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 2frm_1_C DATA FIRST_RESID 18 DATA SEQUENCE IERRKIAVIG SGQIGGXNIA YIVGKDNLAD XVVLFDIAEG IPQGKALDIT DATA SEQUENCE HSMVMGSTSK VIGTXNDYAD ISGSDVVIIT ASIXXRXKDD XRSELLFGNA DATA SEQUENCE RILDSVAEGV KKYCNAFVIC ITNPLDVMVS HFQKVSGLPH NKVCGMAGVL DATA SEQUENCE DSSRFRTFIA QHFGVNASDV SANVIGGHGD GMVPATSSVS VPSSFIKQGX DATA SEQUENCE LITQEQXIDE IVCHTRIAWK EVDNLTGTAY FAPAAAAVKM AEAYLKDKKA DATA SEQUENCE VVPCSAFCSN HYGVKGXIYM GVPTIIGKNG VEXDILELDL TPLEQKLLGE DATA SEQUENCE SINEVNTISK VL 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.123 176.117 0.010 0.000 1.063 18 I CA 0.000 61.303 61.300 0.006 0.000 1.566 18 I CB 0.000 38.002 38.000 0.004 0.000 1.214 19 E N 4.670 124.878 120.200 0.012 0.000 2.312 19 E HA 0.537 4.887 4.350 -0.000 0.000 0.267 19 E C -0.869 175.743 176.600 0.019 0.000 0.894 19 E CA -1.041 55.369 56.400 0.017 0.000 0.773 19 E CB 2.586 32.299 29.700 0.022 0.000 1.241 19 E HN 0.428 nan 8.360 nan 0.000 0.432 20 R N 1.289 121.802 120.500 0.021 0.000 2.623 20 R HA 0.143 4.483 4.340 -0.000 0.000 0.271 20 R C 0.509 176.829 176.300 0.032 0.000 1.043 20 R CA -0.153 55.961 56.100 0.024 0.000 1.083 20 R CB 0.479 30.794 30.300 0.024 0.000 0.974 20 R HN 0.132 nan 8.270 nan 0.000 0.436 21 R N 2.394 122.916 120.500 0.035 0.000 2.643 21 R HA 0.069 4.409 4.340 -0.000 0.000 0.270 21 R C -0.012 176.322 176.300 0.057 0.000 1.061 21 R CA 0.040 56.171 56.100 0.051 0.000 1.107 21 R CB 0.330 30.662 30.300 0.054 0.000 0.999 21 R HN 0.519 nan 8.270 nan 0.000 0.460 22 K N 2.599 123.041 120.400 0.071 0.000 2.397 22 K HA 0.430 4.750 4.320 -0.000 0.000 0.253 22 K C -1.054 175.592 176.600 0.076 0.000 0.932 22 K CA -0.506 55.819 56.287 0.065 0.000 0.795 22 K CB 1.198 33.732 32.500 0.057 0.000 1.159 22 K HN 0.501 nan 8.250 nan 0.000 0.424 23 I N 3.405 124.013 120.570 0.063 0.000 2.439 23 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 23 I C -0.515 175.629 176.117 0.045 0.000 1.021 23 I CA -0.916 60.421 61.300 0.061 0.000 1.091 23 I CB 1.953 39.992 38.000 0.065 0.000 1.242 23 I HN 0.693 nan 8.210 nan 0.000 0.439 24 A N 6.803 129.645 122.820 0.037 0.000 2.274 24 A HA 0.675 4.995 4.320 -0.000 0.000 0.309 24 A C -0.488 177.108 177.584 0.019 0.000 1.226 24 A CA -0.393 51.661 52.037 0.029 0.000 0.853 24 A CB 0.790 19.803 19.000 0.023 0.000 1.146 24 A HN 0.459 nan 8.150 nan 0.000 0.518 25 V N 5.060 124.992 119.914 0.031 0.000 2.328 25 V HA 0.209 4.329 4.120 -0.000 0.000 0.278 25 V C -0.365 175.760 176.094 0.052 0.000 1.021 25 V CA -0.482 61.833 62.300 0.024 0.000 0.838 25 V CB 1.069 32.906 31.823 0.023 0.000 0.999 25 V HN 0.692 nan 8.190 nan 0.000 0.447 26 I N 4.768 125.364 120.570 0.043 0.000 2.294 26 I HA 0.618 4.788 4.170 -0.000 0.000 0.295 26 I C 0.875 177.040 176.117 0.079 0.000 1.098 26 I CA 0.215 61.580 61.300 0.108 0.000 1.277 26 I CB -0.027 38.020 38.000 0.078 0.000 1.434 26 I HN 0.856 nan 8.210 nan 0.000 0.498 27 G N 4.066 112.908 108.800 0.071 0.000 3.160 27 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.573 27 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.573 27 G C 0.051 174.931 174.900 -0.033 0.000 1.286 27 G CA -0.302 44.801 45.100 0.005 0.000 1.151 27 G HN 0.655 nan 8.290 nan 0.000 0.555 28 S N 1.108 116.767 115.700 -0.068 0.000 2.685 28 S HA 0.538 5.008 4.470 -0.000 0.000 0.240 28 S C 1.400 175.940 174.600 -0.100 0.000 0.967 28 S CA 0.599 58.748 58.200 -0.084 0.000 1.009 28 S CB 0.579 63.716 63.200 -0.106 0.000 0.776 28 S HN 1.679 nan 8.310 nan 0.000 0.467 29 G N 1.178 109.920 108.800 -0.096 0.000 2.570 29 G HA2 0.237 4.197 3.960 -0.000 0.000 0.276 29 G HA3 0.237 4.197 3.960 -0.000 0.000 0.276 29 G C 0.639 175.436 174.900 -0.171 0.000 1.346 29 G CA -0.554 44.469 45.100 -0.127 0.000 1.034 29 G HN 0.411 nan 8.290 nan 0.000 0.512 30 Q N -1.076 118.567 119.800 -0.261 0.000 2.077 30 Q HA -0.154 4.185 4.340 -0.000 0.000 0.206 30 Q C 2.576 178.439 176.000 -0.229 0.000 0.989 30 Q CA 1.436 56.980 55.803 -0.432 0.000 0.853 30 Q CB -0.227 27.986 28.738 -0.874 0.000 0.907 30 Q HN 0.584 nan 8.270 nan 0.000 0.418 31 I N 0.597 121.105 120.570 -0.104 0.000 2.113 31 I HA -0.203 3.967 4.170 -0.000 0.000 0.238 31 I C 2.492 178.604 176.117 -0.007 0.000 1.070 31 I CA 1.267 62.564 61.300 -0.004 0.000 1.332 31 I CB -0.892 37.114 38.000 0.009 0.000 1.044 31 I HN 0.301 nan 8.210 nan 0.000 0.402 32 G N 0.592 109.375 108.800 -0.028 0.000 2.469 32 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 32 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 32 G C 1.066 175.962 174.900 -0.007 0.000 1.150 32 G CA 0.792 45.883 45.100 -0.015 0.000 0.763 32 G HN 0.512 nan 8.290 nan 0.000 0.561 36 I N 1.527 122.163 120.570 0.111 0.000 2.163 36 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 36 I C 2.412 178.588 176.117 0.098 0.000 1.085 36 I CA 1.681 63.036 61.300 0.092 0.000 1.347 36 I CB -0.267 37.766 38.000 0.055 0.000 1.044 36 I HN 0.259 nan 8.210 nan 0.000 0.408 37 A N 0.192 123.069 122.820 0.095 0.000 1.877 37 A HA -0.290 4.030 4.320 -0.000 0.000 0.216 37 A C 2.309 179.985 177.584 0.152 0.000 1.186 37 A CA 1.606 53.699 52.037 0.094 0.000 0.620 37 A CB -1.073 17.965 19.000 0.064 0.000 0.822 37 A HN 0.489 nan 8.150 nan 0.000 0.443 38 Y N 0.763 121.078 120.300 0.025 0.000 2.081 38 Y HA -0.234 4.316 4.550 -0.000 0.000 0.280 38 Y C 2.107 178.034 175.900 0.045 0.000 1.163 38 Y CA 1.567 59.688 58.100 0.036 0.000 1.135 38 Y CB -0.289 38.203 38.460 0.053 0.000 0.970 38 Y HN 0.250 nan 8.280 nan 0.000 0.498 39 I N -1.019 119.583 120.570 0.055 0.000 2.202 39 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 39 I C 2.548 178.650 176.117 -0.025 0.000 1.091 39 I CA 1.062 62.327 61.300 -0.057 0.000 1.368 39 I CB -1.607 36.404 38.000 0.020 0.000 1.058 39 I HN 0.098 nan 8.210 nan 0.000 0.410 40 V N 1.484 121.413 119.914 0.026 0.000 2.282 40 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 40 V C 2.689 178.793 176.094 0.017 0.000 1.057 40 V CA 2.194 64.512 62.300 0.030 0.000 1.032 40 V CB -1.515 30.337 31.823 0.048 0.000 0.645 40 V HN 0.522 nan 8.190 nan 0.000 0.447 41 G N -0.649 108.164 108.800 0.022 0.000 2.421 41 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 41 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 41 G C 1.621 176.513 174.900 -0.014 0.000 1.171 41 G CA 1.051 46.162 45.100 0.019 0.000 0.775 41 G HN 0.502 nan 8.290 nan 0.000 0.543 42 K N 0.302 120.659 120.400 -0.072 0.000 2.074 42 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 42 K C 1.547 178.110 176.600 -0.061 0.000 1.048 42 K CA 1.789 58.010 56.287 -0.110 0.000 0.926 42 K CB -0.108 32.250 32.500 -0.237 0.000 0.713 42 K HN 0.153 nan 8.250 nan 0.000 0.444 43 D N 0.151 120.525 120.400 -0.044 0.000 2.355 43 D HA -0.075 4.565 4.640 -0.000 0.000 0.218 43 D C 0.066 176.362 176.300 -0.007 0.000 1.004 43 D CA 0.418 54.404 54.000 -0.023 0.000 0.880 43 D CB -0.267 40.525 40.800 -0.013 0.000 0.911 43 D HN 0.326 nan 8.370 nan 0.000 0.528 44 N N -0.005 118.693 118.700 -0.002 0.000 2.758 44 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 44 N C 0.609 176.128 175.510 0.014 0.000 1.076 44 N CA 0.079 53.134 53.050 0.008 0.000 0.696 44 N CB -1.275 37.216 38.487 0.006 0.000 0.979 44 N HN 0.157 nan 8.380 nan 0.000 0.550 45 L N -1.190 120.044 121.223 0.019 0.000 2.313 45 L HA 0.503 4.843 4.340 -0.000 0.000 0.214 45 L C 0.924 177.816 176.870 0.037 0.000 1.119 45 L CA 1.911 56.768 54.840 0.029 0.000 0.809 45 L CB -0.241 41.840 42.059 0.037 0.000 0.933 45 L HN 0.489 nan 8.230 nan 0.000 0.449 46 A N -2.445 120.398 122.820 0.037 0.000 2.415 46 A HA 0.437 4.757 4.320 -0.000 0.000 0.294 46 A C -1.363 176.244 177.584 0.038 0.000 1.019 46 A CA -0.699 51.363 52.037 0.042 0.000 0.603 46 A CB -0.217 18.817 19.000 0.057 0.000 1.382 46 A HN -0.020 nan 8.150 nan 0.000 0.483 50 V N 4.851 124.784 119.914 0.032 0.000 2.325 50 V HA 0.441 4.561 4.120 -0.000 0.000 0.280 50 V C -0.191 175.929 176.094 0.044 0.000 1.016 50 V CA -0.353 61.966 62.300 0.032 0.000 0.818 50 V CB 1.597 33.440 31.823 0.033 0.000 1.019 50 V HN 0.668 nan 8.190 nan 0.000 0.434 51 L N 5.546 126.786 121.223 0.028 0.000 2.295 51 L HA 0.449 4.789 4.340 -0.000 0.000 0.288 51 L C -0.439 176.448 176.870 0.028 0.000 1.079 51 L CA -0.100 54.753 54.840 0.021 0.000 0.830 51 L CB 0.611 42.659 42.059 -0.018 0.000 1.200 51 L HN 0.584 nan 8.230 nan 0.000 0.438 52 F N 4.720 124.607 119.950 -0.106 0.000 2.440 52 F HA 0.604 5.131 4.527 -0.000 0.000 0.328 52 F C -0.309 175.402 175.800 -0.149 0.000 1.070 52 F CA -0.127 57.777 58.000 -0.161 0.000 1.011 52 F CB 1.333 40.188 39.000 -0.241 0.000 1.226 52 F HN 0.403 nan 8.300 nan 0.000 0.491 53 D N 3.174 122.804 120.400 -1.284 0.000 2.720 53 D HA 0.099 4.739 4.640 -0.000 0.000 0.230 53 D C 0.147 175.962 176.300 -0.810 0.000 1.057 53 D CA -0.416 53.116 54.000 -0.780 0.000 0.793 53 D CB 0.766 41.367 40.800 -0.333 0.000 2.805 53 D HN 0.346 nan 8.370 nan 0.000 0.464 54 I N 1.779 122.059 120.570 -0.484 0.000 2.163 54 I HA -0.019 4.151 4.170 -0.000 0.000 0.243 54 I C 1.683 177.669 176.117 -0.217 0.000 1.085 54 I CA 1.369 62.501 61.300 -0.280 0.000 1.347 54 I CB -0.722 37.225 38.000 -0.089 0.000 1.044 54 I HN 0.568 nan 8.210 nan 0.000 0.408 55 A N 1.660 124.372 122.820 -0.180 0.000 2.567 55 A HA 0.010 4.330 4.320 -0.000 0.000 0.240 55 A C 0.321 177.812 177.584 -0.155 0.000 1.053 55 A CA 0.076 52.031 52.037 -0.136 0.000 0.755 55 A CB -0.477 18.453 19.000 -0.116 0.000 0.978 55 A HN 0.412 nan 8.150 nan 0.000 0.507 56 E N 1.055 121.185 120.200 -0.117 0.000 2.266 56 E HA 0.485 4.835 4.350 -0.000 0.000 0.277 56 E C 1.160 177.705 176.600 -0.092 0.000 1.018 56 E CA 0.230 56.564 56.400 -0.109 0.000 0.840 56 E CB 1.091 30.741 29.700 -0.082 0.000 1.082 56 E HN 1.163 nan 8.360 nan 0.000 0.395 57 G N 2.850 111.595 108.800 -0.091 0.000 2.579 57 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.222 57 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.222 57 G C 1.032 175.882 174.900 -0.084 0.000 1.201 57 G CA 0.272 45.327 45.100 -0.075 0.000 0.710 57 G HN 0.486 nan 8.290 nan 0.000 0.516 58 I N 3.067 123.580 120.570 -0.094 0.000 2.091 58 I HA -0.110 