAVYL GPDRXVVTGR TXDWKXXIXS NIYVFPRGXQ RAGHNKEKTV DATA SEQUENCE NWTSKYGSVI ATGYDIGTCD GXNEKGLVAS LLFLPESVYS LPGDTRPAXG DATA SEQUENCE ISIWTQYVLD NFATVREAVD EXKKETFRID APRXXXXXXX STLHXAITDE DATA SEQUENCE TGNTAVIEYL DGKLSIHEGK EYQVXTNSPR YELQLAVNDY WKEVGGLQXL DATA SEQUENCE PGTNRSSDRF VRASFYIHAI PQTADAKIAV PSVLSVXRNV SVPFGINTXX DATA SEQUENCE XPHISSTRWR SVSDQKNKVY YFESTLTPNL FWLDLKKIDF SPKAGVKKLS DATA SEQUENCE LTKGEIYAGD AVKDLKDSQS 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.597 174.600 -0.005 0.000 1.055 23 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 23 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 24 N N 1.245 119.922 118.700 -0.040 0.000 2.445 24 N HA 0.723 5.463 4.740 -0.000 0.000 0.264 24 N C -0.443 175.112 175.510 0.074 0.000 1.227 24 N CA -0.240 52.807 53.050 -0.005 0.000 0.963 24 N CB 1.223 39.526 38.487 -0.306 0.000 1.188 24 N HN 0.839 nan 8.380 nan 0.000 0.491 25 A N 0.439 123.333 122.820 0.124 0.000 2.429 25 A HA 0.606 4.925 4.320 -0.000 0.000 0.289 25 A C -1.193 176.464 177.584 0.122 0.000 1.043 25 A CA -0.538 51.568 52.037 0.115 0.000 0.722 25 A CB 0.429 19.465 19.000 0.060 0.000 1.243 25 A HN 0.631 nan 8.150 nan 0.000 0.415 26 C N 1.107 120.494 119.300 0.145 0.000 2.783 26 C HA 0.907 5.367 4.460 -0.000 0.000 0.312 26 C C 0.059 175.111 174.990 0.104 0.000 1.182 26 C CA -0.354 58.723 59.018 0.098 0.000 1.432 26 C CB 2.043 29.861 27.740 0.131 0.000 1.933 26 C HN 0.917 nan 8.230 nan 0.000 0.473 27 T N 2.410 116.998 114.554 0.057 0.000 2.893 27 T HA 0.675 5.025 4.350 -0.000 0.000 0.291 27 T C -0.751 173.969 174.700 0.033 0.000 1.028 27 T CA -0.643 61.492 62.100 0.058 0.000 0.995 27 T CB 1.654 70.546 68.868 0.040 0.000 1.051 27 T HN 0.739 nan 8.240 nan 0.000 0.470 28 R N 0.889 121.402 120.500 0.022 0.000 2.621 28 R HA 0.752 5.092 4.340 -0.000 0.000 0.284 28 R C -2.066 174.218 176.300 -0.028 0.000 0.998 28 R CA -0.703 55.401 56.100 0.007 0.000 0.895 28 R CB 1.644 31.951 30.300 0.011 0.000 1.195 28 R HN 0.827 nan 8.270 nan 0.000 0.450 29 A N 3.521 126.326 122.820 -0.026 0.000 2.437 29 A HA 0.467 4.787 4.320 -0.000 0.000 0.293 29 A C -1.391 176.179 177.584 -0.024 0.000 1.038 29 A CA -0.580 51.429 52.037 -0.047 0.000 0.708 29 A CB 1.876 20.842 19.000 -0.056 0.000 1.251 29 A HN 0.360 nan 8.150 nan 0.000 0.409 30 V N 2.954 122.848 119.914 -0.032 0.000 2.350 30 V HA 0.252 4.372 4.120 -0.000 0.000 0.276 30 V C -0.463 175.613 176.094 -0.029 0.000 1.028 30 V CA -0.420 61.870 62.300 -0.017 0.000 0.860 30 V CB 0.853 32.660 31.823 -0.026 0.000 0.990 30 V HN 0.799 nan 8.190 nan 0.000 0.453 31 Y N 6.371 126.603 120.300 -0.113 0.000 2.393 31 Y HA 0.514 5.064 4.550 -0.000 0.000 0.338 31 Y C -0.275 175.562 175.900 -0.105 0.000 1.029 31 Y CA -0.680 57.341 58.100 -0.132 0.000 1.239 31 Y CB 0.702 39.094 38.460 -0.112 0.000 1.170 31 Y HN 0.533 nan 8.280 nan 0.000 0.515 32 L N 8.023 128.829 121.223 -0.695 0.000 2.283 32 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 32 L C 0.686 177.026 176.870 -0.884 0.000 1.033 32 L CA -0.479 53.995 54.840 -0.610 0.000 0.848 32 L CB 0.624 42.491 42.059 -0.319 0.000 1.226 32 L HN 0.882 nan 8.230 nan 0.000 0.429 33 G N 3.271 111.550 108.800 -0.868 0.000 2.642 33 G HA2 0.692 4.652 3.960 -0.000 0.000 0.291 33 G HA3 0.692 4.652 3.960 -0.000 0.000 0.291 33 G C -2.711 172.067 174.900 -0.204 0.000 1.345 33 G CA -1.153 43.626 45.100 -0.535 0.000 1.043 33 G HN 0.310 nan 8.290 nan 0.000 0.528 34 P HA 0.236 nan 4.420 nan 0.000 0.274 34 P C -0.428 176.852 177.300 -0.033 0.000 1.237 34 P CA -0.065 63.008 63.100 -0.045 0.000 0.793 34 P CB 0.623 32.315 31.700 -0.012 0.000 0.977 35 D N 1.028 121.410 120.400 -0.029 0.000 2.697 35 D HA -0.232 4.408 4.640 -0.000 0.000 0.235 35 D C -0.290 175.998 176.300 -0.021 0.000 1.167 35 D CA 0.993 54.981 54.000 -0.019 0.000 0.656 35 D CB -1.017 39.779 40.800 -0.008 0.000 1.025 35 D HN 0.573 nan 8.370 nan 0.000 0.419 39 V N 3.277 123.263 119.914 0.119 0.000 2.525 39 V HA 0.606 4.726 4.120 -0.000 0.000 0.299 39 V C -0.012 176.129 176.094 0.078 0.000 1.034 39 V CA -0.370 61.995 62.300 0.110 0.000 0.863 39 V CB 2.428 34.322 31.823 0.119 0.000 0.999 39 V HN 0.867 nan 8.190 nan 0.000 0.423 40 T N 3.916 118.501 114.554 0.051 0.000 2.756 40 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 40 T C 0.417 175.128 174.700 0.018 0.000 0.985 40 T CA -0.262 61.859 62.100 0.036 0.000 0.955 40 T CB 1.348 70.242 68.868 0.043 0.000 0.930 40 T HN 0.923 nan 8.240 nan 0.000 0.451 41 G N 2.354 111.155 108.800 0.001 0.000 2.412 41 G HA2 0.682 4.642 3.960 -0.000 0.000 0.318 41 G HA3 0.682 4.642 3.960 -0.000 0.000 0.318 41 G C -0.761 174.147 174.900 0.013 0.000 1.146 41 G CA -0.530 44.561 45.100 -0.015 0.000 0.882 41 G HN 0.538 nan 8.290 nan 0.000 0.501 42 R N 0.330 120.848 120.500 0.031 0.000 2.535 42 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 42 R C -0.315 176.017 176.300 0.054 0.000 1.090 42 R CA -0.356 55.785 56.100 0.068 0.000 0.930 42 R CB 1.664 32.055 30.300 0.151 0.000 1.223 42 R HN 0.799 nan 8.270 nan 0.000 0.441 46 W N 2.974 124.232 121.300 -0.071 0.000 3.075 46 W HA 0.389 5.049 4.660 0.000 0.000 0.334 46 W C -0.740 175.742 176.519 -0.062 0.000 1.243 46 W CA -0.809 56.512 57.345 -0.040 0.000 1.170 46 W CB 1.659 31.139 29.460 0.033 0.000 1.452 46 W HN 0.629 nan 8.180 nan 0.000 0.572 53 N N 1.230 120.026 118.700 0.160 0.000 2.405 53 N HA 0.637 5.377 4.740 -0.000 0.000 0.285 53 N C -1.220 174.252 175.510 -0.063 0.000 1.262 53 N CA -0.621 52.441 53.050 0.020 0.000 0.773 53 N CB 1.737 40.255 38.487 0.052 0.000 1.490 53 N HN 0.483 nan 8.380 nan 0.000 0.486 54 I N 1.273 121.669 120.570 -0.289 0.000 2.460 54 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 54 I C -1.053 174.778 176.117 -0.476 0.000 0.989 54 I CA -0.600 60.509 61.300 -0.319 0.000 1.173 54 I CB 0.978 38.733 38.000 -0.408 0.000 1.338 54 I HN 0.340 nan 8.210 nan 0.000 0.456 55 Y N 3.786 123.863 120.300 -0.371 0.000 2.442 55 Y HA 0.480 5.030 4.550 -0.000 0.000 0.344 55 Y C -0.428 175.105 175.900 -0.611 0.000 0.976 55 Y CA -0.876 56.905 58.100 -0.532 0.000 1.040 55 Y CB 2.243 40.237 38.460 -0.778 0.000 1.228 55 Y HN 0.110 nan 8.280 nan 0.000 0.451 56 V N 4.331 124.026 119.914 -0.364 0.000 2.394 56 V HA 0.358 4.478 4.120 -0.000 0.000 0.282 56 V C -0.948 175.071 176.094 -0.126 0.000 1.031 56 V CA -0.740 61.439 62.300 -0.202 0.000 0.881 56 V CB 0.655 32.384 31.823 -0.157 0.000 0.982 56 V HN 0.452 nan 8.190 nan 0.000 0.451 57 F N 5.797 125.881 119.950 0.224 0.000 2.403 57 F HA 0.559 5.086 4.527 0.000 0.000 0.355 57 F C -2.165 173.799 175.800 0.275 0.000 1.119 57 F CA -3.111 54.998 58.000 0.181 0.000 1.007 57 F CB 1.579 40.650 39.000 0.120 0.000 1.194 57 F HN 0.319 nan 8.300 nan 0.000 0.443 58 P HA 0.079 nan 4.420 nan 0.000 0.269 58 P C 0.028 177.483 177.300 0.259 0.000 1.217 58 P CA -0.342 62.972 63.100 0.356 0.000 0.783 58 P CB 0.631 32.445 31.700 0.191 0.000 0.898 59 R N 1.399 122.022 120.500 0.205 0.000 2.656 59 R HA 0.525 4.865 4.340 -0.000 0.000 0.272 59 R C 0.381 176.705 176.300 0.040 0.000 1.198 59 R CA 0.162 56.314 56.100 0.087 0.000 1.187 59 R CB -0.773 29.555 30.300 0.046 0.000 1.178 59 R HN 0.681 nan 8.270 nan 0.000 0.606 63 R N 1.097 121.164 120.500 -0.722 0.000 2.808 63 R HA 0.921 5.261 4.340 -0.000 0.000 0.272 63 R C -1.500 174.143 176.300 -1.095 0.000 0.995 63 R CA -0.579 54.968 56.100 -0.922 0.000 0.917 63 R CB 2.397 32.050 30.300 -1.079 0.000 1.217 63 R HN 0.536 nan 8.270 nan 0.000 0.471 64 A N -0.101 122.266 122.820 -0.755 0.000 2.401 64 A HA 0.570 4.890 4.320 -0.000 0.000 0.310 64 A C 0.696 178.113 177.584 -0.279 0.000 1.075 64 A CA -0.446 51.305 52.037 -0.476 0.000 0.746 64 A CB 1.606 20.460 19.000 -0.244 0.000 1.277 64 A HN 0.840 nan 8.150 nan 0.000 0.425 65 G N -0.291 108.509 108.800 -0.000 0.000 2.598 65 G HA2 0.235 4.195 3.960 -0.000 0.000 0.215 65 G HA3 0.235 4.195 3.960 -0.000 0.000 0.215 65 G C 0.598 175.522 174.900 0.040 0.000 1.131 65 G CA 0.836 46.003 45.100 0.112 0.000 0.785 65 G HN 0.818 nan 8.290 nan 0.000 0.539 66 H N -1.148 117.874 119.070 -0.080 0.000 3.042 66 H HA 0.114 4.670 4.556 -0.000 0.000 0.346 66 H C 0.073 175.353 175.328 -0.080 0.000 1.294 66 H CA -0.315 55.685 56.048 -0.080 0.000 1.141 66 H CB 1.740 31.454 29.762 -0.081 0.000 1.872 66 H HN 0.128 nan 8.280 nan 0.000 0.541 67 N N 1.174 119.901 118.700 0.044 0.000 2.322 67 N HA 0.036 4.776 4.740 -0.000 0.000 0.181 67 N C 0.468 176.056 175.510 0.130 0.000 1.088 67 N CA 0.222 53.295 53.050 0.039 0.000 0.885 67 N CB 0.984 39.433 38.487 -0.063 0.000 1.013 67 N HN 0.420 nan 8.380 nan 0.000 0.472 68 K N -0.361 120.241 120.400 0.337 0.000 2.410 68 K HA 0.203 4.523 4.320 -0.000 0.000 0.204 68 K C 0.083 176.672 176.600 -0.018 0.000 1.268 68 K CA -0.156 56.207 56.287 0.128 0.000 0.896 68 K CB 0.613 33.188 32.500 0.125 0.000 1.401 68 K HN -0.024 nan 8.250 nan 0.000 0.479 69 E N 2.385 122.429 120.200 -0.261 0.000 2.392 69 E HA -0.004 4.346 4.350 -0.000 0.000 0.256 69 E C -0.342 176.142 176.600 -0.194 0.000 1.145 69 E CA 0.030 56.196 56.400 -0.391 0.000 0.929 69 E CB 0.647 29.861 29.700 -0.810 0.000 0.998 69 E HN 0.050 nan 8.360 nan 0.000 0.442 70 K N 1.087 121.400 120.400 -0.145 0.000 2.416 70 K HA 0.068 4.388 4.320 -0.000 0.000 0.283 70 K C -0.397 176.162 176.600 -0.069 0.000 1.037 70 K CA 0.291 56.531 56.287 -0.078 0.000 0.995 70 K CB 0.350 32.815 32.500 -0.059 0.000 0.938 70 K HN 0.425 nan 8.250 nan 0.000 0.475 71 T N 0.886 115.424 114.554 -0.027 0.000 2.644 71 T HA 0.497 4.847 4.350 -0.000 0.000 0.253 71 T C -0.058 174.654 174.700 0.020 0.000 0.910 71 T CA -0.527 61.568 62.100 -0.007 