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 3pn8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKLPENFLWG GAVAAHQLEG GWQEGGKGIS VADVXTAGRH GVAREITAGV DATA SEQUENCE LEGKYYPNHE AIDFYHHYKE DVKLFAEXGF KCFRTSIAWT RIFPKGDEAE DATA SEQUENCE PNEAGLQFYD DLFDECLKYG IEPVVTLSHF ELPYHLVTEY GGFTNRKVID DATA SEQUENCE FFVHFAEVCF RRYKDKVKYW XTFNEINNQA NYQEDFAPFT NSGIVYKEGD DATA SEQUENCE DREAIXYQAA HYELVASARA VKIGHAINPN LNIGCXVAXC PIYPATCNPK DATA SEQUENCE DILXAQKAXQ KRYYFADVHV HGFYPEHIFK YWERKAIKVD FTERDKKDLF DATA SEQUENCE EGTVDYIGFS YYXSFVIDAH RENNPYYDYL ETEDLVKNPY VKASDWDWQI DATA SEQUENCE DPQGLRYALN WFTDXYHLPL FIVENGFGAI DQVEADGXVH DDYRIDYLGA DATA SEQUENCE HIKEXIKAVD EDGVELXGYT PWGCIDLVSA GTGEXRKRYG FIYVDKDDEG DATA SEQUENCE KGTLKRSPKL SFNWYKEVIA SNGDDI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.043 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 3 K N -0.126 120.239 120.400 -0.059 0.000 2.243 3 K HA 0.304 4.625 4.320 0.001 0.000 0.201 3 K C 0.252 176.783 176.600 -0.114 0.000 1.051 3 K CA 0.705 56.947 56.287 -0.076 0.000 0.970 3 K CB -0.271 32.182 32.500 -0.077 0.000 0.755 3 K HN 0.463 nan 8.250 nan 0.000 0.465 4 L N 1.628 122.759 121.223 -0.154 0.000 2.375 4 L HA 0.313 4.654 4.340 0.001 0.000 0.268 4 L C -2.316 174.486 176.870 -0.114 0.000 1.058 4 L CA -2.601 52.091 54.840 -0.247 0.000 0.803 4 L CB 0.783 42.509 42.059 -0.555 0.000 1.212 4 L HN -0.199 nan 8.230 nan 0.000 0.451 5 P HA -0.036 nan 4.420 nan 0.000 0.267 5 P C 0.324 177.652 177.300 0.047 0.000 1.200 5 P CA -0.015 63.090 63.100 0.009 0.000 0.772 5 P CB 0.562 32.287 31.700 0.041 0.000 0.855 6 E N 2.716 122.938 120.200 0.038 0.000 2.118 6 E HA -0.257 4.093 4.350 0.001 0.000 0.195 6 E C 0.797 177.447 176.600 0.084 0.000 0.992 6 E CA 1.304 57.737 56.400 0.055 0.000 0.804 6 E CB -0.106 29.614 29.700 0.033 0.000 0.741 6 E HN 0.435 nan 8.360 nan 0.000 0.458 7 N N 0.205 118.942 118.700 0.063 0.000 2.279 7 N HA -0.061 4.679 4.740 0.001 0.000 0.226 7 N C -0.259 175.257 175.510 0.010 0.000 1.126 7 N CA -0.353 52.724 53.050 0.045 0.000 0.846 7 N CB -0.644 37.851 38.487 0.012 0.000 1.050 7 N HN 0.014 nan 8.380 nan 0.000 0.502 8 F N 1.638 121.502 119.950 -0.143 0.000 2.623 8 F HA 0.037 4.564 4.527 0.001 0.000 0.383 8 F C 0.564 176.169 175.800 -0.326 0.000 1.077 8 F CA -0.136 57.676 58.000 -0.314 0.000 1.268 8 F CB 0.565 39.316 39.000 -0.414 0.000 1.053 8 F HN 0.031 nan 8.300 nan 0.000 0.571 9 L N 7.508 128.169 121.223 -0.937 0.000 2.399 9 L HA 0.068 4.408 4.340 0.001 0.000 0.257 9 L C -0.716 175.870 176.870 -0.473 0.000 1.236 9 L CA -0.314 54.169 54.840 -0.596 0.000 1.144 9 L CB -0.594 41.051 42.059 -0.691 0.000 1.379 9 L HN 0.600 nan 8.230 nan 0.000 0.414 10 W N 2.053 123.284 121.300 -0.115 0.000 2.216 10 W HA 0.458 5.119 4.660 0.001 0.000 0.326 10 W C 0.975 177.414 176.519 -0.134 0.000 1.319 10 W CA 0.241 57.593 57.345 0.013 0.000 1.213 10 W CB 0.968 30.439 29.460 0.019 0.000 1.171 10 W HN 0.440 nan 8.180 nan 0.000 0.557 11 G N 0.567 109.361 108.800 -0.009 0.000 2.694 11 G HA2 0.662 4.622 3.960 0.001 0.000 0.246 11 G HA3 0.662 4.622 3.960 0.001 0.000 0.246 11 G C -1.048 173.319 174.900 -0.888 0.000 1.205 11 G CA -0.179 44.579 45.100 -0.569 0.000 0.891 11 G HN 0.734 nan 8.290 nan 0.000 0.515 12 G N -1.505 106.868 108.800 -0.712 0.000 2.704 12 G HA2 0.808 4.769 3.960 0.001 0.000 0.293 12 G HA3 0.808 4.769 3.960 0.001 0.000 0.293 12 G C -1.236 173.539 174.900 -0.209 0.000 1.421 12 G CA 0.478 45.364 45.100 -0.358 0.000 0.870 12 G HN 1.683 nan 8.290 nan 0.000 0.492 13 A N -0.389 122.276 122.820 -0.259 0.000 2.435 13 A HA 0.992 5.312 4.320 0.001 0.000 0.304 13 A C -0.170 177.066 177.584 -0.580 0.000 1.064 13 A CA -0.170 51.677 52.037 -0.318 0.000 0.727 13 A CB 1.818 20.755 19.000 -0.106 0.000 1.284 13 A HN 2.289 nan 8.150 nan 0.000 0.415 14 V N -2.612 116.952 119.914 -0.583 0.000 3.112 14 V HA 1.026 5.146 4.120 0.001 0.000 0.310 14 V C -0.390 175.496 176.094 -0.347 0.000 1.364 14 V CA -0.451 61.365 62.300 -0.807 0.000 1.058 14 V CB 1.143 32.641 31.823 -0.543 0.000 1.079 14 V HN 2.341 nan 8.190 nan 0.000 0.463 15 A N -0.800 121.834 122.820 -0.310 0.000 2.422 15 A HA 0.938 5.258 4.320 0.001 0.000 0.302 15 A C 0.803 178.267 177.584 -0.201 0.000 1.041 15 A CA -0.098 51.730 52.037 -0.349 0.000 0.708 15 A CB 1.481 20.000 19.000 -0.802 0.000 1.257 15 A HN 2.368 nan 8.150 nan 0.000 0.414 16 A N 1.474 124.296 122.820 0.004 0.000 1.884 16 A HA -0.239 4.081 4.320 0.001 0.000 0.219 16 A C 1.827 179.515 177.584 0.173 0.000 1.197 16 A CA 2.317 54.467 52.037 0.188 0.000 0.637 16 A CB -1.227 17.977 19.000 0.341 0.000 0.827 16 A HN 1.332 nan 8.150 nan 0.000 0.450 17 H N -0.941 118.215 119.070 0.144 0.000 2.491 17 H HA -0.005 4.552 4.556 0.001 0.000 0.290 17 H C 1.528 176.945 175.328 0.148 0.000 1.050 17 H CA 1.443 57.590 56.048 0.165 0.000 1.309 17 H CB -0.412 29.463 29.762 0.187 0.000 1.392 17 H HN 0.676 nan 8.280 nan 0.000 0.554 18 Q N 0.694 120.250 119.800 -0.407 0.000 2.398 18 Q HA 0.144 4.485 4.340 0.001 0.000 0.204 18 Q C 2.252 178.209 176.000 -0.073 0.000 0.932 18 Q CA 0.952 56.618 55.803 -0.227 0.000 0.916 18 Q CB 0.509 29.109 28.738 -0.231 0.000 1.024 18 Q HN 0.629 nan 8.270 nan 0.000 0.504 19 L N -4.083 117.117 121.223 -0.039 0.000 2.854 19 L HA 0.344 4.685 4.340 0.001 0.000 0.249 19 L C 1.524 178.522 176.870 0.213 0.000 1.091 19 L CA 0.075 54.930 54.840 0.025 0.000 0.935 19 L CB 0.115 42.096 42.059 -0.129 0.000 1.367 19 L HN -0.135 nan 8.230 nan 0.000 0.524 20 E N 1.763 122.131 120.200 0.280 0.000 2.077 20 E HA 0.082 4.433 4.350 0.001 0.000 0.193 20 E C 1.409 178.203 176.600 0.323 0.000 0.989 20 E CA 1.047 57.704 56.400 0.429 0.000 0.800 20 E CB -0.214 29.724 29.700 0.396 0.000 0.746 20 E HN 0.650 nan 8.360 nan 0.000 0.452 21 G N 0.035 108.976 108.800 0.234 0.000 2.564 21 G HA2 -0.338 3.623 3.960 0.001 0.000 0.273 21 G HA3 -0.338 3.623 3.960 0.001 0.000 0.273 21 G C 0.701 175.663 174.900 0.103 0.000 1.242 21 G CA 0.013 45.237 45.100 0.206 0.000 0.951 21 G HN 0.885 nan 8.290 nan 0.000 0.564 22 G N -0.655 108.168 108.800 0.038 0.000 2.390 22 G HA2 -0.163 3.798 3.960 0.001 0.000 0.299 22 G HA3 -0.163 3.798 3.960 0.001 0.000 0.299 22 G C 1.080 175.824 174.900 -0.261 0.000 1.002 22 G CA 1.339 46.260 45.100 -0.298 0.000 0.979 22 G HN 2.167 nan 8.290 nan 0.000 0.513 23 W N -1.086 120.088 121.300 -0.211 0.000 2.525 23 W HA 0.007 4.667 4.660 0.001 0.000 0.259 23 W C 1.141 177.525 176.519 -0.225 0.000 1.253 23 W CA 1.261 58.489 57.345 -0.195 0.000 1.262 23 W CB -0.326 29.013 29.460 -0.201 0.000 1.122 23 W HN 0.538 nan 8.180 nan 0.000 0.607 24 Q N 0.289 119.538 119.800 -0.918 0.000 2.246 24 Q HA 0.022 4.362 4.340 0.001 0.000 0.222 24 Q C 0.015 175.712 176.000 -0.505 0.000 0.851 24 Q CA -0.170 55.108 55.803 -0.875 0.000 0.945 24 Q CB 0.533 28.629 28.738 -1.070 0.000 1.122 24 Q HN -0.008 nan 8.270 nan 0.000 0.508 25 E N 0.524 120.436 120.200 -0.479 0.000 2.414 25 E HA 0.116 4.466 4.350 0.001 0.000 0.263 25 E C 0.729 177.138 176.600 -0.318 0.000 1.000 25 E CA 1.276 57.419 56.400 -0.429 0.000 0.914 25 E CB 0.282 29.528 29.700 -0.757 0.000 0.948 25 E HN 0.367 nan 8.360 nan 0.000 0.444 26 G N 3.003 111.698 108.800 -0.175 0.000 2.203 26 G HA2 -0.215 3.745 3.960 0.001 0.000 0.263 26 G HA3 -0.215 3.745 3.960 0.001 0.000 0.263 26 G C 0.925 175.761 174.900 -0.106 0.000 1.012 26 G CA 0.699 45.743 45.100 -0.092 0.000 0.749 26 G HN 1.614 nan 8.290 nan 0.000 0.512 27 G N -0.998 107.713 108.800 -0.149 0.000 2.143 27 G HA2 -0.261 3.699 3.960 0.001 0.000 0.249 27 G HA3 -0.261 3.699 3.960 0.001 0.000 0.249 27 G C 0.374 175.187 174.900 -0.145 0.000 0.981 27 G CA 1.239 46.255 45.100 -0.140 0.000 0.665 27 G HN 1.445 nan 8.290 nan 0.000 0.528 28 K N 0.788 121.086 120.400 -0.169 0.000 2.485 28 K HA 0.414 4.735 4.320 0.001 0.000 0.277 28 K C 1.211 177.720 176.600 -0.152 0.000 0.990 28 K CA 0.460 56.667 56.287 -0.133 0.000 0.994 28 K CB -0.009 32.405 32.500 -0.144 0.000 0.906 28 K HN 0.368 nan 8.250 nan 0.000 0.488 29 G N 3.356 112.108 108.800 -0.080 0.000 2.502 29 G HA2 0.351 4.312 3.960 0.001 0.000 0.305 29 G HA3 0.351 4.312 3.960 0.001 0.000 0.305 29 G C -0.238 174.657 174.900 -0.008 0.000 1.190 29 G CA -0.971 44.088 45.100 -0.068 0.000 0.933 29 G HN 0.672 nan 8.290 nan 0.000 0.503 30 I N 1.307 121.901 120.570 0.040 0.000 2.533 30 I HA 0.154 4.324 4.170 0.001 0.000 0.284 30 I C 1.029 177.228 176.117 0.137 0.000 1.109 30 I CA 0.023 61.408 61.300 0.143 0.000 1.412 30 I CB 0.859 38.964 38.000 0.175 0.000 1.396 30 I HN 0.483 nan 8.210 nan 0.000 0.543 31 S N 5.046 120.823 115.700 0.127 0.000 2.718 31 S HA 0.335 4.805 4.470 0.001 0.000 0.300 31 S C 1.097 175.740 174.600 0.071 0.000 1.117 31 S CA -0.535 57.715 58.200 0.084 0.000 1.002 31 S CB 1.813 65.062 63.200 0.081 0.000 1.092 31 S HN 0.532 nan 8.310 nan 0.000 0.542 32 V N -1.136 118.800 119.914 0.037 0.000 2.568 32 V HA -0.005 4.116 4.120 0.001 0.000 0.253 32 V C 2.437 178.606 176.094 0.126 0.000 1.072 32 V CA 1.915 64.244 62.300 0.049 0.000 1.084 32 V CB -1.964 29.661 31.823 -0.331 0.000 0.676 32 V HN 0.998 nan 8.190 nan 0.000 0.469 33 A N 0.152 123.003 122.820 0.051 0.000 2.014 33 A HA -0.115 4.206 4.320 0.001 0.000 0.218 33 A C 1.822 179.461 177.584 0.092 0.000 1.163 33 A CA 1.452 53.546 52.037 0.095 0.000 0.652 33 A CB -0.597 18.457 19.000 0.090 0.000 0.808 33 A HN 0.567 nan 8.150 nan 0.000 0.449 34 D N -0.314 120.111 120.400 0.042 0.000 2.363 34 D HA 0.074 4.714 4.640 0.001 0.000 0.226 34 D C 0.898 177.013 176.300 -0.308 0.000 1.020 34 D CA 1.013 54.985 54.000 -0.048 0.000 0.892 34 D CB 0.123 40.933 40.800 0.015 0.000 0.900 34 D HN 0.434 nan 8.370 nan 0.000 0.531 38 A N 0.575 123.346 122.820 -0.081 0.000 2.498 38 A HA 0.724 5.045 4.320 0.001 0.000 0.239 38 A C 0.963 178.572 177.584 0.041 0.000 1.068 38 A CA 0.527 52.582 52.037 0.031 0.000 0.766 38 A CB -0.380 18.720 19.000 0.167 0.000 1.003 38 A HN 1.695 nan 8.150 nan 0.000 0.497 39 G N 0.692 109.527 108.800 0.058 0.000 3.257 39 G HA2 0.792 4.753 3.960 0.001 0.000 0.205 39 G HA3 0.792 4.753 3.960 0.001 0.000 0.205 39 G C -0.469 174.475 174.900 0.073 0.000 1.234 39 G CA -0.304 44.826 45.100 0.050 0.000 0.918 39 G HN 1.268 nan 8.290 nan 0.000 0.602 40 R N -1.683 118.863 120.500 0.077 0.000 2.741 40 R HA 0.286 4.626 4.340 0.001 0.000 0.276 40 R C -1.156 175.226 176.300 0.137 0.000 1.028 40 R CA -0.879 55.298 56.100 0.129 0.000 0.865 40 R CB 0.549 30.899 30.300 0.084 0.000 1.268 40 R HN 0.582 nan 8.270 nan 0.000 0.475 41 H N -0.016 119.104 119.070 0.085 0.000 3.217 41 H HA 0.026 4.582 4.556 0.001 0.000 0.272 41 H C 0.829 176.126 175.328 -0.053 0.000 0.929 41 H CA 2.912 58.959 56.048 -0.003 0.000 1.425 41 H CB 0.310 29.869 29.762 -0.337 0.000 1.505 41 H HN 0.890 nan 8.280 nan 0.000 0.542 42 G N 3.860 112.440 108.800 -0.367 0.000 2.397 42 G HA2 -0.274 3.687 3.960 0.001 0.000 0.211 42 G HA3 -0.274 3.687 3.960 0.001 0.000 0.211 42 G C -0.115 174.705 174.900 -0.134 0.000 1.077 42 G CA 0.039 44.969 45.100 -0.283 0.000 0.649 42 G HN 0.615 nan 8.290 nan 0.000 0.511 43 V N 2.780 122.648 119.914 -0.076 0.000 2.364 43 V HA 0.727 4.847 4.120 0.001 0.000 0.272 43 V C 0.961 177.044 176.094 -0.019 0.000 1.036 43 V CA -0.156 62.120 62.300 -0.041 0.000 0.880 43 V CB 0.893 32.702 31.823 -0.024 0.000 0.991 43 V HN 1.154 nan 8.190 nan 0.000 0.460 44 A N 6.558 129.367 122.820 -0.018 0.000 2.366 44 A HA 0.467 4.787 4.320 0.001 0.000 0.249 44 A C 0.609 178.205 177.584 0.021 0.000 1.084 44 A CA -0.414 51.625 52.037 0.004 0.000 0.794 44 A CB 0.262 19.267 19.000 0.007 0.000 1.034 44 A HN 0.774 nan 8.150 nan 0.000 0.491 45 R N 0.845 121.378 120.500 0.054 0.000 2.590 45 R HA 0.080 4.420 4.340 0.001 0.000 0.274 45 R C 0.010 176.321 176.300 0.018 0.000 1.061 45 R CA 0.003 56.136 56.100 0.055 0.000 1.081 45 R CB 0.528 30.902 30.300 0.125 0.000 0.984 45 R HN 0.845 nan 8.270 nan 0.000 0.448 46 E N 3.613 123.804 120.200 -0.016 0.000 2.152 46 E HA 0.114 4.464 4.350 0.001 0.000 0.285 46 E C -0.552 176.009 176.600 -0.065 0.000 1.043 46 E CA -0.378 55.996 56.400 -0.043 0.000 0.839 46 E CB 0.579 30.248 29.700 -0.052 0.000 1.069 46 E HN 0.413 nan 8.360 nan 0.000 0.399 47 I N 5.624 126.114 120.570 -0.133 0.000 2.281 47 I HA 0.091 4.261 4.170 0.001 0.000 0.293 47 I C 0.868 176.884 176.117 -0.168 0.000 1.085 47 I CA -0.240 60.904 61.300 -0.260 0.000 1.257 47 I CB 0.703 38.335 38.000 -0.613 0.000 1.430 47 I HN 0.539 nan 8.210 nan 0.000 0.489 48 T N 2.227 116.739 114.554 -0.071 0.000 2.892 48 T HA 0.580 4.931 4.350 0.001 0.000 0.280 48 T C 0.865 175.556 174.700 -0.016 0.000 1.004 48 T CA -0.314 61.781 62.100 -0.008 0.000 0.950 48 T CB 1.690 70.603 68.868 0.075 0.000 1.309 48 T HN 0.462 nan 8.240 nan 0.000 0.592 49 A N -1.029 121.808 122.820 0.029 0.000 2.379 49 A HA 0.704 5.024 4.320 0.001 0.000 0.236 49 A C 1.362 178.933 177.584 -0.021 0.000 1.272 49 A CA 0.667 52.748 52.037 0.073 0.000 0.886 49 A CB -1.338 17.733 19.000 0.120 0.000 0.962 49 A HN 1.881 nan 8.150 nan 0.000 0.504 50 G N -1.191 107.530 108.800 -0.131 0.000 2.433 50 G HA2 -0.153 3.808 3.960 0.001 0.000 0.211 50 G HA3 -0.153 3.808 3.960 0.001 0.000 0.211 50 G C -0.014 174.820 174.900 -0.110 0.000 1.214 50 G CA -0.221 44.754 45.100 -0.209 0.000 1.271 50 G HN 0.595 nan 8.290 nan 0.000 0.503 51 V N 2.243 122.162 119.914 0.008 0.000 2.070 51 V HA 0.376 4.496 4.120 0.001 0.000 0.239 51 V C 0.234 176.405 176.094 0.128 0.000 1.472 51 V CA 0.386 62.737 62.300 0.085 0.000 1.453 51 V CB -0.214 31.674 31.823 0.108 0.000 1.503 51 V HN 0.421 nan 8.190 nan 0.000 0.501 52 L N 3.165 124.507 121.223 0.199 0.000 2.261 52 L HA 0.338 4.678 4.340 0.001 0.000 0.289 52 L C 1.308 178.274 176.870 0.159 0.000 1.059 52 L CA 0.264 55.206 54.840 0.169 0.000 0.816 52 L CB 1.224 43.379 42.059 0.160 0.000 1.191 52 L HN 0.371 nan 8.230 nan 0.000 0.431 53 E N 2.673 122.937 120.200 0.106 0.000 2.035 53 E HA -0.190 4.160 4.350 0.001 0.000 0.204 53 E C 1.555 178.192 176.600 0.061 0.000 1.025 53 E CA 1.730 58.183 56.400 0.088 0.000 0.835 53 E CB -0.313 29.425 29.700 0.063 0.000 0.764 53 E HN 0.750 nan 8.360 nan 0.000 0.457 54 G N 0.790 109.606 108.800 0.028 0.000 3.530 54 G HA2 0.061 4.021 3.960 0.001 0.000 0.269 54 G HA3 0.061 4.021 3.960 0.001 0.000 0.269 54 G C -0.211 174.659 174.900 -0.050 0.000 1.314 54 G CA -0.318 44.780 45.100 -0.003 0.000 1.441 54 G HN -0.147 nan 8.290 nan 0.000 0.595 55 K N -0.004 120.338 120.400 -0.096 0.000 2.328 55 K HA 0.318 4.638 4.320 0.001 0.000 0.246 55 K C -1.760 174.611 176.600 -0.381 0.000 0.955 55 K CA -1.162 54.951 56.287 -0.289 0.000 0.817 55 K CB 2.327 34.541 32.500 -0.476 0.000 1.208 55 K HN 0.083 nan 8.250 nan 0.000 0.432 56 Y N 1.618 121.587 120.300 -0.551 0.000 2.335 56 Y HA 0.306 4.857 4.550 0.001 0.000 0.339 56 Y C -1.264 174.249 175.900 -0.644 0.000 0.987 56 Y CA -0.959 56.864 58.100 -0.460 0.000 1.140 56 Y CB 0.568 38.879 38.460 -0.248 0.000 1.173 56 Y HN 0.417 nan 8.280 nan 0.000 0.486 57 Y N 8.700 128.481 120.300 -0.864 0.000 2.721 57 Y HA 0.320 4.871 4.550 0.001 0.000 0.328 57 Y C -1.650 173.588 175.900 -1.103 0.000 1.003 57 Y CA -2.773 54.733 58.100 -0.990 0.000 1.275 57 Y CB 0.791 38.412 38.460 -1.398 0.000 1.097 57 Y HN 0.537 nan 8.280 nan 0.000 0.514 58 P HA -0.141 nan 4.420 nan 0.000 0.221 58 P C 0.210 177.377 177.300 -0.221 0.000 1.145 58 P CA 1.386 64.141 63.100 -0.573 0.000 0.795 58 P CB 0.457 31.999 31.700 -0.263 0.000 0.775 59 N N -1.340 117.268 118.700 -0.153 0.000 2.446 59 N HA -0.062 4.679 4.740 0.001 0.000 0.179 59 N C 1.705 177.257 175.510 0.070 0.000 1.054 59 N CA 0.311 53.374 53.050 0.023 0.000 0.905 59 N CB -0.680 37.884 38.487 0.129 0.000 0.973 59 N HN 0.409 nan 8.380 nan 0.000 0.448 60 H N 0.130 119.038 119.070 -0.271 0.000 2.353 60 H HA -0.024 4.532 4.556 0.001 0.000 0.300 60 H C 1.067 176.382 175.328 -0.023 0.000 1.090 60 H CA 0.854 56.634 56.048 -0.447 0.000 1.327 60 H CB 0.424 29.656 29.762 -0.883 0.000 1.383 60 H HN 0.252 nan 8.280 nan 0.000 0.508 61 E N -0.144 120.138 120.200 0.138 0.000 2.372 61 E HA 0.151 4.501 4.350 0.001 0.000 0.201 61 E C 1.579 178.269 176.600 0.150 0.000 0.938 61 E CA 0.594 57.098 56.400 0.173 0.000 0.944 61 E CB 0.420 30.217 29.700 0.162 0.000 0.937 61 E HN 0.367 nan 8.360 nan 0.000 0.495 62 A N 2.033 124.914 122.820 0.102 0.000 5.393 62 A HA -0.303 4.017 4.320 0.001 0.000 0.342 62 A C 1.304 178.939 177.584 0.086 0.000 1.698 62 A CA 2.343 54.431 52.037 0.086 0.000 0.727 62 A CB -1.711 17.349 19.000 0.100 0.000 1.446 62 A HN 0.408 nan 8.150 nan 0.000 0.408 63 I N -3.334 117.289 120.570 0.089 0.000 3.941 63 I HA 0.513 4.683 4.170 0.001 0.000 0.335 63 I C 0.460 176.627 176.117 0.083 0.000 1.402 63 I CA 1.233 62.561 61.300 0.046 0.000 1.112 63 I CB 0.377 38.375 38.000 -0.004 0.000 1.043 63 I HN 0.627 nan 8.210 nan 0.000 0.395 64 D N 1.041 121.568 120.400 0.211 0.000 2.772 64 D HA -0.317 4.324 4.640 0.001 0.000 0.233 64 D C 0.595 177.170 176.300 0.459 0.000 1.143 64 D CA 0.710 54.918 54.000 0.346 0.000 0.700 64 D CB -1.469 39.553 40.800 0.371 0.000 1.076 64 D HN 0.600 nan 8.370 nan 0.000 0.430 65 F N -0.034 120.073 119.950 0.263 0.000 2.269 65 F HA -0.138 4.390 4.527 0.001 0.000 0.301 65 F C 1.888 177.936 175.800 0.413 0.000 1.082 65 F CA 1.597 59.784 58.000 0.312 0.000 1.360 65 F CB -0.423 38.739 39.000 0.269 0.000 1.041 65 F HN 0.303 nan 8.300 nan 0.000 0.512 66 Y N 0.315 120.754 120.300 0.232 0.000 2.181 66 Y HA -0.353 4.197 4.550 0.001 0.000 0.284 66 Y C 2.081 177.961 175.900 -0.035 0.000 1.179 66 Y CA 2.629 60.714 58.100 -0.024 0.000 1.179 66 Y CB -0.571 37.723 38.460 -0.277 0.000 0.973 66 Y HN 0.244 nan 8.280 nan 0.000 0.519 67 H N -3.925 115.334 119.070 0.315 0.000 2.582 67 H HA 0.106 4.662 4.556 0.001 0.000 0.269 67 H C 1.194 176.499 175.328 -0.039 0.000 0.962 67 H CA 0.855 56.989 56.048 0.143 0.000 1.230 67 H CB 0.160 30.015 29.762 0.155 0.000 1.445 67 H HN 0.318 nan 8.280 nan 0.000 0.528 68 H N -0.557 118.552 119.070 0.065 0.000 2.539 68 H HA -0.018 4.539 4.556 0.001 0.000 0.267 68 H C 1.229 176.409 175.328 -0.246 0.000 0.982 68 H CA 0.435 56.454 56.048 -0.048 0.000 1.146 68 H CB 0.025 29.828 29.762 0.067 0.000 1.382 68 H HN 0.532 nan 8.280 nan 0.000 0.577 69 Y N 0.652 120.727 120.300 -0.375 0.000 2.207 69 Y HA -0.175 4.375 4.550 0.001 0.000 0.287 69 Y C 1.755 177.441 175.900 -0.356 0.000 1.156 69 Y CA 1.009 58.681 58.100 -0.714 0.000 1.182 69 Y CB -0.271 37.567 38.460 -1.036 0.000 0.979 69 Y HN -0.075 nan 8.280 nan 0.000 0.521 70 K N 0.120 119.993 120.400 -0.878 0.000 2.057 70 K HA -0.149 4.172 4.320 0.001 0.000 0.207 70 K C 1.906 178.333 176.600 -0.289 0.000 1.049 70 K CA 1.574 57.531 56.287 -0.551 0.000 0.931 70 K CB -0.127 32.030 32.500 -0.572 0.000 0.714 70 K HN 0.358 nan 8.250 nan 0.000 0.440 71 E N 0.983 121.028 120.200 -0.258 0.000 2.152 71 E HA -0.119 4.231 4.350 0.001 0.000 0.192 71 E C 1.592 178.057 176.600 -0.225 0.000 0.983 71 E CA 0.979 57.272 56.400 -0.179 0.000 0.818 71 E CB -0.114 29.521 29.700 -0.107 0.000 0.758 71 E HN 0.262 nan 8.360 nan 0.000 0.467 72 D N 0.287 120.544 120.400 -0.239 0.000 2.117 72 D HA -0.090 4.550 4.640 0.001 0.000 0.198 72 D C 2.100 177.798 176.300 -1.002 0.000 0.982 72 D CA 0.587 54.328 54.000 -0.432 0.000 0.828 72 D CB -0.167 40.570 40.800 -0.104 0.000 0.967 72 D HN -0.012 nan 8.370 nan 0.000 0.464 73 V N 1.079 120.583 119.914 -0.684 0.000 2.407 73 V HA -0.239 3.881 4.120 0.001 0.000 0.248 73 V C 2.433 178.121 176.094 -0.676 0.000 1.055 73 V CA 1.499 63.420 62.300 -0.631 0.000 1.049 73 V CB -0.408 31.336 31.823 -0.133 0.000 0.662 73 V HN 0.175 nan 8.190 nan 0.000 0.455 74 K N -0.078 119.988 120.400 -0.556 0.000 2.103 74 K HA -0.161 4.159 4.320 0.001 0.000 0.207 74 K C 2.058 178.392 176.600 -0.442 0.000 1.048 74 K CA 1.483 57.425 56.287 -0.574 0.000 0.930 74 K CB -0.185 32.162 32.500 -0.254 0.000 0.716 74 K HN 0.421 nan 8.250 nan 0.000 0.444 75 L N 0.029 121.022 121.223 -0.383 0.000 2.093 75 L HA -0.140 4.200 4.340 0.001 0.000 0.208 75 L C 2.172 178.921 176.870 -0.202 0.000 1.085 75 L CA 0.751 55.503 54.840 -0.147 0.000 0.755 75 L CB -0.449 41.586 42.059 -0.039 0.000 0.904 75 L HN 0.127 nan 8.230 nan 0.000 0.435 76 F N 0.446 120.094 119.950 -0.503 0.000 2.171 76 F HA -0.126 4.402 4.527 0.001 0.000 0.300 76 F C 2.641 177.975 175.800 -0.777 0.000 1.090 76 F CA 0.714 58.093 58.000 -1.036 0.000 1.293 76 F CB -1.402 36.987 39.000 -1.018 0.000 1.013 76 F HN 0.012 nan 8.300 nan 0.000 0.486 77 A N -0.453 122.132 122.820 -0.391 0.000 1.969 77 A HA -0.109 4.211 4.320 0.001 0.000 0.218 77 A C 1.351 178.827 177.584 -0.180 0.000 1.169 77 A CA 0.559 52.412 52.037 -0.308 0.000 0.635 77 A CB -0.706 17.876 19.000 -0.696 0.000 0.810 77 A HN 0.349 nan 8.150 nan 0.000 0.445 81 F N 1.440 121.392 119.950 0.003 0.000 2.629 81 F HA 0.218 4.745 4.527 0.001 0.000 0.377 81 F C 1.666 177.534 175.800 0.114 0.000 1.101 81 F CA -0.234 57.817 58.000 0.086 0.000 1.301 81 F CB 0.975 40.047 39.000 0.119 0.000 1.062 81 F HN -0.022 nan 8.300 nan 0.000 0.583 82 K N 2.107 122.677 120.400 0.284 0.000 2.323 82 K HA 0.109 4.430 4.320 0.001 0.000 0.197 82 K C 0.340 177.052 176.600 0.186 0.000 1.043 82 K CA 0.645 57.054 56.287 0.203 0.000 0.997 82 K CB -0.213 32.381 32.500 0.155 0.000 0.807 82 K HN 0.677 nan 8.250 nan 0.000 0.497 83 C N -1.996 117.418 119.300 0.191 0.000 3.291 83 C HA 0.787 5.247 4.460 0.001 0.000 0.316 83 C C -1.469 173.683 174.990 0.270 0.000 1.391 83 C CA -1.432 57.695 59.018 0.182 0.000 1.394 83 C CB 1.019 28.800 27.740 0.068 0.000 1.744 83 C HN 0.230 nan 8.230 nan 0.000 0.461 84 F N 1.721 121.705 119.950 0.057 0.000 2.617 84 F HA 0.650 5.177 4.527 0.001 0.000 0.325 84 F C -0.406 175.365 175.800 -0.049 0.000 1.179 84 F CA -0.655 57.367 58.000 0.036 0.000 0.965 84 F CB 1.088 40.200 39.000 0.186 0.000 1.232 84 F HN 1.014 nan 8.300 nan 0.000 0.461 85 R N 4.702 124.815 120.500 -0.644 0.000 2.265 85 R HA 0.677 5.017 4.340 0.001 0.000 0.319 85 R C -1.086 174.709 176.300 -0.840 0.000 1.006 85 R CA 0.076 55.797 56.100 -0.631 0.000 0.880 85 R CB 1.478 31.509 30.300 -0.448 0.000 1.077 85 R HN 0.886 nan 8.270 nan 0.000 0.454 86 T N 1.041 115.240 114.554 -0.593 0.000 2.731 86 T HA 0.380 4.730 4.350 0.001 0.000 0.300 86 T C -1.284 173.319 174.700 -0.162 0.000 1.283 86 T CA -0.533 61.327 62.100 -0.399 0.000 1.005 86 T CB 1.263 69.901 68.868 -0.385 0.000 1.420 86 T HN 0.681 nan 8.240 nan 0.000 0.503 87 S N 0.732 116.402 115.700 -0.051 0.000 2.578 87 S HA 0.720 5.190 4.470 0.001 0.000 0.301 87 S C -0.424 174.170 174.600 -0.011 0.000 1.091 87 S CA -0.825 57.388 58.200 0.021 0.000 1.032 87 S CB 0.693 63.970 63.200 0.129 0.000 1.064 87 S HN 0.669 nan 8.310 nan 0.000 0.508 88 I N 2.424 122.935 120.570 -0.097 0.000 2.337 88 I HA 0.286 4.457 4.170 0.001 0.000 0.291 88 I C 0.826 177.005 176.117 0.104 0.000 1.046 88 I CA -0.445 60.637 61.300 -0.364 0.000 1.324 88 I CB 0.777 38.608 38.000 -0.282 0.000 1.409 88 I HN 0.911 nan 8.210 nan 0.000 0.494 89 A N 7.886 130.858 122.820 0.253 0.000 2.505 89 A HA -0.107 4.214 4.320 0.001 0.000 0.271 89 A C 0.948 178.720 177.584 0.314 0.000 1.112 89 A CA -0.121 52.133 52.037 0.362 0.000 0.781 89 A CB -0.191 19.063 19.000 0.423 0.000 1.059 89 A HN 0.963 nan 8.150 nan 0.000 0.508 90 W N 3.419 124.678 121.300 -0.069 0.000 2.304 90 W HA -0.267 4.394 4.660 0.001 0.000 0.315 90 W C 2.200 178.578 176.519 -0.234 0.000 1.233 90 W CA 2.886 59.890 57.345 -0.567 0.000 1.261 90 W CB -0.996 28.133 29.460 -0.550 0.000 1.150 90 W HN 0.802 nan 8.180 nan 0.000 0.494 91 T N -1.552 113.116 114.554 0.190 0.000 3.051 91 T HA -0.089 4.262 4.350 0.001 0.000 0.269 91 T C 1.875 176.643 174.700 0.112 0.000 1.127 91 T CA 1.068 63.229 62.100 0.102 0.000 1.107 91 T CB -0.383 68.517 68.868 0.053 0.000 0.898 91 T HN 0.191 nan 8.240 nan 0.000 0.517 92 R N -0.038 120.573 120.500 0.185 0.000 2.193 92 R HA 0.178 4.519 4.340 0.001 0.000 0.213 92 R C 1.675 178.063 176.300 0.147 0.000 1.055 92 R CA 0.608 56.812 56.100 0.174 0.000 0.995 92 R CB -0.051 30.433 30.300 0.306 0.000 0.893 92 R HN 0.396 nan 8.270 nan 0.000 0.459 93 I N -1.026 119.651 120.570 0.178 0.000 2.810 93 I HA 0.040 4.211 4.170 0.001 0.000 0.262 93 I C 0.290 176.213 176.117 -0.324 0.000 1.131 93 I CA 0.874 62.191 61.300 0.028 0.000 1.453 93 I CB -0.142 38.043 38.000 0.309 0.000 1.161 93 I HN -0.115 nan 8.210 nan 0.000 0.444 94 F N 1.612 121.630 119.950 0.114 0.000 2.691 94 F HA 0.376 4.903 4.527 0.001 0.000 0.371 94 F C -1.812 173.979 175.800 -0.016 0.000 1.159 94 F CA -1.658 56.379 58.000 0.062 0.000 1.174 94 F CB 1.044 40.124 39.000 0.134 0.000 1.419 94 F HN -0.186 nan 8.300 nan 0.000 0.514 95 P HA -0.160 nan 4.420 nan 0.000 0.215 95 P C 1.107 178.372 177.300 -0.058 0.000 1.153 95 P CA 1.818 64.906 63.100 -0.019 0.000 0.853 95 P CB 0.322 31.984 31.700 -0.063 0.000 0.788 96 K N -2.854 117.491 120.400 -0.091 0.000 2.242 96 K HA 0.229 4.549 4.320 0.001 0.000 0.200 96 K C 1.565 178.116 176.600 -0.082 0.000 1.050 96 K CA 0.945 57.125 56.287 -0.177 0.000 0.981 96 K CB -0.106 32.088 32.500 -0.509 0.000 0.795 96 K HN 0.158 nan 8.250 nan 0.000 0.477 97 G N 2.110 110.862 108.800 -0.080 0.000 2.284 97 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 97 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 97 G C 0.334 174.945 174.900 -0.483 0.000 1.009 97 G CA 0.376 45.346 45.100 -0.218 0.000 0.625 97 G HN 0.429 nan 8.290 nan 0.000 0.501 98 D N 1.272 121.375 120.400 -0.496 0.000 2.424 98 D HA 0.381 5.021 4.640 0.001 0.000 0.220 98 D C 0.431 176.684 176.300 -0.079 0.000 1.150 98 D CA -0.095 53.505 54.000 -0.667 0.000 0.831 98 D CB 0.005 40.383 40.800 -0.705 0.000 0.981 98 D HN 0.432 nan 8.370 nan 0.000 0.500 99 E N 0.196 120.469 120.200 0.122 0.000 2.398 99 E HA 0.429 4.779 4.350 0.001 0.000 0.263 99 E C 1.154 177.978 176.600 0.373 0.000 1.046 99 E CA 0.141 56.684 56.400 0.239 0.000 0.908 99 E CB 1.062 30.918 29.700 0.259 0.000 0.963 99 E HN 0.174 nan 8.360 nan 0.000 0.431 100 A N 3.029 126.016 122.820 0.278 0.000 1.968 100 A HA -0.066 4.254 4.320 0.001 0.000 0.217 100 A C 0.471 178.313 177.584 0.430 0.000 1.169 100 A CA 1.043 53.260 52.037 0.299 0.000 0.638 100 A CB 0.081 19.181 19.000 0.167 0.000 0.812 100 A HN 0.435 nan 8.150 nan 0.000 0.446 101 E N -0.478 119.910 120.200 0.312 0.000 2.256 101 E HA 0.484 4.835 4.350 0.001 0.000 0.267 101 E C -2.880 173.705 176.600 -0.026 0.000 0.892 101 E CA -2.394 54.122 56.400 0.193 0.000 0.775 101 E CB 1.220 30.970 29.700 0.084 0.000 1.207 101 E HN 0.066 nan 8.360 nan 0.000 0.420 102 P HA 0.115 nan 4.420 nan 0.000 0.276 102 P C -0.241 176.840 177.300 -0.365 0.000 1.244 102 P CA -0.520 62.178 63.100 -0.669 0.000 0.801 102 P CB 0.584 32.040 31.700 -0.405 0.000 1.006 103 N N 1.646 120.125 118.700 -0.368 0.000 2.406 103 N HA -0.016 4.724 4.740 0.001 0.000 0.251 103 N C 0.925 176.383 175.510 -0.087 0.000 1.069 103 N CA 0.045 52.991 53.050 -0.173 0.000 0.947 103 N CB 0.707 39.111 38.487 -0.137 0.000 1.111 103 N HN 0.341 nan 8.380 nan 0.000 0.497 104 E N 4.510 124.676 120.200 -0.057 0.000 2.077 104 E HA -0.112 4.239 4.350 0.001 0.000 0.193 104 E C 1.572 178.180 176.600 0.013 0.000 0.989 104 E CA 1.746 58.134 56.400 -0.020 0.000 0.800 104 E CB -0.188 29.502 29.700 -0.017 0.000 0.746 104 E HN 0.684 nan 8.360 nan 0.000 0.452 105 A N 0.257 123.081 122.820 0.007 0.000 1.908 105 A HA -0.092 4.228 4.320 0.001 0.000 0.218 105 A C 2.480 180.103 177.584 0.065 0.000 1.181 105 A CA 1.963 54.017 52.037 0.027 0.000 0.627 105 A CB -1.418 17.587 19.000 0.008 0.000 0.818 105 A HN 0.431 nan 8.150 nan 0.000 0.445 106 G N -0.278 108.566 108.800 0.074 0.000 2.421 106 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 106 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 106 G C 1.561 176.622 174.900 0.268 0.000 1.171 106 G CA 0.993 46.191 45.100 0.163 0.000 0.775 106 G HN 0.431 nan 8.290 nan 0.000 0.543 107 L N -0.099 121.255 121.223 0.217 0.000 2.042 107 L HA -0.139 4.201 4.340 0.001 0.000 0.210 107 L C 2.955 179.966 176.870 0.237 0.000 1.076 107 L CA 1.463 56.470 54.840 0.278 0.000 0.749 107 L CB -0.342 41.783 42.059 0.109 0.000 0.893 107 L HN 0.252 nan 8.230 nan 0.000 0.432 108 Q N -0.059 119.813 119.800 0.119 0.000 2.124 108 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 108 Q C 2.003 177.990 176.000 -0.022 0.000 0.977 108 Q CA 1.732 57.569 55.803 0.058 0.000 0.850 108 Q CB -0.427 28.333 28.738 0.037 0.000 0.901 108 Q HN 0.421 nan 8.270 nan 0.000 0.429 109 F N -0.395 119.428 119.950 -0.212 0.000 2.095 109 F HA -0.240 4.288 4.527 0.001 0.000 0.298 109 F C 1.405 176.810 175.800 -0.658 0.000 1.104 109 F CA 1.691 59.400 58.000 -0.485 0.000 1.232 109 F CB -0.509 38.124 39.000 -0.612 0.000 0.987 109 F HN 0.183 nan 8.300 nan 0.000 0.475 110 Y N 0.029 120.047 120.300 -0.470 0.000 2.373 110 Y HA -0.158 4.392 4.550 0.001 0.000 0.293 110 Y C 2.424 177.753 175.900 -0.951 0.000 1.129 110 Y CA 0.947 58.443 58.100 -1.007 0.000 1.226 110 Y CB -0.578 37.350 38.460 -0.885 0.000 1.000 110 Y HN 0.037 nan 8.280 nan 0.000 0.549 111 D N 0.457 120.777 120.400 -0.133 0.000 2.104 111 D HA -0.181 4.459 4.640 0.001 0.000 0.194 111 D C 1.491 177.710 176.300 -0.134 0.000 0.994 111 D CA 1.612 55.643 54.000 0.051 0.000 0.830 111 D CB -0.224 40.656 40.800 0.133 0.000 0.959 111 D HN 0.357 nan 8.370 nan 0.000 0.452 112 D N 0.045 120.266 120.400 -0.299 0.000 2.097 112 D HA -0.116 4.524 4.640 0.001 0.000 0.197 112 D C 2.137 178.199 176.300 -0.396 0.000 0.984 112 D CA 0.255 54.084 54.000 -0.286 0.000 0.826 112 D CB -0.382 40.234 40.800 -0.308 0.000 0.973 112 D HN 0.135 nan 8.370 nan 0.000 0.460 113 L N 0.213 120.918 121.223 -0.863 0.000 1.994 113 L HA -0.140 4.201 4.340 0.001 0.000 0.208 113 L C 1.997 178.789 176.870 -0.130 0.000 1.071 113 L CA 1.596 55.992 54.840 -0.741 0.000 0.745 113 L CB -0.771 40.683 42.059 -1.008 0.000 0.892 113 L HN -0.118 nan 8.230 nan 0.000 0.431 114 F N 0.210 120.083 119.950 -0.128 0.000 2.134 114 F HA -0.150 4.378 4.527 0.001 0.000 0.299 114 F C 2.402 178.218 175.800 0.026 0.000 1.097 114 F CA 1.037 59.018 58.000 -0.030 0.000 1.264 114 F CB -1.448 37.496 39.000 -0.093 0.000 1.001 114 F HN 0.183 nan 8.300 nan 0.000 0.479 115 D N 0.121 120.630 120.400 0.181 0.000 2.104 115 D HA -0.193 4.447 4.640 0.001 0.000 0.194 115 D C 2.182 178.553 176.300 0.119 0.000 0.994 115 D CA 1.420 55.494 54.000 0.124 0.000 0.830 115 D CB -0.386 40.459 40.800 0.074 0.000 0.959 115 D HN 0.211 nan 8.370 nan 0.000 0.452 116 E N -0.051 120.232 120.200 0.138 0.000 2.085 116 