4.060 4.170 -0.000 0.000 0.239 58 I C 0.846 176.900 176.117 -0.106 0.000 1.061 58 I CA 2.458 63.699 61.300 -0.099 0.000 1.317 58 I CB -2.611 35.326 38.000 -0.105 0.000 1.031 58 I HN 0.313 nan 8.210 nan 0.000 0.401 59 P HA -0.167 nan 4.420 nan 0.000 0.217 59 P C 1.484 178.725 177.300 -0.097 0.000 1.150 59 P CA 1.519 64.548 63.100 -0.117 0.000 0.832 59 P CB -0.180 31.425 31.700 -0.157 0.000 0.787 60 Q N 0.073 119.816 119.800 -0.095 0.000 2.046 60 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 60 Q C 2.592 178.544 176.000 -0.079 0.000 0.975 60 Q CA 1.969 57.725 55.803 -0.078 0.000 0.836 60 Q CB -1.940 26.757 28.738 -0.068 0.000 0.896 60 Q HN 0.275 nan 8.270 nan 0.000 0.428 61 G N 2.075 110.828 108.800 -0.079 0.000 2.459 61 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 61 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 61 G C 1.546 176.385 174.900 -0.102 0.000 1.183 61 G CA 1.002 46.054 45.100 -0.079 0.000 0.776 61 G HN 0.301 nan 8.290 nan 0.000 0.552 62 K N 0.645 120.984 120.400 -0.102 0.000 2.032 62 K HA -0.033 4.287 4.320 -0.000 0.000 0.209 62 K C 2.981 179.514 176.600 -0.112 0.000 1.048 62 K CA 1.127 57.347 56.287 -0.111 0.000 0.927 62 K CB -0.338 32.100 32.500 -0.103 0.000 0.712 62 K HN 0.267 nan 8.250 nan 0.000 0.441 63 A N 1.325 124.089 122.820 -0.094 0.000 1.908 63 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 63 A C 2.092 179.595 177.584 -0.135 0.000 1.181 63 A CA 1.403 53.391 52.037 -0.082 0.000 0.627 63 A CB -0.502 18.463 19.000 -0.060 0.000 0.818 63 A HN 0.099 nan 8.150 nan 0.000 0.445 64 L N 0.166 121.283 121.223 -0.176 0.000 1.994 64 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 64 L C 2.264 178.731 176.870 -0.672 0.000 1.071 64 L CA 2.319 56.970 54.840 -0.315 0.000 0.745 64 L CB -0.938 41.004 42.059 -0.194 0.000 0.892 64 L HN 0.511 nan 8.230 nan 0.000 0.431 65 D N -0.200 119.946 120.400 -0.423 0.000 2.092 65 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 65 D C 2.273 178.434 176.300 -0.232 0.000 0.994 65 D CA 1.497 55.299 54.000 -0.329 0.000 0.828 65 D CB -0.105 40.605 40.800 -0.150 0.000 0.963 65 D HN 0.347 nan 8.370 nan 0.000 0.450 66 I N 0.085 120.566 120.570 -0.148 0.000 2.286 66 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 66 I C 2.284 178.406 176.117 0.009 0.000 1.115 66 I CA 1.195 62.493 61.300 -0.003 0.000 1.392 66 I CB -0.388 37.635 38.000 0.039 0.000 1.065 66 I HN 0.054 nan 8.210 nan 0.000 0.418 67 T N -0.697 113.798 114.554 -0.097 0.000 2.788 67 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 67 T C 1.586 176.332 174.700 0.076 0.000 1.044 67 T CA 1.428 63.510 62.100 -0.031 0.000 1.139 67 T CB -0.492 68.340 68.868 -0.060 0.000 0.867 67 T HN 0.526 nan 8.240 nan 0.000 0.454 68 H N 0.588 119.684 119.070 0.044 0.000 2.521 68 H HA 0.015 4.571 4.556 -0.000 0.000 0.286 68 H C 2.469 177.830 175.328 0.056 0.000 1.034 68 H CA 0.985 57.057 56.048 0.041 0.000 1.278 68 H CB 0.127 29.907 29.762 0.030 0.000 1.386 68 H HN 0.397 nan 8.280 nan 0.000 0.567 69 S N -0.110 115.700 115.700 0.184 0.000 2.524 69 S HA -0.022 4.448 4.470 -0.000 0.000 0.216 69 S C 1.916 176.584 174.600 0.113 0.000 0.987 69 S CA -0.062 58.235 58.200 0.162 0.000 0.909 69 S CB 0.135 63.478 63.200 0.238 0.000 0.781 69 S HN 0.136 nan 8.310 nan 0.000 0.521 70 M N 1.768 121.428 119.600 0.100 0.000 2.106 70 M HA -0.015 4.465 4.480 -0.000 0.000 0.259 70 M C 2.294 178.624 176.300 0.051 0.000 1.068 70 M CA 1.175 56.514 55.300 0.064 0.000 1.100 70 M CB -1.631 31.004 32.600 0.059 0.000 1.351 70 M HN 0.411 nan 8.290 nan 0.000 0.404 71 V N 0.458 120.407 119.914 0.059 0.000 2.626 71 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 71 V C 1.891 178.008 176.094 0.038 0.000 1.067 71 V CA 1.008 63.334 62.300 0.043 0.000 1.081 71 V CB -0.315 31.534 31.823 0.042 0.000 0.686 71 V HN 0.446 nan 8.190 nan 0.000 0.468 72 M N 0.654 120.283 119.600 0.049 0.000 2.834 72 M HA 0.106 4.585 4.480 -0.000 0.000 0.208 72 M C 0.960 177.277 176.300 0.028 0.000 1.062 72 M CA 1.023 56.348 55.300 0.043 0.000 1.049 72 M CB -0.490 32.146 32.600 0.060 0.000 1.768 72 M HN 0.462 nan 8.290 nan 0.000 0.506 73 G N -0.968 107.840 108.800 0.013 0.000 5.602 73 G HA2 0.173 4.133 3.960 -0.000 0.000 0.197 73 G HA3 0.173 4.133 3.960 -0.000 0.000 0.197 73 G C -0.686 174.220 174.900 0.010 0.000 0.705 73 G CA -0.365 44.742 45.100 0.012 0.000 0.662 73 G HN 0.269 nan 8.290 nan 0.000 0.365 74 S N -0.281 115.427 115.700 0.014 0.000 2.537 74 S HA 0.639 5.109 4.470 -0.000 0.000 0.301 74 S C 1.290 175.902 174.600 0.020 0.000 1.092 74 S CA 0.387 58.595 58.200 0.013 0.000 1.048 74 S CB 1.608 64.814 63.200 0.009 0.000 1.053 74 S HN 0.523 nan 8.310 nan 0.000 0.501 75 T N 0.189 114.755 114.554 0.019 0.000 3.054 75 T HA 0.291 4.641 4.350 -0.000 0.000 0.255 75 T C 0.411 175.125 174.700 0.023 0.000 1.035 75 T CA -0.302 61.811 62.100 0.021 0.000 0.941 75 T CB -0.140 68.739 68.868 0.018 0.000 1.026 75 T HN 0.377 nan 8.240 nan 0.000 0.533 76 S N 2.739 118.452 115.700 0.023 0.000 2.563 76 S HA 0.292 4.762 4.470 -0.000 0.000 0.284 76 S C 0.128 174.745 174.600 0.028 0.000 1.331 76 S CA -0.297 57.918 58.200 0.025 0.000 1.047 76 S CB 0.357 63.573 63.200 0.026 0.000 0.859 76 S HN 0.288 nan 8.310 nan 0.000 0.514 77 K N 1.775 122.191 120.400 0.026 0.000 2.164 77 K HA 0.599 4.919 4.320 -0.000 0.000 0.258 77 K C -0.981 175.633 176.600 0.023 0.000 0.951 77 K CA -0.674 55.627 56.287 0.024 0.000 0.844 77 K CB 1.603 34.116 32.500 0.021 0.000 1.099 77 K HN 0.339 nan 8.250 nan 0.000 0.435 78 V N 4.533 124.458 119.914 0.018 0.000 2.482 78 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 78 V C -0.241 175.851 176.094 -0.003 0.000 1.026 78 V CA -0.899 61.409 62.300 0.013 0.000 0.856 78 V CB 1.434 33.269 31.823 0.019 0.000 1.001 78 V HN 0.700 nan 8.190 nan 0.000 0.424 79 I N 1.567 122.135 120.570 -0.003 0.000 2.689 79 I HA 0.991 5.161 4.170 -0.000 0.000 0.299 79 I C 0.281 176.386 176.117 -0.019 0.000 1.059 79 I CA -0.698 60.594 61.300 -0.013 0.000 1.055 79 I CB 2.396 40.393 38.000 -0.006 0.000 1.243 79 I HN 0.609 nan 8.210 nan 0.000 0.425 80 G N 1.900 110.678 108.800 -0.036 0.000 2.412 80 G HA2 0.628 4.588 3.960 -0.000 0.000 0.318 80 G HA3 0.628 4.588 3.960 -0.000 0.000 0.318 80 G C -0.756 174.109 174.900 -0.059 0.000 1.146 80 G CA -0.370 44.697 45.100 -0.054 0.000 0.882 80 G HN 0.905 nan 8.290 nan 0.000 0.501 84 D N 0.617 121.134 120.400 0.194 0.000 2.453 84 D HA 0.294 4.934 4.640 -0.000 0.000 0.238 84 D C 0.531 176.936 176.300 0.175 0.000 1.088 84 D CA -0.586 53.544 54.000 0.217 0.000 0.854 84 D CB 0.477 41.321 40.800 0.073 0.000 1.076 84 D HN 0.028 nan 8.370 nan 0.000 0.533 85 Y N 2.456 122.824 120.300 0.113 0.000 2.348 85 Y HA -0.258 4.292 4.550 -0.000 0.000 0.285 85 Y C 2.370 177.978 175.900 -0.486 0.000 1.173 85 Y CA 1.386 59.353 58.100 -0.223 0.000 1.263 85 Y CB -0.029 38.397 38.460 -0.056 0.000 0.974 85 Y HN 0.609 nan 8.280 nan 0.000 0.547 86 A N -0.065 122.455 122.820 -0.500 0.000 1.978 86 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 86 A C 1.787 179.103 177.584 -0.447 0.000 1.170 86 A CA 1.949 53.439 52.037 -0.912 0.000 0.636 86 A CB -0.507 18.224 19.000 -0.447 0.000 0.810 86 A HN 0.365 nan 8.150 nan 0.000 0.448 87 D N -0.114 120.162 120.400 -0.207 0.000 2.371 87 D HA -0.055 4.585 4.640 -0.000 0.000 0.221 87 D C 1.537 177.797 176.300 -0.066 0.000 0.986 87 D CA 1.149 55.092 54.000 -0.095 0.000 0.899 87 D CB -0.154 40.631 40.800 -0.025 0.000 0.902 87 D HN 0.814 nan 8.370 nan 0.000 0.530 88 I N -1.622 118.895 120.570 -0.087 0.000 3.956 88 I HA 0.096 4.266 4.170 -0.000 0.000 0.333 88 I C 0.472 176.601 176.117 0.019 0.000 1.302 88 I CA -0.433 60.857 61.300 -0.016 0.000 1.122 88 I CB 0.028 38.031 38.000 0.004 0.000 1.013 88 I HN -0.256 nan 8.210 nan 0.000 0.405 89 S N 1.452 117.141 115.700 -0.019 0.000 2.558 89 S HA 0.311 4.781 4.470 -0.000 0.000 0.293 89 S C 1.339 175.975 174.600 0.061 0.000 1.292 89 S CA 0.297 58.533 58.200 0.061 0.000 1.063 89 S CB 0.632 63.854 63.200 0.037 0.000 0.831 89 S HN 1.038 nan 8.310 nan 0.000 0.499 90 G N 2.145 110.995 108.800 0.083 0.000 2.162 90 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 90 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 90 G C 0.213 175.157 174.900 0.074 0.000 0.976 90 G CA 0.109 45.252 45.100 0.072 0.000 0.655 90 G HN 1.121 nan 8.290 nan 0.000 0.533 91 S N 0.929 116.674 115.700 0.076 0.000 2.546 91 S HA 0.222 4.692 4.470 -0.000 0.000 0.290 91 S C 1.217 175.879 174.600 0.102 0.000 1.290 91 S CA 0.200 58.447 58.200 0.078 0.000 1.069 91 S CB 0.819 64.059 63.200 0.067 0.000 0.846 91 S HN 0.336 nan 8.310 nan 0.000 0.495 92 D N 0.928 121.403 120.400 0.125 0.000 2.162 92 D HA 0.005 4.645 4.640 -0.000 0.000 0.203 92 D C 0.742 177.163 176.300 0.203 0.000 0.967 92 D CA 0.958 55.075 54.000 0.196 0.000 0.840 92 D CB 0.221 41.154 40.800 0.222 0.000 0.972 92 D HN 0.408 nan 8.370 nan 0.000 0.482 93 V N -0.587 119.410 119.914 0.137 0.000 2.932 93 V HA 0.486 4.606 4.120 -0.000 0.000 0.307 93 V C -1.405 174.699 176.094 0.018 0.000 1.147 93 V CA -0.728 61.614 62.300 0.070 0.000 0.951 93 V CB 2.672 34.573 31.823 0.130 0.000 1.031 93 V HN -0.233 nan 8.190 nan 0.000 0.426 94 V N 6.825 126.705 119.914 -0.056 0.000 2.444 94 V HA 0.560 4.680 4.120 -0.000 0.000 0.294 94 V C -0.404 175.600 176.094 -0.149 0.000 1.022 94 V CA -0.519 61.737 62.300 -0.073 0.000 0.850 94 V CB 1.544 33.331 31.823 -0.060 0.000 0.992 94 V HN 0.757 nan 8.190 nan 0.000 0.426 95 I N 6.067 126.575 120.570 -0.104 0.000 2.307 95 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 95 I C 0.022 176.067 176.117 -0.119 0.000 1.021 95 I CA -0.296 60.929 61.300 -0.125 0.000 1.224 95 I CB 1.302 39.263 38.000 -0.065 0.000 1.376 95 I HN 0.456 nan 8.210 nan 0.000 0.470 96 I N 6.374 126.833 120.570 -0.184 0.000 2.312 96 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 96 I C 1.216 177.266 176.117 -0.112 0.000 1.031 96 I CA 0.029 61.234 61.300 -0.158 0.000 1.293 96 I CB 1.253 39.088 38.000 -0.276 0.000 1.403 96 I HN 0.648 nan 8.210 nan 0.000 0.484 97 T N 1.478 115.996 114.554 -0.060 0.000 3.004 97 T HA 0.291 4.641 4.350 -0.000 0.000 