0.000 1.066 71 T CB 0.934 69.814 68.868 0.019 0.000 1.484 71 T HN 0.537 nan 8.240 nan 0.000 0.560 72 V N -1.282 118.657 119.914 0.042 0.000 2.962 72 V HA 0.716 4.836 4.120 -0.000 0.000 0.313 72 V C -1.224 174.979 176.094 0.180 0.000 1.099 72 V CA -0.975 61.391 62.300 0.110 0.000 0.971 72 V CB 1.826 33.720 31.823 0.118 0.000 1.028 72 V HN 0.839 nan 8.190 nan 0.000 0.430 73 N N 1.631 120.441 118.700 0.185 0.000 2.362 73 N HA 0.760 5.500 4.740 -0.000 0.000 0.299 73 N C -1.620 174.069 175.510 0.298 0.000 1.170 73 N CA -0.199 52.908 53.050 0.094 0.000 0.825 73 N CB 2.777 41.249 38.487 -0.026 0.000 1.299 73 N HN 0.972 nan 8.380 nan 0.000 0.502 74 W N -0.651 120.645 121.300 -0.007 0.000 3.066 74 W HA 0.433 5.093 4.660 -0.000 0.000 0.330 74 W C -1.437 175.048 176.519 -0.056 0.000 1.253 74 W CA -0.859 56.477 57.345 -0.015 0.000 1.187 74 W CB 0.703 30.177 29.460 0.023 0.000 1.434 74 W HN 0.240 nan 8.180 nan 0.000 0.572 75 T N 1.558 116.161 114.554 0.083 0.000 2.824 75 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 75 T C -0.305 174.439 174.700 0.073 0.000 0.993 75 T CA -0.339 61.745 62.100 -0.026 0.000 0.967 75 T CB 0.679 69.514 68.868 -0.054 0.000 0.960 75 T HN 1.038 nan 8.240 nan 0.000 0.441 76 S N 4.757 120.491 115.700 0.056 0.000 2.488 76 S HA 0.250 4.720 4.470 -0.000 0.000 0.278 76 S C 1.105 175.632 174.600 -0.122 0.000 1.259 76 S CA -0.454 57.776 58.200 0.049 0.000 1.061 76 S CB 0.629 63.871 63.200 0.069 0.000 0.910 76 S HN 0.847 nan 8.310 nan 0.000 0.491 77 K N 2.249 122.459 120.400 -0.316 0.000 2.155 77 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 77 K C -0.477 175.717 176.600 -0.676 0.000 1.052 77 K CA 1.018 56.946 56.287 -0.599 0.000 0.948 77 K CB -0.132 31.779 32.500 -0.983 0.000 0.728 77 K HN 0.721 nan 8.250 nan 0.000 0.448 78 Y N 0.190 120.438 120.300 -0.086 0.000 2.446 78 Y HA 0.444 4.994 4.550 0.000 0.000 0.345 78 Y C 0.781 176.596 175.900 -0.140 0.000 0.984 78 Y CA -1.459 56.566 58.100 -0.125 0.000 1.058 78 Y CB 1.303 39.674 38.460 -0.149 0.000 1.220 78 Y HN -0.077 nan 8.280 nan 0.000 0.455 79 G N 0.777 109.512 108.800 -0.108 0.000 2.616 79 G HA2 0.502 4.462 3.960 -0.000 0.000 0.268 79 G HA3 0.502 4.462 3.960 -0.000 0.000 0.268 79 G C -0.600 174.039 174.900 -0.436 0.000 1.213 79 G CA -0.111 44.847 45.100 -0.237 0.000 0.926 79 G HN 0.860 nan 8.290 nan 0.000 0.523 80 S N -2.193 113.394 115.700 -0.188 0.000 2.565 80 S HA 0.511 4.981 4.470 -0.000 0.000 0.274 80 S C -1.427 173.223 174.600 0.082 0.000 1.144 80 S CA -0.785 57.372 58.200 -0.073 0.000 0.849 80 S CB 1.699 64.932 63.200 0.055 0.000 1.103 80 S HN 0.827 nan 8.310 nan 0.000 0.455 81 V N 2.487 122.371 119.914 -0.049 0.000 2.459 81 V HA 0.790 4.910 4.120 -0.000 0.000 0.295 81 V C -0.445 175.456 176.094 -0.322 0.000 1.029 81 V CA -0.503 61.684 62.300 -0.190 0.000 0.874 81 V CB 0.795 32.456 31.823 -0.271 0.000 0.985 81 V HN 1.040 nan 8.190 nan 0.000 0.438 82 I N 2.114 122.524 120.570 -0.267 0.000 2.994 82 I HA 1.021 5.191 4.170 -0.000 0.000 0.306 82 I C -0.339 175.722 176.117 -0.093 0.000 1.195 82 I CA -1.008 60.209 61.300 -0.139 0.000 1.001 82 I CB 2.154 40.175 38.000 0.035 0.000 1.244 82 I HN 0.604 nan 8.210 nan 0.000 0.437 83 A N 2.269 125.100 122.820 0.017 0.000 2.337 83 A HA 0.946 5.266 4.320 -0.000 0.000 0.329 83 A C -0.307 177.379 177.584 0.169 0.000 1.146 83 A CA -0.098 51.971 52.037 0.054 0.000 0.800 83 A CB 0.960 19.972 19.000 0.019 0.000 1.220 83 A HN 1.104 nan 8.150 nan 0.000 0.472 84 T N -0.440 114.235 114.554 0.202 0.000 2.971 84 T HA 0.667 5.017 4.350 -0.000 0.000 0.304 84 T C 0.104 174.959 174.700 0.259 0.000 1.038 84 T CA 0.024 62.253 62.100 0.215 0.000 1.007 84 T CB 1.227 70.186 68.868 0.152 0.000 1.055 84 T HN 1.322 nan 8.240 nan 0.000 0.451 85 G N 0.951 109.906 108.800 0.258 0.000 2.507 85 G HA2 0.390 4.350 3.960 -0.000 0.000 0.271 85 G HA3 0.390 4.350 3.960 -0.000 0.000 0.271 85 G C 0.275 175.311 174.900 0.226 0.000 1.189 85 G CA -0.810 44.453 45.100 0.271 0.000 0.859 85 G HN 0.838 nan 8.290 nan 0.000 0.542 86 Y N 0.495 120.882 120.300 0.144 0.000 2.114 86 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 86 Y C 2.032 177.978 175.900 0.076 0.000 1.165 86 Y CA 2.562 60.730 58.100 0.112 0.000 1.148 86 Y CB 0.279 38.811 38.460 0.119 0.000 0.972 86 Y HN 0.528 nan 8.280 nan 0.000 0.504 87 D N -1.625 118.888 120.400 0.188 0.000 2.395 87 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 87 D C 0.770 177.091 176.300 0.034 0.000 1.110 87 D CA 0.320 54.371 54.000 0.085 0.000 0.835 87 D CB 0.216 41.131 40.800 0.192 0.000 0.965 87 D HN 0.376 nan 8.370 nan 0.000 0.505 88 I N -1.384 119.210 120.570 0.041 0.000 4.244 88 I HA 0.379 4.549 4.170 -0.000 0.000 0.318 88 I C 1.483 177.619 176.117 0.031 0.000 1.282 88 I CA 0.157 61.477 61.300 0.033 0.000 1.276 88 I CB 0.159 38.184 38.000 0.041 0.000 1.183 88 I HN 0.039 nan 8.210 nan 0.000 0.431 89 G N 0.799 109.619 108.800 0.032 0.000 2.512 89 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.240 89 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.240 89 G C -0.042 174.907 174.900 0.082 0.000 1.246 89 G CA -0.212 44.907 45.100 0.031 0.000 0.919 89 G HN 0.110 nan 8.290 nan 0.000 0.577 90 T N 0.618 115.227 114.554 0.092 0.000 2.752 90 T HA 0.392 4.742 4.350 -0.000 0.000 0.295 90 T C 1.002 175.773 174.700 0.119 0.000 0.923 90 T CA 0.492 62.666 62.100 0.124 0.000 1.112 90 T CB 0.814 69.768 68.868 0.143 0.000 0.884 90 T HN 0.773 nan 8.240 nan 0.000 0.525 91 C N 2.567 121.960 119.300 0.155 0.000 2.935 91 C HA 0.311 4.771 4.460 -0.000 0.000 0.308 91 C C 0.774 175.868 174.990 0.173 0.000 1.263 91 C CA -0.197 58.912 59.018 0.152 0.000 1.738 91 C CB -0.429 27.438 27.740 0.212 0.000 2.237 91 C HN 0.936 nan 8.230 nan 0.000 0.600 92 D N -1.609 118.914 120.400 0.205 0.000 2.886 92 D HA 0.536 5.176 4.640 -0.000 0.000 0.216 92 D C -0.382 176.021 176.300 0.172 0.000 1.256 92 D CA 0.586 54.727 54.000 0.235 0.000 0.844 92 D CB 1.460 42.508 40.800 0.412 0.000 1.669 92 D HN 0.312 nan 8.370 nan 0.000 0.513 96 E N -0.876 119.118 120.200 -0.343 0.000 2.418 96 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 96 E C 0.120 176.600 176.600 -0.201 0.000 1.026 96 E CA 0.529 56.748 56.400 -0.301 0.000 0.862 96 E CB -0.110 29.354 29.700 -0.393 0.000 0.799 96 E HN 0.349 nan 8.360 nan 0.000 0.518 97 K N 0.536 120.758 120.400 -0.296 0.000 2.476 97 K HA 0.085 4.405 4.320 -0.000 0.000 0.196 97 K C 1.004 177.501 176.600 -0.172 0.000 1.025 97 K CA 0.573 56.692 56.287 -0.281 0.000 1.138 97 K CB 0.321 32.517 32.500 -0.507 0.000 0.860 97 K HN 0.366 nan 8.250 nan 0.000 0.515 98 G N 1.972 110.697 108.800 -0.124 0.000 2.179 98 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 98 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 98 G C -0.014 174.855 174.900 -0.052 0.000 1.010 98 G CA 0.404 45.470 45.100 -0.057 0.000 0.736 98 G HN 0.400 nan 8.290 nan 0.000 0.513 99 L N 0.454 121.625 121.223 -0.086 0.000 2.349 99 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 99 L C 0.150 177.008 176.870 -0.019 0.000 1.115 99 L CA -0.792 54.014 54.840 -0.057 0.000 0.820 99 L CB 1.295 43.309 42.059 -0.076 0.000 1.135 99 L HN -0.022 nan 8.230 nan 0.000 0.445 100 V N 4.890 124.805 119.914 0.001 0.000 2.495 100 V HA 0.802 4.922 4.120 -0.000 0.000 0.298 100 V C -0.042 176.058 176.094 0.009 0.000 1.031 100 V CA -0.342 61.977 62.300 0.032 0.000 0.871 100 V CB 1.372 33.234 31.823 0.065 0.000 0.988 100 V HN 0.919 nan 8.190 nan 0.000 0.432 101 A N 3.523 126.353 122.820 0.016 0.000 2.393 101 A HA 0.907 5.227 4.320 -0.000 0.000 0.306 101 A C -0.470 177.113 177.584 -0.003 0.000 1.050 101 A CA -0.508 51.512 52.037 -0.029 0.000 0.724 101 A CB 1.735 20.699 19.000 -0.059 0.000 1.248 101 A HN 0.751 nan 8.150 nan 0.000 0.424 102 S N 1.179 116.854 115.700 -0.042 0.000 2.571 102 S HA 0.571 5.041 4.470 -0.000 0.000 0.284 102 S C -1.309 173.256 174.600 -0.058 0.000 1.128 102 S CA -0.435 57.767 58.200 0.004 0.000 0.970 102 S CB 1.417 64.638 63.200 0.035 0.000 1.039 102 S HN 0.688 nan 8.310 nan 0.000 0.485 103 L N 3.765 124.974 121.223 -0.023 0.000 2.276 103 L HA 0.643 4.983 4.340 -0.000 0.000 0.286 103 L C -1.516 175.335 176.870 -0.031 0.000 1.024 103 L CA -0.408 54.404 54.840 -0.046 0.000 0.826 103 L CB 0.557 42.591 42.059 -0.041 0.000 1.211 103 L HN 0.568 nan 8.230 nan 0.000 0.422 104 L N 4.322 125.564 121.223 0.033 0.000 2.333 104 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 104 L C -0.463 176.508 176.870 0.167 0.000 1.010 104 L CA -0.241 54.653 54.840 0.090 0.000 0.818 104 L CB 1.340 43.504 42.059 0.175 0.000 1.306 104 L HN 0.248 nan 8.230 nan 0.000 0.430 105 F N 2.714 122.793 119.950 0.216 0.000 2.572 105 F HA 0.275 4.802 4.527 -0.000 0.000 0.370 105 F C 0.220 176.032 175.800 0.019 0.000 1.103 105 F CA 0.347 58.429 58.000 0.136 0.000 1.286 105 F CB 0.358 39.416 39.000 0.096 0.000 1.105 105 F HN 0.181 nan 8.300 nan 0.000 0.583 106 L N 7.447 128.726 121.223 0.092 0.000 2.529 106 L HA 0.429 4.769 4.340 -0.000 0.000 0.258 106 L C -2.210 174.656 176.870 -0.006 0.000 1.032 106 L CA -1.567 53.180 54.840 -0.155 0.000 0.899 106 L CB 1.438 43.127 42.059 -0.616 0.000 1.174 106 L HN 0.157 nan 8.230 nan 0.000 0.458 107 P HA -0.174 nan 4.420 nan 0.000 0.218 107 P C 0.744 178.045 177.300 0.002 0.000 1.148 107 P CA 1.230 64.358 63.100 0.046 0.000 0.822 107 P CB 0.158 31.877 31.700 0.033 0.000 0.784 108 E N -0.664 119.523 120.200 -0.023 0.000 2.512 108 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 108 E C -0.066 176.494 176.600 -0.066 0.000 1.083 108 E CA 0.215 56.595 56.400 -0.034 0.000 0.873 108 E CB -0.641 