E HA -0.141 4.209 4.350 0.001 0.000 0.194 116 E C 2.086 178.848 176.600 0.269 0.000 0.994 116 E CA 0.932 57.444 56.400 0.186 0.000 0.801 116 E CB -0.311 29.559 29.700 0.284 0.000 0.743 116 E HN 0.245 nan 8.360 nan 0.000 0.453 117 C N -0.233 119.243 119.300 0.293 0.000 2.432 117 C HA -0.074 4.386 4.460 0.001 0.000 0.277 117 C C 2.597 177.759 174.990 0.287 0.000 1.249 117 C CA 0.657 59.879 59.018 0.340 0.000 1.725 117 C CB -1.102 26.860 27.740 0.370 0.000 2.028 117 C HN 0.440 nan 8.230 nan 0.000 0.477 118 L N 0.502 121.848 121.223 0.204 0.000 2.131 118 L HA -0.155 4.185 4.340 0.001 0.000 0.210 118 L C 2.579 179.499 176.870 0.082 0.000 1.092 118 L CA 1.320 56.244 54.840 0.140 0.000 0.759 118 L CB -0.613 41.513 42.059 0.112 0.000 0.903 118 L HN 0.391 nan 8.230 nan 0.000 0.435 119 K N -0.290 120.124 120.400 0.022 0.000 2.089 119 K HA -0.225 4.096 4.320 0.001 0.000 0.210 119 K C 1.394 177.870 176.600 -0.206 0.000 1.048 119 K CA 1.818 58.011 56.287 -0.156 0.000 0.926 119 K CB -0.205 32.089 32.500 -0.343 0.000 0.714 119 K HN 0.292 nan 8.250 nan 0.000 0.448 120 Y N -0.591 119.746 120.300 0.061 0.000 2.493 120 Y HA 0.193 4.743 4.550 0.001 0.000 0.275 120 Y C 1.199 177.145 175.900 0.077 0.000 1.183 120 Y CA 0.198 58.333 58.100 0.059 0.000 1.258 120 Y CB 0.805 39.299 38.460 0.057 0.000 1.108 120 Y HN 0.218 nan 8.280 nan 0.000 0.521 121 G N 1.059 109.972 108.800 0.189 0.000 2.160 121 G HA2 -0.306 3.654 3.960 0.001 0.000 0.251 121 G HA3 -0.306 3.654 3.960 0.001 0.000 0.251 121 G C -0.022 174.992 174.900 0.190 0.000 1.008 121 G CA 0.045 45.240 45.100 0.158 0.000 0.724 121 G HN 0.364 nan 8.290 nan 0.000 0.514 122 I N 1.100 121.813 120.570 0.238 0.000 2.325 122 I HA 0.260 4.431 4.170 0.001 0.000 0.291 122 I C 0.180 176.436 176.117 0.230 0.000 1.019 122 I CA -0.697 60.762 61.300 0.265 0.000 1.302 122 I CB 1.014 39.214 38.000 0.334 0.000 1.401 122 I HN -0.027 nan 8.210 nan 0.000 0.485 123 E N 8.146 128.466 120.200 0.200 0.000 2.223 123 E HA 0.261 4.612 4.350 0.001 0.000 0.282 123 E C -2.301 174.377 176.600 0.130 0.000 1.046 123 E CA -1.818 54.678 56.400 0.160 0.000 0.857 123 E CB 0.814 30.644 29.700 0.216 0.000 1.055 123 E HN 0.240 nan 8.360 nan 0.000 0.409 124 P HA 0.032 nan 4.420 nan 0.000 0.271 124 P C -0.639 176.534 177.300 -0.212 0.000 1.216 124 P CA -0.085 62.921 63.100 -0.156 0.000 0.776 124 P CB 0.660 32.008 31.700 -0.587 0.000 0.881 125 V N 4.470 124.233 119.914 -0.251 0.000 2.407 125 V HA 0.278 4.398 4.120 0.001 0.000 0.291 125 V C -0.078 175.786 176.094 -0.383 0.000 1.018 125 V CA -0.575 61.565 62.300 -0.266 0.000 0.842 125 V CB 2.031 33.695 31.823 -0.264 0.000 0.996 125 V HN 0.204 nan 8.190 nan 0.000 0.426 126 V N 3.872 123.503 119.914 -0.473 0.000 2.448 126 V HA 0.468 4.589 4.120 0.001 0.000 0.295 126 V C 0.260 176.239 176.094 -0.192 0.000 1.025 126 V CA -0.327 61.709 62.300 -0.439 0.000 0.859 126 V CB 2.235 33.571 31.823 -0.811 0.000 0.988 126 V HN 0.905 nan 8.190 nan 0.000 0.431 127 T N 6.215 120.708 114.554 -0.101 0.000 2.744 127 T HA 0.436 4.786 4.350 0.001 0.000 0.291 127 T C 1.218 175.936 174.700 0.030 0.000 0.957 127 T CA -0.347 61.745 62.100 -0.013 0.000 1.002 127 T CB 1.412 70.302 68.868 0.035 0.000 0.919 127 T HN 0.396 nan 8.240 nan 0.000 0.468 128 L N 1.860 123.096 121.223 0.022 0.000 2.005 128 L HA 0.050 4.390 4.340 0.001 0.000 0.207 128 L C 1.555 178.560 176.870 0.225 0.000 1.072 128 L CA 0.927 55.776 54.840 0.015 0.000 0.744 128 L CB -0.023 41.918 42.059 -0.196 0.000 0.895 128 L HN 0.518 nan 8.230 nan 0.000 0.433 129 S N -1.492 114.289 115.700 0.134 0.000 2.552 129 S HA 0.304 4.774 4.470 0.001 0.000 0.314 129 S C -0.896 173.808 174.600 0.174 0.000 1.099 129 S CA -0.484 57.864 58.200 0.247 0.000 1.070 129 S CB 0.368 63.695 63.200 0.211 0.000 0.998 129 S HN 0.335 nan 8.310 nan 0.000 0.474 130 H N 4.621 123.760 119.070 0.115 0.000 2.488 130 H HA 0.332 4.888 4.556 0.001 0.000 0.237 130 H C -0.753 174.570 175.328 -0.009 0.000 1.395 130 H CA -0.827 55.165 56.048 -0.094 0.000 1.491 130 H CB -0.299 29.442 29.762 -0.035 0.000 1.567 130 H HN 0.701 nan 8.280 nan 0.000 0.508 131 F N 1.817 121.902 119.950 0.225 0.000 3.090 131 F HA -0.283 4.245 4.527 0.001 0.000 0.282 131 F C 0.497 176.141 175.800 -0.261 0.000 0.923 131 F CA 1.414 59.405 58.000 -0.014 0.000 0.977 131 F CB -1.987 37.032 39.000 0.033 0.000 0.954 131 F HN 0.786 nan 8.300 nan 0.000 0.695 132 E N -1.382 118.872 120.200 0.090 0.000 3.293 132 E HA 0.310 4.660 4.350 0.001 0.000 0.174 132 E C 0.008 176.652 176.600 0.075 0.000 0.958 132 E CA -0.698 55.715 56.400 0.022 0.000 1.352 132 E CB -0.101 29.655 29.700 0.094 0.000 1.066 132 E HN 0.232 nan 8.360 nan 0.000 0.448 133 L N 2.326 123.563 121.223 0.024 0.000 2.529 133 L HA 0.165 4.506 4.340 0.001 0.000 0.287 133 L C -2.439 174.250 176.870 -0.300 0.000 1.241 133 L CA -1.010 53.696 54.840 -0.224 0.000 0.857 133 L CB 0.136 42.071 42.059 -0.207 0.000 1.113 133 L HN -0.055 nan 8.230 nan 0.000 0.504 134 P HA -0.052 nan 4.420 nan 0.000 0.267 134 P C -0.343 176.876 177.300 -0.135 0.000 1.209 134 P CA 0.310 63.233 63.100 -0.295 0.000 0.763 134 P CB 0.146 31.592 31.700 -0.424 0.000 0.816 135 Y N 4.097 124.333 120.300 -0.107 0.000 2.315 135 Y HA -0.277 4.274 4.550 0.001 0.000 0.288 135 Y C 2.303 178.194 175.900 -0.015 0.000 1.154 135 Y CA 1.781 59.852 58.100 -0.049 0.000 1.229 135 Y CB -0.669 37.805 38.460 0.023 0.000 0.980 135 Y HN 0.536 nan 8.280 nan 0.000 0.540 136 H N -0.017 118.975 119.070 -0.131 0.000 2.353 136 H HA -0.158 4.399 4.556 0.001 0.000 0.300 136 H C 2.050 177.289 175.328 -0.148 0.000 1.090 136 H CA 1.965 57.914 56.048 -0.165 0.000 1.327 136 H CB -0.221 29.486 29.762 -0.093 0.000 1.383 136 H HN 0.408 nan 8.280 nan 0.000 0.508 137 L N 0.406 121.527 121.223 -0.171 0.000 2.191 137 L HA -0.158 4.182 4.340 0.001 0.000 0.212 137 L C 2.755 179.543 176.870 -0.136 0.000 1.103 137 L CA 0.634 55.400 54.840 -0.123 0.000 0.769 137 L CB -0.261 41.631 42.059 -0.279 0.000 0.908 137 L HN 0.153 nan 8.230 nan 0.000 0.438 138 V N -0.237 119.523 119.914 -0.257 0.000 2.255 138 V HA -0.250 3.871 4.120 0.001 0.000 0.243 138 V C 2.736 178.656 176.094 -0.291 0.000 1.038 138 V CA 2.365 64.513 62.300 -0.254 0.000 1.008 138 V CB -0.879 30.773 31.823 -0.284 0.000 0.645 138 V HN 0.639 nan 8.190 nan 0.000 0.449 139 T N -1.584 112.683 114.554 -0.479 0.000 2.904 139 T HA -0.192 4.159 4.350 0.001 0.000 0.267 139 T C 1.712 176.210 174.700 -0.337 0.000 1.059 139 T CA 1.777 63.640 62.100 -0.394 0.000 1.137 139 T CB -0.142 68.456 68.868 -0.451 0.000 0.879 139 T HN 0.439 nan 8.240 nan 0.000 0.467 140 E N 0.016 119.940 120.200 -0.460 0.000 2.102 140 E HA 0.098 4.449 4.350 0.001 0.000 0.190 140 E C 1.148 177.386 176.600 -0.603 0.000 0.971 140 E CA 0.739 56.773 56.400 -0.610 0.000 0.821 140 E CB -0.051 29.046 29.700 -1.006 0.000 0.777 140 E HN 0.760 nan 8.360 nan 0.000 0.460 141 Y N -1.999 118.174 120.300 -0.211 0.000 2.430 141 Y HA 0.365 4.915 4.550 0.001 0.000 0.254 141 Y C 1.230 177.078 175.900 -0.087 0.000 1.088 141 Y CA 0.175 58.211 58.100 -0.107 0.000 1.267 141 Y CB 1.640 40.075 38.460 -0.043 0.000 1.204 141 Y HN 0.138 nan 8.280 nan 0.000 0.515 142 G N 0.301 109.109 108.800 0.013 0.000 2.132 142 G HA2 0.014 3.975 3.960 0.001 0.000 0.228 142 G HA3 0.014 3.975 3.960 0.001 0.000 0.228 142 G C 0.886 175.792 174.900 0.010 0.000 1.000 142 G CA 0.049 45.151 45.100 0.003 0.000 0.693 142 G HN 0.986 nan 8.290 nan 0.000 0.515 143 G N -0.627 108.160 108.800 -0.021 0.000 2.574 143 G HA2 -0.131 3.829 3.960 0.001 0.000 0.282 143 G HA3 -0.131 3.829 3.960 0.001 0.000 0.282 143 G C 0.586 175.474 174.900 -0.020 0.000 1.257 143 G CA 0.526 45.593 45.100 -0.054 0.000 0.956 143 G HN 1.061 nan 8.290 nan 0.000 0.560 144 F N 2.284 122.267 119.950 0.055 0.000 2.802 144 F HA 0.177 4.705 4.527 0.001 0.000 0.302 144 F C 2.810 178.739 175.800 0.215 0.000 1.211 144 F CA 1.655 59.732 58.000 0.127 0.000 1.431 144 F CB -0.085 38.974 39.000 0.098 0.000 1.114 144 F HN 0.584 nan 8.300 nan 0.000 0.567 145 T N -3.404 111.317 114.554 0.278 0.000 3.148 145 T HA -0.014 4.337 4.350 0.001 0.000 0.253 145 T C 0.707 175.617 174.700 0.349 0.000 1.134 145 T CA 0.006 62.265 62.100 0.265 0.000 1.051 145 T CB -0.334 68.610 68.868 0.127 0.000 0.959 145 T HN 0.027 nan 8.240 nan 0.000 0.525 146 N N 1.235 120.082 118.700 0.246 0.000 2.417 146 N HA 0.300 5.040 4.740 0.001 0.000 0.274 146 N C 0.832 176.205 175.510 -0.229 0.000 0.987 146 N CA -0.715 52.384 53.050 0.081 0.000 0.912 146 N CB 1.671 40.193 38.487 0.057 0.000 1.177 146 N HN 0.202 nan 8.380 nan 0.000 0.490 147 R N 2.931 123.132 120.500 -0.499 0.000 2.139 147 R HA -0.092 4.249 4.340 0.001 0.000 0.243 147 R C 1.152 177.132 176.300 -0.532 0.000 1.145 147 R CA 1.282 56.825 56.100 -0.929 0.000 0.976 147 R CB 0.202 30.127 30.300 -0.624 0.000 0.866 147 R HN 0.450 nan 8.270 nan 0.000 0.449 148 K N 0.186 120.343 120.400 -0.405 0.000 2.152 148 K HA -0.095 4.225 4.320 0.001 0.000 0.206 148 K C 1.848 177.925 176.600 -0.872 0.000 1.048 148 K CA 1.130 57.090 56.287 -0.544 0.000 0.933 148 K CB -0.062 32.176 32.500 -0.436 0.000 0.721 148 K HN 0.144 nan 8.250 nan 0.000 0.447 149 V N 1.645 121.167 119.914 -0.654 0.000 2.759 149 V HA -0.201 3.920 4.120 0.001 0.000 0.256 149 V C 2.172 178.046 176.094 -0.367 0.000 1.080 149 V CA 1.052 62.999 62.300 -0.588 0.000 1.101 149 V CB -0.401 31.045 31.823 -0.629 0.000 0.698 149 V HN 0.236 nan 8.190 nan 0.000 0.477 150 I N 0.370 120.808 120.570 -0.219 0.000 2.151 150 I HA -0.285 3.885 4.170 0.001 0.000 0.243 150 I C 2.286 178.453 176.117 0.084 0.000 1.080 150 I CA 1.860 63.230 61.300 0.116 0.000 1.339 150 I CB -0.552 37.460 38.000 0.020 0.000 1.039 150 I HN 0.317 nan 8.210 nan 0.000 0.409 151 D N 0.776 121.071 120.400 -0.175 0.000 2.123 151 D HA -0.183 4.457 4.640 0.001 0.000 0.196 151 D C 2.041 178.334 176.300 -0.011 0.000 0.992 151 D CA 1.427 55.330 54.000 -0.162 0.000 0.833 151 D CB -0.369 40.224 40.800 -0.345 0.000 0.954 151 D HN 0.212 nan 8.370 nan 0.000 0.455 152 F N -0.034 119.932 119.950 0.028 0.000 2.134 152 F HA -0.059 4.468 4.527 0.001 0.000 0.299 152 F C 2.203 178.136 175.800 0.221 0.000 1.097 152 F CA 0.149 58.189 58.000 0.067 0.000 1.264 152 F CB -1.241 37.757 39.000 -0.003 0.000 1.001 152 F HN -0.045 nan 8.300 nan 0.000 0.479 153 F N 0.403 120.593 119.950 0.400 0.000 2.146 153 F HA -0.143 4.384 4.527 0.001 0.000 0.298 153 F C 2.216 178.052 175.800 0.060 0.000 1.096 153 F CA 1.181 59.313 58.000 0.220 0.000 1.275 153 F CB -0.588 38.707 39.000 0.492 0.000 1.008 153 F HN -0.222 nan 8.300 nan 0.000 0.480 154 V N -0.029 119.974 119.914 0.149 0.000 2.427 154 V HA -0.306 3.815 4.120 0.001 0.000 0.248 154 V C 2.379 178.440 176.094 -0.054 0.000 1.051 154 V CA 2.196 64.501 62.300 0.007 0.000 1.048 154 V CB -1.016 30.883 31.823 0.128 0.000 0.666 154 V HN 0.456 nan 8.190 nan 0.000 0.456 155 H N 0.078 119.083 119.070 -0.108 0.000 2.290 155 H HA -0.234 4.322 4.556 0.001 0.000 0.298 155 H C 2.014 177.242 175.328 -0.167 0.000 1.087 155 H CA 2.314 58.291 56.048 -0.119 0.000 1.291 155 H CB -0.591 29.086 29.762 -0.141 0.000 1.369 155 H HN 0.409 nan 8.280 nan 0.000 0.492 156 F N 0.947 120.600 119.950 -0.495 0.000 2.126 156 F HA -0.136 4.392 4.527 0.001 0.000 0.299 156 F C 2.434 177.906 175.800 -0.546 0.000 1.096 156 F CA 1.882 59.570 58.000 -0.521 0.000 1.255 156 F CB -0.999 37.500 39.000 -0.836 0.000 0.997 156 F HN 0.233 nan 8.300 nan 0.000 0.479 157 A N 0.149 122.324 122.820 -1.074 0.000 1.873 157 A HA -0.210 4.110 4.320 0.001 0.000 0.215 157 A C 2.317 179.377 177.584 -0.873 0.000 1.186 157 A CA 1.619 52.891 52.037 -1.275 0.000 0.616 157 A CB -1.128 17.198 19.000 -1.124 0.000 0.823 157 A HN 0.590 nan 8.150 nan 0.000 0.442 158 E N -0.056 119.937 120.200 -0.346 0.000 2.085 158 E HA -0.155 4.195 4.350 0.001 0.000 0.194 158 E C 1.884 178.417 176.600 -0.112 0.000 0.994 158 E CA 1.587 57.944 56.400 -0.072 0.000 0.801 158 E CB -0.159 29.560 29.700 0.032 0.000 0.743 158 E HN 0.306 nan 8.360 nan 0.000 0.453 159 V N 0.609 120.445 119.914 -0.130 0.000 2.332 159 V HA -0.345 3.775 4.120 0.001 0.000 0.248 159 V C 2.554 178.543 176.094 -0.175 0.000 1.055 159 V CA 1.769 64.018 62.300 -0.085 0.000 1.038 159 V CB -0.473 31.359 31.823 0.016 0.000 0.651 159 V HN 0.542 nan 8.190 nan 0.000 0.450 160 C N -0.752 118.356 119.300 -0.320 0.000 2.453 160 C HA -0.100 4.360 4.460 0.001 0.000 0.277 160 C C 2.494 177.411 174.990 -0.121 0.000 1.262 160 C CA 0.502 59.407 59.018 -0.188 0.000 1.718 160 C CB -1.213 26.310 27.740 -0.361 0.000 2.031 160 C HN 0.524 nan 8.230 nan 0.000 0.480 161 F N 1.519 121.230 119.950 -0.398 0.000 2.091 161 F HA -0.157 4.371 4.527 0.001 0.000 0.299 161 F C 2.603 178.272 175.800 -0.217 0.000 1.103 161 F CA 1.498 59.189 58.000 -0.516 0.000 1.228 161 F CB -0.965 37.682 39.000 -0.588 0.000 0.984 161 F HN 0.217 nan 8.300 nan 0.000 0.477 162 R N -0.393 120.108 120.500 0.002 0.000 2.073 162 R HA -0.164 4.176 4.340 0.001 0.000 0.234 162 R C 2.317 178.573 176.300 -0.073 0.000 1.134 162 R CA 1.539 57.623 56.100 -0.026 0.000 0.952 162 R CB -0.468 29.813 30.300 -0.032 0.000 0.850 162 R HN 0.087 nan 8.270 nan 0.000 0.433 163 R N 0.240 120.614 120.500 -0.210 0.000 2.096 163 R HA -0.134 4.207 4.340 0.001 0.000 0.235 163 R C 0.689 176.758 176.300 -0.385 0.000 1.127 163 R CA 1.564 57.408 56.100 -0.426 0.000 0.968 163 R CB -0.082 29.736 30.300 -0.804 0.000 0.861 163 R HN 0.254 nan 8.270 nan 0.000 0.440 164 Y N 0.481 120.927 120.300 0.243 0.000 2.681 164 Y HA 0.234 4.785 4.550 0.001 0.000 0.267 164 Y C 1.034 177.121 175.900 0.313 0.000 1.166 164 Y CA -0.459 57.829 58.100 0.312 0.000 1.209 164 Y CB -0.036 38.680 38.460 0.426 0.000 1.161 164 Y HN 0.114 nan 8.280 nan 0.000 0.534 165 K N -0.559 120.011 120.400 0.285 0.000 2.281 165 K HA -0.140 4.180 4.320 0.001 0.000 0.203 165 K C -0.047 176.656 176.600 0.171 0.000 1.046 165 K CA 2.010 58.423 56.287 0.210 0.000 0.938 165 K CB 0.039 32.587 32.500 0.081 0.000 0.737 165 K HN 0.126 nan 8.250 nan 0.000 0.458 166 D N 0.281 120.776 120.400 0.158 0.000 2.431 166 D HA 0.105 4.746 4.640 0.001 0.000 0.213 166 D C 0.696 177.064 176.300 0.114 0.000 1.130 166 D CA 0.165 54.231 54.000 0.110 0.000 0.834 166 D CB 0.807 41.655 40.800 0.080 0.000 0.985 166 D HN 0.304 nan 8.370 nan 0.000 0.504 167 K N -0.265 120.230 120.400 0.158 0.000 2.436 167 K HA 0.192 4.512 4.320 0.001 0.000 0.198 167 K C 0.226 176.790 176.600 -0.060 0.000 1.174 167 K CA 0.267 56.616 56.287 0.102 0.000 0.951 167 K CB 2.113 34.748 32.500 0.225 0.000 1.040 167 K HN -0.162 nan 8.250 nan 0.000 0.536 168 V N 2.543 122.420 119.914 -0.061 0.000 2.378 168 V HA 0.202 4.322 4.120 0.001 0.000 0.288 168 V C 0.309 176.337 176.094 -0.111 0.000 1.016 168 V CA -0.549 61.550 62.300 -0.335 0.000 0.840 168 V CB 1.585 32.882 31.823 -0.876 0.000 0.994 168 V HN 0.133 nan 8.190 nan 0.000 0.431 169 K N 2.954 123.178 120.400 -0.293 0.000 2.323 169 K HA 0.188 4.508 4.320 0.001 0.000 0.197 169 K C -0.643 175.680 176.600 -0.463 0.000 1.043 169 K CA 0.779 56.811 56.287 -0.424 0.000 0.997 169 K CB 0.318 32.301 32.500 -0.862 0.000 0.807 169 K HN 0.592 nan 8.250 nan 0.000 0.497 170 Y N -0.438 119.818 120.300 -0.073 0.000 2.326 170 Y HA 0.283 4.834 4.550 0.001 0.000 0.331 170 Y