0.266 97 T C 0.692 175.373 174.700 -0.032 0.000 0.986 97 T CA -0.168 61.902 62.100 -0.050 0.000 0.902 97 T CB 0.364 69.209 68.868 -0.038 0.000 1.118 97 T HN 0.520 nan 8.240 nan 0.000 0.522 98 A N 1.662 124.477 122.820 -0.008 0.000 2.476 98 A HA 0.623 4.943 4.320 -0.000 0.000 0.275 98 A C 0.275 177.861 177.584 0.004 0.000 1.133 98 A CA -0.213 51.832 52.037 0.012 0.000 0.797 98 A CB -0.250 18.788 19.000 0.064 0.000 1.081 98 A HN 0.464 nan 8.150 nan 0.000 0.510 99 S N 0.917 116.611 115.700 -0.010 0.000 2.667 99 S HA 0.632 5.102 4.470 -0.000 0.000 0.292 99 S C 0.261 174.856 174.600 -0.010 0.000 1.126 99 S CA -0.567 57.623 58.200 -0.015 0.000 0.881 99 S CB 0.918 64.096 63.200 -0.038 0.000 1.132 99 S HN 0.891 nan 8.310 nan 0.000 0.492 106 D N 2.087 122.543 120.400 0.095 0.000 4.867 106 D HA -0.172 4.468 4.640 -0.000 0.000 0.238 106 D C -0.688 175.654 176.300 0.071 0.000 1.114 106 D CA 2.111 56.163 54.000 0.085 0.000 1.283 106 D CB -0.250 40.653 40.800 0.172 0.000 0.739 106 D HN 0.565 nan 8.370 nan 0.000 0.371 110 S N -0.470 115.219 115.700 -0.019 0.000 2.707 110 S HA 0.196 4.666 4.470 -0.000 0.000 0.224 110 S C -0.402 174.159 174.600 -0.065 0.000 0.931 110 S CA 0.169 58.341 58.200 -0.047 0.000 1.243 110 S CB 1.528 64.702 63.200 -0.043 0.000 0.949 110 S HN 0.385 nan 8.310 nan 0.000 0.384 111 E N 0.547 120.722 120.200 -0.042 0.000 4.407 111 E HA 0.028 4.378 4.350 -0.000 0.000 0.345 111 E C -1.567 175.020 176.600 -0.021 0.000 1.115 111 E CA -0.509 55.867 56.400 -0.041 0.000 0.953 111 E CB -0.043 29.613 29.700 -0.073 0.000 1.065 111 E HN 0.283 nan 8.360 nan 0.000 0.582 112 L N 6.734 127.960 121.223 0.004 0.000 3.027 112 L HA -0.150 4.190 4.340 -0.000 0.000 0.300 112 L C 1.241 178.127 176.870 0.026 0.000 0.991 112 L CA 1.260 56.125 54.840 0.041 0.000 1.110 112 L CB -0.944 41.141 42.059 0.043 0.000 1.587 112 L HN 0.714 nan 8.230 nan 0.000 0.419 113 L N 4.799 126.032 121.223 0.017 0.000 1.944 113 L HA -0.286 4.054 4.340 -0.000 0.000 0.218 113 L C 2.027 178.791 176.870 -0.177 0.000 1.075 113 L CA 1.624 56.380 54.840 -0.140 0.000 0.767 113 L CB -0.587 41.298 42.059 -0.290 0.000 0.890 113 L HN 0.426 nan 8.230 nan 0.000 0.434 114 F N 0.327 120.229 119.950 -0.079 0.000 2.161 114 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 114 F C 2.528 178.297 175.800 -0.052 0.000 1.089 114 F CA 1.246 59.201 58.000 -0.074 0.000 1.282 114 F CB -1.492 37.480 39.000 -0.046 0.000 1.010 114 F HN 0.068 nan 8.300 nan 0.000 0.485 115 G N 0.275 109.170 108.800 0.158 0.000 2.453 115 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 115 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 115 G C 1.667 176.593 174.900 0.044 0.000 1.201 115 G CA 1.022 46.173 45.100 0.085 0.000 0.784 115 G HN 0.272 nan 8.290 nan 0.000 0.545 116 N N 1.271 119.975 118.700 0.007 0.000 2.244 116 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 116 N C 2.456 177.961 175.510 -0.009 0.000 1.016 116 N CA 1.140 54.185 53.050 -0.009 0.000 0.866 116 N CB -0.344 38.119 38.487 -0.041 0.000 0.980 116 N HN 0.323 nan 8.380 nan 0.000 0.430 117 A N 1.627 124.400 122.820 -0.078 0.000 1.969 117 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 117 A C 2.225 179.842 177.584 0.055 0.000 1.169 117 A CA 0.923 52.874 52.037 -0.143 0.000 0.635 117 A CB -0.241 18.476 19.000 -0.473 0.000 0.810 117 A HN 0.217 nan 8.150 nan 0.000 0.445 118 R N -0.688 119.851 120.500 0.065 0.000 2.153 118 R HA 0.062 4.402 4.340 -0.000 0.000 0.218 118 R C 1.706 178.070 176.300 0.106 0.000 1.072 118 R CA 0.841 57.000 56.100 0.099 0.000 0.990 118 R CB -0.256 30.099 30.300 0.092 0.000 0.889 118 R HN 0.400 nan 8.270 nan 0.000 0.452 119 I N 1.160 121.789 120.570 0.099 0.000 2.315 119 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 119 I C 2.266 178.473 176.117 0.150 0.000 1.117 119 I CA 1.346 62.715 61.300 0.115 0.000 1.404 119 I CB -0.654 37.399 38.000 0.088 0.000 1.071 119 I HN 0.184 nan 8.210 nan 0.000 0.419 120 L N 0.101 121.424 121.223 0.167 0.000 2.056 120 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 120 L C 2.187 179.189 176.870 0.221 0.000 1.078 120 L CA 1.169 56.166 54.840 0.261 0.000 0.749 120 L CB -0.604 41.660 42.059 0.342 0.000 0.901 120 L HN 0.177 nan 8.230 nan 0.000 0.433 121 D N -0.667 119.822 120.400 0.149 0.000 2.133 121 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 121 D C 2.342 178.638 176.300 -0.006 0.000 0.997 121 D CA 1.592 55.613 54.000 0.036 0.000 0.840 121 D CB -0.107 40.735 40.800 0.069 0.000 0.947 121 D HN 0.132 nan 8.370 nan 0.000 0.452 122 S N -0.381 115.350 115.700 0.051 0.000 2.356 122 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 122 S C 2.119 176.679 174.600 -0.067 0.000 1.032 122 S CA 1.057 59.272 58.200 0.025 0.000 1.005 122 S CB -0.238 63.048 63.200 0.144 0.000 0.867 122 S HN 0.059 nan 8.310 nan 0.000 0.449 123 V N 2.215 122.191 119.914 0.103 0.000 2.358 123 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 123 V C 2.860 179.007 176.094 0.089 0.000 1.047 123 V CA 1.633 64.022 62.300 0.149 0.000 1.035 123 V CB -1.393 30.607 31.823 0.295 0.000 0.658 123 V HN 0.602 nan 8.190 nan 0.000 0.452 124 A N -0.290 122.578 122.820 0.081 0.000 1.908 124 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 124 A C 2.293 179.709 177.584 -0.280 0.000 1.181 124 A CA 2.119 53.972 52.037 -0.306 0.000 0.627 124 A CB -0.528 18.102 19.000 -0.616 0.000 0.818 124 A HN 0.625 nan 8.150 nan 0.000 0.445 125 E N -0.649 119.391 120.200 -0.267 0.000 2.058 125 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 125 E C 2.099 178.482 176.600 -0.362 0.000 0.997 125 E CA 1.135 57.361 56.400 -0.289 0.000 0.801 125 E CB -0.432 29.115 29.700 -0.255 0.000 0.746 125 E HN 0.520 nan 8.360 nan 0.000 0.450 126 G N 0.429 108.898 108.800 -0.550 0.000 2.418 126 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 126 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 126 G C 1.647 176.453 174.900 -0.156 0.000 1.158 126 G CA 0.999 45.755 45.100 -0.573 0.000 0.771 126 G HN 0.225 nan 8.290 nan 0.000 0.545 127 V N 2.151 122.014 119.914 -0.084 0.000 2.237 127 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 127 V C 2.753 178.831 176.094 -0.028 0.000 1.046 127 V CA 2.495 64.817 62.300 0.036 0.000 1.007 127 V CB -0.624 31.297 31.823 0.163 0.000 0.638 127 V HN 0.693 nan 8.190 nan 0.000 0.445 128 K N 0.953 121.288 120.400 -0.109 0.000 2.442 128 K HA -0.198 4.122 4.320 -0.000 0.000 0.198 128 K C 1.974 178.483 176.600 -0.153 0.000 1.044 128 K CA 1.829 58.041 56.287 -0.125 0.000 0.948 128 K CB -0.143 32.255 32.500 -0.170 0.000 0.762 128 K HN 0.466 nan 8.250 nan 0.000 0.472 129 K N -0.549 119.714 120.400 -0.228 0.000 2.244 129 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 129 K C 0.745 177.125 176.600 -0.366 0.000 1.052 129 K CA 0.322 56.386 56.287 -0.372 0.000 0.980 129 K CB 0.216 32.352 32.500 -0.607 0.000 0.838 129 K HN 0.162 nan 8.250 nan 0.000 0.481 130 Y N -0.197 120.082 120.300 -0.036 0.000 2.498 130 Y HA 0.189 4.739 4.550 -0.000 0.000 0.259 130 Y C 0.427 176.332 175.900 0.009 0.000 1.086 130 Y CA -0.781 57.317 58.100 -0.004 0.000 1.287 130 Y CB 0.668 39.136 38.460 0.013 0.000 1.146 130 Y HN 0.174 nan 8.280 nan 0.000 0.523 131 C N -1.596 117.790 119.300 0.143 0.000 3.006 131 C HA 0.352 4.812 4.460 -0.000 0.000 0.359 131 C C 0.568 175.601 174.990 0.071 0.000 1.103 131 C CA -1.660 57.421 59.018 0.104 0.000 1.286 131 C CB 1.076 28.882 27.740 0.111 0.000 1.694 131 C HN 0.483 nan 8.230 nan 0.000 0.511 132 N N 0.248 118.983 118.700 0.060 0.000 2.371 132 N HA -0.262 4.478 4.740 -0.000 0.000 0.235 132 N C 0.626 176.202 175.510 0.111 0.000 1.326 132 N CA 1.851 54.948 53.050 0.079 0.000 0.785 132 N CB -0.661 37.873 38.487 0.077 0.000 1.235 132 N HN 1.313 nan 8.380 nan 0.000 0.598 133 A N 0.146 123.025 122.820 0.099 0.000 2.332 133 A HA 0.455 4.775 4.320 -0.000 0.000 0.258 133 A C 0.012 177.642 177.584 0.078 0.000 1.087 133 A CA -0.371 51.724 52.037 0.096 0.000 0.802 133 A CB 0.305 19.349 19.000 0.074 0.000 1.042 133 A HN 0.164 nan 8.150 nan 0.000 0.489 134 F N 2.350 122.152 119.950 -0.247 0.000 2.391 134 F HA 0.512 5.039 4.527 -0.000 0.000 0.359 134 F C -0.389 175.269 175.800 -0.236 0.000 1.122 134 F CA -0.908 56.846 58.000 -0.410 0.000 1.120 134 F CB 0.885 39.209 39.000 -1.125 0.000 1.142 134 F HN 0.217 nan 8.300 nan 0.000 0.483 135 V N 8.294 127.943 119.914 -0.443 0.000 2.394 135 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 135 V C 0.075 175.770 176.094 -0.665 0.000 1.031 135 V CA -0.653 61.368 62.300 -0.465 0.000 0.881 135 V CB 1.393 33.039 31.823 -0.294 0.000 0.982 135 V HN 0.571 nan 8.190 nan 0.000 0.451 136 I N 4.536 124.765 120.570 -0.567 0.000 2.354 136 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 136 I C -0.244 175.670 176.117 -0.339 0.000 1.007 136 I CA -0.078 60.947 61.300 -0.458 0.000 1.167 136 I CB 1.261 39.045 38.000 -0.359 0.000 1.320 136 I HN 0.544 nan 8.210 nan 0.000 0.458 137 C N 6.910 126.024 119.300 -0.310 0.000 2.365 137 C HA 0.526 4.985 4.460 -0.000 0.000 0.351 137 C C 0.617 175.503 174.990 -0.172 0.000 1.240 137 C CA -0.583 58.273 59.018 -0.270 0.000 2.062 137 C CB 0.295 27.862 27.740 -0.288 0.000 2.387 137 C HN 0.587 nan 8.230 nan 0.000 0.537 138 I N 3.205 123.688 120.570 -0.144 0.000 2.833 138 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 138 I C -0.063 175.991 176.117 -0.104 0.000 1.287 138 I CA 0.490 61.727 61.300 -0.106 0.000 1.046 138 I CB -0.039 37.913 38.000 -0.080 0.000 1.612 138 I HN 0.705 nan 8.210 nan 0.000 0.585 139 T N 1.383 115.870 114.554 -0.111 0.000 2.887 139 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 139 T C -0.531 174.100 174.700 -0.116 0.000 1.087 139 T CA -0.925 61.113 62.100 -0.102 0.000 1.009 139 T CB 2.269 71.085 68.868 -0.086 0.000 1.203 139 T HN 0.211 nan 8.240 nan 0.000 0.518 140 N N 1.338 119.968 118.700 -0.117 0.000 2.260 140 N HA 0.375 5.115 4.740 -0.000 0.000 0.293 140 N C -3.197 172.246 175.510 -0.112 0.000 1.058 140 N CA -1.501 51.469 53.050 -0.133 0.000 0.824 140 N CB 2.290 40.667 38.487 -0.183 0.000 1.551 140 N HN 0.213 nan 8.380 nan 0.000 0.475 141 P HA 0.057 nan 4.420 