29.045 29.700 -0.023 0.000 0.897 108 E HN 0.077 nan 8.360 nan 0.000 0.514 109 S N 0.652 116.290 115.700 -0.104 0.000 2.549 109 S HA 0.205 4.675 4.470 -0.000 0.000 0.286 109 S C -0.149 174.264 174.600 -0.313 0.000 1.314 109 S CA -0.293 57.781 58.200 -0.211 0.000 1.062 109 S CB 1.365 64.389 63.200 -0.294 0.000 0.865 109 S HN 0.147 nan 8.310 nan 0.000 0.498 110 V N 4.546 124.290 119.914 -0.284 0.000 2.462 110 V HA 0.202 4.322 4.120 -0.000 0.000 0.288 110 V C -0.586 175.399 176.094 -0.183 0.000 1.020 110 V CA -0.597 61.563 62.300 -0.233 0.000 0.857 110 V CB 1.053 32.830 31.823 -0.078 0.000 1.013 110 V HN 0.934 nan 8.190 nan 0.000 0.431 111 Y N 2.075 122.347 120.300 -0.047 0.000 2.314 111 Y HA 0.078 4.628 4.550 -0.000 0.000 0.293 111 Y C 1.410 177.182 175.900 -0.213 0.000 1.129 111 Y CA 0.734 58.684 58.100 -0.250 0.000 1.201 111 Y CB 0.252 38.493 38.460 -0.364 0.000 0.999 111 Y HN 0.719 nan 8.280 nan 0.000 0.541 112 S N -1.607 114.112 115.700 0.032 0.000 2.565 112 S HA 0.566 5.036 4.470 -0.000 0.000 0.269 112 S C -1.093 173.515 174.600 0.012 0.000 1.153 112 S CA -1.182 57.023 58.200 0.008 0.000 0.835 112 S CB 1.218 64.405 63.200 -0.022 0.000 1.122 112 S HN 0.027 nan 8.310 nan 0.000 0.462 113 L N 1.040 122.269 121.223 0.010 0.000 2.456 113 L HA 0.503 4.843 4.340 -0.000 0.000 0.257 113 L C -2.208 174.663 176.870 0.002 0.000 1.162 113 L CA -2.226 52.619 54.840 0.007 0.000 0.808 113 L CB 0.023 42.087 42.059 0.008 0.000 1.136 113 L HN 0.460 nan 8.230 nan 0.000 0.466 114 P HA 0.079 nan 4.420 nan 0.000 0.266 114 P C 0.378 177.675 177.300 -0.005 0.000 1.195 114 P CA 0.480 63.579 63.100 -0.001 0.000 0.768 114 P CB 0.502 32.202 31.700 0.000 0.000 0.838 115 G N 1.054 109.849 108.800 -0.009 0.000 2.171 115 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.238 115 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.238 115 G C -0.246 174.646 174.900 -0.015 0.000 1.039 115 G CA -0.347 44.746 45.100 -0.011 0.000 0.759 115 G HN 0.651 nan 8.290 nan 0.000 0.501 116 D N 0.676 121.064 120.400 -0.019 0.000 2.280 116 D HA 0.501 5.141 4.640 -0.000 0.000 0.243 116 D C 1.580 177.861 176.300 -0.032 0.000 1.129 116 D CA 0.549 54.535 54.000 -0.024 0.000 0.848 116 D CB 0.951 41.734 40.800 -0.028 0.000 1.107 116 D HN 0.278 nan 8.370 nan 0.000 0.471 117 T N 0.478 115.016 114.554 -0.028 0.000 3.129 117 T HA 0.249 4.599 4.350 -0.000 0.000 0.267 117 T C 0.957 175.640 174.700 -0.029 0.000 1.018 117 T CA -0.458 61.624 62.100 -0.030 0.000 0.903 117 T CB 0.361 69.215 68.868 -0.023 0.000 1.067 117 T HN 0.184 nan 8.240 nan 0.000 0.549 118 R N 2.058 122.542 120.500 -0.026 0.000 2.774 118 R HA 0.338 4.678 4.340 -0.000 0.000 0.269 118 R C -2.508 173.783 176.300 -0.015 0.000 1.068 118 R CA -1.650 54.442 56.100 -0.013 0.000 1.180 118 R CB -0.374 29.920 30.300 -0.010 0.000 1.077 118 R HN 0.182 nan 8.270 nan 0.000 0.513 119 P HA -0.055 nan 4.420 nan 0.000 0.265 119 P C -1.038 176.261 177.300 -0.001 0.000 1.187 119 P CA 0.426 63.531 63.100 0.008 0.000 0.766 119 P CB 0.662 32.398 31.700 0.060 0.000 0.820 123 I N 2.407 122.905 120.570 -0.119 0.000 2.335 123 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 123 I C 2.622 178.793 176.117 0.091 0.000 1.129 123 I CA 2.526 63.807 61.300 -0.033 0.000 1.402 123 I CB -0.078 37.867 38.000 -0.091 0.000 1.069 123 I HN 0.624 nan 8.210 nan 0.000 0.424 124 S N -0.853 114.860 115.700 0.023 0.000 2.515 124 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 124 S C 1.722 176.363 174.600 0.069 0.000 0.987 124 S CA 0.959 59.178 58.200 0.032 0.000 0.936 124 S CB -0.411 62.773 63.200 -0.027 0.000 0.766 124 S HN 0.460 nan 8.310 nan 0.000 0.528 125 I N -1.123 119.512 120.570 0.109 0.000 4.439 125 I HA 0.373 4.543 4.170 -0.000 0.000 0.331 125 I C 1.199 177.482 176.117 0.277 0.000 1.345 125 I CA -0.554 60.846 61.300 0.167 0.000 1.193 125 I CB 0.180 38.268 38.000 0.146 0.000 1.221 125 I HN 0.304 nan 8.210 nan 0.000 0.429 126 W N 1.580 122.889 121.300 0.016 0.000 2.305 126 W HA -0.272 4.388 4.660 -0.000 0.000 0.308 126 W C 2.110 178.706 176.519 0.128 0.000 1.226 126 W CA 2.538 59.898 57.345 0.026 0.000 1.253 126 W CB -1.018 28.449 29.460 0.012 0.000 1.146 126 W HN 0.089 nan 8.180 nan 0.000 0.507 127 T N 0.216 114.845 114.554 0.125 0.000 2.737 127 T HA -0.279 4.071 4.350 -0.000 0.000 0.265 127 T C 1.573 176.314 174.700 0.069 0.000 1.038 127 T CA 1.890 63.969 62.100 -0.034 0.000 1.144 127 T CB -0.539 68.321 68.868 -0.013 0.000 0.866 127 T HN 0.081 nan 8.240 nan 0.000 0.434 128 Q N 0.344 120.235 119.800 0.151 0.000 2.061 128 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 128 Q C 1.929 178.024 176.000 0.158 0.000 0.984 128 Q CA 1.679 57.592 55.803 0.184 0.000 0.846 128 Q CB -0.773 28.100 28.738 0.224 0.000 0.902 128 Q HN 0.714 nan 8.270 nan 0.000 0.421 129 Y N -0.473 119.824 120.300 -0.006 0.000 2.102 129 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 129 Y C 1.901 177.636 175.900 -0.276 0.000 1.178 129 Y CA 1.981 59.792 58.100 -0.482 0.000 1.146 129 Y CB -0.497 37.553 38.460 -0.684 0.000 0.968 129 Y HN 0.011 nan 8.280 nan 0.000 0.504 130 V N 0.566 120.444 119.914 -0.062 0.000 2.295 130 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 130 V C 2.500 178.605 176.094 0.018 0.000 1.049 130 V CA 2.130 64.459 62.300 0.047 0.000 1.024 130 V CB -0.706 31.162 31.823 0.075 0.000 0.648 130 V HN 0.487 nan 8.190 nan 0.000 0.447 131 L N -0.317 120.905 121.223 -0.001 0.000 2.201 131 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 131 L C 2.163 179.048 176.870 0.024 0.000 1.105 131 L CA 1.179 56.033 54.840 0.024 0.000 0.775 131 L CB -0.529 41.557 42.059 0.045 0.000 0.913 131 L HN 0.361 nan 8.230 nan 0.000 0.440 132 D N -0.358 120.007 120.400 -0.060 0.000 2.194 132 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 132 D C 1.519 177.696 176.300 -0.206 0.000 0.964 132 D CA 0.932 54.901 54.000 -0.052 0.000 0.846 132 D CB 0.038 40.878 40.800 0.067 0.000 0.962 132 D HN 0.278 nan 8.370 nan 0.000 0.490 133 N N -0.860 117.539 118.700 -0.501 0.000 2.171 133 N HA 0.071 4.811 4.740 -0.000 0.000 0.212 133 N C -0.664 174.352 175.510 -0.823 0.000 1.184 133 N CA 0.037 52.563 53.050 -0.873 0.000 0.888 133 N CB 1.167 38.728 38.487 -1.543 0.000 1.038 133 N HN 0.047 nan 8.380 nan 0.000 0.517 134 F N -0.572 119.457 119.950 0.133 0.000 2.578 134 F HA 0.569 5.096 4.527 -0.000 0.000 0.311 134 F C 0.657 176.428 175.800 -0.048 0.000 1.094 134 F CA -1.104 56.953 58.000 0.094 0.000 0.923 134 F CB 1.710 40.683 39.000 -0.045 0.000 1.230 134 F HN -0.187 nan 8.300 nan 0.000 0.450 135 A N 0.695 123.556 122.820 0.068 0.000 2.259 135 A HA 0.414 4.734 4.320 -0.000 0.000 0.213 135 A C 0.396 177.925 177.584 -0.092 0.000 1.209 135 A CA 0.344 52.226 52.037 -0.258 0.000 0.910 135 A CB 0.301 19.091 19.000 -0.349 0.000 0.946 135 A HN 0.614 nan 8.150 nan 0.000 0.497 136 T N -1.282 113.278 114.554 0.010 0.000 2.912 136 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 136 T C 0.904 175.580 174.700 -0.039 0.000 1.052 136 T CA -0.271 61.820 62.100 -0.014 0.000 0.996 136 T CB 1.815 70.684 68.868 0.002 0.000 1.070 136 T HN -0.103 nan 8.240 nan 0.000 0.465 137 V N 3.554 123.434 119.914 -0.056 0.000 2.407 137 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 137 V C 2.647 178.677 176.094 -0.107 0.000 1.055 137 V CA 1.813 64.061 62.300 -0.087 0.000 1.049 137 V CB -0.469 31.320 31.823 -0.056 0.000 0.662 137 V HN 0.667 nan 8.190 nan 0.000 0.455 138 R N 0.961 121.423 120.500 -0.064 0.000 2.091 138 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 138 R C 2.318 178.572 176.300 -0.076 0.000 1.136 138 R CA 2.235 58.303 56.100 -0.053 0.000 0.959 138 R CB -0.404 29.883 30.300 -0.022 0.000 0.856 138 R HN 0.820 nan 8.270 nan 0.000 0.437 139 E N -0.964 119.195 120.200 -0.068 0.000 2.112 139 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 139 E C 1.958 178.323 176.600 -0.391 0.000 0.979 139 E CA 0.884 57.251 56.400 -0.055 0.000 0.814 139 E CB -0.409 29.381 29.700 0.151 0.000 0.762 139 E HN 0.307 nan 8.360 nan 0.000 0.460 140 A N 1.999 124.387 122.820 -0.719 0.000 1.873 140 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 140 A C 2.578 179.797 177.584 -0.608 0.000 1.193 140 A CA 1.961 53.221 52.037 -1.294 0.000 0.629 140 A CB -1.018 17.536 19.000 -0.743 0.000 0.826 140 A HN 0.183 nan 8.150 nan 0.000 0.447 141 V N 0.467 120.193 119.914 -0.312 0.000 2.295 141 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 141 V C 2.239 178.260 176.094 -0.121 0.000 1.049 141 V CA 2.303 64.504 62.300 -0.164 0.000 1.024 141 V CB -0.939 30.820 31.823 -0.105 0.000 0.648 141 V HN 0.497 nan 8.190 nan 0.000 0.447 142 D N -0.375 119.961 120.400 -0.108 0.000 2.133 142 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 142 D C 1.400 177.685 176.300 -0.025 0.000 0.997 142 D CA 1.092 55.062 54.000 -0.049 0.000 0.840 142 D CB -0.182 40.607 40.800 -0.020 0.000 0.947 142 D HN 0.534 nan 8.370 nan 0.000 0.452 146 K N 1.648 122.013 120.400 -0.059 0.000 2.155 146 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 146 K C -0.090 176.449 176.600 -0.101 0.000 1.052 146 K CA 1.211 57.462 56.287 -0.059 0.000 0.948 146 K CB 0.069 32.549 32.500 -0.034 0.000 0.728 146 K HN 0.149 nan 8.250 nan 0.000 0.448 147 E N -0.761 119.331 120.200 -0.180 0.000 2.791 147 E HA -0.242 4.108 4.350 -0.000 0.000 0.271 147 E C 0.429 176.886 176.600 -0.238 0.000 1.044 147 E CA 0.552 56.821 56.400 -0.217 0.000 0.814 147 E CB -2.082 27.562 29.700 -0.093 0.000 1.400 147 E HN 0.308 nan 8.360 nan 0.000 0.423 148 T N -0.253 114.135 114.554 -0.276 0.000 2.653 148 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 