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_B 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 TT 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 0.000 174.775 176.094 -2.198 0.000 1.182 4 V CA 0.000 61.594 62.300 -1.176 0.000 1.235 4 V CB 0.000 30.472 31.823 -2.252 0.000 1.184 5 Q N 1.480 120.746 119.800 -0.890 0.000 2.299 5 Q HA 0.593 4.933 4.340 0.000 0.000 0.246 5 Q C -0.568 175.298 176.000 -0.223 0.000 0.935 5 Q CA 0.102 55.634 55.803 -0.452 0.000 0.887 5 Q CB 1.473 30.085 28.738 -0.209 0.000 1.223 5 Q HN 0.682 nan 8.270 nan 0.000 0.439 6 Q N 1.567 121.345 119.800 -0.037 0.000 2.356 6 Q HA 0.303 4.643 4.340 0.000 0.000 0.270 6 Q C -0.655 175.351 176.000 0.010 0.000 1.058 6 Q CA -0.431 55.382 55.803 0.016 0.000 0.802 6 Q CB 1.727 30.531 28.738 0.108 0.000 1.303 6 Q HN 0.450 nan 8.270 nan 0.000 0.444 7 L N -0.276 120.950 121.223 0.005 0.000 3.058 7 L HA 0.475 4.815 4.340 0.000 0.000 0.179 7 L C 0.709 177.597 176.870 0.029 0.000 1.400 7 L CA 0.719 55.573 54.840 0.023 0.000 1.241 7 L CB -0.219 41.855 42.059 0.025 0.000 1.515 7 L HN 0.700 nan 8.230 nan 0.000 0.724 8 T N -1.477 113.094 114.554 0.029 0.000 2.618 8 T HA 0.277 4.627 4.350 0.000 0.000 0.255 8 T C -2.305 172.416 174.700 0.036 0.000 0.988 8 T CA -0.103 62.007 62.100 0.017 0.000 1.221 8 T CB 0.336 69.208 68.868 0.006 0.000 1.674 8 T HN 0.019 nan 8.240 nan 0.000 0.448 9 P HA 0.301 nan 4.420 nan 0.000 0.249 9 P C 0.842 178.156 177.300 0.023 0.000 1.229 9 P CA 0.330 63.440 63.100 0.017 0.000 0.788 9 P CB -0.340 31.363 31.700 0.005 0.000 1.072 10 A N 0.592 123.430 122.820 0.030 0.000 2.070 10 A HA -0.201 4.119 4.320 0.000 0.000 0.220 10 A C 2.243 179.856 177.584 0.048 0.000 1.159 10 A CA 1.147 53.204 52.037 0.033 0.000 0.656 10 A CB -0.965 18.055 19.000 0.033 0.000 0.800 10 A HN 0.227 nan 8.150 nan 0.000 0.453 11 Q N -0.567 119.275 119.800 0.071 0.000 2.135 11 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 11 Q C 2.165 178.196 176.000 0.052 0.000 0.981 11 Q CA 1.821 57.686 55.803 0.104 0.000 0.856 11 Q CB -0.233 28.608 28.738 0.171 0.000 0.902 11 Q HN 0.810 nan 8.270 nan 0.000 0.425 12 Q N 0.044 119.859 119.800 0.024 0.000 2.083 12 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 12 Q C 2.120 178.125 176.000 0.008 0.000 0.969 12 Q CA 1.092 56.897 55.803 0.004 0.000 0.838 12 Q CB -0.161 28.574 28.738 -0.005 0.000 0.900 12 Q HN 0.368 nan 8.270 nan 0.000 0.436 13 A N 0.967 123.796 122.820 0.015 0.000 2.070 13 A HA -0.068 4.252 4.320 0.000 0.000 0.220 13 A C 2.144 179.740 177.584 0.019 0.000 1.159 13 A CA 1.500 53.546 52.037 0.015 0.000 0.656 13 A CB -0.437 18.572 19.000 0.016 0.000 0.800 13 A HN 0.382 nan 8.150 nan 0.000 0.453 14 A N -0.854 121.982 122.820 0.028 0.000 1.943 14 A HA 0.271 4.591 4.320 0.000 0.000 0.213 14 A C 1.887 179.487 177.584 0.027 0.000 1.181 14 A CA 1.027 53.084 52.037 0.033 0.000 0.653 14 A CB -0.350 18.681 19.000 0.051 0.000 0.833 14 A HN 0.353 nan 8.150 nan 0.000 0.451 15 L N -1.230 120.006 121.223 0.021 0.000 1.994 15 L HA -0.024 4.316 4.340 0.000 0.000 0.208 15 L C 1.618 178.491 176.870 0.004 0.000 1.071 15 L CA 1.897 56.743 54.840 0.010 0.000 0.745 15 L CB -0.750 41.305 42.059 -0.007 0.000 0.892 15 L HN 0.542 nan 8.230 nan 0.000 0.431 16 R N -2.509 117.992 120.500 0.001 0.000 4.113 16 R HA -0.256 4.084 4.340 0.000 0.000 0.226 16 R C -0.048 176.249 176.300 -0.004 0.000 0.242 16 R CA 0.371 56.471 56.100 0.001 0.000 0.830 16 R CB -1.431 28.872 30.300 0.005 0.000 1.047 16 R HN 0.272 nan 8.270 nan 0.000 0.537 17 N N 1.567 120.264 118.700 -0.005 0.000 2.714 17 N HA -0.191 4.549 4.740 0.000 0.000 0.253 17 N C 0.497 176.000 175.510 -0.012 0.000 1.024 17 N CA 1.535 54.581 53.050 -0.007 0.000 0.726 17 N CB -0.945 37.540 38.487 -0.004 0.000 0.908 17 N HN 0.480 nan 8.380 nan 0.000 0.542 18 Q N -0.052 119.743 119.800 -0.009 0.000 2.182 18 Q HA -0.328 4.012 4.340 0.000 0.000 0.213 18 Q C 1.557 177.551 176.000 -0.011 0.000 1.000 18 Q CA 2.250 58.047 55.803 -0.011 0.000 0.889 18 Q CB -0.162 28.572 28.738 -0.008 0.000 0.932 18 Q HN 0.700 nan 8.270 nan 0.000 0.415 19 Q N -0.038 119.758 119.800 -0.007 0.000 2.096 19 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 19 Q C 2.207 178.202 176.000 -0.008 0.000 0.982 19 Q CA 1.335 57.135 55.803 -0.006 0.000 0.850 19 Q CB -0.295 28.441 28.738 -0.003 0.000 0.901 19 Q HN 0.445 nan 8.270 nan 0.000 0.422 20 A N 1.179 123.993 122.820 -0.010 0.000 1.877 20 A HA -0.172 4.148 4.320 0.000 0.000 0.216 20 A C 2.133 179.705 177.584 -0.020 0.000 1.186 20 A CA 1.490 53.519 52.037 -0.013 0.000 0.620 20 A CB -0.507 18.485 19.000 -0.014 0.000 0.822 20 A HN 0.277 nan 8.150 nan 0.000 0.443 21 M N -0.605 118.981 119.600 -0.024 0.000 2.132 21 M HA -0.107 4.373 4.480 0.000 0.000 0.263 21 M C 2.558 178.842 176.300 -0.027 0.000 1.065 21 M CA 1.339 56.620 55.300 -0.033 0.000 1.122 21 M CB -0.515 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 0.671 123.479 122.820 -0.019 0.000 1.902 22 A HA -0.066 4.254 4.320 0.000 0.000 0.217 22 A C 2.399 179.975 177.584 -0.013 0.000 1.181 22 A CA 2.044 54.071 52.037 -0.015 0.000 0.623 22 A CB -0.898 18.096 19.000 -0.011 0.000 0.818 22 A HN 0.491 nan 8.150 nan 0.000 0.443 23 A N 0.216 123.029 122.820 -0.011 0.000 1.873 23 A HA -0.197 4.123 4.320 0.000 0.000 0.215 23 A C 1.958 179.536 177.584 -0.011 0.000 1.186 23 A CA 2.048 54.081 52.037 -0.007 0.000 0.616 23 A CB -0.849 18.149 19.000 -0.004 0.000 0.823 23 A HN 0.656 nan 8.150 nan 0.000 0.442 24 N N -0.331 118.359 118.700 -0.018 0.000 2.036 24 N HA -0.195 4.545 4.740 0.000 0.000 0.195 24 N C 1.570 177.064 175.510 -0.027 0.000 1.037 24 N CA 1.906 54.941 53.050 -0.026 0.000 0.855 24 N CB -0.338 38.124 38.487 -0.041 0.000 1.033 24 N HN 0.304 nan 8.380 nan 0.000 0.423 25 L N 0.977 122.183 121.223 -0.029 0.000 2.093 25 L HA -0.075 4.265 4.340 0.000 0.000 0.208 25 L C 2.332 179.191 176.870 -0.019 0.000 1.085 25 L CA 1.714 56.538 54.840 -0.028 0.000 0.755 25 L CB -1.132 40.910 42.059 -0.028 0.000 0.904 25 L HN 0.409 nan 8.230 nan 0.000 0.435 26 Q N -0.815 118.977 119.800 -0.014 0.000 2.079 26 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 26 Q C 2.110 178.107 176.000 -0.005 0.000 0.974 26 Q CA 1.717 57.516 55.803 -0.008 0.000 0.840 26 Q CB -0.173 28.562 28.738 -0.004 0.000 0.898 26 Q HN 0.617 nan 8.270 nan 0.000 0.430 27 A N 1.351 124.168 122.820 -0.004 0.000 1.933 27 A HA -0.209 4.111 4.320 0.000 0.000 0.218 27 A C 2.134 179.714 177.584 -0.007 0.000 1.175 27 A CA 1.464 53.501 52.037 -0.000 0.000 0.628 27 A CB -0.680 18.322 19.000 0.003 0.000 0.814 27 A HN 0.436 nan 8.150 nan 0.000 0.444 28 R N -0.275 120.217 120.500 -0.014 0.000 2.073 28 R HA -0.187 4.153 4.340 0.000 0.000 0.234 28 R C 2.287 178.577 176.300 -0.017 0.000 1.134 28 R CA 1.878 57.967 56.100 -0.018 0.000 0.952 28 R CB -0.359 29.927 30.300 -0.024 0.000 0.850 28 R HN 0.696 nan 8.270 nan 0.000 0.433 29 Q N 0.105 119.896 119.800 -0.015 0.000 2.124 29 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 29 Q C 2.276 178.269 176.000 -0.011 0.000 0.977 29 Q CA 1.538 57.333 55.803 -0.014 0.000 0.850 29 Q CB -0.097 28.634 28.738 -0.012 0.000 0.901 29 Q HN 0.475 nan 8.270 nan 0.000 0.429 30 I N 0.173 120.739 120.570 -0.006 0.000 2.252 30 I HA -0.232 3.938 4.170 0.000 0.000 0.245 30 I C 2.309 178.425 176.117 -0.003 0.000 1.102 30 I CA 0.748 62.048 61.300 0.000 0.000 1.385 30 I CB -0.269 37.736 38.000 0.008 0.000 1.064 30 I HN 0.008 nan 8.210 nan 0.000 0.414 31 V N 1.204 121.112 119.914 -0.010 0.000 2.295 31 V HA -0.275 3.845 4.120 0.000 0.000 0.246 31 V C 2.406 178.487 176.094 -0.022 0.000 1.049 31 V CA 1.759 64.048 62.300 -0.019 0.000 1.024 31 V CB -0.437 31.369 31.823 -0.028 0.000 0.648 31 V HN 0.360 nan 8.190 nan 0.000 0.447 32 L N -0.371 120.837 121.223 -0.026 0.000 2.083 32 L HA -0.238 4.102 4.340 0.000 0.000 0.209 32 L C 2.623 179.472 176.870 -0.035 0.000 1.083 32 L CA 1.987 56.805 54.840 -0.037 0.000 0.752 32 L CB -0.563 41.474 42.059 -0.037 0.000 0.899 32 L HN 0.439 nan 8.230 nan 0.000 0.433 33 Q N -0.602 119.186 119.800 -0.019 0.000 2.083 33 Q HA -0.194 4.146 4.340 0.000 0.000 0.198 33 Q C 2.165 178.169 176.000 0.005 0.000 0.969 33 Q CA 1.136 56.933 55.803 -0.010 0.000 0.838 33 Q CB 0.213 28.948 28.738 -0.004 0.000 0.900 33 Q HN 0.457 nan 8.270 nan 0.000 0.436 34 Q N 0.302 120.108 119.800 0.010 0.000 2.250 34 Q HA 0.053 4.393 4.340 0.000 0.000 0.200 34 Q C 1.238 177.263 176.000 0.042 0.000 0.941 34 Q CA 0.750 56.569 55.803 0.027 0.000 0.872 34 Q CB 0.426 29.180 28.738 0.026 0.000 0.965 34 Q HN 0.346 nan 8.270 nan 0.000 0.480 35 S N -0.569 115.145 115.700 0.024 0.000 2.634 35 S HA 0.321 4.791 4.470 0.000 0.000 0.261 35 S C -0.582 174.063 174.600 0.074 0.000 1.271 35 S CA -0.634 57.591 58.200 0.042 0.000 0.985 35 S CB 0.786 63.988 63.200 0.003 0.000 0.968 35 S HN 0.204 nan 8.310 nan 0.000 0.568 36 Y N 0.841 121.120 120.300 -0.034 0.000 2.391 36 Y HA 0.525 5.075 4.550 0.000 0.000 0.341 36 Y C -2.829 173.015 175.900 -0.093 0.000 0.965 36 Y CA -2.283 55.786 58.100 -0.052 0.000 1.067 36 Y CB 1.907 40.342 38.460 -0.041 0.000 1.199 36 Y HN 0.517 nan 8.280 nan 0.000 0.450 37 P HA 0.233 nan 4.420 nan 0.000 0.276 37 P C -1.401 175.743 177.300 -0.261 0.000 1.230 37 P CA 0.032 62.915 63.100 -0.362 0.000 0.776 37 P CB 1.053 32.513 31.700 -0.400 0.000 0.888 38 V N 4.734 124.434 119.914 -0.357 0.000 2.760 38 V HA 0.466 4.586 4.120 0.000 0.000 0.309 38 V C -0.276 175.628 176.094 -0.317 0.000 1.077 38 V CA -0.633 61.449 62.300 -0.364 0.000 0.910 38 V CB 2.346 33.755 31.823 -0.690 0.000 1.008 38 V HN 0.472 nan 8.190 nan 0.000 0.424 39 I N 3.700 124.222 120.570 -0.080 0.000 2.418 39 I HA 0.627 4.797 4.170 0.000 0.000 0.287 39 I C -0.744 175.491 176.117 0.196 0.000 1.008 39 I CA -0.094 61.251 61.300 0.074 0.000 1.104 39 I CB 1.518 39.554 38.000 0.060 0.000 1.264 39 I HN 0.843 nan 8.210 nan 0.000 0.438 40 Q N 6.678 126.682 119.800 0.340 0.000 2.331 40 Q HA 0.296 4.636 4.340 0.000 0.000 0.272 40 Q C -1.442 174.783 176.000 0.375 0.000 1.062 40 Q CA -0.755 55.269 55.803 0.368 0.000 0.806 40 Q CB 2.245 31.200 28.738 0.360 0.000 1.312 40 Q HN 0.728 nan 8.270 nan 0.000 0.431 41 Q N 2.045 121.999 119.800 0.256 0.000 2.311 41 Q HA 0.166 4.506 4.340 0.000 0.000 0.272 41 Q C 0.204 176.215 176.000 0.018 0.000 1.012 41 Q CA 0.176 55.923 55.803 -0.093 0.000 0.891 41 Q CB 0.977 29.584 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 0.073 176.181 176.094 0.023 0.000 1.324 42 V CA 0.423 62.759 62.300 0.060 0.000 1.068 42 V CB 0.401 32.300 31.823 0.128 0.000 0.837 42 V HN 0.834 nan 8.190 nan 0.000 0.450 43 E N -0.621 119.571 120.200 -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 -0.018 0.000 0.816 43 E CB 2.194 31.936 29.700 0.071 0.000 1.220 43 E HN 0.269 nan 8.360 nan 0.000 0.426 44 T N 2.559 116.995 114.554 -0.198 0.000 2.909 44 T HA 0.558 4.908 4.350 0.000 0.000 0.299 44 T C -1.395 173.003 174.700 -0.503 0.000 1.073 44 T CA -0.641 61.249 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 -0.806 0.000 2.438 45 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 45 Q C -1.823 173.881 176.000 -0.494 0.000 0.994 45 Q CA -0.582 54.825 55.803 -0.660 0.000 0.887 45 Q CB 1.929 30.168 28.738 -0.832 0.000 1.432 45 Q HN 0.656 nan 8.270 nan 0.000 0.392 46 T N 3.633 118.057 114.554 -0.217 0.000 2.841 46 T HA 0.815 5.165 4.350 0.000 0.000 0.283 46 T C -1.158 173.560 174.700 0.031 0.000 1.000 46 T CA -0.399 61.612 62.100 -0.147 0.000 0.977 46 T CB 0.468 69.253 68.868 -0.139 0.000 0.979 46 T HN 0.476 nan 8.240 nan 0.000 0.446 47 F N -0.493 119.362 119.950 -0.159 0.000 2.779 47 F HA 0.739 5.266 4.527 0.000 0.000 0.316 47 F C -1.732 174.051 175.800 -0.028 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 1.379 121.861 120.400 0.136 0.000 2.381 48 