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 1w8x_1_J DATA FIRST_RESID 4 DATA SEQUENCE VQQLTPAQQA ALRNQQAMAA NLQARQIVLQ QSYPVIQQVE TQTFDPANRS DATA SEQUENCE VFDVTPANVG IVKGFLVKVT AAITNNHATE AVALTDFGPA NLVQRVIYYD DATA SEQUENCE PDNQRHTETS GWHLHFVNTA KQGAPFLSSM VTDSPIKYGD VMNVIDAPAT DATA SEQUENCE IAAGATGELT MYYWVPLAYS ETDLTGAVLA NVPQSKQRLK LEFANNNTAF DATA SEQUENCE AAVGANPLEA IYQGAGAADC EFEEISYTVY QSYLDQLPVG QNGYILPLID DATA SEQUENCE LSTLYNLENS AQAGLTPNVD FVVQYANLYR YLSTIAVFDN GGSFNAGTDI DATA SEQUENCE NYLSQRTANF SDTRKLDPKT WAAQTRRRIA TDFPKGVYYC DNRDKPIYTL DATA SEQUENCE QYGNVGFVVN PKTVNQNARL LMGYEYFTSR TELVNAGTIS 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.235 176.094 0.234 0.000 1.182 4 V CA 0.000 62.378 62.300 0.130 0.000 1.235 4 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 5 Q N 1.393 121.724 119.800 0.884 0.000 2.299 5 Q HA 0.608 4.948 4.340 0.000 0.000 0.246 5 Q C -0.494 175.706 176.000 0.332 0.000 0.935 5 Q CA -0.097 56.350 55.803 1.073 0.000 0.887 5 Q CB 1.709 30.628 28.738 0.301 0.000 1.223 5 Q HN 0.687 nan 8.270 nan 0.000 0.439 6 Q N 0.911 120.851 119.800 0.233 0.000 2.399 6 Q HA 0.440 4.780 4.340 0.000 0.000 0.276 6 Q C -1.107 174.948 176.000 0.091 0.000 1.098 6 Q CA -0.966 54.909 55.803 0.120 0.000 0.827 6 Q CB 1.502 30.288 28.738 0.081 0.000 1.386 6 Q HN 0.349 nan 8.270 nan 0.000 0.443 7 L N 0.330 121.601 121.223 0.081 0.000 2.468 7 L HA 0.404 4.744 4.340 0.000 0.000 0.254 7 L C 0.414 177.338 176.870 0.090 0.000 1.171 7 L CA 0.278 55.172 54.840 0.091 0.000 0.809 7 L CB 0.732 42.865 42.059 0.123 0.000 1.155 7 L HN 0.599 nan 8.230 nan 0.000 0.473 8 T N 0.558 115.160 114.554 0.080 0.000 2.950 8 T HA 0.379 4.729 4.350 0.000 0.000 0.288 8 T C -1.831 172.906 174.700 0.061 0.000 1.035 8 T CA -0.867 61.270 62.100 0.062 0.000 1.028 8 T CB 1.734 70.635 68.868 0.054 0.000 1.109 8 T HN 0.502 nan 8.240 nan 0.000 0.514 9 P HA -0.004 nan 4.420 nan 0.000 0.225 9 P C 1.143 178.460 177.300 0.029 0.000 1.148 9 P CA 0.552 63.670 63.100 0.031 0.000 0.779 9 P CB -0.122 31.589 31.700 0.018 0.000 0.780 10 A N 0.282 123.121 122.820 0.032 0.000 2.125 10 A HA -0.178 4.142 4.320 0.000 0.000 0.219 10 A C 2.180 179.785 177.584 0.036 0.000 1.156 10 A CA 1.159 53.213 52.037 0.029 0.000 0.671 10 A CB -0.968 18.048 19.000 0.026 0.000 0.794 10 A HN 0.287 nan 8.150 nan 0.000 0.459 11 Q N -1.701 118.131 119.800 0.053 0.000 2.389 11 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 11 Q C 2.498 178.539 176.000 0.068 0.000 0.944 11 Q CA 0.956 56.802 55.803 0.072 0.000 0.908 11 Q CB -0.218 28.584 28.738 0.106 0.000 1.002 11 Q HN 0.856 nan 8.270 nan 0.000 0.493 12 Q N 0.893 120.718 119.800 0.042 0.000 2.079 12 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 12 Q C 2.155 178.157 176.000 0.004 0.000 0.974 12 Q CA 1.525 57.332 55.803 0.006 0.000 0.840 12 Q CB -0.802 27.928 28.738 -0.013 0.000 0.898 12 Q HN 0.485 nan 8.270 nan 0.000 0.430 13 A N 0.969 123.795 122.820 0.010 0.000 1.873 13 A HA 0.253 4.573 4.320 0.000 0.000 0.215 13 A C 2.740 180.332 177.584 0.013 0.000 1.186 13 A CA 2.170 54.211 52.037 0.007 0.000 0.616 13 A CB -0.909 18.096 19.000 0.008 0.000 0.823 13 A HN 1.201 nan 8.150 nan 0.000 0.442 14 A N -0.932 121.902 122.820 0.023 0.000 2.076 14 A HA 0.042 4.362 4.320 0.000 0.000 0.220 14 A C 1.766 179.369 177.584 0.032 0.000 1.160 14 A CA 1.554 53.607 52.037 0.027 0.000 0.653 14 A CB -0.416 18.605 19.000 0.035 0.000 0.801 14 A HN 0.405 nan 8.150 nan 0.000 0.455 15 L N -1.187 120.057 121.223 0.034 0.000 2.509 15 L HA 0.200 4.540 4.340 0.000 0.000 0.222 15 L C 1.166 178.046 176.870 0.016 0.000 1.123 15 L CA 0.796 55.658 54.840 0.037 0.000 0.856 15 L CB -0.249 41.840 42.059 0.050 0.000 0.985 15 L HN 0.236 nan 8.230 nan 0.000 0.456 16 R N -0.911 119.593 120.500 0.006 0.000 2.888 16 R HA 0.436 4.776 4.340 0.000 0.000 0.266 16 R C -0.755 175.544 176.300 -0.001 0.000 1.020 16 R CA -0.928 55.170 56.100 -0.004 0.000 0.963 16 R CB 1.137 31.426 30.300 -0.018 0.000 1.197 16 R HN -0.165 nan 8.270 nan 0.000 0.481 17 N N 1.453 120.151 118.700 -0.004 0.000 2.444 17 N HA 0.127 4.867 4.740 0.000 0.000 0.262 17 N C 0.002 175.508 175.510 -0.007 0.000 0.974 17 N CA -0.251 52.797 53.050 -0.002 0.000 0.933 17 N CB 1.721 40.208 38.487 0.000 0.000 1.137 17 N HN 0.503 nan 8.380 nan 0.000 0.498 18 Q N 0.958 120.755 119.800 -0.006 0.000 2.435 18 Q HA -0.021 4.319 4.340 0.000 0.000 0.207 18 Q C 0.848 176.843 176.000 -0.008 0.000 0.956 18 Q CA 0.798 56.595 55.803 -0.009 0.000 0.917 18 Q CB 0.302 29.035 28.738 -0.008 0.000 0.997 18 Q HN 0.612 nan 8.270 nan 0.000 0.497 19 Q N 0.219 120.016 119.800 -0.005 0.000 2.083 19 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 19 Q C 2.141 178.138 176.000 -0.005 0.000 0.969 19 Q CA 1.146 56.947 55.803 -0.003 0.000 0.838 19 Q CB -0.137 28.601 28.738 -0.000 0.000 0.900 19 Q HN 0.327 nan 8.270 nan 0.000 0.436 20 A N 1.341 124.158 122.820 -0.005 0.000 1.877 20 A HA -0.169 4.151 4.320 0.000 0.000 0.216 20 A C 2.146 179.722 177.584 -0.014 0.000 1.186 20 A CA 1.435 53.468 52.037 -0.007 0.000 0.620 20 A CB -0.512 18.484 19.000 -0.006 0.000 0.822 20 A HN 0.260 nan 8.150 nan 0.000 0.443 21 M N -0.607 118.981 119.600 -0.020 0.000 2.132 21 M HA -0.107 4.373 4.480 0.000 0.000 0.263 21 M C 2.558 178.843 176.300 -0.025 0.000 1.065 21 M CA 1.340 56.622 55.300 -0.029 0.000 1.122 21 M CB -0.514 32.065 32.600 -0.035 0.000 1.365 21 M HN 0.479 nan 8.290 nan 0.000 0.411 22 A N 0.669 123.478 122.820 -0.017 0.000 1.902 22 A HA -0.066 4.254 4.320 0.000 0.000 0.217 22 A C 2.399 179.976 177.584 -0.011 0.000 1.181 22 A CA 2.042 54.071 52.037 -0.014 0.000 0.623 22 A CB -0.896 18.098 19.000 -0.009 0.000 0.818 22 A HN 0.491 nan 8.150 nan 0.000 0.443 23 A N 0.214 123.029 122.820 -0.008 0.000 1.873 23 A HA -0.195 4.125 4.320 0.000 0.000 0.215 23 A C 1.959 179.539 177.584 -0.006 0.000 1.186 23 A CA 2.049 54.084 52.037 -0.004 0.000 0.616 23 A CB -0.849 18.151 19.000 0.000 0.000 0.823 23 A HN 0.657 nan 8.150 nan 0.000 0.442 24 N N -0.272 118.421 118.700 -0.011 0.000 2.036 24 N HA -0.200 4.540 4.740 0.000 0.000 0.195 24 N C 1.583 177.082 175.510 -0.019 0.000 1.037 24 N CA 1.899 54.940 53.050 -0.015 0.000 0.855 24 N CB -0.363 38.108 38.487 -0.026 0.000 1.033 24 N HN 0.294 nan 8.380 nan 0.000 0.423 25 L N 1.090 122.299 121.223 -0.024 0.000 2.079 25 L HA -0.136 4.204 4.340 0.000 0.000 0.210 25 L C 2.338 179.199 176.870 -0.015 0.000 1.081 25 L CA 1.787 56.613 54.840 -0.024 0.000 0.752 25 L CB -1.152 40.891 42.059 -0.027 0.000 0.896 25 L HN 0.432 nan 8.230 nan 0.000 0.433 26 Q N -0.921 118.873 119.800 -0.010 0.000 2.079 26 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 26 Q C 2.118 178.116 176.000 -0.002 0.000 0.974 26 Q CA 1.705 57.505 55.803 -0.005 0.000 0.840 26 Q CB -0.179 28.558 28.738 -0.002 0.000 0.898 26 Q HN 0.625 nan 8.270 nan 0.000 0.430 27 A N 1.350 124.170 122.820 -0.000 0.000 1.933 27 A HA -0.209 4.111 4.320 0.000 0.000 0.218 27 A C 2.134 179.718 177.584 -0.000 0.000 1.175 27 A CA 1.460 53.500 52.037 0.004 0.000 0.628 27 A CB -0.679 18.326 19.000 0.008 0.000 0.814 27 A HN 0.435 nan 8.150 nan 0.000 0.444 28 R N -0.273 120.223 120.500 -0.007 0.000 2.073 28 R HA -0.188 4.152 4.340 0.000 0.000 0.234 28 R C 2.287 178.581 176.300 -0.009 0.000 1.134 28 R CA 1.881 57.975 56.100 -0.010 0.000 0.952 28 R CB -0.358 29.931 30.300 -0.017 0.000 0.850 28 R HN 0.695 nan 8.270 nan 0.000 0.433 29 Q N 0.103 119.897 119.800 -0.009 0.000 2.124 29 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 29 Q C 2.276 178.274 176.000 -0.004 0.000 0.977 29 Q CA 1.535 57.333 55.803 -0.009 0.000 0.850 29 Q CB -0.096 28.637 28.738 -0.008 0.000 0.901 29 Q HN 0.475 nan 8.270 nan 0.000 0.429 30 I N 0.173 120.743 120.570 0.001 0.000 2.252 30 I HA -0.232 3.938 4.170 0.000 0.000 0.245 30 I C 2.309 178.431 176.117 0.008 0.000 1.102 30 I CA 0.749 62.053 61.300 0.007 0.000 1.385 30 I CB -0.269 37.738 38.000 0.012 0.000 1.064 30 I HN 0.008 nan 8.210 nan 0.000 0.414 31 V N 1.204 121.120 119.914 0.004 0.000 2.295 31 V HA -0.275 3.845 4.120 0.000 0.000 0.246 31 V C 2.406 178.500 176.094 0.000 0.000 1.049 31 V CA 1.759 64.060 62.300 0.001 0.000 1.024 31 V CB -0.436 31.383 31.823 -0.007 0.000 0.648 31 V HN 0.360 nan 8.190 nan 0.000 0.447 32 L N -0.373 120.845 121.223 -0.008 0.000 2.083 32 L HA -0.238 4.102 4.340 0.000 0.000 0.209 32 L C 2.623 179.485 176.870 -0.012 0.000 1.083 32 L CA 1.987 56.816 54.840 -0.018 0.000 0.752 32 L CB -0.564 41.480 42.059 -0.026 0.000 0.899 32 L HN 0.438 nan 8.230 nan 0.000 0.433 33 Q N -0.451 119.347 119.800 -0.003 0.000 2.083 33 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 33 Q C 1.974 177.987 176.000 0.022 0.000 0.969 33 Q CA 1.084 56.890 55.803 0.006 0.000 0.838 33 Q CB 0.203 28.944 28.738 0.005 0.000 0.900 33 Q HN 0.436 nan 8.270 nan 0.000 0.436 34 Q N 0.389 120.204 119.800 0.025 0.000 2.425 34 Q HA 0.084 4.424 4.340 0.000 0.000 0.204 34 Q C 0.631 176.662 176.000 0.052 0.000 0.933 34 Q CA 0.441 56.266 55.803 0.036 0.000 0.939 34 Q CB 0.997 29.753 28.738 0.031 0.000 1.044 34 Q HN 0.326 nan 8.270 nan 0.000 0.513 35 S N -1.081 114.640 115.700 0.034 0.000 2.747 35 S HA 0.556 5.026 4.470 0.000 0.000 0.300 35 S C -0.943 173.706 174.600 0.082 0.000 1.121 35 S CA -0.749 57.483 58.200 0.055 0.000 0.995 35 S CB 1.497 64.712 63.200 0.026 0.000 1.113 35 S HN 0.153 nan 8.310 nan 0.000 0.547 36 Y N 0.963 121.247 120.300 -0.028 0.000 2.391 36 Y HA 0.550 5.100 4.550 -0.000 0.000 0.341 36 Y C -2.891 172.956 175.900 -0.089 0.000 0.965 36 Y CA -2.151 55.921 58.100 -0.048 0.000 1.067 36 Y CB 1.993 40.430 38.460 -0.039 0.000 1.199 36 Y HN 0.516 nan 8.280 nan 0.000 0.450 37 P HA 0.235 nan 4.420 nan 0.000 0.276 37 P C -1.402 175.742 177.300 -0.259 0.000 1.230 37 P CA 0.030 62.914 63.100 -0.359 0.000 0.776 37 P CB 1.053 32.514 31.700 -0.397 0.000 0.888 38 V N 4.729 124.430 119.914 -0.356 0.000 2.760 38 V HA 0.466 4.586 4.120 0.000 0.000 0.309 38 V C -0.276 175.629 176.094 -0.316 0.000 1.077 38 V CA -0.633 61.449 62.300 -0.364 0.000 0.910 38 V CB 2.344 33.753 31.823 -0.690 0.000 1.008 38 V HN 0.472 nan 8.190 nan 0.000 0.424 39 I N 3.702 124.224 120.570 -0.080 0.000 2.418 39 I HA 0.627 4.797 4.170 0.000 0.000 0.287 39 I C -0.744 175.490 176.117 0.195 0.000 1.008 39 I CA -0.094 61.251 61.300 0.074 0.000 1.104 39 I CB 1.519 39.555 38.000 0.060 0.000 1.264 39 I HN 0.843 nan 8.210 nan 0.000 0.438 40 Q N 6.677 126.681 119.800 0.339 0.000 2.331 40 Q HA 0.296 4.636 4.340 0.000 0.000 0.272 40 Q C -1.443 174.782 176.000 0.374 0.000 1.062 40 Q CA -0.755 55.268 55.803 0.368 0.000 0.806 40 Q CB 2.245 31.198 28.738 0.359 0.000 1.312 40 Q HN 0.729 nan 8.270 nan 0.000 0.431 41 Q N 2.047 122.000 119.800 0.255 0.000 2.311 41 Q HA 0.166 4.506 4.340 0.000 0.000 0.272 41 Q C 0.204 176.214 176.000 0.018 0.000 1.012 41 Q CA 0.175 55.922 55.803 -0.093 0.000 0.891 41 Q CB 0.978 29.585 28.738 -0.218 0.000 1.201 41 Q HN 0.644 nan 8.270 nan 0.000 0.391 42 V N 0.089 120.009 119.914 0.010 0.000 3.572 42 V HA 0.430 4.550 4.120 0.000 0.000 0.260 42 V C 0.074 176.181 176.094 0.022 0.000 1.324 42 V CA 0.424 62.759 62.300 0.059 0.000 1.068 42 V CB 0.400 32.300 31.823 0.127 0.000 0.837 42 V HN 0.834 nan 8.190 nan 0.000 0.450 43 E N -0.620 119.571 120.200 -0.015 0.000 2.400 43 E HA 0.521 4.871 4.350 0.000 0.000 0.285 43 E C -1.581 174.962 176.600 -0.094 0.000 1.005 43 E CA -0.295 56.094 56.400 -0.019 0.000 0.816 43 E CB 2.194 31.937 29.700 0.070 0.000 1.220 43 E HN 0.269 nan 8.360 nan 0.000 0.426 44 T N 2.560 116.996 114.554 -0.198 0.000 2.909 44 T HA 0.558 4.908 4.350 0.000 0.000 0.299 44 T C -1.394 173.004 174.700 -0.503 0.000 1.073 44 T CA -0.642 61.248 62.100 -0.350 0.000 0.999 44 T CB 1.779 70.513 68.868 -0.223 0.000 1.098 44 T HN 0.475 nan 8.240 nan 0.000 0.477 45 Q N 0.795 120.112 119.800 -0.805 0.000 2.438 45 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 45 Q C -1.824 173.880 176.000 -0.494 0.000 0.994 45 Q CA -0.582 54.825 55.803 -0.660 0.000 0.887 45 Q CB 1.928 30.167 28.738 -0.832 0.000 1.432 45 Q HN 0.657 nan 8.270 nan 0.000 0.392 46 T N 3.634 118.058 114.554 -0.218 0.000 2.841 46 T HA 0.815 5.165 4.350 0.000 0.000 0.283 46 T C -1.158 173.561 174.700 0.031 0.000 1.000 46 T CA -0.400 61.612 62.100 -0.147 0.000 0.977 46 T CB 0.468 69.252 68.868 -0.139 0.000 0.979 46 T HN 0.475 nan 8.240 nan 0.000 0.446 47 F N -0.494 119.361 119.950 -0.159 0.000 2.779 47 F HA 0.739 5.266 4.527 0.000 0.000 0.316 47 F C -1.731 174.052 175.800 -0.029 0.000 1.164 47 F CA -1.262 56.710 58.000 -0.047 0.000 0.924 47 F CB 1.242 40.281 39.000 0.065 0.000 1.348 47 F HN 0.330 nan 8.300 nan 0.000 0.467 48 D N 1.384 121.865 120.400 0.135 0.000 2.381 48 D HA 0.426 5.066 4.640 0.000 0.000 0.235 48 D C -2.169 174.268 176.300 0.228 0.000 1.068 48 D CA -2.405 51.626 54.000 0.052 0.000 0.832 48 D CB 2.287 43.139 40.800 0.087 0.000 1.101 48 D HN 0.205 nan 8.370 nan 0.000 0.515 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 0.902 178.329 177.300 0.211 0.000 1.144 49 P CA 0.999 64.237 63.100 0.230 0.000 0.800 49 P CB 0.313 32.022 31.700 0.014 0.000 0.772 50 A N -0.743 122.187 122.820 0.183 0.000 2.015 50 A HA -0.172 4.148 4.320 0.000 0.000 0.219 50 A C 2.056 179.713 177.584 0.122 0.000 1.163 50 A CA 1.576 53.703 52.037 0.149 0.000 0.646 50 A CB -0.821 18.256 19.000 0.129 0.000 0.806 50 A HN 0.162 nan 8.150 nan 0.000 0.448 51 N N -1.415 117.367 118.700 0.137 0.000 2.387 51 N HA 0.103 4.843 4.740 0.000 0.000 0.176 51 N C 0.745 176.295 175.510 0.067 0.000 1.022 51 N CA 0.573 53.683 53.050 0.100 0.000 0.883 51 N CB 0.208 38.761 38.487 0.110 0.000 1.019 51 N