148 T C 0.811 175.450 174.700 -0.101 0.000 1.035 148 T CA 2.206 64.215 62.100 -0.152 0.000 1.154 148 T CB -0.306 68.524 68.868 -0.063 0.000 0.862 148 T HN 0.406 nan 8.240 nan 0.000 0.441 149 F N 0.848 120.759 119.950 -0.065 0.000 2.613 149 F HA 0.768 5.295 4.527 -0.000 0.000 0.342 149 F C 0.025 175.731 175.800 -0.158 0.000 1.066 149 F CA -2.004 55.925 58.000 -0.119 0.000 1.002 149 F CB 1.018 39.916 39.000 -0.170 0.000 1.319 149 F HN -0.087 nan 8.300 nan 0.000 0.495 150 R N 0.765 121.331 120.500 0.110 0.000 2.892 150 R HA 0.695 5.035 4.340 -0.000 0.000 0.265 150 R C -1.538 174.642 176.300 -0.199 0.000 1.025 150 R CA -0.901 55.140 56.100 -0.098 0.000 0.982 150 R CB 1.580 31.811 30.300 -0.114 0.000 1.185 150 R HN 0.592 nan 8.270 nan 0.000 0.484 151 I N 1.711 121.977 120.570 -0.507 0.000 2.365 151 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 151 I C -0.533 175.245 176.117 -0.565 0.000 1.004 151 I CA -0.403 60.456 61.300 -0.734 0.000 1.311 151 I CB 1.023 38.209 38.000 -1.358 0.000 1.401 151 I HN 0.751 nan 8.210 nan 0.000 0.491 152 D N 5.503 125.671 120.400 -0.387 0.000 2.344 152 D HA 0.634 5.274 4.640 -0.000 0.000 0.239 152 D C -0.826 175.378 176.300 -0.160 0.000 1.064 152 D CA -0.263 53.625 54.000 -0.186 0.000 0.829 152 D CB 1.454 42.243 40.800 -0.017 0.000 1.129 152 D HN 0.670 nan 8.370 nan 0.000 0.506 153 A N 4.156 126.929 122.820 -0.079 0.000 2.335 153 A HA 0.637 4.956 4.320 -0.000 0.000 0.304 153 A C -2.378 175.245 177.584 0.065 0.000 1.118 153 A CA -1.313 50.728 52.037 0.007 0.000 0.757 153 A CB 0.657 19.722 19.000 0.108 0.000 1.188 153 A HN 0.531 nan 8.150 nan 0.000 0.460 154 P HA 0.172 nan 4.420 nan 0.000 0.266 154 P C 0.109 177.449 177.300 0.067 0.000 1.193 154 P CA 0.045 63.179 63.100 0.056 0.000 0.770 154 P CB 0.433 32.159 31.700 0.043 0.000 0.836 164 T N 1.848 116.604 114.554 0.337 0.000 2.821 164 T HA 0.822 5.172 4.350 -0.000 0.000 0.307 164 T C -0.702 174.166 174.700 0.280 0.000 1.034 164 T CA -0.487 61.774 62.100 0.268 0.000 0.953 164 T CB 1.157 70.112 68.868 0.145 0.000 0.968 164 T HN 0.332 nan 8.240 nan 0.000 0.462 165 L N 3.155 124.587 121.223 0.347 0.000 2.434 165 L HA 0.620 4.960 4.340 -0.000 0.000 0.260 165 L C 0.177 177.329 176.870 0.469 0.000 0.983 165 L CA -1.131 53.884 54.840 0.292 0.000 0.820 165 L CB 2.303 44.462 42.059 0.166 0.000 1.361 165 L HN 0.865 nan 8.230 nan 0.000 0.410 169 I N 1.825 122.327 120.570 -0.113 0.000 2.465 169 I HA 0.728 4.898 4.170 -0.000 0.000 0.291 169 I C 0.169 176.254 176.117 -0.053 0.000 1.014 169 I CA -0.536 60.715 61.300 -0.083 0.000 1.093 169 I CB 2.574 40.515 38.000 -0.098 0.000 1.267 169 I HN 0.781 nan 8.210 nan 0.000 0.431 170 T N 1.360 115.894 114.554 -0.034 0.000 2.916 170 T HA 0.550 4.900 4.350 -0.000 0.000 0.298 170 T C -0.912 173.773 174.700 -0.024 0.000 1.031 170 T CA -0.845 61.241 62.100 -0.024 0.000 0.993 170 T CB 1.849 70.710 68.868 -0.012 0.000 1.045 170 T HN 0.621 nan 8.240 nan 0.000 0.454 171 D N 1.558 121.940 120.400 -0.029 0.000 2.529 171 D HA 0.241 4.881 4.640 -0.000 0.000 0.273 171 D C 1.221 177.503 176.300 -0.031 0.000 1.197 171 D CA -0.727 53.251 54.000 -0.036 0.000 1.070 171 D CB 0.561 41.336 40.800 -0.042 0.000 1.134 171 D HN 0.747 nan 8.370 nan 0.000 0.590 172 E N -1.512 118.666 120.200 -0.036 0.000 2.482 172 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 172 E C 0.974 177.556 176.600 -0.030 0.000 1.047 172 E CA 0.891 57.274 56.400 -0.029 0.000 0.869 172 E CB -0.571 29.111 29.700 -0.031 0.000 0.836 172 E HN 0.542 nan 8.360 nan 0.000 0.520 173 T N -3.092 111.443 114.554 -0.032 0.000 3.129 173 T HA 0.290 4.640 4.350 -0.000 0.000 0.251 173 T C 1.570 176.247 174.700 -0.038 0.000 1.117 173 T CA 0.382 62.463 62.100 -0.032 0.000 1.034 173 T CB 0.248 69.099 68.868 -0.028 0.000 0.968 173 T HN 0.392 nan 8.240 nan 0.000 0.526 174 G N 1.385 110.162 108.800 -0.038 0.000 2.179 174 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 174 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 174 G C 0.006 174.887 174.900 -0.032 0.000 0.977 174 G CA 0.013 45.086 45.100 -0.044 0.000 0.641 174 G HN 0.825 nan 8.290 nan 0.000 0.533 175 N N 0.720 119.406 118.700 -0.023 0.000 2.479 175 N HA 0.527 5.267 4.740 -0.000 0.000 0.257 175 N C -0.051 175.460 175.510 0.001 0.000 1.232 175 N CA 1.119 54.164 53.050 -0.008 0.000 0.920 175 N CB 0.599 39.080 38.487 -0.009 0.000 1.105 175 N HN 0.179 nan 8.380 nan 0.000 0.444 176 T N 1.175 115.749 114.554 0.032 0.000 2.912 176 T HA 0.777 5.127 4.350 -0.000 0.000 0.299 176 T C -1.161 173.570 174.700 0.052 0.000 1.052 176 T CA -0.576 61.545 62.100 0.035 0.000 0.996 176 T CB 1.420 70.324 68.868 0.060 0.000 1.070 176 T HN 0.632 nan 8.240 nan 0.000 0.465 177 A N 1.992 124.803 122.820 -0.016 0.000 2.386 177 A HA 0.823 5.143 4.320 -0.000 0.000 0.311 177 A C -0.913 176.591 177.584 -0.134 0.000 1.068 177 A CA -0.629 51.379 52.037 -0.048 0.000 0.743 177 A CB 1.289 20.253 19.000 -0.060 0.000 1.258 177 A HN 0.650 nan 8.150 nan 0.000 0.429 178 V N 3.302 123.085 119.914 -0.218 0.000 2.384 178 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 178 V C -0.535 175.443 176.094 -0.194 0.000 1.020 178 V CA -0.081 62.013 62.300 -0.343 0.000 0.850 178 V CB 1.052 32.384 31.823 -0.818 0.000 0.987 178 V HN 0.695 nan 8.190 nan 0.000 0.436 179 I N 5.059 125.561 120.570 -0.114 0.000 2.389 179 I HA 0.541 4.711 4.170 -0.000 0.000 0.288 179 I C -0.084 176.085 176.117 0.087 0.000 0.999 179 I CA -0.225 61.067 61.300 -0.013 0.000 1.129 179 I CB 1.548 39.593 38.000 0.075 0.000 1.288 179 I HN 0.593 nan 8.210 nan 0.000 0.444 180 E N 4.896 125.095 120.200 -0.002 0.000 2.343 180 E HA 0.478 4.828 4.350 -0.000 0.000 0.270 180 E C -1.718 174.788 176.600 -0.158 0.000 0.895 180 E CA -0.917 55.530 56.400 0.078 0.000 0.767 180 E CB 2.677 32.463 29.700 0.144 0.000 1.248 180 E HN 0.348 nan 8.360 nan 0.000 0.440 181 Y N 1.325 121.711 120.300 0.144 0.000 2.356 181 Y HA 0.373 4.923 4.550 -0.000 0.000 0.334 181 Y C -0.555 175.326 175.900 -0.032 0.000 0.958 181 Y CA -0.582 57.551 58.100 0.056 0.000 1.196 181 Y CB 0.841 39.349 38.460 0.080 0.000 1.137 181 Y HN 0.214 nan 8.280 nan 0.000 0.485 182 L N 3.912 125.200 121.223 0.107 0.000 2.349 182 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 182 L C -0.497 176.402 176.870 0.048 0.000 0.996 182 L CA -0.810 54.060 54.840 0.050 0.000 0.825 182 L CB 1.499 43.582 42.059 0.039 0.000 1.243 182 L HN 0.602 nan 8.230 nan 0.000 0.412 183 D N 3.284 123.698 120.400 0.024 0.000 2.708 183 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 183 D C 1.213 177.537 176.300 0.040 0.000 1.146 183 D CA 1.457 55.469 54.000 0.021 0.000 0.662 183 D CB -0.757 40.054 40.800 0.019 0.000 1.059 183 D HN 1.123 nan 8.370 nan 0.000 0.428 184 G N -0.598 108.237 108.800 0.058 0.000 2.189 184 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.267 184 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.267 184 G C 0.273 175.257 174.900 0.141 0.000 0.975 184 G CA 1.020 46.170 45.100 0.083 0.000 0.644 184 G HN 0.515 nan 8.290 nan 0.000 0.537 185 K N -0.008 120.477 120.400 0.142 0.000 2.164 185 K HA 0.625 4.945 4.320 -0.000 0.000 0.258 185 K C 0.197 176.871 176.600 0.124 0.000 0.951 185 K CA -0.979 55.384 56.287 0.126 0.000 0.844 185 K CB 2.239 34.773 32.500 0.055 0.000 1.099 185 K HN 0.103 nan 8.250 nan 0.000 0.435 186 L N 1.971 123.230 121.223 0.060 0.000 2.410 186 L HA 0.118 4.457 4.340 -0.000 0.000 0.273 186 L C -0.406 176.367 176.870 -0.161 0.000 1.152 186 L CA 0.464 55.187 54.840 -0.196 0.000 0.855 186 L CB 1.138 43.133 42.059 -0.107 0.000 1.129 186 L HN 0.652 nan 8.230 nan 0.000 0.463 187 S N 5.992 121.564 115.700 -0.213 0.000 2.647 187 S HA 0.643 5.113 4.470 -0.000 0.000 0.300 187 S C -0.832 173.714 174.600 -0.091 0.000 1.129 187 S CA -0.654 57.484 58.200 -0.103 0.000 1.029 187 S CB 0.969 64.158 63.200 -0.020 0.000 1.007 187 S HN 0.515 nan 8.310 nan 0.000 0.484 188 I N 4.069 124.574 120.570 -0.109 0.000 2.545 188 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 188 I C -1.111 174.899 176.117 -0.180 0.000 1.040 188 I CA -0.787 60.454 61.300 -0.099 0.000 1.068 188 I CB 2.090 40.032 38.000 -0.097 0.000 1.251 188 I HN 0.658 nan 8.210 nan 0.000 0.424 189 H N 3.864 122.792 119.070 -0.236 0.000 2.481 189 H HA 0.419 4.975 4.556 -0.000 0.000 0.333 189 H C -0.856 174.363 175.328 -0.182 0.000 1.066 189 H CA -0.460 55.388 56.048 -0.333 0.000 1.209 189 H CB 1.622 30.909 29.762 -0.791 0.000 1.445 189 H HN 0.461 nan 8.280 nan 0.000 0.488 190 E N 2.691 122.976 120.200 0.141 0.000 2.210 190 E HA 0.625 4.975 4.350 -0.000 0.000 0.266 190 E C -0.784 176.043 176.600 0.379 0.000 0.883 190 E CA -0.927 55.599 56.400 0.209 0.000 0.761 190 E CB 1.352 31.099 29.700 0.078 0.000 1.156 190 E HN 0.911 nan 8.360 nan 0.000 0.412 191 G N 2.830 111.824 108.800 0.323 0.000 2.358 191 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.301 191 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.301 191 G C -0.148 174.772 174.900 0.033 0.000 1.539 191 G CA -0.666 44.506 45.100 0.120 0.000 0.893 191 G HN 0.503 nan 8.290 nan 0.000 0.636 192 K N -0.064 120.312 120.400 -0.039 0.000 2.147 192 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 192 K C 2.320 178.874 176.600 -0.076 0.000 1.049 192 K CA 1.701 57.960 56.287 -0.046 0.000 0.936 192 K CB 0.106 32.574 32.500 -0.053 0.000 0.722 192 K HN 0.668 nan 8.250 nan 0.000 0.446 193 E N 0.375 120.458 120.200 -0.195 0.000 2.347 193 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 193 E C -0.124 176.385 176.600 -0.151 0.000 1.008 193 E CA 0.821 57.095 56.400 -0.210 0.000 