nan 0.000 0.264 141 P C 1.166 178.413 177.300 -0.088 0.000 1.229 141 P CA -0.368 62.674 63.100 -0.097 0.000 0.780 141 P CB 0.603 32.255 31.700 -0.079 0.000 0.808 142 L N 4.721 125.890 121.223 -0.090 0.000 1.976 142 L HA -0.282 4.058 4.340 -0.000 0.000 0.223 142 L C 1.646 178.478 176.870 -0.062 0.000 1.081 142 L CA 2.156 56.949 54.840 -0.079 0.000 0.784 142 L CB -0.960 41.060 42.059 -0.064 0.000 0.896 142 L HN 0.364 nan 8.230 nan 0.000 0.438 143 D N -1.063 119.319 120.400 -0.030 0.000 2.158 143 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 143 D C 2.224 178.513 176.300 -0.019 0.000 0.995 143 D CA 1.780 55.781 54.000 0.002 0.000 0.846 143 D CB -0.206 40.612 40.800 0.029 0.000 0.941 143 D HN 0.357 nan 8.370 nan 0.000 0.456 144 V N 1.385 121.278 119.914 -0.036 0.000 2.283 144 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 144 V C 2.544 178.611 176.094 -0.045 0.000 1.039 144 V CA 1.120 63.396 62.300 -0.041 0.000 1.016 144 V CB -0.313 31.468 31.823 -0.071 0.000 0.650 144 V HN 0.153 nan 8.190 nan 0.000 0.449 145 M N -0.346 119.217 119.600 -0.062 0.000 2.159 145 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 145 M C 2.226 178.520 176.300 -0.009 0.000 1.063 145 M CA 1.524 56.810 55.300 -0.024 0.000 1.110 145 M CB -1.161 31.408 32.600 -0.051 0.000 1.374 145 M HN 0.275 nan 8.290 nan 0.000 0.411 146 V N -0.542 119.295 119.914 -0.128 0.000 2.270 146 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 146 V C 2.604 178.441 176.094 -0.428 0.000 1.043 146 V CA 2.064 64.199 62.300 -0.275 0.000 1.014 146 V CB -0.987 30.602 31.823 -0.389 0.000 0.645 146 V HN 0.497 nan 8.190 nan 0.000 0.447 147 S N -0.911 114.518 115.700 -0.453 0.000 2.370 147 S HA -0.320 4.150 4.470 -0.000 0.000 0.226 147 S C 2.069 176.643 174.600 -0.045 0.000 1.033 147 S CA 2.279 60.314 58.200 -0.275 0.000 1.011 147 S CB -0.428 62.804 63.200 0.054 0.000 0.852 147 S HN 0.820 nan 8.310 nan 0.000 0.457 148 H N -0.159 118.858 119.070 -0.087 0.000 2.293 148 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 148 H C 1.759 177.059 175.328 -0.047 0.000 1.082 148 H CA 2.256 58.271 56.048 -0.054 0.000 1.308 148 H CB -0.851 28.878 29.762 -0.054 0.000 1.375 148 H HN 0.490 nan 8.280 nan 0.000 0.495 149 F N 1.096 120.963 119.950 -0.138 0.000 2.120 149 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 149 F C 2.685 178.374 175.800 -0.185 0.000 1.095 149 F CA 1.996 59.888 58.000 -0.179 0.000 1.249 149 F CB -0.345 38.576 39.000 -0.133 0.000 0.995 149 F HN 0.272 nan 8.300 nan 0.000 0.480 150 Q N 1.109 120.879 119.800 -0.049 0.000 2.096 150 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 150 Q C 2.149 178.063 176.000 -0.143 0.000 0.982 150 Q CA 1.898 57.679 55.803 -0.036 0.000 0.850 150 Q CB -0.278 28.525 28.738 0.109 0.000 0.901 150 Q HN 0.470 nan 8.270 nan 0.000 0.422 151 K N -0.214 120.086 120.400 -0.165 0.000 1.985 151 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 151 K C 2.172 178.609 176.600 -0.271 0.000 1.047 151 K CA 1.946 58.125 56.287 -0.180 0.000 0.932 151 K CB -0.360 32.045 32.500 -0.158 0.000 0.716 151 K HN 0.295 nan 8.250 nan 0.000 0.439 152 V N -0.491 119.170 119.914 -0.421 0.000 2.667 152 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 152 V C 2.224 178.061 176.094 -0.428 0.000 1.065 152 V CA 1.975 64.031 62.300 -0.406 0.000 1.083 152 V CB -0.353 31.187 31.823 -0.471 0.000 0.692 152 V HN 0.333 nan 8.190 nan 0.000 0.468 153 S N 0.688 116.029 115.700 -0.599 0.000 2.414 153 S HA 0.225 4.695 4.470 -0.000 0.000 0.227 153 S C 2.026 176.429 174.600 -0.329 0.000 1.022 153 S CA 1.352 59.193 58.200 -0.598 0.000 0.958 153 S CB -0.333 62.266 63.200 -1.002 0.000 0.797 153 S HN 1.911 nan 8.310 nan 0.000 0.493 154 G N 0.903 109.545 108.800 -0.263 0.000 2.179 154 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 154 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 154 G C 0.041 174.867 174.900 -0.124 0.000 0.977 154 G CA 0.332 45.331 45.100 -0.168 0.000 0.641 154 G HN 0.555 nan 8.290 nan 0.000 0.533 155 L N 0.986 122.145 121.223 -0.107 0.000 2.452 155 L HA 0.306 4.646 4.340 -0.000 0.000 0.267 155 L C -1.527 175.318 176.870 -0.042 0.000 1.188 155 L CA -1.741 53.074 54.840 -0.041 0.000 0.821 155 L CB 0.172 42.251 42.059 0.032 0.000 1.102 155 L HN -0.079 nan 8.230 nan 0.000 0.470 156 P HA -0.029 nan 4.420 nan 0.000 0.266 156 P C 0.402 177.666 177.300 -0.060 0.000 1.195 156 P CA 0.002 63.008 63.100 -0.158 0.000 0.768 156 P CB 0.272 31.904 31.700 -0.114 0.000 0.838 157 H N 2.777 121.820 119.070 -0.046 0.000 2.456 157 H HA -0.146 4.410 4.556 -0.000 0.000 0.296 157 H C 1.010 176.409 175.328 0.118 0.000 1.079 157 H CA 1.149 57.207 56.048 0.017 0.000 1.322 157 H CB -0.492 29.040 29.762 -0.384 0.000 1.388 157 H HN 0.431 nan 8.280 nan 0.000 0.538 158 N N 1.446 120.353 118.700 0.346 0.000 2.550 158 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 158 N C 1.009 176.712 175.510 0.322 0.000 1.110 158 N CA 0.417 53.656 53.050 0.315 0.000 0.912 158 N CB -0.027 38.603 38.487 0.239 0.000 0.968 158 N HN 0.269 nan 8.380 nan 0.000 0.448 159 K N 0.626 121.197 120.400 0.286 0.000 2.358 159 K HA 0.253 4.573 4.320 -0.000 0.000 0.197 159 K C -0.274 176.471 176.600 0.242 0.000 1.025 159 K CA -0.057 56.438 56.287 0.346 0.000 1.104 159 K CB 1.175 33.802 32.500 0.212 0.000 0.855 159 K HN 0.043 nan 8.250 nan 0.000 0.531 160 V N 1.988 122.043 119.914 0.235 0.000 2.483 160 V HA 0.321 4.441 4.120 -0.000 0.000 0.297 160 V C 0.015 176.215 176.094 0.177 0.000 1.027 160 V CA -1.094 61.275 62.300 0.115 0.000 0.855 160 V CB 1.571 33.517 31.823 0.205 0.000 0.995 160 V HN 0.341 nan 8.190 nan 0.000 0.424 161 C N 2.084 121.346 119.300 -0.064 0.000 3.285 161 C HA 1.053 5.513 4.460 -0.000 0.000 0.320 161 C C 0.239 175.164 174.990 -0.110 0.000 1.411 161 C CA -0.363 58.670 59.018 0.026 0.000 1.429 161 C CB 1.433 29.201 27.740 0.046 0.000 1.812 161 C HN 1.123 nan 8.230 nan 0.000 0.454 162 G N 0.815 109.592 108.800 -0.037 0.000 2.524 162 G HA2 0.615 4.575 3.960 -0.000 0.000 0.310 162 G HA3 0.615 4.575 3.960 -0.000 0.000 0.310 162 G C -1.053 173.824 174.900 -0.039 0.000 1.279 162 G CA -0.460 44.595 45.100 -0.075 0.000 0.974 162 G HN 0.917 nan 8.290 nan 0.000 0.484 163 M N 2.349 121.917 119.600 -0.054 0.000 2.108 163 M HA 0.623 5.103 4.480 -0.000 0.000 0.354 163 M C 0.253 176.551 176.300 -0.003 0.000 1.229 163 M CA -0.462 54.826 55.300 -0.021 0.000 1.081 163 M CB 0.790 33.373 32.600 -0.028 0.000 1.606 163 M HN 0.787 nan 8.290 nan 0.000 0.467 164 A N 4.126 126.962 122.820 0.026 0.000 1.429 164 A HA 0.286 4.606 4.320 -0.000 0.000 0.212 164 A C 1.377 178.996 177.584 0.058 0.000 1.863 164 A CA 0.529 52.602 52.037 0.060 0.000 1.494 164 A CB -1.075 17.975 19.000 0.084 0.000 1.413 164 A HN 0.736 nan 8.150 nan 0.000 0.338 165 G N 0.489 109.312 108.800 0.038 0.000 2.469 165 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 165 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 165 G C 1.457 176.379 174.900 0.037 0.000 1.150 165 G CA 1.972 47.089 45.100 0.028 0.000 0.763 165 G HN 0.564 nan 8.290 nan 0.000 0.561 166 V N 0.597 120.536 119.914 0.041 0.000 2.343 166 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 166 V C 2.663 178.779 176.094 0.036 0.000 1.051 166 V CA 1.693 64.018 62.300 0.041 0.000 1.036 166 V CB -0.431 31.419 31.823 0.045 0.000 0.654 166 V HN 0.381 nan 8.190 nan 0.000 0.451 167 L N 0.372 121.621 121.223 0.043 0.000 2.005 167 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 167 L C 2.161 179.054 176.870 0.038 0.000 1.072 167 L CA 2.125 56.993 54.840 0.047 0.000 0.744 167 L CB -0.945 41.157 42.059 0.072 0.000 0.895 167 L HN 0.288 nan 8.230 nan 0.000 0.433 168 D N -0.622 119.803 120.400 0.043 0.000 2.084 168 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 168 D C 2.222 178.539 176.300 0.029 0.000 0.990 168 D CA 1.740 55.748 54.000 0.014 0.000 0.826 168 D CB -0.229 40.548 40.800 -0.038 0.000 0.971 168 D HN 0.376 nan 8.370 nan 0.000 0.453 169 S N 0.506 116.238 115.700 0.054 0.000 2.382 169 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 169 S C 2.221 176.857 174.600 0.060 0.000 1.027 169 S CA 0.927 59.197 58.200 0.116 0.000 0.991 169 S CB -0.173 63.084 63.200 0.094 0.000 0.823 169 S HN 0.161 nan 8.310 nan 0.000 0.469 170 S N 1.406 117.108 115.700 0.002 0.000 2.382 170 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 170 S C 1.944 176.448 174.600 -0.160 0.000 1.027 170 S CA 0.972 59.139 58.200 -0.054 0.000 0.991 170 S CB -0.154 63.024 63.200 -0.038 0.000 0.823 170 S HN 0.454 nan 8.310 nan 0.000 0.469 171 R N -0.088 120.289 120.500 -0.206 0.000 2.062 171 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 171 R C 2.062 177.932 176.300 -0.717 0.000 1.128 171 R CA 1.190 56.954 56.100 -0.560 0.000 0.960 171 R CB -0.479 29.593 30.300 -0.381 0.000 0.855 171 R HN 0.327 nan 8.270 nan 0.000 0.432 172 F N 2.276 121.993 119.950 -0.388 0.000 2.065 172 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 172 F C 2.067 177.774 175.800 -0.154 0.000 1.112 172 F CA 1.608 59.505 58.000 -0.172 0.000 1.212 172 F CB -0.314 38.656 39.000 -0.050 0.000 0.975 172 F HN -0.152 nan 8.300 nan 0.000 0.476 173 R N -0.860 119.554 120.500 -0.143 0.000 2.096 173 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 173 R C 2.113 178.315 176.300 -0.163 0.000 1.127 173 R CA 1.948 57.929 56.100 -0.197 0.000 0.968 173 R CB -0.999 29.230 30.300 -0.118 0.000 0.861 173 R HN 0.261 nan 8.270 nan 0.000 0.440 174 T N 0.870 115.282 114.554 -0.237 0.000 2.746 174 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 174 T C 1.342 176.008 174.700 -0.056 0.000 1.039 174 T CA 1.255 63.233 62.100 -0.202 0.000 1.142 174 T CB -0.191 68.484 68.868 -0.322 0.000 0.866 174 T HN 0.071 nan 8.240 nan 0.000 0.444 175 F N 0.853 120.799 119.950 -0.006 0.000 2.234 175 F HA 0.192 4.719 4.527 -0.000 0.000 0.299 175 F C 2.081 177.900 175.800 0.031 0.000 1.087 175 F CA -0.460 57.550 58.000 0.016 0.000 1.340 175 F CB -1.048 37.964 39.000 0.020 0.000 1.031 175 F HN 0.176 nan 8.300 nan 0.000 0.500 176 I N -0.146 120.506 120.570 0.137 0.000 2.202 176 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 