HN 0.558 nan 8.380 nan 0.000 0.435 52 R N -0.742 119.822 120.500 0.107 0.000 2.664 52 R HA 0.262 4.602 4.340 0.000 0.000 0.266 52 R C -0.926 175.373 176.300 -0.001 0.000 1.046 52 R CA -0.070 56.001 56.100 -0.049 0.000 0.885 52 R CB 0.727 30.886 30.300 -0.234 0.000 1.254 52 R HN 0.059 nan 8.270 nan 0.000 0.465 53 S N 0.106 115.726 115.700 -0.133 0.000 2.800 53 S HA 0.215 4.685 4.470 0.000 0.000 0.266 53 S C -0.677 173.938 174.600 0.024 0.000 1.029 53 S CA -0.318 57.933 58.200 0.085 0.000 1.302 53 S CB 0.859 64.185 63.200 0.210 0.000 1.212 53 S HN 0.146 nan 8.310 nan 0.000 0.683 54 V N 2.881 122.578 119.914 -0.363 0.000 2.448 54 V HA 0.679 4.799 4.120 0.000 0.000 0.295 54 V C -1.347 174.360 176.094 -0.645 0.000 1.025 54 V CA -0.424 61.698 62.300 -0.297 0.000 0.859 54 V CB 1.005 32.694 31.823 -0.223 0.000 0.988 54 V HN 0.425 nan 8.190 nan 0.000 0.431 55 F N 2.141 122.019 119.950 -0.122 0.000 2.576 55 F HA 0.508 5.035 4.527 -0.000 0.000 0.313 55 F C -0.074 175.645 175.800 -0.136 0.000 1.078 55 F CA -0.851 57.079 58.000 -0.117 0.000 0.921 55 F CB 1.962 40.908 39.000 -0.091 0.000 1.232 55 F HN 0.382 nan 8.300 nan 0.000 0.459 56 D N 2.596 123.031 120.400 0.058 0.000 2.441 56 D HA 0.362 5.002 4.640 0.000 0.000 0.231 56 D C -1.177 175.129 176.300 0.010 0.000 1.073 56 D CA -0.085 53.905 54.000 -0.016 0.000 0.850 56 D CB 1.646 42.413 40.800 -0.056 0.000 1.062 56 D HN 0.220 nan 8.370 nan 0.000 0.524 57 V N 3.366 123.259 119.914 -0.035 0.000 2.546 57 V HA 0.276 4.396 4.120 0.000 0.000 0.284 57 V C 0.687 176.742 176.094 -0.064 0.000 1.050 57 V CA -0.226 62.057 62.300 -0.028 0.000 0.981 57 V CB 1.681 33.458 31.823 -0.077 0.000 0.990 57 V HN 0.530 nan 8.190 nan 0.000 0.474 58 T N 7.275 121.815 114.554 -0.023 0.000 2.801 58 T HA 0.385 4.735 4.350 0.000 0.000 0.306 58 T C -2.333 172.372 174.700 0.009 0.000 1.020 58 T CA -0.869 61.218 62.100 -0.022 0.000 0.948 58 T CB 1.204 70.066 68.868 -0.010 0.000 0.962 58 T HN 0.474 nan 8.240 nan 0.000 0.465 59 P HA 0.387 nan 4.420 nan 0.000 0.273 59 P C -0.713 176.645 177.300 0.096 0.000 1.250 59 P CA -0.562 62.622 63.100 0.140 0.000 0.793 59 P CB 0.473 32.359 31.700 0.310 0.000 1.011 60 A N 1.173 124.041 122.820 0.081 0.000 2.327 60 A HA 0.230 4.550 4.320 0.000 0.000 0.283 60 A C 0.011 177.569 177.584 -0.043 0.000 1.127 60 A CA -0.474 51.559 52.037 -0.007 0.000 0.810 60 A CB -0.376 18.587 19.000 -0.062 0.000 1.066 60 A HN 0.573 nan 8.150 nan 0.000 0.492 61 N N 0.912 119.588 118.700 -0.041 0.000 2.868 61 N HA 0.363 5.103 4.740 0.000 0.000 0.252 61 N C -1.167 174.290 175.510 -0.088 0.000 1.130 61 N CA -0.030 52.998 53.050 -0.037 0.000 1.026 61 N CB 0.941 39.428 38.487 -0.001 0.000 1.335 61 N HN 0.391 nan 8.380 nan 0.000 0.516 62 V N 1.561 121.363 119.914 -0.187 0.000 2.733 62 V HA 0.676 4.796 4.120 0.000 0.000 0.306 62 V C 0.637 176.613 176.094 -0.197 0.000 1.084 62 V CA 0.174 62.337 62.300 -0.228 0.000 0.905 62 V CB 0.944 32.533 31.823 -0.390 0.000 1.010 62 V HN 0.759 nan 8.190 nan 0.000 0.424 63 G N 6.256 115.014 108.800 -0.070 0.000 2.594 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.297 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.297 63 G C -0.095 174.800 174.900 -0.008 0.000 1.273 63 G CA 0.545 45.638 45.100 -0.012 0.000 0.974 63 G HN 1.248 nan 8.290 nan 0.000 0.552 64 I N 0.765 121.363 120.570 0.046 0.000 2.312 64 I HA 0.373 4.543 4.170 0.000 0.000 0.290 64 I C 0.391 176.548 176.117 0.067 0.000 1.008 64 I CA -0.720 60.599 61.300 0.032 0.000 1.226 64 I CB 1.568 39.579 38.000 0.019 0.000 1.371 64 I HN 0.320 nan 8.210 nan 0.000 0.468 65 V N 7.708 127.631 119.914 0.014 0.000 2.461 65 V HA 0.182 4.302 4.120 0.000 0.000 0.275 65 V C 0.924 176.958 176.094 -0.102 0.000 1.047 65 V CA -0.281 61.991 62.300 -0.046 0.000 0.955 65 V CB 1.114 32.863 31.823 -0.124 0.000 0.988 65 V HN 0.753 nan 8.190 nan 0.000 0.471 66 K N 2.931 123.272 120.400 -0.097 0.000 2.276 66 K HA 0.458 4.778 4.320 0.000 0.000 0.198 66 K C 0.809 177.318 176.600 -0.152 0.000 1.052 66 K CA 0.724 56.994 56.287 -0.029 0.000 0.984 66 K CB 0.760 33.327 32.500 0.113 0.000 0.836 66 K HN 0.899 nan 8.250 nan 0.000 0.490 67 G N 0.216 108.709 108.800 -0.512 0.000 2.320 67 G HA2 0.389 4.349 3.960 0.000 0.000 0.296 67 G HA3 0.389 4.349 3.960 0.000 0.000 0.296 67 G C -1.974 172.059 174.900 -1.445 0.000 1.306 67 G CA -0.995 43.439 45.100 -1.110 0.000 0.836 67 G HN -0.001 nan 8.290 nan 0.000 0.517 68 F N -0.455 118.893 119.950 -1.003 0.000 2.547 68 F HA 0.641 5.168 4.527 0.000 0.000 0.316 68 F C -0.225 175.437 175.800 -0.231 0.000 1.121 68 F CA -0.805 56.952 58.000 -0.405 0.000 0.911 68 F CB 2.397 41.260 39.000 -0.229 0.000 1.179 68 F HN 0.413 nan 8.300 nan 0.000 0.443 69 L N 4.624 126.102 121.223 0.424 0.000 2.265 69 L HA 0.697 5.037 4.340 0.000 0.000 0.289 69 L C -1.033 176.175 176.870 0.563 0.000 1.033 69 L CA -0.478 54.750 54.840 0.647 0.000 0.814 69 L CB 1.071 43.562 42.059 0.720 0.000 1.203 69 L HN 0.400 nan 8.230 nan 0.000 0.423 70 V N 5.648 125.857 119.914 0.493 0.000 2.347 70 V HA 0.400 4.520 4.120 0.000 0.000 0.280 70 V C 0.041 176.329 176.094 0.324 0.000 1.021 70 V CA -0.789 61.741 62.300 0.383 0.000 0.847 70 V CB 1.185 33.166 31.823 0.262 0.000 0.990 70 V HN 0.713 nan 8.190 nan 0.000 0.444 71 K N 4.282 124.789 120.400 0.178 0.000 2.211 71 K HA 0.704 5.024 4.320 0.000 0.000 0.275 71 K C -1.389 175.209 176.600 -0.004 0.000 1.024 71 K CA -0.388 55.747 56.287 -0.252 0.000 0.887 71 K CB 1.596 33.958 32.500 -0.231 0.000 1.084 71 K HN 0.504 nan 8.250 nan 0.000 0.463 72 V N 3.528 123.425 119.914 -0.029 0.000 2.531 72 V HA 0.360 4.480 4.120 0.000 0.000 0.301 72 V C -0.377 175.747 176.094 0.051 0.000 1.034 72 V CA -0.833 61.551 62.300 0.140 0.000 0.865 72 V CB 1.668 33.701 31.823 0.350 0.000 0.995 72 V HN 1.000 nan 8.190 nan 0.000 0.424 73 T N 1.325 115.898 114.554 0.032 0.000 2.908 73 T HA 0.957 5.307 4.350 0.000 0.000 0.290 73 T C -0.490 174.227 174.700 0.028 0.000 1.034 73 T CA -0.539 61.579 62.100 0.030 0.000 1.010 73 T CB 2.272 71.144 68.868 0.007 0.000 1.068 73 T HN 1.354 nan 8.240 nan 0.000 0.481 74 A N 0.832 123.703 122.820 0.085 0.000 2.594 74 A HA 0.909 5.229 4.320 0.000 0.000 0.295 74 A C -0.957 176.718 177.584 0.152 0.000 1.071 74 A CA -0.806 51.312 52.037 0.135 0.000 0.685 74 A CB 1.270 20.455 19.000 0.308 0.000 1.285 74 A HN 1.659 nan 8.150 nan 0.000 0.405 75 A N 1.354 124.266 122.820 0.154 0.000 2.318 75 A HA 0.766 5.086 4.320 0.000 0.000 0.317 75 A C -0.835 176.815 177.584 0.110 0.000 1.159 75 A CA -0.288 51.808 52.037 0.098 0.000 0.799 75 A CB 0.373 19.401 19.000 0.047 0.000 1.194 75 A HN 0.747 nan 8.150 nan 0.000 0.479 76 I N 2.095 122.675 120.570 0.017 0.000 2.406 76 I HA 0.340 4.510 4.170 0.000 0.000 0.290 76 I C -0.261 175.759 176.117 -0.161 0.000 0.999 76 I CA -0.229 61.007 61.300 -0.107 0.000 1.124 76 I CB 2.412 40.326 38.000 -0.142 0.000 1.289 76 I HN 0.560 nan 8.210 nan 0.000 0.441 77 T N 4.460 118.902 114.554 -0.186 0.000 2.771 77 T HA 0.214 4.564 4.350 0.000 0.000 0.281 77 T C -0.052 174.492 174.700 -0.260 0.000 0.982 77 T CA -0.535 61.457 62.100 -0.179 0.000 0.978 77 T CB 0.797 69.599 68.868 -0.110 0.000 0.930 77 T HN 0.383 nan 8.240 nan 0.000 0.447 78 N N 2.956 121.516 118.700 -0.233 0.000 2.521 78 N HA 0.073 4.813 4.740 0.000 0.000 0.236 78 N C 0.653 176.084 175.510 -0.132 0.000 1.067 78 N CA -0.244 52.669 53.050 -0.228 0.000 0.939 78 N CB 0.191 38.556 38.487 -0.205 0.000 1.201 78 N HN 0.666 nan 8.380 nan 0.000 0.511 79 N N 2.277 120.902 118.700 -0.125 0.000 2.383 79 N HA -0.109 4.631 4.740 0.000 0.000 0.192 79 N C -0.191 175.286 175.510 -0.054 0.000 1.141 79 N CA -0.205 52.795 53.050 -0.083 0.000 0.851 79 N CB 0.105 38.539 38.487 -0.088 0.000 0.976 79 N HN 0.566 nan 8.380 nan 0.000 0.465 80 H N -0.306 118.696 119.070 -0.112 0.000 2.852 80 H HA 0.167 4.723 4.556 0.000 0.000 0.362 80 H C 1.243 176.532 175.328 -0.065 0.000 1.122 80 H CA 0.742 56.740 56.048 -0.084 0.000 1.419 80 H CB 1.343 31.054 29.762 -0.085 0.000 1.401 80 H HN 0.178 nan 8.280 nan 0.000 0.609 81 A N 2.402 125.016 122.820 -0.344 0.000 1.898 81 A HA -0.112 4.208 4.320 0.000 0.000 0.216 81 A C 1.883 179.495 177.584 0.048 0.000 1.181 81 A CA 2.082 54.038 52.037 -0.135 0.000 0.620 81 A CB -0.468 18.409 19.000 -0.204 0.000 0.819 81 A HN 0.870 nan 8.150 nan 0.000 0.442 82 T N -4.812 109.906 114.554 0.273 0.000 3.046 82 T HA 0.206 4.556 4.350 0.000 0.000 0.270 82 T C -0.077 174.701 174.700 0.129 0.000 0.920 82 T CA -0.296 61.911 62.100 0.178 0.000 0.874 82 T CB 0.205 69.140 68.868 0.111 0.000 1.214 82 T HN 0.177 nan 8.240 nan 0.000 0.536 83 E N 1.602 121.865 120.200 0.106 0.000 2.204 83 E HA 0.755 5.105 4.350 0.000 0.000 0.276 83 E C -0.251 176.236 176.600 -0.187 0.000 0.974 83 E CA -0.450 55.819 56.400 -0.219 0.000 0.815 83 E CB 2.016 31.363 29.700 -0.588 0.000 1.119 83 E HN 0.515 nan 8.360 nan 0.000 0.393 84 A N 1.917 124.663 122.820 -0.124 0.000 2.247 84 A HA 0.727 5.047 4.320 0.000 0.000 0.313 84 A C -0.111 177.418 177.584 -0.091 0.000 1.109 84 A CA -0.542 51.438 52.037 -0.095 0.000 0.890 84 A CB 0.783 19.752 19.000 -0.052 0.000 1.239 84 A HN 0.400 nan 8.150 nan 0.000 0.506 85 V N -4.078 115.801 119.914 -0.059 0.000 3.078 85 V HA 0.950 5.070 4.120 0.000 0.000 0.311 85 V C -0.243 175.934 176.094 0.138 0.000 1.138 85 V CA -0.331 61.984 62.300 0.024 0.000 1.007 85 V CB 1.126 32.965 31.823 0.027 0.000 1.045 85 V HN 1.911 nan 8.190 nan 0.000 0.432 86 A N 2.433 125.392 122.820 0.231 0.000 2.454 86 A HA 0.852 5.172 4.320 0.000 0.000 0.302 86 A C -0.561 177.154 177.584 0.218 0.000 1.079 86 A CA -0.994 51.197 52.037 0.256 0.000 0.731 86 A CB 1.465 20.530 19.000 0.107 0.000 1.299 86 A HN 1.104 nan 8.150 nan 0.000 0.413 87 L N 1.883 123.123 121.223 0.029 0.000 2.543 87 L HA 0.125 4.465 4.340 0.000 0.000 0.285 87 L C 1.489 178.258 176.870 -0.167 0.000 1.236 87 L CA 0.158 54.807 54.840 -0.318 0.000 0.871 87 L CB 0.374 42.280 42.059 -0.255 0.000 1.121 87 L HN 0.996 nan 8.230 nan 0.000 0.501 88 T N -1.881 112.546 114.554 -0.213 0.000 2.770 88 T HA 0.084 4.434 4.350 0.000 0.000 0.281 88 T C 0.757 175.369 174.700 -0.147 0.000 0.981 88 T CA -0.787 61.205 62.100 -0.180 0.000 0.955 88 T CB 0.787 69.513 68.868 -0.236 0.000 1.060 88 T HN 0.504 nan 8.240 nan 0.000 0.531 89 D N -0.223 120.063 120.400 -0.190 0.000 2.178 89 D HA -0.016 4.624 4.640 0.000 0.000 0.201 89 D C 1.526 177.968 176.300 0.236 0.000 0.980 89 D CA 1.062 55.042 54.000 -0.034 0.000 0.842 89 D CB -0.226 40.506 40.800 -0.112 0.000 0.948 89 D HN 0.472 nan 8.370 nan 0.000 0.472 90 F N 0.187 120.063 119.950 -0.124 0.000 2.473 90 F HA 0.245 4.772 4.527 0.000 0.000 0.294 90 F C 2.186 177.932 175.800 -0.091 0.000 1.103 90 F CA 0.413 58.376 58.000 -0.062 0.000 1.442 90 F CB -0.949 37.982 39.000 -0.114 0.000 1.097 90 F HN -0.027 nan 8.300 nan 0.000 0.547 91 G N 2.680 111.497 108.800 0.028 0.000 2.672 91 G HA2 -0.339 3.621 3.960 0.000 0.000 0.324 91 G HA3 -0.339 3.621 3.960 0.000 0.000 0.324 91 G C -1.118 173.754 174.900 -0.047 0.000 1.286 91 G CA 0.558 45.594 45.100 -0.106 0.000 1.004 91 G HN 0.209 nan 8.290 nan 0.000 0.548 92 P HA 0.038 nan 4.420 nan 0.000 0.228 92 P C 1.602 178.913 177.300 0.018 0.000 1.151 92 P CA 2.275 65.383 63.100 0.015 0.000 0.770 92 P CB -0.379 31.323 31.700 0.003 0.000 0.786 93 A N 0.057 122.849 122.820 -0.047 0.000 2.172 93 A HA -0.094 4.226 4.320 0.000 0.000 0.216 93 A C 1.838 179.557 177.584 0.224 0.000 1.154 93 A CA 0.995 52.999 52.037 -0.055 0.000 0.701 93 A CB -0.972 17.887 19.000 -0.236 0.000 0.789 93 A HN 0.125 nan 8.150 nan 0.000 0.465 94 N N -0.382 118.449 118.700 0.217 0.000 2.268 94 N HA 0.184 4.924 4.740 0.000 0.000 0.204 94 N C 1.054 176.707 175.510 0.238 0.000 1.124 94 N CA 0.077 53.277 53.050 0.251 0.000 0.838 94 N CB 0.106 38.721 38.487 0.213 0.000 0.994 94 N HN 0.468 nan 8.380 nan 0.000 0.489 95 L N -0.254 121.144 121.223 0.291 0.000 2.201 95 L HA -0.004 4.336 4.340 0.000 0.000 0.212 95 L C 0.305 177.353 176.870 0.297 0.000 1.105 95 L CA 0.787 55.827 54.840 0.333 0.000 0.775 95 L CB 0.226 42.504 42.059 0.365 0.000 0.913 95 L HN -0.120 nan 8.230 nan 0.000 0.440 96 V N -0.103 119.910 119.914 0.165 0.000 2.384 96 V HA 0.130 4.250 4.120 0.000 0.000 0.287 96 V C 0.531 176.531 176.094 -0.157 0.000 1.020 96 V CA -0.550 61.615 62.300 -0.225 0.000 0.850 96 V CB 1.712 33.085 31.823 -0.750 0.000 0.987 96 V HN 0.162 nan 8.190 nan 0.000 0.436 97 Q N 3.504 123.222 119.800 -0.136 0.000 2.123 97 Q HA 0.196 4.536 4.340 0.000 0.000 0.196 97 Q C 0.468 176.375 176.000 -0.155 0.000 0.958 97 Q CA 1.017 56.782 55.803 -0.062 0.000 0.841 97 Q CB 0.465 29.200 28.738 -0.005 0.000 0.915 97 Q HN 0.627 nan 8.270 nan 0.000 0.455 98 R N -1.055 119.303 120.500 -0.237 0.000 2.710 98 R HA 0.632 4.972 4.340 0.000 0.000 0.270 98 R C -1.379 174.733 176.300 -0.314 0.000 1.021 98 R CA -0.519 55.431 56.100 -0.249 0.000 0.889 98 R CB 2.250 32.451 30.300 -0.165 0.000 1.243 98 R HN -0.187 nan 8.270 nan 0.000 0.464 99 V N 2.565 122.311 119.914 -0.280 0.000 2.841 99 V HA 0.620 4.740 4.120 0.000 0.000 0.310 99 V C -0.769 175.211 176.094 -0.189 0.000 1.090 99 V CA -0.678 61.458 62.300 -0.274 0.000 0.930 99 V CB 2.328 33.965 31.823 -0.310 0.000 1.014 99 V HN 0.565 nan 8.190 nan 0.000 0.425 100 I N 3.688 124.167 120.570 -0.153 0.000 2.607 100 I HA 0.452 4.622 4.170 0.000 0.000 0.290 100 I C -1.741 174.325 176.117 -0.086 0.000 1.129 100 I CA -0.706 60.515 61.300 -0.133 0.000 1.042 100 I CB 2.376 40.308 38.000 -0.113 0.000 1.242 100 I HN 0.688 nan 8.210 nan 0.000 0.421 101 Y N 6.250 126.405 120.300 -0.241 0.000 2.376 101 Y HA 0.593 5.143 4.550 -0.000 0.000 0.340 101 Y C -1.710 