D HA 0.427 5.067 4.640 0.000 0.000 0.235 48 D C -2.170 174.267 176.300 0.229 0.000 1.068 48 D CA -2.406 51.626 54.000 0.053 0.000 0.832 48 D CB 2.291 43.144 40.800 0.088 0.000 1.101 48 D HN 0.205 nan 8.370 nan 0.000 0.515 49 P HA -0.116 nan 4.420 nan 0.000 0.220 49 P C 0.902 178.328 177.300 0.211 0.000 1.144 49 P CA 0.996 64.235 63.100 0.231 0.000 0.800 49 P CB 0.313 32.022 31.700 0.014 0.000 0.772 50 A N -0.739 122.191 122.820 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 0.150 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 -1.414 117.368 118.700 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 -0.740 119.824 120.500 0.107 0.000 2.664 52 R HA 0.262 4.602 4.340 0.000 0.000 0.266 52 R C -0.928 175.372 176.300 -0.002 0.000 1.046 52 R CA -0.070 56.000 56.100 -0.050 0.000 0.885 52 R CB 0.728 30.888 30.300 -0.234 0.000 1.254 52 R HN 0.059 nan 8.270 nan 0.000 0.465 53 S N 0.107 115.726 115.700 -0.134 0.000 2.800 53 S HA 0.214 4.684 4.470 0.000 0.000 0.266 53 S C -0.678 173.936 174.600 0.024 0.000 1.029 53 S CA -0.319 57.932 58.200 0.085 0.000 1.302 53 S CB 0.858 64.184 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 0.678 4.798 4.120 0.000 0.000 0.295 54 V C -1.345 174.362 176.094 -0.645 0.000 1.025 54 V CA -0.423 61.698 62.300 -0.298 0.000 0.859 54 V CB 1.001 32.690 31.823 -0.223 0.000 0.988 54 V HN 0.425 nan 8.190 nan 0.000 0.431 55 F N 2.141 122.018 119.950 -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 -0.849 57.080 58.000 -0.117 0.000 0.921 55 F CB 1.963 40.909 39.000 -0.091 0.000 1.232 55 F HN 0.382 nan 8.300 nan 0.000 0.459 56 D N 2.593 123.028 120.400 0.058 0.000 2.441 56 D HA 0.361 5.001 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 3.365 123.258 119.914 -0.035 0.000 2.546 57 V HA 0.276 4.396 4.120 0.000 0.000 0.284 57 V C 0.687 176.743 176.094 -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 7.272 121.812 114.554 -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 1.202 70.064 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 -0.712 176.647 177.300 0.098 0.000 1.250 59 P CA -0.562 62.623 63.100 0.141 0.000 0.793 59 P CB 0.473 32.359 31.700 0.311 0.000 1.011 60 A N 1.177 124.047 122.820 0.083 0.000 2.327 60 A HA 0.229 4.549 4.320 0.000 0.000 0.283 60 A C 0.011 177.571 177.584 -0.040 0.000 1.127 60 A CA -0.474 51.560 52.037 -0.004 0.000 0.810 60 A CB -0.377 18.587 19.000 -0.060 0.000 1.066 60 A HN 0.573 nan 8.150 nan 0.000 0.492 61 N N 0.913 119.590 118.700 -0.037 0.000 2.868 61 N HA 0.362 5.102 4.740 0.000 0.000 0.252 61 N C -1.166 174.296 175.510 -0.080 0.000 1.130 61 N CA -0.030 53.001 53.050 -0.033 0.000 1.026 61 N CB 0.939 39.426 38.487 0.000 0.000 1.335 61 N HN 0.391 nan 8.380 nan 0.000 0.516 62 V N 1.560 121.368 119.914 -0.176 0.000 2.733 62 V HA 0.676 4.796 4.120 0.000 0.000 0.306 62 V C 0.637 176.626 176.094 -0.175 0.000 1.084 62 V CA 0.175 62.348 62.300 -0.211 0.000 0.905 62 V CB 0.943 32.539 31.823 -0.378 0.000 1.010 62 V HN 0.759 nan 8.190 nan 0.000 0.424 63 G N 6.257 115.038 108.800 -0.032 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 -0.096 174.811 174.900 0.012 0.000 1.273 63 G CA 0.545 45.656 45.100 0.017 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 0.047 0.000 2.312 64 I HA 0.374 4.544 4.170 0.000 0.000 0.290 64 I C 0.390 176.547 176.117 0.067 0.000 1.008 64 I CA -0.721 60.598 61.300 0.032 0.000 1.226 64 I CB 1.570 39.574 38.000 0.007 0.000 1.371 64 I HN 0.320 nan 8.210 nan 0.000 0.468 65 V N 7.707 127.631 119.914 0.017 0.000 2.461 65 V HA 0.183 4.303 4.120 0.000 0.000 0.275 65 V C 0.925 176.958 176.094 -0.101 0.000 1.047 65 V CA -0.281 61.993 62.300 -0.044 0.000 0.955 65 V CB 1.114 32.865 31.823 -0.120 0.000 0.988 65 V HN 0.753 nan 8.190 nan 0.000 0.471 66 K N 2.930 123.271 120.400 -0.097 0.000 2.276 66 K HA 0.458 4.778 4.320 0.000 0.000 0.198 66 K C 0.809 177.317 176.600 -0.152 0.000 1.052 66 K CA 0.724 56.993 56.287 -0.030 0.000 0.984 66 K CB 0.761 33.328 32.500 0.111 0.000 0.836 66 K HN 0.899 nan 8.250 nan 0.000 0.490 67 G N 0.217 108.710 108.800 -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 -0.455 118.894 119.950 -1.003 0.000 2.547 68 F HA 0.641 5.168 4.527 0.000 0.000 0.316 68 F C -0.226 175.436 175.800 -0.230 0.000 1.121 68 F CA -0.805 56.952 58.000 -0.405 0.000 0.911 68 F CB 2.396 41.259 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 -1.032 176.176 176.870 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 5.648 125.858 119.914 0.493 0.000 2.347 70 V HA 0.400 4.520 4.120 0.000 0.000 0.280 70 V C 0.042 176.330 176.094 0.324 0.000 1.021 70 V CA -0.789 61.741 62.300 0.383 0.000 0.847 70 V CB 1.184 33.164 31.823 0.262 0.000 0.990 70 V HN 0.713 nan 8.190 nan 0.000 0.444 71 K N 4.280 124.787 120.400 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 33.957 32.500 -0.231 0.000 1.084 71 K HN 0.504 nan 8.250 nan 0.000 0.463 72 V N 3.529 123.426 119.914 -0.028 0.000 2.531 72 V HA 0.359 4.479 4.120 0.000 0.000 0.301 72 V C -0.379 175.746 176.094 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 33.702 31.823 0.350 0.000 0.995 72 V HN 1.000 nan 8.190 nan 0.000 0.424 73 T N 1.327 115.900 114.554 0.032 0.000 2.887 73 T HA 0.957 5.307 4.350 0.000 0.000 0.288 73 T C -0.490 174.227 174.700 0.028 0.000 1.021 73 T CA -0.539 61.579 62.100 0.030 0.000 1.000 73 T CB 2.271 71.144 68.868 0.007 0.000 1.034 73 T HN 1.354 nan 8.240 nan 0.000 0.467 74 A N 0.835 123.706 122.820 0.085 0.000 2.594 74 A HA 0.909 5.229 4.320 0.000 0.000 0.295 74 A C -0.956 176.719 177.584 0.152 0.000 1.071 74 A CA -0.807 51.311 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 1.355 124.267 122.820 0.154 0.000 2.318 75 A HA 0.765 5.085 4.320 0.000 0.000 0.317 75 A C -0.835 176.815 177.584 0.111 0.000 1.159 75 A CA -0.288 51.809 52.037 0.099 0.000 0.799 75 A CB 0.372 19.400 19.000 0.047 0.000 1.194 75 A HN 0.747 nan 8.150 nan 0.000 0.479 76 I N 2.098 122.678 120.570 0.018 0.000 2.406 76 I HA 0.339 4.509 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 2.410 40.325 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 -0.536 61.457 62.100 -0.179 0.000 0.978 77 T CB 0.798 69.600 68.868 -0.110 0.000 0.930 77 T HN 0.384 nan 8.240 nan 0.000 0.447 78 N N 2.953 121.513 118.700 -0.233 0.000 2.521 78 N HA 0.073 4.813 4.740 0.000 0.000 0.236 78 N C 0.652 176.083 175.510 -0.132 0.000 1.067 78 N CA -0.246 52.667 53.050 -0.228 0.000 0.939 78 N CB 0.194 38.559 38.487 -0.204 0.000 1.201 78 N HN 0.666 nan 8.380 nan 0.000 0.511 79 N N 2.278 120.902 118.700 -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 -0.204 52.796 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 -0.307 118.696 119.070 -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 56.739 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 0.177 nan 8.280 nan 0.000 0.609 81 A N 2.404 125.018 122.820 -0.343 0.000 1.898 81 A HA -0.113 4.207 4.320 0.000 0.000 0.216 81 A C 1.883 179.496 177.584 0.048 0.000 1.181 81 A CA 2.083 54.039 52.037 -0.135 0.000 0.620 81 A CB -0.469 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 -4.816 109.902 114.554 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 0.206 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 -0.252 176.236 176.600 -0.187 0.000 0.974 83 E CA -0.451 55.818 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 1.915 124.661 122.820 -0.124 0.000 2.247 84 A HA 0.727 5.047 4.320 0.000 0.000 0.313 84 A C -0.111 177.419 177.584 -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 0.399 nan 8.150 nan 0.000 0.506 85 V N -4.074 115.805 119.914 -0.059 0.000 3.078 85 V HA 0.950 5.070 4.120 0.000 0.000 0.311 85 V C -0.242 175.934 176.094 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 32.966 31.823 0.027 0.000 1.045 85 V HN 1.911 nan 8.190 nan 0.000 0.432 86 A N 2.434 125.393 122.820 0.231 0.000 2.454 86 A HA 0.852 5.172 4.320 0.000 0.000 0.302 86 A C -0.562 177.153 177.584 0.218 0.000 1.079 86 A CA -0.994 51.197 52.037 0.257 0.000 0.731 86 A CB 1.466 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 1.882 123.123 121.223 0.030 0.000 2.543 87 L HA 0.125 4.465 4.340 0.000 0.000 0.285 87 L C 1.489 178.259 176.870 -0.167 0.000 1.236 87 L CA 0.157 54.807 54.840 -0.318 0.000 0.871 87 L CB 0.376 42.283 42.059 -0.255 0.000 1.121 87 L HN 0.997 nan 8.230 nan 0.000 0.501 88 T N -1.881 112.546 114.554 -0.212 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 -0.146 0.000 0.981 88 T CA -0.787 61.205 62.100 -0.179 0.000 0.955 88 T CB 0.787 69.513 68.868 -0.235 0.000 1.060 88 T HN 0.504 nan 8.240 nan 0.000 0.531 89 D N -0.224 120.062 120.400 -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 0.237 0.000 0.980 89 D CA 1.061 55.041 54.000 -0.033 0.000 0.842 89 D CB -0.226 40.507 40.800 -0.112 0.000 0.948 89 D HN 0.472 nan 8.370 nan 0.000 0.472 90 F N 0.188 120.064 119.950 -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 37.983 39.000 -0.113 0.000 1.097 90 F HN -0.028 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 0.557 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 1.600 178.912 177.300 0.019 0.000 1.151 92 P CA 2.274 65.383 63.100 0.015 0.000 0.770 92 P CB -0.378 31.324 31.700 0.003 0.000 0.786 93 A N 0.052 122.844 122.820 -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 0.992 52.996 52.037 -0.055 0.000 0.701 93 A CB -0.971 17.888 19.000 -0.236 0.000 0.789 93 A HN 0.125 nan 8.150 nan 0.000 0.465 94 N N -0.381 118.449 118.700 0.217 0.000 2.268 94 N HA 0.184 4.924 4.740 0.000 0.000 0.204 94 N C 1.056 176.709 175.510 0.239 0.000 1.124 94 N CA 0.077 53.277 53.050 0.251 0.000 0.838 94 N CB 0.104 38.719 38.487 0.213 0.000 0.994 94 N HN 0.467 nan 8.380 nan 0.000 0.489 95 L N -0.253 121.145 121.223 0.291 0.000 2.201 95 L HA -0.005 4.335 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 0.788 55.828 54.840 0.333 0.000 0.775 95 L CB 0.224 42.502 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 0.532 176.532 176.094 -0.156 0.000 1.020 96 V CA -0.550 61.616 62.300 -0.224 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 3.504 123.223 119.800 -0.135 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 1.016 56.782 55.803 -0.062 0.000 0.841 97 Q CB 0.465 29.200 28.738 -0.004 0.000 0.915 97 Q HN 0.627 nan 8.270 nan 0.000 0.455 98 R N -1.056 119.302 120.500 -0.237 0.000 2.710 98 R HA 0.631 4.971 4.340 0.000 0.000 0.270 98 R C -1.380 174.732 176.300 -0.314 0.000 1.021 98 R CA -0.519 55.432 56.100 -0.249 0.000 0.889 98 R CB 2.249 32.450 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 2.329 33.966 31.823 -0.310 0.000 1.014 99 V HN 0.565 nan 8.190 nan 0.000 0.425 100 I N 3.683 124.161 120.570 -0.153 0.000 2.607 100 I HA 0.452 4.622 4.170 0.000 0.000 0.290 100 I C -1.741 174.324 176.117 -0.086 0.000 1.129 100 I CA -0.705 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 6.251 126.406 120.300 -0.241 0.000 2.376 101 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 101 Y C -1.709 174.066 175.900 -0.208 0.000 0.965 101 Y CA -0.695 57.298 58.100 -0.178 0.000 1.078 101 Y CB 1.281 39.643 38.460 -0.163 0.000 1.193 101 Y HN 0.361 nan 8.280 nan 0.000 0.452 102 Y N 4.656 124.447 120.300 -0.847 0.000 2.364 102 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 102 Y C -0.102 175.259 175.900 -0.899 0.000 0.975 102 Y CA -1.028 56.731 58.100 -0.568 0.000 1.089 102 Y CB 1.168 39.441 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 0.238 4.878 4.640 0.000 0.000 0.259 103 D C -2.208 174.092 176.300 0.001 0.000 1.201 103 D CA -2.289 51.665 54.000 -0.078 0.000 1.028 103 D CB 0.385 41.327 40.800 0.237 0.000 1.095 103 D HN 0.169 nan 8.370 nan 0.000 0.539 104 P HA -0.062 nan 4.420 nan 0.000 0.221 104 P C -0.041 177.284 177.300 0.043 0.000 1.145 104 P CA 1.016 64.138 63.100 