0.852 193 E CB -0.140 29.363 29.700 -0.328 0.000 0.783 193 E HN 0.321 nan 8.360 nan 0.000 0.505 194 Y N 2.408 122.794 120.300 0.143 0.000 2.667 194 Y HA 0.199 4.749 4.550 -0.000 0.000 0.340 194 Y C 1.303 177.281 175.900 0.131 0.000 1.303 194 Y CA -0.178 58.048 58.100 0.209 0.000 1.769 194 Y CB 0.066 38.651 38.460 0.207 0.000 1.804 194 Y HN 0.052 nan 8.280 nan 0.000 0.451 195 Q N -0.082 119.839 119.800 0.202 0.000 2.424 195 Q HA 0.130 4.470 4.340 -0.000 0.000 0.204 195 Q C 0.186 176.196 176.000 0.017 0.000 0.933 195 Q CA 0.359 56.200 55.803 0.063 0.000 0.929 195 Q CB 0.709 29.428 28.738 -0.032 0.000 1.037 195 Q HN 0.346 nan 8.270 nan 0.000 0.511 199 N N 0.624 119.532 118.700 0.347 0.000 3.014 199 N HA 0.422 5.162 4.740 -0.000 0.000 0.307 199 N C -0.116 175.495 175.510 0.169 0.000 1.362 199 N CA -0.167 53.050 53.050 0.278 0.000 0.714 199 N CB -0.439 38.173 38.487 0.207 0.000 1.349 199 N HN 0.626 nan 8.380 nan 0.000 0.452 200 S N 2.018 117.766 115.700 0.080 0.000 2.614 200 S HA 0.398 4.868 4.470 -0.000 0.000 0.265 200 S C -2.368 172.250 174.600 0.031 0.000 1.303 200 S CA -0.819 57.402 58.200 0.034 0.000 1.000 200 S CB 0.698 63.904 63.200 0.010 0.000 0.935 200 S HN 0.293 nan 8.310 nan 0.000 0.551 201 P HA 0.278 nan 4.420 nan 0.000 0.293 201 P C -0.325 176.979 177.300 0.006 0.000 1.304 201 P CA -1.019 62.074 63.100 -0.012 0.000 0.767 201 P CB 0.380 32.060 31.700 -0.034 0.000 1.247 202 R N -0.706 119.804 120.500 0.017 0.000 2.811 202 R HA -0.045 4.295 4.340 -0.000 0.000 0.265 202 R C 0.687 177.028 176.300 0.067 0.000 1.026 202 R CA 0.015 56.157 56.100 0.069 0.000 1.142 202 R CB -0.822 29.516 30.300 0.063 0.000 1.027 202 R HN 0.361 nan 8.270 nan 0.000 0.465 203 Y N 0.796 121.073 120.300 -0.038 0.000 2.114 203 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 203 Y C 2.480 178.240 175.900 -0.233 0.000 1.165 203 Y CA 2.524 60.516 58.100 -0.180 0.000 1.148 203 Y CB -0.198 38.052 38.460 -0.351 0.000 0.972 203 Y HN 0.878 nan 8.280 nan 0.000 0.504 204 E N -0.223 119.945 120.200 -0.054 0.000 2.085 204 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 204 E C 2.043 178.587 176.600 -0.093 0.000 0.994 204 E CA 1.734 58.130 56.400 -0.006 0.000 0.801 204 E CB -0.318 29.461 29.700 0.132 0.000 0.743 204 E HN 0.560 nan 8.360 nan 0.000 0.453 205 L N 0.126 121.292 121.223 -0.094 0.000 2.095 205 L HA -0.118 4.222 4.340 -0.000 0.000 0.204 205 L C 2.817 179.570 176.870 -0.196 0.000 1.080 205 L CA 0.857 55.634 54.840 -0.104 0.000 0.759 205 L CB -0.512 41.510 42.059 -0.063 0.000 0.914 205 L HN 0.172 nan 8.230 nan 0.000 0.439 206 Q N 0.988 120.604 119.800 -0.306 0.000 2.077 206 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 206 Q C 2.186 177.799 176.000 -0.644 0.000 0.989 206 Q CA 1.877 57.357 55.803 -0.538 0.000 0.853 206 Q CB -0.426 27.874 28.738 -0.729 0.000 0.907 206 Q HN 0.438 nan 8.270 nan 0.000 0.418 207 L N -0.512 120.361 121.223 -0.584 0.000 2.079 207 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 207 L C 2.357 179.149 176.870 -0.131 0.000 1.081 207 L CA 1.061 55.700 54.840 -0.334 0.000 0.752 207 L CB -0.731 41.190 42.059 -0.230 0.000 0.896 207 L HN 0.313 nan 8.230 nan 0.000 0.433 208 A N -0.391 122.362 122.820 -0.113 0.000 1.898 208 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 208 A C 2.331 179.921 177.584 0.010 0.000 1.181 208 A CA 1.497 53.515 52.037 -0.031 0.000 0.620 208 A CB -0.720 18.260 19.000 -0.034 0.000 0.819 208 A HN 0.176 nan 8.150 nan 0.000 0.442 209 V N 0.922 120.820 119.914 -0.025 0.000 2.343 209 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 209 V C 2.441 178.678 176.094 0.239 0.000 1.051 209 V CA 2.357 64.705 62.300 0.080 0.000 1.036 209 V CB -1.093 30.756 31.823 0.043 0.000 0.654 209 V HN 0.744 nan 8.190 nan 0.000 0.451 210 N N 0.314 119.091 118.700 0.129 0.000 2.120 210 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 210 N C 1.500 177.153 175.510 0.237 0.000 1.024 210 N CA 1.568 54.776 53.050 0.263 0.000 0.852 210 N CB -0.237 38.432 38.487 0.303 0.000 1.003 210 N HN 0.421 nan 8.380 nan 0.000 0.424 211 D N -0.705 119.782 120.400 0.145 0.000 2.104 211 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 211 D C 1.616 177.968 176.300 0.087 0.000 0.994 211 D CA 0.978 55.038 54.000 0.101 0.000 0.830 211 D CB -0.633 40.206 40.800 0.065 0.000 0.959 211 D HN 0.412 nan 8.370 nan 0.000 0.452 212 Y N -0.153 120.132 120.300 -0.025 0.000 2.081 212 Y HA -0.270 4.280 4.550 -0.000 0.000 0.280 212 Y C 2.153 177.957 175.900 -0.160 0.000 1.163 212 Y CA 1.844 59.858 58.100 -0.144 0.000 1.135 212 Y CB -0.715 37.591 38.460 -0.257 0.000 0.970 212 Y HN 0.018 nan 8.280 nan 0.000 0.498 213 W N 0.819 122.142 121.300 0.038 0.000 2.425 213 W HA -0.085 4.575 4.660 -0.000 0.000 0.277 213 W C 2.308 178.752 176.519 -0.126 0.000 1.231 213 W CA 1.318 58.622 57.345 -0.068 0.000 1.248 213 W CB -0.043 29.464 29.460 0.079 0.000 1.117 213 W HN -0.016 nan 8.180 nan 0.000 0.568 214 K N 0.315 120.789 120.400 0.123 0.000 2.103 214 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 214 K C 1.625 178.202 176.600 -0.038 0.000 1.052 214 K CA 1.353 57.675 56.287 0.060 0.000 0.945 214 K CB -0.245 32.298 32.500 0.072 0.000 0.722 214 K HN 0.182 nan 8.250 nan 0.000 0.443 215 E N 0.422 120.544 120.200 -0.130 0.000 2.130 215 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 215 E C 1.911 178.389 176.600 -0.204 0.000 0.998 215 E CA 1.354 57.644 56.400 -0.184 0.000 0.806 215 E CB -0.036 29.496 29.700 -0.279 0.000 0.738 215 E HN 0.069 nan 8.360 nan 0.000 0.459 216 V N -0.127 119.629 119.914 -0.264 0.000 2.453 216 V HA -0.019 4.101 4.120 -0.000 0.000 0.247 216 V C 1.002 177.052 176.094 -0.074 0.000 1.048 216 V CA 1.102 63.285 62.300 -0.194 0.000 1.049 216 V CB -0.535 31.177 31.823 -0.185 0.000 0.672 216 V HN 0.488 nan 8.190 nan 0.000 0.457 217 G N -0.564 108.211 108.800 -0.042 0.000 3.338 217 G HA2 0.038 3.997 3.960 -0.000 0.000 0.686 217 G HA3 0.038 3.997 3.960 -0.000 0.000 0.686 217 G C 0.511 175.315 174.900 -0.161 0.000 1.053 217 G CA -0.252 44.820 45.100 -0.047 0.000 0.852 217 G HN 0.634 nan 8.290 nan 0.000 0.545 218 G N 0.350 108.926 108.800 -0.374 0.000 2.498 218 G HA2 0.056 4.016 3.960 -0.000 0.000 0.219 218 G HA3 0.056 4.016 3.960 -0.000 0.000 0.219 218 G C 1.740 176.089 174.900 -0.919 0.000 1.119 218 G CA 1.269 45.681 45.100 -1.147 0.000 0.766 218 G HN 0.805 nan 8.290 nan 0.000 0.552 219 L N -0.430 120.575 121.223 -0.363 0.000 2.375 219 L HA 0.135 4.475 4.340 -0.000 0.000 0.215 219 L C 1.416 178.231 176.870 -0.092 0.000 1.108 219 L CA 0.089 54.853 54.840 -0.126 0.000 0.830 219 L CB -0.109 41.975 42.059 0.041 0.000 0.959 219 L HN 0.170 nan 8.230 nan 0.000 0.457 223 P HA 0.257 nan 4.420 nan 0.000 0.276 223 P C 0.345 177.460 177.300 -0.308 0.000 1.243 223 P CA -0.151 62.568 63.100 -0.635 0.000 0.768 223 P CB 1.121 32.292 31.700 -0.882 0.000 0.856 224 G N 1.509 110.210 108.800 -0.166 0.000 3.502 224 G HA2 0.091 4.051 3.960 -0.000 0.000 0.267 224 G HA3 0.091 4.051 3.960 -0.000 0.000 0.267 224 G C 0.425 175.296 174.900 -0.049 0.000 1.090 224 G CA 0.029 45.078 45.100 -0.084 0.000 0.795 224 G HN 0.469 nan 8.290 nan 0.000 0.535 225 T N 0.364 114.885 114.554 -0.055 0.000 2.824 225 T HA 0.160 4.510 4.350 -0.000 0.000 0.277 225 T C 1.240 175.932 174.700 -0.013 0.000 0.975 225 T CA -0.526 61.558 62.100 -0.026 0.000 0.966 225 T CB 0.752 69.608 68.868 -0.020 0.000 1.054 225 T HN 0.075 nan 8.240 nan 0.000 0.533 226 N N 0.900 119.598 118.700 -0.003 0.000 2.398 226 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 226 N C 0.584 176.106 175.510 0.019 0.000 1.122 226 N CA 0.060 53.114 53.050 0.007 0.000 0.866 226 N CB 0.015 38.502 38.487 -0.000 0.000 0.970 226 N HN 0.375 nan 8.380 nan 0.000 0.462 227 R N 0.867 121.377 120.500 0.017 0.000 2.698 227 R HA -0.025 4.315 4.340 -0.000 0.000 0.266 227 R C 1.618 177.951 176.300 0.055 0.000 1.026 227 R CA 0.141 56.260 56.100 0.031 0.000 1.102 227 R CB 0.580 30.896 30.300 0.026 0.000 0.978 227 R HN -0.036 nan 8.270 nan 0.000 0.436 228 S N 1.420 117.164 115.700 0.072 0.000 2.372 228 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 228 S C 1.601 176.284 174.600 0.138 0.000 1.044 228 S CA 2.172 60.440 58.200 0.113 0.000 1.050 228 S CB -0.057 63.211 63.200 0.113 0.000 0.901 228 S HN 0.716 nan 8.310 nan 0.000 0.447 229 S N 1.085 116.843 115.700 0.096 0.000 2.406 229 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 229 S C 1.463 176.123 174.600 0.100 0.000 1.020 229 S CA 1.169 59.428 58.200 0.100 0.000 0.965 229 S CB -0.579 62.659 63.200 0.063 0.000 0.798 229 S HN 0.617 nan 8.310 nan 0.000 0.488 230 D N 1.463 121.881 120.400 0.029 0.000 2.117 230 D HA -0.039 4.601 4.640 -0.000 0.000 0.197 230 D C 2.136 178.438 176.300 0.003 0.000 0.987 230 D CA 0.971 54.931 54.000 -0.066 0.000 0.829 230 D CB -0.192 40.558 40.800 -0.083 0.000 0.961 230 D HN 0.276 nan 8.370 nan 0.000 0.460 231 R N -0.522 120.018 120.500 0.067 0.000 2.081 231 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 231 R C 2.266 178.643 176.300 0.130 0.000 1.131 231 R CA 0.691 56.843 56.100 0.087 0.000 0.960 231 R CB -0.498 29.856 30.300 0.090 0.000 0.856 231 R HN 0.200 nan 8.270 nan 0.000 0.436 232 F N 0.926 120.903 119.950 0.044 0.000 2.095 232 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 232 F C 2.104 177.941 175.800 0.062 0.000 1.104 232 F CA 1.417 59.457 58.000 0.067 0.000 1.232 232 F CB -0.049 38.992 39.000 0.068 0.000 0.987 232 F HN -0.247 nan 8.300 nan 0.000 0.475 233 V N 0.660 120.745 119.914 0.284 0.000 2.379 233 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 233 V C 2.394 