174.065 175.900 -0.208 0.000 0.965 101 Y CA -0.697 57.296 58.100 -0.178 0.000 1.078 101 Y CB 1.283 39.645 38.460 -0.163 0.000 1.193 101 Y HN 0.361 nan 8.280 nan 0.000 0.452 102 Y N 4.655 124.446 120.300 -0.848 0.000 2.364 102 Y HA 0.294 4.844 4.550 -0.000 0.000 0.340 102 Y C -0.101 175.260 175.900 -0.899 0.000 0.975 102 Y CA -1.029 56.730 58.100 -0.568 0.000 1.089 102 Y CB 1.167 39.440 38.460 -0.311 0.000 1.192 102 Y HN 0.716 nan 8.280 nan 0.000 0.454 103 D N 2.685 122.937 120.400 -0.247 0.000 2.451 103 D HA 0.237 4.877 4.640 0.000 0.000 0.259 103 D C -2.205 174.095 176.300 0.001 0.000 1.201 103 D CA -2.285 51.668 54.000 -0.078 0.000 1.028 103 D CB 0.382 41.324 40.800 0.236 0.000 1.095 103 D HN 0.169 nan 8.370 nan 0.000 0.539 104 P HA -0.061 nan 4.420 nan 0.000 0.221 104 P C -0.042 177.284 177.300 0.044 0.000 1.145 104 P CA 1.014 64.136 63.100 0.038 0.000 0.795 104 P CB 0.104 31.837 31.700 0.055 0.000 0.775 105 D N -1.680 118.764 120.400 0.074 0.000 2.358 105 D HA 0.035 4.675 4.640 0.000 0.000 0.224 105 D C 0.462 176.807 176.300 0.076 0.000 1.123 105 D CA 0.049 54.092 54.000 0.072 0.000 0.833 105 D CB -1.061 39.791 40.800 0.087 0.000 0.946 105 D HN 0.208 nan 8.370 nan 0.000 0.505 106 N N 0.638 119.385 118.700 0.077 0.000 2.800 106 N HA -0.260 4.480 4.740 0.000 0.000 0.250 106 N C -0.164 175.461 175.510 0.192 0.000 1.078 106 N CA 0.187 53.301 53.050 0.107 0.000 0.804 106 N CB -0.425 38.092 38.487 0.050 0.000 1.135 106 N HN 0.157 nan 8.380 nan 0.000 0.565 107 Q N 1.618 121.522 119.800 0.173 0.000 2.256 107 Q HA 0.355 4.695 4.340 0.000 0.000 0.254 107 Q C -0.516 175.576 176.000 0.154 0.000 0.916 107 Q CA -0.244 55.646 55.803 0.145 0.000 0.932 107 Q CB 0.878 29.678 28.738 0.104 0.000 1.207 107 Q HN 0.182 nan 8.270 nan 0.000 0.426 108 R N 2.945 123.448 120.500 0.004 0.000 2.441 108 R HA 0.284 4.624 4.340 0.000 0.000 0.284 108 R C 0.261 176.569 176.300 0.014 0.000 1.070 108 R CA -0.142 55.861 56.100 -0.161 0.000 1.047 108 R CB 0.690 30.777 30.300 -0.355 0.000 1.016 108 R HN 0.821 nan 8.270 nan 0.000 0.477 109 H N 0.191 119.224 119.070 -0.063 0.000 5.067 109 H HA 0.147 4.703 4.556 0.000 0.000 0.118 109 H C 0.075 175.323 175.328 -0.133 0.000 1.355 109 H CA -0.365 55.661 56.048 -0.036 0.000 0.741 109 H CB 0.280 30.091 29.762 0.081 0.000 1.615 109 H HN 0.380 nan 8.280 nan 0.000 0.266 110 T N 1.534 116.093 114.554 0.008 0.000 2.916 110 T HA 0.088 4.438 4.350 0.000 0.000 0.303 110 T C 0.110 174.745 174.700 -0.108 0.000 1.025 110 T CA 0.466 62.492 62.100 -0.123 0.000 1.142 110 T CB 0.318 69.075 68.868 -0.185 0.000 0.947 110 T HN 0.394 nan 8.240 nan 0.000 0.544 111 E N 2.209 122.349 120.200 -0.100 0.000 2.642 111 E HA 0.431 4.781 4.350 0.000 0.000 0.284 111 E C -0.775 175.782 176.600 -0.071 0.000 1.039 111 E CA -0.474 55.868 56.400 -0.096 0.000 0.777 111 E CB 0.909 30.561 29.700 -0.079 0.000 1.473 111 E HN 0.589 nan 8.360 nan 0.000 0.388 112 T N 0.975 115.460 114.554 -0.114 0.000 2.671 112 T HA 0.464 4.814 4.350 0.000 0.000 0.300 112 T C -0.912 173.654 174.700 -0.223 0.000 1.238 112 T CA -0.194 61.834 62.100 -0.121 0.000 1.020 112 T CB 1.048 69.915 68.868 -0.003 0.000 1.503 112 T HN 0.418 nan 8.240 nan 0.000 0.497 113 S N -0.051 115.444 115.700 -0.342 0.000 2.617 113 S HA 0.490 4.960 4.470 0.000 0.000 0.269 113 S C 1.619 175.955 174.600 -0.440 0.000 1.292 113 S CA 0.051 57.973 58.200 -0.463 0.000 1.010 113 S CB 0.863 63.546 63.200 -0.861 0.000 0.944 113 S HN 1.071 nan 8.310 nan 0.000 0.536 114 G N 1.074 109.674 108.800 -0.333 0.000 2.418 114 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 114 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 114 G C 1.321 176.210 174.900 -0.018 0.000 1.158 114 G CA 0.751 45.706 45.100 -0.241 0.000 0.771 114 G HN 0.960 nan 8.290 nan 0.000 0.545 115 W N 0.193 121.450 121.300 -0.072 0.000 2.388 115 W HA -0.023 4.637 4.660 0.000 0.000 0.294 115 W C 1.786 177.993 176.519 -0.520 0.000 1.212 115 W CA 0.836 57.953 57.345 -0.381 0.000 1.271 115 W CB -1.033 28.166 29.460 -0.436 0.000 1.126 115 W HN 0.416 nan 8.180 nan 0.000 0.535 116 H N 1.265 119.975 119.070 -0.600 0.000 2.357 116 H HA -0.180 4.376 4.556 0.000 0.000 0.301 116 H C 2.351 177.573 175.328 -0.176 0.000 1.082 116 H CA 1.783 57.610 56.048 -0.369 0.000 1.342 116 H CB -0.122 29.256 29.762 -0.640 0.000 1.389 116 H HN 0.118 nan 8.280 nan 0.000 0.511 117 L N 1.061 122.063 121.223 -0.369 0.000 2.042 117 L HA -0.217 4.123 4.340 0.000 0.000 0.210 117 L C 2.587 179.359 176.870 -0.164 0.000 1.076 117 L CA 2.454 57.111 54.840 -0.304 0.000 0.749 117 L CB -1.110 40.839 42.059 -0.183 0.000 0.893 117 L HN 0.375 nan 8.230 nan 0.000 0.432 118 H N -1.043 117.952 119.070 -0.125 0.000 2.353 118 H HA -0.186 4.370 4.556 0.000 0.000 0.300 118 H C 1.928 177.236 175.328 -0.033 0.000 1.090 118 H CA 2.223 58.192 56.048 -0.132 0.000 1.327 118 H CB -0.583 29.072 29.762 -0.177 0.000 1.383 118 H HN 0.473 nan 8.280 nan 0.000 0.508 119 F N -0.734 119.100 119.950 -0.194 0.000 2.171 119 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 119 F C 2.539 178.272 175.800 -0.112 0.000 1.090 119 F CA 0.561 58.498 58.000 -0.104 0.000 1.293 119 F CB -0.057 38.929 39.000 -0.024 0.000 1.013 119 F HN 0.086 nan 8.300 nan 0.000 0.486 120 V N 0.257 120.156 119.914 -0.026 0.000 2.427 120 V HA -0.287 3.833 4.120 0.000 0.000 0.248 120 V C 1.669 177.701 176.094 -0.103 0.000 1.051 120 V CA 1.957 64.224 62.300 -0.054 0.000 1.048 120 V CB -0.772 30.948 31.823 -0.171 0.000 0.666 120 V HN 0.377 nan 8.190 nan 0.000 0.456 121 N N -0.307 118.244 118.700 -0.247 0.000 2.104 121 N HA -0.190 4.550 4.740 0.000 0.000 0.190 121 N C 1.835 177.208 175.510 -0.228 0.000 1.024 121 N CA 1.827 54.611 53.050 -0.444 0.000 0.853 121 N CB -0.198 37.626 38.487 -1.105 0.000 1.008 121 N HN 0.419 nan 8.380 nan 0.000 0.424 122 T N 0.572 115.023 114.554 -0.172 0.000 2.737 122 T HA -0.088 4.262 4.350 0.000 0.000 0.265 122 T C 2.058 176.717 174.700 -0.069 0.000 1.038 122 T CA 1.187 63.255 62.100 -0.054 0.000 1.144 122 T CB -0.332 68.478 68.868 -0.098 0.000 0.866 122 T HN 0.331 nan 8.240 nan 0.000 0.434 123 A N 1.899 124.686 122.820 -0.055 0.000 1.908 123 A HA -0.153 4.167 4.320 0.000 0.000 0.218 123 A C 2.277 179.843 177.584 -0.030 0.000 1.181 123 A CA 1.396 53.363 52.037 -0.116 0.000 0.627 123 A CB -0.332 18.560 19.000 -0.180 0.000 0.818 123 A HN 0.289 nan 8.150 nan 0.000 0.445 124 K N -0.631 119.759 120.400 -0.017 0.000 2.155 124 K HA -0.138 4.182 4.320 0.000 0.000 0.203 124 K C 2.146 178.723 176.600 -0.038 0.000 1.052 124 K CA 1.443 57.710 56.287 -0.034 0.000 0.948 124 K CB -0.238 32.216 32.500 -0.077 0.000 0.728 124 K HN 0.766 nan 8.250 nan 0.000 0.448 125 Q N -0.067 119.729 119.800 -0.007 0.000 2.187 125 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 125 Q C 0.653 176.635 176.000 -0.030 0.000 0.957 125 Q CA 1.315 57.120 55.803 0.003 0.000 0.857 125 Q CB 0.240 29.031 28.738 0.088 0.000 0.929 125 Q HN 0.442 nan 8.270 nan 0.000 0.453 126 G N -0.628 108.146 108.800 -0.043 0.000 2.141 126 G HA2 -0.162 3.798 3.960 0.000 0.000 0.231 126 G HA3 -0.162 3.798 3.960 0.000 0.000 0.231 126 G C -0.060 174.791 174.900 -0.081 0.000 0.984 126 G CA 0.185 45.251 45.100 -0.057 0.000 0.660 126 G HN 0.825 nan 8.290 nan 0.000 0.525 127 A N -1.274 121.495 122.820 -0.085 0.000 2.586 127 A HA 0.795 5.115 4.320 0.000 0.000 0.291 127 A C -3.143 174.399 177.584 -0.071 0.000 1.062 127 A CA -0.762 51.217 52.037 -0.097 0.000 0.666 127 A CB 0.704 19.658 19.000 -0.076 0.000 1.281 127 A HN 0.152 nan 8.150 nan 0.000 0.421 128 P HA 0.117 nan 4.420 nan 0.000 0.258 128 P C -0.349 177.010 177.300 0.099 0.000 1.172 128 P CA 0.552 63.660 63.100 0.013 0.000 0.762 128 P CB -0.162 31.548 31.700 0.016 0.000 0.764 129 F N 5.761 125.712 119.950 0.001 0.000 2.604 129 F HA -0.067 4.460 4.527 0.000 0.000 0.393 129 F C 1.177 176.995 175.800 0.029 0.000 1.043 129 F CA 0.378 58.388 58.000 0.017 0.000 1.227 129 F CB -0.399 38.637 39.000 0.060 0.000 1.016 129 F HN 0.274 nan 8.300 nan 0.000 0.556 130 L N 3.586 124.437 121.223 -0.620 0.000 3.839 130 L HA -0.323 4.017 4.340 0.000 0.000 0.416 130 L C 0.622 177.337 176.870 -0.259 0.000 1.195 130 L CA 0.557 55.050 54.840 -0.577 0.000 0.946 130 L CB -2.342 39.221 42.059 -0.826 0.000 1.891 130 L HN 0.733 nan 8.230 nan 0.000 0.963 131 S N -1.833 113.780 115.700 -0.146 0.000 2.645 131 S HA 0.530 5.000 4.470 0.000 0.000 0.266 131 S C 0.317 174.866 174.600 -0.087 0.000 1.258 131 S CA -0.029 58.125 58.200 -0.077 0.000 0.990 131 S CB 2.193 65.374 63.200 -0.033 0.000 0.967 131 S HN 0.278 nan 8.310 nan 0.000 0.556 132 S N 1.558 117.224 115.700 -0.057 0.000 2.498 132 S HA 0.402 4.872 4.470 0.000 0.000 0.324 132 S C -0.357 174.219 174.600 -0.039 0.000 1.071 132 S CA -0.836 57.335 58.200 -0.049 0.000 1.113 132 S CB -0.045 63.138 63.200 -0.028 0.000 0.976 132 S HN 0.786 nan 8.310 nan 0.000 0.462 133 M N 5.984 125.553 119.600 -0.051 0.000 2.238 133 M HA 0.381 4.861 4.480 0.000 0.000 0.347 133 M C -1.086 175.193 176.300 -0.035 0.000 1.173 133 M CA -0.230 55.041 55.300 -0.048 0.000 1.147 133 M CB 0.636 33.198 32.600 -0.065 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.664 124.563 119.914 -0.025 0.000 2.465 134 V HA 0.500 4.620 4.120 0.000 0.000 0.279 134 V C 0.427 176.509 176.094 -0.019 0.000 1.045 134 V CA -0.240 62.052 62.300 -0.014 0.000 0.938 134 V CB 1.062 32.881 31.823 -0.006 0.000 0.986 134 V HN 1.022 nan 8.190 nan 0.000 0.467 135 T N -0.228 114.319 114.554 -0.012 0.000 2.838 135 T HA 0.347 4.697 4.350 0.000 0.000 0.292 135 T C 0.259 174.961 174.700 0.003 0.000 1.113 135 T CA -0.278 61.812 62.100 -0.016 0.000 1.008 135 T CB 1.903 70.747 68.868 -0.041 0.000 1.259 135 T HN 0.632 nan 8.240 nan 0.000 0.520 136 D N -0.059 120.342 120.400 0.002 0.000 2.336 136 D HA 0.073 4.713 4.640 0.000 0.000 0.229 136 D C 0.657 176.974 176.300 0.027 0.000 1.061 136 D CA -0.177 53.830 54.000 0.012 0.000 0.875 136 D CB -0.380 40.422 40.800 0.005 0.000 0.904 136 D HN 0.390 nan 8.370 nan 0.000 0.525 137 S N 1.787 117.513 115.700 0.043 0.000 2.544 137 S HA 0.080 4.550 4.470 0.000 0.000 0.290 137 S C -1.047 173.605 174.600 0.088 0.000 1.276 137 S CA -0.928 57.323 58.200 0.084 0.000 1.075 137 S CB 0.996 64.294 63.200 0.164 0.000 0.849 137 S HN 0.100 nan 8.310 nan 0.000 0.494 138 P HA 0.067 nan 4.420 nan 0.000 0.225 138 P C 0.115 177.430 177.300 0.025 0.000 1.156 138 P CA 0.323 63.445 63.100 0.036 0.000 0.787 138 P CB -0.040 31.674 31.700 0.023 0.000 0.802 139 I N 1.167 121.765 120.570 0.046 0.000 2.648 139 I HA -0.020 4.150 4.170 0.000 0.000 0.284 139 I C 1.322 177.379 176.117 -0.100 0.000 1.153 139 I CA 0.277 61.543 61.300 -0.056 0.000 1.426 139 I CB 0.179 38.136 38.000 -0.071 0.000 1.381 139 I HN -0.269 nan 8.210 nan 0.000 0.571 140 K N 6.635 126.928 120.400 -0.178 0.000 3.233 140 K HA 0.085 4.405 4.320 0.000 0.000 0.283 140 K C -0.708 175.801 176.600 -0.151 0.000 1.209 140 K CA -0.007 56.205 56.287 -0.124 0.000 1.197 140 K CB -0.563 31.884 32.500 -0.088 0.000 1.431 140 K HN 0.388 nan 8.250 nan 0.000 0.326 141 Y N 0.427 120.715 120.300 -0.020 0.000 2.296 141 Y HA 0.303 4.853 4.550 0.000 0.000 0.343 141 Y C 1.547 177.433 175.900 -0.024 0.000 1.292 141 Y CA 0.577 58.662 58.100 -0.025 0.000 1.490 141 Y CB 0.914 39.357 38.460 -0.028 0.000 1.359 141 Y HN 0.449 nan 8.280 nan 0.000 0.599 142 G N 0.162 109.054 108.800 0.154 0.000 2.332 142 G HA2 -0.044 3.916 3.960 0.000 0.000 0.265 142 G HA3 -0.044 3.916 3.960 0.000 0.000 0.265 142 G C -1.790 173.133 174.900 0.038 0.000 1.329 142 G CA -0.860 44.283 45.100 0.072 0.000 0.949 142 G HN 0.525 nan 8.290 nan 0.000 0.476 143 D N 0.525 120.937 120.400 0.021 0.000 2.508 143 D HA 0.444 5.084 4.640 0.000 0.000 0.224 143 D C 1.376 177.682 176.300 0.011 0.000 1.171 143 D CA 0.094 54.101 54.000 0.011 0.000 1.006 143 D CB 0.695 41.501 40.800 0.011 0.000 1.073 143 D HN 0.244 nan 8.370 nan 0.000 0.513 144 V N 2.833 122.752 119.914 0.009 0.000 2.575 144 V HA -0.031 4.089 4.120 0.000 0.000 0.242 144 V C 1.879 177.976 176.094 0.005 0.000 1.045 144 V CA 0.784 63.087 62.300 0.004 0.000 1.065 144 V CB -0.123 31.698 31.823 -0.002 0.000 0.717 144 V HN 0.555 nan 8.190 nan 0.000 0.467 145 M N -0.414 119.188 119.600 0.003 0.000 2.371 145 M HA 0.283 4.763 4.480 0.000 0.000 0.246 145 M C 0.369 176.683 176.300 0.023 0.000 1.103 145 M CA 0.091 55.396 55.300 0.008 0.000 1.010 145 M CB -0.650 31.947 32.600 -0.006 0.000 1.457 145 M HN 0.387 nan 8.290 nan 0.000 0.486 146 N N 1.151 119.864 118.700 0.021 0.000 2.699 146 N HA -0.142 4.598 4.740 0.000 0.000 0.256 146 N C 1.022 176.569 175.510 0.062 0.000 0.993 146 N CA 0.264 53.336 53.050 0.038 0.000 0.759 146 N CB -1.231 37.284 38.487 0.047 0.000 0.906 146 N HN 0.156 nan 8.380 nan 0.000 0.541 147 V N -0.198 119.735 119.914 0.032 0.000 2.287 147 V HA -0.109 4.011 4.120 0.000 0.000 0.248 147 V C 1.408 177.599 176.094 0.163 0.000 1.053 147 V CA 1.559 63.888 62.300 0.049 0.000 1.027 147 V CB 0.021 31.761 31.823 -0.138 0.000 0.646 147 V HN 0.410 nan 8.190 nan 0.000 0.447 148 I N 0.427 121.047 120.570 0.083 0.000 2.410 148 I HA 0.486 4.656 4.170 0.000 0.000 0.286 148 I C -1.140 175.013 176.117 0.061 0.000 1.009 148 I CA -0.304 61.055 61.300 0.100 0.000 1.111 148 I CB 1.757 39.797 38.000 0.065 0.000 1.262 148 I HN 0.222 nan 8.210 nan 0.000 0.443 149 D N 5.447 125.888 120.400 0.069 0.000 2.736 149 D HA 0.802 5.442 4.640 0.000 0.000 0.223 149 D C -1.611 174.732 176.300 0.072 0.000 1.231 149 D CA -0.304 53.733 54.000 0.062 0.000 0.818 149 D CB 2.319 43.158 40.800 0.066 0.000 1.587 149 D HN 0.680 nan 8.370 nan 0.000 0.463 150 A N 2.623 125.488 122.820 0.075 0.000 