0.037 0.000 0.795 104 P CB 0.103 31.836 31.700 0.054 0.000 0.775 105 D N -1.682 118.761 120.400 0.073 0.000 2.358 105 D HA 0.034 4.674 4.640 0.000 0.000 0.224 105 D C 0.463 176.808 176.300 0.075 0.000 1.123 105 D CA 0.050 54.093 54.000 0.070 0.000 0.833 105 D CB -1.061 39.790 40.800 0.085 0.000 0.946 105 D HN 0.208 nan 8.370 nan 0.000 0.505 106 N N 0.636 119.382 118.700 0.076 0.000 2.800 106 N HA -0.260 4.480 4.740 0.000 0.000 0.250 106 N C -0.165 175.460 175.510 0.191 0.000 1.078 106 N CA 0.187 53.301 53.050 0.106 0.000 0.804 106 N CB -0.425 38.091 38.487 0.049 0.000 1.135 106 N HN 0.157 nan 8.380 nan 0.000 0.565 107 Q N 1.617 121.521 119.800 0.173 0.000 2.256 107 Q HA 0.355 4.695 4.340 0.000 0.000 0.254 107 Q C -0.517 175.575 176.000 0.153 0.000 0.916 107 Q CA -0.245 55.645 55.803 0.144 0.000 0.932 107 Q CB 0.878 29.678 28.738 0.103 0.000 1.207 107 Q HN 0.182 nan 8.270 nan 0.000 0.426 108 R N 2.946 123.448 120.500 0.004 0.000 2.441 108 R HA 0.283 4.623 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 -0.141 55.863 56.100 -0.161 0.000 1.047 108 R CB 0.689 30.776 30.300 -0.355 0.000 1.016 108 R HN 0.820 nan 8.270 nan 0.000 0.477 109 H N 0.194 119.227 119.070 -0.062 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 55.662 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 1.536 116.095 114.554 0.008 0.000 2.916 110 T HA 0.088 4.438 4.350 0.000 0.000 0.303 110 T C 0.111 174.746 174.700 -0.108 0.000 1.025 110 T CA 0.467 62.493 62.100 -0.123 0.000 1.142 110 T CB 0.317 69.074 68.868 -0.185 0.000 0.947 110 T HN 0.394 nan 8.240 nan 0.000 0.544 111 E N 2.213 122.352 120.200 -0.100 0.000 2.642 111 E HA 0.431 4.781 4.350 0.000 0.000 0.284 111 E C -0.774 175.783 176.600 -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 -0.911 173.655 174.700 -0.223 0.000 1.238 112 T CA -0.193 61.834 62.100 -0.121 0.000 1.020 112 T CB 1.049 69.915 68.868 -0.003 0.000 1.503 112 T HN 0.419 nan 8.240 nan 0.000 0.497 113 S N -0.054 115.441 115.700 -0.342 0.000 2.617 113 S HA 0.491 4.961 4.470 0.000 0.000 0.269 113 S C 1.617 175.953 174.600 -0.439 0.000 1.292 113 S CA 0.051 57.973 58.200 -0.463 0.000 1.010 113 S CB 0.863 63.547 63.200 -0.861 0.000 0.944 113 S HN 1.070 nan 8.310 nan 0.000 0.536 114 G N 1.066 109.666 108.800 -0.333 0.000 2.418 114 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 114 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 114 G C 1.321 176.210 174.900 -0.017 0.000 1.158 114 G CA 0.746 45.702 45.100 -0.241 0.000 0.771 114 G HN 0.959 nan 8.290 nan 0.000 0.545 115 W N 0.198 121.455 121.300 -0.071 0.000 2.388 115 W HA -0.024 4.636 4.660 0.000 0.000 0.294 115 W C 1.785 177.993 176.519 -0.519 0.000 1.212 115 W CA 0.838 57.954 57.345 -0.381 0.000 1.271 115 W CB -1.034 28.165 29.460 -0.436 0.000 1.126 115 W HN 0.416 nan 8.180 nan 0.000 0.535 116 H N 1.264 119.974 119.070 -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 1.782 57.608 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 1.062 122.063 121.223 -0.369 0.000 2.042 117 L HA -0.216 4.124 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 2.452 57.110 54.840 -0.305 0.000 0.749 117 L CB -1.109 40.840 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 58.191 56.048 -0.132 0.000 1.327 118 H CB -0.583 29.073 29.762 -0.177 0.000 1.383 118 H HN 0.473 nan 8.280 nan 0.000 0.508 119 F N -0.733 119.101 119.950 -0.193 0.000 2.171 119 F HA -0.162 4.365 4.527 0.000 0.000 0.300 119 F C 2.538 178.272 175.800 -0.111 0.000 1.090 119 F CA 0.561 58.499 58.000 -0.103 0.000 1.293 119 F CB -0.056 38.930 39.000 -0.023 0.000 1.013 119 F HN 0.086 nan 8.300 nan 0.000 0.486 120 V N 0.258 120.156 119.914 -0.026 0.000 2.427 120 V HA -0.287 3.833 4.120 0.000 0.000 0.248 120 V C 1.668 177.700 176.094 -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 30.947 31.823 -0.172 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 -0.248 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 0.570 115.021 114.554 -0.172 0.000 2.737 122 T HA -0.088 4.262 4.350 0.000 0.000 0.265 122 T C 2.057 176.716 174.700 -0.069 0.000 1.038 122 T CA 1.186 63.254 62.100 -0.054 0.000 1.144 122 T CB -0.330 68.479 68.868 -0.098 0.000 0.866 122 T HN 0.330 nan 8.240 nan 0.000 0.434 123 A N 1.898 124.685 122.820 -0.055 0.000 1.908 123 A HA -0.153 4.167 4.320 0.000 0.000 0.218 123 A C 2.278 179.844 177.584 -0.030 0.000 1.181 123 A CA 1.393 53.360 52.037 -0.116 0.000 0.627 123 A CB -0.331 18.561 19.000 -0.180 0.000 0.818 123 A HN 0.288 nan 8.150 nan 0.000 0.445 124 K N -0.628 119.761 120.400 -0.018 0.000 2.155 124 K HA -0.139 4.181 4.320 0.000 0.000 0.203 124 K C 2.146 178.724 176.600 -0.038 0.000 1.052 124 K CA 1.444 57.711 56.287 -0.034 0.000 0.948 124 K CB -0.239 32.214 32.500 -0.078 0.000 0.728 124 K HN 0.766 nan 8.250 nan 0.000 0.448 125 Q N -0.067 119.728 119.800 -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 1.317 57.122 55.803 0.003 0.000 0.857 125 Q CB 0.239 29.030 28.738 0.088 0.000 0.929 125 Q HN 0.442 nan 8.270 nan 0.000 0.453 126 G N -0.630 108.145 108.800 -0.042 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 -0.061 174.791 174.900 -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 -0.070 0.000 1.062 127 A CA -0.762 51.217 52.037 -0.096 0.000 0.666 127 A CB 0.704 19.659 19.000 -0.075 0.000 1.281 127 A HN 0.152 nan 8.150 nan 0.000 0.421 128 P HA 0.116 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 63.661 63.100 0.014 0.000 0.762 128 P CB -0.162 31.548 31.700 0.017 0.000 0.764 129 F N 5.760 125.711 119.950 0.001 0.000 2.604 129 F HA -0.067 4.460 4.527 0.000 0.000 0.393 129 F C 1.177 176.994 175.800 0.029 0.000 1.043 129 F CA 0.378 58.388 58.000 0.017 0.000 1.227 129 F CB -0.398 38.638 39.000 0.060 0.000 1.016 129 F HN 0.274 nan 8.300 nan 0.000 0.556 130 L N 3.588 124.439 121.223 -0.620 0.000 3.839 130 L HA -0.323 4.017 4.340 0.000 0.000 0.416 130 L C 0.621 177.336 176.870 -0.258 0.000 1.195 130 L CA 0.557 55.051 54.840 -0.577 0.000 0.946 130 L CB -2.342 39.222 42.059 -0.826 0.000 1.891 130 L HN 0.733 nan 8.230 nan 0.000 0.963 131 S N -1.836 113.776 115.700 -0.146 0.000 2.645 131 S HA 0.531 5.001 4.470 0.000 0.000 0.266 131 S C 0.316 174.865 174.600 -0.086 0.000 1.258 131 S CA -0.030 58.124 58.200 -0.077 0.000 0.990 131 S CB 2.194 65.375 63.200 -0.032 0.000 0.967 131 S HN 0.278 nan 8.310 nan 0.000 0.556 132 S N 1.550 117.216 115.700 -0.056 0.000 2.498 132 S HA 0.402 4.872 4.470 0.000 0.000 0.324 132 S C -0.357 174.220 174.600 -0.039 0.000 1.071 132 S CA -0.836 57.335 58.200 -0.049 0.000 1.113 132 S CB -0.043 63.140 63.200 -0.028 0.000 0.976 132 S HN 0.786 nan 8.310 nan 0.000 0.462 133 M N 5.982 125.552 119.600 -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 -0.229 55.043 55.300 -0.047 0.000 1.147 133 M CB 0.635 33.197 32.600 -0.064 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.666 124.565 119.914 -0.025 0.000 2.465 134 V HA 0.500 4.620 4.120 0.000 0.000 0.279 134 V C 0.426 176.509 176.094 -0.019 0.000 1.045 134 V CA -0.239 62.053 62.300 -0.013 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 -0.227 114.320 114.554 -0.012 0.000 2.838 135 T HA 0.347 4.697 4.350 0.000 0.000 0.292 135 T C 0.258 174.961 174.700 0.004 0.000 1.113 135 T CA -0.279 61.811 62.100 -0.016 0.000 1.008 135 T CB 1.903 70.747 68.868 -0.040 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 0.074 4.714 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 40.423 40.800 0.005 0.000 0.904 136 D HN 0.390 nan 8.370 nan 0.000 0.525 137 S N 1.785 117.511 115.700 0.043 0.000 2.544 137 S HA 0.080 4.550 4.470 0.000 0.000 0.290 137 S C -1.049 173.604 174.600 0.088 0.000 1.276 137 S CA -0.928 57.323 58.200 0.085 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 0.113 177.429 177.300 0.025 0.000 1.156 138 P CA 0.322 63.444 63.100 0.037 0.000 0.787 138 P CB -0.040 31.674 31.700 0.023 0.000 0.802 139 I N 1.168 121.765 120.570 0.046 0.000 2.648 139 I HA -0.020 4.150 4.170 0.000 0.000 0.284 139 I C 1.321 177.378 176.117 -0.100 0.000 1.153 139 I CA 0.276 61.542 61.300 -0.056 0.000 1.426 139 I CB 0.179 38.137 38.000 -0.071 0.000 1.381 139 I HN -0.270 nan 8.210 nan 0.000 0.571 140 K N 6.635 126.929 120.400 -0.178 0.000 3.233 140 K HA 0.085 4.405 4.320 0.000 0.000 0.283 140 K C -0.707 175.802 176.600 -0.151 0.000 1.209 140 K CA -0.007 56.206 56.287 -0.123 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 0.428 120.716 120.300 -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 -0.023 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 0.161 109.054 108.800 0.155 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 -1.791 173.132 174.900 0.038 0.000 1.329 142 G CA -0.862 44.282 45.100 0.073 0.000 0.949 142 G HN 0.525 nan 8.290 nan 0.000 0.476 143 D N 0.522 120.934 120.400 0.021 0.000 2.508 143 D HA 0.443 5.083 4.640 0.000 0.000 0.224 143 D C 1.376 177.683 176.300 0.011 0.000 1.171 143 D CA 0.096 54.103 54.000 0.011 0.000 1.006 143 D CB 0.695 41.502 40.800 0.011 0.000 1.073 143 D HN 0.244 nan 8.370 nan 0.000 0.513 144 V N 2.840 122.759 119.914 0.009 0.000 2.575 144 V HA -0.032 4.088 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 -0.124 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 0.092 55.397 55.300 0.009 0.000 1.010 145 M CB -0.650 31.946 32.600 -0.006 0.000 1.457 145 M HN 0.387 nan 8.290 nan 0.000 0.486 146 N N 1.152 119.865 118.700 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 0.063 0.000 0.993 146 N CA 0.264 53.337 53.050 0.038 0.000 0.759 146 N CB -1.232 37.283 38.487 0.047 0.000 0.906 146 N HN 0.156 nan 8.380 nan 0.000 0.541 147 V N -0.199 119.735 119.914 0.032 0.000 2.287 147 V HA -0.109 4.011 4.120 0.000 0.000 0.248 147 V C 1.408 177.600 176.094 0.162 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 0.428 121.048 120.570 0.083 0.000 2.410 148 I HA 0.486 4.656 4.170 0.000 0.000 0.286 148 I C -1.139 175.015 176.117 0.061 0.000 1.009 148 I CA -0.304 61.056 61.300 0.100 0.000 1.111 148 I CB 1.757 39.796 38.000 0.065 0.000 1.262 148 I HN 0.222 nan 8.210 nan 0.000 0.443 149 D N 5.446 125.887 120.400 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 0.073 0.000 1.231 149 D CA -0.304 53.733 54.000 0.062 0.000 0.818 149 D CB 2.318 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 2.620 125.485 122.820 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 1.075 178.505 177.300 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 0.139 0.000 0.842 152 A N 3.026 125.928 122.820 0.138 0.000 1.978 152 A HA -0.020 4.300 4.320 0.000 0.000 0.220 152 A C 1.006 178.708 177.584 0.196 0.000 1.170 152 A CA 1.995 54.107 52.037 0.124 0.000 0.636 152 A CB -0.902 18.142 19.000 0.073 0.000 0.810 152 A HN 0.643 nan 8.150 nan 0.000 0.448 153 T N -3.852 110.809 114.554 0.178 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.874 173.848 174.700 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 1.738 122.252 120.570 -0.093 0.000 2.439 154 I HA 0.572 4.742 4.170 0.000 0.000 0.283 154 I C 0.615 176.652 176.117 -0.133 0.000 1.023 154 I CA -1.105 60.086 61.300 -0.182 0.000 1.100 154 I CB 1.445 39.200 38.000 -0.408 0.000 1.238 154 I HN 1.033 nan 8.210 nan 0.000 0.445 155 A N 4.726 127.497 122.820 -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 -0.039 0.000 2.566 156 A HA 0.452 4.772 4.320 0.000 0.000 0.245 156 A C 1.622 179.191 177.584 -0.024 0.000 1.056 156 A CA 0.960 52.990 52.037 -0.011 0.000 0.757 156 A CB -1.116 17.910 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 0.564 175.431 174.900 -0.055 0.000 0.982 157 G CA 0.570 45.643 45.100 -0.044 0.000 0.632 157 G HN 2.180 nan 8.290 nan 0.000 0.529 158 A N -0.484 122.296 122.820 -0.068 0.000 2.264 158 A HA 0.846 5.166 4.320 0.000 0.000 0.304 158 A C 0.258 177.787 177.584 -0.092 0.000 1.100 158 A CA 0.683 52.678 52.037 -0.070 0.000 0.839 158 A CB 1.053 20.014 19.000 -0.066 0.000 1.121 158 A HN 0.709 nan 8.150 nan 0.000 0.496 159 T N 0.533 115.043 114.554 -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 0.056 62.112 62.100 -0.074 0.000 0.960 159 T CB 1.497 70.337 68.868 -0.047 0.000 0.948 159 T HN 1.044 nan 8.240 nan 0.000 0.438 160 G N 1.906 110.664 108.800 -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 -0.880 174.037 174.900 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 0.641 120.873 120.200 0.053 0.000 2.158 161 E HA 0.477 4.827 4.350 0.000 0.000 0.271 161 E C -0.907 175.754 176.600 0.100 0.000 0.911 161 E CA -0.515 55.927 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 1.414 122.710 121.223 0.121 0.000 2.341 162 L HA 0.538 4.878 4.340 0.000 0.000 0.267 162 L C 0.056 176.990 176.870 0.107 0.000 1.009 162 L CA -0.469 54.450 54.840 0.133 0.000 0.819 162 L CB 2.102 44.272 42.059 0.185 0.000 1.323 162 L HN 0.328 nan 8.230 nan 0.000 0.425 163 T N 2.236 116.848 114.554 0.096 0.000 2.921 163 T HA 0.736 5.086 4.350 0.000 0.000 0.297 163 T C -1.092 173.654 174.700 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 70.575 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 -0.078 0.000 1.192 164 M CA -0.758 54.532 55.300 -0.017 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 -1.529 174.415 175.900 0.073 0.000 0.976 165 Y CA -0.330 57.851 58.100 0.135 0.000 1.044 165 Y CB 2.062 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 1.205 121.800 120.300 0.491 0.000 2.477 166 Y HA 0.284 4.834 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 2.038 40.562 38.460 0.107 0.000 1.245 166 Y HN 0.644 nan 8.280 nan 0.000 0.455 167 W N 5.003 126.387 121.300 0.139 0.000 2.361 167 W HA 0.666 5.326 4.660 0.000 0.000 0.314 167 W C -1.902 174.640 176.519 0.040 0.000 1.041 167 W CA -1.021 56.397 57.345 0.121 0.000 1.241 167 W CB 1.453 30.943 29.460 0.050 0.000 1.279 167 W HN 0.310 nan 8.180 nan 0.000 0.436 168 V N 9.395 129.022 119.914 -0.479 0.000 2.334 168 V HA 0.190 4.310 4.120 0.000 0.000 0.267 168 V C -1.587 174.013 176.094 -0.822 0.000 1.040 168 V CA -1.521 60.511 62.300 -0.448 0.000 0.866 168 V CB 0.941 32.632 31.823 -0.222 0.000 1.019 168 V HN 0.356 nan 8.190 nan 0.000 0.468 169 P HA 0.393 nan 4.420 nan 0.000 0.286 169 P C 0.035 177.232 177.300 -0.172 0.000 1.261 169 P CA -0.311 62.624 63.100 -0.275 0.000 0.821 169 P CB 2.528 34.387 31.700 0.266 0.000 1.013 170 L N 1.305 122.469 121.223 -0.098 0.000 2.675 170 L HA 0.324 4.664 4.340 0.000 0.000 0.178 170 L C 1.362 178.362 176.870 0.216 0.000 1.135 170 L CA 0.100 54.900 54.840 -0.066 0.000 0.855 170 L CB -0.780 41.105 42.059 -0.291 0.000 1.235 170 L HN 0.325 nan 8.230 nan 0.000 0.499 171 A N -0.907 122.009 122.820 0.160 0.000 2.445 171 A HA -0.014 4.306 4.320 0.000 0.000 0.242 171 A C 0.524 178.262 177.584 0.256 0.000 1.075 171 A CA 0.026 52.179 52.037 0.193 0.000 0.777 171 A CB -0.015 19.061 19.000 0.127 0.000 1.013 171 A HN 0.361 nan 8.150 nan 0.000 0.493 172 Y N 2.250 122.541 120.300 -0.016 0.000 2.181 172 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 172 Y C 1.275 177.128 175.900 -0.079 0.000 1.146 172 Y CA 1.786 59.704 58.100 -0.304 0.000 1.164 172 Y CB 0.021 38.328 38.460 -0.256 0.000 0.982 172 Y HN 0.878 nan 8.280 nan 0.000 0.515 173 S N -2.422 113.255 115.700 -0.038 0.000 2.790 173 S HA 0.269 4.739 4.470 0.000 0.000 0.292 173 S C 0.346 174.929 174.600 -0.029 0.000 1.197 173 S CA -0.623 57.512 58.200 -0.109 0.000 0.851 173 S CB 1.080 64.200 63.200 -0.133 0.000 1.217 173 S HN 0.082 nan 8.310 nan 0.000 0.526 174 E N 1.097 121.250 120.200 -0.077 0.000 2.274 174 E HA 0.002 4.352 4.350 0.000 0.000 0.194 174 E C 1.690 178.263 176.600 -0.045 0.000 0.996 174 E CA 1.815 58.172 56.400 -0.073 0.000 0.840 174 E CB -0.319 29.309 29.700 -0.120 0.000 0.772 174 E HN 0.847 nan 8.360 nan 0.000 0.491 175 T N -2.438 112.101 114.554 -0.025 0.000 2.985 175 T HA 0.057 4.407 4.350 0.000 0.000 0.254 175 T C 0.445 175.153 174.700 0.013 0.000 1.021 175 T CA -0.307 61.786 62.100 -0.012 0.000 0.957 175 T CB 0.440 69.300 68.868 -0.014 0.000 1.047 175 T HN -0.208 nan 8.240 nan 0.000 0.511 176 D N 1.199 121.630 120.400 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 0.064 0.000 1.088 176 D CA -0.670 53.371 54.000 0.069 0.000 0.854 176 D CB 1.020 41.924 40.800 0.174 0.000 1.076 176 D HN 0.216 nan 8.370 nan 0.000 0.533 177 L N 2.492 123.724 121.223 0.016 0.000 2.627 177 L HA 0.085 4.425 4.340 0.000 0.000 0.233 177 L C 0.776 177.645 176.870 -0.000 0.000 1.144 177 L CA 0.161 55.011 54.840 0.017 0.000 0.892 177 L CB -0.345 41.715 42.059 0.001 0.000 1.039 177 L HN 0.254 nan 8.230 nan 0.000 0.442 178 T N 0.861 115.382 114.554 -0.056 0.000 2.871 178 T HA 0.226 4.576 4.350 0.000 0.000 0.296 178 T C 1.260 175.952 174.700 -0.013 0.000 0.998 178 T CA 1.056 63.052 62.100 -0.173 0.000 1.162 178 T CB 0.843 69.398 68.868 -0.523 0.000 0.947 178 T HN 0.632 nan 8.240 nan 0.000 0.536 179 G N 2.048 110.867 108.800 0.033 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 0.190 0.000 0.984 179 G CA -0.030 45.191 45.100 0.202 0.000 0.633 179 G HN 1.159 nan 8.290 nan 0.000 0.525 180 A N -0.474 122.409 122.820 0.106 0.000 2.386 180 A HA 0.650 4.970 4.320 0.000 0.000 0.246 180 A C 0.404 178.030 177.584 0.070 0.000 1.089 180 A CA 0.746 52.819 52.037 0.061 0.000 0.790 180 A CB 0.874 19.896 19.000 0.037 0.000 1.042 180 A HN 1.195 nan 8.150 nan 0.000 0.497 181 V N 1.877 121.809 119.914 0.030 0.000 2.448 181 V HA 0.289 4.409 4.120 0.000 0.000 0.295 181 V C -0.474 175.651 176.094 0.052 0.000 1.025 181 V CA -0.509 61.829 62.300 0.063 0.000 0.859 181 V CB 1.341 33.200 31.823 0.059 0.000 0.988 181 V HN 0.767 nan 8.190 nan 0.000 0.431 182 L N 5.177 126.438 121.223 0.063 0.000 2.325 182 L HA 0.588 4.928 4.340 0.000 0.000 0.284 182 L C 0.869 177.774 176.870 0.058 0.000 1.089 182 L CA 0.710 55.579 54.840 0.048 0.000 0.836 182 L CB 0.990 43.082 42.059 0.055 0.000 1.184 182 L HN 0.748 nan 8.230 nan 0.000 0.444 183 A N 3.278 126.122 122.820 0.040 0.000 2.469 183 A HA 0.213 4.533 4.320 0.000 0.000 0.245 183 A C 1.292 178.893 177.584 0.028 0.000 1.221 183 A CA -0.134 51.927 52.037 0.039 0.000 0.946 183 A CB -0.257 18.763 19.000 0.034 0.000 1.049 183 A HN 0.732 nan 8.150 nan 0.000 0.529 184 N N -0.109 118.612 118.700 0.035 0.000 2.520 184 N HA -0.069 4.671 4.740 0.000 0.000 0.185 184 N C 1.008 176.569 175.510 0.085 0.000 1.068 184 N CA 1.143 54.230 53.050 0.061 0.000 0.911 184 N CB 0.272 38.810 38.487 0.085 0.000 0.961 184 N HN 0.287 nan 8.380 nan 0.000 0.446 185 V N 0.485 120.448 119.914 0.081 0.000 3.271 185 V HA 0.317 4.437 4.120 0.000 0.000 0.327 185 V C -2.446 173.682 176.094 0.058 0.000 1.389 185 V CA -0.465 61.884 62.300 0.082 0.000 1.156 185 V CB -0.344 31.538 31.823 0.098 0.000 1.103 185 V HN 0.127 nan 8.190 nan 0.000 0.453 186 P HA 0.223 nan 4.420 nan 0.000 0.400 186 P C -0.592 176.724 177.300 0.027 0.000 1.528 186 P CA -0.390 62.731 63.100 0.034 0.000 1.457 186 P CB 1.670 33.392 31.700 0.037 0.000 2.968 187 Q N -0.198 119.613 119.800 0.018 0.000 2.364 187 Q HA 0.030 4.370 4.340 0.000 0.000 0.207 187 Q C 0.956 176.959 176.000 0.006 0.000 0.970 187 Q CA 0.696 56.505 55.803 0.011 0.000 0.888 187 Q CB 0.075 28.818 28.738 0.008 0.000 0.951 187 Q HN 0.457 nan 8.270 nan 0.000 0.469 188 S N 1.800 117.504 115.700 0.006 0.000 2.544 188 S HA 0.005 4.475 4.470 0.000 0.000 0.290 188 S C -0.018 174.578 174.600 -0.005 0.000 1.276 188 S CA -0.373 57.826 58.200 -0.003 0.000 1.075 188 S CB 0.292 63.493 63.200 0.002 0.000 0.849 188 S HN 0.223 nan 8.310 nan 0.000 0.494 189 K N 4.326 124.713 120.400 -0.021 0.000 2.202 189 K HA 0.280 4.600 4.320 0.000 0.000 0.264 189 K C -0.112 176.461 176.600 -0.046 0.000 1.010 189 K CA -0.591 55.680 56.287 -0.027 0.000 0.940 189 K CB 0.540 33.018 32.500 -0.038 0.000 0.983 189 K HN 0.615 nan 8.250 nan 0.000 0.475 190 Q N 1.097 120.876 119.800 -0.035 0.000 2.212 190 Q HA 0.324 4.664 4.340 0.000 0.000 0.238 190 Q C -0.770 175.147 176.000 -0.137 0.000 0.955 190 Q CA -0.718 55.032 55.803 -0.088 0.000 0.906 190 Q CB 1.519 30.287 28.738 0.049 0.000 1.215 190 Q HN 0.462 nan 8.270 nan 0.000 0.478 191 R N 1.219 121.571 120.500 -0.246 0.000 2.483 191 R HA 0.379 4.719 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 55.258 56.100 -0.176 0.000 0.881 191 R CB 1.190 31.402 30.300 -0.146 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 -0.256 54.468 54.840 -0.194 0.000 0.854 192 L CB 0.807 42.603 42.059 -0.438 0.000 1.226 192 L HN 0.397 nan 8.230 nan 0.000 0.429 193 K N 6.143 126.474 120.400 -0.114 0.000 2.201 193 K HA 0.597 4.917 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 -0.408 55.808 56.287 -0.117 0.000 0.909 193 K CB 1.343 33.817 32.500 -0.044 0.000 1.062 193 K HN 0.541 nan 8.250 nan 0.000 0.465 194 L N 2.474 123.550 121.223 -0.244 0.000 2.381 194 L HA 0.359 4.699 4.340 0.000 0.000 0.274 194 L C -0.432 176.202 176.870 -0.394 0.000 0.988 194 L CA -0.621 53.955 54.840 -0.440 0.000 0.824 194 L CB 1.932 43.591 42.059 -0.668 0.000 1.263 194 L HN 0.649 nan 8.230 nan 0.000 0.410 195 E N 3.213 123.161 120.200 -0.420 0.000 2.129 195 E HA 0.449 4.799 4.350 0.000 0.000 0.268 195 E C -1.300 175.123 176.600 -0.296 0.000 0.900 195 E CA -0.608 55.651 56.400 -0.235 0.000 0.755 195 E CB 1.029 30.646 29.700 -0.139 0.000 1.117 195 E HN 0.300 nan 8.360 nan 0.000 0.410 196 F N 1.904 121.866 119.950 0.021 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 57.492 58.000 0.063 0.000 1.109 196 F CB 0.836 39.968 39.000 0.219 0.000 1.262 196 F HN 0.507 nan 8.300 nan 0.000 0.534 197 A N 1.660 124.626 122.820 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 -0.164 51.975 52.037 0.170 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 -0.711 118.101 118.700 0.188 0.000 3.102 198 N HA 0.255 4.995 4.740 0.000 0.000 0.299 198 N C -0.119 175.641 175.510 0.415 0.000 1.482 198 N CA -0.821 52.368 53.050 0.231 0.000 0.785 198 N CB 0.351 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 -0.566 118.402 118.700 0.446 0.000 2.520 199 N HA -0.037 4.703 4.740 0.000 0.000 0.185 199 N C -0.027 175.695 175.510 0.352 0.000 1.068 199 N CA 0.668 54.020 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 -1.024 117.813 118.700 0.230 0.000 2.388 200 N HA -0.025 4.715 4.740 0.000 0.000 0.176 200 N C 1.504 177.084 175.510 0.117 0.000 1.062 200 N CA 0.802 53.952 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 -2.847 111.760 114.554 0.088 0.000 3.000 201 T HA 0.310 4.660 4.350 0.000 0.000 0.248 201 T C 1.851 176.516 174.700 -0.057 0.000 1.034 201 T CA 0.160 62.288 62.100 0.046 0.000 1.060 201 T CB 0.096 69.011 68.868 0.078 0.000 0.983 201 T HN 0.039 nan 8.240 nan 0.000 0.482 202 A N 0.808 123.483 122.820 -0.242 0.000 2.066 202 A HA 0.408 4.728 4.320 0.000 0.000 0.218 202 A C 0.290 177.369 177.584 -0.841 0.000 1.157 202 A CA 0.179 51.837 52.037 -0.631 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 -0.855 119.154 119.950 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 2.209 125.140 122.820 0.186 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 0.097 0.000 1.195 204 A CA -0.632 51.471 52.037 0.110 0.000 0.826 204 A CB 0.679 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 1.800 124.665 122.820 0.076 0.000 2.366 205 A HA 0.525 4.845 4.320 0.000 0.000 0.249 205 A C 0.431 178.034 177.584 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 1.214 nan 8.150 nan 0.000 0.491 206 V N 1.373 121.296 119.914 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 1.855 64.161 62.300 0.009 0.000 1.161 206 V CB 0.015 31.837 31.823 -0.002 0.000 0.916 206 V HN 1.982 nan 8.190 nan 0.000 0.490 207 G N 3.133 111.939 108.800 