C -0.577 175.239 175.900 -0.139 0.000 0.962 170 Y CA -1.315 56.809 58.100 0.041 0.000 1.167 170 Y CB 0.785 39.253 38.460 0.014 0.000 1.148 170 Y HN -0.065 nan 8.280 nan 0.000 0.463 174 F N 3.144 123.065 119.950 -0.047 0.000 2.403 174 F HA 0.668 5.196 4.527 0.001 0.000 0.355 174 F C 0.287 175.992 175.800 -0.159 0.000 1.119 174 F CA -1.032 56.910 58.000 -0.096 0.000 1.007 174 F CB 1.313 40.223 39.000 -0.150 0.000 1.194 174 F HN 0.298 nan 8.300 nan 0.000 0.443 175 N N 2.898 121.522 118.700 -0.126 0.000 2.357 175 N HA -0.064 4.676 4.740 0.001 0.000 0.257 175 N C -0.001 175.369 175.510 -0.234 0.000 1.250 175 N CA 0.621 53.444 53.050 -0.379 0.000 0.862 175 N CB 0.187 38.049 38.487 -1.042 0.000 1.066 175 N HN 0.667 nan 8.380 nan 0.000 0.468 176 E N 1.663 121.760 120.200 -0.171 0.000 2.149 176 E HA -0.301 4.049 4.350 0.001 0.000 0.191 176 E C 0.794 177.359 176.600 -0.059 0.000 1.384 176 E CA 0.165 56.535 56.400 -0.049 0.000 0.698 176 E CB -1.175 28.566 29.700 0.068 0.000 1.086 176 E HN 0.636 nan 8.360 nan 0.000 0.338 177 I N 1.288 121.784 120.570 -0.124 0.000 2.423 177 I HA -0.291 3.880 4.170 0.001 0.000 0.254 177 I C 1.978 177.711 176.117 -0.640 0.000 1.151 177 I CA 1.890 63.053 61.300 -0.230 0.000 1.421 177 I CB -0.018 37.911 38.000 -0.118 0.000 1.079 177 I HN 0.353 nan 8.210 nan 0.000 0.431 178 N N 0.135 118.327 118.700 -0.847 0.000 2.461 178 N HA -0.132 4.608 4.740 0.001 0.000 0.188 178 N C 1.091 176.295 175.510 -0.510 0.000 1.134 178 N CA 0.392 52.644 53.050 -1.330 0.000 0.878 178 N CB -0.874 37.015 38.487 -0.997 0.000 0.972 178 N HN 0.298 nan 8.380 nan 0.000 0.456 179 N N 1.929 120.492 118.700 -0.229 0.000 2.137 179 N HA -0.221 4.519 4.740 0.001 0.000 0.190 179 N C 1.579 177.088 175.510 -0.001 0.000 1.017 179 N CA 1.427 54.455 53.050 -0.038 0.000 0.859 179 N CB -0.325 38.209 38.487 0.079 0.000 1.002 179 N HN 0.706 nan 8.380 nan 0.000 0.428 180 Q N -0.488 119.299 119.800 -0.021 0.000 2.541 180 Q HA 0.160 4.500 4.340 0.001 0.000 0.215 180 Q C 1.628 177.733 176.000 0.175 0.000 0.977 180 Q CA 0.920 56.776 55.803 0.089 0.000 0.934 180 Q CB -0.128 28.667 28.738 0.094 0.000 0.988 180 Q HN 0.252 nan 8.270 nan 0.000 0.521 181 A N 2.306 125.229 122.820 0.173 0.000 2.032 181 A HA -0.195 4.126 4.320 0.001 0.000 0.221 181 A C 1.337 179.035 177.584 0.189 0.000 1.165 181 A CA 1.282 53.489 52.037 0.285 0.000 0.645 181 A CB -0.487 18.694 19.000 0.302 0.000 0.807 181 A HN 0.436 nan 8.150 nan 0.000 0.453 182 N N 0.124 118.871 118.700 0.078 0.000 2.555 182 N HA 0.193 4.933 4.740 0.001 0.000 0.244 182 N C 0.150 175.658 175.510 -0.002 0.000 1.114 182 N CA -0.459 52.549 53.050 -0.069 0.000 0.963 182 N CB -0.048 38.404 38.487 -0.057 0.000 1.276 182 N HN 0.510 nan 8.380 nan 0.000 0.510 183 Y N 1.202 121.520 120.300 0.030 0.000 2.482 183 Y HA 0.277 4.827 4.550 0.001 0.000 0.270 183 Y C 1.405 177.312 175.900 0.012 0.000 1.152 183 Y CA -0.122 58.016 58.100 0.062 0.000 1.292 183 Y CB -0.055 38.436 38.460 0.053 0.000 1.070 183 Y HN 0.291 nan 8.280 nan 0.000 0.528 184 Q N 1.357 120.948 119.800 -0.350 0.000 2.167 184 Q HA -0.021 4.319 4.340 0.001 0.000 0.202 184 Q C 0.122 176.072 176.000 -0.082 0.000 0.970 184 Q CA 1.385 57.040 55.803 -0.246 0.000 0.855 184 Q CB 0.078 28.613 28.738 -0.338 0.000 0.911 184 Q HN 0.617 nan 8.270 nan 0.000 0.438 185 E N -0.114 120.069 120.200 -0.029 0.000 2.232 185 E HA 0.082 4.432 4.350 0.001 0.000 0.265 185 E C -0.103 176.586 176.600 0.149 0.000 1.001 185 E CA -0.487 55.939 56.400 0.044 0.000 0.870 185 E CB 1.000 30.720 29.700 0.034 0.000 1.175 185 E HN 0.010 nan 8.360 nan 0.000 0.407 186 D N 0.729 121.230 120.400 0.169 0.000 2.234 186 D HA -0.096 4.545 4.640 0.001 0.000 0.205 186 D C 1.355 177.789 176.300 0.222 0.000 0.962 186 D CA 0.586 54.719 54.000 0.223 0.000 0.855 186 D CB -0.048 40.836 40.800 0.140 0.000 0.951 186 D HN 0.362 nan 8.370 nan 0.000 0.500 187 F N 2.094 122.085 119.950 0.069 0.000 2.043 187 F HA -0.268 4.259 4.527 0.001 0.000 0.297 187 F C 2.241 178.061 175.800 0.034 0.000 1.121 187 F CA 2.088 60.114 58.000 0.043 0.000 1.199 187 F CB -0.213 38.782 39.000 -0.008 0.000 0.968 187 F HN -0.035 nan 8.300 nan 0.000 0.478 188 A N 0.174 123.107 122.820 0.188 0.000 1.873 188 A HA -0.045 4.275 4.320 0.001 0.000 0.215 188 A C -0.223 177.361 177.584 -0.000 0.000 1.186 188 A CA 1.581 53.640 52.037 0.038 0.000 0.616 188 A CB -2.136 16.947 19.000 0.138 0.000 0.823 188 A HN 0.366 nan 8.150 nan 0.000 0.442 189 P HA -0.157 nan 4.420 nan 0.000 0.216 189 P C 1.345 178.666 177.300 0.035 0.000 1.150 189 P CA 1.024 64.183 63.100 0.098 0.000 0.837 189 P CB -0.102 31.729 31.700 0.217 0.000 0.786 190 F N 0.473 120.354 119.950 -0.115 0.000 2.187 190 F HA -0.127 4.401 4.527 0.001 0.000 0.295 190 F C 2.157 177.862 175.800 -0.158 0.000 1.091 190 F CA 1.985 59.906 58.000 -0.132 0.000 1.308 190 F CB -0.971 37.953 39.000 -0.127 0.000 1.030 190 F HN -0.072 nan 8.300 nan 0.000 0.487 191 T N -2.661 111.719 114.554 -0.291 0.000 2.896 191 T HA -0.071 4.279 4.350 0.001 0.000 0.263 191 T C 1.710 176.369 174.700 -0.067 0.000 1.050 191 T CA 1.515 63.386 62.100 -0.382 0.000 1.140 191 T CB -0.886 67.417 68.868 -0.942 0.000 0.877 191 T HN 0.337 nan 8.240 nan 0.000 0.457 192 N N 0.753 119.431 118.700 -0.037 0.000 2.216 192 N HA 0.046 4.786 4.740 0.001 0.000 0.183 192 N C 1.174 176.738 175.510 0.090 0.000 1.017 192 N CA 1.166 54.284 53.050 0.113 0.000 0.861 192 N CB 0.139 38.653 38.487 0.045 0.000 0.986 192 N HN 0.324 nan 8.380 nan 0.000 0.428 193 S N -1.831 113.888 115.700 0.032 0.000 2.744 193 S HA 0.241 4.712 4.470 0.001 0.000 0.265 193 S C 0.658 175.305 174.600 0.078 0.000 1.065 193 S CA 0.112 58.374 58.200 0.104 0.000 1.191 193 S CB 1.659 64.895 63.200 0.061 0.000 1.150 193 S HN 0.436 nan 8.310 nan 0.000 0.646 194 G N 2.398 111.118 108.800 -0.132 0.000 2.246 194 G HA2 -0.252 3.709 3.960 0.001 0.000 0.273 194 G HA3 -0.252 3.709 3.960 0.001 0.000 0.273 194 G C -0.144 174.683 174.900 -0.121 0.000 1.055 194 G CA 0.022 44.963 45.100 -0.264 0.000 0.851 194 G HN 0.527 nan 8.290 nan 0.000 0.500 195 I N 0.468 120.987 120.570 -0.085 0.000 2.325 195 I HA 0.419 4.590 4.170 0.001 0.000 0.291 195 I C 0.784 176.871 176.117 -0.049 0.000 1.019 195 I CA -0.968 60.250 61.300 -0.136 0.000 1.302 195 I CB 1.644 39.455 38.000 -0.315 0.000 1.401 195 I HN 0.157 nan 8.210 nan 0.000 0.485 196 V N 4.227 124.116 119.914 -0.042 0.000 2.334 196 V HA 0.433 4.554 4.120 0.001 0.000 0.281 196 V C -0.713 175.350 176.094 -0.051 0.000 1.016 196 V CA -0.740 61.576 62.300 0.026 0.000 0.832 196 V CB 0.496 32.396 31.823 0.128 0.000 0.999 196 V HN 0.401 nan 8.190 nan 0.000 0.439 197 Y N 3.587 123.944 120.300 0.096 0.000 2.309 197 Y HA 0.549 5.100 4.550 0.001 0.000 0.327 197 Y C 0.888 176.818 175.900 0.051 0.000 1.172 197 Y CA -0.186 57.956 58.100 0.071 0.000 1.280 197 Y CB 1.089 39.591 38.460 0.070 0.000 1.234 197 Y HN 0.652 nan 8.280 nan 0.000 0.512 198 K N 1.024 121.558 120.400 0.224 0.000 2.168 198 K HA 0.278 4.598 4.320 0.001 0.000 0.239 198 K C -0.568 176.098 176.600 0.110 0.000 0.999 198 K CA -1.175 55.190 56.287 0.130 0.000 0.900 198 K CB 1.120 33.674 32.500 0.091 0.000 1.111 198 K HN 0.576 nan 8.250 nan 0.000 0.452 199 E N 0.217 120.458 120.200 0.069 0.000 2.376 199 E HA 0.038 4.389 4.350 0.001 0.000 0.266 199 E C 0.397 177.019 176.600 0.038 0.000 1.009 199 E CA 0.821 57.248 56.400 0.044 0.000 0.902 199 E CB 0.165 29.884 29.700 0.031 0.000 0.972 199 E HN 0.751 nan 8.360 nan 0.000 0.439 200 G N 3.986 112.800 108.800 0.024 0.000 2.175 200 G HA2 -0.224 3.737 3.960 0.001 0.000 0.244 200 G HA3 -0.224 3.737 3.960 0.001 0.000 0.244 200 G C -0.146 174.767 174.900 0.022 0.000 0.982 200 G CA 0.105 45.216 45.100 0.017 0.000 0.641 200 G HN 0.648 nan 8.290 nan 0.000 0.527 201 D N 1.034 121.459 120.400 0.042 0.000 2.443 201 D HA 0.354 4.994 4.640 0.001 0.000 0.239 201 D C 0.231 176.537 176.300 0.010 0.000 1.136 201 D CA 0.020 54.060 54.000 0.067 0.000 0.879 201 D CB 0.808 41.722 40.800 0.191 0.000 1.195 201 D HN 0.158 nan 8.370 nan 0.000 0.443 202 D N 1.926 122.337 120.400 0.019 0.000 2.470 202 D HA 0.026 4.666 4.640 0.001 0.000 0.226 202 D C 1.043 177.331 176.300 -0.022 0.000 1.196 202 D CA -0.111 53.878 54.000 -0.018 0.000 0.979 202 D CB 0.126 40.913 40.800 -0.021 0.000 1.059 202 D HN 0.238 nan 8.370 nan 0.000 0.515 203 R N 2.054 122.475 120.500 -0.132 0.000 2.103 203 R HA -0.180 4.160 4.340 0.001 0.000 0.242 203 R C 1.822 178.065 176.300 -0.095 0.000 1.142 203 R CA 1.346 57.289 56.100 -0.261 0.000 0.960 203 R CB 0.031 30.007 30.300 -0.539 0.000 0.858 203 R HN 0.512 nan 8.270 nan 0.000 0.439 204 E N 0.484 120.467 120.200 -0.361 0.000 2.072 204 E HA -0.155 4.195 4.350 0.001 0.000 0.191 204 E C 1.957 178.477 176.600 -0.133 0.000 0.985 204 E CA 1.037 57.055 56.400 -0.637 0.000 0.801 204 E CB -0.006 29.183 29.700 -0.851 0.000 0.750 204 E HN 0.374 nan 8.360 nan 0.000 0.452 205 A N 1.242 124.031 122.820 -0.052 0.000 1.930 205 A HA -0.062 4.259 4.320 0.001 0.000 0.217 205 A C 1.333 178.913 177.584 -0.005 0.000 1.175 205 A CA 0.550 52.574 52.037 -0.023 0.000 0.627 205 A CB -0.332 18.622 19.000 -0.076 0.000 0.815 205 A HN 0.211 nan 8.150 nan 0.000 0.443 209 Q N 1.676 121.466 119.800 -0.017 0.000 2.050 209 Q HA -0.028 4.312 4.340 0.001 0.000 0.202 209 Q C 2.201 178.058 176.000 -0.239 0.000 0.980 209 Q CA 2.373 58.043 55.803 -0.223 0.000 0.840 209 Q CB -0.295 28.294 28.738 -0.247 0.000 0.898 209 Q HN 0.446 nan 8.270 nan 0.000 0.424 210 A N 0.211 123.007 122.820 -0.040 0.000 1.898 210 A HA 0.003 4.323 4.320 0.001 0.000 0.216 210 A C 2.295 179.880 177.584 0.003 0.000 1.181 210 A CA 1.773 53.848 52.037 0.062 0.000 0.620 210 A CB -1.183 17.881 19.000 0.107 0.000 0.819 210 A HN 0.514 nan 8.150 nan 0.000 0.442 211 A N -0.824 122.036 122.820 0.067 0.000 1.933 211 A HA -0.197 4.123 4.320 0.001 0.000 0.218 211 A C 2.013 179.638 177.584 0.069 0.000 1.175 211 A CA 2.197 54.295 52.037 0.101 0.000 0.628 211 A CB -0.884 18.347 19.000 0.385 0.000 0.814 211 A HN 0.780 nan 8.150 nan 0.000 0.444 212 H N -1.779 117.334 119.070 0.072 0.000 2.321 212 H HA -0.176 4.380 4.556 0.001 0.000 0.300 212 H C 1.765 177.104 175.328 0.018 0.000 1.087 212 H CA 2.238 58.327 56.048 0.068 0.000 1.319 212 H CB -0.342 29.408 29.762 -0.020 0.000 1.379 212 H HN 0.478 nan 8.280 nan 0.000 0.501 213 Y N 1.102 121.355 120.300 -0.078 0.000 2.224 213 Y HA -0.133 4.417 4.550 0.001 0.000 0.289 213 Y C 2.514 178.260 175.900 -0.256 0.000 1.146 213 Y CA 1.443 59.490 58.100 -0.089 0.000 1.182 213 Y CB -0.626 37.949 38.460 0.191 0.000 0.983 213 Y HN 0.452 nan 8.280 nan 0.000 0.524 214 E N -0.215 119.727 120.200 -0.431 0.000 2.072 214 E HA -0.152 4.199 4.350 0.001 0.000 0.191 214 E C 2.243 178.431 176.600 -0.687 0.000 0.985 214 E CA 0.990 56.744 56.400 -1.077 0.000 0.801 214 E CB -0.368 28.385 29.700 -1.578 0.000 0.750 214 E HN 0.358 nan 8.360 nan 0.000 0.452 215 L N 0.452 121.407 121.223 -0.448 0.000 2.042 215 L HA -0.201 4.140 4.340 0.001 0.000 0.210 215 L C 2.406 179.151 176.870 -0.209 0.000 1.076 215 L CA 0.805 55.434 54.840 -0.351 0.000 0.749 215 L CB -0.379 41.485 42.059 -0.324 0.000 0.893 215 L HN 0.078 nan 8.230 nan 0.000 0.432 216 V N -0.153 119.628 119.914 -0.223 0.000 2.358 216 V HA -0.255 3.865 4.120 0.001 0.000 0.246 216 V C 2.739 178.856 176.094 0.039 0.000 1.047 216 V CA 1.686 63.923 62.300 -0.104 0.000 1.035 216 V CB -0.884 30.844 31.823 -0.158 0.000 0.658 216 V HN 0.473 nan 8.190 nan 0.000 0.452 217 A N -0.477 122.389 122.820 0.077 0.000 1.908 217 A HA -0.263 4.057 4.320 0.001 0.000 0.218 217 A C 2.571 180.370 177.584 0.358 0.000 1.181 217 A CA 2.360 54.560 52.037 0.272 0.000 0.627 217 A CB -0.854 18.365 19.000 0.365 0.000 0.818 217 A HN 0.487 nan 8.150 nan 0.000 0.445 218 S N -0.431 115.449 115.700 0.298 0.000 2.353 218 S HA -0.080 4.390 4.470 0.001 0.000 0.222 218 S C 2.209 176.955 174.600 0.243 0.000 1.035 218 S CA 1.750 60.173 58.200 0.371 0.000 1.025 218 S CB -0.533 62.916 63.200 0.415 0.000 0.902 218 S HN 0.872 nan 8.310 nan 0.000 0.440 219 A N 1.471 124.384 122.820 0.155 0.000 1.933 219 A HA -0.059 4.262 4.320 0.001 0.000 0.218 219 A C 2.255 179.905 177.584 0.110 0.000 1.175 219 A CA 1.426 53.532 52.037 0.116 0.000 0.628 219 A CB -0.595 18.461 19.000 0.093 0.000 0.814 219 A HN 0.619 nan 8.150 nan 0.000 0.444 220 R N -0.668 119.912 120.500 0.133 0.000 2.092 220 R HA -0.051 4.289 4.340 0.001 0.000 0.231 220 R C 2.485 178.851 176.300 0.111 0.000 1.119 220 R CA 1.133 57.303 56.100 0.117 0.000 0.970 220 R CB -0.418 29.960 30.300 0.130 0.000 0.864 220 R HN 0.517 nan 8.270 nan 0.000 0.440 221 A N 0.622 123.552 122.820 0.183 0.000 1.902 221 A HA -0.109 4.212 4.320 0.001 0.000 0.217 221 A C 2.328 179.942 177.584 0.051 0.000 1.181 221 A CA 1.281 53.432 52.037 0.190 0.000 0.623 221 A CB -0.510 18.677 19.000 0.311 0.000 0.818 221 A HN 0.109 nan 8.150 nan 0.000 0.443 222 V N 0.459 120.372 119.914 -0.002 0.000 2.287 222 V HA -0.304 3.816 4.120 0.001 0.000 0.248 222 V C 2.578 178.493 176.094 -0.298 0.000 1.053 222 V CA 2.476 64.652 62.300 -0.207 0.000 1.027 222 V CB -0.664 31.108 31.823 -0.085 0.000 0.646 222 V HN 0.727 nan 8.190 nan 0.000 0.447 223 K N -0.024 120.318 120.400 -0.096 0.000 2.063 223 K HA -0.178 4.142 4.320 0.001 0.000 0.208 223 K C 2.101 178.632 176.600 -0.116 0.000 1.048 223 K CA 1.902 58.160 56.287 -0.047 0.000 0.928 223 K CB -0.262 32.246 32.500 0.013 0.000 0.713 223 K HN 0.435 nan 8.250 nan 0.000 0.442 224 I N 0.694 121.186 120.570 -0.130 0.000 2.252 224 I HA -0.173 3.997 4.170 0.001 0.000 0.245 224 I C 2.479 178.388 176.117 -0.347 0.000 1.102 224 I CA 1.253 62.468 61.300 -0.142 0.000 1.385 224 I CB -0.600 37.378 38.000 -0.037 0.000 1.064 224 I HN 0.408 nan 8.210 nan 0.000 0.414 225 G N -0.025 108.330 108.800 -0.742 0.000 2.446 225 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 225 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 225 G C 1.402 175.813 174.900 -0.815 0.000 1.168 225 G CA 0.973 45.157 45.100 -1.528 0.000 0.771 225 G HN 0.459 nan 8.290 nan 0.000 0.551 226 H N 0.272 119.062 119.070 -0.467 0.000 2.457 226 H HA 0.196 4.752 4.556 0.001 0.000 0.294 226 H C 2.860 178.064 175.328 -0.206 0.000 1.064 226 H CA 0.480 56.358 56.048 -0.284 0.000 1.330 226 H CB 0.172 29.820 29.762 -0.190 0.000 1.395 226 H HN 0.442 nan 8.280 nan 0.000 0.541 227 A N 0.761 123.531 122.820 -0.082 0.000 1.969 227 A HA -0.109 4.212 4.320 0.001 0.000 0.218 227 A C 2.241 179.776 177.584 -0.082 0.000 1.169 227 A CA 1.101 53.099 52.037 -0.065 0.000 0.635 227 A CB -0.429 18.536 19.000 -0.058 0.000 0.810 227 A HN 0.335 nan 8.150 nan 0.000 0.445 228 I N -1.138 119.348 120.570 -0.140 0.000 2.406 228 I HA -0.069 4.101 4.170 0.001 0.000 0.249 228 I C 0.531 176.589 176.117 -0.097 0.000 1.122 228 I CA 0.825 62.054 61.300 -0.119 0.000 1.431 228 I CB 0.068 37.977 38.000 -0.152 0.000 1.087 228 I HN 0.354 nan 8.210 nan 0.000 0.424 229 N N -0.203 118.423 118.700 -0.124 0.000 2.699 229 N HA 0.165 4.905 4.740 0.001 0.000 0.271 229 N C -2.367 173.114 175.510 -0.047 0.000 1.216 229 N CA -1.476 51.531 53.050 -0.072 0.000 0.844 229 N CB 1.439 39.893 38.487 -0.054 0.000 1.462 229 N HN -0.275 nan 8.380 nan 0.000 0.555 230 P HA -0.000 nan 4.420 nan 0.000 