178.532 176.094 0.073 0.000 1.044 233 V CA 2.013 64.422 62.300 0.180 0.000 1.036 233 V CB -0.599 31.211 31.823 -0.022 0.000 0.664 233 V HN 0.262 nan 8.190 nan 0.000 0.453 234 R N 0.275 120.792 120.500 0.029 0.000 2.075 234 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 234 R C 2.461 178.872 176.300 0.184 0.000 1.126 234 R CA 1.443 57.590 56.100 0.079 0.000 0.963 234 R CB -0.649 29.731 30.300 0.134 0.000 0.858 234 R HN 0.517 nan 8.270 nan 0.000 0.435 235 A N 0.753 123.639 122.820 0.109 0.000 1.902 235 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 235 A C 2.249 179.851 177.584 0.030 0.000 1.181 235 A CA 1.966 54.041 52.037 0.064 0.000 0.623 235 A CB -0.661 18.313 19.000 -0.043 0.000 0.818 235 A HN 0.335 nan 8.150 nan 0.000 0.443 236 S N -1.657 114.028 115.700 -0.024 0.000 2.382 236 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 236 S C 1.777 176.499 174.600 0.204 0.000 1.027 236 S CA 1.631 59.860 58.200 0.048 0.000 0.991 236 S CB -0.517 62.702 63.200 0.032 0.000 0.823 236 S HN 0.581 nan 8.310 nan 0.000 0.469 237 F N 0.884 120.829 119.950 -0.009 0.000 2.084 237 F HA 0.025 4.552 4.527 -0.000 0.000 0.296 237 F C 1.808 177.564 175.800 -0.072 0.000 1.111 237 F CA 1.460 59.404 58.000 -0.094 0.000 1.224 237 F CB -0.660 38.159 39.000 -0.301 0.000 0.991 237 F HN 0.230 nan 8.300 nan 0.000 0.471 238 Y N -0.182 120.162 120.300 0.074 0.000 2.242 238 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 238 Y C 2.295 178.134 175.900 -0.102 0.000 1.137 238 Y CA 1.197 59.263 58.100 -0.056 0.000 1.181 238 Y CB -0.970 37.524 38.460 0.057 0.000 0.989 238 Y HN 0.107 nan 8.280 nan 0.000 0.527 239 I N -0.686 119.923 120.570 0.066 0.000 2.423 239 I HA -0.301 3.869 4.170 -0.000 0.000 0.254 239 I C 2.056 178.114 176.117 -0.099 0.000 1.151 239 I CA 1.663 62.946 61.300 -0.030 0.000 1.421 239 I CB -0.354 37.584 38.000 -0.105 0.000 1.079 239 I HN 0.277 nan 8.210 nan 0.000 0.431 240 H N -1.065 117.964 119.070 -0.067 0.000 2.553 240 H HA 0.315 4.871 4.556 -0.000 0.000 0.265 240 H C 1.912 177.151 175.328 -0.149 0.000 0.964 240 H CA 0.849 56.837 56.048 -0.099 0.000 1.156 240 H CB 0.350 30.027 29.762 -0.142 0.000 1.411 240 H HN 0.400 nan 8.280 nan 0.000 0.558 241 A N 1.289 124.046 122.820 -0.105 0.000 2.085 241 A HA 0.154 4.474 4.320 -0.000 0.000 0.208 241 A C 1.355 178.922 177.584 -0.028 0.000 1.191 241 A CA -0.315 51.632 52.037 -0.150 0.000 0.799 241 A CB -0.103 18.692 19.000 -0.343 0.000 0.877 241 A HN 0.298 nan 8.150 nan 0.000 0.473 242 I N -1.300 119.270 120.570 0.000 0.000 2.993 242 I HA 0.296 4.465 4.170 -0.000 0.000 0.286 242 I C -2.538 173.585 176.117 0.011 0.000 1.215 242 I CA -1.811 59.473 61.300 -0.027 0.000 1.393 242 I CB -0.307 37.624 38.000 -0.116 0.000 1.371 242 I HN -0.088 nan 8.210 nan 0.000 0.602 243 P HA 0.000 nan 4.420 nan 0.000 0.265 243 P C -0.964 176.394 177.300 0.097 0.000 1.193 243 P CA 0.086 63.193 63.100 0.011 0.000 0.765 243 P CB 0.315 31.997 31.700 -0.030 0.000 0.823 244 Q N 1.774 121.641 119.800 0.112 0.000 2.431 244 Q HA 0.157 4.497 4.340 -0.000 0.000 0.234 244 Q C 0.197 176.265 176.000 0.114 0.000 1.203 244 Q CA 0.689 56.582 55.803 0.149 0.000 0.902 244 Q CB -0.003 28.772 28.738 0.061 0.000 1.455 244 Q HN 0.348 nan 8.270 nan 0.000 0.515 245 T N -0.706 113.950 114.554 0.169 0.000 2.916 245 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 245 T C -0.022 174.743 174.700 0.109 0.000 1.055 245 T CA -0.131 62.020 62.100 0.085 0.000 1.009 245 T CB 1.446 70.326 68.868 0.020 0.000 1.118 245 T HN 0.383 nan 8.240 nan 0.000 0.497 246 A N 1.985 124.837 122.820 0.053 0.000 2.390 246 A HA 0.329 4.649 4.320 -0.000 0.000 0.232 246 A C 0.470 178.067 177.584 0.022 0.000 1.233 246 A CA -0.089 51.976 52.037 0.047 0.000 0.907 246 A CB -0.084 18.931 19.000 0.025 0.000 0.967 246 A HN 0.723 nan 8.150 nan 0.000 0.512 247 D N 0.768 121.169 120.400 0.003 0.000 2.365 247 D HA 0.475 5.115 4.640 -0.000 0.000 0.237 247 D C 1.231 177.502 176.300 -0.049 0.000 1.190 247 D CA 0.423 54.410 54.000 -0.022 0.000 0.867 247 D CB 1.180 41.963 40.800 -0.028 0.000 1.050 247 D HN 0.126 nan 8.370 nan 0.000 0.491 248 A N 4.898 127.689 122.820 -0.048 0.000 2.032 248 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 248 A C 1.919 179.416 177.584 -0.144 0.000 1.165 248 A CA 1.288 53.274 52.037 -0.085 0.000 0.645 248 A CB -0.316 18.652 19.000 -0.053 0.000 0.807 248 A HN 0.653 nan 8.150 nan 0.000 0.453 249 K N -0.863 119.468 120.400 -0.114 0.000 2.362 249 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 249 K C 1.184 177.698 176.600 -0.144 0.000 1.046 249 K CA 0.845 57.054 56.287 -0.129 0.000 0.952 249 K CB -0.052 32.398 32.500 -0.083 0.000 0.753 249 K HN 0.445 nan 8.250 nan 0.000 0.466 250 I N -0.334 120.153 120.570 -0.138 0.000 3.136 250 I HA 0.038 4.208 4.170 -0.000 0.000 0.262 250 I C 2.299 178.282 176.117 -0.222 0.000 1.132 250 I CA 0.625 61.834 61.300 -0.152 0.000 1.450 250 I CB -1.276 36.657 38.000 -0.111 0.000 1.315 250 I HN -0.051 nan 8.210 nan 0.000 0.460 251 A N 1.165 123.842 122.820 -0.239 0.000 1.883 251 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 251 A C 2.520 179.875 177.584 -0.382 0.000 1.186 251 A CA 2.052 53.859 52.037 -0.384 0.000 0.624 251 A CB -1.000 17.842 19.000 -0.264 0.000 0.822 251 A HN 0.196 nan 8.150 nan 0.000 0.444 252 V N 0.599 120.315 119.914 -0.330 0.000 2.261 252 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 252 V C -0.221 175.641 176.094 -0.388 0.000 1.047 252 V CA 2.568 64.618 62.300 -0.416 0.000 1.015 252 V CB -1.461 29.964 31.823 -0.662 0.000 0.642 252 V HN 0.419 nan 8.190 nan 0.000 0.446 253 P HA -0.048 nan 4.420 nan 0.000 0.223 253 P C 1.861 179.023 177.300 -0.231 0.000 1.151 253 P CA 1.284 64.227 63.100 -0.260 0.000 0.787 253 P CB -0.014 31.561 31.700 -0.208 0.000 0.788 254 S N -0.622 114.920 115.700 -0.263 0.000 2.345 254 S HA -0.087 4.383 4.470 -0.000 0.000 0.220 254 S C 1.982 176.428 174.600 -0.257 0.000 1.031 254 S CA 1.099 59.142 58.200 -0.261 0.000 0.996 254 S CB -1.185 61.817 63.200 -0.331 0.000 0.882 254 S HN -0.045 nan 8.310 nan 0.000 0.445 255 V N 1.937 121.671 119.914 -0.300 0.000 2.469 255 V HA -0.140 3.980 4.120 -0.000 0.000 0.251 255 V C 2.211 178.203 176.094 -0.170 0.000 1.064 255 V CA 1.361 63.527 62.300 -0.224 0.000 1.066 255 V CB -0.578 31.123 31.823 -0.204 0.000 0.667 255 V HN 0.340 nan 8.190 nan 0.000 0.461 256 L N 0.881 121.989 121.223 -0.192 0.000 2.141 256 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 256 L C 2.639 179.429 176.870 -0.132 0.000 1.094 256 L CA 2.331 57.077 54.840 -0.158 0.000 0.763 256 L CB -0.540 41.414 42.059 -0.176 0.000 0.908 256 L HN 0.511 nan 8.230 nan 0.000 0.437 257 S N -2.059 113.552 115.700 -0.148 0.000 2.414 257 S HA 0.026 4.496 4.470 -0.000 0.000 0.227 257 S C 1.082 175.589 174.600 -0.155 0.000 1.022 257 S CA 0.322 58.435 58.200 -0.144 0.000 0.958 257 S CB -0.887 62.220 63.200 -0.156 0.000 0.797 257 S HN 0.117 nan 8.310 nan 0.000 0.493 261 N N 1.769 120.426 118.700 -0.071 0.000 2.244 261 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 261 N C 1.266 176.774 175.510 -0.002 0.000 1.016 261 N CA 2.001 55.013 53.050 -0.062 0.000 0.866 261 N CB 0.463 38.870 38.487 -0.133 0.000 0.980 261 N HN 0.171 nan 8.380 nan 0.000 0.430 262 V N -1.873 118.046 119.914 0.008 0.000 3.444 262 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 262 V C 0.686 176.787 176.094 0.012 0.000 1.371 262 V CA -0.516 61.799 62.300 0.025 0.000 1.141 262 V CB -0.104 31.742 31.823 0.038 0.000 1.037 262 V HN -0.034 nan 8.190 nan 0.000 0.433 263 S N 0.781 116.482 115.700 0.002 0.000 2.614 263 S HA 0.551 5.021 4.470 -0.000 0.000 0.265 263 S C 0.035 174.640 174.600 0.008 0.000 1.303 263 S CA -0.228 57.973 58.200 0.003 0.000 1.000 263 S CB 1.839 65.043 63.200 0.006 0.000 0.935 263 S HN 0.302 nan 8.310 nan 0.000 0.551 264 V N 4.033 123.950 119.914 0.006 0.000 2.350 264 V HA 0.289 4.409 4.120 -0.000 0.000 0.276 264 V C -2.216 173.885 176.094 0.013 0.000 1.028 264 V CA -2.039 60.261 62.300 -0.001 0.000 0.860 264 V CB 0.759 32.569 31.823 -0.021 0.000 0.990 264 V HN 0.657 nan 8.190 nan 0.000 0.453 265 P HA -0.047 nan 4.420 nan 0.000 0.266 265 P C -0.355 176.986 177.300 0.069 0.000 1.186 265 P CA 0.004 63.139 63.100 0.060 0.000 0.767 265 P CB 0.304 32.029 31.700 0.041 0.000 0.820 266 F N 1.912 121.859 119.950 -0.005 0.000 2.529 266 F HA 0.310 4.837 4.527 -0.000 0.000 0.365 266 F C 1.670 177.464 175.800 -0.010 0.000 1.102 266 F CA 1.540 59.538 58.000 -0.003 0.000 1.271 266 F CB -0.083 38.921 39.000 0.007 0.000 1.120 266 F HN 0.651 nan 8.300 nan 0.000 0.579 267 G N 5.157 113.560 108.800 -0.661 0.000 2.200 267 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 267 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 267 G C 0.264 175.067 174.900 -0.161 0.000 0.993 267 G CA 0.114 44.994 45.100 -0.366 0.000 0.701 267 G HN 0.584 nan 8.290 nan 0.000 0.524 268 I N 2.273 122.761 120.570 -0.136 0.000 3.022 268 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 268 I C 0.603 176.663 176.117 -0.095 0.000 1.212 268 I CA -0.309 60.942 61.300 -0.081 0.000 1.377 268 I CB -0.612 37.350 38.000 -0.062 0.000 1.417 268 I HN 0.514 nan 8.210 nan 0.000 0.540 269 N N 4.436 123.088 118.700 -0.080 0.000 2.295 269 N HA 0.628 5.368 4.740 -0.000 0.000 0.293 269 N C -0.599 174.865 175.510 -0.077 0.000 1.040 269 N CA -0.612 52.379 53.050 -0.098 0.000 0.840 269 N CB 2.717 41.132 38.487 -0.121 0.000 1.468 269 N HN 0.443 nan 8.380 nan 0.000 0.478 275 H N 0.695 119.711 119.070 -0.091 0.000 2.360 275 H HA 0.502 5.058 4.556 -0.000 0.000 0.233 275 H C -0.206 175.036 