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 0.289 45.392 45.100 0.006 0.000 0.625 207 G HN 1.524 nan 8.290 nan 0.000 0.527 208 A N -0.234 122.598 122.820 0.020 0.000 2.264 208 A HA 0.674 4.994 4.320 0.000 0.000 0.304 208 A C 0.472 178.074 177.584 0.030 0.000 1.100 208 A CA 0.021 52.073 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 0.037 0.000 2.452 209 N HA 0.137 4.877 4.740 0.000 0.000 0.266 209 N C -1.778 173.757 175.510 0.040 0.000 1.209 209 N CA -1.280 51.806 53.050 0.061 0.000 0.929 209 N CB 1.006 39.532 38.487 0.066 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 1.505 178.637 177.300 -0.281 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 -0.141 0.000 1.231 211 L N 1.553 122.628 121.223 -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 -0.458 0.000 0.773 211 L CB -0.882 41.150 42.059 -0.045 0.000 0.892 211 L HN -0.119 nan 8.230 nan 0.000 0.436 212 E N -0.008 120.154 120.200 -0.063 0.000 2.474 212 E HA 0.288 4.638 4.350 0.000 0.000 0.195 212 E C 0.686 177.307 176.600 0.036 0.000 1.039 212 E CA 0.574 57.021 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 0.749 123.539 122.820 -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 -1.565 118.951 120.570 -0.090 0.000 3.039 214 I HA 0.120 4.290 4.170 0.000 0.000 0.270 214 I C -0.354 175.577 176.117 -0.309 0.000 1.150 214 I CA 0.658 61.873 61.300 -0.142 0.000 1.448 214 I CB -0.011 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 0.345 120.666 120.300 0.035 0.000 2.499 215 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 215 Y C -0.239 175.716 175.900 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 40.330 38.460 0.179 0.000 1.245 215 Y HN -0.062 nan 8.280 nan 0.000 0.461 216 Q N 1.306 121.230 119.800 0.206 0.000 2.359 216 Q HA 0.771 5.111 4.340 0.000 0.000 0.274 216 Q C -0.978 175.079 176.000 0.095 0.000 1.074 216 Q CA -0.641 55.234 55.803 0.120 0.000 0.810 216 Q CB 2.694 31.458 28.738 0.044 0.000 1.342 216 Q HN 0.970 nan 8.270 nan 0.000 0.427 217 G N 0.341 109.172 108.800 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 -0.836 121.928 122.820 -0.093 0.000 2.024 218 A HA 0.291 4.611 4.320 0.000 0.000 0.220 218 A C 2.282 179.675 177.584 -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 1.268 176.075 174.900 -0.155 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 1.453 124.221 122.820 -0.087 0.000 1.892 220 A HA 0.103 4.423 4.320 0.000 0.000 0.218 220 A C 2.772 180.347 177.584 -0.016 0.000 1.188 220 A CA 2.234 54.261 52.037 -0.017 0.000 0.631 220 A CB -0.736 18.317 19.000 0.088 0.000 0.822 220 A HN 0.805 nan 8.150 nan 0.000 0.447 221 A N -0.641 122.198 122.820 0.030 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.347 178.937 177.584 0.011 0.000 1.165 221 A CA 1.809 53.876 52.037 0.050 0.000 0.645 221 A CB -0.358 18.684 19.000 0.071 0.000 0.807 221 A HN 0.489 nan 8.150 nan 0.000 0.453 222 D N -1.238 119.160 120.400 -0.003 0.000 2.424 222 D HA 0.199 4.839 4.640 0.000 0.000 0.220 222 D C -0.359 175.825 176.300 -0.194 0.000 1.150 222 D CA -0.043 53.926 54.000 -0.052 0.000 0.831 222 D CB -0.098 40.710 40.800 0.013 0.000 0.981 222 D HN 0.291 nan 8.370 nan 0.000 0.500 223 C N 1.539 120.599 119.300 -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 -0.797 0.000 2.312 223 C CB 0.878 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 55.589 56.400 -0.210 0.000 0.800 224 E CB 0.624 30.300 29.700 -0.039 0.000 1.276 224 E HN 0.401 nan 8.360 nan 0.000 0.452 225 F N 1.463 121.531 119.950 0.198 0.000 2.427 225 F HA 0.156 4.683 4.527 0.000 0.000 0.352 225 F C 1.782 177.604 175.800 0.036 0.000 1.100 225 F CA 0.047 58.130 58.000 0.139 0.000 1.191 225 F CB 1.440 40.512 39.000 0.121 0.000 1.128 225 F HN 0.764 nan 8.300 nan 0.000 0.533 226 E N 2.423 122.733 120.200 0.183 0.000 2.076 226 E HA -0.047 4.303 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 0.891 57.341 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 -1.013 119.223 120.200 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 55.640 56.400 -0.120 0.000 0.873 227 E CB 0.542 30.163 29.700 -0.132 0.000 1.294 227 E HN 0.045 nan 8.360 nan 0.000 0.435 228 I N 0.955 121.157 120.570 -0.613 0.000 2.647 228 I HA 0.565 4.735 4.170 0.000 0.000 0.295 228 I C -0.899 174.791 176.117 -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 39.532 38.000 -1.143 0.000 1.239 228 I HN 0.562 nan 8.210 nan 0.000 0.421 229 S N 4.173 119.651 115.700 -0.370 0.000 2.549 229 S HA 0.782 5.252 4.470 0.000 0.000 0.280 229 S C -1.592 172.946 174.600 -0.104 0.000 1.109 229 S CA -0.435 57.609 58.200 -0.261 0.000 0.905 229 S CB 1.447 64.534 63.200 -0.189 0.000 1.081 229 S HN 0.483 nan 8.310 nan 0.000 0.477 230 Y N -0.179 120.037 120.300 -0.140 0.000 2.562 230 Y HA 0.828 5.378 4.550 0.000 0.000 0.345 230 Y C -0.868 175.006 175.900 -0.044 0.000 1.045 230 Y CA -0.841 57.236 58.100 -0.038 0.000 1.028 230 Y CB 1.409 39.915 38.460 0.077 0.000 1.297 230 Y HN 0.436 nan 8.280 nan 0.000 0.463 231 T N 2.890 117.557 114.554 0.188 0.000 2.928 231 T HA 0.537 4.887 4.350 0.000 0.000 0.296 231 T C -1.449 173.334 174.700 0.140 0.000 1.000 231 T CA -0.654 61.469 62.100 0.038 0.000 0.989 231 T CB 1.528 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 4.068 124.037 119.914 0.092 0.000 2.398 232 V HA 0.488 4.608 4.120 0.000 0.000 0.286 232 V C -1.148 174.980 176.094 0.055 0.000 1.026 232 V CA -0.767 61.630 62.300 0.161 0.000 0.868 232 V CB 0.904 32.823 31.823 0.160 0.000 0.982 232 V HN 0.818 nan 8.190 nan 0.000 0.443 233 Y N 2.973 123.455 120.300 0.303 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 2.163 122.230 119.800 0.444 0.000 2.271 234 Q HA 0.443 4.783 4.340 0.000 0.000 0.258 234 Q C -0.886 175.281 176.000 0.279 0.000 0.936 234 Q CA -0.572 55.410 55.803 0.298 0.000 0.909 234 Q CB 1.324 30.265 28.738 0.338 0.000 1.253 234 Q HN 0.653 nan 8.270 nan 0.000 0.440 235 S N 4.387 120.155 115.700 0.113 0.000 2.433 235 S HA 0.621 5.091 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 0.227 63.624 63.200 0.328 0.000 0.992 235 S HN 0.572 nan 8.310 nan 0.000 0.469 236 Y N 2.082 122.382 120.300 -0.001 0.000 2.689 236 Y HA 0.727 5.277 4.550 0.000 0.000 0.333 236 Y C -1.810 174.088 175.900 -0.005 0.000 1.190 236 Y CA -1.584 56.503 58.100 -0.023 0.000 1.063 236 Y CB 0.885 39.331 38.460 -0.024 0.000 1.294 236 Y HN 0.414 nan 8.280 nan 0.000 0.466 237 L N 2.400 123.702 121.223 0.132 0.000 2.313 237 L HA 0.478 4.818 4.340 0.000 0.000 0.283 237 L C -0.856 176.110 176.870 0.159 0.000 1.013 237 L CA -0.571 54.292 54.840 0.037 0.000 0.816 237 L CB 1.441 43.504 42.059 0.008 0.000 1.236 237 L HN 0.689 nan 8.230 nan 0.000 0.419 238 D N 1.805 122.278 120.400 0.121 0.000 2.449 238 D HA 0.237 4.877 4.640 0.000 0.000 0.250 238 D C -0.342 176.020 176.300 0.103 0.000 1.050 238 D CA -0.016 54.090 54.000 0.178 0.000 1.024 238 D CB 1.429 42.371 40.800 0.236 0.000 1.218 238 D HN 0.362 nan 8.370 nan 0.000 0.566 239 Q N 0.162 120.016 119.800 0.089 0.000 2.470 239 Q HA -0.172 4.168 4.340 0.000 0.000 0.294 239 Q C -0.481 175.535 176.000 0.028 0.000 1.356 239 Q CA 0.363 56.207 55.803 0.069 0.000 0.805 239 Q CB -1.842 26.945 28.738 0.083 0.000 1.157 239 Q HN 0.470 nan 8.270 nan 0.000 0.431 240 L N 2.003 123.195 121.223 -0.052 0.000 2.490 240 L HA 0.119 4.459 4.340 0.000 0.000 0.274 240 L C -1.055 175.788 176.870 -0.043 0.000 1.201 240 L CA -1.092 53.656 54.840 -0.153 0.000 0.869 240 L CB -0.207 41.553 42.059 -0.498 0.000 1.123 240 L HN 0.010 nan 8.230 nan 0.000 0.484 241 P HA 0.139 nan 4.420 nan 0.000 0.271 241 P C -0.822 176.572 177.300 0.157 0.000 1.216 241 P CA -0.178 62.963 63.100 0.068 0.000 0.771 241 P CB 1.388 33.112 31.700 0.041 0.000 0.864 242 V N 2.465 122.484 119.914 0.174 0.000 2.667 242 V HA 0.770 4.890 4.120 0.000 0.000 0.308 242 V C 0.890 177.044 176.094 0.100 0.000 1.048 242 V CA -0.193 62.222 62.300 0.191 0.000 0.928 242 V CB 1.750 33.668 31.823 0.160 0.000 1.004 242 V HN 0.899 nan 8.190 nan 0.000 0.444 243 G N 1.195 110.043 108.800 0.080 0.000 3.222 243 G HA2 0.387 4.347 3.960 0.000 0.000 0.263 243 G HA3 0.387 4.347 3.960 0.000 0.000 0.263 243 G C -0.027 174.891 174.900 0.029 0.000 1.312 243 G CA -0.364 44.765 45.100 0.049 0.000 0.934 243 G HN 0.534 nan 8.290 nan 0.000 0.577 244 Q N -0.272 119.540 119.800 0.020 0.000 2.500 244 Q HA -0.036 4.304 4.340 0.000 0.000 0.213 244 Q C 1.351 177.355 176.000 0.006 0.000 0.974 244 Q CA 0.768 56.577 55.803 0.010 0.000 0.918 244 Q CB 0.105 28.849 28.738 0.009 0.000 0.980 244 Q HN 0.339 nan 8.270 nan 0.000 0.505 245 N N -0.704 118.003 118.700 0.012 0.000 2.388 245 N HA 0.112 4.852 4.740 0.000 0.000 0.176 245 N C 0.629 176.138 175.510 -0.002 0.000 1.062 245 N CA 0.998 54.055 53.050 0.010 0.000 0.895 245 N CB 1.156 39.656 38.487 0.022 0.000 1.018 245 N HN 0.286 nan 8.380 nan 0.000 0.456 246 G N -0.048 108.752 108.800 0.001 0.000 2.443 246 G HA2 -0.216 3.744 3.960 0.000 0.000 0.209 246 G HA3 -0.216 3.744 3.960 0.000 0.000 0.209 246 G C -0.885 174.061 174.900 0.077 0.000 1.176 246 G CA -0.815 44.268 45.100 -0.029 0.000 1.074 246 G HN 0.171 nan 8.290 nan 0.000 0.577 247 Y N 0.818 121.129 120.300 0.018 0.000 2.805 247 Y HA 0.224 4.774 4.550 0.000 0.000 0.331 247 Y C 1.446 177.357 175.900 0.018 0.000 1.241 247 Y CA -0.109 58.003 58.100 0.021 0.000 1.546 247 Y CB 0.160 38.634 38.460 0.024 0.000 1.248 247 Y HN 0.282 nan 8.280 nan 0.000 0.559 248 I N 6.727 127.407 120.570 0.183 0.000 2.308 248 I HA 0.122 4.292 4.170 0.000 0.000 0.293 248 I C -0.474 175.677 176.117 0.057 0.000 1.078 248 I CA 0.269 61.623 61.300 0.091 0.000 1.292 248 I CB 0.052 38.089 38.000 0.062 0.000 1.423 248 I HN 0.365 nan 8.210 nan 0.000 0.493 249 L N 8.622 129.877 121.223 0.053 0.000 2.401 249 L HA 0.510 4.850 4.340 0.000 0.000 0.266 249 L C -2.420 174.460 176.870 0.016 0.000 0.991 249 L CA -1.877 52.980 54.840 0.028 0.000 0.818 249 L CB 2.525 44.610 42.059 0.045 0.000 1.321 249 L HN 0.344 nan 8.230 nan 0.000 0.413 250 P HA 0.167 nan 4.420 nan 0.000 0.273 250 P C 0.646 177.941 177.300 -0.008 0.000 1.428 250 P CA -0.234 62.861 63.100 -0.009 0.000 0.995 250 P CB 0.656 32.344 31.700 -0.021 0.000 1.286 251 L N 2.679 123.901 121.223 -0.002 0.000 2.131 251 L HA -0.155 4.185 4.340 0.000 0.000 0.210 251 L C 2.369 179.231 176.870 -0.013 0.000 1.092 251 L CA 1.303 56.144 54.840 0.002 0.000 0.759 251 L CB -0.520 41.544 42.059 0.008 0.000 0.903 251 L HN 0.279 nan 8.230 nan 0.000 0.435 252 I N -0.427 120.123 120.570 -0.032 0.000 2.233 252 I HA -0.232 3.938 4.170 0.000 0.000 0.243 252 I C 2.110 178.180 176.117 -0.078 0.000 1.093 252 I CA 1.005 62.271 61.300 -0.057 0.000 1.380 252 I CB -0.418 37.538 38.000 -0.074 0.000 1.067 252 I HN 0.200 nan 8.210 nan 0.000 0.413 253 D N 1.338 121.691 120.400 -0.079 0.000 2.106 253 D HA -0.177 4.463 4.640 0.000 0.000 0.191 253 D C 2.193 178.467 176.300 -0.043 0.000 0.997 253 D CA 1.478 55.425 54.000 -0.088 0.000 0.834 253 D CB -0.397 40.367 40.800 -0.060 0.000 0.956 253 D HN 0.276 nan 8.370 nan 0.000 0.448 254 L N 0.407 121.624 121.223 -0.010 0.000 2.465 254 L HA -0.016 4.324 4.340 0.000 0.000 0.224 254 L C 1.710 178.602 176.870 0.037 0.000 1.145 254 L CA 0.737 55.593 54.840 0.027 0.000 0.834 254 L CB -0.241 41.838 42.059 0.033 0.000 0.944 254 L HN 0.034 nan 8.230 nan 0.000 0.451 255 S N -3.013 112.692 115.700 0.009 0.000 2.568 255 S HA 0.152 4.622 4.470 0.000 0.000 0.232 255 S C 0.565 175.159 174.600 -0.009 0.000 0.975 255 S CA -0.536 57.671 58.200 0.012 0.000 0.949 255 S CB 0.078 63.282 63.200 0.006 0.000 0.829 255 S HN 0.111 nan 8.310 nan 0.000 0.479 256 T N 2.745 117.281 114.554 -0.030 0.000 2.855 256 T HA 0.602 4.952 4.350 0.000 0.000 0.281 256 T C -0.607 174.084 174.700 -0.015 0.000 1.007 256 T CA -0.615 61.449 62.100 -0.062 0.000 1.009 256 T CB 1.406 