176 I C 2.649 178.884 176.117 0.196 0.000 1.091 176 I CA 1.151 62.511 61.300 0.100 0.000 1.368 176 I CB -0.769 37.191 38.000 -0.065 0.000 1.058 176 I HN 0.067 nan 8.210 nan 0.000 0.410 177 A N 0.285 123.173 122.820 0.114 0.000 1.908 177 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 177 A C 2.239 179.897 177.584 0.123 0.000 1.181 177 A CA 1.780 53.887 52.037 0.116 0.000 0.627 177 A CB -0.720 18.306 19.000 0.043 0.000 0.818 177 A HN 0.480 nan 8.150 nan 0.000 0.445 178 Q N -1.624 118.246 119.800 0.115 0.000 2.124 178 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 178 Q C 2.167 178.187 176.000 0.033 0.000 0.977 178 Q CA 1.438 57.294 55.803 0.088 0.000 0.850 178 Q CB -0.304 28.516 28.738 0.136 0.000 0.901 178 Q HN 0.896 nan 8.270 nan 0.000 0.429 179 H N -0.197 118.832 119.070 -0.068 0.000 2.299 179 H HA -0.108 4.448 4.556 -0.000 0.000 0.302 179 H C 1.351 176.468 175.328 -0.352 0.000 1.078 179 H CA 1.474 57.366 56.048 -0.261 0.000 1.323 179 H CB -0.061 29.435 29.762 -0.443 0.000 1.381 179 H HN 0.233 nan 8.280 nan 0.000 0.498 180 F N 0.293 120.255 119.950 0.019 0.000 2.661 180 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 180 F C 1.919 177.679 175.800 -0.066 0.000 1.137 180 F CA 0.874 58.837 58.000 -0.061 0.000 1.454 180 F CB -0.103 38.827 39.000 -0.116 0.000 1.103 180 F HN 0.402 nan 8.300 nan 0.000 0.577 181 G N 1.275 110.124 108.800 0.081 0.000 2.246 181 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.273 181 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.273 181 G C -0.109 174.832 174.900 0.069 0.000 1.055 181 G CA 0.204 45.331 45.100 0.046 0.000 0.851 181 G HN 0.535 nan 8.290 nan 0.000 0.500 182 V N -3.098 116.870 119.914 0.090 0.000 2.960 182 V HA 0.837 4.957 4.120 -0.000 0.000 0.315 182 V C 0.511 176.628 176.094 0.039 0.000 1.087 182 V CA -1.496 60.841 62.300 0.062 0.000 0.982 182 V CB 1.903 33.762 31.823 0.060 0.000 1.039 182 V HN 0.472 nan 8.190 nan 0.000 0.437 183 N N 1.937 120.650 118.700 0.022 0.000 2.411 183 N HA 0.154 4.894 4.740 -0.000 0.000 0.261 183 N C 1.105 176.618 175.510 0.004 0.000 1.248 183 N CA 0.840 53.896 53.050 0.010 0.000 0.885 183 N CB 1.449 39.939 38.487 0.005 0.000 1.062 183 N HN 1.057 nan 8.380 nan 0.000 0.471 184 A N 3.223 126.042 122.820 -0.003 0.000 1.972 184 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 184 A C 2.140 179.710 177.584 -0.023 0.000 1.169 184 A CA 1.602 53.628 52.037 -0.017 0.000 0.635 184 A CB -0.604 18.378 19.000 -0.030 0.000 0.810 184 A HN 0.720 nan 8.150 nan 0.000 0.446 185 S N 0.066 115.757 115.700 -0.016 0.000 2.442 185 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 185 S C 0.914 175.505 174.600 -0.014 0.000 1.007 185 S CA 1.172 59.363 58.200 -0.014 0.000 0.965 185 S CB -0.251 62.944 63.200 -0.009 0.000 0.773 185 S HN 0.586 nan 8.310 nan 0.000 0.504 186 D N 0.841 121.233 120.400 -0.014 0.000 2.328 186 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 186 D C -0.151 176.134 176.300 -0.026 0.000 1.072 186 D CA 0.203 54.194 54.000 -0.015 0.000 0.850 186 D CB 0.394 41.189 40.800 -0.009 0.000 0.922 186 D HN 0.161 nan 8.370 nan 0.000 0.516 187 V N 0.533 120.425 119.914 -0.035 0.000 2.472 187 V HA 0.293 4.413 4.120 -0.000 0.000 0.290 187 V C 0.233 176.293 176.094 -0.058 0.000 1.037 187 V CA -0.605 61.660 62.300 -0.057 0.000 0.908 187 V CB 1.982 33.761 31.823 -0.073 0.000 0.985 187 V HN -0.099 nan 8.190 nan 0.000 0.454 188 S N 3.275 118.939 115.700 -0.060 0.000 2.456 188 S HA 0.839 5.309 4.470 -0.000 0.000 0.316 188 S C -0.474 174.085 174.600 -0.069 0.000 1.089 188 S CA 0.001 58.176 58.200 -0.042 0.000 1.101 188 S CB 0.870 64.059 63.200 -0.018 0.000 0.995 188 S HN 1.253 nan 8.310 nan 0.000 0.468 189 A N 5.081 127.867 122.820 -0.057 0.000 2.500 189 A HA 0.618 4.937 4.320 -0.000 0.000 0.291 189 A C -1.234 176.433 177.584 0.138 0.000 1.048 189 A CA -0.899 51.104 52.037 -0.057 0.000 0.791 189 A CB 1.047 19.768 19.000 -0.464 0.000 1.309 189 A HN 0.707 nan 8.150 nan 0.000 0.397 190 N N 0.447 119.286 118.700 0.232 0.000 2.384 190 N HA 0.649 5.389 4.740 -0.000 0.000 0.301 190 N C -1.184 174.454 175.510 0.215 0.000 1.133 190 N CA -0.357 52.813 53.050 0.200 0.000 0.853 190 N CB 2.341 40.901 38.487 0.121 0.000 1.241 190 N HN 0.348 nan 8.380 nan 0.000 0.502 191 V N 2.885 122.859 119.914 0.099 0.000 2.407 191 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 191 V C 0.496 176.565 176.094 -0.042 0.000 1.018 191 V CA -0.692 61.594 62.300 -0.024 0.000 0.842 191 V CB 1.087 32.864 31.823 -0.076 0.000 0.996 191 V HN 0.562 nan 8.190 nan 0.000 0.426 192 I N 2.057 122.582 120.570 -0.074 0.000 3.573 192 I HA 1.078 5.248 4.170 -0.000 0.000 0.285 192 I C 0.723 176.765 176.117 -0.125 0.000 1.203 192 I CA -0.263 60.967 61.300 -0.116 0.000 1.033 192 I CB 1.738 39.625 38.000 -0.187 0.000 1.348 192 I HN 0.862 nan 8.210 nan 0.000 0.525 193 G N 0.028 108.739 108.800 -0.148 0.000 2.542 193 G HA2 0.052 4.012 3.960 -0.000 0.000 0.235 193 G HA3 0.052 4.012 3.960 -0.000 0.000 0.235 193 G C -0.023 174.834 174.900 -0.072 0.000 1.286 193 G CA -0.176 44.857 45.100 -0.112 0.000 0.904 193 G HN 1.341 nan 8.290 nan 0.000 0.577 194 G N -2.133 106.636 108.800 -0.051 0.000 3.365 194 G HA2 0.604 4.564 3.960 -0.000 0.000 0.185 194 G HA3 0.604 4.564 3.960 -0.000 0.000 0.185 194 G C 0.049 174.952 174.900 0.004 0.000 1.565 194 G CA 0.787 45.880 45.100 -0.011 0.000 0.984 194 G HN 0.952 nan 8.290 nan 0.000 0.604 195 H N -1.595 117.435 119.070 -0.067 0.000 2.927 195 H HA 0.477 5.033 4.556 -0.000 0.000 0.316 195 H C 1.047 176.339 175.328 -0.059 0.000 1.403 195 H CA 0.411 56.413 56.048 -0.077 0.000 1.288 195 H CB 1.447 31.131 29.762 -0.129 0.000 1.944 195 H HN 1.030 nan 8.280 nan 0.000 0.629 196 G N 1.028 109.872 108.800 0.074 0.000 2.591 196 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.298 196 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.298 196 G C 0.540 175.462 174.900 0.037 0.000 1.195 196 G CA 0.763 45.925 45.100 0.104 0.000 0.989 196 G HN 0.689 nan 8.290 nan 0.000 0.551 197 D N 1.519 121.943 120.400 0.040 0.000 2.323 197 D HA 0.094 4.734 4.640 -0.000 0.000 0.209 197 D C 2.358 178.650 176.300 -0.013 0.000 0.973 197 D CA 1.289 55.299 54.000 0.016 0.000 0.874 197 D CB -0.586 40.230 40.800 0.026 0.000 0.930 197 D HN 0.633 nan 8.370 nan 0.000 0.521 198 G N 0.723 109.515 108.800 -0.015 0.000 2.572 198 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 198 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 198 G C 0.864 175.728 174.900 -0.060 0.000 1.133 198 G CA -0.236 44.847 45.100 -0.028 0.000 0.791 198 G HN 0.177 nan 8.290 nan 0.000 0.538 199 M N 1.288 120.830 119.600 -0.096 0.000 2.252 199 M HA 0.323 4.803 4.480 -0.000 0.000 0.333 199 M C -1.019 175.201 176.300 -0.132 0.000 1.111 199 M CA 0.478 55.685 55.300 -0.154 0.000 1.140 199 M CB 1.044 33.489 32.600 -0.258 0.000 1.538 199 M HN -0.132 nan 8.290 nan 0.000 0.448 200 V N 7.132 126.961 119.914 -0.143 0.000 2.454 200 V HA 0.322 4.442 4.120 -0.000 0.000 0.267 200 V C -2.280 173.707 176.094 -0.178 0.000 0.993 200 V CA -1.180 61.041 62.300 -0.132 0.000 0.836 200 V CB 0.946 32.717 31.823 -0.086 0.000 1.055 200 V HN 0.733 nan 8.190 nan 0.000 0.452 201 P HA 0.198 nan 4.420 nan 0.000 0.274 201 P C 0.041 177.216 177.300 -0.208 0.000 1.291 201 P CA 0.168 62.925 63.100 -0.572 0.000 0.815 201 P CB 1.193 32.087 31.700 -1.342 0.000 0.897 202 A N 3.947 126.792 122.820 0.042 0.000 2.655 202 A HA 0.173 4.493 4.320 -0.000 0.000 0.297 202 A C 1.767 179.519 177.584 0.281 0.000 1.461 202 A CA 0.068 52.193 52.037 0.147 0.000 1.146 202 A CB -0.867 18.216 19.000 0.140 0.000 1.108 202 A HN 0.614 nan 8.150 nan 0.000 0.550 203 T N -0.127 114.584 114.554 0.261 0.000 2.778 203 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 203 T C 1.726 176.534 174.700 0.181 0.000 1.050 203 T CA 2.011 64.282 62.100 0.284 0.000 1.137 203 T CB -0.690 68.301 68.868 0.205 0.000 0.860 203 T HN 0.876 nan 8.240 nan 0.000 0.468 204 S N 1.868 117.653 115.700 0.141 0.000 2.515 204 S HA -0.008 4.461 4.470 -0.000 0.000 0.231 204 S C 2.089 176.747 174.600 0.097 0.000 0.987 204 S CA 0.669 58.931 58.200 0.103 0.000 0.936 204 S CB -0.571 62.680 63.200 0.085 0.000 0.766 204 S HN 0.805 nan 8.310 nan 0.000 0.528 205 S N 0.419 116.193 115.700 0.123 0.000 2.548 205 S HA 0.240 4.710 4.470 -0.000 0.000 0.215 205 S C 0.442 175.084 174.600 0.069 0.000 0.976 205 S CA -0.471 57.790 58.200 0.103 0.000 0.908 205 S CB -0.396 62.884 63.200 0.134 0.000 0.781 205 S HN 0.247 nan 8.310 nan 0.000 0.519 206 V N 3.377 123.329 119.914 0.062 0.000 2.614 206 V HA 0.626 4.746 4.120 -0.000 0.000 0.291 206 V C 0.270 176.373 176.094 0.016 0.000 1.049 206 V CA 0.107 62.402 62.300 -0.008 0.000 1.038 206 V CB 0.677 32.472 31.823 -0.047 0.000 0.980 206 V HN 0.685 nan 8.190 nan 0.000 0.481 207 S N 2.644 118.338 115.700 -0.009 0.000 2.543 207 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 207 S C -0.588 174.007 174.600 -0.007 0.000 1.149 207 S CA -0.567 57.644 58.200 0.019 0.000 0.866 207 S CB 1.881 65.081 63.200 0.000 0.000 1.111 207 S HN 0.232 nan 8.310 nan 0.000 0.457 208 V N 0.599 120.536 119.914 0.039 0.000 3.539 208 V HA 0.271 4.391 4.120 -0.000 0.000 0.262 208 V C -1.626 174.473 176.094 0.010 0.000 1.381 208 V CA 0.084 62.371 62.300 -0.022 0.000 1.060 208 V CB -0.864 30.848 31.823 -0.185 0.000 0.842 208 V HN 0.670 nan 8.190 nan 0.000 0.445 209 P HA 0.195 nan 4.420 nan 0.000 0.338 209 P C 1.389 178.713 177.300 0.040 0.000 1.417 209 P CA 1.164 64.234 63.100 -0.050 0.000 0.868 209 P CB -0.031 31.638 31.700 -0.052 0.000 2.131 210 S N -1.978 113.796 115.700 0.123 0.000 2.366 210 S HA -0.337 4.133 4.470 -0.000 0.000 0.256 210 S C 1.884 176.520 174.600 0.059 0.000 1.360 210 S CA 2.342 60.593 58.200 0.085 0.000 1.742 210 S CB -2.682 60.546 63.200 0.046 0.000 2.399 210 S HN 0.299 nan 8.310 nan 0.000 0.631 211 S N 1.408 117.092 115.700 -0.027 0.000 2.399 211 S HA 0.131 4.601 4.470 -0.000 0.000 0.231 211 S C 1.338 175.900 174.600 -0.064 0.000 1.022 211 S CA 1.462 59.599 58.200 -0.106 0.000 0.983 211 S CB -0.599 62.450 63.200 -0.251 0.000 0.803 211 S HN 