175.328 -0.143 0.000 1.473 275 H CA -0.289 55.679 56.048 -0.133 0.000 1.352 275 H CB 0.081 29.760 29.762 -0.139 0.000 1.493 275 H HN 0.127 nan 8.280 nan 0.000 0.533 276 I N 1.004 121.536 120.570 -0.062 0.000 2.440 276 I HA 0.071 4.241 4.170 -0.000 0.000 0.294 276 I C 0.928 176.970 176.117 -0.125 0.000 0.995 276 I CA -0.468 60.785 61.300 -0.078 0.000 1.306 276 I CB 1.451 39.407 38.000 -0.072 0.000 1.407 276 I HN 0.219 nan 8.210 nan 0.000 0.501 277 S N 4.655 120.290 115.700 -0.108 0.000 2.416 277 S HA 0.325 4.795 4.470 -0.000 0.000 0.287 277 S C -0.018 174.514 174.600 -0.113 0.000 1.139 277 S CA -0.703 57.420 58.200 -0.128 0.000 1.058 277 S CB 0.068 63.243 63.200 -0.042 0.000 0.967 277 S HN 0.665 nan 8.310 nan 0.000 0.495 278 S N 4.093 119.683 115.700 -0.185 0.000 2.608 278 S HA 0.538 5.008 4.470 -0.000 0.000 0.291 278 S C -0.030 174.502 174.600 -0.112 0.000 1.146 278 S CA -0.766 57.329 58.200 -0.175 0.000 1.043 278 S CB 0.937 63.935 63.200 -0.337 0.000 1.037 278 S HN 0.642 nan 8.310 nan 0.000 0.520 279 T N 3.148 117.682 114.554 -0.034 0.000 2.902 279 T HA 0.216 4.566 4.350 -0.000 0.000 0.301 279 T C 0.913 175.668 174.700 0.092 0.000 1.012 279 T CA -0.502 61.597 62.100 -0.002 0.000 1.151 279 T CB 0.294 69.169 68.868 0.012 0.000 0.946 279 T HN 0.567 nan 8.240 nan 0.000 0.542 280 R N 1.560 122.087 120.500 0.045 0.000 2.194 280 R HA 0.205 4.545 4.340 -0.000 0.000 0.194 280 R C 0.499 176.957 176.300 0.263 0.000 0.985 280 R CA 0.492 56.709 56.100 0.196 0.000 1.104 280 R CB 0.363 30.773 30.300 0.184 0.000 1.092 280 R HN 0.864 nan 8.270 nan 0.000 0.555 281 W N 0.298 121.658 121.300 0.101 0.000 3.075 281 W HA 0.667 5.327 4.660 -0.000 0.000 0.334 281 W C -1.232 175.168 176.519 -0.199 0.000 1.243 281 W CA -1.032 56.271 57.345 -0.070 0.000 1.170 281 W CB 0.951 30.338 29.460 -0.121 0.000 1.452 281 W HN -0.291 nan 8.180 nan 0.000 0.572 282 R N 1.463 122.026 120.500 0.105 0.000 2.807 282 R HA 0.613 4.953 4.340 -0.000 0.000 0.276 282 R C -0.568 175.591 176.300 -0.234 0.000 0.979 282 R CA -0.655 55.453 56.100 0.014 0.000 0.928 282 R CB 2.450 32.714 30.300 -0.060 0.000 1.191 282 R HN 0.582 nan 8.270 nan 0.000 0.471 283 S N 0.107 115.743 115.700 -0.108 0.000 2.569 283 S HA 0.730 5.200 4.470 -0.000 0.000 0.280 283 S C -1.019 173.476 174.600 -0.175 0.000 1.111 283 S CA -0.692 57.335 58.200 -0.288 0.000 0.887 283 S CB 2.083 65.134 63.200 -0.249 0.000 1.095 283 S HN 0.222 nan 8.310 nan 0.000 0.476 284 V N 1.924 121.708 119.914 -0.217 0.000 2.612 284 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 284 V C -0.661 175.416 176.094 -0.028 0.000 1.059 284 V CA -0.649 61.591 62.300 -0.100 0.000 0.886 284 V CB 1.957 33.705 31.823 -0.125 0.000 1.007 284 V HN 0.965 nan 8.190 nan 0.000 0.426 285 S N 2.896 118.612 115.700 0.027 0.000 2.461 285 S HA 0.281 4.751 4.470 -0.000 0.000 0.322 285 S C -0.410 174.267 174.600 0.129 0.000 1.063 285 S CA -0.441 57.834 58.200 0.124 0.000 1.120 285 S CB 0.843 64.155 63.200 0.186 0.000 0.968 285 S HN 0.832 nan 8.310 nan 0.000 0.467 286 D N 2.606 123.116 120.400 0.183 0.000 2.342 286 D HA 0.064 4.704 4.640 -0.000 0.000 0.260 286 D C 0.702 177.068 176.300 0.109 0.000 1.278 286 D CA 0.192 54.277 54.000 0.141 0.000 0.910 286 D CB 0.649 41.566 40.800 0.195 0.000 1.079 286 D HN 0.515 nan 8.370 nan 0.000 0.496 287 Q N 2.670 122.517 119.800 0.078 0.000 2.425 287 Q HA -0.003 4.337 4.340 -0.000 0.000 0.204 287 Q C 1.562 177.582 176.000 0.034 0.000 0.933 287 Q CA 0.234 56.069 55.803 0.053 0.000 0.939 287 Q CB 0.679 29.437 28.738 0.035 0.000 1.044 287 Q HN 0.407 nan 8.270 nan 0.000 0.513 288 K N 0.793 121.217 120.400 0.039 0.000 2.044 288 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 288 K C 0.999 177.617 176.600 0.031 0.000 1.045 288 K CA 0.872 57.175 56.287 0.027 0.000 0.951 288 K CB 0.354 32.870 32.500 0.027 0.000 0.738 288 K HN 0.136 nan 8.250 nan 0.000 0.443 289 N N 1.428 120.154 118.700 0.044 0.000 2.270 289 N HA -0.009 4.731 4.740 -0.000 0.000 0.198 289 N C -0.741 174.801 175.510 0.054 0.000 1.117 289 N CA 0.231 53.308 53.050 0.045 0.000 0.845 289 N CB 0.723 39.236 38.487 0.044 0.000 0.980 289 N HN 0.074 nan 8.380 nan 0.000 0.486 290 K N 0.096 120.531 120.400 0.059 0.000 3.156 290 K HA -0.128 4.192 4.320 -0.000 0.000 0.266 290 K C -0.621 176.033 176.600 0.089 0.000 0.966 290 K CA 0.324 56.654 56.287 0.072 0.000 0.719 290 K CB -2.393 30.144 32.500 0.062 0.000 1.333 290 K HN 0.037 nan 8.250 nan 0.000 0.468 291 V N 0.452 120.414 119.914 0.080 0.000 2.667 291 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 291 V C -0.440 175.679 176.094 0.041 0.000 1.048 291 V CA -0.952 61.348 62.300 0.000 0.000 0.928 291 V CB 1.903 33.622 31.823 -0.173 0.000 1.004 291 V HN 0.281 nan 8.190 nan 0.000 0.444 292 Y N 4.252 124.465 120.300 -0.144 0.000 2.376 292 Y HA 0.615 5.165 4.550 -0.000 0.000 0.326 292 Y C -0.896 174.985 175.900 -0.031 0.000 0.970 292 Y CA -0.761 57.331 58.100 -0.013 0.000 1.248 292 Y CB 0.814 39.300 38.460 0.044 0.000 1.117 292 Y HN 0.590 nan 8.280 nan 0.000 0.476 293 Y N 5.344 125.542 120.300 -0.171 0.000 2.403 293 Y HA 0.572 5.122 4.550 -0.000 0.000 0.323 293 Y C -0.779 174.957 175.900 -0.273 0.000 1.226 293 Y CA -0.723 57.325 58.100 -0.085 0.000 1.235 293 Y CB 1.401 39.806 38.460 -0.093 0.000 1.248 293 Y HN 0.575 nan 8.280 nan 0.000 0.489 294 F N 1.432 121.190 119.950 -0.320 0.000 2.635 294 F HA 0.360 4.887 4.527 -0.000 0.000 0.314 294 F C -1.340 174.099 175.800 -0.603 0.000 1.119 294 F CA -0.615 57.064 58.000 -0.535 0.000 1.000 294 F CB 1.583 40.167 39.000 -0.693 0.000 1.278 294 F HN 0.637 nan 8.300 nan 0.000 0.446 295 E N 3.029 123.011 120.200 -0.364 0.000 2.383 295 E HA 0.681 5.031 4.350 -0.000 0.000 0.275 295 E C -1.896 174.756 176.600 0.088 0.000 0.918 295 E CA -1.014 55.359 56.400 -0.046 0.000 0.764 295 E CB 2.278 31.976 29.700 -0.005 0.000 1.252 295 E HN 0.378 nan 8.360 nan 0.000 0.449 296 S N 1.088 116.956 115.700 0.279 0.000 2.472 296 S HA 0.212 4.682 4.470 -0.000 0.000 0.303 296 S C 0.602 175.330 174.600 0.213 0.000 1.099 296 S CA -0.584 57.815 58.200 0.331 0.000 1.077 296 S CB 1.678 65.139 63.200 0.435 0.000 1.031 296 S HN 0.620 nan 8.310 nan 0.000 0.487 297 T N 3.127 117.803 114.554 0.204 0.000 2.897 297 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 297 T C 1.468 176.173 174.700 0.009 0.000 1.084 297 T CA 1.192 63.368 62.100 0.126 0.000 1.123 297 T CB -0.195 68.809 68.868 0.227 0.000 0.865 297 T HN 0.435 nan 8.240 nan 0.000 0.496 298 L N 0.686 121.935 121.223 0.042 0.000 2.354 298 L HA 0.121 4.461 4.340 -0.000 0.000 0.212 298 L C 1.193 178.069 176.870 0.011 0.000 1.091 298 L CA 0.476 55.285 54.840 -0.051 0.000 0.828 298 L CB -0.129 41.925 42.059 -0.008 0.000 0.973 298 L HN 0.306 nan 8.230 nan 0.000 0.461 299 T N -3.857 110.753 114.554 0.095 0.000 2.824 299 T HA 0.294 4.644 4.350 -0.000 0.000 0.280 299 T C -1.651 173.117 174.700 0.113 0.000 0.995 299 T CA -2.105 60.059 62.100 0.105 0.000 1.009 299 T CB 1.693 70.659 68.868 0.162 0.000 0.955 299 T HN -0.176 nan 8.240 nan 0.000 0.452 300 P HA -0.160 nan 4.420 nan 0.000 0.216 300 P C 0.004 177.370 177.300 0.109 0.000 1.157 300 P CA 1.331 64.474 63.100 0.072 0.000 0.880 300 P CB 0.038 31.768 31.700 0.051 0.000 0.791 301 N N -0.606 118.195 118.700 0.168 0.000 2.402 301 N HA 0.331 5.071 4.740 -0.000 0.000 0.294 301 N C -0.636 175.037 175.510 0.272 0.000 1.203 301 N CA -0.872 52.299 53.050 0.202 0.000 0.838 301 N CB 1.204 39.812 38.487 0.202 0.000 1.306 301 N HN -0.108 nan 8.380 nan 0.000 0.510 302 L N 1.602 122.978 121.223 0.254 0.000 2.290 302 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 302 L C -0.833 176.301 176.870 0.439 0.000 1.078 302 L CA -0.253 54.747 54.840 0.266 0.000 0.815 302 L CB -0.402 41.809 42.059 0.253 0.000 1.162 302 L HN 0.533 nan 8.230 nan 0.000 0.435 303 F N 2.888 123.050 119.950 0.353 0.000 2.631 303 F HA 0.944 5.471 4.527 -0.000 0.000 0.350 303 F C -0.872 175.146 175.800 0.364 0.000 1.080 303 F CA -1.246 56.850 58.000 0.161 0.000 1.026 303 F CB 0.739 39.733 39.000 -0.010 0.000 1.347 303 F HN 0.562 nan 8.300 nan 0.000 0.501 304 W N -0.547 120.890 121.300 0.228 0.000 2.959 304 W HA 0.760 5.420 4.660 -0.000 0.000 0.358 304 W C -2.857 173.666 176.519 0.007 0.000 1.228 304 W CA -1.605 55.721 57.345 -0.031 0.000 1.183 304 W CB 1.134 30.308 29.460 -0.477 0.000 1.467 304 W HN 0.599 nan 8.180 nan 0.000 0.578 305 L N 2.622 123.975 121.223 0.217 0.000 2.406 305 L HA 0.232 4.572 4.340 -0.000 0.000 0.270 305 L C -0.762 176.202 176.870 0.156 0.000 0.982 305 L CA -0.664 54.243 54.840 0.111 0.000 0.843 305 L CB 1.415 43.516 42.059 0.071 0.000 1.225 305 L HN 0.466 nan 8.230 nan 0.000 0.412 306 D N 3.257 123.755 120.400 0.162 0.000 2.336 306 D HA 0.143 4.782 4.640 -0.000 0.000 0.249 306 D C 0.639 177.000 176.300 0.101 0.000 1.213 306 D CA -0.208 53.875 54.000 0.137 0.000 0.870 306 D CB 1.566 42.463 40.800 0.162 0.000 1.076 306 D HN 0.304 nan 8.370 nan 0.000 0.483 307 L N 3.782 125.087 121.223 0.135 0.000 2.465 307 L HA 0.009 4.349 4.340 -0.000 0.000 0.224 307 L C 2.147 179.141 176.870 0.207 0.000 1.145 307 L CA 0.995 55.968 54.840 0.222 0.000 0.834 307 L CB -0.172 42.058 42.059 0.285 0.000 0.944 307 L HN 0.378 nan 8.230 nan 0.000 0.451 308 K N -0.420 120.055 120.400 0.126 0.000 2.365 308 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 308 K C 1.176 177.812 176.600 0.059 0.000 1.042 308 K CA 0.574 56.921 56.287 0.100 0.000 0.987 308 K CB 0.106 32.653 32.500 0.077 0.000 0.779 308 K HN 0.227 nan 8.250 nan 0.000 0.484 309 K N 0.628 121.049 120.400 0.034 0.000 2.446 309 K HA 0.227 4.547 4.320 -0.000 0.000 0.203 309 K C -0.137 176.418 176.600 -0.075 0.000 1.027 309 K CA 0.099 56.381 56.287 -0.009 0.000 1.166 309 K CB 0.409 32.907 32.500 -0.002 0.000 0.869 309 K HN 0.042 nan 8.250 nan 0.000 0.504 310 I N 0.784 121.280 120.570 -0.123 0.000 2.474 310 I HA 0.101 4.271 4.170 -0.000 0.000 0.294 310 I C -0.693 175.179 176.117 -0.408 0.000 1.005 310 I CA -1.043 60.054 61.300 -0.338 0.000 1.113 310 I CB 1.887 39.541 38.000 -0.577 0.000 1.289 310 I HN -0.078 nan 8.210 nan 0.000 0.436 311 D N 4.955 125.129 120.400 -0.377 0.000 2.339 311 D HA 0.216 4.856 4.640 -0.000 0.000 0.241 311 D C -0.085 176.025 176.300 -0.317 0.000 1.183 311 D CA 0.169 54.026 54.000 -0.237 0.000 0.859 311 D CB 0.539 41.261 40.800 -0.131 0.000 1.067 311 D HN 0.224 nan 8.370 nan 0.000 0.484 312 F N 1.207 121.170 119.950 0.022 0.000 2.664 312 F HA 0.109 4.636 4.527 -0.000 0.000 0.303 312 F C 1.265 177.086 175.800 0.035 0.000 1.092 312 F CA -0.406 57.616 58.000 0.037 0.000 1.305 312 F CB -0.157 38.873 39.000 0.051 0.000 1.054 312 F HN 0.184 nan 8.300 nan 0.000 0.565 313 S N 0.314 116.102 115.700 0.147 0.000 2.562 313 S HA 0.090 4.560 4.470 -0.000 0.000 0.281 313 S C -1.615 173.031 174.600 0.077 0.000 1.333 313 S CA -1.010 57.248 58.200 0.098 0.000 1.052 313 S CB 0.981 64.215 63.200 0.056 0.000 0.884 313 S HN -0.071 nan 8.310 nan 0.000 0.506 314 P HA -0.180 nan 4.420 nan 0.000 0.218 314 P C 0.671 177.991 177.300 0.033 0.000 1.152 314 P CA 1.671 64.796 63.100 0.043 0.000 0.857 314 P CB 0.001 31.714 31.700 0.021 0.000 0.787 315 K N -1.730 118.684 120.400 0.024 0.000 2.374 315 K HA 0.289 4.609 4.320 -0.000 0.000 0.196 315 K C 1.873 178.479 176.600 0.011 0.000 1.023 315 K CA 0.401 56.696 56.287 0.013 0.000 1.103 315 K CB -0.019 32.484 32.500 0.006 0.000 0.848 315 K HN 0.007 nan 8.250 nan 0.000 0.528 316 A N 2.081 124.910 122.820 0.014 0.000 1.978 316 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 316 A C 1.105 178.686 177.584 -0.005 0.000 1.170 316 A CA 1.303 53.336 52.037 -0.006 0.000 0.636 316 A CB -0.700 18.285 19.000 -0.024 0.000 0.810 316 A HN 0.411 nan 8.150 nan 0.000 0.448 317 G N -2.181 106.632 108.800 0.022 0.000 2.722 317 G HA2 0.036 3.996 3.960 -0.000 0.000 0.686 317 G HA3 0.036 3.996 3.960 -0.000 0.000 0.686 317 G C -0.404 174.526 174.900 0.049 0.000 1.282 317 G CA -0.484 44.635 45.100 0.032 0.000 0.817 317 G HN 0.932 nan 8.290 nan 0.000 0.605 318 V N 2.943 122.914 119.914 0.095 0.000 2.655 318 V HA 0.375 4.495 4.120 -0.000 0.000 0.300 318 V C 0.949 177.072 176.094 0.049 0.000 1.044 318 V CA 0.589 62.974 62.300 0.142 0.000 1.095 318 V CB 1.021 32.997 31.823 0.254 0.000 0.952 318 V HN 0.800 nan 8.190 nan 0.000 0.485 319 K N 4.141 124.528 120.400 -0.021 0.000 2.395 319 K HA 0.755 5.075 4.320 -0.000 0.000 0.245 319 K C -0.895 175.567 176.600 -0.229 0.000 1.017 319 K CA -1.089 55.130 56.287 -0.112 0.000 0.852 319 K CB 2.649 35.061 32.500 -0.147 0.000 1.311 319 K HN 0.619 nan 8.250 nan 0.000 0.452 320 K N 1.419 121.628 120.400 -0.318 0.000 2.542 320 K HA 0.332 4.652 4.320 -0.000 0.000 0.259 320 K C -1.709 174.622 176.600 -0.449 0.000 0.932 320 K CA -0.621 55.332 56.287 -0.557 0.000 0.820 320 K CB 1.484 33.576 32.500 -0.681 0.000 1.345 320 K HN 0.515 nan 8.250 nan 0.000 0.432 321 L N 3.208 124.125 121.223 -0.509 0.000 2.277 321 L HA 0.267 4.607 4.340 -0.000 0.000 0.284 321 L C -0.153 176.528 176.870 -0.315 0.000 1.028 321 L CA -0.638 53.927 54.840 -0.459 0.000 0.835 321 L CB 1.717 43.415 42.059 -0.602 0.000 1.215 321 L HN 0.721 nan 8.230 nan 0.000 0.425 322 S N 3.461 119.075 115.700 -0.142 0.000 2.510 322 S HA 0.324 4.794 4.470 -0.000 0.000 0.279 322 S C 0.789 175.433 174.600 0.074 0.000 1.284 322 S CA -0.301 57.874 58.200 -0.043 0.000 1.059 322 S CB 0.506 63.700 63.200 -0.011 0.000 0.901 322 S HN 0.591 nan 8.310 nan 0.000 0.491 323 L N 3.852 125.111 121.223 0.060 0.000 2.781 323 L HA 0.135 4.475 4.340 -0.000 0.000 0.245 323 L C 2.211 179.154 176.870 0.122 0.000 1.118 323 L CA 0.251 55.163 54.840 0.121 0.000 0.918 323 L CB -0.087 42.051 42.059 0.130 0.000 1.246 323 L HN 0.759 nan 8.230 nan 0.000 0.526 324 T N -3.476 111.143 114.554 0.108 0.000 3.118 324 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 324 T C 1.292 176.040 174.700 0.079 0.000 1.139 324 T CA 0.506 62.677 62.100 0.118 0.000 1.085 324 T CB -0.128 68.815 68.868 0.125 0.000 0.934 324 T HN 0.157 nan 8.240 nan 0.000 0.518 325 K N 0.654 121.083 120.400 0.047 0.000 2.440 325 K HA 0.473 4.793 4.320 -0.000 0.000 0.206 325 K C 1.361 177.958 176.600 -0.005 0.000 1.025 325 K CA 0.126 56.423 56.287 0.018 0.000 1.135 325 K CB 0.394 32.894 32.500 0.001 0.000 0.856 325 K HN 0.347 nan 8.250 nan 0.000 0.502 326 G N 1.470 110.276 108.800 0.011 0.000 2.184 326 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 326 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 326 G C -0.361 174.487 174.900 -0.087 0.000 0.975 326 G CA -0.025 45.070 45.100 -0.008 0.000 0.642 326 G HN 0.387 nan 8.290 nan 0.000 0.536 327 E N -0.325 119.780 120.200 -0.159 0.000 2.653 327 E HA 0.268 4.618 4.350 -0.000 0.000 0.264 327 E C 0.690 176.982 176.600 -0.514 0.000 0.949 327 E CA 0.782 56.935 56.400 -0.412 0.000 0.953 327 E CB 0.421 29.768 29.700 -0.588 0.000 0.925 327 E HN 0.459 nan 8.360 nan 0.000 0.475 328 I N 4.087 124.313 120.570 -0.573 0.000 2.405 328 I HA 0.193 4.363 4.170 -0.000 0.000 0.280 328 I C -0.713 175.086 176.117 -0.529 0.000 1.027 328 I CA -0.612 60.450 61.300 -0.396 0.000 1.161 328 I CB 0.219 38.109 38.000 -0.184 0.000 1.300 328 I HN 0.433 nan 8.210 nan 0.000 0.463 329 Y N 4.533 124.658 120.300 -0.291 0.000 2.480 329 Y HA 0.804 5.354 4.550 -0.000 0.000 0.323 329 Y C 0.528 176.331 175.900 -0.161 0.000 1.267 329 Y CA -0.842 57.005 58.100 -0.421 0.000 1.336 329 Y CB 1.274 39.100 38.460 -1.056 0.000 1.361 329 Y HN 0.522 nan 8.280 nan 0.000 0.518 330 A N -0.012 122.824 122.820 0.027 0.000 2.566 330 A HA 0.622 4.942 4.320 -0.000 0.000 0.297 330 A C 0.114 177.593 177.584 -0.174 0.000 1.059 330 A CA -0.275 51.780 52.037 0.030 0.000 0.691 330 A CB 0.630 19.641 19.000 0.018 0.000 1.282 330 A HN 1.477 nan 8.150 nan 0.000 0.401 331 G N 1.185 109.784 108.800 -0.336 0.000 2.594 331 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.297 331 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.297 331 G C 0.087 174.053 174.900 -1.556 0.000 1.273 331 G CA 0.760 45.242 45.100 -1.030 0.000 0.974 331 G HN 1.449 nan 8.290 nan 0.000 0.552 332 D N 1.434 121.171 120.400 -1.105 0.000 2.425 332 D HA 0.541 5.181 4.640 -0.000 0.000 0.247 332 D C 0.895 176.908 176.300 -0.478 0.000 1.147 332 D CA 0.854 54.360 54.000 -0.823 0.000 0.879 332 D CB 0.926 41.545 40.800 -0.302 0.000 1.179 332 D HN 1.065 nan 8.370 nan 0.000 0.456 333 A N 3.388 125.966 122.820 -0.404 0.000 2.545 333 A HA 0.161 4.481 4.320 -0.000 0.000 0.263 333 A C 1.963 179.368 177.584 -0.298 0.000 1.202 333 A CA -0.198 51.632 52.037 -0.345 0.000 0.959 333 A CB 0.143 18.873 19.000 -0.450 0.000 1.124 333 A HN 0.453 nan 8.150 nan 0.000 0.543 334 V N 1.397 121.175 119.914 -0.227 0.000 2.282 334 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 334 V C 2.474 178.464 176.094 -0.173 0.000 1.057 334 V CA 2.508 64.697 62.300 -0.186 0.000 1.032 334 V CB -0.634 31.108 31.823 -0.136 0.000 0.645 334 V HN 0.604 nan 8.190 nan 0.000 0.447 335 K N 0.292 120.602 120.400 -0.150 0.000 2.127 335 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 335 K C 1.506 178.032 176.600 -0.124 0.000 1.047 335 K CA 2.195 58.410 56.287 -0.120 0.000 0.927 335 K CB -0.537 31.902 32.500 -0.101 0.000 0.716 335 K HN 0.586 nan 8.250 nan 0.000 0.450 336 D N 0.535 120.839 120.400 -0.160 0.000 2.340 336 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 336 D C 0.159 176.346 176.300 -0.188 0.000 1.039 336 D CA 0.127 54.045 54.000 -0.136 0.000 0.866 336 D CB 0.044 40.788 40.800 -0.092 0.000 0.913 336 D HN 0.037 nan 8.370 nan 0.000 0.523 337 L N 1.426 122.518 121.223 -0.219 0.000 2.499 337 L HA 0.068 4.408 4.340 -0.000 0.000 0.273 337 L C 0.651 177.425 176.870 -0.160 0.000 1.195 337 L CA 0.534 55.240 54.840 -0.223 0.000 0.882 337 L CB 0.469 42.399 42.059 -0.215 0.000 1.133 337 L HN -0.078 nan 8.230 nan 0.000 0.483 338 K N 2.535 122.839 120.400 -0.160 0.000 2.156 338 K HA 0.309 4.629 4.320 -0.000 0.000 0.250 338 K C -0.819 175.718 176.600 -0.105 0.000 0.955 338 K CA -0.994 55.226 56.287 -0.112 0.000 0.855 338 K CB 1.539 33.983 32.500 -0.093 0.000 1.101 338 K HN 0.471 nan 8.250 nan 0.000 0.434 339 D N 0.868 121.226 120.400 -0.069 0.000 2.372 339 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 339 D C -0.524 175.762 176.300 -0.023 0.000 1.121 339 D CA 0.601 54.574 54.000 -0.045 0.000 0.898 339 D CB 1.570 42.352 40.800 -0.030 0.000 1.202 339 D HN 0.264 nan 8.370 nan 0.000 0.428 340 S N 0.437 116.143 115.700 0.010 0.000 2.548 340 S HA 0.225 4.695 4.470 -0.000 0.000 0.276 340 S C -1.135 173.512 174.600 0.079 0.000 1.129 340 S CA -0.898 57.336 58.200 0.055 0.000 0.931 340 S CB 1.201 64.463 63.200 0.104 0.000 1.068 340 S HN 0.285 nan 8.310 nan 0.000 0.480 341 Q N 2.582 122.423 119.800 0.069 0.000 3.027 341 Q HA 0.566 4.906 4.340 -0.000 0.000 0.260 341 Q C 0.105 176.145 176.000 0.066 0.000 1.379 341 Q CA -0.207 55.629 55.803 0.055 0.000 1.038 341 Q CB 0.471 29.229 28.738 0.034 0.000 1.578 341 Q HN 0.314 nan 8.270 nan 0.000 0.571 342 S N 0.000 115.757 115.700 0.095 0.000 2.498 342 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 342 S CA 0.000 58.250 58.200 0.083 0.000 1.107 342 S CB 0.000 63.297 63.200 0.161 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517