70.162 68.868 -0.185 0.000 0.983 256 T HN 0.240 nan 8.240 nan 0.000 0.455 257 L N 2.952 124.167 121.223 -0.013 0.000 2.295 257 L HA 0.505 4.845 4.340 0.000 0.000 0.285 257 L C -1.027 175.934 176.870 0.151 0.000 1.035 257 L CA -1.130 53.686 54.840 -0.040 0.000 0.806 257 L CB 0.874 42.790 42.059 -0.238 0.000 1.214 257 L HN 0.628 nan 8.230 nan 0.000 0.426 258 Y N 4.072 124.431 120.300 0.097 0.000 2.388 258 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 258 Y C -0.928 174.928 175.900 -0.074 0.000 0.963 258 Y CA -1.135 57.073 58.100 0.180 0.000 1.240 258 Y CB 0.654 39.357 38.460 0.406 0.000 1.118 258 Y HN 0.530 nan 8.280 nan 0.000 0.484 259 N N 5.864 124.118 118.700 -0.743 0.000 2.312 259 N HA 0.572 5.312 4.740 0.000 0.000 0.296 259 N C -1.521 173.471 175.510 -0.863 0.000 1.193 259 N CA -0.660 51.893 53.050 -0.829 0.000 0.773 259 N CB 2.369 40.362 38.487 -0.823 0.000 1.435 259 N HN 0.568 nan 8.380 nan 0.000 0.484 260 L N 0.494 121.420 121.223 -0.494 0.000 2.346 260 L HA 0.585 4.925 4.340 0.000 0.000 0.276 260 L C 0.017 176.882 176.870 -0.008 0.000 1.006 260 L CA -0.546 54.179 54.840 -0.191 0.000 0.817 260 L CB 1.715 43.649 42.059 -0.209 0.000 1.272 260 L HN 0.380 nan 8.230 nan 0.000 0.421 261 E N 2.077 122.409 120.200 0.220 0.000 2.390 261 E HA 0.343 4.693 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 33.002 29.700 0.354 0.000 1.251 261 E HN 0.669 nan 8.360 nan 0.000 0.450 262 N N -0.007 118.726 118.700 0.054 0.000 2.453 262 N HA 0.566 5.306 4.740 0.000 0.000 0.290 262 N C -1.086 174.462 175.510 0.063 0.000 1.250 262 N CA -0.610 52.401 53.050 -0.066 0.000 0.815 262 N CB 1.852 40.201 38.487 -0.230 0.000 1.381 262 N HN 0.472 nan 8.380 nan 0.000 0.510 263 S N -1.993 113.745 115.700 0.062 0.000 2.615 263 S HA 0.863 5.333 4.470 0.000 0.000 0.269 263 S C -1.655 173.011 174.600 0.111 0.000 1.161 263 S CA -0.901 57.368 58.200 0.115 0.000 0.817 263 S CB 1.098 64.408 63.200 0.182 0.000 1.131 263 S HN 1.091 nan 8.310 nan 0.000 0.467 264 A N 0.868 123.762 122.820 0.123 0.000 2.414 264 A HA 0.840 5.160 4.320 0.000 0.000 0.306 264 A C -1.156 176.516 177.584 0.146 0.000 1.054 264 A CA -0.683 51.438 52.037 0.140 0.000 0.724 264 A CB 1.606 20.688 19.000 0.137 0.000 1.267 264 A HN 0.689 nan 8.150 nan 0.000 0.418 265 Q N 0.095 120.006 119.800 0.185 0.000 2.372 265 Q HA 0.726 5.066 4.340 0.000 0.000 0.273 265 Q C -0.700 175.470 176.000 0.283 0.000 1.078 265 Q CA -0.598 55.361 55.803 0.260 0.000 0.806 265 Q CB 2.518 31.457 28.738 0.336 0.000 1.332 265 Q HN 1.084 nan 8.270 nan 0.000 0.435 266 A N -0.437 122.555 122.820 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 0.117 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 -0.000 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 -0.397 174.487 174.900 -0.027 0.000 1.023 267 G CA -0.078 45.081 45.100 0.098 0.000 0.688 267 G HN 0.780 nan 8.290 nan 0.000 0.499 268 L N 1.382 122.365 121.223 -0.401 0.000 2.397 268 L HA 0.683 5.023 4.340 0.000 0.000 0.271 268 L C 0.585 177.358 176.870 -0.161 0.000 1.148 268 L CA 0.296 54.864 54.840 -0.454 0.000 0.825 268 L CB 1.444 43.110 42.059 -0.656 0.000 1.117 268 L HN 0.162 nan 8.230 nan 0.000 0.456 269 T N 2.407 116.903 114.554 -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 1.920 70.781 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 0.440 63.515 63.100 -0.042 0.000 0.760 270 P CB 0.146 31.831 31.700 -0.025 0.000 0.783 271 N N -0.897 117.763 118.700 -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 0.756 53.768 53.050 -0.063 0.000 0.786 271 N CB -1.649 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 0.919 120.796 119.914 -0.062 0.000 2.555 272 V HA 0.233 4.353 4.120 0.000 0.000 0.302 272 V C 0.090 176.157 176.094 -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 3.313 123.699 120.400 -0.025 0.000 2.434 273 D HA 0.126 4.766 4.640 0.000 0.000 0.252 273 D C -0.571 175.748 176.300 0.031 0.000 1.185 273 D CA 0.495 54.477 54.000 -0.030 0.000 0.886 273 D CB 0.416 41.222 40.800 0.011 0.000 1.148 273 D HN 0.341 nan 8.370 nan 0.000 0.483 274 F N 3.596 123.455 119.950 -0.152 0.000 2.385 274 F HA 0.325 4.852 4.527 0.000 0.000 0.360 274 F C -0.716 175.030 175.800 -0.091 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 -0.167 0.000 1.150 274 F HN -0.001 nan 8.300 nan 0.000 0.472 275 V N 6.966 126.613 119.914 -0.445 0.000 2.384 275 V HA 0.395 4.515 4.120 0.000 0.000 0.287 275 V C -0.567 175.277 176.094 -0.416 0.000 1.020 275 V CA -0.893 61.219 62.300 -0.313 0.000 0.850 275 V CB 1.415 33.134 31.823 -0.175 0.000 0.987 275 V HN 0.492 nan 8.190 nan 0.000 0.436 276 V N 5.463 125.231 119.914 -0.245 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 -0.221 0.000 1.021 276 V CA -0.591 61.577 62.300 -0.221 0.000 0.838 276 V CB 1.087 32.846 31.823 -0.108 0.000 0.999 276 V HN 0.926 nan 8.190 nan 0.000 0.447 277 Q N 3.220 122.901 119.800 -0.198 0.000 2.352 277 Q HA 0.343 4.683 4.340 0.000 0.000 0.260 277 Q C -1.146 174.610 176.000 -0.407 0.000 0.976 277 Q CA -0.019 55.655 55.803 -0.214 0.000 0.881 277 Q CB 0.977 29.647 28.738 -0.114 0.000 1.235 277 Q HN 0.655 nan 8.270 nan 0.000 0.419 278 Y N 0.207 120.256 120.300 -0.419 0.000 2.320 278 Y HA 0.404 4.954 4.550 0.000 0.000 0.324 278 Y C 0.480 175.939 175.900 -0.734 0.000 1.190 278 Y CA -0.567 57.152 58.100 -0.634 0.000 1.215 278 Y CB 1.083 39.132 38.460 -0.685 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 -0.451 0.000 2.272 279 A HA 0.398 4.718 4.320 0.000 0.000 0.275 279 A C -0.252 177.131 177.584 -0.336 0.000 1.096 279 A CA -0.727 50.876 52.037 -0.722 0.000 0.822 279 A CB 0.056 18.819 19.000 -0.394 0.000 1.088 279 A HN 0.876 nan 8.150 nan 0.000 0.495 280 N N -1.398 117.137 118.700 -0.274 0.000 2.447 280 N HA 0.453 5.193 4.740 0.000 0.000 0.271 280 N C 0.226 175.633 175.510 -0.172 0.000 1.226 280 N CA -0.035 52.904 53.050 -0.185 0.000 0.980 280 N CB 0.896 39.306 38.487 -0.128 0.000 1.206 280 N HN 1.425 nan 8.380 nan 0.000 0.558 281 L N -3.369 117.802 121.223 -0.087 0.000 3.898 281 L HA -0.231 4.109 4.340 0.000 0.000 0.382 281 L C -1.072 176.079 176.870 0.468 0.000 0.711 281 L CA 1.672 56.639 54.840 0.212 0.000 2.828 281 L CB -1.923 40.182 42.059 0.076 0.000 0.852 281 L HN 0.747 nan 8.230 nan 0.000 0.694 282 Y N 1.735 122.048 120.300 0.022 0.000 2.309 282 Y HA 0.473 5.023 4.550 0.000 0.000 0.327 282 Y C 0.883 176.790 175.900 0.012 0.000 1.172 282 Y CA -0.955 57.021 58.100 -0.207 0.000 1.280 282 Y CB 0.483 38.343 38.460 -0.999 0.000 1.234 282 Y HN 0.061 nan 8.280 nan 0.000 0.512 283 R N 3.859 124.456 120.500 0.163 0.000 2.280 283 R HA 0.201 4.541 4.340 0.000 0.000 0.326 283 R C -1.693 174.672 176.300 0.109 0.000 1.080 283 R CA -0.642 55.552 56.100 0.157 0.000 1.002 283 R CB 0.266 30.594 30.300 0.046 0.000 1.136 283 R HN 0.578 nan 8.270 nan 0.000 0.509 284 Y N 2.951 123.356 120.300 0.175 0.000 2.531 284 Y HA 0.033 4.583 4.550 0.000 0.000 0.347 284 Y C 1.562 177.522 175.900 0.100 0.000 1.024 284 Y CA -0.187 58.030 58.100 0.194 0.000 1.306 284 Y CB 0.607 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 1.912 123.255 121.223 0.200 0.000 2.162 285 L HA 0.029 4.369 4.340 0.000 0.000 0.205 285 L C 0.767 177.745 176.870 0.181 0.000 1.086 285 L CA 0.624 55.523 54.840 0.099 0.000 0.778 285 L CB -0.126 41.913 42.059 -0.032 0.000 0.928 285 L HN 0.624 nan 8.230 nan 0.000 0.446 286 S N -1.965 113.903 115.700 0.280 0.000 2.570 286 S HA 0.601 5.071 4.470 0.000 0.000 0.270 286 S C -0.615 174.170 174.600 0.309 0.000 1.149 286 S CA -0.684 57.652 58.200 0.226 0.000 0.837 286 S CB 2.380 65.765 63.200 0.309 0.000 1.124 286 S HN -0.071 nan 8.310 nan 0.000 0.465 287 T N 1.976 116.623 114.554 0.154 0.000 2.881 287 T HA 0.612 4.962 4.350 0.000 0.000 0.290 287 T C -0.934 173.736 174.700 -0.051 0.000 1.000 287 T CA -0.420 61.719 62.100 0.065 0.000 0.978 287 T CB 0.882 69.828 68.868 0.130 0.000 0.997 287 T HN 0.660 nan 8.240 nan 0.000 0.443 288 I N 2.276 122.747 120.570 -0.165 0.000 2.465 288 I HA 0.711 4.881 4.170 0.000 0.000 0.291 288 I C -0.378 175.596 176.117 -0.239 0.000 1.014 288 I CA -0.979 60.279 61.300 -0.070 0.000 1.093 288 I CB 1.752 39.815 38.000 0.105 0.000 1.267 288 I HN 0.727 nan 8.210 nan 0.000 0.431 289 A N 6.362 129.104 122.820 -0.130 0.000 2.335 289 A HA 0.745 5.065 4.320 0.000 0.000 0.304 289 A C -1.101 176.588 177.584 0.175 0.000 1.118 289 A CA -0.472 51.506 52.037 -0.098 0.000 0.757 289 A CB 1.380 20.212 19.000 -0.280 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 0.218 0.000 2.370 290 V HA 0.317 4.437 4.120 0.000 0.000 0.283 290 V C -0.662 175.649 176.094 0.362 0.000 1.023 290 V CA -0.388 62.087 62.300 0.292 0.000 0.857 290 V CB 1.202 33.165 31.823 0.232 0.000 0.985 290 V HN 0.778 nan 8.190 nan 0.000 0.443 291 F N 5.323 125.391 119.950 0.197 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 -1.853 56.175 58.000 0.047 0.000 1.185 291 F CB 0.185 39.231 39.000 0.077 0.000 1.421 291 F HN 0.607 nan 8.300 nan 0.000 0.576 292 D N 4.139 124.539 120.400 -0.000 0.000 2.435 292 D HA -0.026 4.614 4.640 0.000 0.000 0.230 292 D C -0.068 175.908 176.300 -0.541 0.000 1.215 292 D CA 0.088 53.772 54.000 -0.527 0.000 0.947 292 D CB -0.310 40.430 40.800 -0.100 0.000 1.048 292 D HN 0.257 nan 8.370 nan 0.000 0.512 293 N N 2.867 120.994 118.700 -0.956 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 -0.847 0.000 1.192 293 N CB -0.466 37.325 38.487 -1.160 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 -0.320 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 -0.207 0.000 1.055 294 G CA 0.514 45.492 45.100 -0.203 0.000 0.922 294 G HN 1.084 nan 8.290 nan 0.000 0.503 295 G N -2.335 106.298 108.800 -0.277 0.000 2.195 295 G HA2 -0.054 3.906 3.960 0.000 0.000 0.246 295 G HA3 -0.054 3.906 3.960 0.000 0.000 0.246 295 G C 0.460 175.239 174.900 -0.203 0.000 0.984 295 G CA 0.684 45.689 45.100 -0.157 0.000 0.633 295 G HN 1.751 nan 8.290 nan 0.000 0.525 296 S N 0.110 115.558 115.700 -0.420 0.000 2.489 296 S HA 0.770 5.240 4.470 0.000 0.000 0.291 296 S C -0.822 173.386 174.600 -0.652 0.000 1.151 296 S CA -0.338 57.664 58.200 -0.330 0.000 1.082 296 S CB 0.932 63.973 63.200 -0.266 0.000 1.019 296 S HN 0.306 nan 8.310 nan 0.000 0.492 297 F N 2.913 122.761 119.950 -0.170 0.000 2.445 297 F HA 0.441 4.968 4.527 0.000 0.000 0.348 297 F C 0.469 176.210 175.800 -0.099 0.000 1.125 297 F CA -0.853 57.056 58.000 -0.152 0.000 0.983 297 F CB 1.171 40.083 39.000 -0.146 0.000 1.198 297 F HN 0.390 nan 8.300 nan 0.000 0.436 298 N N 1.421 120.121 118.700 -0.000 0.000 2.430 298 N HA 0.514 5.254 4.740 0.000 0.000 0.298 298 N C -0.488 175.091 175.510 0.114 0.000 1.130 298 N CA -0.706 52.364 53.050 0.035 0.000 0.894 298 N CB 2.197 40.670 38.487 -0.024 0.000 1.209 298 N HN 0.563 nan 8.380 nan 0.000 0.503 299 A N 0.521 123.405 122.820 0.106 0.000 3.037 299 A HA 0.469 4.789 4.320 0.000 0.000 0.272 299 A C 1.330 179.024 177.584 0.184 0.000 1.723 299 A CA 0.280 52.398 52.037 0.134 0.000 1.413 299 A CB -1.393 17.665 19.000 0.097 0.000 1.112 299 A HN 0.906 nan 8.150 nan 0.000 0.606 300 G N 1.129 110.102 108.800 0.289 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 1.281 176.269 174.900 0.146 0.000 0.984 300 G CA 1.607 46.869 45.100 0.271 0.000 0.626 300 G HN 1.497 nan 8.290 nan 0.000 0.540 301 T N -0.729 113.892 114.554 0.111 0.000 3.007 301 T HA 0.059 4.409 4.350 0.000 0.000 0.270 301 T C 1.506 176.238 174.700 0.053 0.000 1.107 301 T CA 1.799 63.940 62.100 0.068 0.000 1.118 301 T CB -0.198 68.698 68.868 0.047 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 0.071 0.000 2.368 302 D HA 0.228 4.868 4.640 0.000 0.000 0.218 302 D C 0.216 176.601 176.300 0.141 0.000 1.112 302 D CA -0.468 53.581 54.000 0.082 0.000 0.834 302 D CB -0.273 40.537 40.800 0.018 0.000 0.953 302 D