0.643 nan 8.310 nan 0.000 0.480 212 F N 1.381 121.362 119.950 0.050 0.000 2.216 212 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 212 F C 1.992 177.866 175.800 0.123 0.000 1.085 212 F CA 0.694 58.766 58.000 0.119 0.000 1.326 212 F CB -0.404 38.729 39.000 0.221 0.000 1.027 212 F HN 0.173 nan 8.300 nan 0.000 0.497 213 I N 0.058 120.787 120.570 0.266 0.000 2.202 213 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 213 I C 2.126 178.315 176.117 0.119 0.000 1.091 213 I CA 1.453 62.854 61.300 0.168 0.000 1.368 213 I CB -0.432 37.639 38.000 0.119 0.000 1.058 213 I HN 0.066 nan 8.210 nan 0.000 0.410 214 K N 0.595 121.048 120.400 0.089 0.000 2.097 214 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 214 K C 1.937 178.575 176.600 0.063 0.000 1.050 214 K CA 1.123 57.444 56.287 0.057 0.000 0.938 214 K CB -0.149 32.367 32.500 0.027 0.000 0.718 214 K HN 0.416 nan 8.250 nan 0.000 0.442 215 Q N 0.348 120.197 119.800 0.083 0.000 2.482 215 Q HA 0.062 4.402 4.340 -0.000 0.000 0.209 215 Q C 0.614 176.688 176.000 0.123 0.000 0.961 215 Q CA 0.252 56.110 55.803 0.091 0.000 0.945 215 Q CB 0.221 29.019 28.738 0.099 0.000 1.012 215 Q HN 0.395 nan 8.270 nan 0.000 0.515 219 I N 0.652 121.338 120.570 0.193 0.000 2.785 219 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 219 I C -0.664 175.478 176.117 0.042 0.000 1.446 219 I CA -0.095 61.224 61.300 0.032 0.000 1.028 219 I CB 2.397 40.286 38.000 -0.184 0.000 1.349 219 I HN 0.060 nan 8.210 nan 0.000 0.438 220 T N 1.821 116.376 114.554 0.002 0.000 2.934 220 T HA 0.304 4.654 4.350 -0.000 0.000 0.283 220 T C 0.511 175.213 174.700 0.003 0.000 1.005 220 T CA -0.391 61.720 62.100 0.018 0.000 1.041 220 T CB 1.870 70.749 68.868 0.018 0.000 1.042 220 T HN 0.684 nan 8.240 nan 0.000 0.505 221 Q N 0.488 120.302 119.800 0.023 0.000 2.124 221 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 221 Q C 1.804 177.813 176.000 0.015 0.000 0.977 221 Q CA 1.870 57.688 55.803 0.026 0.000 0.850 221 Q CB -0.439 28.318 28.738 0.033 0.000 0.901 221 Q HN 0.861 nan 8.270 nan 0.000 0.429 222 E N 0.239 120.445 120.200 0.009 0.000 2.110 222 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 222 E C 0.520 177.117 176.600 -0.005 0.000 0.988 222 E CA 0.786 57.188 56.400 0.004 0.000 0.804 222 E CB -0.074 29.628 29.700 0.003 0.000 0.745 222 E HN 0.474 nan 8.360 nan 0.000 0.458 226 D N 2.091 122.518 120.400 0.045 0.000 2.144 226 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 226 D C 1.812 178.138 176.300 0.042 0.000 0.978 226 D CA 1.249 55.276 54.000 0.044 0.000 0.833 226 D CB 0.010 40.825 40.800 0.025 0.000 0.961 226 D HN 0.354 nan 8.370 nan 0.000 0.470 227 E N 0.989 121.205 120.200 0.026 0.000 2.153 227 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 227 E C 2.112 178.749 176.600 0.061 0.000 0.988 227 E CA 0.439 56.845 56.400 0.010 0.000 0.811 227 E CB 0.052 29.741 29.700 -0.019 0.000 0.746 227 E HN 0.184 nan 8.360 nan 0.000 0.466 228 I N 0.709 121.349 120.570 0.116 0.000 2.163 228 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 228 I C 2.688 178.979 176.117 0.289 0.000 1.081 228 I CA 0.588 62.034 61.300 0.244 0.000 1.353 228 I CB -1.475 36.702 38.000 0.295 0.000 1.054 228 I HN -0.025 nan 8.210 nan 0.000 0.407 229 V N 0.886 120.922 119.914 0.204 0.000 2.324 229 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 229 V C 2.794 178.909 176.094 0.035 0.000 1.060 229 V CA 1.952 64.283 62.300 0.051 0.000 1.042 229 V CB -0.712 31.122 31.823 0.019 0.000 0.650 229 V HN 0.490 nan 8.190 nan 0.000 0.450 230 C N -1.162 118.175 119.300 0.061 0.000 2.457 230 C HA -0.106 4.354 4.460 -0.000 0.000 0.278 230 C C 2.731 177.780 174.990 0.099 0.000 1.309 230 C CA 0.908 59.956 59.018 0.049 0.000 1.735 230 C CB -1.256 26.494 27.740 0.017 0.000 1.992 230 C HN 0.706 nan 8.230 nan 0.000 0.493 231 H N 1.377 120.424 119.070 -0.037 0.000 2.421 231 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 231 H C 2.066 177.449 175.328 0.093 0.000 1.087 231 H CA 2.068 58.034 56.048 -0.138 0.000 1.330 231 H CB -0.539 28.949 29.762 -0.458 0.000 1.388 231 H HN 0.361 nan 8.280 nan 0.000 0.526 232 T N 0.673 115.419 114.554 0.321 0.000 2.746 232 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 232 T C 2.166 176.968 174.700 0.170 0.000 1.039 232 T CA 1.123 63.409 62.100 0.310 0.000 1.142 232 T CB 0.069 68.986 68.868 0.081 0.000 0.866 232 T HN 0.376 nan 8.240 nan 0.000 0.444 233 R N 0.804 121.369 120.500 0.108 0.000 2.115 233 R HA 0.096 4.436 4.340 -0.000 0.000 0.226 233 R C 2.269 178.722 176.300 0.256 0.000 1.100 233 R CA 1.048 57.210 56.100 0.102 0.000 0.980 233 R CB -0.319 30.015 30.300 0.057 0.000 0.875 233 R HN 0.561 nan 8.270 nan 0.000 0.445 234 I N -3.806 116.883 120.570 0.200 0.000 4.018 234 I HA 0.331 4.500 4.170 -0.000 0.000 0.337 234 I C 1.812 177.965 176.117 0.061 0.000 1.327 234 I CA 0.052 61.401 61.300 0.081 0.000 1.100 234 I CB 0.324 38.294 38.000 -0.049 0.000 1.025 234 I HN -0.185 nan 8.210 nan 0.000 0.396 235 A N 2.429 125.403 122.820 0.257 0.000 1.958 235 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 235 A C 2.044 179.758 177.584 0.217 0.000 1.178 235 A CA 2.282 54.492 52.037 0.288 0.000 0.642 235 A CB -1.234 17.997 19.000 0.384 0.000 0.816 235 A HN 0.923 nan 8.150 nan 0.000 0.453 236 W N 0.746 122.148 121.300 0.169 0.000 2.358 236 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 236 W C 1.851 178.438 176.519 0.113 0.000 1.208 236 W CA 1.665 59.095 57.345 0.141 0.000 1.274 236 W CB -0.392 29.162 29.460 0.156 0.000 1.138 236 W HN 0.238 nan 8.180 nan 0.000 0.515 237 K N 0.758 120.379 120.400 -1.299 0.000 2.097 237 K HA -0.257 4.063 4.320 -0.000 0.000 0.205 237 K C 2.247 178.595 176.600 -0.421 0.000 1.050 237 K CA 1.878 57.474 56.287 -1.152 0.000 0.938 237 K CB -0.528 31.237 32.500 -1.226 0.000 0.718 237 K HN 0.406 nan 8.250 nan 0.000 0.442 238 E N 0.274 120.324 120.200 -0.250 0.000 2.160 238 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 238 E C 0.961 177.542 176.600 -0.032 0.000 0.991 238 E CA 0.985 57.328 56.400 -0.095 0.000 0.810 238 E CB 0.188 29.891 29.700 0.005 0.000 0.742 238 E HN 0.114 nan 8.360 nan 0.000 0.466 239 V N 2.552 122.468 119.914 0.003 0.000 3.570 239 V HA -0.111 4.009 4.120 -0.000 0.000 0.293 239 V C 0.401 176.529 176.094 0.057 0.000 1.237 239 V CA 0.910 63.247 62.300 0.061 0.000 1.226 239 V CB -0.978 30.917 31.823 0.120 0.000 1.028 239 V HN 0.325 nan 8.190 nan 0.000 0.430 240 D N 0.986 121.372 120.400 -0.024 0.000 5.433 240 D HA -0.351 4.289 4.640 -0.000 0.000 0.212 240 D C 1.449 177.752 176.300 0.006 0.000 1.965 240 D CA 2.585 56.573 54.000 -0.020 0.000 0.850 240 D CB -0.571 40.197 40.800 -0.054 0.000 0.568 240 D HN 0.595 nan 8.370 nan 0.000 1.136 241 N N -0.139 118.570 118.700 0.015 0.000 2.300 241 N HA 0.077 4.817 4.740 -0.000 0.000 0.179 241 N C 1.642 177.182 175.510 0.050 0.000 1.016 241 N CA 0.525 53.592 53.050 0.028 0.000 0.876 241 N CB 0.097 38.603 38.487 0.031 0.000 0.979 241 N HN 0.304 nan 8.380 nan 0.000 0.432 242 L N 0.209 121.474 121.223 0.070 0.000 2.399 242 L HA 0.101 4.441 4.340 -0.000 0.000 0.206 242 L C 0.494 177.410 176.870 0.076 0.000 1.261 242 L CA 0.051 54.949 54.840 0.096 0.000 2.863 242 L CB -1.253 40.889 42.059 0.139 0.000 2.728 242 L HN 0.210 nan 8.230 nan 0.000 1.097 243 T N -0.127 114.459 114.554 0.053 0.000 2.222 243 T HA 0.091 4.441 4.350 -0.000 0.000 0.214 243 T C 0.231 174.967 174.700 0.061 0.000 1.016 243 T CA 0.123 62.252 62.100 0.048 0.000 1.386 243 T CB -1.309 67.576 68.868 0.029 0.000 1.003 243 T HN 1.268 nan 8.240 nan 0.000 0.403 244 G N 2.535 111.375 108.800 0.065 0.000 2.707 244 G HA2 0.372 4.332 3.960 -0.000 0.000 0.686 244 G HA3 0.372 4.332 3.960 -0.000 0.000 0.686 244 G C -0.177 174.803 174.900 0.133 0.000 1.315 244 G CA 0.082 45.227 45.100 0.076 0.000 0.832 244 G HN 2.458 nan 8.290 nan 0.000 0.573 245 T N -1.480 113.167 114.554 0.155 0.000 2.905 245 T HA 0.931 5.280 4.350 -0.000 0.000 0.283 245 T C 0.866 175.718 174.700 0.254 0.000 1.031 245 T CA 0.472 62.698 62.100 0.211 0.000 1.002 245 T CB 1.467 70.457 68.868 0.205 0.000 1.200 245 T HN 2.439 nan 8.240 nan 0.000 0.560 246 A N 0.697 123.651 122.820 0.224 0.000 2.565 246 A HA 0.427 4.747 4.320 -0.000 0.000 0.237 246 A C 0.302 177.986 177.584 0.166 0.000 1.053 246 A CA 0.134 52.262 52.037 0.151 0.000 0.755 246 A CB -0.787 18.302 19.000 0.149 0.000 0.980 246 A HN 1.215 nan 8.150 nan 0.000 0.506 247 Y N -0.858 119.439 120.300 -0.005 0.000 2.476 247 Y HA 0.308 4.858 4.550 -0.000 0.000 0.274 247 Y C 1.297 177.141 175.900 -0.093 0.000 1.120 247 Y CA -0.233 57.806 58.100 -0.100 0.000 1.214 247 Y CB -0.266 38.063 38.460 -0.219 0.000 1.285 247 Y HN 0.405 nan 8.280 nan 0.000 0.520 248 F N 1.943 121.719 119.950 -0.291 0.000 2.075 248 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 248 F C 2.678 178.463 175.800 -0.025 0.000 1.113 248 F CA 1.931 59.856 58.000 -0.126 0.000 1.218 248 F CB -0.399 38.472 39.000 -0.216 0.000 0.984 248 F HN 0.234 nan 8.300 nan 0.000 0.472 249 A N -0.076 122.840 122.820 0.161 0.000 1.897 249 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 249 A C -0.367 177.269 177.584 0.087 0.000 1.181 249 A CA 1.172 53.271 52.037 0.104 0.000 0.620 249 A CB -1.892 17.153 19.000 0.074 0.000 0.821 249 A HN 0.200 nan 8.150 nan 0.000 0.443 250 P HA -0.097 nan 4.420 nan 0.000 0.218 250 P C 1.685 179.024 177.300 0.064 0.000 1.149 250 P CA 1.789 64.929 63.100 0.067 0.000 0.817 250 P CB -0.031 31.707 31.700 0.064 0.000 0.785 251 A N 0.073 122.944 122.820 0.085 0.000 1.873 251 A HA -0.067 4.252 4.320 -0.000 0.000 0.215 251 A C 2.319 179.953 177.584 0.084 0.000 1.186 251 A CA 1.945 54.034 52.037 0.086 0.000 0.616 251 A CB -1.597 17.473 19.000 0.116 0.000 0.823 251 A HN 0.174 nan 8.150 nan 0.000 0.442 252 A N 0.013 122.891 122.820 0.097 0.000 1.908 252 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 252 A C 2.519 180.139 177.584 0.061 0.000 1.181 252 A CA 2.291 54.375 52.037 0.079 0.000 0.627 252 A CB -1.107 17.939 19.000 0.077 0.000 0.818 252 A HN 1.079 nan 8.150 nan 0.000 0.445 253 A N -0.032 122.823 122.820 0.057 0.000 1.865 253 