0.223 230 P C 0.516 177.797 177.300 -0.032 0.000 1.144 230 P CA 0.891 63.969 63.100 -0.036 0.000 0.783 230 P CB 0.346 32.011 31.700 -0.058 0.000 0.771 231 N N -0.977 117.715 118.700 -0.013 0.000 2.422 231 N HA 0.031 4.771 4.740 0.001 0.000 0.181 231 N C 0.581 176.104 175.510 0.022 0.000 1.080 231 N CA 0.237 53.281 53.050 -0.011 0.000 0.893 231 N CB -0.128 38.347 38.487 -0.019 0.000 0.973 231 N HN 0.249 nan 8.380 nan 0.000 0.456 232 L N 1.970 123.227 121.223 0.057 0.000 2.490 232 L HA 0.046 4.387 4.340 0.001 0.000 0.274 232 L C 0.323 177.307 176.870 0.190 0.000 1.201 232 L CA 0.172 55.065 54.840 0.088 0.000 0.869 232 L CB 0.206 42.215 42.059 -0.083 0.000 1.123 232 L HN -0.039 nan 8.230 nan 0.000 0.484 233 N N 5.471 124.313 118.700 0.237 0.000 2.439 233 N HA 0.420 5.161 4.740 0.001 0.000 0.249 233 N C -0.664 175.169 175.510 0.539 0.000 1.003 233 N CA -0.147 53.136 53.050 0.389 0.000 0.942 233 N CB 1.665 40.379 38.487 0.378 0.000 1.115 233 N HN 0.426 nan 8.380 nan 0.000 0.505 234 I N 1.096 121.878 120.570 0.353 0.000 2.410 234 I HA 0.417 4.588 4.170 0.001 0.000 0.286 234 I C 0.721 176.760 176.117 -0.130 0.000 1.009 234 I CA -0.769 60.616 61.300 0.141 0.000 1.111 234 I CB 1.881 39.802 38.000 -0.131 0.000 1.262 234 I HN 0.332 nan 8.210 nan 0.000 0.443 235 G N 4.154 112.664 108.800 -0.484 0.000 2.644 235 G HA2 0.618 4.578 3.960 0.001 0.000 0.307 235 G HA3 0.618 4.578 3.960 0.001 0.000 0.307 235 G C -0.389 174.157 174.900 -0.590 0.000 1.250 235 G CA -0.649 43.858 45.100 -0.988 0.000 0.996 235 G HN 0.807 nan 8.290 nan 0.000 0.489 242 P HA 0.373 nan 4.420 nan 0.000 0.269 242 P C -0.633 176.410 177.300 -0.428 0.000 1.209 242 P CA 0.247 63.151 63.100 -0.326 0.000 0.776 242 P CB 0.531 32.138 31.700 -0.156 0.000 0.876 243 I N 3.166 123.589 120.570 -0.244 0.000 2.390 243 I HA 0.237 4.407 4.170 0.001 0.000 0.283 243 I C -0.369 175.746 176.117 -0.003 0.000 1.016 243 I CA -0.903 60.328 61.300 -0.114 0.000 1.151 243 I CB 0.523 38.507 38.000 -0.026 0.000 1.293 243 I HN 0.211 nan 8.210 nan 0.000 0.458 244 Y N 7.202 127.470 120.300 -0.053 0.000 2.299 244 Y HA 0.360 4.911 4.550 0.001 0.000 0.326 244 Y C -2.023 173.873 175.900 -0.006 0.000 1.164 244 Y CA -3.523 54.528 58.100 -0.082 0.000 1.234 244 Y CB 0.156 38.566 38.460 -0.085 0.000 1.219 244 Y HN 0.357 nan 8.280 nan 0.000 0.497 245 P HA 0.084 nan 4.420 nan 0.000 0.271 245 P C 0.016 177.393 177.300 0.128 0.000 1.216 245 P CA 0.136 63.308 63.100 0.119 0.000 0.776 245 P CB 1.286 33.032 31.700 0.077 0.000 0.881 246 A N 3.576 126.476 122.820 0.132 0.000 1.933 246 A HA -0.011 4.309 4.320 0.001 0.000 0.218 246 A C 1.195 178.848 177.584 0.115 0.000 1.175 246 A CA 2.123 54.242 52.037 0.136 0.000 0.628 246 A CB -1.030 18.045 19.000 0.125 0.000 0.814 246 A HN 0.728 nan 8.150 nan 0.000 0.444 247 T N -5.649 108.959 114.554 0.090 0.000 2.778 247 T HA 0.307 4.657 4.350 0.001 0.000 0.293 247 T C 0.576 175.306 174.700 0.050 0.000 1.144 247 T CA -0.010 62.131 62.100 0.069 0.000 1.010 247 T CB 0.869 69.779 68.868 0.070 0.000 1.325 247 T HN 0.711 nan 8.240 nan 0.000 0.515 248 C N 0.396 119.718 119.300 0.037 0.000 2.551 248 C HA 0.354 4.814 4.460 0.001 0.000 0.284 248 C C 0.931 175.944 174.990 0.037 0.000 1.329 248 C CA -1.025 58.010 59.018 0.028 0.000 1.683 248 C CB -2.360 25.389 27.740 0.015 0.000 1.730 248 C HN 0.826 nan 8.230 nan 0.000 0.591 249 N N 2.952 121.681 118.700 0.049 0.000 2.411 249 N HA 0.072 4.812 4.740 0.001 0.000 0.265 249 N C -1.337 174.210 175.510 0.061 0.000 1.266 249 N CA -1.247 51.837 53.050 0.056 0.000 0.889 249 N CB 0.962 39.489 38.487 0.067 0.000 1.069 249 N HN 0.172 nan 8.380 nan 0.000 0.476 250 P HA -0.151 nan 4.420 nan 0.000 0.218 250 P C 0.779 178.121 177.300 0.071 0.000 1.146 250 P CA 1.587 64.715 63.100 0.046 0.000 0.813 250 P CB 0.298 32.018 31.700 0.033 0.000 0.778 251 K N -0.701 119.769 120.400 0.116 0.000 2.057 251 K HA -0.135 4.186 4.320 0.001 0.000 0.206 251 K C 1.620 178.355 176.600 0.224 0.000 1.050 251 K CA 1.471 57.889 56.287 0.220 0.000 0.935 251 K CB -0.526 32.104 32.500 0.217 0.000 0.715 251 K HN 0.134 nan 8.250 nan 0.000 0.439 252 D N 0.959 121.448 120.400 0.148 0.000 2.117 252 D HA -0.120 4.521 4.640 0.001 0.000 0.197 252 D C 1.877 178.247 176.300 0.116 0.000 0.987 252 D CA 0.808 54.889 54.000 0.135 0.000 0.829 252 D CB -0.086 40.780 40.800 0.109 0.000 0.961 252 D HN 0.049 nan 8.370 nan 0.000 0.460 253 I N 0.596 121.218 120.570 0.087 0.000 2.163 253 I HA -0.161 4.009 4.170 0.001 0.000 0.243 253 I C 1.502 177.650 176.117 0.052 0.000 1.085 253 I CA 0.398 61.734 61.300 0.060 0.000 1.347 253 I CB -1.000 37.023 38.000 0.039 0.000 1.044 253 I HN 0.081 nan 8.210 nan 0.000 0.408 257 Q N 0.747 120.566 119.800 0.032 0.000 2.050 257 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 257 Q C 1.705 177.703 176.000 -0.003 0.000 0.980 257 Q CA 2.026 57.850 55.803 0.034 0.000 0.840 257 Q CB -0.151 28.602 28.738 0.025 0.000 0.898 257 Q HN 0.667 nan 8.270 nan 0.000 0.424 258 K N 0.124 120.514 120.400 -0.017 0.000 2.155 258 K HA 0.022 4.343 4.320 0.001 0.000 0.203 258 K C 0.966 177.531 176.600 -0.058 0.000 1.052 258 K CA 0.404 56.667 56.287 -0.040 0.000 0.948 258 K CB -0.018 32.501 32.500 0.031 0.000 0.728 258 K HN 0.236 nan 8.250 nan 0.000 0.448 262 K N 1.382 121.880 120.400 0.163 0.000 2.155 262 K HA 0.039 4.359 4.320 0.001 0.000 0.203 262 K C 1.739 178.577 176.600 0.395 0.000 1.052 262 K CA 0.927 57.380 56.287 0.277 0.000 0.948 262 K CB 0.046 32.684 32.500 0.231 0.000 0.728 262 K HN 0.079 nan 8.250 nan 0.000 0.448 263 R N -0.514 120.078 120.500 0.152 0.000 2.200 263 R HA -0.007 4.333 4.340 0.001 0.000 0.208 263 R C 0.664 176.730 176.300 -0.390 0.000 1.033 263 R CA 0.740 56.752 56.100 -0.146 0.000 1.000 263 R CB 0.321 30.311 30.300 -0.516 0.000 0.906 263 R HN 0.169 nan 8.270 nan 0.000 0.462 264 Y N -1.581 118.956 120.300 0.396 0.000 2.641 264 Y HA 0.043 4.593 4.550 0.001 0.000 0.248 264 Y C 0.897 177.031 175.900 0.389 0.000 1.170 264 Y CA -0.828 57.515 58.100 0.405 0.000 1.201 264 Y CB 0.161 38.843 38.460 0.369 0.000 1.232 264 Y HN 0.113 nan 8.280 nan 0.000 0.537 265 Y N -1.762 118.729 120.300 0.319 0.000 2.315 265 Y HA -0.240 4.310 4.550 0.001 0.000 0.288 265 Y C 1.309 177.168 175.900 -0.068 0.000 1.154 265 Y CA 0.761 58.906 58.100 0.075 0.000 1.229 265 Y CB -1.385 37.016 38.460 -0.099 0.000 0.980 265 Y HN 0.044 nan 8.280 nan 0.000 0.540 266 F N 1.372 120.838 119.950 -0.806 0.000 2.120 266 F HA -0.230 4.298 4.527 0.001 0.000 0.300 266 F C 2.725 178.375 175.800 -0.250 0.000 1.095 266 F CA 1.415 59.027 58.000 -0.647 0.000 1.249 266 F CB -0.954 37.768 39.000 -0.463 0.000 0.995 266 F HN 0.256 nan 8.300 nan 0.000 0.480 267 A N 0.054 122.975 122.820 0.167 0.000 1.898 267 A HA -0.177 4.143 4.320 0.001 0.000 0.216 267 A C 2.013 179.449 177.584 -0.248 0.000 1.181 267 A CA 1.885 53.927 52.037 0.008 0.000 0.620 267 A CB -0.788 18.294 19.000 0.136 0.000 0.819 267 A HN 0.304 nan 8.150 nan 0.000 0.442 268 D N -0.055 120.319 120.400 -0.042 0.000 2.104 268 D HA -0.131 4.509 4.640 0.001 0.000 0.194 268 D C 2.105 178.281 176.300 -0.207 0.000 0.994 268 D CA 1.706 55.678 54.000 -0.045 0.000 0.830 268 D CB -0.395 40.484 40.800 0.132 0.000 0.959 268 D HN 0.252 nan 8.370 nan 0.000 0.452 269 V N 1.347 121.118 119.914 -0.240 0.000 2.307 269 V HA -0.213 3.907 4.120 0.001 0.000 0.245 269 V C 2.355 178.336 176.094 -0.188 0.000 1.045 269 V CA 1.468 63.607 62.300 -0.268 0.000 1.024 269 V CB -0.599 30.950 31.823 -0.456 0.000 0.651 269 V HN 0.268 nan 8.190 nan 0.000 0.449 270 H N -0.458 118.495 119.070 -0.195 0.000 2.387 270 H HA -0.096 4.460 4.556 0.001 0.000 0.299 270 H C 2.207 177.405 175.328 -0.216 0.000 1.099 270 H CA 2.003 57.945 56.048 -0.177 0.000 1.315 270 H CB -0.005 29.640 29.762 -0.194 0.000 1.380 270 H HN 0.324 nan 8.280 nan 0.000 0.513 271 V N -0.147 119.636 119.914 -0.219 0.000 2.436 271 V HA -0.102 4.018 4.120 0.001 0.000 0.240 271 V C 2.183 178.145 176.094 -0.221 0.000 1.040 271 V CA 1.080 63.185 62.300 -0.325 0.000 1.052 271 V CB -0.171 31.249 31.823 -0.673 0.000 0.707 271 V HN 0.419 nan 8.190 nan 0.000 0.469 272 H N 0.352 119.354 119.070 -0.114 0.000 2.512 272 H HA 0.207 4.763 4.556 0.001 0.000 0.279 272 H C 2.065 177.403 175.328 0.017 0.000 0.999 272 H CA 0.844 56.820 56.048 -0.120 0.000 1.283 272 H CB 0.032 29.497 29.762 -0.495 0.000 1.421 272 H HN 0.523 nan 8.280 nan 0.000 0.554 273 G N 0.552 109.414 108.800 0.104 0.000 2.141 273 G HA2 -0.234 3.727 3.960 0.001 0.000 0.242 273 G HA3 -0.234 3.727 3.960 0.001 0.000 0.242 273 G C 0.008 175.238 174.900 0.551 0.000 0.982 273 G CA 0.441 45.721 45.100 0.300 0.000 0.662 273 G HN 0.485 nan 8.290 nan 0.000 0.527 274 F N -2.351 117.812 119.950 0.354 0.000 2.631 274 F HA 0.766 5.294 4.527 0.001 0.000 0.308 274 F C -0.209 175.743 175.800 0.253 0.000 1.097 274 F CA -2.933 55.282 58.000 0.360 0.000 0.952 274 F CB 0.718 39.903 39.000 0.308 0.000 1.307 274 F HN -0.007 nan 8.300 nan 0.000 0.450 275 Y N 1.720 122.184 120.300 0.274 0.000 2.411 275 Y HA 0.364 4.914 4.550 0.001 0.000 0.333 275 Y C -1.991 173.780 175.900 -0.214 0.000 1.186 275 Y CA -1.302 56.732 58.100 -0.109 0.000 1.381 275 Y CB 0.445 38.602 38.460 -0.504 0.000 1.273 275 Y HN 0.340 nan 8.280 nan 0.000 0.546 276 P HA 0.006 nan 4.420 nan 0.000 0.271 276 P C 0.098 177.044 177.300 -0.591 0.000 1.218 276 P CA -0.084 62.806 63.100 -0.350 0.000 0.780 276 P CB 0.936 32.264 31.700 -0.620 0.000 0.901 277 E N 1.459 121.473 120.200 -0.310 0.000 2.204 277 E HA -0.224 4.126 4.350 0.001 0.000 0.194 277 E C 1.493 177.952 176.600 -0.235 0.000 0.989 277 E CA 1.435 57.713 56.400 -0.203 0.000 0.824 277 E CB -0.612 29.088 29.700 -0.000 0.000 0.756 277 E HN 0.603 nan 8.360 nan 0.000 0.477 278 H N -1.159 117.836 119.070 -0.124 0.000 2.456 278 H HA -0.042 4.514 4.556 0.001 0.000 0.296 278 H C 1.585 176.781 175.328 -0.219 0.000 1.079 278 H CA 1.268 57.253 56.048 -0.106 0.000 1.322 278 H CB -0.208 29.523 29.762 -0.051 0.000 1.388 278 H HN 0.137 nan 8.280 nan 0.000 0.538 279 I N 0.266 120.478 120.570 -0.596 0.000 2.286 279 I HA -0.175 3.996 4.170 0.001 0.000 0.245 279 I C 1.634 177.208 176.117 -0.906 0.000 1.104 279 I CA 0.855 61.672 61.300 -0.805 0.000 1.397 279 I CB -1.056 36.264 38.000 -1.133 0.000 1.072 279 I HN 0.189 nan 8.210 nan 0.000 0.417 280 F N 1.645 121.181 119.950 -0.690 0.000 2.134 280 F HA -0.156 4.371 4.527 0.000 0.000 0.299 280 F C 2.454 178.106 175.800 -0.247 0.000 1.097 280 F CA 0.967 58.655 58.000 -0.520 0.000 1.264 280 F CB -1.059 37.735 39.000 -0.343 0.000 1.001 280 F HN 0.042 nan 8.300 nan 0.000 0.479 281 K N -0.576 119.834 120.400 0.017 0.000 2.097 281 K HA -0.219 4.102 4.320 0.001 0.000 0.206 281 K C 2.128 178.753 176.600 0.041 0.000 1.049 281 K CA 1.306 57.615 56.287 0.037 0.000 0.933 281 K CB -1.149 31.385 32.500 0.056 0.000 0.717 281 K HN 0.360 nan 8.250 nan 0.000 0.442 282 Y N -0.086 120.151 120.300 -0.105 0.000 2.145 282 Y HA -0.266 4.285 4.550 0.000 0.000 0.286 282 Y C 2.042 177.959 175.900 0.028 0.000 1.145 282 Y CA 1.500 59.559 58.100 -0.068 0.000 1.148 282 Y CB -0.110 38.283 38.460 -0.111 0.000 0.981 282 Y HN 0.048 nan 8.280 nan 0.000 0.507 283 W N 1.230 122.460 121.300 -0.116 0.000 2.338 283 W HA -0.167 4.493 4.660 0.001 0.000 0.304 283 W C 2.293 178.691 176.519 -0.201 0.000 1.212 283 W CA 1.502 58.721 57.345 -0.210 0.000 1.264 283 W CB -1.196 28.174 29.460 -0.150 0.000 1.142 283 W HN 0.273 nan 8.180 nan 0.000 0.512 284 E N -0.231 120.025 120.200 0.093 0.000 2.097 284 E HA -0.226 4.125 4.350 0.001 0.000 0.196 284 E C 2.240 178.792 176.600 -0.080 0.000 1.000 284 E CA 1.454 57.852 56.400 -0.004 0.000 0.804 284 E CB -0.326 29.367 29.700 -0.011 0.000 0.740 284 E HN 0.269 nan 8.360 nan 0.000 0.454 285 R N 0.673 121.088 120.500 -0.143 0.000 2.070 285 R HA -0.061 4.280 4.340 0.001 0.000 0.232 285 R C 2.081 178.237 176.300 -0.241 0.000 1.138 285 R CA 0.904 56.865 56.100 -0.232 0.000 0.936 285 R CB -0.106 29.981 30.300 -0.354 0.000 0.839 285 R HN -0.032 nan 8.270 nan 0.000 0.429 286 K N 0.274 120.488 120.400 -0.311 0.000 2.574 286 K HA 0.042 4.363 4.320 0.001 0.000 0.193 286 K C 0.630 177.134 176.600 -0.160 0.000 1.035 286 K CA 0.694 56.820 56.287 -0.269 0.000 0.982 286 K CB 0.127 32.401 32.500 -0.377 0.000 0.795 286 K HN 0.326 nan 8.250 nan 0.000 0.491 287 A N 1.418 124.161 122.820 -0.130 0.000 2.745 287 A HA -0.200 4.121 4.320 0.001 0.000 0.296 287 A C 0.177 177.693 177.584 -0.113 0.000 1.500 287 A CA 0.465 52.443 52.037 -0.098 0.000 0.766 287 A CB -2.456 16.495 19.000 -0.083 0.000 1.030 287 A HN 0.339 nan 8.150 nan 0.000 0.489 288 I N 0.864 121.354 120.570 -0.134 0.000 2.337 288 I HA 0.203 4.373 4.170 0.001 0.000 0.291 288 I C 0.324 176.271 176.117 -0.283 0.000 1.046 288 I CA -0.238 60.924 61.300 -0.230 0.000 1.324 288 I CB 0.907 38.700 38.000 -0.345 0.000 1.409 288 I HN 0.140 nan 8.210 nan 0.000 0.494 289 K N 6.715 126.958 120.400 -0.261 0.000 2.240 289 K HA 0.533 4.853 4.320 0.001 0.000 0.271 289 K C -0.793 175.610 176.600 -0.329 0.000 1.018 289 K CA -0.612 55.532 56.287 -0.238 0.000 0.874 289 K CB 2.212 34.626 32.500 -0.144 0.000 1.098 289 K HN 0.252 nan 8.250 nan 0.000 0.458 290 V N 1.946 121.625 119.914 -0.391 0.000 2.495 290 V HA 0.063 4.183 4.120 0.001 0.000 0.298 290 V C -0.130 175.839 176.094 -0.207 0.000 1.031 290 V CA -0.993 61.047 62.300 -0.433 0.000 0.871 290 V CB 1.852 33.189 31.823 -0.810 0.000 0.988 290 V HN 0.628 nan 8.190 nan 0.000 0.432 291 D N 4.133 124.449 120.400 -0.139 0.000 2.357 291 D HA 0.080 4.721 4.640 0.001 0.000 0.265 291 D C -1.050 175.303 176.300 0.089 0.000 1.334 291 D CA 0.317 54.334 54.000 0.028 0.000 0.984 291 D CB -0.095 40.794 40.800 0.149 0.000 1.077 291 D HN 0.242 nan 8.370 nan 0.000 0.514 292 F N 3.846 123.739 119.950 -0.096 0.000 2.659 292 F HA 0.282 4.810 4.527 0.001 0.000 0.342 292 F C -0.384 175.433 175.800 0.028 0.000 1.168 292 F CA -1.018 56.924 58.000 -0.097 0.000 1.003 292 F CB 0.747 39.543 39.000 -0.340 0.000 1.267 292 F HN 0.158 nan 8.300 nan 0.000 0.463 293 T N 0.604 115.483 114.554 0.542 0.000 2.881 293 T HA 0.275 4.625 4.350 0.001 0.000 0.278 293 T C 1.082 175.984 174.700 0.336 0.000 0.982 293 T CA -0.381 61.913 62.100 0.323 0.000 0.989 293 T CB 1.543 70.546 68.868 0.226 0.000 1.058 293 T HN 0.718 nan 8.240 nan 0.000 0.529 294 E N -0.033 120.271 120.200 0.173 0.000 2.077 294 E HA -0.218 4.132 4.350 0.001 0.000 0.193 294 E C 2.208 178.918 176.600 0.183 0.000 0.989 294 E CA 0.853 57.337 56.400 0.140 0.000 0.800 294 E CB -0.035 29.704 29.700 0.066 0.000 0.746 294 E HN 0.586 nan 8.360 nan 0.000 0.452 295 R N 1.332 121.933 120.500 0.167 0.000 2.091 295 R HA -0.159 4.181 4.340 0.001 0.000 0.238 295 R C 1.590 178.013 176.300 0.205 0.000 1.136 295 R CA 2.132 58.327 56.100 0.158 0.000 0.959 295 R CB -0.603 29.769 30.300 0.120 0.000 0.856 295 R HN 0.229 nan 8.270 nan 0.000 0.437 296 D N 0.294 120.853 120.400 0.265 0.000 2.116 296 D HA -0.176 4.464 4.640 0.001 0.000 0.193 296 D C 1.661 178.182 176.300 0.368 0.000 0.998 296 D CA 1.409 55.577 54.000 0.279 0.000 0.836 296 D CB -0.131 40.864 40.800 0.326 0.000 0.951 296 D HN 0.300 nan 8.370 nan 0.000 0.449 297 K N 0.461 121.168 120.400 0.511 0.000 2.032 297 K HA -0.138 4.183 4.320 0.001 0.000 0.209 