HN 0.471 nan 8.370 nan 0.000 0.505 303 I N 0.423 121.032 120.570 0.066 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 -0.081 0.000 1.040 303 I CA -0.881 60.385 61.300 -0.056 0.000 1.068 303 I CB 2.127 40.029 38.000 -0.164 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.682 122.286 118.700 -0.160 0.000 2.197 304 N HA 0.014 4.754 4.740 0.000 0.000 0.184 304 N C -0.594 174.922 175.510 0.010 0.000 1.030 304 N CA 1.367 54.367 53.050 -0.084 0.000 0.851 304 N CB 0.290 38.684 38.487 -0.154 0.000 1.003 304 N HN 0.632 nan 8.380 nan 0.000 0.430 305 Y N -1.933 118.287 120.300 -0.133 0.000 2.741 305 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 305 Y C -1.786 173.933 175.900 -0.300 0.000 1.226 305 Y CA -1.429 56.574 58.100 -0.162 0.000 1.072 305 Y CB 0.474 38.882 38.460 -0.086 0.000 1.331 305 Y HN -0.277 nan 8.280 nan 0.000 0.453 306 L N 1.693 122.834 121.223 -0.137 0.000 2.333 306 L HA 0.929 5.269 4.340 0.000 0.000 0.263 306 L C -0.094 176.637 176.870 -0.232 0.000 1.014 306 L CA -0.542 53.972 54.840 -0.543 0.000 0.820 306 L CB 2.203 43.428 42.059 -1.390 0.000 1.352 306 L HN 0.901 nan 8.230 nan 0.000 0.421 307 S N -0.169 115.310 115.700 -0.368 0.000 2.636 307 S HA 0.577 5.047 4.470 0.000 0.000 0.266 307 S C -2.099 172.397 174.600 -0.173 0.000 1.147 307 S CA -0.629 57.553 58.200 -0.031 0.000 0.815 307 S CB 1.540 64.758 63.200 0.031 0.000 1.119 307 S HN 0.577 nan 8.310 nan 0.000 0.470 308 Q N 1.124 120.936 119.800 0.020 0.000 2.321 308 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 308 Q C -1.021 175.007 176.000 0.046 0.000 1.032 308 Q CA -0.597 55.242 55.803 0.060 0.000 0.784 308 Q CB 2.354 31.176 28.738 0.141 0.000 1.264 308 Q HN 0.559 nan 8.270 nan 0.000 0.448 309 R N 1.018 121.550 120.500 0.053 0.000 2.686 309 R HA 0.549 4.889 4.340 0.000 0.000 0.283 309 R C -1.189 175.143 176.300 0.054 0.000 0.978 309 R CA -0.339 55.789 56.100 0.045 0.000 0.897 309 R CB 1.736 32.056 30.300 0.033 0.000 1.192 309 R HN 0.699 nan 8.270 nan 0.000 0.457 310 T N 0.706 115.298 114.554 0.064 0.000 2.794 310 T HA 0.576 4.926 4.350 0.000 0.000 0.280 310 T C 0.228 174.988 174.700 0.100 0.000 0.987 310 T CA -0.759 61.387 62.100 0.076 0.000 0.993 310 T CB 1.678 70.598 68.868 0.086 0.000 0.939 310 T HN 0.688 nan 8.240 nan 0.000 0.449 311 A N 3.702 126.565 122.820 0.071 0.000 2.553 311 A HA 0.437 4.757 4.320 0.000 0.000 0.258 311 A C 1.035 178.656 177.584 0.061 0.000 1.069 311 A CA -0.032 52.035 52.037 0.051 0.000 0.767 311 A CB -1.014 18.004 19.000 0.030 0.000 0.997 311 A HN 1.033 nan 8.150 nan 0.000 0.512 312 N N 0.618 119.340 118.700 0.037 0.000 2.363 312 N HA -0.207 4.533 4.740 0.000 0.000 0.202 312 N C 0.657 176.108 175.510 -0.098 0.000 1.661 312 N CA 1.793 54.809 53.050 -0.056 0.000 3.433 312 N CB -1.375 37.050 38.487 -0.104 0.000 1.416 312 N HN 0.461 nan 8.380 nan 0.000 1.054 313 F N 1.515 121.458 119.950 -0.011 0.000 2.146 313 F HA 0.202 4.729 4.527 0.000 0.000 0.298 313 F C 1.768 177.560 175.800 -0.014 0.000 1.096 313 F CA 1.966 59.959 58.000 -0.012 0.000 1.275 313 F CB -0.263 38.730 39.000 -0.011 0.000 1.008 313 F HN 0.284 nan 8.300 nan 0.000 0.480 314 S N -1.007 114.787 115.700 0.157 0.000 4.014 314 S HA -0.190 4.280 4.470 0.000 0.000 0.638 314 S C -1.248 173.399 174.600 0.078 0.000 1.622 314 S CA -0.317 57.937 58.200 0.089 0.000 1.816 314 S CB -1.450 61.788 63.200 0.062 0.000 0.329 314 S HN 0.289 nan 8.310 nan 0.000 1.759 315 D N 1.243 121.664 120.400 0.036 0.000 2.302 315 D HA 0.490 5.130 4.640 0.000 0.000 0.248 315 D C 1.251 177.559 176.300 0.014 0.000 1.094 315 D CA 0.405 54.416 54.000 0.019 0.000 0.897 315 D CB 1.117 41.910 40.800 -0.012 0.000 1.200 315 D HN 0.643 nan 8.370 nan 0.000 0.429 316 T N -1.216 113.343 114.554 0.009 0.000 3.044 316 T HA 0.045 4.395 4.350 0.000 0.000 0.250 316 T C 0.691 175.389 174.700 -0.005 0.000 1.081 316 T CA -0.364 61.730 62.100 -0.010 0.000 1.040 316 T CB -0.057 68.794 68.868 -0.029 0.000 0.962 316 T HN 0.596 nan 8.240 nan 0.000 0.506 317 R N 0.285 120.798 120.500 0.022 0.000 2.747 317 R HA 0.304 4.644 4.340 0.000 0.000 0.200 317 R C -0.948 175.425 176.300 0.122 0.000 1.438 317 R CA -0.653 55.473 56.100 0.042 0.000 1.334 317 R CB -0.333 29.965 30.300 -0.002 0.000 1.523 317 R HN 0.084 nan 8.270 nan 0.000 0.741 318 K N 3.007 123.435 120.400 0.047 0.000 2.310 318 K HA 0.323 4.643 4.320 0.000 0.000 0.290 318 K C -0.967 175.658 176.600 0.041 0.000 1.077 318 K CA -0.177 56.114 56.287 0.005 0.000 0.922 318 K CB 0.521 32.914 32.500 -0.178 0.000 1.057 318 K HN 0.452 nan 8.250 nan 0.000 0.479 319 L N 3.317 124.652 121.223 0.185 0.000 2.371 319 L HA 0.340 4.680 4.340 0.000 0.000 0.262 319 L C -0.423 176.581 176.870 0.224 0.000 1.006 319 L CA -1.368 53.600 54.840 0.213 0.000 0.818 319 L CB 2.050 44.308 42.059 0.332 0.000 1.354 319 L HN 0.745 nan 8.230 nan 0.000 0.415 320 D N 0.503 121.008 120.400 0.174 0.000 2.368 320 D HA 0.136 4.776 4.640 0.000 0.000 0.240 320 D C -2.113 174.301 176.300 0.190 0.000 1.169 320 D CA -1.155 52.941 54.000 0.160 0.000 0.906 320 D CB 0.620 41.493 40.800 0.123 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 1.002 178.474 177.300 0.287 0.000 1.153 321 P CA 1.531 64.735 63.100 0.174 0.000 0.858 321 P CB 0.110 31.882 31.700 0.119 0.000 0.789 322 K N -1.201 119.329 120.400 0.215 0.000 2.097 322 K HA -0.053 4.267 4.320 0.000 0.000 0.205 322 K C 1.951 178.676 176.600 0.208 0.000 1.050 322 K CA 1.597 58.005 56.287 0.201 0.000 0.938 322 K CB -0.700 31.884 32.500 0.139 0.000 0.718 322 K HN 0.157 nan 8.250 nan 0.000 0.442 323 T N 0.516 115.190 114.554 0.200 0.000 2.904 323 T HA -0.149 4.201 4.350 0.000 0.000 0.267 323 T C 1.178 176.011 174.700 0.223 0.000 1.059 323 T CA 0.645 62.848 62.100 0.172 0.000 1.137 323 T CB -0.132 68.818 68.868 0.136 0.000 0.879 323 T HN 0.430 nan 8.240 nan 0.000 0.467 324 W N 2.149 123.519 121.300 0.117 0.000 2.381 324 W HA -0.059 4.601 4.660 0.000 0.000 0.301 324 W C 2.441 179.079 176.519 0.197 0.000 1.205 324 W CA 1.211 58.646 57.345 0.150 0.000 1.285 324 W CB -0.559 28.998 29.460 0.162 0.000 1.133 324 W HN 0.288 nan 8.180 nan 0.000 0.521 325 A N 0.880 123.994 122.820 0.489 0.000 1.972 325 A HA -0.055 4.265 4.320 0.000 0.000 0.219 325 A C 2.178 179.882 177.584 0.200 0.000 1.169 325 A CA 2.453 54.711 52.037 0.369 0.000 0.635 325 A CB -1.191 18.000 19.000 0.319 0.000 0.810 325 A HN 0.285 nan 8.150 nan 0.000 0.446 326 A N -0.728 122.184 122.820 0.152 0.000 1.902 326 A HA -0.196 4.124 4.320 0.000 0.000 0.217 326 A C 2.095 179.710 177.584 0.052 0.000 1.181 326 A CA 1.694 53.783 52.037 0.087 0.000 0.623 326 A CB -0.464 18.580 19.000 0.073 0.000 0.818 326 A HN 0.509 nan 8.150 nan 0.000 0.443 327 Q N -0.442 119.366 119.800 0.013 0.000 2.124 327 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 327 Q C 2.116 178.132 176.000 0.025 0.000 0.977 327 Q CA 2.013 57.793 55.803 -0.038 0.000 0.850 327 Q CB -1.327 27.303 28.738 -0.181 0.000 0.901 327 Q HN 0.637 nan 8.270 nan 0.000 0.429 328 T N 1.243 115.850 114.554 0.088 0.000 2.821 328 T HA -0.074 4.276 4.350 0.000 0.000 0.267 328 T C 1.818 176.581 174.700 0.104 0.000 1.046 328 T CA 0.823 63.049 62.100 0.209 0.000 1.139 328 T CB -0.063 69.025 68.868 0.366 0.000 0.871 328 T HN 0.268 nan 8.240 nan 0.000 0.454 329 R N 0.724 121.264 120.500 0.068 0.000 2.159 329 R HA 0.016 4.356 4.340 0.000 0.000 0.237 329 R C 2.446 178.749 176.300 0.005 0.000 1.131 329 R CA 0.793 56.903 56.100 0.017 0.000 0.982 329 R CB -0.083 30.232 30.300 0.025 0.000 0.868 329 R HN 0.242 nan 8.270 nan 0.000 0.453 330 R N 0.150 120.663 120.500 0.022 0.000 2.235 330 R HA 0.016 4.356 4.340 0.000 0.000 0.213 330 R C 1.850 178.163 176.300 0.021 0.000 1.059 330 R CA 0.696 56.805 56.100 0.015 0.000 0.997 330 R CB 0.031 30.341 30.300 0.017 0.000 0.884 330 R HN 0.169 nan 8.270 nan 0.000 0.462 331 R N 0.453 120.978 120.500 0.042 0.000 2.146 331 R HA 0.152 4.492 4.340 0.000 0.000 0.206 331 R C 2.030 178.313 176.300 -0.030 0.000 1.049 331 R CA 0.773 56.905 56.100 0.054 0.000 1.029 331 R CB 0.029 30.440 30.300 0.186 0.000 0.949 331 R HN 0.314 nan 8.270 nan 0.000 0.471 332 I N -3.937 116.575 120.570 -0.096 0.000 4.050 332 I HA 0.479 4.649 4.170 0.000 0.000 0.327 332 I C 0.484 176.505 176.117 -0.160 0.000 1.473 332 I CA 0.096 61.284 61.300 -0.187 0.000 1.124 332 I CB 0.889 38.644 38.000 -0.408 0.000 1.129 332 I HN -0.036 nan 8.210 nan 0.000 0.428 333 A N 0.257 123.017 122.820 -0.100 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 -0.085 0.000 1.351 333 A CA 1.687 53.678 52.037 -0.077 0.000 0.904 333 A CB -2.305 16.652 19.000 -0.071 0.000 1.076 333 A HN 0.815 nan 8.150 nan 0.000 0.729 334 T N -1.871 112.614 114.554 -0.115 0.000 2.654 334 T HA 0.494 4.844 4.350 0.000 0.000 0.303 334 T C -2.141 172.479 174.700 -0.133 0.000 1.656 334 T CA 0.133 62.169 62.100 -0.107 0.000 0.971 334 T CB 0.930 69.726 68.868 -0.119 0.000 1.811 334 T HN 0.283 nan 8.240 nan 0.000 0.483 335 D N 0.606 120.947 120.400 -0.098 0.000 2.181 335 D HA 0.518 5.158 4.640 0.000 0.000 0.248 335 D C -0.253 175.963 176.300 -0.140 0.000 1.020 335 D CA -0.112 53.852 54.000 -0.058 0.000 0.891 335 D CB 0.815 41.628 40.800 0.023 0.000 1.187 335 D HN 0.330 nan 8.370 nan 0.000 0.443 336 F N 0.632 120.515 119.950 -0.113 0.000 2.399 336 F HA 0.219 4.746 4.527 0.000 0.000 0.313 336 F C -1.330 174.362 175.800 -0.180 0.000 1.202 336 F CA -1.259 56.596 58.000 -0.241 0.000 1.192 336 F CB 0.033 38.785 39.000 -0.413 0.000 1.256 336 F HN 0.079 nan 8.300 nan 0.000 0.558 337 P HA -0.004 nan 4.420 nan 0.000 0.270 337 P C -1.198 176.127 177.300 0.042 0.000 1.227 337 P CA -0.267 62.889 63.100 0.094 0.000 0.788 337 P CB 0.326 32.176 31.700 0.250 0.000 0.926 338 K N 1.101 121.536 120.400 0.058 0.000 2.530 338 K HA 0.143 4.463 4.320 0.000 0.000 0.280 338 K C 1.284 177.942 176.600 0.096 0.000 1.004 338 K CA 1.235 57.557 56.287 0.059 0.000 1.071 338 K CB -0.731 31.825 32.500 0.093 0.000 0.876 338 K HN 0.857 nan 8.250 nan 0.000 0.487 339 G N 1.176 109.982 108.800 0.009 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 -0.093 0.000 0.977 339 G CA 0.040 45.209 45.100 0.115 0.000 0.641 339 G HN 0.428 nan 8.290 nan 0.000 0.533 340 V N 1.044 120.736 119.914 -0.370 0.000 2.370 340 V HA 0.644 4.764 4.120 0.000 0.000 0.279 340 V C -0.300 175.422 176.094 -0.620 0.000 1.029 340 V CA -0.767 61.319 62.300 -0.357 0.000 0.870 340 V CB 0.820 32.412 31.823 -0.384 0.000 0.984 340 V HN 0.253 nan 8.190 nan 0.000 0.451 341 Y N 4.263 124.607 120.300 0.073 0.000 2.364 341 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 341 Y C -0.485 175.600 175.900 0.308 0.000 0.975 341 Y CA -0.772 57.474 58.100 0.244 0.000 1.089 341 Y CB 1.744 40.290 38.460 0.143 0.000 1.192 341 Y HN 0.638 nan 8.280 nan 0.000 0.454 342 Y N 2.435 123.025 120.300 0.482 0.000 2.468 342 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 342 Y C -1.126 175.057 175.900 0.472 0.000 1.021 342 Y CA -1.802 56.483 58.100 0.307 0.000 1.079 342 Y CB 1.701 40.258 38.460 0.163 0.000 1.226 342 Y HN 0.798 nan 8.280 nan 0.000 0.460 343 C N 6.544 125.558 119.300 -0.477 0.000 2.505 343 C HA 0.366 4.826 4.460 0.000 0.000 0.342 343 C C -1.390 173.186 174.990 -0.690 0.000 1.121 343 C CA -0.700 58.096 59.018 -0.370 0.000 1.306 343 C CB -0.025 27.886 27.740 0.286 0.000 1.897 343 C HN 0.887 nan 8.230 nan 0.000 0.446 344 D N 3.974 124.055 120.400 -0.531 0.000 2.274 344 D HA 0.323 4.963 4.640 0.000 0.000 0.239 344 D C 0.036 176.289 176.300 -0.078 0.000 1.104 344 D CA 0.236 54.101 54.000 -0.226 0.000 0.840 344 D CB 0.792 41.598 40.800 0.010 0.000 1.100 344 D HN 0.709 nan 8.370 nan 0.000 0.477 345 N N 3.440 122.135 118.700 -0.007 0.000 2.451 345 N HA 0.101 4.841 4.740 0.000 0.000 0.271 345 N C 1.086 176.613 175.510 0.029 0.000 1.410 345 N CA -0.160 52.896 