2.555 150 A HA 0.631 4.951 4.320 0.000 0.000 0.297 150 A C -2.847 174.815 177.584 0.130 0.000 1.060 150 A CA -1.205 50.900 52.037 0.114 0.000 0.710 150 A CB 1.153 20.203 19.000 0.084 0.000 1.282 150 A HN 0.433 nan 8.150 nan 0.000 0.399 151 P HA 0.338 nan 4.420 nan 0.000 0.268 151 P C 1.075 178.506 177.300 0.218 0.000 1.204 151 P CA 0.534 63.733 63.100 0.165 0.000 0.768 151 P CB 1.114 32.897 31.700 0.138 0.000 0.842 152 A N 3.026 125.928 122.820 0.138 0.000 1.978 152 A HA -0.021 4.299 4.320 0.000 0.000 0.220 152 A C 1.006 178.707 177.584 0.196 0.000 1.170 152 A CA 1.996 54.108 52.037 0.124 0.000 0.636 152 A CB -0.903 18.141 19.000 0.073 0.000 0.810 152 A HN 0.643 nan 8.150 nan 0.000 0.448 153 T N -3.855 110.806 114.554 0.178 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.875 173.848 174.700 0.037 0.000 1.158 153 T CA -0.621 61.567 62.100 0.146 0.000 1.007 153 T CB 1.492 70.400 68.868 0.068 0.000 1.186 153 T HN 0.167 nan 8.240 nan 0.000 0.499 154 I N 1.736 122.250 120.570 -0.094 0.000 2.439 154 I HA 0.572 4.742 4.170 0.000 0.000 0.283 154 I C 0.614 176.651 176.117 -0.133 0.000 1.023 154 I CA -1.105 60.085 61.300 -0.183 0.000 1.100 154 I CB 1.446 39.201 38.000 -0.408 0.000 1.238 154 I HN 1.034 nan 8.210 nan 0.000 0.445 155 A N 4.728 127.498 122.820 -0.082 0.000 2.346 155 A HA 0.704 5.024 4.320 0.000 0.000 0.252 155 A C 0.642 178.187 177.584 -0.066 0.000 1.089 155 A CA -0.271 51.730 52.037 -0.060 0.000 0.797 155 A CB 0.440 19.419 19.000 -0.035 0.000 1.047 155 A HN 0.837 nan 8.150 nan 0.000 0.494 156 A N -0.031 122.765 122.820 -0.040 0.000 2.566 156 A HA 0.452 4.772 4.320 0.000 0.000 0.245 156 A C 1.623 179.192 177.584 -0.025 0.000 1.056 156 A CA 0.961 52.992 52.037 -0.011 0.000 0.757 156 A CB -1.115 17.911 19.000 0.042 0.000 0.979 156 A HN 2.751 nan 8.150 nan 0.000 0.508 157 G N 0.883 109.660 108.800 -0.039 0.000 2.199 157 G HA2 0.139 4.099 3.960 0.000 0.000 0.254 157 G HA3 0.139 4.099 3.960 0.000 0.000 0.254 157 G C 0.565 175.432 174.900 -0.055 0.000 0.982 157 G CA 0.572 45.645 45.100 -0.045 0.000 0.632 157 G HN 2.181 nan 8.290 nan 0.000 0.529 158 A N -0.483 122.296 122.820 -0.068 0.000 2.264 158 A HA 0.846 5.166 4.320 0.000 0.000 0.304 158 A C 0.259 177.788 177.584 -0.092 0.000 1.100 158 A CA 0.685 52.681 52.037 -0.070 0.000 0.839 158 A CB 1.051 20.012 19.000 -0.066 0.000 1.121 158 A HN 0.710 nan 8.150 nan 0.000 0.496 159 T N 0.532 115.042 114.554 -0.073 0.000 2.812 159 T HA 0.611 4.961 4.350 0.000 0.000 0.282 159 T C 0.153 174.818 174.700 -0.058 0.000 0.990 159 T CA 0.057 62.112 62.100 -0.074 0.000 0.960 159 T CB 1.498 70.338 68.868 -0.047 0.000 0.948 159 T HN 1.044 nan 8.240 nan 0.000 0.438 160 G N 1.904 110.662 108.800 -0.070 0.000 2.400 160 G HA2 0.635 4.595 3.960 0.000 0.000 0.333 160 G HA3 0.635 4.595 3.960 0.000 0.000 0.333 160 G C -0.879 174.037 174.900 0.027 0.000 1.143 160 G CA -0.576 44.510 45.100 -0.024 0.000 0.914 160 G HN 0.497 nan 8.290 nan 0.000 0.480 161 E N 0.641 120.872 120.200 0.053 0.000 2.158 161 E HA 0.477 4.827 4.350 0.000 0.000 0.271 161 E C -0.907 175.753 176.600 0.100 0.000 0.911 161 E CA -0.516 55.926 56.400 0.070 0.000 0.767 161 E CB 2.378 32.108 29.700 0.050 0.000 1.120 161 E HN 0.133 nan 8.360 nan 0.000 0.405 162 L N 1.415 122.711 121.223 0.121 0.000 2.341 162 L HA 0.538 4.878 4.340 0.000 0.000 0.267 162 L C 0.057 176.991 176.870 0.107 0.000 1.009 162 L CA -0.469 54.451 54.840 0.133 0.000 0.819 162 L CB 2.101 44.271 42.059 0.185 0.000 1.323 162 L HN 0.328 nan 8.230 nan 0.000 0.425 163 T N 2.238 116.850 114.554 0.096 0.000 2.921 163 T HA 0.736 5.086 4.350 0.000 0.000 0.297 163 T C -1.091 173.654 174.700 0.075 0.000 1.013 163 T CA -0.364 61.784 62.100 0.080 0.000 0.990 163 T CB 1.639 70.574 68.868 0.112 0.000 1.023 163 T HN 0.439 nan 8.240 nan 0.000 0.447 164 M N 3.174 122.787 119.600 0.022 0.000 2.501 164 M HA 0.684 5.164 4.480 0.000 0.000 0.293 164 M C -2.375 173.878 176.300 -0.079 0.000 1.192 164 M CA -0.758 54.531 55.300 -0.018 0.000 0.886 164 M CB 1.695 34.261 32.600 -0.057 0.000 1.710 164 M HN 0.619 nan 8.290 nan 0.000 0.457 165 Y N 2.718 122.986 120.300 -0.054 0.000 2.462 165 Y HA 0.706 5.256 4.550 0.000 0.000 0.346 165 Y C -1.530 174.414 175.900 0.073 0.000 0.976 165 Y CA -0.330 57.851 58.100 0.135 0.000 1.044 165 Y CB 2.063 40.657 38.460 0.224 0.000 1.230 165 Y HN 0.623 nan 8.280 nan 0.000 0.455 166 Y N 1.207 121.802 120.300 0.491 0.000 2.477 166 Y HA 0.283 4.833 4.550 0.000 0.000 0.347 166 Y C -1.020 175.097 175.900 0.362 0.000 0.981 166 Y CA -1.553 56.728 58.100 0.302 0.000 1.033 166 Y CB 2.036 40.561 38.460 0.108 0.000 1.245 166 Y HN 0.644 nan 8.280 nan 0.000 0.455 167 W N 5.012 126.395 121.300 0.139 0.000 2.361 167 W HA 0.666 5.326 4.660 -0.000 0.000 0.314 167 W C -1.902 174.641 176.519 0.040 0.000 1.041 167 W CA -1.020 56.397 57.345 0.121 0.000 1.241 167 W CB 1.451 30.941 29.460 0.050 0.000 1.279 167 W HN 0.311 nan 8.180 nan 0.000 0.436 168 V N 9.398 129.025 119.914 -0.478 0.000 2.334 168 V HA 0.190 4.310 4.120 0.000 0.000 0.267 168 V C -1.587 174.014 176.094 -0.822 0.000 1.040 168 V CA -1.522 60.510 62.300 -0.448 0.000 0.866 168 V CB 0.944 32.634 31.823 -0.222 0.000 1.019 168 V HN 0.357 nan 8.190 nan 0.000 0.468 169 P HA 0.393 nan 4.420 nan 0.000 0.286 169 P C 0.034 177.231 177.300 -0.172 0.000 1.261 169 P CA -0.311 62.624 63.100 -0.275 0.000 0.821 169 P CB 2.527 34.387 31.700 0.267 0.000 1.013 170 L N 1.304 122.467 121.223 -0.099 0.000 2.675 170 L HA 0.323 4.663 4.340 0.000 0.000 0.178 170 L C 1.362 178.361 176.870 0.215 0.000 1.135 170 L CA 0.100 54.900 54.840 -0.067 0.000 0.855 170 L CB -0.778 41.106 42.059 -0.292 0.000 1.235 170 L HN 0.325 nan 8.230 nan 0.000 0.499 171 A N -0.907 122.008 122.820 0.159 0.000 2.407 171 A HA -0.013 4.307 4.320 0.000 0.000 0.248 171 A C 0.524 178.261 177.584 0.255 0.000 1.082 171 A CA 0.025 52.177 52.037 0.192 0.000 0.785 171 A CB -0.013 19.063 19.000 0.127 0.000 1.020 171 A HN 0.360 nan 8.150 nan 0.000 0.489 172 Y N 2.253 122.542 120.300 -0.019 0.000 2.181 172 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 172 Y C 1.276 177.129 175.900 -0.078 0.000 1.146 172 Y CA 1.788 59.705 58.100 -0.304 0.000 1.164 172 Y CB 0.021 38.324 38.460 -0.262 0.000 0.982 172 Y HN 0.878 nan 8.280 nan 0.000 0.515 173 S N -2.424 113.253 115.700 -0.039 0.000 2.790 173 S HA 0.269 4.739 4.470 0.000 0.000 0.292 173 S C 0.347 174.930 174.600 -0.028 0.000 1.197 173 S CA -0.622 57.513 58.200 -0.109 0.000 0.851 173 S CB 1.080 64.201 63.200 -0.132 0.000 1.217 173 S HN 0.082 nan 8.310 nan 0.000 0.526 174 E N 1.097 121.251 120.200 -0.076 0.000 2.274 174 E HA 0.002 4.352 4.350 0.000 0.000 0.194 174 E C 1.689 178.264 176.600 -0.043 0.000 0.996 174 E CA 1.816 58.173 56.400 -0.071 0.000 0.840 174 E CB -0.320 29.309 29.700 -0.118 0.000 0.772 174 E HN 0.847 nan 8.360 nan 0.000 0.491 175 T N -2.436 112.103 114.554 -0.024 0.000 2.985 175 T HA 0.057 4.407 4.350 0.000 0.000 0.254 175 T C 0.444 175.153 174.700 0.014 0.000 1.021 175 T CA -0.307 61.786 62.100 -0.011 0.000 0.957 175 T CB 0.441 69.301 68.868 -0.013 0.000 1.047 175 T HN -0.208 nan 8.240 nan 0.000 0.511 176 D N 1.198 121.629 120.400 0.051 0.000 2.453 176 D HA 0.311 4.951 4.640 0.000 0.000 0.238 176 D C 0.629 176.967 176.300 0.063 0.000 1.088 176 D CA -0.671 53.370 54.000 0.068 0.000 0.854 176 D CB 1.022 41.925 40.800 0.173 0.000 1.076 176 D HN 0.215 nan 8.370 nan 0.000 0.533 177 L N 2.491 123.723 121.223 0.016 0.000 2.627 177 L HA 0.085 4.425 4.340 0.000 0.000 0.233 177 L C 0.775 177.645 176.870 -0.001 0.000 1.144 177 L CA 0.161 55.011 54.840 0.018 0.000 0.892 177 L CB -0.344 41.717 42.059 0.004 0.000 1.039 177 L HN 0.255 nan 8.230 nan 0.000 0.442 178 T N 0.863 115.382 114.554 -0.058 0.000 2.871 178 T HA 0.225 4.575 4.350 0.000 0.000 0.296 178 T C 1.260 175.951 174.700 -0.014 0.000 0.998 178 T CA 1.057 63.052 62.100 -0.174 0.000 1.162 178 T CB 0.841 69.392 68.868 -0.528 0.000 0.947 178 T HN 0.632 nan 8.240 nan 0.000 0.536 179 G N 2.046 110.866 108.800 0.034 0.000 2.195 179 G HA2 -0.093 3.867 3.960 0.000 0.000 0.246 179 G HA3 -0.093 3.867 3.960 0.000 0.000 0.246 179 G C 0.363 175.376 174.900 0.188 0.000 0.984 179 G CA -0.030 45.191 45.100 0.201 0.000 0.633 179 G HN 1.159 nan 8.290 nan 0.000 0.525 180 A N -0.476 122.407 122.820 0.106 0.000 2.386 180 A HA 0.650 4.970 4.320 0.000 0.000 0.246 180 A C 0.403 178.029 177.584 0.069 0.000 1.089 180 A CA 0.746 52.819 52.037 0.060 0.000 0.790 180 A CB 0.874 19.897 19.000 0.038 0.000 1.042 180 A HN 1.195 nan 8.150 nan 0.000 0.497 181 V N 1.872 121.803 119.914 0.028 0.000 2.448 181 V HA 0.289 4.409 4.120 0.000 0.000 0.295 181 V C -0.475 175.646 176.094 0.045 0.000 1.025 181 V CA -0.509 61.826 62.300 0.059 0.000 0.859 181 V CB 1.342 33.199 31.823 0.056 0.000 0.988 181 V HN 0.767 nan 8.190 nan 0.000 0.431 182 L N 5.268 126.523 121.223 0.053 0.000 2.325 182 L HA 0.601 4.941 4.340 0.000 0.000 0.284 182 L C 0.795 177.688 176.870 0.039 0.000 1.089 182 L CA 0.516 55.373 54.840 0.028 0.000 0.836 182 L CB 0.953 43.029 42.059 0.028 0.000 1.184 182 L HN 0.745 nan 8.230 nan 0.000 0.444 183 A N 3.853 126.683 122.820 0.017 0.000 2.701 183 A HA 0.334 4.654 4.320 0.000 0.000 0.297 183 A C 0.194 177.783 177.584 0.008 0.000 1.197 183 A CA -0.605 51.446 52.037 0.023 0.000 0.963 183 A CB -0.859 18.155 19.000 0.023 0.000 1.175 183 A HN 0.727 nan 8.150 nan 0.000 0.531 184 N N 0.726 119.436 118.700 0.018 0.000 2.315 184 N HA -0.021 4.719 4.740 0.000 0.000 0.270 184 N C 0.430 175.976 175.510 0.059 0.000 1.329 184 N CA 0.297 53.368 53.050 0.035 0.000 0.860 184 N CB 0.662 39.213 38.487 0.106 0.000 1.095 184 N HN 0.225 nan 8.380 nan 0.000 0.487 185 V N 5.524 125.462 119.914 0.041 0.000 3.105 185 V HA -0.116 4.004 4.120 0.000 0.000 0.243 185 V C -1.404 174.723 176.094 0.055 0.000 0.948 185 V CA 0.074 62.398 62.300 0.039 0.000 1.134 185 V CB -0.391 31.450 31.823 0.030 0.000 0.833 185 V HN 0.773 nan 8.190 nan 0.000 0.480 186 P HA 0.240 nan 4.420 nan 0.000 0.344 186 P C 0.437 177.755 177.300 0.030 0.000 1.366 186 P CA 0.107 63.234 63.100 0.044 0.000 1.359 186 P CB 0.915 32.650 31.700 0.058 0.000 1.659 187 Q N -1.802 118.011 119.800 0.022 0.000 4.249 187 Q HA -0.122 4.218 4.340 0.000 0.000 0.219 187 Q C 0.483 176.488 176.000 0.008 0.000 1.531 187 Q CA 1.192 57.002 55.803 0.013 0.000 0.888 187 Q CB -2.527 26.217 28.738 0.011 0.000 0.746 187 Q HN 0.195 nan 8.270 nan 0.000 0.993 188 S N 2.058 117.764 115.700 0.011 0.000 2.515 188 S HA 0.175 4.645 4.470 0.000 0.000 0.285 188 S C 0.046 174.644 174.600 -0.002 0.000 1.265 188 S CA 0.098 58.299 58.200 0.002 0.000 1.079 188 S CB 0.339 63.543 63.200 0.006 0.000 0.877 188 S HN 0.226 nan 8.310 nan 0.000 0.493 189 K N 4.325 124.714 120.400 -0.020 0.000 2.154 189 K HA 0.332 4.652 4.320 0.000 0.000 0.264 189 K C -0.172 176.400 176.600 -0.045 0.000 1.008 189 K CA -0.693 55.579 56.287 -0.026 0.000 0.937 189 K CB 0.665 33.143 32.500 -0.037 0.000 1.002 189 K HN 0.556 nan 8.250 nan 0.000 0.469 190 Q N 1.099 120.878 119.800 -0.035 0.000 2.212 190 Q HA 0.328 4.668 4.340 0.000 0.000 0.238 190 Q C -0.781 175.137 176.000 -0.137 0.000 0.955 190 Q CA -0.722 55.028 55.803 -0.088 0.000 0.906 190 Q CB 1.528 30.294 28.738 0.048 0.000 1.215 190 Q HN 0.458 nan 8.270 nan 0.000 0.478 191 R N 1.218 121.571 120.500 -0.246 0.000 2.483 191 R HA 0.378 4.718 4.340 0.000 0.000 0.303 191 R C -1.627 174.557 176.300 -0.193 0.000 0.987 191 R CA -0.736 55.259 56.100 -0.176 0.000 0.881 191 R CB 1.190 31.402 30.300 -0.147 0.000 1.177 191 R HN 0.330 nan 8.270 nan 0.000 0.451 192 L N 3.789 124.908 121.223 -0.173 0.000 2.301 192 L HA 0.390 4.730 4.340 0.000 0.000 0.278 192 L C -0.864 175.907 176.870 -0.165 0.000 1.022 192 L CA -0.255 54.468 54.840 -0.194 0.000 0.854 192 L CB 0.806 42.602 42.059 -0.439 0.000 1.226 192 L HN 0.397 nan 8.230 nan 0.000 0.429 193 K N 6.142 126.474 120.400 -0.115 0.000 2.201 193 K HA 0.598 4.918 4.320 0.000 0.000 0.278 193 K C -1.219 175.259 176.600 -0.204 0.000 1.027 193 K CA -0.409 55.807 56.287 -0.117 0.000 0.909 193 K CB 1.346 33.820 32.500 -0.044 0.000 1.062 193 K HN 0.541 nan 8.250 nan 0.000 0.465 194 L N 2.472 123.549 121.223 -0.244 0.000 2.381 194 L HA 0.358 4.699 4.340 0.000 0.000 0.274 194 L C -0.433 176.201 176.870 -0.394 0.000 0.988 194 L CA -0.621 53.955 54.840 -0.440 0.000 0.824 194 L CB 1.934 43.592 42.059 -0.668 0.000 1.263 194 L HN 0.649 nan 8.230 nan 0.000 0.410 195 E N 3.211 123.159 120.200 -0.420 0.000 2.129 195 E HA 0.449 4.799 4.350 0.000 0.000 0.268 195 E C -1.301 175.122 176.600 -0.296 0.000 0.900 195 E CA -0.608 55.651 56.400 -0.236 0.000 0.755 195 E CB 1.031 30.647 29.700 -0.139 0.000 1.117 195 E HN 0.300 nan 8.360 nan 0.000 0.410 196 F N 1.903 121.866 119.950 0.020 0.000 2.370 196 F HA 0.463 4.990 4.527 0.000 0.000 0.319 196 F C 1.076 176.904 175.800 0.046 0.000 1.129 196 F CA -0.545 57.493 58.000 0.063 0.000 1.109 196 F CB 0.838 39.969 39.000 0.219 0.000 1.262 196 F HN 0.508 nan 8.300 nan 0.000 0.534 197 A N 1.661 124.627 122.820 0.244 0.000 2.448 197 A HA 0.395 4.715 4.320 0.000 0.000 0.239 197 A C -0.260 177.382 177.584 0.097 0.000 1.080 197 A CA -0.163 51.976 52.037 0.169 0.000 0.779 197 A CB -0.198 18.952 19.000 0.249 0.000 1.026 197 A HN 0.893 nan 8.150 nan 0.000 0.499 198 N N -0.713 118.100 118.700 0.188 0.000 3.102 198 N HA 0.255 4.995 4.740 0.000 0.000 0.299 198 N C -0.119 175.640 175.510 0.415 0.000 1.482 198 N CA -0.821 52.368 53.050 0.231 0.000 0.785 198 N CB 0.350 38.947 38.487 0.182 0.000 1.680 198 N HN 0.298 nan 8.380 nan 0.000 0.594 199 N N -0.567 118.400 118.700 0.446 0.000 2.520 199 N HA -0.036 