297 K C 2.113 178.930 176.600 0.362 0.000 1.048 297 K CA 1.146 57.739 56.287 0.509 0.000 0.927 297 K CB 0.037 32.753 32.500 0.361 0.000 0.712 297 K HN 0.074 nan 8.250 nan 0.000 0.441 298 K N 0.569 121.131 120.400 0.271 0.000 2.026 298 K HA -0.146 4.174 4.320 0.001 0.000 0.208 298 K C 1.775 178.534 176.600 0.265 0.000 1.048 298 K CA 1.640 58.077 56.287 0.249 0.000 0.929 298 K CB -0.083 32.523 32.500 0.177 0.000 0.713 298 K HN 0.105 nan 8.250 nan 0.000 0.439 299 D N 1.097 121.628 120.400 0.218 0.000 2.104 299 D HA -0.163 4.478 4.640 0.001 0.000 0.194 299 D C 1.933 178.349 176.300 0.193 0.000 0.994 299 D CA 1.117 55.223 54.000 0.176 0.000 0.830 299 D CB -0.233 40.648 40.800 0.136 0.000 0.959 299 D HN 0.120 nan 8.370 nan 0.000 0.452 300 L N -0.495 120.871 121.223 0.239 0.000 2.046 300 L HA -0.158 4.182 4.340 0.001 0.000 0.208 300 L C 2.344 179.391 176.870 0.294 0.000 1.077 300 L CA 0.696 55.680 54.840 0.240 0.000 0.747 300 L CB -0.352 41.894 42.059 0.311 0.000 0.896 300 L HN -0.029 nan 8.230 nan 0.000 0.432 301 F N 0.848 120.921 119.950 0.204 0.000 2.325 301 F HA -0.129 4.398 4.527 0.001 0.000 0.299 301 F C 2.197 178.089 175.800 0.152 0.000 1.090 301 F CA 1.306 59.428 58.000 0.204 0.000 1.392 301 F CB -0.010 39.115 39.000 0.209 0.000 1.053 301 F HN 0.062 nan 8.300 nan 0.000 0.521 302 E N -1.175 119.118 120.200 0.155 0.000 2.474 302 E HA 0.150 4.500 4.350 0.001 0.000 0.194 302 E C 1.334 177.957 176.600 0.038 0.000 1.041 302 E CA 0.415 56.850 56.400 0.058 0.000 0.874 302 E CB 0.127 29.898 29.700 0.119 0.000 0.914 302 E HN 0.334 nan 8.360 nan 0.000 0.498 303 G N 1.842 110.676 108.800 0.057 0.000 4.331 303 G HA2 0.025 3.985 3.960 0.001 0.000 0.299 303 G HA3 0.025 3.985 3.960 0.001 0.000 0.299 303 G C 0.264 175.196 174.900 0.054 0.000 1.158 303 G CA -0.363 44.773 45.100 0.059 0.000 0.916 303 G HN 0.114 nan 8.290 nan 0.000 0.553 304 T N -1.150 113.415 114.554 0.018 0.000 2.860 304 T HA 0.480 4.831 4.350 0.001 0.000 0.299 304 T C 0.764 175.476 174.700 0.020 0.000 1.045 304 T CA -0.152 61.953 62.100 0.008 0.000 1.071 304 T CB 1.813 70.656 68.868 -0.041 0.000 0.985 304 T HN 0.654 nan 8.240 nan 0.000 0.537 305 V N -0.064 119.842 119.914 -0.014 0.000 3.036 305 V HA 0.389 4.509 4.120 0.001 0.000 0.308 305 V C 0.496 176.586 176.094 -0.007 0.000 1.070 305 V CA -0.605 61.668 62.300 -0.045 0.000 1.056 305 V CB 0.975 32.688 31.823 -0.184 0.000 1.084 305 V HN 0.863 nan 8.190 nan 0.000 0.471 306 D N 0.415 120.842 120.400 0.046 0.000 2.249 306 D HA 0.144 4.784 4.640 0.001 0.000 0.205 306 D C 0.141 176.567 176.300 0.209 0.000 0.962 306 D CA 1.790 55.881 54.000 0.152 0.000 0.860 306 D CB 0.192 41.163 40.800 0.285 0.000 0.955 306 D HN 0.855 nan 8.370 nan 0.000 0.505 307 Y N -1.896 118.412 120.300 0.013 0.000 2.689 307 Y HA 0.538 5.088 4.550 0.001 0.000 0.333 307 Y C -1.560 174.301 175.900 -0.065 0.000 1.208 307 Y CA -1.389 56.708 58.100 -0.006 0.000 1.055 307 Y CB 0.779 39.265 38.460 0.043 0.000 1.304 307 Y HN -0.356 nan 8.280 nan 0.000 0.455 308 I N 2.636 123.229 120.570 0.038 0.000 2.328 308 I HA 0.550 4.721 4.170 0.001 0.000 0.287 308 I C 0.397 176.564 176.117 0.083 0.000 1.012 308 I CA -0.734 60.471 61.300 -0.158 0.000 1.195 308 I CB 1.401 39.173 38.000 -0.380 0.000 1.350 308 I HN 0.911 nan 8.210 nan 0.000 0.464 309 G N 6.196 114.997 108.800 0.002 0.000 2.377 309 G HA2 0.636 4.596 3.960 0.001 0.000 0.299 309 G HA3 0.636 4.596 3.960 0.001 0.000 0.299 309 G C -0.973 173.977 174.900 0.084 0.000 1.150 309 G CA -0.210 44.948 45.100 0.095 0.000 0.847 309 G HN 0.570 nan 8.290 nan 0.000 0.501 310 F N 0.173 120.088 119.950 -0.059 0.000 2.631 310 F HA 0.744 5.272 4.527 0.001 0.000 0.308 310 F C -0.195 175.618 175.800 0.020 0.000 1.097 310 F CA -1.529 56.466 58.000 -0.007 0.000 0.952 310 F CB 1.291 40.342 39.000 0.085 0.000 1.307 310 F HN 0.574 nan 8.300 nan 0.000 0.450 311 S N 1.478 117.275 115.700 0.162 0.000 2.541 311 S HA 0.656 5.126 4.470 0.001 0.000 0.283 311 S C -1.521 173.203 174.600 0.208 0.000 1.196 311 S CA -0.551 57.646 58.200 -0.006 0.000 1.062 311 S CB 1.500 64.692 63.200 -0.013 0.000 1.009 311 S HN 0.907 nan 8.310 nan 0.000 0.502 312 Y N 1.997 122.198 120.300 -0.164 0.000 2.354 312 Y HA 0.598 5.148 4.550 0.001 0.000 0.330 312 Y C -1.818 173.947 175.900 -0.226 0.000 1.011 312 Y CA -0.862 57.244 58.100 0.011 0.000 1.099 312 Y CB 0.978 39.609 38.460 0.286 0.000 1.179 312 Y HN 0.807 nan 8.280 nan 0.000 0.442 316 F N 0.002 119.766 119.950 -0.311 0.000 2.594 316 F HA 0.875 5.402 4.527 0.001 0.000 0.335 316 F C -0.040 175.650 175.800 -0.183 0.000 1.058 316 F CA -1.603 56.294 58.000 -0.173 0.000 0.981 316 F CB 1.731 40.674 39.000 -0.095 0.000 1.289 316 F HN 0.600 nan 8.300 nan 0.000 0.490 317 V N 2.729 122.750 119.914 0.178 0.000 2.735 317 V HA 0.541 4.662 4.120 0.001 0.000 0.310 317 V C -0.701 175.484 176.094 0.151 0.000 1.061 317 V CA -0.820 61.575 62.300 0.159 0.000 0.913 317 V CB 2.507 34.437 31.823 0.178 0.000 1.005 317 V HN 0.674 nan 8.190 nan 0.000 0.428 318 I N 3.141 123.804 120.570 0.154 0.000 2.785 318 I HA 0.721 4.891 4.170 0.001 0.000 0.302 318 I C -1.446 174.767 176.117 0.160 0.000 1.069 318 I CA -0.247 61.148 61.300 0.159 0.000 1.045 318 I CB 2.393 40.481 38.000 0.146 0.000 1.236 318 I HN 0.967 nan 8.210 nan 0.000 0.429 319 D N 4.566 125.078 120.400 0.186 0.000 2.652 319 D HA 0.459 5.099 4.640 0.001 0.000 0.285 319 D C -0.794 175.598 176.300 0.154 0.000 1.173 319 D CA -0.596 53.512 54.000 0.180 0.000 0.981 319 D CB 1.658 42.570 40.800 0.187 0.000 1.440 319 D HN 0.462 nan 8.370 nan 0.000 0.485 320 A N -0.197 122.693 122.820 0.116 0.000 2.684 320 A HA 0.096 4.416 4.320 0.001 0.000 0.288 320 A C 1.187 178.752 177.584 -0.032 0.000 1.337 320 A CA -0.146 51.899 52.037 0.014 0.000 0.946 320 A CB -1.198 17.824 19.000 0.038 0.000 1.093 320 A HN 0.632 nan 8.150 nan 0.000 0.543 321 H N -0.387 118.686 119.070 0.005 0.000 2.457 321 H HA -0.014 4.542 4.556 0.001 0.000 0.294 321 H C 0.917 176.234 175.328 -0.019 0.000 1.064 321 H CA 0.871 56.917 56.048 -0.003 0.000 1.330 321 H CB -0.248 29.517 29.762 0.006 0.000 1.395 321 H HN 0.471 nan 8.280 nan 0.000 0.541 322 R N 2.352 122.407 120.500 -0.742 0.000 2.421 322 R HA -0.010 4.330 4.340 0.001 0.000 0.305 322 R C -0.235 175.934 176.300 -0.217 0.000 1.039 322 R CA -0.145 55.670 56.100 -0.475 0.000 1.003 322 R CB 0.547 30.578 30.300 -0.449 0.000 0.959 322 R HN 0.371 nan 8.270 nan 0.000 0.427 323 E N 3.211 123.339 120.200 -0.120 0.000 2.369 323 E HA -0.004 4.346 4.350 0.001 0.000 0.255 323 E C -0.037 176.514 176.600 -0.082 0.000 1.172 323 E CA -0.491 55.859 56.400 -0.083 0.000 0.932 323 E CB 0.421 30.097 29.700 -0.040 0.000 1.040 323 E HN 0.695 nan 8.360 nan 0.000 0.454 324 N N 1.150 119.807 118.700 -0.072 0.000 2.735 324 N HA -0.211 4.530 4.740 0.001 0.000 0.248 324 N C -0.547 174.929 175.510 -0.057 0.000 1.083 324 N CA 0.685 53.702 53.050 -0.055 0.000 0.703 324 N CB -1.401 37.070 38.487 -0.027 0.000 1.005 324 N HN 0.430 nan 8.380 nan 0.000 0.550 325 N N 0.332 118.966 118.700 -0.109 0.000 2.696 325 N HA 0.244 4.985 4.740 0.001 0.000 0.308 325 N C -1.493 173.903 175.510 -0.191 0.000 1.915 325 N CA -1.651 51.336 53.050 -0.106 0.000 0.906 325 N CB 0.701 39.103 38.487 -0.141 0.000 1.284 325 N HN 0.003 nan 8.380 nan 0.000 0.488 326 P HA -0.061 nan 4.420 nan 0.000 0.223 326 P C 0.245 177.425 177.300 -0.201 0.000 1.151 326 P CA 0.929 63.865 63.100 -0.273 0.000 0.787 326 P CB 0.059 31.517 31.700 -0.403 0.000 0.788 327 Y N -2.417 117.974 120.300 0.152 0.000 2.461 327 Y HA 0.204 4.754 4.550 0.001 0.000 0.277 327 Y C 0.329 176.456 175.900 0.379 0.000 1.182 327 Y CA -0.433 57.821 58.100 0.257 0.000 1.276 327 Y CB -1.114 37.464 38.460 0.196 0.000 1.087 327 Y HN -0.180 nan 8.280 nan 0.000 0.519 328 Y N -0.195 120.213 120.300 0.181 0.000 3.389 328 Y HA -0.285 4.265 4.550 0.001 0.000 0.213 328 Y C 0.072 176.093 175.900 0.202 0.000 1.272 328 Y CA -0.177 58.013 58.100 0.151 0.000 1.444 328 Y CB -1.894 36.634 38.460 0.113 0.000 1.445 328 Y HN 0.147 nan 8.280 nan 0.000 0.583 329 D N -0.156 120.438 120.400 0.322 0.000 2.378 329 D HA 0.042 4.682 4.640 0.001 0.000 0.238 329 D C -0.127 176.354 176.300 0.301 0.000 1.180 329 D CA 0.300 54.503 54.000 0.339 0.000 0.895 329 D CB 0.361 41.364 40.800 0.338 0.000 1.192 329 D HN 0.271 nan 8.370 nan 0.000 0.438 330 Y N 1.214 121.604 120.300 0.150 0.000 2.334 330 Y HA 0.401 4.951 4.550 0.001 0.000 0.336 330 Y C -1.165 174.786 175.900 0.085 0.000 0.960 330 Y CA -0.886 57.275 58.100 0.101 0.000 1.164 330 Y CB 0.469 38.984 38.460 0.091 0.000 1.155 330 Y HN 0.204 nan 8.280 nan 0.000 0.478 331 L N 6.942 127.931 121.223 -0.391 0.000 2.301 331 L HA 0.299 4.640 4.340 0.001 0.000 0.278 331 L C 1.236 177.651 176.870 -0.758 0.000 1.022 331 L CA -0.294 54.233 54.840 -0.522 0.000 0.854 331 L CB 1.507 43.421 42.059 -0.242 0.000 1.226 331 L HN 0.736 nan 8.230 nan 0.000 0.429 332 E N 1.170 120.751 120.200 -1.032 0.000 2.219 332 E HA -0.234 4.116 4.350 0.001 0.000 0.198 332 E C 1.536 177.920 176.600 -0.361 0.000 0.998 332 E CA 1.990 57.987 56.400 -0.672 0.000 0.818 332 E CB 0.363 29.826 29.700 -0.395 0.000 0.741 332 E HN 0.769 nan 8.360 nan 0.000 0.477 333 T N -3.250 111.108 114.554 -0.326 0.000 3.129 333 T HA 0.121 4.472 4.350 0.001 0.000 0.251 333 T C 1.171 175.782 174.700 -0.149 0.000 1.117 333 T CA 0.454 62.424 62.100 -0.216 0.000 1.034 333 T CB 0.188 68.938 68.868 -0.197 0.000 0.968 333 T HN 0.189 nan 8.240 nan 0.000 0.526 334 E N 0.145 120.262 120.200 -0.139 0.000 2.505 334 E HA 0.075 4.425 4.350 0.001 0.000 0.212 334 E C 0.727 177.350 176.600 0.038 0.000 0.825 334 E CA 0.008 56.378 56.400 -0.049 0.000 1.333 334 E CB 0.550 30.209 29.700 -0.067 0.000 1.319 334 E HN 0.285 nan 8.360 nan 0.000 0.658 335 D N 0.776 121.186 120.400 0.017 0.000 2.354 335 D HA 0.101 4.741 4.640 0.001 0.000 0.209 335 D C 0.507 176.921 176.300 0.189 0.000 1.015 335 D CA 0.336 54.405 54.000 0.115 0.000 0.867 335 D CB 0.830 41.713 40.800 0.140 0.000 0.933 335 D HN 0.099 nan 8.370 nan 0.000 0.520 336 L N 1.252 122.533 121.223 0.097 0.000 2.375 336 L HA 0.336 4.676 4.340 0.001 0.000 0.271 336 L C 0.366 177.256 176.870 0.033 0.000 1.107 336 L CA -0.640 54.226 54.840 0.044 0.000 0.806 336 L CB 1.551 43.533 42.059 -0.128 0.000 1.146 336 L HN -0.201 nan 8.230 nan 0.000 0.447 337 V N -0.348 119.591 119.914 0.041 0.000 3.141 337 V HA 0.536 4.656 4.120 0.001 0.000 0.312 337 V C -0.613 175.504 176.094 0.038 0.000 1.157 337 V CA -1.222 61.090 62.300 0.019 0.000 1.041 337 V CB 1.811 33.644 31.823 0.017 0.000 1.071 337 V HN 0.799 nan 8.190 nan 0.000 0.441 338 K N 1.435 121.853 120.400 0.031 0.000 2.218 338 K HA 0.319 4.640 4.320 0.001 0.000 0.276 338 K C -0.269 176.381 176.600 0.083 0.000 1.022 338 K CA -0.317 56.005 56.287 0.057 0.000 0.946 338 K CB 0.899 33.424 32.500 0.041 0.000 1.000 338 K HN 0.741 nan 8.250 nan 0.000 0.468 339 N N 4.086 122.860 118.700 0.125 0.000 2.406 339 N HA 0.104 4.844 4.740 0.001 0.000 0.251 339 N C -1.768 173.807 175.510 0.108 0.000 1.069 339 N CA -2.237 50.916 53.050 0.172 0.000 0.947 339 N CB 1.126 39.761 38.487 0.246 0.000 1.111 339 N HN 0.512 nan 8.380 nan 0.000 0.497 340 P HA -0.034 nan 4.420 nan 0.000 0.233 340 P C 0.275 177.437 177.300 -0.229 0.000 1.167 340 P CA 0.853 63.851 63.100 -0.170 0.000 0.770 340 P CB 0.055 31.556 31.700 -0.332 0.000 0.837 341 Y N 0.090 120.438 120.300 0.080 0.000 2.511 341 Y HA 0.096 4.647 4.550 0.001 0.000 0.279 341 Y C 1.549 177.504 175.900 0.091 0.000 1.157 341 Y CA -0.164 57.982 58.100 0.075 0.000 1.300 341 Y CB -0.027 38.474 38.460 0.068 0.000 1.052 341 Y HN -0.166 nan 8.280 nan 0.000 0.529 342 V N -2.996 117.050 119.914 0.219 0.000 3.001 342 V HA 0.552 4.672 4.120 0.001 0.000 0.314 342 V C -0.476 175.718 176.094 0.165 0.000 1.099 342 V CA -1.819 60.599 62.300 0.198 0.000 0.989 342 V CB 2.185 34.146 31.823 0.230 0.000 1.040 342 V HN -0.111 nan 8.190 nan 0.000 0.434 343 K N 1.449 121.953 120.400 0.173 0.000 2.127 343 K HA 0.868 5.189 4.320 0.001 0.000 0.240 343 K C -0.253 176.484 176.600 0.228 0.000 1.024 343 K CA -0.085 56.305 56.287 0.172 0.000 0.918 343 K CB 1.504 34.101 32.500 0.162 0.000 1.108 343 K HN 1.164 nan 8.250 nan 0.000 0.485 344 A N 0.466 123.423 122.820 0.228 0.000 2.498 344 A HA 0.462 4.782 4.320 0.001 0.000 0.298 344 A C -0.388 177.368 177.584 0.287 0.000 1.075 344 A CA -0.775 51.430 52.037 0.280 0.000 0.714 344 A CB 1.263 20.400 19.000 0.227 0.000 1.299 344 A HN 0.714 nan 8.150 nan 0.000 0.407 345 S N 0.147 116.051 115.700 0.341 0.000 2.626 345 S HA 0.168 4.638 4.470 0.001 0.000 0.257 345 S C 0.125 174.744 174.600 0.031 0.000 1.288 345 S CA 0.430 58.758 58.200 0.213 0.000 0.980 345 S CB 0.294 63.488 63.200 -0.011 0.000 0.975 345 S HN 0.557 nan 8.310 nan 0.000 0.577 346 D N -0.417 119.927 120.400 -0.093 0.000 2.348 346 D HA 0.020 4.660 4.640 0.001 0.000 0.216 346 D C 0.599 176.462 176.300 -0.727 0.000 0.970 346 D CA 0.769 54.545 54.000 -0.373 0.000 0.889 346 D CB -0.047 40.433 40.800 -0.533 0.000 0.912 346 D HN 0.647 nan 8.370 nan 0.000 0.524 347 W N 0.932 121.875 121.300 -0.594 0.000 3.325 347 W HA 0.054 4.714 4.660 0.001 0.000 0.370 347 W C -0.048 176.368 176.519 -0.172 0.000 1.169 347 W CA -0.425 56.484 57.345 -0.726 0.000 1.874 347 W CB 0.400 29.423 29.460 -0.729 0.000 1.076 347 W HN -0.059 nan 8.180 nan 0.000 0.684 348 D N -1.426 119.035 120.400 0.102 0.000 3.068 348 D HA -0.165 4.476 4.640 0.001 0.000 0.218 348 D C -0.571 176.019 176.300 0.483 0.000 1.145 348 D CA 1.040 55.204 54.000 0.273 0.000 0.896 348 D CB -1.662 39.313 40.800 0.292 0.000 1.105 348 D HN 0.107 nan 8.370 nan 0.000 0.423 349 W N 2.206 123.602 121.300 0.161 0.000 2.358 349 W HA 0.379 5.040 4.660 0.001 0.000 0.307 349 W C 1.197 177.863 176.519 0.245 0.000 1.203 349 W CA -0.618 56.842 57.345 0.192 0.000 1.279 349 W CB 0.161 29.711 29.460 0.151 0.000 1.264 349 W HN -0.092 nan 8.180 nan 0.000 0.474 350 Q N 2.661 122.702 119.800 0.402 0.000 2.337 350 Q HA 0.203 4.544 4.340 0.001 0.000 0.270 350 Q C -0.122 176.129 176.000 0.419 0.000 1.002 350 Q CA 0.196 56.208 55.803 0.347 0.000 0.888 350 Q CB 0.956 29.850 28.738 0.259 0.000 1.222 350 Q HN 0.355 nan 8.270 nan 0.000 0.400 351 I N 2.572 123.398 120.570 0.426 0.000 2.291 351 I HA 0.118 4.288 4.170 0.001 0.000 0.290 351 I C -0.351 175.974 176.117 0.347 0.000 1.050 351 I CA -0.103 61.496 61.300 0.498 0.000 1.245 351 I CB 0.748 39.039 38.000 0.484 0.000 1.405 351 I HN 0.504 nan 8.210 nan 0.000 0.478 352 D N 8.840 129.458 120.400 0.364 0.000 2.517 352 D HA 0.266 4.906 4.640 0.001 0.000 0.263 352 D C -2.044 174.375 176.300 0.198 0.000 1.233 352 D CA -1.812 52.349 54.000 0.269 0.000 0.849 352 D CB 1.533 42.517 40.800 0.308 0.000 1.261 352 D HN 0.088 nan 8.370 nan 0.000 0.516 353 P HA -0.112 nan 4.420 nan 0.000 0.219 353 P C 1.375 178.548 177.300 -0.212 0.000 1.150 353 P CA 0.785 63.519 63.100 -0.609 0.000 0.814 353 P CB 0.358 31.639 31.700 -0.698 0.000 0.787 354 Q N -0.071 119.689 119.800 -0.066 0.000 2.226 354 Q HA -0.086 4.255 4.340 0.001 0.000 0.204 354 Q C 2.113 178.147 176.000 0.056 0.000 0.975 354 Q CA 1.590 57.386 55.803 -0.011 0.000 0.866 354 Q CB -0.979 27.764 28.738 0.008 0.000 0.915 354 Q HN 0.180 nan 8.270 nan 0.000 0.440 355 