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 253 A C 2.569 180.183 177.584 0.049 0.000 1.191 253 A CA 2.570 54.636 52.037 0.049 0.000 0.623 253 A CB -1.251 17.776 19.000 0.045 0.000 0.826 253 A HN 1.183 nan 8.150 nan 0.000 0.444 254 A N -0.682 122.163 122.820 0.041 0.000 1.883 254 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 254 A C 2.260 179.876 177.584 0.053 0.000 1.186 254 A CA 2.025 54.081 52.037 0.032 0.000 0.624 254 A CB -1.142 17.865 19.000 0.012 0.000 0.822 254 A HN 0.474 nan 8.150 nan 0.000 0.444 255 V N 0.389 120.338 119.914 0.058 0.000 2.287 255 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 255 V C 2.604 178.745 176.094 0.078 0.000 1.053 255 V CA 2.281 64.621 62.300 0.067 0.000 1.027 255 V CB -0.622 31.237 31.823 0.060 0.000 0.646 255 V HN 0.436 nan 8.190 nan 0.000 0.447 256 K N -0.478 119.964 120.400 0.070 0.000 2.063 256 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 256 K C 2.089 178.750 176.600 0.100 0.000 1.048 256 K CA 1.756 58.086 56.287 0.072 0.000 0.928 256 K CB -0.472 32.063 32.500 0.058 0.000 0.713 256 K HN 0.472 nan 8.250 nan 0.000 0.442 257 M N -0.203 119.466 119.600 0.116 0.000 2.132 257 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 257 M C 2.334 178.789 176.300 0.259 0.000 1.065 257 M CA 1.569 56.976 55.300 0.178 0.000 1.122 257 M CB -0.377 32.314 32.600 0.152 0.000 1.365 257 M HN 0.080 nan 8.290 nan 0.000 0.411 258 A N 0.391 123.336 122.820 0.207 0.000 1.902 258 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 258 A C 1.946 179.667 177.584 0.230 0.000 1.181 258 A CA 1.746 53.931 52.037 0.248 0.000 0.623 258 A CB -0.669 18.427 19.000 0.160 0.000 0.818 258 A HN 0.514 nan 8.150 nan 0.000 0.443 259 E N -0.336 119.954 120.200 0.150 0.000 2.051 259 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 259 E C 2.349 179.005 176.600 0.093 0.000 0.991 259 E CA 0.999 57.461 56.400 0.103 0.000 0.799 259 E CB -0.321 29.421 29.700 0.070 0.000 0.748 259 E HN 0.608 nan 8.360 nan 0.000 0.449 260 A N 0.603 123.487 122.820 0.106 0.000 1.948 260 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 260 A C 2.005 179.619 177.584 0.051 0.000 1.177 260 A CA 1.678 53.759 52.037 0.074 0.000 0.636 260 A CB -0.690 18.367 19.000 0.094 0.000 0.815 260 A HN 0.434 nan 8.150 nan 0.000 0.449 261 Y N 0.095 120.363 120.300 -0.054 0.000 2.153 261 Y HA -0.011 4.539 4.550 -0.000 0.000 0.289 261 Y C 1.991 177.838 175.900 -0.089 0.000 1.119 261 Y CA 1.613 59.608 58.100 -0.176 0.000 1.116 261 Y CB -0.428 37.863 38.460 -0.282 0.000 1.004 261 Y HN 0.170 nan 8.280 nan 0.000 0.501 262 L N 0.274 121.496 121.223 -0.001 0.000 2.127 262 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 262 L C 1.685 178.480 176.870 -0.126 0.000 1.089 262 L CA 1.437 56.227 54.840 -0.082 0.000 0.757 262 L CB -0.450 41.650 42.059 0.068 0.000 0.899 262 L HN 0.147 nan 8.230 nan 0.000 0.434 263 K N -0.288 120.065 120.400 -0.079 0.000 2.387 263 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 263 K C -0.034 176.511 176.600 -0.093 0.000 1.022 263 K CA 0.041 56.286 56.287 -0.069 0.000 1.128 263 K CB -0.306 32.178 32.500 -0.027 0.000 0.853 263 K HN 0.111 nan 8.250 nan 0.000 0.523 264 D N 1.884 122.193 120.400 -0.151 0.000 2.704 264 D HA -0.188 4.452 4.640 -0.000 0.000 0.232 264 D C 0.148 176.401 176.300 -0.078 0.000 1.183 264 D CA 0.715 54.627 54.000 -0.147 0.000 0.647 264 D CB -0.609 40.098 40.800 -0.154 0.000 1.013 264 D HN 0.193 nan 8.370 nan 0.000 0.415 265 K N 0.537 120.907 120.400 -0.051 0.000 2.366 265 K HA -0.027 4.293 4.320 -0.000 0.000 0.198 265 K C 0.820 177.411 176.600 -0.016 0.000 1.044 265 K CA 0.413 56.686 56.287 -0.024 0.000 0.973 265 K CB 0.194 32.691 32.500 -0.006 0.000 0.767 265 K HN 0.085 nan 8.250 nan 0.000 0.475 266 K N -0.521 119.868 120.400 -0.018 0.000 3.096 266 K HA -0.170 4.150 4.320 -0.000 0.000 0.266 266 K C -0.752 175.852 176.600 0.006 0.000 1.043 266 K CA 0.789 57.072 56.287 -0.007 0.000 0.758 266 K CB -2.213 30.282 32.500 -0.009 0.000 1.260 266 K HN 0.397 nan 8.250 nan 0.000 0.481 267 A N -0.357 122.472 122.820 0.015 0.000 2.316 267 A HA 0.542 4.862 4.320 -0.000 0.000 0.284 267 A C 0.191 177.795 177.584 0.033 0.000 1.115 267 A CA -0.508 51.544 52.037 0.025 0.000 0.812 267 A CB 0.890 19.910 19.000 0.032 0.000 1.064 267 A HN 0.116 nan 8.150 nan 0.000 0.489 268 V N 3.006 122.939 119.914 0.031 0.000 2.415 268 V HA 0.243 4.363 4.120 -0.000 0.000 0.267 268 V C -0.210 175.911 176.094 0.046 0.000 1.042 268 V CA 0.133 62.454 62.300 0.036 0.000 1.000 268 V CB 0.382 32.224 31.823 0.032 0.000 1.015 268 V HN 0.524 nan 8.190 nan 0.000 0.478 269 V N 8.344 128.291 119.914 0.056 0.000 2.409 269 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 269 V C -2.280 173.852 176.094 0.063 0.000 1.017 269 V CA -1.718 60.622 62.300 0.067 0.000 0.841 269 V CB 2.219 34.099 31.823 0.095 0.000 1.003 269 V HN 0.691 nan 8.190 nan 0.000 0.426 270 P HA 0.327 nan 4.420 nan 0.000 0.280 270 P C -0.517 176.808 177.300 0.041 0.000 1.300 270 P CA 0.135 63.259 63.100 0.040 0.000 0.785 270 P CB 0.875 32.598 31.700 0.037 0.000 0.874 271 C N 0.355 119.681 119.300 0.042 0.000 3.336 271 C HA 0.582 5.042 4.460 -0.000 0.000 0.339 271 C C 0.248 175.271 174.990 0.054 0.000 1.468 271 C CA -0.953 58.095 59.018 0.050 0.000 1.287 271 C CB 1.226 29.010 27.740 0.074 0.000 1.682 271 C HN 0.455 nan 8.230 nan 0.000 0.451 272 S N 1.007 116.749 115.700 0.070 0.000 2.423 272 S HA 0.594 5.064 4.470 -0.000 0.000 0.302 272 S C 0.084 174.832 174.600 0.246 0.000 1.143 272 S CA 0.508 58.779 58.200 0.120 0.000 1.080 272 S CB -1.096 62.157 63.200 0.088 0.000 1.081 272 S HN 1.759 nan 8.310 nan 0.000 0.522 273 A N 4.416 127.356 122.820 0.200 0.000 2.479 273 A HA 0.723 5.043 4.320 -0.000 0.000 0.296 273 A C -0.911 176.557 177.584 -0.194 0.000 1.121 273 A CA -0.833 51.302 52.037 0.163 0.000 0.743 273 A CB 0.734 19.796 19.000 0.104 0.000 1.323 273 A HN 0.808 nan 8.150 nan 0.000 0.415 274 F N 1.501 121.038 119.950 -0.688 0.000 2.462 274 F HA 0.417 4.944 4.527 -0.000 0.000 0.360 274 F C 0.147 175.697 175.800 -0.417 0.000 1.134 274 F CA -0.287 57.171 58.000 -0.904 0.000 1.148 274 F CB 0.235 38.601 39.000 -1.057 0.000 1.147 274 F HN 0.549 nan 8.300 nan 0.000 0.550 275 C N 6.424 125.297 119.300 -0.712 0.000 2.281 275 C HA 0.532 4.992 4.460 -0.000 0.000 0.325 275 C C 0.978 175.672 174.990 -0.494 0.000 1.282 275 C CA 0.324 59.117 59.018 -0.374 0.000 1.640 275 C CB -0.379 27.262 27.740 -0.166 0.000 2.288 275 C HN 1.001 nan 8.230 nan 0.000 0.507 276 S N 2.901 118.470 115.700 -0.218 0.000 2.589 276 S HA 0.157 4.627 4.470 -0.000 0.000 0.235 276 S C 0.382 174.965 174.600 -0.029 0.000 1.051 276 S CA 0.146 58.259 58.200 -0.146 0.000 0.978 276 S CB -0.220 63.001 63.200 0.034 0.000 0.929 276 S HN 0.746 nan 8.310 nan 0.000 0.523 277 N N 0.708 119.429 118.700 0.035 0.000 2.536 277 N HA 0.343 5.083 4.740 -0.000 0.000 0.286 277 N C -1.289 173.939 175.510 -0.470 0.000 1.577 277 N CA -0.198 52.761 53.050 -0.151 0.000 0.883 277 N CB 0.382 38.765 38.487 -0.173 0.000 1.390 277 N HN 0.449 nan 8.380 nan 0.000 0.491 278 H N -1.682 117.373 119.070 -0.026 0.000 3.037 278 H HA 0.258 4.814 4.556 -0.000 0.000 0.355 278 H C -0.819 174.539 175.328 0.049 0.000 1.263 278 H CA -0.649 55.365 56.048 -0.056 0.000 1.129 278 H CB 0.554 30.302 29.762 -0.024 0.000 1.861 278 H HN -0.012 nan 8.280 nan 0.000 0.546 279 Y N 0.453 120.801 120.300 0.080 0.000 3.721 279 Y HA -0.224 4.326 4.550 -0.000 0.000 0.218 279 Y C 1.672 177.569 175.900 -0.006 0.000 1.188 279 Y CA 1.414 59.530 58.100 0.027 0.000 1.607 279 Y CB -1.791 36.679 38.460 0.018 0.000 1.496 279 Y HN 1.181 nan 8.280 nan 0.000 0.626 280 G N -1.492 107.339 108.800 0.051 0.000 2.196 280 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.268 280 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.268 280 G C 0.278 175.187 174.900 0.015 0.000 0.975 280 G CA 0.525 45.637 45.100 0.020 0.000 0.648 280 G HN 1.383 nan 8.290 nan 0.000 0.538 281 V N -2.326 117.601 119.914 0.023 0.000 2.997 281 V HA 0.847 4.967 4.120 -0.000 0.000 0.311 281 V C 1.263 177.327 176.094 -0.050 0.000 1.066 281 V CA 0.283 62.571 62.300 -0.020 0.000 1.039 281 V CB 1.695 33.492 31.823 -0.044 0.000 1.081 281 V HN 0.503 nan 8.190 nan 0.000 0.467 282 K N 1.032 121.391 120.400 -0.067 0.000 2.348 282 K HA 0.682 5.002 4.320 -0.000 0.000 0.194 282 K C 0.629 177.165 176.600 -0.107 0.000 1.052 282 K CA 0.555 56.807 56.287 -0.058 0.000 1.004 282 K CB 0.652 33.140 32.500 -0.020 0.000 0.873 282 K HN 1.498 nan 8.250 nan 0.000 0.523 286 Y N 4.012 124.259 120.300 -0.089 0.000 2.335 286 Y HA 0.724 5.274 4.550 -0.000 0.000 0.331 286 Y C 0.880 176.741 175.900 -0.065 0.000 1.094 286 Y CA 0.224 58.302 58.100 -0.037 0.000 1.253 286 Y CB 1.134 39.627 38.460 0.056 0.000 1.203 286 Y HN 0.688 nan 8.280 nan 0.000 0.508 287 M N 0.532 120.160 119.600 0.046 0.000 2.732 287 M HA 0.637 5.117 4.480 -0.000 0.000 0.272 287 M C -0.542 175.731 176.300 -0.046 0.000 1.203 287 M CA -1.178 54.110 55.300 -0.020 0.000 0.841 287 M CB 1.405 33.950 32.600 -0.093 0.000 1.685 287 M HN 0.585 nan 8.290 nan 0.000 0.492 288 G N 1.604 110.359 108.800 -0.075 0.000 2.367 288 G HA2 0.519 4.479 3.960 -0.000 0.000 0.280 288 G HA3 0.519 4.479 3.960 -0.000 0.000 0.280 288 G C -0.371 174.425 174.900 -0.173 0.000 1.175 288 G CA -0.105 44.944 45.100 -0.085 0.000 1.001 288 G HN 1.158 nan 8.290 nan 0.000 0.437 289 V N 0.596 120.434 119.914 -0.126 0.000 3.114 289 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 289 V C -2.942 173.131 176.094 -0.035 0.000 1.168 289 V CA -3.051 59.155 62.300 -0.157 0.000 1.015 289 V CB 2.496 34.230 31.823 -0.149 0.000 1.050 289 V HN 0.373 nan 8.190 nan 0.000 0.433 290 P HA 0.349 nan 4.420 nan 0.000 0.280 290 P C -0.065 177.254 177.300 0.032 0.000 1.386 290 P CA 0.250 63.376 63.100 0.043 0.000 0.899 290 P CB 0.380 32.124 31.700 0.075 0.000 1.098 291 T N 1.196 115.771 114.554 0.036 0.000 2.912 291 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 291 T C 0.072 174.796 174.700 0.040 0.000 0.989 291 T CA -0.780 61.341 62.100 0.035 0.000 0.995 291 T CB 0.688 69.597 68.868 0.069 0.000 1.077 291 T HN -0.016 nan 8.240 nan 0.000 0.531 292 I N 1.797 122.388 120.570 0.035 0.000 2.355 292 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 292 I C -0.274 175.867 176.117 0.039 0.000 0.999 292 I CA -1.249 60.070 61.300 0.031 0.000 1.163 292 I CB 0.882 38.893 38.000 0.018 0.000 1.316 292 I HN 0.712 nan 8.210 nan 0.000 0.454 293 I N 5.152 125.747 120.570 0.042 0.000 2.412 293 I HA 0.699 4.869 4.170 -0.000 0.000 0.296 293 I C 0.635 176.745 176.117 -0.013 0.000 0.987 293 I CA -0.144 61.172 61.300 0.028 0.000 1.180 293 I CB 2.179 40.224 38.000 0.073 0.000 1.340 293 I HN 0.680 nan 8.210 nan 0.000 0.455 294 G N 4.045 112.814 108.800 -0.051 0.000 2.911 294 G HA2 0.235 4.195 3.960 -0.000 0.000 0.299 294 G HA3 0.235 4.195 3.960 -0.000 0.000 0.299 294 G C 0.336 175.119 174.900 -0.195 0.000 1.283 294 G CA -0.495 44.546 45.100 -0.098 0.000 0.805 294 G HN 0.627 nan 8.290 nan 0.000 0.548 295 K N -0.580 119.659 120.400 -0.269 0.000 2.218 295 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 295 K C 0.916 177.378 176.600 -0.230 0.000 1.046 295 K CA 1.790 57.821 56.287 -0.427 0.000 0.933 295 K CB -0.067 32.281 32.500 -0.254 0.000 0.728 295 K HN 0.397 nan 8.250 nan 0.000 0.454 296 N N 0.408 119.076 118.700 -0.053 0.000 2.273 296 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 296 N C 0.282 175.840 175.510 0.080 0.000 1.134 296 N CA 0.396 53.482 53.050 0.059 0.000 0.856 296 N CB 0.571 39.077 38.487 0.030 0.000 1.068 296 N HN 0.450 nan 8.380 nan 0.000 0.510 297 G N 0.570 109.379 108.800 0.015 0.000 2.514 297 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 297 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 297 G C -0.339 174.537 174.900 -0.041 0.000 1.150 297 G CA -0.167 44.761 45.100 -0.287 0.000 0.959 297 G HN 0.091 nan 8.290 nan 0.000 0.556 298 V N 2.755 122.758 119.914 0.148 0.000 2.403 298 V HA 0.347 4.467 4.120 -0.000 0.000 0.265 298 V C 0.836 176.993 176.094 0.105 0.000 1.034 298 V CA 0.813 63.203 62.300 0.150 0.000 1.036 298 V CB 0.376 32.320 31.823 0.202 0.000 1.032 298 V HN 0.597 nan 8.190 nan 0.000 0.478 302 I N 1.401 121.870 120.570 -0.167 0.000 2.569 302 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 302 I C -0.930 175.005 176.117 -0.303 0.000 1.088 302 I CA -0.968 60.173 61.300 -0.265 0.000 1.047 302 I CB 1.686 39.432 38.000 -0.424 0.000 1.237 302 I HN 0.261 nan 8.210 nan 0.000 0.421 303 L N 5.647 126.810 121.223 -0.100 0.000 2.326 303 L HA 0.321 4.661 4.340 -0.000 0.000 0.278 303 L C 0.394 177.270 176.870 0.011 0.000 1.092 303 L CA -0.078 54.744 54.840 -0.029 0.000 0.810 303 L CB 0.458 42.532 42.059 0.024 0.000 1.153 303 L HN 0.448 nan 8.230 nan 0.000 0.439 304 E N 2.900 123.081 120.200 -0.031 0.000 2.046 304 E HA 0.222 4.572 4.350 -0.000 0.000 0.279 304 E C -0.850 175.712 176.600 -0.063 0.000 0.989 304 E CA -0.784 55.513 56.400 -0.172 0.000 0.798 304 E CB 1.235 30.851 29.700 -0.141 0.000 1.086 304 E HN 0.254 nan 8.360 nan 0.000 0.399 305 L N 2.720 123.971 121.223 0.047 0.000 2.418 305 L HA 0.111 4.451 4.340 -0.000 0.000 0.265 305 L C 0.419 177.329 176.870 0.065 0.000 1.143 305 L CA 0.093 55.004 54.840 0.118 0.000 0.809 305 L CB 0.612 42.812 42.059 0.235 0.000 1.124 305 L HN 0.276 nan 8.230 nan 0.000 0.456 306 D N 2.163 122.598 120.400 0.059 0.000 2.483 306 D HA 0.294 4.934 4.640 -0.000 0.000 0.220 306 D C -0.508 175.832 176.300 0.068 0.000 1.173 306 D CA -0.246 53.780 54.000 0.043 0.000 0.964 306 D CB 0.009 40.828 40.800 0.032 0.000 1.046 306 D HN 0.089 nan 8.370 nan 0.000 0.517 307 L N 1.517 122.789 121.223 0.081 0.000 2.418 307 L HA 0.322 4.662 4.340 -0.000 0.000 0.265 307 L C 1.461 178.368 176.870 0.062 0.000 1.143 307 L CA -0.375 54.518 54.840 0.089 0.000 0.809 307 L CB 0.726 42.857 42.059 0.119 0.000 1.124 307 L HN 0.247 nan 8.230 nan 0.000 0.456 308 T N -1.230 113.359 114.554 0.058 0.000 2.902 308 T HA 0.383 4.733 4.350 -0.000 0.000 0.280 308 T C -1.709 173.015 174.700 0.040 0.000 0.992 308 T CA -1.623 60.504 62.100 0.045 0.000 1.015 308 T CB 1.336 70.231 68.868 0.045 0.000 1.044 308 T HN 0.513 nan 8.240 nan 0.000 0.520 309 P HA -0.180 nan 4.420 nan 0.000 0.215 309 P C 1.787 179.103 177.300 0.026 0.000 1.163 309 P CA 1.083 64.199 63.100 0.027 0.000 0.894 309 P CB -0.018 31.695 31.700 0.022 0.000 0.791 310 L N -0.466 120.772 121.223 0.025 0.000 2.265 310 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 310 L C 2.311 179.193 176.870 0.021 0.000 1.117 310 L CA 1.584 56.436 54.840 0.021 0.000 0.782 310 L CB -0.500 41.571 42.059 0.020 0.000 0.914 310 L HN -0.083 nan 8.230 nan 0.000 0.441 311 E N -0.874 119.343 120.200 0.028 0.000 2.122 311 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 311 E C 2.108 178.728 176.600 0.033 0.000 0.977 311 E CA 0.778 57.195 56.400 0.028 0.000 0.820 311 E CB -0.002 29.723 29.700 0.043 0.000 0.770 311 E HN 0.635 nan 8.360 nan 0.000 0.462 312 Q N 0.914 120.740 119.800 0.044 0.000 2.167 312 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 312 Q C 2.120 178.140 176.000 0.033 0.000 0.970 312 Q CA 1.047 56.881 55.803 0.052 0.000 0.855 312 Q CB -0.021 28.748 28.738 0.052 0.000 0.911 312 Q HN 0.081 nan 8.270 nan 0.000 0.438 313 K N 1.085 121.499 120.400 0.023 0.000 2.001 313 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 313 K C 2.016 178.622 176.600 0.009 0.000 1.048 313 K CA 0.914 57.210 56.287 0.016 0.000 0.932 313 K CB -0.079 32.429 32.500 0.014 0.000 0.715 313 K HN 0.134 nan 8.250 nan 0.000 0.437 314 L N 1.032 122.258 121.223 0.005 0.000 2.042 314 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 314 L C 2.613 179.476 176.870 -0.012 0.000 1.076 314 L CA 0.720 55.557 54.840 -0.005 0.000 0.749 314 L CB -0.535 41.517 42.059 -0.012 0.000 0.893 314 L HN 0.267 nan 8.230 nan 0.000 0.432 315 L N 0.289 121.505 121.223 -0.010 0.000 2.083 315 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 315 L C 2.372 179.233 176.870 -0.015 0.000 1.083 315 L CA 2.034 56.860 54.840 -0.024 0.000 0.752 315 L CB -1.009 41.041 42.059 -0.015 0.000 0.899 315 L HN 0.144 nan 8.230 nan 0.000 0.433 316 G N -1.171 107.630 108.800 0.003 0.000 2.446 316 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 316 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 316 G C 1.436 176.335 174.900 -0.002 0.000 1.168 316 G CA 0.830 45.933 45.100 0.005 0.000 0.771 316 G HN 0.522 nan 8.290 nan 0.000 0.551 317 E N 0.145 120.343 120.200 -0.002 0.000 2.118 317 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 317 E C 2.684 179.280 176.600 -0.007 0.000 0.992 317 E CA 1.105 57.503 56.400 -0.003 0.000 0.804 317 E CB -0.156 29.543 29.700 -0.001 0.000 0.741 317 E HN 0.405 nan 8.360 nan 0.000 0.458 318 S N 0.305 115.996 115.700 -0.015 0.000 2.383 318 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 318 S C 1.941 176.529 174.600 -0.019 0.000 1.026 318 S CA 0.759 58.947 58.200 -0.020 0.000 0.981 318 S CB -0.121 63.058 63.200 -0.034 0.000 0.818 318 S HN 0.170 nan 8.310 nan 0.000 0.472 319 I N 1.673 122.230 120.570 -0.021 0.000 2.202 319 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 319 I C 2.457 178.568 176.117 -0.010 0.000 1.091 319 I CA 1.404 62.692 61.300 -0.020 0.000 1.368 319 I CB -0.534 37.454 38.000 -0.021 0.000 1.058 319 I HN 0.380 nan 8.210 nan 0.000 0.410 320 N N 1.147 119.843 118.700 -0.006 0.000 2.069 320 N HA -0.288 4.451 4.740 -0.000 0.000 0.191 320 N C 1.843 177.353 175.510 -0.001 0.000 1.031 320 N CA 1.843 54.892 53.050 -0.001 0.000 0.852 320 N CB -0.137 38.351 38.487 0.001 0.000 1.018 320 N HN 0.306 nan 8.380 nan 0.000 0.423 321 E N -0.529 119.669 120.200 -0.003 0.000 2.058 321 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 321 E C 1.812 178.408 176.600 -0.006 0.000 0.997 321 E CA 1.484 57.881 56.400 -0.004 0.000 0.801 321 E CB -0.040 29.656 29.700 -0.006 0.000 0.746 321 E HN 0.243 nan 8.360 nan 0.000 0.450 322 V N 1.449 121.360 119.914 -0.005 0.000 2.343 322 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 322 V C 2.278 178.377 176.094 0.007 0.000 1.051 322 V CA 2.043 64.343 62.300 0.000 0.000 1.036 322 V CB -0.811 31.017 31.823 0.008 0.000 0.654 322 V HN 0.365 nan 8.190 nan 0.000 0.451 323 N N 0.559 119.263 118.700 0.007 0.000 2.120 323 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 323 N C 1.963 177.480 175.510 0.010 0.000 1.024 323 N CA 2.322 55.379 53.050 0.013 0.000 0.852 323 N CB -0.314 38.178 38.487 0.008 0.000 1.003 323 N HN 0.630 nan 8.380 nan 0.000 0.424 324 T N -1.404 113.153 114.554 0.005 0.000 2.770 324 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 324 T C 2.085 176.783 174.700 -0.004 0.000 1.039 324 T CA 1.082 63.184 62.100 0.004 0.000 1.142 324 T CB -0.745 68.125 68.868 0.004 0.000 0.868 324 T HN 0.217 nan 8.240 nan 0.000 0.435 325 I N 1.740 122.302 120.570 -0.013 0.000 2.423 325 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 325 I C 2.722 178.810 176.117 -0.048 0.000 1.151 325 I CA 1.027 62.307 61.300 -0.033 0.000 1.421 325 I CB -0.400 37.575 38.000 -0.042 0.000 1.079 325 I HN 0.306 nan 8.210 nan 0.000 0.431 326 S N 0.470 116.156 115.700 -0.025 0.000 2.402 326 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 326 S C 1.895 176.489 174.600 -0.010 0.000 1.021 326 S CA 1.022 59.213 58.200 -0.016 0.000 0.974 326 S CB -0.063 63.151 63.200 0.023 0.000 0.800 326 S HN 0.419 nan 8.310 nan 0.000 0.484 327 K N 1.147 121.547 120.400 -0.001 0.000 2.148 327 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 327 K C 1.599 178.200 176.600 0.002 0.000 1.050 327 K CA 1.256 57.548 56.287 0.009 0.000 0.942 327 K CB -0.232 32.277 32.500 0.015 0.000 0.724 327 K HN 0.417 nan 8.250 nan 0.000 0.446 328 V N -0.240 119.666 119.914 -0.013 0.000 3.563 328 V HA 0.176 4.296 4.120 -0.000 0.000 0.299 328 V C 0.214 176.268 176.094 -0.068 0.000 1.290 328 V CA -0.171 62.127 62.300 -0.003 0.000 1.201 328 V CB -0.881 30.952 31.823 0.017 0.000 1.045 328 V HN 0.020 nan 8.190 nan 0.000 0.425 329 L N 0.000 121.158 121.223 -0.109 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 329 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 329 L CB 0.000 41.883 42.059 -0.293 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502