4.704 4.740 0.000 0.000 0.185 199 N C -0.028 175.694 175.510 0.352 0.000 1.068 199 N CA 0.666 54.018 53.050 0.504 0.000 0.911 199 N CB -0.535 38.202 38.487 0.417 0.000 0.961 199 N HN 0.579 nan 8.380 nan 0.000 0.446 200 N N -1.026 117.812 118.700 0.230 0.000 2.388 200 N HA -0.025 4.715 4.740 0.000 0.000 0.176 200 N C 1.503 177.083 175.510 0.117 0.000 1.062 200 N CA 0.802 53.953 53.050 0.167 0.000 0.895 200 N CB 0.389 38.954 38.487 0.131 0.000 1.018 200 N HN 0.244 nan 8.380 nan 0.000 0.456 201 T N -2.850 111.757 114.554 0.088 0.000 3.000 201 T HA 0.311 4.661 4.350 0.000 0.000 0.248 201 T C 1.850 176.516 174.700 -0.058 0.000 1.034 201 T CA 0.159 62.287 62.100 0.046 0.000 1.060 201 T CB 0.097 69.011 68.868 0.077 0.000 0.983 201 T HN 0.039 nan 8.240 nan 0.000 0.482 202 A N 0.809 123.483 122.820 -0.242 0.000 2.066 202 A HA 0.408 4.728 4.320 0.000 0.000 0.218 202 A C 0.289 177.368 177.584 -0.842 0.000 1.157 202 A CA 0.178 51.836 52.037 -0.632 0.000 0.670 202 A CB -0.627 17.772 19.000 -1.002 0.000 0.804 202 A HN 0.600 nan 8.150 nan 0.000 0.453 203 F N -0.854 119.155 119.950 0.098 0.000 2.477 203 F HA 0.648 5.175 4.527 0.000 0.000 0.335 203 F C 0.221 176.055 175.800 0.057 0.000 1.130 203 F CA -0.808 57.233 58.000 0.069 0.000 0.948 203 F CB 1.749 40.768 39.000 0.032 0.000 1.154 203 F HN 0.051 nan 8.300 nan 0.000 0.439 204 A N 2.210 125.141 122.820 0.185 0.000 2.304 204 A HA 0.854 5.174 4.320 0.000 0.000 0.323 204 A C -0.215 177.427 177.584 0.096 0.000 1.195 204 A CA -0.633 51.470 52.037 0.109 0.000 0.826 204 A CB 0.678 19.711 19.000 0.054 0.000 1.184 204 A HN 0.942 nan 8.150 nan 0.000 0.496 205 A N 1.802 124.667 122.820 0.076 0.000 2.366 205 A HA 0.525 4.845 4.320 0.000 0.000 0.249 205 A C 0.432 178.035 177.584 0.032 0.000 1.084 205 A CA -0.295 51.772 52.037 0.049 0.000 0.794 205 A CB -0.007 19.020 19.000 0.045 0.000 1.034 205 A HN 1.215 nan 8.150 nan 0.000 0.491 206 V N 1.375 121.299 119.914 0.016 0.000 2.694 206 V HA 0.353 4.473 4.120 0.000 0.000 0.306 206 V C 1.705 177.805 176.094 0.011 0.000 1.054 206 V CA 1.858 64.163 62.300 0.009 0.000 1.161 206 V CB 0.012 31.834 31.823 -0.002 0.000 0.916 206 V HN 1.982 nan 8.190 nan 0.000 0.490 207 G N 3.135 111.940 108.800 0.009 0.000 2.225 207 G HA2 -0.127 3.833 3.960 0.000 0.000 0.254 207 G HA3 -0.127 3.833 3.960 0.000 0.000 0.254 207 G C 0.384 175.290 174.900 0.010 0.000 0.988 207 G CA 0.288 45.391 45.100 0.006 0.000 0.625 207 G HN 1.524 nan 8.290 nan 0.000 0.527 208 A N -0.233 122.599 122.820 0.019 0.000 2.264 208 A HA 0.674 4.994 4.320 0.000 0.000 0.304 208 A C 0.471 178.073 177.584 0.030 0.000 1.100 208 A CA 0.021 52.074 52.037 0.026 0.000 0.839 208 A CB 0.451 19.473 19.000 0.037 0.000 1.121 208 A HN 0.491 nan 8.150 nan 0.000 0.496 209 N N 1.160 119.882 118.700 0.036 0.000 2.452 209 N HA 0.137 4.877 4.740 0.000 0.000 0.266 209 N C -1.777 173.757 175.510 0.040 0.000 1.209 209 N CA -1.281 51.806 53.050 0.061 0.000 0.929 209 N CB 1.007 39.533 38.487 0.065 0.000 1.063 209 N HN 0.350 nan 8.380 nan 0.000 0.472 210 P HA 0.001 nan 4.420 nan 0.000 0.261 210 P C 1.506 178.636 177.300 -0.282 0.000 1.268 210 P CA -0.136 62.897 63.100 -0.111 0.000 0.833 210 P CB 0.472 32.087 31.700 -0.142 0.000 1.231 211 L N 1.555 122.629 121.223 -0.248 0.000 2.010 211 L HA -0.188 4.152 4.340 0.000 0.000 0.219 211 L C 1.735 178.402 176.870 -0.338 0.000 1.077 211 L CA 2.208 56.773 54.840 -0.459 0.000 0.773 211 L CB -0.884 41.148 42.059 -0.045 0.000 0.892 211 L HN -0.120 nan 8.230 nan 0.000 0.436 212 E N -0.008 120.154 120.200 -0.064 0.000 2.474 212 E HA 0.288 4.638 4.350 0.000 0.000 0.195 212 E C 0.685 177.307 176.600 0.036 0.000 1.039 212 E CA 0.574 57.020 56.400 0.078 0.000 0.881 212 E CB -0.063 29.721 29.700 0.140 0.000 0.970 212 E HN 0.577 nan 8.360 nan 0.000 0.486 213 A N 0.748 123.538 122.820 -0.050 0.000 2.271 213 A HA 0.506 4.826 4.320 0.000 0.000 0.288 213 A C 1.107 178.645 177.584 -0.077 0.000 1.094 213 A CA -0.444 51.557 52.037 -0.059 0.000 0.828 213 A CB 0.530 19.501 19.000 -0.048 0.000 1.091 213 A HN 0.047 nan 8.150 nan 0.000 0.493 214 I N -1.566 118.950 120.570 -0.091 0.000 3.039 214 I HA 0.120 4.290 4.170 0.000 0.000 0.270 214 I C -0.355 175.576 176.117 -0.310 0.000 1.150 214 I CA 0.657 61.872 61.300 -0.142 0.000 1.448 214 I CB -0.010 37.966 38.000 -0.039 0.000 1.197 214 I HN 0.585 nan 8.210 nan 0.000 0.450 215 Y N 0.348 120.668 120.300 0.034 0.000 2.499 215 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 215 Y C -0.238 175.716 175.900 0.091 0.000 0.987 215 Y CA -0.738 57.417 58.100 0.092 0.000 1.044 215 Y CB 1.762 40.329 38.460 0.179 0.000 1.245 215 Y HN -0.062 nan 8.280 nan 0.000 0.461 216 Q N 1.309 121.232 119.800 0.205 0.000 2.389 216 Q HA 0.772 5.112 4.340 0.000 0.000 0.277 216 Q C -0.976 175.080 176.000 0.094 0.000 1.082 216 Q CA -0.642 55.233 55.803 0.120 0.000 0.810 216 Q CB 2.694 31.458 28.738 0.043 0.000 1.374 216 Q HN 0.970 nan 8.270 nan 0.000 0.422 217 G N 0.340 109.171 108.800 0.053 0.000 2.336 217 G HA2 0.351 4.311 3.960 0.000 0.000 0.300 217 G HA3 0.351 4.311 3.960 0.000 0.000 0.300 217 G C -0.205 174.668 174.900 -0.044 0.000 1.375 217 G CA -0.129 44.974 45.100 0.004 0.000 0.885 217 G HN 0.739 nan 8.290 nan 0.000 0.599 218 A N -0.837 121.928 122.820 -0.093 0.000 2.024 218 A HA 0.291 4.611 4.320 0.000 0.000 0.220 218 A C 2.283 179.676 177.584 -0.319 0.000 1.164 218 A CA 2.805 54.746 52.037 -0.159 0.000 0.643 218 A CB -0.494 18.408 19.000 -0.163 0.000 0.806 218 A HN 2.033 nan 8.150 nan 0.000 0.451 219 G N -1.698 106.888 108.800 -0.356 0.000 3.189 219 G HA2 0.347 4.307 3.960 0.000 0.000 0.225 219 G HA3 0.347 4.307 3.960 0.000 0.000 0.225 219 G C 1.270 176.076 174.900 -0.156 0.000 1.159 219 G CA 0.865 45.689 45.100 -0.460 0.000 0.763 219 G HN 0.627 nan 8.290 nan 0.000 0.549 220 A N 1.455 124.223 122.820 -0.087 0.000 1.892 220 A HA 0.101 4.421 4.320 0.000 0.000 0.218 220 A C 2.772 180.346 177.584 -0.016 0.000 1.188 220 A CA 2.237 54.263 52.037 -0.017 0.000 0.631 220 A CB -0.737 18.316 19.000 0.088 0.000 0.822 220 A HN 0.805 nan 8.150 nan 0.000 0.447 221 A N -0.646 122.192 122.820 0.030 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.345 178.936 177.584 0.010 0.000 1.165 221 A CA 1.808 53.875 52.037 0.050 0.000 0.645 221 A CB -0.357 18.685 19.000 0.071 0.000 0.807 221 A HN 0.489 nan 8.150 nan 0.000 0.453 222 D N -1.237 119.161 120.400 -0.003 0.000 2.424 222 D HA 0.199 4.839 4.640 0.000 0.000 0.220 222 D C -0.361 175.823 176.300 -0.194 0.000 1.150 222 D CA -0.043 53.926 54.000 -0.052 0.000 0.831 222 D CB -0.096 40.711 40.800 0.013 0.000 0.981 222 D HN 0.291 nan 8.370 nan 0.000 0.500 223 C N 1.539 120.600 119.300 -0.399 0.000 2.398 223 C HA 0.571 5.031 4.460 0.000 0.000 0.364 223 C C 0.527 175.007 174.990 -0.850 0.000 1.219 223 C CA -0.508 58.032 59.018 -0.798 0.000 2.312 223 C CB 0.877 27.760 27.740 -1.429 0.000 2.428 223 C HN 0.399 nan 8.230 nan 0.000 0.564 224 E N 0.605 120.399 120.200 -0.677 0.000 2.407 224 E HA 0.457 4.807 4.350 0.000 0.000 0.279 224 E C -1.733 174.820 176.600 -0.079 0.000 1.012 224 E CA -0.685 55.588 56.400 -0.211 0.000 0.800 224 E CB 0.625 30.301 29.700 -0.040 0.000 1.276 224 E HN 0.401 nan 8.360 nan 0.000 0.452 225 F N 1.461 121.530 119.950 0.197 0.000 2.427 225 F HA 0.156 4.683 4.527 0.000 0.000 0.352 225 F C 1.782 177.603 175.800 0.036 0.000 1.100 225 F CA 0.046 58.129 58.000 0.139 0.000 1.191 225 F CB 1.441 40.514 39.000 0.120 0.000 1.128 225 F HN 0.764 nan 8.300 nan 0.000 0.533 226 E N 2.422 122.732 120.200 0.183 0.000 2.076 226 E HA -0.046 4.304 4.350 0.000 0.000 0.190 226 E C -0.243 176.394 176.600 0.061 0.000 0.979 226 E CA 0.890 57.340 56.400 0.083 0.000 0.807 226 E CB 0.366 30.089 29.700 0.038 0.000 0.761 226 E HN 0.806 nan 8.360 nan 0.000 0.454 227 E N -1.012 119.223 120.200 0.059 0.000 2.398 227 E HA 0.351 4.701 4.350 0.000 0.000 0.280 227 E C -1.303 175.163 176.600 -0.223 0.000 1.122 227 E CA -0.688 55.639 56.400 -0.120 0.000 0.873 227 E CB 0.542 30.163 29.700 -0.133 0.000 1.294 227 E HN 0.045 nan 8.360 nan 0.000 0.435 228 I N 0.954 121.156 120.570 -0.613 0.000 2.647 228 I HA 0.565 4.735 4.170 0.000 0.000 0.295 228 I C -0.898 174.791 176.117 -0.713 0.000 1.078 228 I CA -0.943 59.931 61.300 -0.710 0.000 1.048 228 I CB 2.218 39.533 38.000 -1.142 0.000 1.239 228 I HN 0.561 nan 8.210 nan 0.000 0.421 229 S N 4.172 119.650 115.700 -0.370 0.000 2.549 229 S HA 0.782 5.252 4.470 0.000 0.000 0.280 229 S C -1.591 172.947 174.600 -0.103 0.000 1.109 229 S CA -0.435 57.608 58.200 -0.261 0.000 0.905 229 S CB 1.445 64.532 63.200 -0.189 0.000 1.081 229 S HN 0.483 nan 8.310 nan 0.000 0.477 230 Y N -0.176 120.040 120.300 -0.140 0.000 2.562 230 Y HA 0.829 5.379 4.550 0.000 0.000 0.345 230 Y C -0.867 175.007 175.900 -0.044 0.000 1.045 230 Y CA -0.841 57.236 58.100 -0.039 0.000 1.028 230 Y CB 1.410 39.916 38.460 0.077 0.000 1.297 230 Y HN 0.435 nan 8.280 nan 0.000 0.463 231 T N 2.884 117.551 114.554 0.188 0.000 2.928 231 T HA 0.536 4.886 4.350 0.000 0.000 0.296 231 T C -1.451 173.333 174.700 0.140 0.000 1.000 231 T CA -0.654 61.469 62.100 0.038 0.000 0.989 231 T CB 1.527 70.359 68.868 -0.061 0.000 1.005 231 T HN 0.625 nan 8.240 nan 0.000 0.442 232 V N 4.070 124.039 119.914 0.092 0.000 2.398 232 V HA 0.488 4.608 4.120 0.000 0.000 0.286 232 V C -1.147 174.980 176.094 0.055 0.000 1.026 232 V CA -0.767 61.629 62.300 0.160 0.000 0.868 232 V CB 0.902 32.821 31.823 0.160 0.000 0.982 232 V HN 0.818 nan 8.190 nan 0.000 0.443 233 Y N 2.974 123.455 120.300 0.302 0.000 2.352 233 Y HA 0.500 5.050 4.550 -0.000 0.000 0.339 233 Y C 0.296 176.393 175.900 0.328 0.000 0.992 233 Y CA -0.333 57.942 58.100 0.292 0.000 1.100 233 Y CB 1.732 40.361 38.460 0.282 0.000 1.192 233 Y HN 0.565 nan 8.280 nan 0.000 0.458 234 Q N 2.163 122.229 119.800 0.444 0.000 2.271 234 Q HA 0.444 4.784 4.340 0.000 0.000 0.258 234 Q C -0.888 175.279 176.000 0.278 0.000 0.936 234 Q CA -0.572 55.409 55.803 0.297 0.000 0.909 234 Q CB 1.325 30.265 28.738 0.337 0.000 1.253 234 Q HN 0.653 nan 8.270 nan 0.000 0.440 235 S N 4.385 120.153 115.700 0.113 0.000 2.433 235 S HA 0.622 5.092 4.470 0.000 0.000 0.310 235 S C -1.369 173.312 174.600 0.136 0.000 1.097 235 S CA -0.378 57.914 58.200 0.153 0.000 1.103 235 S CB 0.228 63.625 63.200 0.329 0.000 0.992 235 S HN 0.572 nan 8.310 nan 0.000 0.469 236 Y N 2.079 122.379 120.300 -0.000 0.000 2.689 236 Y HA 0.726 5.276 4.550 -0.000 0.000 0.333 236 Y C -1.814 174.085 175.900 -0.002 0.000 1.190 236 Y CA -1.589 56.498 58.100 -0.022 0.000 1.063 236 Y CB 0.875 39.320 38.460 -0.025 0.000 1.294 236 Y HN 0.413 nan 8.280 nan 0.000 0.466 237 L N 2.426 123.732 121.223 0.137 0.000 2.313 237 L HA 0.477 4.817 4.340 0.000 0.000 0.283 237 L C -0.870 176.102 176.870 0.170 0.000 1.013 237 L CA -0.570 54.300 54.840 0.050 0.000 0.816 237 L CB 1.397 43.469 42.059 0.023 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 2.103 122.582 120.400 0.130 0.000 2.392 238 D HA 0.292 4.932 4.640 0.000 0.000 0.246 238 D C -0.490 175.878 176.300 0.112 0.000 1.013 238 D CA 0.047 54.155 54.000 0.180 0.000 0.993 238 D CB 1.496 42.435 40.800 0.232 0.000 1.219 238 D HN 0.380 nan 8.370 nan 0.000 0.538 239 Q N 0.663 120.518 119.800 0.091 0.000 2.418 239 Q HA -0.137 4.203 4.340 0.000 0.000 0.293 239 Q C -0.658 175.360 176.000 0.031 0.000 1.398 239 Q CA 0.109 55.950 55.803 0.064 0.000 0.720 239 Q CB -1.256 27.524 28.738 0.069 0.000 1.100 239 Q HN 0.543 nan 8.270 nan 0.000 0.381 240 L N 1.880 123.094 121.223 -0.015 0.000 2.628 240 L HA 0.026 4.366 4.340 0.000 0.000 0.274 240 L C -1.436 175.401 176.870 -0.055 0.000 1.209 240 L CA -0.460 54.298 54.840 -0.137 0.000 0.930 240 L CB -0.028 41.810 42.059 -0.368 0.000 1.183 240 L HN -0.001 nan 8.230 nan 0.000 0.492 241 P HA 0.142 nan 4.420 nan 0.000 0.271 241 P C -0.702 176.704 177.300 0.177 0.000 1.216 241 P CA -0.081 63.061 63.100 0.070 0.000 0.776 241 P CB 1.099 32.827 31.700 0.048 0.000 0.881 242 V N 2.482 122.497 119.914 0.167 0.000 2.769 242 V HA 0.813 4.933 4.120 0.000 0.000 0.312 242 V C 0.698 176.853 176.094 0.102 0.000 1.061 242 V CA -0.267 62.147 62.300 0.189 0.000 0.931 242 V CB 1.978 33.895 31.823 0.158 0.000 1.010 242 V HN 0.767 nan 8.190 nan 0.000 0.433 243 G N 1.299 110.147 108.800 0.081 0.000 3.251 243 G HA2 0.399 4.359 3.960 0.000 0.000 0.248 243 G HA3 0.399 4.359 3.960 0.000 0.000 0.248 243 G C -0.086 174.832 174.900 0.030 0.000 1.320 243 G CA -0.325 44.805 45.100 0.050 0.000 0.982 243 G HN 0.528 nan 8.290 nan 0.000 0.575 244 Q N -0.353 119.460 119.800 0.022 0.000 2.482 244 Q HA 0.024 4.364 4.340 0.000 0.000 0.209 244 Q C 1.133 177.137 176.000 0.007 0.000 0.961 244 Q CA 0.515 56.325 55.803 0.012 0.000 0.945 244 Q CB 0.181 28.925 28.738 0.011 0.000 1.012 244 Q HN 0.332 nan 8.270 nan 0.000 0.515 245 N N -0.872 117.836 118.700 0.014 0.000 2.294 245 N HA 0.134 4.874 4.740 0.000 0.000 0.186 245 N C 0.475 175.985 175.510 0.000 0.000 1.107 245 N CA 0.964 54.021 53.050 0.011 0.000 0.884 245 N CB 1.460 39.961 38.487 0.024 0.000 1.030 245 N HN 0.262 nan 8.380 nan 0.000 0.482 246 G N -0.048 108.755 108.800 0.004 0.000 2.408 246 G HA2 -0.200 3.760 3.960 0.000 0.000 0.204 246 G HA3 -0.200 3.760 3.960 0.000 0.000 0.204 246 G C -0.963 173.985 174.900 0.080 0.000 1.186 246 G CA -0.869 44.212 45.100 -0.032 0.000 1.139 246 G HN 0.148 nan 8.290 nan 0.000 0.563 247 Y N 0.880 121.191 120.300 0.018 0.000 2.805 247 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 247 Y C 1.415 177.327 175.900 0.020 0.000 1.241 247 Y CA -0.116 57.997 58.100 0.021 0.000 1.546 247 Y CB 0.174 38.648 38.460 0.024 0.000 1.248 247 Y HN 0.271 nan 8.280 nan 0.000 