G N 0.871 109.763 108.800 0.153 0.000 2.470 355 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 355 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 355 G C 1.257 176.135 174.900 -0.037 0.000 1.121 355 G CA 0.752 46.011 45.100 0.264 0.000 0.766 355 G HN 0.397 nan 8.290 nan 0.000 0.553 356 L N 0.357 121.333 121.223 -0.412 0.000 2.109 356 L HA 0.212 4.552 4.340 0.001 0.000 0.207 356 L C 2.626 179.406 176.870 -0.151 0.000 1.086 356 L CA 1.737 56.199 54.840 -0.631 0.000 0.760 356 L CB -0.487 41.268 42.059 -0.506 0.000 0.910 356 L HN 0.219 nan 8.230 nan 0.000 0.437 357 R N -1.736 118.729 120.500 -0.059 0.000 2.081 357 R HA -0.253 4.087 4.340 0.001 0.000 0.235 357 R C 2.410 178.732 176.300 0.037 0.000 1.131 357 R CA 1.875 57.977 56.100 0.003 0.000 0.960 357 R CB -0.670 29.633 30.300 0.005 0.000 0.856 357 R HN 0.525 nan 8.270 nan 0.000 0.436 358 Y N 0.600 120.876 120.300 -0.041 0.000 2.128 358 Y HA -0.260 4.291 4.550 0.000 0.000 0.284 358 Y C 2.115 177.988 175.900 -0.044 0.000 1.154 358 Y CA 1.974 60.063 58.100 -0.018 0.000 1.149 358 Y CB -0.407 38.071 38.460 0.030 0.000 0.976 358 Y HN 0.197 nan 8.280 nan 0.000 0.505 359 A N 0.369 123.156 122.820 -0.056 0.000 1.902 359 A HA -0.162 4.158 4.320 0.001 0.000 0.217 359 A C 2.263 179.698 177.584 -0.250 0.000 1.181 359 A CA 1.847 53.711 52.037 -0.287 0.000 0.623 359 A CB -1.151 17.722 19.000 -0.212 0.000 0.818 359 A HN 0.583 nan 8.150 nan 0.000 0.443 360 L N -0.255 120.950 121.223 -0.030 0.000 2.046 360 L HA -0.199 4.141 4.340 0.001 0.000 0.208 360 L C 2.408 179.291 176.870 0.022 0.000 1.077 360 L CA 1.280 56.185 54.840 0.109 0.000 0.747 360 L CB -0.565 41.584 42.059 0.150 0.000 0.896 360 L HN 0.445 nan 8.230 nan 0.000 0.432 361 N N -0.942 117.715 118.700 -0.073 0.000 2.188 361 N HA -0.222 4.518 4.740 0.001 0.000 0.184 361 N C 1.658 177.045 175.510 -0.206 0.000 1.018 361 N CA 1.429 54.405 53.050 -0.123 0.000 0.858 361 N CB -0.156 38.255 38.487 -0.127 0.000 0.989 361 N HN 0.414 nan 8.380 nan 0.000 0.426 362 W N 1.287 122.269 121.300 -0.530 0.000 2.379 362 W HA -0.077 4.583 4.660 0.000 0.000 0.307 362 W C 1.762 177.999 176.519 -0.471 0.000 1.200 362 W CA 1.048 58.014 57.345 -0.631 0.000 1.297 362 W CB -0.474 28.426 29.460 -0.933 0.000 1.140 362 W HN -0.111 nan 8.180 nan 0.000 0.507 363 F N 0.514 120.424 119.950 -0.068 0.000 2.134 363 F HA -0.216 4.312 4.527 0.001 0.000 0.299 363 F C 2.556 178.213 175.800 -0.238 0.000 1.097 363 F CA 2.043 59.990 58.000 -0.089 0.000 1.264 363 F CB -1.396 37.613 39.000 0.014 0.000 1.001 363 F HN -0.249 nan 8.300 nan 0.000 0.479 364 T N -0.756 113.780 114.554 -0.031 0.000 2.708 364 T HA -0.117 4.233 4.350 0.001 0.000 0.266 364 T C 0.688 175.110 174.700 -0.463 0.000 1.037 364 T CA 1.108 63.117 62.100 -0.151 0.000 1.146 364 T CB -0.396 68.425 68.868 -0.078 0.000 0.865 364 T HN 0.013 nan 8.240 nan 0.000 0.435 368 H N 0.012 119.135 119.070 0.089 0.000 2.741 368 H HA -0.146 4.410 4.556 0.001 0.000 0.305 368 H C -0.462 174.909 175.328 0.072 0.000 1.169 368 H CA 1.051 57.135 56.048 0.061 0.000 1.144 368 H CB -1.603 28.187 29.762 0.047 0.000 1.397 368 H HN 0.205 nan 8.280 nan 0.000 0.409 369 L N -0.118 121.191 121.223 0.144 0.000 2.322 369 L HA 0.536 4.877 4.340 0.001 0.000 0.269 369 L C -1.840 175.088 176.870 0.097 0.000 1.012 369 L CA -2.278 52.628 54.840 0.110 0.000 0.815 369 L CB 1.474 43.580 42.059 0.078 0.000 1.295 369 L HN -0.147 nan 8.230 nan 0.000 0.438 370 P HA 0.203 nan 4.420 nan 0.000 0.269 370 P C -1.126 176.242 177.300 0.113 0.000 1.215 370 P CA 0.042 63.183 63.100 0.068 0.000 0.780 370 P CB 0.512 32.226 31.700 0.024 0.000 0.898 371 L N 1.849 123.130 121.223 0.097 0.000 2.323 371 L HA 0.599 4.939 4.340 0.001 0.000 0.265 371 L C -0.427 176.532 176.870 0.148 0.000 1.012 371 L CA -0.750 54.205 54.840 0.192 0.000 0.820 371 L CB 1.693 43.926 42.059 0.291 0.000 1.334 371 L HN 0.335 nan 8.230 nan 0.000 0.427 372 F N 2.197 122.164 119.950 0.028 0.000 2.617 372 F HA 0.478 5.005 4.527 0.001 0.000 0.325 372 F C -0.383 175.237 175.800 -0.300 0.000 1.179 372 F CA -0.794 57.107 58.000 -0.166 0.000 0.965 372 F CB 1.498 40.394 39.000 -0.173 0.000 1.232 372 F HN 0.289 nan 8.300 nan 0.000 0.461 373 I N 7.396 127.965 120.570 -0.001 0.000 2.389 373 I HA 0.028 4.198 4.170 0.001 0.000 0.295 373 I C 1.001 176.946 176.117 -0.287 0.000 1.117 373 I CA -0.080 60.984 61.300 -0.392 0.000 1.317 373 I CB 0.999 38.921 38.000 -0.129 0.000 1.431 373 I HN 0.544 nan 8.210 nan 0.000 0.521 374 V N 1.594 121.258 119.914 -0.417 0.000 3.621 374 V HA 0.353 4.474 4.120 0.001 0.000 0.285 374 V C 0.435 176.369 176.094 -0.267 0.000 1.346 374 V CA 0.315 62.351 62.300 -0.440 0.000 1.104 374 V CB -0.694 30.827 31.823 -0.504 0.000 0.913 374 V HN 0.710 nan 8.190 nan 0.000 0.432 375 E N 0.894 120.939 120.200 -0.260 0.000 2.352 375 E HA 0.627 4.977 4.350 0.001 0.000 0.280 375 E C -1.495 174.898 176.600 -0.345 0.000 0.930 375 E CA -0.544 55.740 56.400 -0.193 0.000 0.765 375 E CB 2.053 31.660 29.700 -0.154 0.000 1.219 375 E HN 0.343 nan 8.360 nan 0.000 0.434 376 N N 0.630 119.176 118.700 -0.255 0.000 2.647 376 N HA 0.610 5.351 4.740 0.001 0.000 0.259 376 N C -1.633 173.980 175.510 0.173 0.000 1.098 376 N CA -0.152 52.805 53.050 -0.156 0.000 0.984 376 N CB 2.153 40.717 38.487 0.128 0.000 1.683 376 N HN 0.681 nan 8.380 nan 0.000 0.501 377 G N 0.643 109.724 108.800 0.469 0.000 2.368 377 G HA2 0.407 4.368 3.960 0.001 0.000 0.293 377 G HA3 0.407 4.368 3.960 0.001 0.000 0.293 377 G C -2.328 172.788 174.900 0.360 0.000 1.467 377 G CA -0.782 44.644 45.100 0.544 0.000 0.804 377 G HN 0.372 nan 8.290 nan 0.000 0.535 378 F N 1.808 121.702 119.950 -0.093 0.000 2.434 378 F HA 0.651 5.178 4.527 0.001 0.000 0.355 378 F C 0.558 176.015 175.800 -0.571 0.000 1.115 378 F CA -0.612 57.072 58.000 -0.526 0.000 1.010 378 F CB 1.433 40.069 39.000 -0.607 0.000 1.234 378 F HN 0.692 nan 8.300 nan 0.000 0.439 379 G N 3.983 111.947 108.800 -1.394 0.000 2.355 379 G HA2 0.590 4.550 3.960 0.001 0.000 0.276 379 G HA3 0.590 4.550 3.960 0.001 0.000 0.276 379 G C -1.066 173.063 174.900 -1.285 0.000 1.198 379 G CA 0.143 44.164 45.100 -1.797 0.000 0.876 379 G HN 1.031 nan 8.290 nan 0.000 0.478 380 A N 2.630 124.977 122.820 -0.788 0.000 2.612 380 A HA 0.625 4.946 4.320 0.001 0.000 0.293 380 A C -0.569 176.957 177.584 -0.096 0.000 1.075 380 A CA -0.755 51.080 52.037 -0.336 0.000 0.680 380 A CB 1.120 19.958 19.000 -0.269 0.000 1.279 380 A HN 0.568 nan 8.150 nan 0.000 0.411 381 I N 2.064 122.647 120.570 0.023 0.000 2.556 381 I HA 0.189 4.359 4.170 0.001 0.000 0.284 381 I C -0.451 175.693 176.117 0.046 0.000 1.114 381 I CA 0.311 61.639 61.300 0.047 0.000 1.418 381 I CB 0.320 38.328 38.000 0.014 0.000 1.394 381 I HN 0.474 nan 8.210 nan 0.000 0.552 382 D N 5.343 125.827 120.400 0.140 0.000 2.185 382 D HA 0.358 4.998 4.640 0.001 0.000 0.247 382 D C -0.181 176.214 176.300 0.159 0.000 1.027 382 D CA -0.337 53.797 54.000 0.223 0.000 0.861 382 D CB 1.854 42.837 40.800 0.306 0.000 1.202 382 D HN 0.441 nan 8.370 nan 0.000 0.453 383 Q N 1.214 121.090 119.800 0.127 0.000 2.333 383 Q HA 0.474 4.815 4.340 0.001 0.000 0.267 383 Q C -1.326 174.677 176.000 0.005 0.000 1.012 383 Q CA -0.838 55.000 55.803 0.059 0.000 0.824 383 Q CB 1.696 30.467 28.738 0.055 0.000 1.290 383 Q HN 0.189 nan 8.270 nan 0.000 0.449 384 V N 4.404 124.266 119.914 -0.087 0.000 2.488 384 V HA 0.156 4.277 4.120 0.001 0.000 0.277 384 V C 0.324 176.397 176.094 -0.035 0.000 1.046 384 V CA -0.362 61.853 62.300 -0.141 0.000 0.986 384 V CB 1.014 32.676 31.823 -0.268 0.000 0.989 384 V HN 0.791 nan 8.190 nan 0.000 0.475 385 E N 3.075 123.291 120.200 0.026 0.000 2.385 385 E HA 0.373 4.723 4.350 0.001 0.000 0.254 385 E C 1.393 178.002 176.600 0.015 0.000 1.228 385 E CA 0.112 56.533 56.400 0.034 0.000 0.956 385 E CB 0.778 30.516 29.700 0.064 0.000 1.116 385 E HN 0.617 nan 8.360 nan 0.000 0.507 386 A N 1.085 123.907 122.820 0.003 0.000 2.024 386 A HA -0.202 4.118 4.320 0.001 0.000 0.220 386 A C 1.196 178.788 177.584 0.013 0.000 1.164 386 A CA 2.042 54.080 52.037 0.002 0.000 0.643 386 A CB -0.540 18.457 19.000 -0.006 0.000 0.806 386 A HN 0.550 nan 8.150 nan 0.000 0.451 387 D N -1.659 118.763 120.400 0.038 0.000 2.328 387 D HA 0.362 5.002 4.640 0.001 0.000 0.226 387 D C 0.996 177.312 176.300 0.027 0.000 1.066 387 D CA 0.783 54.811 54.000 0.046 0.000 0.861 387 D CB -0.797 40.058 40.800 0.092 0.000 0.912 387 D HN 0.914 nan 8.370 nan 0.000 0.521 391 H N 4.019 123.101 119.070 0.021 0.000 2.726 391 H HA 0.196 4.752 4.556 0.001 0.000 0.244 391 H C -0.350 174.932 175.328 -0.076 0.000 1.669 391 H CA -0.358 55.691 56.048 0.001 0.000 1.293 391 H CB 0.606 30.382 29.762 0.024 0.000 1.640 391 H HN 0.805 nan 8.280 nan 0.000 0.553 392 D N 1.802 122.093 120.400 -0.182 0.000 2.845 392 D HA -0.075 4.565 4.640 0.001 0.000 0.235 392 D C 0.908 176.758 176.300 -0.749 0.000 1.158 392 D CA -0.452 53.083 54.000 -0.774 0.000 0.990 392 D CB 0.020 40.494 40.800 -0.543 0.000 1.094 392 D HN 0.463 nan 8.370 nan 0.000 0.486 393 D N 0.723 120.864 120.400 -0.433 0.000 2.218 393 D HA -0.279 4.362 4.640 0.001 0.000 0.204 393 D C 1.707 177.866 176.300 -0.236 0.000 0.976 393 D CA 0.775 54.631 54.000 -0.241 0.000 0.853 393 D CB -0.800 39.972 40.800 -0.048 0.000 0.939 393 D HN 0.540 nan 8.370 nan 0.000 0.481 394 Y N 0.756 121.062 120.300 0.012 0.000 2.224 394 Y HA 0.012 4.562 4.550 0.001 0.000 0.289 394 Y C 2.713 178.557 175.900 -0.093 0.000 1.146 394 Y CA 0.958 59.044 58.100 -0.024 0.000 1.182 394 Y CB -0.911 37.608 38.460 0.099 0.000 0.983 394 Y HN -0.106 nan 8.280 nan 0.000 0.524 395 R N 0.986 121.354 120.500 -0.220 0.000 2.075 395 R HA -0.010 4.331 4.340 0.001 0.000 0.226 395 R C 2.098 178.329 176.300 -0.116 0.000 1.114 395 R CA 1.446 57.544 56.100 -0.004 0.000 0.972 395 R CB -0.343 29.951 30.300 -0.009 0.000 0.869 395 R HN 0.439 nan 8.270 nan 0.000 0.437 396 I N 1.355 121.708 120.570 -0.361 0.000 2.163 396 I HA -0.323 3.848 4.170 0.001 0.000 0.243 396 I C 1.621 177.435 176.117 -0.505 0.000 1.085 396 I CA 1.488 62.311 61.300 -0.794 0.000 1.347 396 I CB -0.334 37.113 38.000 -0.921 0.000 1.044 396 I HN 0.226 nan 8.210 nan 0.000 0.408 397 D N -0.090 120.161 120.400 -0.247 0.000 2.104 397 D HA -0.246 4.395 4.640 0.001 0.000 0.194 397 D C 1.925 178.235 176.300 0.017 0.000 0.994 397 D CA 1.447 55.392 54.000 -0.093 0.000 0.830 397 D CB -0.470 40.299 40.800 -0.052 0.000 0.959 397 D HN 0.397 nan 8.370 nan 0.000 0.452 398 Y N 1.204 121.436 120.300 -0.113 0.000 2.114 398 Y HA -0.185 4.365 4.550 0.001 0.000 0.284 398 Y C 2.249 178.325 175.900 0.294 0.000 1.143 398 Y CA 1.472 59.592 58.100 0.032 0.000 1.135 398 Y CB -0.328 38.021 38.460 -0.186 0.000 0.980 398 Y HN -0.090 nan 8.280 nan 0.000 0.499 399 L N -0.449 121.044 121.223 0.450 0.000 2.056 399 L HA -0.151 4.189 4.340 0.001 0.000 0.207 399 L C 2.762 179.957 176.870 0.541 0.000 1.078 399 L CA 1.255 56.437 54.840 0.570 0.000 0.749 399 L CB -1.242 41.230 42.059 0.687 0.000 0.901 399 L HN 0.427 nan 8.230 nan 0.000 0.433 400 G N -0.342 108.720 108.800 0.437 0.000 2.440 400 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 400 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 400 G C 1.778 176.828 174.900 0.249 0.000 1.154 400 G CA 0.836 46.217 45.100 0.469 0.000 0.767 400 G HN 0.466 nan 8.290 nan 0.000 0.552 401 A N 0.478 123.386 122.820 0.147 0.000 1.940 401 A HA -0.094 4.227 4.320 0.001 0.000 0.219 401 A C 2.143 179.691 177.584 -0.060 0.000 1.176 401 A CA 2.113 54.158 52.037 0.013 0.000 0.631 401 A CB -0.639 18.321 19.000 -0.067 0.000 0.814 401 A HN 0.492 nan 8.150 nan 0.000 0.446 402 H N -0.662 118.405 119.070 -0.006 0.000 2.372 402 H HA 0.119 4.675 4.556 0.001 0.000 0.301 402 H C 1.902 177.222 175.328 -0.013 0.000 1.065 402 H CA 1.462 57.511 56.048 0.001 0.000 1.364 402 H CB -0.177 29.617 29.762 0.054 0.000 1.406 402 H HN 0.442 nan 8.280 nan 0.000 0.521 403 I N 0.548 121.192 120.570 0.123 0.000 2.208 403 I HA -0.292 3.878 4.170 0.001 0.000 0.245 403 I C 2.414 178.528 176.117 -0.005 0.000 1.097 403 I CA 1.339 62.628 61.300 -0.017 0.000 1.363 403 I CB -0.203 37.869 38.000 0.120 0.000 1.051 403 I HN 0.196 nan 8.210 nan 0.000 0.413 404 K N 0.800 121.222 120.400 0.036 0.000 2.063 404 K HA -0.155 4.166 4.320 0.001 0.000 0.208 404 K C 0.995 177.581 176.600 -0.025 0.000 1.048 404 K CA 1.115 57.408 56.287 0.010 0.000 0.928 404 K CB 0.136 32.648 32.500 0.020 0.000 0.713 404 K HN 0.177 nan 8.250 nan 0.000 0.442 408 K N 2.001 122.371 120.400 -0.050 0.000 2.063 408 K HA -0.068 4.252 4.320 0.001 0.000 0.208 408 K C 2.068 178.650 176.600 -0.030 0.000 1.048 408 K CA 1.833 58.099 56.287 -0.036 0.000 0.928 408 K CB -0.134 32.350 32.500 -0.027 0.000 0.713 408 K HN 0.423 nan 8.250 nan 0.000 0.442 409 A N 0.961 123.766 122.820 -0.025 0.000 1.908 409 A HA -0.136 4.185 4.320 0.001 0.000 0.218 409 A C 2.373 179.949 177.584 -0.014 0.000 1.181 409 A CA 1.530 53.561 52.037 -0.010 0.000 0.627 409 A CB -0.595 18.412 19.000 0.011 0.000 0.818 409 A HN 0.078 nan 8.150 nan 0.000 0.445 410 V N 0.049 119.944 119.914 -0.032 0.000 2.283 410 V HA -0.194 3.927 4.120 0.001 0.000 0.243 410 V C 2.345 178.415 176.094 -0.040 0.000 1.039 410 V CA 2.394 64.671 62.300 -0.039 0.000 1.016 410 V CB -0.703 31.073 31.823 -0.080 0.000 0.650 410 V HN 0.677 nan 8.190 nan 0.000 0.449 411 D N -0.307 120.064 120.400 -0.049 0.000 2.123 411 D HA -0.133 4.508 4.640 0.001 0.000 0.200 411 D C 2.133 178.415 176.300 -0.029 0.000 0.976 411 D CA 1.365 55.339 54.000 -0.042 0.000 0.831 411 D CB 0.114 40.886 40.800 -0.047 0.000 0.974 411 D HN 0.543 nan 8.370 nan 0.000 0.469 412 E N -0.824 119.361 120.200 -0.025 0.000 2.251 412 E HA 0.012 4.362 4.350 0.001 0.000 0.194 412 E C 0.825 177.416 176.600 -0.016 0.000 0.964 412 E CA 0.549 56.937 56.400 -0.019 0.000 0.868 412 E CB 0.369 30.058 29.700 -0.018 0.000 0.828 412 E HN 0.233 nan 8.360 nan 0.000 0.481 413 D N -0.687 119.704 120.400 -0.015 0.000 2.392 413 D HA 0.087 4.728 4.640 0.001 0.000 0.206 413 D C 1.079 177.374 176.300 -0.009 0.000 1.046 413 D CA 0.777 54.769 54.000 -0.013 0.000 0.865 413 D CB 0.910 41.702 40.800 -0.014 0.000 0.969 413 D HN 0.234 nan 8.370 nan 0.000 0.509 414 G N 1.530 110.325 108.800 -0.008 0.000 2.147 414 G HA2 -0.252 3.708 3.960 0.001 0.000 0.244 414 G HA3 -0.252 3.708 3.960 0.001 0.000 0.244 414 G C 0.570 175.473 174.900 0.006 0.000 1.005 414 G CA 0.477 45.575 45.100 -0.003 0.000 0.713 414 G HN 0.470 nan 8.290 nan 0.000 0.515 415 V N -2.409 117.510 119.914 0.010 0.000 2.963 415 V HA 0.571 4.691 4.120 0.001 0.000 0.306 415 V C 0.470 176.581 176.094 0.029 0.000 1.077 415 V CA -0.422 61.894 62.300 0.027 0.000 1.124 415 V CB 1.260 33.111 31.823 0.047 0.000 0.987 415 V HN 0.337 nan 8.190 nan 0.000 0.487 416 E N 3.284 123.507 120.200 0.038 0.000 2.044 416 E HA 0.475 4.825 4.350 0.001 0.000 0.282 416 E C -0.605 176.008 176.600 0.021 0.000 1.031 416 E CA -0.419 55.994 56.400 0.022 0.000 0.824 416 E CB 1.509 31.222 29.700 0.021 0.000 1.076 416 E HN 0.649 nan 8.360 nan 0.000 0.395 420 Y N 0.551 120.630 120.300 -0.369 0.000 2.313 420 Y HA 0.527 5.077 4.550 0.001 0.000 0.320 420 Y C -0.687 175.250 175.900 0.062 0.000 1.171 420 Y CA -0.191 57.893 58.100 -0.028 0.000 1.093 420 Y CB 