0.559 248 I N 6.726 127.407 120.570 0.186 0.000 2.308 248 I HA 0.122 4.292 4.170 0.000 0.000 0.293 248 I C -0.477 175.677 176.117 0.061 0.000 1.078 248 I CA 0.268 61.625 61.300 0.095 0.000 1.292 248 I CB 0.053 38.093 38.000 0.067 0.000 1.423 248 I HN 0.366 nan 8.210 nan 0.000 0.493 249 L N 8.622 129.880 121.223 0.058 0.000 2.401 249 L HA 0.561 4.901 4.340 0.000 0.000 0.266 249 L C -2.449 174.436 176.870 0.024 0.000 0.991 249 L CA -1.946 52.914 54.840 0.034 0.000 0.818 249 L CB 2.482 44.571 42.059 0.050 0.000 1.321 249 L HN 0.341 nan 8.230 nan 0.000 0.413 250 P HA 0.217 nan 4.420 nan 0.000 0.282 250 P C 0.039 177.341 177.300 0.005 0.000 1.262 250 P CA -0.297 62.804 63.100 0.002 0.000 0.773 250 P CB 1.534 33.229 31.700 -0.008 0.000 0.879 251 L N 2.853 124.079 121.223 0.004 0.000 2.357 251 L HA 0.098 4.438 4.340 0.000 0.000 0.211 251 L C 2.385 179.252 176.870 -0.005 0.000 1.075 251 L CA 0.403 55.248 54.840 0.008 0.000 0.830 251 L CB -0.222 41.845 42.059 0.013 0.000 0.996 251 L HN 0.287 nan 8.230 nan 0.000 0.467 252 I N 0.102 120.659 120.570 -0.023 0.000 2.233 252 I HA -0.220 3.950 4.170 0.000 0.000 0.243 252 I C 2.014 178.094 176.117 -0.062 0.000 1.093 252 I CA 1.060 62.333 61.300 -0.045 0.000 1.380 252 I CB -0.327 37.635 38.000 -0.063 0.000 1.067 252 I HN 0.199 nan 8.210 nan 0.000 0.413 253 D N 1.338 121.701 120.400 -0.062 0.000 2.106 253 D HA -0.177 4.463 4.640 0.000 0.000 0.191 253 D C 2.192 178.480 176.300 -0.020 0.000 0.997 253 D CA 1.478 55.439 54.000 -0.066 0.000 0.834 253 D CB -0.396 40.379 40.800 -0.042 0.000 0.956 253 D HN 0.276 nan 8.370 nan 0.000 0.448 254 L N 0.405 121.633 121.223 0.008 0.000 2.465 254 L HA -0.015 4.325 4.340 0.000 0.000 0.224 254 L C 1.708 178.609 176.870 0.052 0.000 1.145 254 L CA 0.733 55.600 54.840 0.046 0.000 0.834 254 L CB -0.239 41.849 42.059 0.047 0.000 0.944 254 L HN 0.034 nan 8.230 nan 0.000 0.451 255 S N -3.026 112.686 115.700 0.020 0.000 2.568 255 S HA 0.157 4.627 4.470 0.000 0.000 0.232 255 S C 0.569 175.167 174.600 -0.003 0.000 0.975 255 S CA -0.539 57.672 58.200 0.018 0.000 0.949 255 S CB 0.080 63.288 63.200 0.013 0.000 0.829 255 S HN 0.112 nan 8.310 nan 0.000 0.479 256 T N 2.611 117.154 114.554 -0.019 0.000 2.888 256 T HA 0.641 4.991 4.350 0.000 0.000 0.284 256 T C -0.715 173.977 174.700 -0.014 0.000 1.017 256 T CA -0.620 61.452 62.100 -0.046 0.000 1.022 256 T CB 1.436 70.214 68.868 -0.149 0.000 1.013 256 T HN 0.236 nan 8.240 nan 0.000 0.465 257 L N 2.685 123.902 121.223 -0.009 0.000 2.341 257 L HA 0.524 4.864 4.340 0.000 0.000 0.278 257 L C -1.245 175.713 176.870 0.146 0.000 1.005 257 L CA -1.187 53.628 54.840 -0.040 0.000 0.818 257 L CB 1.281 43.197 42.059 -0.239 0.000 1.259 257 L HN 0.629 nan 8.230 nan 0.000 0.418 258 Y N 3.942 124.296 120.300 0.090 0.000 2.388 258 Y HA 0.505 5.055 4.550 0.000 0.000 0.328 258 Y C -0.974 174.880 175.900 -0.077 0.000 0.963 258 Y CA -1.094 57.107 58.100 0.168 0.000 1.240 258 Y CB 0.709 39.401 38.460 0.386 0.000 1.118 258 Y HN 0.527 nan 8.280 nan 0.000 0.484 259 N N 5.868 124.122 118.700 -0.743 0.000 2.265 259 N HA 0.572 5.312 4.740 0.000 0.000 0.300 259 N C -1.521 173.473 175.510 -0.860 0.000 1.148 259 N CA -0.660 51.893 53.050 -0.828 0.000 0.772 259 N CB 2.369 40.363 38.487 -0.822 0.000 1.434 259 N HN 0.568 nan 8.380 nan 0.000 0.481 260 L N 0.494 121.421 121.223 -0.493 0.000 2.346 260 L HA 0.585 4.925 4.340 0.000 0.000 0.276 260 L C 0.017 176.883 176.870 -0.008 0.000 1.006 260 L CA -0.546 54.180 54.840 -0.189 0.000 0.817 260 L CB 1.714 43.649 42.059 -0.208 0.000 1.272 260 L HN 0.379 nan 8.230 nan 0.000 0.421 261 E N 2.078 122.411 120.200 0.221 0.000 2.390 261 E HA 0.342 4.692 4.350 0.000 0.000 0.277 261 E C -1.507 175.192 176.600 0.165 0.000 0.939 261 E CA -0.819 55.712 56.400 0.218 0.000 0.769 261 E CB 3.089 33.001 29.700 0.354 0.000 1.251 261 E HN 0.669 nan 8.360 nan 0.000 0.450 262 N N -0.004 118.729 118.700 0.054 0.000 2.453 262 N HA 0.566 5.306 4.740 0.000 0.000 0.290 262 N C -1.085 174.463 175.510 0.063 0.000 1.250 262 N CA -0.610 52.401 53.050 -0.066 0.000 0.815 262 N CB 1.853 40.202 38.487 -0.230 0.000 1.381 262 N HN 0.472 nan 8.380 nan 0.000 0.510 263 S N -1.985 113.752 115.700 0.062 0.000 2.615 263 S HA 0.864 5.334 4.470 0.000 0.000 0.269 263 S C -1.655 173.012 174.600 0.110 0.000 1.161 263 S CA -0.901 57.367 58.200 0.114 0.000 0.817 263 S CB 1.100 64.409 63.200 0.182 0.000 1.131 263 S HN 1.091 nan 8.310 nan 0.000 0.467 264 A N 0.867 123.761 122.820 0.122 0.000 2.414 264 A HA 0.840 5.160 4.320 0.000 0.000 0.306 264 A C -1.156 176.515 177.584 0.145 0.000 1.054 264 A CA -0.683 51.438 52.037 0.139 0.000 0.724 264 A CB 1.606 20.689 19.000 0.137 0.000 1.267 264 A HN 0.689 nan 8.150 nan 0.000 0.418 265 Q N 0.096 120.006 119.800 0.184 0.000 2.372 265 Q HA 0.726 5.066 4.340 0.000 0.000 0.273 265 Q C -0.699 175.470 176.000 0.282 0.000 1.078 265 Q CA -0.599 55.360 55.803 0.260 0.000 0.806 265 Q CB 2.518 31.457 28.738 0.335 0.000 1.332 265 Q HN 1.084 nan 8.270 nan 0.000 0.435 266 A N -0.439 122.554 122.820 0.287 0.000 2.486 266 A HA 0.908 5.228 4.320 0.000 0.000 0.289 266 A C 0.210 177.912 177.584 0.196 0.000 1.176 266 A CA -0.136 51.971 52.037 0.116 0.000 0.757 266 A CB 1.611 20.650 19.000 0.066 0.000 1.337 266 A HN 1.004 nan 8.150 nan 0.000 0.423 267 G N -0.920 107.880 108.800 -0.001 0.000 2.155 267 G HA2 0.013 3.973 3.960 0.000 0.000 0.135 267 G HA3 0.013 3.973 3.960 0.000 0.000 0.135 267 G C -0.396 174.487 174.900 -0.028 0.000 1.023 267 G CA -0.079 45.080 45.100 0.098 0.000 0.688 267 G HN 0.781 nan 8.290 nan 0.000 0.499 268 L N 1.386 122.368 121.223 -0.402 0.000 2.397 268 L HA 0.682 5.022 4.340 0.000 0.000 0.271 268 L C 0.584 177.358 176.870 -0.161 0.000 1.148 268 L CA 0.299 54.867 54.840 -0.454 0.000 0.825 268 L CB 1.442 43.107 42.059 -0.656 0.000 1.117 268 L HN 0.162 nan 8.230 nan 0.000 0.456 269 T N 2.414 116.910 114.554 -0.097 0.000 2.916 269 T HA 0.372 4.722 4.350 0.000 0.000 0.298 269 T C -2.635 172.032 174.700 -0.055 0.000 1.031 269 T CA -1.389 60.681 62.100 -0.049 0.000 0.993 269 T CB 1.919 70.780 68.868 -0.012 0.000 1.045 269 T HN 0.214 nan 8.240 nan 0.000 0.454 270 P HA 0.054 nan 4.420 nan 0.000 0.261 270 P C 0.363 177.636 177.300 -0.045 0.000 1.173 270 P CA 0.441 63.516 63.100 -0.042 0.000 0.760 270 P CB 0.145 31.831 31.700 -0.025 0.000 0.783 271 N N -0.895 117.764 118.700 -0.067 0.000 2.753 271 N HA -0.144 4.596 4.740 0.000 0.000 0.251 271 N C -0.608 174.869 175.510 -0.055 0.000 1.097 271 N CA 0.755 53.768 53.050 -0.063 0.000 0.786 271 N CB -1.648 36.824 38.487 -0.025 0.000 1.137 271 N HN 0.186 nan 8.380 nan 0.000 0.566 272 V N 0.918 120.795 119.914 -0.062 0.000 2.555 272 V HA 0.233 4.353 4.120 0.000 0.000 0.302 272 V C 0.091 176.158 176.094 -0.044 0.000 1.038 272 V CA -0.848 61.434 62.300 -0.030 0.000 0.887 272 V CB 2.162 33.985 31.823 0.000 0.000 0.991 272 V HN -0.053 nan 8.190 nan 0.000 0.434 273 D N 3.313 123.698 120.400 -0.025 0.000 2.434 273 D HA 0.126 4.766 4.640 0.000 0.000 0.252 273 D C -0.571 175.747 176.300 0.031 0.000 1.185 273 D CA 0.495 54.477 54.000 -0.030 0.000 0.886 273 D CB 0.418 41.224 40.800 0.011 0.000 1.148 273 D HN 0.342 nan 8.370 nan 0.000 0.483 274 F N 3.598 123.456 119.950 -0.152 0.000 2.385 274 F HA 0.326 4.853 4.527 0.000 0.000 0.360 274 F C -0.719 175.026 175.800 -0.092 0.000 1.122 274 F CA -0.805 57.122 58.000 -0.121 0.000 1.090 274 F CB 0.809 39.708 39.000 -0.168 0.000 1.150 274 F HN -0.001 nan 8.300 nan 0.000 0.472 275 V N 6.965 126.611 119.914 -0.446 0.000 2.384 275 V HA 0.395 4.515 4.120 0.000 0.000 0.287 275 V C -0.568 175.276 176.094 -0.417 0.000 1.020 275 V CA -0.893 61.219 62.300 -0.314 0.000 0.850 275 V CB 1.418 33.135 31.823 -0.176 0.000 0.987 275 V HN 0.492 nan 8.190 nan 0.000 0.436 276 V N 5.463 125.230 119.914 -0.246 0.000 2.328 276 V HA 0.317 4.437 4.120 0.000 0.000 0.278 276 V C 0.227 176.188 176.094 -0.222 0.000 1.021 276 V CA -0.591 61.576 62.300 -0.222 0.000 0.838 276 V CB 1.085 32.843 31.823 -0.109 0.000 0.999 276 V HN 0.926 nan 8.190 nan 0.000 0.447 277 Q N 3.222 122.902 119.800 -0.199 0.000 2.352 277 Q HA 0.343 4.683 4.340 0.000 0.000 0.260 277 Q C -1.144 174.611 176.000 -0.407 0.000 0.976 277 Q CA -0.016 55.657 55.803 -0.215 0.000 0.881 277 Q CB 0.975 29.644 28.738 -0.115 0.000 1.235 277 Q HN 0.655 nan 8.270 nan 0.000 0.419 278 Y N 0.209 120.257 120.300 -0.419 0.000 2.320 278 Y HA 0.404 4.954 4.550 0.000 0.000 0.324 278 Y C 0.480 175.940 175.900 -0.734 0.000 1.190 278 Y CA -0.567 57.153 58.100 -0.634 0.000 1.215 278 Y CB 1.083 39.133 38.460 -0.683 0.000 1.221 278 Y HN 0.669 nan 8.280 nan 0.000 0.486 279 A N 2.420 124.970 122.820 -0.450 0.000 2.272 279 A HA 0.399 4.719 4.320 0.000 0.000 0.275 279 A C -0.253 177.130 177.584 -0.335 0.000 1.096 279 A CA -0.728 50.876 52.037 -0.722 0.000 0.822 279 A CB 0.058 18.821 19.000 -0.394 0.000 1.088 279 A HN 0.877 nan 8.150 nan 0.000 0.495 280 N N -1.424 117.112 118.700 -0.273 0.000 2.447 280 N HA 0.478 5.218 4.740 0.000 0.000 0.271 280 N C 0.206 175.614 175.510 -0.170 0.000 1.226 280 N CA -0.021 52.919 53.050 -0.183 0.000 0.980 280 N CB 1.025 39.435 38.487 -0.127 0.000 1.206 280 N HN 1.417 nan 8.380 nan 0.000 0.558 281 L N -3.369 117.804 121.223 -0.084 0.000 3.121 281 L HA -0.221 4.119 4.340 0.000 0.000 0.404 281 L C -1.047 176.105 176.870 0.471 0.000 0.695 281 L CA 1.600 56.548 54.840 0.180 0.000 3.096 281 L CB -1.769 40.337 42.059 0.078 0.000 0.683 281 L HN 0.745 nan 8.230 nan 0.000 0.743 282 Y N 1.898 122.213 120.300 0.025 0.000 2.309 282 Y HA 0.481 5.031 4.550 -0.000 0.000 0.327 282 Y C 0.805 176.713 175.900 0.014 0.000 1.172 282 Y CA -0.924 57.053 58.100 -0.205 0.000 1.280 282 Y CB 0.502 38.363 38.460 -0.998 0.000 1.234 282 Y HN 0.069 nan 8.280 nan 0.000 0.512 283 R N 3.861 124.458 120.500 0.162 0.000 2.280 283 R HA 0.201 4.541 4.340 0.000 0.000 0.326 283 R C -1.693 174.669 176.300 0.103 0.000 1.080 283 R CA -0.642 55.551 56.100 0.155 0.000 1.002 283 R CB 0.266 30.593 30.300 0.045 0.000 1.136 283 R HN 0.578 nan 8.270 nan 0.000 0.509 284 Y N 2.949 123.353 120.300 0.172 0.000 2.531 284 Y HA 0.033 4.583 4.550 0.000 0.000 0.347 284 Y C 1.562 177.519 175.900 0.096 0.000 1.024 284 Y CA -0.187 58.028 58.100 0.191 0.000 1.306 284 Y CB 0.606 39.190 38.460 0.206 0.000 1.149 284 Y HN 0.439 nan 8.280 nan 0.000 0.527 285 L N 1.912 123.252 121.223 0.195 0.000 2.162 285 L HA 0.029 4.369 4.340 0.000 0.000 0.205 285 L C 0.767 177.743 176.870 0.178 0.000 1.086 285 L CA 0.624 55.520 54.840 0.093 0.000 0.778 285 L CB -0.126 41.910 42.059 -0.038 0.000 0.928 285 L HN 0.624 nan 8.230 nan 0.000 0.446 286 S N -1.966 113.901 115.700 0.278 0.000 2.570 286 S HA 0.601 5.071 4.470 0.000 0.000 0.270 286 S C -0.616 174.169 174.600 0.307 0.000 1.149 286 S CA -0.684 57.651 58.200 0.224 0.000 0.837 286 S CB 2.380 65.765 63.200 0.307 0.000 1.124 286 S HN -0.071 nan 8.310 nan 0.000 0.465 287 T N 1.976 116.621 114.554 0.152 0.000 2.881 287 T HA 0.612 4.962 4.350 0.000 0.000 0.290 287 T C -0.934 173.734 174.700 -0.053 0.000 1.000 287 T CA -0.420 61.718 62.100 0.063 0.000 0.978 287 T CB 0.882 69.826 68.868 0.127 0.000 0.997 287 T HN 0.660 nan 8.240 nan 0.000 0.443 288 I N 2.278 122.748 120.570 -0.167 0.000 2.465 288 I HA 0.711 4.881 4.170 0.000 0.000 0.291 288 I C -0.376 175.597 176.117 -0.240 0.000 1.014 288 I CA -0.979 60.278 61.300 -0.072 0.000 1.093 288 I CB 1.751 39.813 38.000 0.103 0.000 1.267 288 I HN 0.727 nan 8.210 nan 0.000 0.431 289 A N 6.363 129.104 122.820 -0.132 0.000 2.335 289 A HA 0.745 5.065 4.320 0.000 0.000 0.304 289 A C -1.100 176.589 177.584 0.174 0.000 1.118 289 A CA -0.472 51.505 52.037 -0.099 0.000 0.757 289 A CB 1.381 20.211 19.000 -0.282 0.000 1.188 289 A HN 0.394 nan 8.150 nan 0.000 0.460 290 V N 3.312 123.356 119.914 0.217 0.000 2.370 290 V HA 0.317 4.437 4.120 0.000 0.000 0.283 290 V C -0.664 175.647 176.094 0.361 0.000 1.023 290 V CA -0.388 62.086 62.300 0.291 0.000 0.857 290 V CB 1.203 33.164 31.823 0.231 0.000 0.985 290 V HN 0.778 nan 8.190 nan 0.000 0.443 291 F N 5.324 125.391 119.950 0.196 0.000 2.406 291 F HA 0.369 4.896 4.527 0.000 0.000 0.358 291 F C 0.436 176.140 175.800 -0.160 0.000 1.161 291 F CA -1.854 56.173 58.000 0.046 0.000 1.185 291 F CB 0.188 39.233 39.000 0.076 0.000 1.421 291 F HN 0.607 nan 8.300 nan 0.000 0.576 292 D N 4.141 124.541 120.400 -0.000 0.000 2.435 292 D HA -0.026 4.614 4.640 0.000 0.000 0.230 292 D C -0.069 175.906 176.300 -0.541 0.000 1.215 292 D CA 0.088 53.772 54.000 -0.527 0.000 0.947 292 D CB -0.311 40.429 40.800 -0.100 0.000 1.048 292 D HN 0.257 nan 8.370 nan 0.000 0.512 293 N N 2.867 120.993 118.700 -0.957 0.000 3.178 293 N HA 0.198 4.938 4.740 0.000 0.000 0.300 293 N C 0.739 175.953 175.510 -0.492 0.000 1.242 293 N CA 0.454 52.995 53.050 -0.848 0.000 1.192 293 N CB -0.465 37.325 38.487 -1.161 0.000 1.463 293 N HN 0.617 nan 8.380 nan 0.000 0.539 294 G N 0.784 109.391 108.800 -0.321 0.000 2.295 294 G HA2 -0.209 3.751 3.960 0.000 0.000 0.287 294 G HA3 -0.209 3.751 3.960 0.000 0.000 0.287 294 G C 0.966 175.741 174.900 -0.208 0.000 1.055 294 G CA 0.513 45.491 45.100 -0.203 0.000 0.922 294 G HN 1.085 nan 8.290 nan 0.000 0.503 295 G N -2.335 106.298 108.800 -0.278 0.000 2.195 295 G HA2 -0.053 3.907 3.960 0.000 0.000 0.246 295 G HA3 -0.053 3.907 3.960 0.000 0.000 0.246 295 G C 0.460 175.238 174.900 -0.204 0.000 0.984 295 G CA 0.682 45.688 45.100 -0.157 0.000 0.633 295 G HN 1.751 nan 8.290 nan 0.000 0.525 296 S N 0.114 115.562 115.700 -0.420 0.000 2.489 296 S HA 0.770 5.240 4.470 0.000 0.000 0.291 296 S C -0.823 173.385 174.600 -0.653 0.000 1.151 296 S CA -0.337 57.665 