1.989 40.499 38.460 0.084 0.000 1.224 420 Y HN 0.867 nan 8.280 nan 0.000 0.421 421 T N 4.777 119.086 114.554 -0.408 0.000 2.991 421 T HA 0.481 4.832 4.350 0.001 0.000 0.347 421 T C -3.100 171.311 174.700 -0.480 0.000 1.122 421 T CA -2.377 59.480 62.100 -0.405 0.000 1.062 421 T CB 1.195 69.862 68.868 -0.336 0.000 1.043 421 T HN 0.316 nan 8.240 nan 0.000 0.491 422 P HA -0.041 nan 4.420 nan 0.000 0.263 422 P C 0.056 177.254 177.300 -0.170 0.000 1.175 422 P CA -0.352 62.562 63.100 -0.310 0.000 0.761 422 P CB 0.446 32.029 31.700 -0.195 0.000 0.794 423 W N 3.812 124.968 121.300 -0.240 0.000 2.218 423 W HA 0.301 4.962 4.660 0.001 0.000 0.326 423 W C 0.593 176.949 176.519 -0.271 0.000 1.276 423 W CA 0.665 57.861 57.345 -0.247 0.000 1.210 423 W CB 0.580 29.908 29.460 -0.220 0.000 1.143 423 W HN 0.767 nan 8.180 nan 0.000 0.563 424 G N 3.707 111.576 108.800 -1.551 0.000 2.338 424 G HA2 -0.360 3.600 3.960 0.001 0.000 0.296 424 G HA3 -0.360 3.600 3.960 0.001 0.000 0.296 424 G C 0.805 175.430 174.900 -0.459 0.000 1.040 424 G CA 0.116 44.572 45.100 -1.073 0.000 1.004 424 G HN 1.081 nan 8.290 nan 0.000 0.509 425 C N -1.436 117.654 119.300 -0.350 0.000 2.419 425 C HA 0.392 4.852 4.460 0.001 0.000 0.281 425 C C 1.521 176.570 174.990 0.099 0.000 1.336 425 C CA 0.395 59.348 59.018 -0.108 0.000 1.770 425 C CB -0.744 27.115 27.740 0.198 0.000 1.929 425 C HN 0.798 nan 8.230 nan 0.000 0.509 426 I N 1.864 122.477 120.570 0.071 0.000 2.404 426 I HA 0.357 4.528 4.170 0.001 0.000 0.293 426 I C -0.999 175.105 176.117 -0.021 0.000 0.992 426 I CA -0.453 60.924 61.300 0.128 0.000 1.149 426 I CB 0.777 38.918 38.000 0.235 0.000 1.315 426 I HN 0.013 nan 8.210 nan 0.000 0.446 427 D N 7.553 127.945 120.400 -0.013 0.000 2.658 427 D HA 0.212 4.852 4.640 0.001 0.000 0.230 427 D C -0.437 175.815 176.300 -0.079 0.000 1.118 427 D CA 0.790 54.752 54.000 -0.064 0.000 0.848 427 D CB 0.462 41.187 40.800 -0.124 0.000 1.160 427 D HN 0.364 nan 8.370 nan 0.000 0.497 428 L N -0.515 120.663 121.223 -0.074 0.000 2.357 428 L HA 0.563 4.903 4.340 0.001 0.000 0.244 428 L C -0.636 176.230 176.870 -0.006 0.000 1.115 428 L CA -1.319 53.484 54.840 -0.061 0.000 0.919 428 L CB 0.189 42.170 42.059 -0.129 0.000 1.532 428 L HN 0.004 nan 8.230 nan 0.000 0.416 429 V N 1.685 121.606 119.914 0.012 0.000 2.479 429 V HA 0.424 4.545 4.120 0.001 0.000 0.281 429 V C 0.935 177.090 176.094 0.102 0.000 1.031 429 V CA 0.220 62.549 62.300 0.048 0.000 1.038 429 V CB 0.343 32.197 31.823 0.050 0.000 0.981 429 V HN 0.983 nan 8.190 nan 0.000 0.478 430 S N 4.802 120.561 115.700 0.100 0.000 2.593 430 S HA 0.521 4.991 4.470 0.001 0.000 0.269 430 S C 1.010 175.716 174.600 0.177 0.000 1.334 430 S CA 0.035 58.318 58.200 0.137 0.000 1.015 430 S CB 1.621 64.824 63.200 0.005 0.000 0.912 430 S HN 0.933 nan 8.310 nan 0.000 0.541 431 A N 2.795 125.747 122.820 0.219 0.000 1.843 431 A HA 0.345 4.666 4.320 0.001 0.000 0.213 431 A C 2.225 179.959 177.584 0.250 0.000 1.239 431 A CA 0.914 53.160 52.037 0.349 0.000 0.606 431 A CB -1.799 17.479 19.000 0.462 0.000 0.903 431 A HN 1.186 nan 8.150 nan 0.000 0.455 432 G N -0.732 108.047 108.800 -0.035 0.000 2.469 432 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 432 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 432 G C 1.548 176.391 174.900 -0.095 0.000 1.150 432 G CA 2.355 47.238 45.100 -0.362 0.000 0.763 432 G HN 0.834 nan 8.290 nan 0.000 0.561 433 T N -4.101 110.457 114.554 0.007 0.000 2.959 433 T HA 0.411 4.762 4.350 0.001 0.000 0.254 433 T C 1.785 176.535 174.700 0.084 0.000 1.003 433 T CA 0.906 63.042 62.100 0.060 0.000 0.950 433 T CB 0.415 69.344 68.868 0.102 0.000 1.090 433 T HN 1.430 nan 8.240 nan 0.000 0.503 434 G N 1.721 110.578 108.800 0.095 0.000 2.198 434 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 434 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 434 G C -0.213 174.734 174.900 0.078 0.000 1.025 434 G CA 0.411 45.568 45.100 0.095 0.000 0.769 434 G HN 0.681 nan 8.290 nan 0.000 0.507 438 K N 2.798 123.084 120.400 -0.190 0.000 2.111 438 K HA 0.226 4.546 4.320 0.001 0.000 0.249 438 K C -0.781 175.476 176.600 -0.572 0.000 1.157 438 K CA -0.270 55.583 56.287 -0.724 0.000 1.048 438 K CB 0.386 32.170 32.500 -1.194 0.000 1.498 438 K HN 0.143 nan 8.250 nan 0.000 0.344 439 R N 2.252 122.492 120.500 -0.433 0.000 2.404 439 R HA 0.157 4.497 4.340 0.001 0.000 0.291 439 R C -0.196 175.877 176.300 -0.379 0.000 1.025 439 R CA -0.349 55.597 56.100 -0.257 0.000 0.991 439 R CB 0.734 30.995 30.300 -0.064 0.000 1.053 439 R HN 0.558 nan 8.270 nan 0.000 0.479 440 Y N -0.333 119.878 120.300 -0.149 0.000 2.430 440 Y HA 0.227 4.777 4.550 0.001 0.000 0.254 440 Y C 1.354 177.123 175.900 -0.218 0.000 1.088 440 Y CA -0.142 57.866 58.100 -0.153 0.000 1.267 440 Y CB 0.975 39.361 38.460 -0.124 0.000 1.204 440 Y HN 0.756 nan 8.280 nan 0.000 0.515 441 G N -0.866 107.917 108.800 -0.028 0.000 2.539 441 G HA2 0.167 4.128 3.960 0.001 0.000 0.258 441 G HA3 0.167 4.128 3.960 0.001 0.000 0.258 441 G C 0.048 174.905 174.900 -0.072 0.000 1.202 441 G CA -0.245 44.803 45.100 -0.085 0.000 0.851 441 G HN 0.156 nan 8.290 nan 0.000 0.556 442 F N -0.171 119.905 119.950 0.211 0.000 2.615 442 F HA 0.297 4.825 4.527 0.001 0.000 0.297 442 F C 1.083 177.110 175.800 0.378 0.000 1.124 442 F CA 0.197 58.372 58.000 0.291 0.000 1.451 442 F CB -0.021 39.155 39.000 0.293 0.000 1.103 442 F HN 0.077 nan 8.300 nan 0.000 0.569 443 I N -0.617 120.227 120.570 0.456 0.000 2.389 443 I HA 0.143 4.313 4.170 0.001 0.000 0.288 443 I C -0.820 175.447 176.117 0.250 0.000 0.999 443 I CA -1.054 60.465 61.300 0.365 0.000 1.129 443 I CB 1.196 39.407 38.000 0.352 0.000 1.288 443 I HN -0.152 nan 8.210 nan 0.000 0.444 444 Y N 7.074 127.440 120.300 0.110 0.000 2.359 444 Y HA 0.450 5.001 4.550 0.001 0.000 0.330 444 Y C -0.499 175.431 175.900 0.050 0.000 1.143 444 Y CA -0.095 58.047 58.100 0.070 0.000 1.318 444 Y CB 0.933 39.427 38.460 0.058 0.000 1.234 444 Y HN 0.252 nan 8.280 nan 0.000 0.522 445 V N 6.077 125.708 119.914 -0.471 0.000 2.448 445 V HA 0.103 4.224 4.120 0.001 0.000 0.295 445 V C -0.644 175.147 176.094 -0.504 0.000 1.025 445 V CA -1.024 61.083 62.300 -0.322 0.000 0.859 445 V CB 1.568 33.270 31.823 -0.202 0.000 0.988 445 V HN 0.723 nan 8.190 nan 0.000 0.431 446 D N 4.732 125.035 120.400 -0.161 0.000 2.545 446 D HA 0.220 4.860 4.640 0.001 0.000 0.227 446 D C -0.112 176.163 176.300 -0.042 0.000 1.150 446 D CA 0.498 54.485 54.000 -0.022 0.000 1.046 446 D CB -0.142 40.734 40.800 0.126 0.000 1.098 446 D HN 0.567 nan 8.370 nan 0.000 0.502 447 K N 2.186 122.527 120.400 -0.098 0.000 2.543 447 K HA 0.276 4.597 4.320 0.001 0.000 0.255 447 K C -1.621 174.960 176.600 -0.032 0.000 0.934 447 K CA -0.855 55.411 56.287 -0.035 0.000 0.810 447 K CB 1.269 33.756 32.500 -0.021 0.000 1.315 447 K HN 0.235 nan 8.250 nan 0.000 0.433 448 D N 0.636 121.038 120.400 0.005 0.000 2.621 448 D HA 0.197 4.837 4.640 0.001 0.000 0.255 448 D C 0.113 176.425 176.300 0.021 0.000 1.122 448 D CA -0.413 53.594 54.000 0.011 0.000 1.096 448 D CB 0.692 41.501 40.800 0.014 0.000 1.282 448 D HN 0.395 nan 8.370 nan 0.000 0.619 449 D N -0.772 119.636 120.400 0.015 0.000 2.378 449 D HA -0.044 4.596 4.640 0.001 0.000 0.227 449 D C 0.470 176.712 176.300 -0.097 0.000 1.012 449 D CA 0.557 54.572 54.000 0.024 0.000 0.905 449 D CB 0.399 41.219 40.800 0.033 0.000 0.895 449 D HN 0.477 nan 8.370 nan 0.000 0.532 450 E N -0.503 119.613 120.200 -0.140 0.000 2.476 450 E HA 0.168 4.518 4.350 0.001 0.000 0.199 450 E C 1.100 177.523 176.600 -0.295 0.000 1.021 450 E CA -0.013 56.217 56.400 -0.285 0.000 0.907 450 E CB 0.892 30.490 29.700 -0.170 0.000 0.974 450 E HN 0.183 nan 8.360 nan 0.000 0.489 451 G N 2.377 111.121 108.800 -0.094 0.000 2.136 451 G HA2 -0.271 3.690 3.960 0.001 0.000 0.242 451 G HA3 -0.271 3.690 3.960 0.001 0.000 0.242 451 G C 0.021 174.940 174.900 0.032 0.000 0.989 451 G CA 0.191 45.322 45.100 0.052 0.000 0.682 451 G HN 0.098 nan 8.290 nan 0.000 0.522 452 K N -0.202 120.199 120.400 0.002 0.000 2.156 452 K HA 0.734 5.054 4.320 0.001 0.000 0.250 452 K C 0.463 177.078 176.600 0.025 0.000 0.955 452 K CA -0.039 56.256 56.287 0.013 0.000 0.855 452 K CB 2.040 34.538 32.500 -0.003 0.000 1.101 452 K HN 1.235 nan 8.250 nan 0.000 0.434 453 G N -0.416 108.404 108.800 0.033 0.000 2.339 453 G HA2 -0.127 3.833 3.960 0.001 0.000 0.381 453 G HA3 -0.127 3.833 3.960 0.001 0.000 0.381 453 G C 0.328 175.256 174.900 0.047 0.000 1.400 453 G CA -0.221 44.904 45.100 0.041 0.000 1.002 453 G HN 0.511 nan 8.290 nan 0.000 0.633 454 T N -1.089 113.499 114.554 0.055 0.000 3.067 454 T HA 0.273 4.624 4.350 0.001 0.000 0.261 454 T C 1.901 176.645 174.700 0.072 0.000 1.110 454 T CA 1.410 63.547 62.100 0.063 0.000 1.113 454 T CB -0.213 68.694 68.868 0.065 0.000 0.917 454 T HN 1.655 nan 8.240 nan 0.000 0.499 455 L N -0.492 120.758 121.223 0.046 0.000 4.884 455 L HA -0.211 4.129 4.340 0.001 0.000 0.430 455 L C 0.650 177.526 176.870 0.011 0.000 1.087 455 L CA 0.925 55.766 54.840 0.002 0.000 1.033 455 L CB -1.827 40.237 42.059 0.008 0.000 2.030 455 L HN 0.611 nan 8.230 nan 0.000 0.762 456 K N 1.022 121.465 120.400 0.071 0.000 2.414 456 K HA 0.410 4.730 4.320 0.001 0.000 0.272 456 K C 0.182 176.825 176.600 0.072 0.000 0.993 456 K CA -0.349 55.994 56.287 0.092 0.000 0.964 456 K CB 0.688 33.241 32.500 0.088 0.000 0.925 456 K HN -0.023 nan 8.250 nan 0.000 0.487 457 R N 1.019 121.561 120.500 0.071 0.000 2.428 457 R HA 0.294 4.634 4.340 0.001 0.000 0.294 457 R C -0.890 175.449 176.300 0.065 0.000 1.000 457 R CA -0.264 55.877 56.100 0.067 0.000 0.960 457 R CB 1.765 32.096 30.300 0.052 0.000 1.076 457 R HN 0.940 nan 8.270 nan 0.000 0.475 458 S N 1.725 117.484 115.700 0.099 0.000 2.546 458 S HA 0.605 5.076 4.470 0.001 0.000 0.272 458 S C -2.919 171.694 174.600 0.021 0.000 1.140 458 S CA -1.839 56.380 58.200 0.032 0.000 0.920 458 S CB 2.213 65.444 63.200 0.052 0.000 1.083 458 S HN 0.234 nan 8.310 nan 0.000 0.476 459 P HA 0.281 nan 4.420 nan 0.000 0.268 459 P C -0.499 176.803 177.300 0.003 0.000 1.205 459 P CA -0.263 62.715 63.100 -0.203 0.000 0.771 459 P CB 0.400 31.647 31.700 -0.755 0.000 0.858 460 K N 1.585 122.090 120.400 0.173 0.000 2.209 460 K HA 0.247 4.567 4.320 0.001 0.000 0.238 460 K C 1.071 177.743 176.600 0.120 0.000 1.028 460 K CA -0.827 55.534 56.287 0.123 0.000 0.935 460 K CB 0.193 32.805 32.500 0.187 0.000 1.162 460 K HN 0.174 nan 8.250 nan 0.000 0.485 461 L N 1.551 122.771 121.223 -0.004 0.000 2.127 461 L HA -0.207 4.133 4.340 0.001 0.000 0.211 461 L C 2.055 179.033 176.870 0.180 0.000 1.089 461 L CA 1.979 56.813 54.840 -0.010 0.000 0.757 461 L CB -0.586 41.389 42.059 -0.140 0.000 0.899 461 L HN 0.787 nan 8.230 nan 0.000 0.434 462 S N -1.880 113.975 115.700 0.259 0.000 2.481 462 S HA -0.176 4.294 4.470 0.001 0.000 0.231 462 S C 1.951 176.904 174.600 0.588 0.000 0.996 462 S CA 0.704 59.178 58.200 0.457 0.000 0.942 462 S CB -1.157 62.342 63.200 0.499 0.000 0.768 462 S HN 0.493 nan 8.310 nan 0.000 0.520 463 F N 3.450 123.597 119.950 0.329 0.000 2.046 463 F HA -0.134 4.393 4.527 0.001 0.000 0.297 463 F C 2.162 178.035 175.800 0.121 0.000 1.123 463 F CA 1.899 60.024 58.000 0.210 0.000 1.199 463 F CB -0.450 38.654 39.000 0.173 0.000 0.972 463 F HN 0.153 nan 8.300 nan 0.000 0.474 464 N N -0.470 118.494 118.700 0.441 0.000 2.244 464 N HA -0.210 4.530 4.740 0.001 0.000 0.183 464 N C 1.421 177.018 175.510 0.146 0.000 1.016 464 N CA 1.257 54.457 53.050 0.250 0.000 0.866 464 N CB -0.875 37.744 38.487 0.221 0.000 0.980 464 N HN 0.616 nan 8.380 nan 0.000 0.430 465 W N 0.626 121.960 121.300 0.057 0.000 2.355 465 W HA -0.210 4.451 4.660 0.001 0.000 0.309 465 W C 2.143 178.656 176.519 -0.010 0.000 1.206 465 W CA 1.140 58.509 57.345 0.039 0.000 1.284 465 W CB -0.743 28.778 29.460 0.101 0.000 1.145 465 W HN 0.083 nan 8.180 nan 0.000 0.502 466 Y N 1.674 121.820 120.300 -0.257 0.000 2.314 466 Y HA -0.112 4.438 4.550 0.001 0.000 0.293 466 Y C 2.619 178.146 175.900 -0.622 0.000 1.129 466 Y CA 2.381 60.062 58.100 -0.698 0.000 1.201 466 Y CB -0.807 37.149 38.460 -0.840 0.000 0.999 466 Y HN 0.027 nan 8.280 nan 0.000 0.541 467 K N 0.156 120.282 120.400 -0.458 0.000 2.063 467 K HA -0.280 4.040 4.320 0.001 0.000 0.208 467 K C 2.036 178.367 176.600 -0.448 0.000 1.048 467 K CA 1.984 58.014 56.287 -0.428 0.000 0.928 467 K CB -0.165 32.187 32.500 -0.246 0.000 0.713 467 K HN 0.241 nan 8.250 nan 0.000 0.442 468 E N 0.403 120.359 120.200 -0.406 0.000 2.107 468 E HA -0.098 4.252 4.350 0.001 0.000 0.191 468 E C 1.773 178.046 176.600 -0.544 0.000 0.982 468 E CA 0.988 57.161 56.400 -0.378 0.000 0.809 468 E CB -0.084 29.461 29.700 -0.257 0.000 0.756 468 E HN 0.155 nan 8.360 nan 0.000 0.459 469 V N 0.885 120.311 119.914 -0.814 0.000 2.255 469 V HA -0.283 3.837 4.120 0.001 0.000 0.247 469 V C 2.415 177.832 176.094 -1.128 0.000 1.051 469 V CA 2.033 63.751 62.300 -0.970 0.000 1.018 469 V CB -0.480 30.614 31.823 -1.215 0.000 0.641 469 V HN 0.326 nan 8.190 nan 0.000 0.445 470 I N 0.380 120.182 120.570 -1.280 0.000 2.179 470 I HA -0.240 3.931 4.170 0.001 0.000 0.242 470 I C 2.659 178.386 176.117 -0.651 0.000 1.088 470 I CA 1.530 62.085 61.300 -1.241 0.000 1.357 470 I CB -0.648 36.802 38.000 -0.916 0.000 1.051 470 I HN 0.300 nan 8.210 nan 0.000 0.409 471 A N 0.605 123.142 122.820 -0.471 0.000 1.972 471 A HA -0.193 4.128 4.320 0.001 0.000 0.219 471 A C 2.322 179.771 177.584 -0.224 0.000 1.169 471 A CA 2.115 53.988 52.037 -0.273 0.000 0.635 471 A CB -0.607 18.262 19.000 -0.218 0.000 0.810 471 A HN 0.544 nan 8.150 nan 0.000 0.446 472 S N -1.815 113.716 115.700 -0.283 0.000 2.556 472 S HA 0.128 4.599 4.470 0.001 0.000 0.216 472 S C 0.643 175.146 174.600 -0.162 0.000 0.970 472 S CA 0.469 58.551 58.200 -0.196 0.000 0.912 472 S CB -0.342 62.741 63.200 -0.195 0.000 0.790 472 S HN 0.548 nan 8.310 nan 0.000 0.504 473 N N 1.232 119.810 118.700 -0.203 0.000 2.735 473 N HA -0.181 4.560 4.740 0.001 0.000 0.248 473 N C 0.856 176.424 175.510 0.096 0.000 1.083 473 N CA 1.215 54.286 53.050 0.035 0.000 0.703 473 N CB -1.630 36.928 38.487 0.117 0.000 1.005 473 N HN 1.116 nan 8.380 nan 0.000 0.550 474 G N -1.275 107.435 108.800 -0.149 0.000 2.179 474 G HA2 -0.326 3.635 3.960 0.001 0.000 0.260 474 G HA3 -0.326 3.635 3.960 0.001 0.000 0.260 474 G C 0.546 175.412 174.900 -0.056 0.000 0.977 474 G CA 0.451 45.516 45.100 -0.059 0.000 0.641 474 G HN 0.536 nan 8.290 nan 0.000 0.533 475 D N 0.516 120.874 120.400 -0.070 0.000 2.378 475 D HA 0.005 4.646 4.640 0.001 0.000 0.222 475 D C 1.289 177.563 176.300 -0.043 0.000 0.980 475 D CA 1.020 54.989 54.000 -0.050 0.000 0.907 475 D CB 0.019 40.790 40.800 -0.048 0.000 0.899 475 D HN 0.460 nan 8.370 nan 0.000 0.527 476 D N -0.187 120.180 120.400 -0.056 0.000 2.379 476 D HA 0.037 4.677 4.640 0.001 0.000 0.208 476 D C 1.267 177.573 176.300 0.011 0.000 1.065 476 D CA -0.196 53.787 54.000 -0.028 0.000 0.848 476 D CB 1.105 41.878 40.800 -0.044 0.000 0.949 476 D HN 0.123 nan 8.370 nan 0.000 0.509 477 I N 0.000 120.580 120.570 0.016 0.000 2.984 477 I HA 0.000 4.170 4.170 0.001 0.000 0.288 477 I CA 0.000 61.346 61.300 0.076 0.000 1.566 477 I CB 0.000 38.059 38.000 0.098 0.000 1.214 477 I HN 0.000 nan 8.210 nan 0.000 0.494