58.200 -0.331 0.000 1.082 296 S CB 0.930 63.970 63.200 -0.267 0.000 1.019 296 S HN 0.306 nan 8.310 nan 0.000 0.492 297 F N 2.915 122.762 119.950 -0.170 0.000 2.445 297 F HA 0.441 4.968 4.527 -0.000 0.000 0.348 297 F C 0.469 176.209 175.800 -0.100 0.000 1.125 297 F CA -0.854 57.054 58.000 -0.153 0.000 0.983 297 F CB 1.170 40.081 39.000 -0.147 0.000 1.198 297 F HN 0.390 nan 8.300 nan 0.000 0.436 298 N N 1.420 120.119 118.700 -0.001 0.000 2.430 298 N HA 0.514 5.254 4.740 0.000 0.000 0.298 298 N C -0.487 175.092 175.510 0.113 0.000 1.130 298 N CA -0.706 52.364 53.050 0.034 0.000 0.894 298 N CB 2.197 40.669 38.487 -0.024 0.000 1.209 298 N HN 0.563 nan 8.380 nan 0.000 0.503 299 A N 0.521 123.404 122.820 0.105 0.000 3.037 299 A HA 0.469 4.789 4.320 0.000 0.000 0.272 299 A C 1.330 179.023 177.584 0.183 0.000 1.723 299 A CA 0.280 52.397 52.037 0.133 0.000 1.413 299 A CB -1.393 17.664 19.000 0.096 0.000 1.112 299 A HN 0.906 nan 8.150 nan 0.000 0.606 300 G N 1.126 110.099 108.800 0.287 0.000 2.257 300 G HA2 -0.418 3.542 3.960 0.000 0.000 0.267 300 G HA3 -0.418 3.542 3.960 0.000 0.000 0.267 300 G C 1.280 176.267 174.900 0.145 0.000 0.984 300 G CA 1.607 46.868 45.100 0.269 0.000 0.626 300 G HN 1.497 nan 8.290 nan 0.000 0.540 301 T N -0.730 113.890 114.554 0.110 0.000 3.007 301 T HA 0.058 4.408 4.350 0.000 0.000 0.270 301 T C 1.507 176.238 174.700 0.052 0.000 1.107 301 T CA 1.799 63.939 62.100 0.067 0.000 1.118 301 T CB -0.198 68.697 68.868 0.046 0.000 0.889 301 T HN 0.606 nan 8.240 nan 0.000 0.506 302 D N 0.409 120.851 120.400 0.070 0.000 2.368 302 D HA 0.228 4.868 4.640 0.000 0.000 0.218 302 D C 0.217 176.602 176.300 0.140 0.000 1.112 302 D CA -0.468 53.581 54.000 0.081 0.000 0.834 302 D CB -0.274 40.536 40.800 0.017 0.000 0.953 302 D HN 0.471 nan 8.370 nan 0.000 0.505 303 I N 0.421 121.029 120.570 0.065 0.000 2.545 303 I HA 0.222 4.392 4.170 0.000 0.000 0.292 303 I C 0.642 176.710 176.117 -0.082 0.000 1.040 303 I CA -0.882 60.384 61.300 -0.057 0.000 1.068 303 I CB 2.127 40.028 38.000 -0.165 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.676 122.279 118.700 -0.161 0.000 2.197 304 N HA 0.014 4.754 4.740 0.000 0.000 0.184 304 N C -0.595 174.920 175.510 0.009 0.000 1.030 304 N CA 1.366 54.365 53.050 -0.085 0.000 0.851 304 N CB 0.290 38.685 38.487 -0.155 0.000 1.003 304 N HN 0.632 nan 8.380 nan 0.000 0.430 305 Y N -1.932 118.287 120.300 -0.135 0.000 2.741 305 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 305 Y C -1.786 173.932 175.900 -0.303 0.000 1.226 305 Y CA -1.429 56.573 58.100 -0.164 0.000 1.072 305 Y CB 0.474 38.881 38.460 -0.089 0.000 1.331 305 Y HN -0.277 nan 8.280 nan 0.000 0.453 306 L N 1.702 122.841 121.223 -0.141 0.000 2.333 306 L HA 0.928 5.268 4.340 0.000 0.000 0.263 306 L C -0.114 176.614 176.870 -0.237 0.000 1.014 306 L CA -0.553 53.959 54.840 -0.547 0.000 0.820 306 L CB 2.212 43.434 42.059 -1.394 0.000 1.352 306 L HN 0.896 nan 8.230 nan 0.000 0.421 307 S N -0.184 115.292 115.700 -0.374 0.000 2.636 307 S HA 0.537 5.007 4.470 0.000 0.000 0.266 307 S C -2.073 172.419 174.600 -0.180 0.000 1.147 307 S CA -0.642 57.536 58.200 -0.037 0.000 0.815 307 S CB 1.536 64.753 63.200 0.029 0.000 1.119 307 S HN 0.574 nan 8.310 nan 0.000 0.470 308 Q N 1.307 121.116 119.800 0.015 0.000 2.325 308 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 308 Q C -0.793 175.231 176.000 0.041 0.000 1.020 308 Q CA -0.535 55.301 55.803 0.055 0.000 0.785 308 Q CB 2.185 31.002 28.738 0.132 0.000 1.259 308 Q HN 0.547 nan 8.270 nan 0.000 0.452 309 R N 0.932 121.464 120.500 0.053 0.000 2.854 309 R HA 0.664 5.004 4.340 0.000 0.000 0.271 309 R C -0.487 175.847 176.300 0.057 0.000 0.996 309 R CA -0.050 56.077 56.100 0.045 0.000 0.961 309 R CB 1.603 31.921 30.300 0.030 0.000 1.182 309 R HN 0.780 nan 8.270 nan 0.000 0.479 310 T N -1.273 113.321 114.554 0.066 0.000 2.550 310 T HA 0.638 4.988 4.350 0.000 0.000 0.256 310 T C -0.470 174.267 174.700 0.063 0.000 0.866 310 T CA -0.419 61.723 62.100 0.069 0.000 1.163 310 T CB 1.106 70.033 68.868 0.099 0.000 1.460 310 T HN 0.507 nan 8.240 nan 0.000 0.498 311 A N 0.730 123.592 122.820 0.069 0.000 3.214 311 A HA 0.729 5.049 4.320 0.000 0.000 0.304 311 A C 0.102 177.708 177.584 0.036 0.000 0.969 311 A CA -0.523 51.539 52.037 0.042 0.000 0.986 311 A CB -1.044 17.969 19.000 0.021 0.000 1.073 311 A HN 0.640 nan 8.150 nan 0.000 0.487 312 N N -1.606 117.120 118.700 0.043 0.000 2.511 312 N HA -0.008 4.732 4.740 0.000 0.000 0.312 312 N C 0.615 176.055 175.510 -0.117 0.000 0.637 312 N CA 0.340 53.349 53.050 -0.069 0.000 0.827 312 N CB -0.403 38.004 38.487 -0.133 0.000 2.277 312 N HN 0.251 nan 8.380 nan 0.000 1.416 313 F N 1.584 121.527 119.950 -0.011 0.000 2.325 313 F HA 0.232 4.759 4.527 0.000 0.000 0.299 313 F C 1.586 177.377 175.800 -0.015 0.000 1.090 313 F CA 1.364 59.356 58.000 -0.013 0.000 1.392 313 F CB -0.012 38.980 39.000 -0.012 0.000 1.053 313 F HN 0.147 nan 8.300 nan 0.000 0.521 314 S N -0.554 115.234 115.700 0.147 0.000 3.935 314 S HA -0.207 4.263 4.470 0.000 0.000 0.633 314 S C -1.082 173.575 174.600 0.095 0.000 1.915 314 S CA -0.021 58.234 58.200 0.093 0.000 2.493 314 S CB -1.562 61.682 63.200 0.074 0.000 0.317 314 S HN 0.265 nan 8.310 nan 0.000 1.407 315 D N 1.372 121.802 120.400 0.050 0.000 2.302 315 D HA 0.510 5.150 4.640 0.000 0.000 0.248 315 D C 1.244 177.548 176.300 0.006 0.000 1.094 315 D CA 0.415 54.428 54.000 0.023 0.000 0.897 315 D CB 1.216 42.008 40.800 -0.014 0.000 1.200 315 D HN 0.682 nan 8.370 nan 0.000 0.429 316 T N -1.214 113.327 114.554 -0.021 0.000 3.044 316 T HA 0.045 4.395 4.350 0.000 0.000 0.250 316 T C 0.691 175.358 174.700 -0.056 0.000 1.081 316 T CA -0.363 61.688 62.100 -0.081 0.000 1.040 316 T CB -0.057 68.737 68.868 -0.125 0.000 0.962 316 T HN 0.596 nan 8.240 nan 0.000 0.506 317 R N 0.285 120.780 120.500 -0.008 0.000 2.747 317 R HA 0.304 4.644 4.340 0.000 0.000 0.200 317 R C -0.949 175.415 176.300 0.107 0.000 1.438 317 R CA -0.653 55.459 56.100 0.019 0.000 1.334 317 R CB -0.333 29.951 30.300 -0.026 0.000 1.523 317 R HN 0.084 nan 8.270 nan 0.000 0.741 318 K N 3.010 123.431 120.400 0.035 0.000 2.310 318 K HA 0.323 4.643 4.320 0.000 0.000 0.290 318 K C -0.966 175.654 176.600 0.034 0.000 1.077 318 K CA -0.175 56.110 56.287 -0.002 0.000 0.922 318 K CB 0.521 32.911 32.500 -0.182 0.000 1.057 318 K HN 0.453 nan 8.250 nan 0.000 0.479 319 L N 3.322 124.652 121.223 0.179 0.000 2.371 319 L HA 0.340 4.680 4.340 0.000 0.000 0.262 319 L C -0.424 176.579 176.870 0.220 0.000 1.006 319 L CA -1.367 53.597 54.840 0.207 0.000 0.818 319 L CB 2.050 44.304 42.059 0.325 0.000 1.354 319 L HN 0.745 nan 8.230 nan 0.000 0.415 320 D N 0.510 121.012 120.400 0.170 0.000 2.368 320 D HA 0.136 4.776 4.640 0.000 0.000 0.240 320 D C -2.112 174.300 176.300 0.186 0.000 1.169 320 D CA -1.154 52.940 54.000 0.157 0.000 0.906 320 D CB 0.620 41.492 40.800 0.120 0.000 1.187 320 D HN 0.194 nan 8.370 nan 0.000 0.435 321 P HA -0.199 nan 4.420 nan 0.000 0.216 321 P C 1.002 178.472 177.300 0.284 0.000 1.153 321 P CA 1.531 64.734 63.100 0.172 0.000 0.858 321 P CB 0.110 31.880 31.700 0.117 0.000 0.789 322 K N -1.203 119.325 120.400 0.213 0.000 2.097 322 K HA -0.053 4.267 4.320 0.000 0.000 0.205 322 K C 1.950 178.673 176.600 0.205 0.000 1.050 322 K CA 1.595 58.001 56.287 0.198 0.000 0.938 322 K CB -0.698 31.884 32.500 0.137 0.000 0.718 322 K HN 0.157 nan 8.250 nan 0.000 0.442 323 T N 0.515 115.188 114.554 0.197 0.000 2.904 323 T HA -0.148 4.202 4.350 0.000 0.000 0.267 323 T C 1.177 176.008 174.700 0.218 0.000 1.059 323 T CA 0.643 62.843 62.100 0.168 0.000 1.137 323 T CB -0.131 68.816 68.868 0.132 0.000 0.879 323 T HN 0.430 nan 8.240 nan 0.000 0.467 324 W N 2.150 123.517 121.300 0.113 0.000 2.381 324 W HA -0.059 4.601 4.660 0.000 0.000 0.301 324 W C 2.441 179.076 176.519 0.193 0.000 1.205 324 W CA 1.211 58.642 57.345 0.145 0.000 1.285 324 W CB -0.559 28.996 29.460 0.157 0.000 1.133 324 W HN 0.288 nan 8.180 nan 0.000 0.521 325 A N 0.882 123.993 122.820 0.485 0.000 1.972 325 A HA -0.056 4.264 4.320 0.000 0.000 0.219 325 A C 2.178 179.880 177.584 0.197 0.000 1.169 325 A CA 2.455 54.711 52.037 0.365 0.000 0.635 325 A CB -1.192 17.998 19.000 0.316 0.000 0.810 325 A HN 0.285 nan 8.150 nan 0.000 0.446 326 A N -0.729 122.180 122.820 0.148 0.000 1.902 326 A HA -0.196 4.124 4.320 0.000 0.000 0.217 326 A C 2.095 179.708 177.584 0.047 0.000 1.181 326 A CA 1.693 53.781 52.037 0.084 0.000 0.623 326 A CB -0.464 18.578 19.000 0.069 0.000 0.818 326 A HN 0.509 nan 8.150 nan 0.000 0.443 327 Q N -0.443 119.362 119.800 0.008 0.000 2.124 327 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 327 Q C 2.116 178.128 176.000 0.020 0.000 0.977 327 Q CA 2.012 57.789 55.803 -0.044 0.000 0.850 327 Q CB -1.326 27.299 28.738 -0.188 0.000 0.901 327 Q HN 0.637 nan 8.270 nan 0.000 0.429 328 T N 1.243 115.847 114.554 0.084 0.000 2.821 328 T HA -0.074 4.276 4.350 0.000 0.000 0.267 328 T C 1.818 176.578 174.700 0.101 0.000 1.046 328 T CA 0.821 63.044 62.100 0.205 0.000 1.139 328 T CB -0.062 69.023 68.868 0.363 0.000 0.871 328 T HN 0.268 nan 8.240 nan 0.000 0.454 329 R N 0.724 121.262 120.500 0.064 0.000 2.159 329 R HA 0.016 4.356 4.340 0.000 0.000 0.237 329 R C 2.446 178.747 176.300 0.002 0.000 1.131 329 R CA 0.792 56.900 56.100 0.014 0.000 0.982 329 R CB -0.083 30.230 30.300 0.022 0.000 0.868 329 R HN 0.242 nan 8.270 nan 0.000 0.453 330 R N 0.151 120.663 120.500 0.019 0.000 2.235 330 R HA 0.016 4.356 4.340 0.000 0.000 0.213 330 R C 1.850 178.161 176.300 0.018 0.000 1.059 330 R CA 0.697 56.804 56.100 0.012 0.000 0.997 330 R CB 0.031 30.339 30.300 0.013 0.000 0.884 330 R HN 0.169 nan 8.270 nan 0.000 0.462 331 R N 0.453 120.976 120.500 0.039 0.000 2.146 331 R HA 0.152 4.492 4.340 0.000 0.000 0.206 331 R C 2.030 178.311 176.300 -0.032 0.000 1.049 331 R CA 0.772 56.903 56.100 0.051 0.000 1.029 331 R CB 0.029 30.439 30.300 0.183 0.000 0.949 331 R HN 0.314 nan 8.270 nan 0.000 0.471 332 I N -3.941 116.570 120.570 -0.098 0.000 4.050 332 I HA 0.479 4.649 4.170 0.000 0.000 0.327 332 I C 0.485 176.505 176.117 -0.161 0.000 1.473 332 I CA 0.098 61.285 61.300 -0.188 0.000 1.124 332 I CB 0.889 38.644 38.000 -0.409 0.000 1.129 332 I HN -0.037 nan 8.210 nan 0.000 0.428 333 A N 0.256 123.016 122.820 -0.101 0.000 2.861 333 A HA -0.216 4.104 4.320 0.000 0.000 0.261 333 A C 0.644 178.177 177.584 -0.086 0.000 1.351 333 A CA 1.687 53.677 52.037 -0.078 0.000 0.904 333 A CB -2.305 16.652 19.000 -0.072 0.000 1.076 333 A HN 0.815 nan 8.150 nan 0.000 0.729 334 T N -1.869 112.616 114.554 -0.116 0.000 2.654 334 T HA 0.494 4.843 4.350 0.000 0.000 0.303 334 T C -2.140 172.479 174.700 -0.135 0.000 1.656 334 T CA 0.133 62.168 62.100 -0.108 0.000 0.971 334 T CB 0.930 69.725 68.868 -0.121 0.000 1.811 334 T HN 0.283 nan 8.240 nan 0.000 0.483 335 D N 0.608 120.948 120.400 -0.100 0.000 2.181 335 D HA 0.517 5.157 4.640 0.000 0.000 0.248 335 D C -0.253 175.962 176.300 -0.142 0.000 1.020 335 D CA -0.112 53.852 54.000 -0.060 0.000 0.891 335 D CB 0.813 41.626 40.800 0.021 0.000 1.187 335 D HN 0.330 nan 8.370 nan 0.000 0.443 336 F N 0.632 120.513 119.950 -0.115 0.000 2.399 336 F HA 0.219 4.746 4.527 0.000 0.000 0.313 336 F C -1.331 174.360 175.800 -0.181 0.000 1.202 336 F CA -1.261 56.594 58.000 -0.243 0.000 1.192 336 F CB 0.036 38.787 39.000 -0.414 0.000 1.256 336 F HN 0.079 nan 8.300 nan 0.000 0.558 337 P HA -0.005 nan 4.420 nan 0.000 0.270 337 P C -1.198 176.127 177.300 0.041 0.000 1.227 337 P CA -0.266 62.889 63.100 0.093 0.000 0.788 337 P CB 0.326 32.175 31.700 0.249 0.000 0.926 338 K N 1.099 121.533 120.400 0.057 0.000 2.530 338 K HA 0.144 4.464 4.320 0.000 0.000 0.280 338 K C 1.284 177.941 176.600 0.094 0.000 1.004 338 K CA 1.234 57.555 56.287 0.058 0.000 1.071 338 K CB -0.730 31.825 32.500 0.092 0.000 0.876 338 K HN 0.857 nan 8.250 nan 0.000 0.487 339 G N 1.176 109.981 108.800 0.008 0.000 2.179 339 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 339 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 339 G C 0.019 174.863 174.900 -0.094 0.000 0.977 339 G CA 0.040 45.208 45.100 0.114 0.000 0.641 339 G HN 0.428 nan 8.290 nan 0.000 0.533 340 V N 1.042 120.733 119.914 -0.372 0.000 2.370 340 V HA 0.644 4.764 4.120 0.000 0.000 0.279 340 V C -0.300 175.421 176.094 -0.622 0.000 1.029 340 V CA -0.767 61.319 62.300 -0.358 0.000 0.870 340 V CB 0.820 32.412 31.823 -0.385 0.000 0.984 340 V HN 0.253 nan 8.190 nan 0.000 0.451 341 Y N 4.265 124.608 120.300 0.071 0.000 2.364 341 Y HA 0.603 5.153 4.550 0.000 0.000 0.340 341 Y C -0.485 175.598 175.900 0.306 0.000 0.975 341 Y CA -0.773 57.472 58.100 0.241 0.000 1.089 341 Y CB 1.742 40.286 38.460 0.141 0.000 1.192 341 Y HN 0.638 nan 8.280 nan 0.000 0.454 342 Y N 2.436 123.024 120.300 0.479 0.000 2.468 342 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 342 Y C -1.125 175.056 175.900 0.469 0.000 1.021 342 Y CA -1.803 56.479 58.100 0.304 0.000 1.079 342 Y CB 1.701 40.257 38.460 0.160 0.000 1.226 342 Y HN 0.798 nan 8.280 nan 0.000 0.460 343 C N 6.544 125.555 119.300 -0.480 0.000 2.505 343 C HA 0.365 4.825 4.460 0.000 0.000 0.342 343 C C -1.390 173.184 174.990 -0.694 0.000 1.121 343 C CA -0.701 58.092 59.018 -0.375 0.000 1.306 343 C CB -0.026 27.882 27.740 0.280 0.000 1.897 343 C HN 0.887 nan 8.230 nan 0.000 0.446 344 D N 3.974 124.052 120.400 -0.537 0.000 2.274 344 D HA 0.323 4.963 4.640 0.000 0.000 0.239 344 D C 0.038 176.287 176.300 -0.084 0.000 1.104 344 D CA 0.238 54.099 54.000 -0.231 0.000 0.840 344 D CB 0.791 41.595 40.800 0.005 0.000 1.100 344 D HN 0.709 nan 8.370 nan 0.000 0.477 345 N N 3.439 122.131 118.700 -0.012 0.000 2.451 345 N HA 0.101 4.841 4.740 0.000 0.000 0.271 345 N C 1.087 176.612 175.510 0.024 0.000 1.410 345 N CA -0.160 52.893 53.050 0.004 0.000 0.884 345 N CB 0.709 39.207 38.487 0.018 0.000 1.332 345 N HN 0.358 nan 8.380 nan 0.000 0.498 346 R N 0.485 121.010 120.500 0.042 0.000 2.081 346 R HA -0.045 4.295 4.340 0.000 0.000 0.235 346 R C 0.774 177.081 176.300 0.012 0.000 1.131 346 R CA 1.154 57.277 56.100 0.039 0.000 0.960 346 R CB 0.096 30.456 30.300 0.101 0.000 0.856 346 R HN 0.117 nan 8.270 nan 0.000 0.436 347 D N 0.384 120.793 120.400 0.015 0.000 2.224 347 D HA -0.041 4.599 4.640 0.000 0.000 0.205 347 D C 0.184 176.482 176.300 -0.002 0.000 0.965 347 D CA 1.251 55.254 54.000 0.005 0.000 0.852 347 D CB 0.240 41.043 40.800 0.004 0.000 0.947 347 D HN 0.117 nan 8.370 nan 0.000 0.494 348 K N 0.821 121.219 120.400 -0.003 0.000 2.752 348 K HA 0.286 4.606 4.320 0.000 0.000 0.199 348 K C -2.755 173.850 176.600 0.008 0.000 1.069 348 K CA -1.428 54.858 56.287 -0.001 0.000 1.033 348 K CB 2.477 34.969 32.500 -0.013 0.000 1.229 348 K HN -0.127 nan 8.250 nan 0.000 0.572 349 P HA -0.029 nan 4.420 nan 0.000 0.266 349 P C -0.094 177.253 177.300 0.079 0.000 1.195 349 P CA -0.192 62.938 63.100 0.050 0.000 0.768 349 P CB 0.460 32.187 31.700 0.044 0.000 0.838 350 I N 3.748 124.355 120.570 0.062 0.000 2.587 350 I HA -0.018 4.152 4.170 0.000 0.000 0.284 350 I C -0.046 176.197 176.117 0.211 0.000 1.134 350 I CA 0.414 61.700 61.300 -0.024 0.000 1.410 350 I CB -1.164 36.575 38.000 -0.434 0.000 1.392 350 I HN 0.419 nan 8.210 nan 0.000 0.545 351 Y N 6.028 126.335 120.300 0.011 0.000 2.317 351 Y HA 0.154 4.704 4.550 -0.000 0.000 0.329 351 Y C 1.139 177.052 175.900 0.021 0.000 1.101 351 Y CA -0.964 57.169 58.100 0.055 0.000 1.228 351 Y CB 1.358 39.852 38.460 0.057 0.000 1.123 351 Y HN 0.701 nan 8.280 nan 0.000 0.457 352 T N 0.905 115.337 114.554 -0.203 0.000 2.951 352 T HA -0.105 4.245 4.350 0.000 0.000 0.268 352 T C 1.724 176.245 174.700 -0.298 0.000 1.073 352 T CA 1.221 63.195 62.100 -0.209 0.000 1.134 352 T CB -0.153 68.619 68.868 -0.159 0.000 0.884 352 T HN 0.547 nan 8.240 nan 0.000 0.479 353 L N 0.162 121.137 121.223 -0.413 0.000 3.513 353 L HA -0.285 4.055 4.340 0.000 0.000 0.286 353 L C 0.862 177.626 176.870 -0.176 0.000 1.021 353 L CA 1.817 56.443 54.840 -0.357 0.000 0.829 353 L CB -1.686 40.232 42.059 -0.236 0.000 1.000 353 L HN 0.576 nan 8.230 nan 0.000 0.601 354 Q N -2.054 117.673 119.800 -0.122 0.000 2.312 354 Q HA 0.324 4.664 4.340 0.000 0.000 0.263 354 Q C -0.647 175.336 176.000 -0.028 0.000 0.995 354 Q CA -0.974 54.801 55.803 -0.046 0.000 0.853 354 Q CB 1.372 30.097 28.738 -0.023 0.000 1.300 354 Q HN 0.137 nan 8.270 nan 0.000 0.448 355 Y N 1.098 121.348 120.300 -0.082 0.000 2.745 355 Y HA 0.067 4.617 4.550 -0.000 0.000 0.335 355 Y C 1.276 177.145 175.900 -0.052 0.000 1.212 355 Y CA 2.075 60.130 58.100 -0.074 0.000 1.535 355 Y CB 0.049 38.460 38.460 -0.082 0.000 1.220 355 Y HN 0.975 nan 8.280 nan 0.000 0.531 356 G N 4.002 112.621 108.800 -0.301 0.000 2.157 356 G HA2 -0.372 3.588 3.960 0.000 0.000 0.248 356 G HA3 -0.372 3.588 3.960 0.000 0.000 0.248 356 G C 0.948 175.822 174.900 -0.044 0.000 0.979 356 G CA 0.377 45.401 45.100 -0.125 0.000 0.650 356 G HN 0.658 nan 8.290 nan 0.000 0.529 357 N N -0.413 118.257 118.700 -0.050 0.000 2.272 357 N HA 0.045 4.785 4.740 0.000 0.000 0.185 357 N C 0.856 176.362 175.510 -0.006 0.000 1.014 357 N CA 1.620 54.656 53.050 -0.024 0.000 0.870 357 N CB 0.090 38.556 38.487 -0.036 0.000 0.975 357 N HN 0.527 nan 8.380 nan 0.000 0.433 358 V N -0.940 118.971 119.914 -0.005 0.000 2.735 358 V HA 0.796 4.916 4.120 0.000 0.000 0.310 358 V C 0.388 176.595 176.094 0.188 0.000 1.061 358 V CA -0.932 61.399 62.300 0.052 0.000 0.913 358 V CB 1.828 33.629 31.823 -0.038 0.000 1.005 358 V HN 0.144 nan 8.190 nan 0.000 0.428 359 G N 1.633 110.555 108.800 0.203 0.000 2.619 359 G HA2 0.670 4.630 3.960 0.000 0.000 0.296 359 G HA3 0.670 4.630 3.960 0.000 0.000 0.296 359 G C -1.926 173.124 174.900 0.251 0.000 1.334 359 G CA -0.635 44.571 45.100 0.177 0.000 0.934 359 G HN 0.486 nan 8.290 nan 0.000 0.476 360 F N 1.852 121.802 119.950 -0.000 0.000 2.410 360 F HA 0.635 5.162 4.527 -0.000 0.000 0.349 360 F C -0.216 175.561 175.800 -0.039 0.000 1.117 360 F CA -0.505 57.521 58.000 0.044 0.000 1.104 360 F CB 1.640 40.604 39.000 -0.060 0.000 1.122 360 F HN 0.271 nan 8.300 nan 0.000 0.483 361 V N 6.548 126.155 119.914 -0.512 0.000 2.513 361 V HA 0.587 4.707 4.120 0.000 0.000 0.299 361 V C -0.810 175.033 176.094 -0.417 0.000 1.035 361 V CA -0.871 61.243 62.300 -0.310 0.000 0.889 361 V CB 1.611 33.342 31.823 -0.153 0.000 0.988 361 V HN 0.561 nan 8.190 nan 0.000 0.440 362 V N 3.933 123.711 119.914 -0.226 0.000 2.482 362 V HA 0.437 4.557 4.120 0.000 0.000 0.295 362 V C -0.382 175.498 176.094 -0.357 0.000 1.026 362 V CA -0.632 61.468 62.300 -0.333 0.000 0.856 362 V CB 1.938 33.593 31.823 -0.281 0.000 1.001 362 V HN 0.896 nan 8.190 nan 0.000 0.424 363 N N 7.084 125.428 118.700 -0.594 0.000 2.546 363 N HA 0.371 5.111 4.740 0.000 0.000 0.238 363 N C -2.728 172.490 175.510 -0.487 0.000 0.984 363 N CA -1.616 51.068 53.050 -0.609 0.000 0.935 363 N CB 2.499 40.308 38.487 -1.131 0.000 1.122 363 N HN 0.333 nan 8.380 nan 0.000 0.510 364 P HA 0.144 nan 4.420 nan 0.000 0.279 364 P C 0.197 177.426 177.300 -0.119 0.000 1.239 364 P CA -0.197 62.766 63.100 -0.228 0.000 0.789 364 P CB 2.087 33.645 31.700 -0.236 0.000 0.933 365 K N 1.615 121.990 120.400 -0.042 0.000 2.128 365 K HA 0.045 4.365 4.320 0.000 0.000 0.202 365 K C 0.513 177.113 176.600 -0.001 0.000 1.050 365 K CA 1.031 57.304 56.287 -0.023 0.000 0.966 365 K CB 0.160 32.658 32.500 -0.005 0.000 0.759 365 K HN 0.646 nan 8.250 nan 0.000 0.454 366 T N -1.417 113.157 114.554 0.033 0.000 2.886 366 T HA 0.517 4.867 4.350 0.000 0.000 0.292 366 T C -0.861 173.870 174.700 0.052 0.000 1.012 366 T CA -0.926 61.184 62.100 0.017 0.000 0.982 366 T CB 2.019 70.879 68.868 -0.012 0.000 1.018 366 T HN -0.180 nan 8.240 nan 0.000 0.451 367 V N 4.160 124.086 119.914 0.020 0.000 2.443 367 V HA 0.467 4.587 4.120 0.000 0.000 0.293 367 V C -0.320 175.755 176.094 -0.033 0.000 1.021 367 V CA -1.029 61.289 62.300 0.031 0.000 0.848 367 V CB 1.317 33.149 31.823 0.015 0.000 0.998 367 V HN 0.900 nan 8.190 nan 0.000 0.424 368 N N 2.559 121.212 118.700 -0.080 0.000 2.413 368 N HA 0.305 5.045 4.740 0.000 0.000 0.266 368 N C -0.021 175.445 175.510 -0.072 0.000 1.238 368 N CA -0.653 52.341 53.050 -0.092 0.000 0.972 368 N CB 0.518 38.919 38.487 -0.143 0.000 1.210 368 N HN 0.541 nan 8.380 nan 0.000 0.547 369 Q N 1.222 120.984 119.800 -0.063 0.000 2.337 369 Q HA 0.066 4.406 4.340 0.000 0.000 0.270 369 Q C -0.093 175.875 176.000 -0.053 0.000 1.002 369 Q CA 0.368 56.143 55.803 -0.047 0.000 0.888 369 Q CB 0.095 28.811 28.738 -0.037 0.000 1.222 369 Q HN 0.471 nan 8.270 nan 0.000 0.400 370 N N -1.136 117.542 118.700 -0.038 0.000 2.776 370 N HA -0.178 4.562 4.740 0.000 0.000 0.249 370 N C -0.727 174.757 175.510 -0.044 0.000 1.111 370 N CA 0.991 54.022 53.050 -0.031 0.000 0.711 370 N CB -1.290 37.181 38.487 -0.026 0.000 1.065 370 N HN 0.676 nan 8.380 nan 0.000 0.556 371 A N 0.775 123.568 122.820 -0.045 0.000 2.351 371 A HA 0.702 5.022 4.320 0.000 0.000 0.257 371 A C 0.869 178.449 177.584 -0.006 0.000 1.087 371 A CA 0.180 52.205 52.037 -0.020 0.000 0.798 371 A CB 0.675 19.702 19.000 0.045 0.000 1.033 371 A HN 0.478 nan 8.150 nan 0.000 0.488 372 R N 0.539 121.070 120.500 0.052 0.000 2.709 372 R HA 0.575 4.915 4.340 0.000 0.000 0.270 372 R C -2.144 174.219 176.300 0.105 0.000 1.038 372 R CA -0.926 55.188 56.100 0.024 0.000 0.872 372 R CB 0.783 31.118 30.300 0.059 0.000 1.259 372 R HN 0.452 nan 8.270 nan 0.000 0.473 373 L N 2.529 123.802 121.223 0.082 0.000 2.296 373 L HA 0.485 4.825 4.340 0.000 0.000 0.286 373 L C -0.677 176.295 176.870 0.171 0.000 1.023 373 L CA -1.044 53.878 54.840 0.137 0.000 0.812 373 L CB 1.644 43.787 42.059 0.139 0.000 1.223 373 L HN 0.447 nan 8.230 nan 0.000 0.421 374 L N 4.772 126.123 121.223 0.213 0.000 2.262 374 L HA 0.421 4.761 4.340 0.000 0.000 0.288 374 L C -0.097 176.877 176.870 0.173 0.000 1.035 374 L CA -0.285 54.714 54.840 0.263 0.000 0.820 374 L CB 1.124 43.460 42.059 0.461 0.000 1.204 374 L HN 0.488 nan 8.230 nan 0.000 0.424 375 M N 2.408 122.009 119.600 0.003 0.000 2.367 375 M HA 0.548 5.028 4.480 0.000 0.000 0.339 375 M C 0.379 176.389 176.300 -0.484 0.000 1.177 375 M CA -0.380 54.739 55.300 -0.301 0.000 1.068 375 M CB 1.447 33.824 32.600 -0.372 0.000 1.602 375 M HN 0.564 nan 8.290 nan 0.000 0.457 376 G N 2.452 110.774 108.800 -0.795 0.000 2.687 376 G HA2 0.695 4.655 3.960 0.000 0.000 0.301 376 G HA3 0.695 4.655 3.960 0.000 0.000 0.301 376 G C -2.034 172.396 174.900 -0.783 0.000 1.416 376 G CA -0.285 44.135 45.100 -1.134 0.000 1.005 376 G HN 0.581 nan 8.290 nan 0.000 0.509 377 Y N 0.193 120.495 120.300 0.003 0.000 2.499 377 Y HA 0.568 5.119 4.550 0.000 0.000 0.347 377 Y C 0.283 176.416 175.900 0.388 0.000 0.987 377 Y CA -0.909 57.398 58.100 0.346 0.000 1.044 377 Y CB 2.741 41.528 38.460 0.545 0.000 1.245 377 Y HN 0.420 nan 8.280 nan 0.000 0.461 378 E N 2.370 122.877 120.200 0.513 0.000 2.176 378 E HA 0.418 4.768 4.350 0.000 0.000 0.267 378 E C -1.726 175.016 176.600 0.236 0.000 0.893 378 E CA -0.757 55.785 56.400 0.236 0.000 0.761 378 E CB 1.689 31.560 29.700 0.286 0.000 1.133 378 E HN 0.560 nan 8.360 nan 0.000 0.409 379 Y N 0.856 121.141 120.300 -0.026 0.000 2.670 379 Y HA 0.588 5.138 4.550 0.000 0.000 0.334 379 Y C -1.703 174.132 175.900 -0.109 0.000 1.185 379 Y CA -1.447 56.544 58.100 -0.181 0.000 1.053 379 Y CB 1.019 39.220 38.460 -0.430 0.000 1.298 379 Y HN 0.306 nan 8.280 nan 0.000 0.459 380 F N 0.653 120.700 119.950 0.162 0.000 2.522 380 F HA 0.715 5.242 4.527 0.000 0.000 0.324 380 F C 0.117 175.969 175.800 0.086 0.000 1.077 380 F CA -0.943 57.101 58.000 0.074 0.000 0.944 380 F CB 2.562 41.557 39.000 -0.009 0.000 1.175 380 F HN 0.722 nan 8.300 nan 0.000 0.468 381 T N 1.129 115.828 114.554 0.242 0.000 2.957 381 T HA 0.277 4.627 4.350 0.000 0.000 0.336 381 T C -1.060 173.690 174.700 0.083 0.000 1.462 381 T CA -0.779 61.411 62.100 0.151 0.000 1.073 381 T CB 1.211 70.126 68.868 0.077 0.000 1.319 381 T HN 0.695 nan 8.240 nan 0.000 0.485 382 S N 3.713 119.461 115.700 0.081 0.000 2.576 382 S HA 0.441 4.911 4.470 0.000 0.000 0.276 382 S C 1.264 175.891 174.600 0.045 0.000 1.339 382 S CA -0.589 57.637 58.200 0.042 0.000 1.039 382 S CB 1.147 64.373 63.200 0.044 0.000 0.902 382 S HN 0.815 nan 8.310 nan 0.000 0.516 383 R N 1.539 122.052 120.500 0.022 0.000 2.190 383 R HA 0.176 4.516 4.340 0.000 0.000 0.209 383 R C -0.105 176.219 176.300 0.040 0.000 1.100 383 R CA 1.203 57.316 56.100 0.022 0.000 0.887 383 R CB -0.633 29.680 30.300 0.021 0.000 0.767 383 R HN 0.834 nan 8.270 nan 0.000 0.466 384 T N -0.164 114.408 114.554 0.031 0.000 3.385 384 T HA 0.104 4.454 4.350 0.000 0.000 0.417 384 T C -1.760 172.960 174.700 0.033 0.000 1.688 384 T CA -0.722 61.397 62.100 0.030 0.000 1.107 384 T CB 1.594 70.482 68.868 0.032 0.000 1.591 384 T HN 0.227 nan 8.240 nan 0.000 0.468 385 E N 1.353 121.570 120.200 0.028 0.000 2.256 385 E HA 0.805 5.155 4.350 0.000 0.000 0.267 385 E C -1.075 175.542 176.600 0.028 0.000 0.892 385 E CA -0.932 55.486 56.400 0.031 0.000 0.775 385 E CB 1.956 31.673 29.700 0.027 0.000 1.207 385 E HN 0.244 nan 8.360 nan 0.000 0.420 386 L N 0.571 121.813 121.223 0.032 0.000 2.301 386 L HA 0.530 4.870 4.340 0.000 0.000 0.249 386 L C -1.004 175.886 176.870 0.033 0.000 1.069 386 L CA -0.977 53.880 54.840 0.028 0.000 0.865 386 L CB 1.807 43.882 42.059 0.027 0.000 1.467 386 L HN 0.349 nan 8.230 nan 0.000 0.419 387 V N 1.971 121.902 119.914 0.029 0.000 2.467 387 V HA 0.650 4.770 4.120 0.000 0.000 0.260 387 V C -1.518 174.588 176.094 0.021 0.000 0.963 387 V CA 0.045 62.364 62.300 0.032 0.000 0.856 387 V CB -0.039 31.803 31.823 0.031 0.000 1.087 387 V HN 0.821 nan 8.190 nan 0.000 0.467 388 N N 3.402 122.113 118.700 0.018 0.000 2.308 388 N HA 0.932 5.672 4.740 0.000 0.000 0.283 388 N C -0.911 174.591 175.510 -0.013 0.000 1.105 388 N CA 0.189 53.239 53.050 0.000 0.000 0.840 388 N CB 2.287 40.776 38.487 0.003 0.000 1.633 388 N HN 0.796 nan 8.380 nan 0.000 0.476 389 A N -0.077 122.720 122.820 -0.038 0.000 2.599 389 A HA 0.894 5.214 4.320 0.000 0.000 0.294 389 A C -0.954 176.590 177.584 -0.067 0.000 1.055 389 A CA -0.346 51.655 52.037 -0.059 0.000 0.683 389 A CB 1.351 20.285 19.000 -0.110 0.000 1.278 389 A HN 0.736 nan 8.150 nan 0.000 0.412 390 G N -0.419 108.346 108.800 -0.058 0.000 2.690 390 G HA2 0.754 4.714 3.960 0.000 0.000 0.293 390 G HA3 0.754 4.714 3.960 0.000 0.000 0.293 390 G C -1.196 173.672 174.900 -0.052 0.000 1.399 390 G CA -0.321 44.745 45.100 -0.057 0.000 0.890 390 G HN 1.047 nan 8.290 nan 0.000 0.485 391 T N 0.522 115.045 114.554 -0.050 0.000 3.105 391 T HA 0.547 4.897 4.350 0.000 0.000 0.321 391 T C -0.843 173.841 174.700 -0.027 0.000 1.135 391 T CA -0.251 61.828 62.100 -0.036 0.000 1.053 391 T CB 1.244 70.088 68.868 -0.040 0.000 1.133 391 T HN 0.498 nan 8.240 nan 0.000 0.463 392 I N 2.648 123.207 120.570 -0.018 0.000 2.582 392 I HA 0.706 4.876 4.170 0.000 0.000 0.292 392 I C 0.007 176.119 176.117 -0.008 0.000 1.066 392 I CA -0.665 60.627 61.300 -0.013 0.000 1.053 392 I CB 2.290 40.283 38.000 -0.012 0.000 1.241 392 I HN 0.808 nan 8.210 nan 0.000 0.421 393 S N 0.000 115.696 115.700 -0.006 0.000 2.498 393 S HA 0.000 4.470 4.470 0.000 0.000 0.327 393 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 393 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517