53.050 0.010 0.000 0.884 345 N CB 0.710 39.211 38.487 0.023 0.000 1.332 345 N HN 0.358 nan 8.380 nan 0.000 0.498 346 R N 0.484 121.012 120.500 0.046 0.000 2.081 346 R HA -0.044 4.296 4.340 0.000 0.000 0.235 346 R C 0.775 177.083 176.300 0.014 0.000 1.131 346 R CA 1.152 57.277 56.100 0.042 0.000 0.960 346 R CB 0.096 30.458 30.300 0.103 0.000 0.856 346 R HN 0.117 nan 8.270 nan 0.000 0.436 347 D N 0.387 120.797 120.400 0.017 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 -0.003 0.000 0.965 347 D CA 1.252 55.256 54.000 0.006 0.000 0.852 347 D CB 0.239 41.043 40.800 0.006 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 -0.002 0.000 2.752 348 K HA 0.286 4.606 4.320 0.000 0.000 0.199 348 K C -2.755 173.849 176.600 0.006 0.000 1.069 348 K CA -1.429 54.855 56.287 -0.004 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 -0.095 177.250 177.300 0.074 0.000 1.195 349 P CA -0.191 62.938 63.100 0.049 0.000 0.768 349 P CB 0.460 32.187 31.700 0.045 0.000 0.838 350 I N 3.751 124.355 120.570 0.058 0.000 2.587 350 I HA -0.018 4.152 4.170 0.000 0.000 0.284 350 I C -0.046 176.192 176.117 0.202 0.000 1.134 350 I CA 0.414 61.696 61.300 -0.031 0.000 1.410 350 I CB -1.165 36.572 38.000 -0.439 0.000 1.392 350 I HN 0.419 nan 8.210 nan 0.000 0.545 351 Y N 6.028 126.327 120.300 -0.002 0.000 2.317 351 Y HA 0.154 4.704 4.550 0.000 0.000 0.329 351 Y C 1.138 177.042 175.900 0.006 0.000 1.101 351 Y CA -0.966 57.160 58.100 0.044 0.000 1.228 351 Y CB 1.360 39.846 38.460 0.044 0.000 1.123 351 Y HN 0.701 nan 8.280 nan 0.000 0.457 352 T N 0.910 115.336 114.554 -0.214 0.000 2.951 352 T HA -0.105 4.245 4.350 0.000 0.000 0.268 352 T C 1.723 176.241 174.700 -0.304 0.000 1.073 352 T CA 1.220 63.189 62.100 -0.218 0.000 1.134 352 T CB -0.153 68.617 68.868 -0.164 0.000 0.884 352 T HN 0.547 nan 8.240 nan 0.000 0.479 353 L N 0.164 121.136 121.223 -0.418 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 1.816 56.440 54.840 -0.359 0.000 0.829 353 L CB -1.685 40.231 42.059 -0.238 0.000 1.000 353 L HN 0.576 nan 8.230 nan 0.000 0.601 354 Q N -2.058 117.670 119.800 -0.120 0.000 2.312 354 Q HA 0.324 4.664 4.340 0.000 0.000 0.263 354 Q C -0.647 175.337 176.000 -0.026 0.000 0.995 354 Q CA -0.976 54.801 55.803 -0.042 0.000 0.853 354 Q CB 1.375 30.103 28.738 -0.017 0.000 1.300 354 Q HN 0.137 nan 8.270 nan 0.000 0.448 355 Y N 1.099 121.350 120.300 -0.080 0.000 2.745 355 Y HA 0.069 4.619 4.550 0.000 0.000 0.335 355 Y C 1.262 177.133 175.900 -0.050 0.000 1.212 355 Y CA 2.060 60.116 58.100 -0.073 0.000 1.535 355 Y CB 0.057 38.469 38.460 -0.080 0.000 1.220 355 Y HN 0.972 nan 8.280 nan 0.000 0.531 356 G N 4.046 112.667 108.800 -0.299 0.000 2.141 356 G HA2 -0.360 3.600 3.960 0.000 0.000 0.242 356 G HA3 -0.360 3.600 3.960 0.000 0.000 0.242 356 G C 0.852 175.728 174.900 -0.040 0.000 0.982 356 G CA 0.328 45.354 45.100 -0.123 0.000 0.662 356 G HN 0.663 nan 8.290 nan 0.000 0.527 357 N N -0.491 118.180 118.700 -0.049 0.000 2.443 357 N HA 0.097 4.837 4.740 0.000 0.000 0.184 357 N C 0.612 176.119 175.510 -0.005 0.000 1.037 357 N CA 1.509 54.548 53.050 -0.019 0.000 0.896 357 N CB 0.188 38.655 38.487 -0.033 0.000 0.959 357 N HN 0.518 nan 8.380 nan 0.000 0.442 358 V N -0.819 119.092 119.914 -0.005 0.000 2.686 358 V HA 0.763 4.883 4.120 0.000 0.000 0.306 358 V C 0.278 176.484 176.094 0.187 0.000 1.065 358 V CA -0.978 61.334 62.300 0.019 0.000 0.894 358 V CB 1.805 33.599 31.823 -0.047 0.000 1.004 358 V HN 0.104 nan 8.190 nan 0.000 0.424 359 G N 2.090 111.011 108.800 0.203 0.000 2.619 359 G HA2 0.688 4.648 3.960 0.000 0.000 0.296 359 G HA3 0.688 4.648 3.960 0.000 0.000 0.296 359 G C -1.923 173.128 174.900 0.252 0.000 1.334 359 G CA -0.676 44.530 45.100 0.177 0.000 0.934 359 G HN 0.489 nan 8.290 nan 0.000 0.476 360 F N 1.846 121.797 119.950 0.001 0.000 2.410 360 F HA 0.636 5.163 4.527 0.000 0.000 0.349 360 F C -0.218 175.560 175.800 -0.037 0.000 1.117 360 F CA -0.507 57.520 58.000 0.046 0.000 1.104 360 F CB 1.644 40.609 39.000 -0.058 0.000 1.122 360 F HN 0.271 nan 8.300 nan 0.000 0.483 361 V N 6.545 126.153 119.914 -0.510 0.000 2.513 361 V HA 0.587 4.707 4.120 0.000 0.000 0.299 361 V C -0.811 175.034 176.094 -0.415 0.000 1.035 361 V CA -0.872 61.244 62.300 -0.307 0.000 0.889 361 V CB 1.612 33.344 31.823 -0.151 0.000 0.988 361 V HN 0.561 nan 8.190 nan 0.000 0.440 362 V N 3.930 123.710 119.914 -0.224 0.000 2.482 362 V HA 0.437 4.557 4.120 0.000 0.000 0.295 362 V C -0.383 175.498 176.094 -0.355 0.000 1.026 362 V CA -0.632 61.469 62.300 -0.331 0.000 0.856 362 V CB 1.937 33.593 31.823 -0.279 0.000 1.001 362 V HN 0.896 nan 8.190 nan 0.000 0.424 363 N N 7.086 125.430 118.700 -0.593 0.000 2.546 363 N HA 0.371 5.111 4.740 0.000 0.000 0.238 363 N C -2.728 172.491 175.510 -0.486 0.000 0.984 363 N CA -1.617 51.068 53.050 -0.608 0.000 0.935 363 N CB 2.499 40.308 38.487 -1.130 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 0.198 177.427 177.300 -0.118 0.000 1.239 364 P CA -0.196 62.767 63.100 -0.228 0.000 0.789 364 P CB 2.086 33.645 31.700 -0.235 0.000 0.933 365 K N 1.618 121.993 120.400 -0.041 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 -0.000 0.000 1.050 365 K CA 1.032 57.305 56.287 -0.023 0.000 0.966 365 K CB 0.161 32.658 32.500 -0.004 0.000 0.759 365 K HN 0.646 nan 8.250 nan 0.000 0.454 366 T N -1.419 113.155 114.554 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 2.020 70.881 68.868 -0.012 0.000 1.018 366 T HN -0.181 nan 8.240 nan 0.000 0.451 367 V N 4.155 124.081 119.914 0.020 0.000 2.443 367 V HA 0.467 4.587 4.120 0.000 0.000 0.293 367 V C -0.321 175.753 176.094 -0.032 0.000 1.021 367 V CA -1.029 61.290 62.300 0.031 0.000 0.848 367 V CB 1.319 33.151 31.823 0.015 0.000 0.998 367 V HN 0.900 nan 8.190 nan 0.000 0.424 368 N N 2.558 121.211 118.700 -0.079 0.000 2.413 368 N HA 0.305 5.045 4.740 0.000 0.000 0.266 368 N C -0.022 175.444 175.510 -0.072 0.000 1.238 368 N CA -0.654 52.341 53.050 -0.092 0.000 0.972 368 N CB 0.519 38.920 38.487 -0.143 0.000 1.210 368 N HN 0.541 nan 8.380 nan 0.000 0.547 369 Q N 1.222 120.985 119.800 -0.063 0.000 2.337 369 Q HA 0.065 4.405 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 0.370 56.144 55.803 -0.047 0.000 0.888 369 Q CB 0.094 28.810 28.738 -0.037 0.000 1.222 369 Q HN 0.471 nan 8.270 nan 0.000 0.400 370 N N -1.136 117.541 118.700 -0.037 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 -0.043 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 0.868 178.449 177.584 -0.005 0.000 1.087 371 A CA 0.179 52.204 52.037 -0.020 0.000 0.798 371 A CB 0.675 19.703 19.000 0.045 0.000 1.033 371 A HN 0.478 nan 8.150 nan 0.000 0.488 372 R N 0.543 121.075 120.500 0.052 0.000 2.709 372 R HA 0.574 4.914 4.340 0.000 0.000 0.270 372 R C -2.144 174.219 176.300 0.106 0.000 1.038 372 R CA -0.926 55.189 56.100 0.025 0.000 0.872 372 R CB 0.783 31.119 30.300 0.059 0.000 1.259 372 R HN 0.452 nan 8.270 nan 0.000 0.473 373 L N 2.530 123.803 121.223 0.083 0.000 2.296 373 L HA 0.485 4.825 4.340 0.000 0.000 0.286 373 L C -0.677 176.296 176.870 0.172 0.000 1.023 373 L CA -1.044 53.878 54.840 0.137 0.000 0.812 373 L CB 1.644 43.786 42.059 0.140 0.000 1.223 373 L HN 0.448 nan 8.230 nan 0.000 0.421 374 L N 4.773 126.124 121.223 0.213 0.000 2.262 374 L HA 0.420 4.760 4.340 0.000 0.000 0.288 374 L C -0.097 176.877 176.870 0.174 0.000 1.035 374 L CA -0.284 54.714 54.840 0.264 0.000 0.820 374 L CB 1.124 43.460 42.059 0.462 0.000 1.204 374 L HN 0.488 nan 8.230 nan 0.000 0.424 375 M N 2.406 122.008 119.600 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 -0.483 0.000 1.177 375 M CA -0.380 54.739 55.300 -0.301 0.000 1.068 375 M CB 1.448 33.825 32.600 -0.371 0.000 1.602 375 M HN 0.564 nan 8.290 nan 0.000 0.457 376 G N 2.452 110.775 108.800 -0.795 0.000 2.687 376 G HA2 0.694 4.654 3.960 0.000 0.000 0.301 376 G HA3 0.694 4.654 3.960 0.000 0.000 0.301 376 G C -2.035 172.396 174.900 -0.782 0.000 1.416 376 G CA -0.285 44.135 45.100 -1.133 0.000 1.005 376 G HN 0.581 nan 8.290 nan 0.000 0.509 377 Y N 0.195 120.497 120.300 0.003 0.000 2.499 377 Y HA 0.569 5.119 4.550 0.000 0.000 0.347 377 Y C 0.283 176.416 175.900 0.387 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 2.373 122.880 120.200 0.512 0.000 2.176 378 E HA 0.418 4.768 4.350 0.000 0.000 0.267 378 E C -1.726 175.014 176.600 0.234 0.000 0.893 378 E CA -0.758 55.782 56.400 0.233 0.000 0.761 378 E CB 1.687 31.557 29.700 0.283 0.000 1.133 378 E HN 0.560 nan 8.360 nan 0.000 0.409 379 Y N 0.883 121.165 120.300 -0.030 0.000 2.670 379 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 379 Y C -1.704 174.130 175.900 -0.109 0.000 1.185 379 Y CA -1.440 56.551 58.100 -0.181 0.000 1.053 379 Y CB 1.032 39.235 38.460 -0.428 0.000 1.298 379 Y HN 0.307 nan 8.280 nan 0.000 0.459 380 F N 0.613 120.663 119.950 0.165 0.000 2.522 380 F HA 0.727 5.254 4.527 0.000 0.000 0.324 380 F C 0.172 176.025 175.800 0.087 0.000 1.077 380 F CA -0.934 57.111 58.000 0.075 0.000 0.944 380 F CB 2.602 41.595 39.000 -0.010 0.000 1.175 380 F HN 0.750 nan 8.300 nan 0.000 0.468 381 T N 0.634 115.350 114.554 0.270 0.000 2.840 381 T HA 0.262 4.612 4.350 0.000 0.000 0.317 381 T C -1.309 173.435 174.700 0.073 0.000 1.401 381 T CA -0.797 61.395 62.100 0.153 0.000 1.028 381 T CB 1.340 70.257 68.868 0.081 0.000 1.317 381 T HN 0.638 nan 8.240 nan 0.000 0.495 382 S N 3.088 118.849 115.700 0.102 0.000 2.455 382 S HA 0.311 4.781 4.470 0.000 0.000 0.278 382 S C 1.338 175.976 174.600 0.063 0.000 1.216 382 S CA -0.549 57.685 58.200 0.058 0.000 1.055 382 S CB 0.743 63.980 63.200 0.063 0.000 0.939 382 S HN 0.779 nan 8.310 nan 0.000 0.494 383 R N 2.187 122.704 120.500 0.029 0.000 2.154 383 R HA -0.115 4.225 4.340 0.000 0.000 0.248 383 R C 1.878 178.205 176.300 0.044 0.000 1.155 383 R CA 2.055 58.167 56.100 0.020 0.000 0.979 383 R CB -1.028 29.274 30.300 0.004 0.000 0.869 383 R HN 0.739 nan 8.270 nan 0.000 0.452 384 T N 0.565 115.148 114.554 0.049 0.000 2.812 384 T HA -0.094 4.256 4.350 0.000 0.000 0.264 384 T C 1.518 176.259 174.700 0.067 0.000 1.042 384 T CA 1.103 63.234 62.100 0.052 0.000 1.140 384 T CB -0.048 68.847 68.868 0.043 0.000 0.870 384 T HN 0.378 nan 8.240 nan 0.000 0.445 385 E N 0.746 120.999 120.200 0.088 0.000 2.051 385 E HA -0.095 4.255 4.350 0.000 0.000 0.192 385 E C 2.046 178.729 176.600 0.139 0.000 0.991 385 E CA 0.924 57.390 56.400 0.111 0.000 0.799 385 E CB -0.255 29.535 29.700 0.150 0.000 0.748 385 E HN 0.278 nan 8.360 nan 0.000 0.449 386 L N 0.390 121.725 121.223 0.186 0.000 2.093 386 L HA -0.146 4.194 4.340 0.000 0.000 0.208 386 L C 2.389 179.341 176.870 0.137 0.000 1.085 386 L CA 1.012 55.996 54.840 0.239 0.000 0.755 386 L CB -0.935 41.259 42.059 0.225 0.000 0.904 386 L HN 0.065 nan 8.230 nan 0.000 0.435 387 V N 0.001 119.972 119.914 0.094 0.000 2.287 387 V HA -0.279 3.841 4.120 0.000 0.000 0.248 387 V C 2.042 178.170 176.094 0.056 0.000 1.053 387 V CA 2.353 64.694 62.300 0.068 0.000 1.027 387 V CB -0.202 31.653 31.823 0.054 0.000 0.646 387 V HN 0.578 nan 8.190 nan 0.000 0.447 388 N N -0.141 118.592 118.700 0.054 0.000 2.463 388 N HA 0.297 5.037 4.740 0.000 0.000 0.183 388 N C 0.751 176.277 175.510 0.027 0.000 1.064 388 N CA 0.988 54.060 53.050 0.036 0.000 0.879 388 N CB 0.385 38.891 38.487 0.031 0.000 1.148 388 N HN 0.517 nan 8.380 nan 0.000 0.451 389 A N 0.063 122.901 122.820 0.030 0.000 2.956 389 A HA 0.694 5.014 4.320 0.000 0.000 0.294 389 A C 0.212 177.784 177.584 -0.019 0.000 0.993 389 A CA -0.388 51.653 52.037 0.007 0.000 1.032 389 A CB -0.231 18.776 19.000 0.013 0.000 1.129 389 A HN 0.111 nan 8.150 nan 0.000 0.505 390 G N -0.343 108.436 108.800 -0.036 0.000 2.566 390 G HA2 0.598 4.558 3.960 0.000 0.000 0.311 390 G HA3 0.598 4.558 3.960 0.000 0.000 0.311 390 G C -0.635 174.209 174.900 -0.093 0.000 1.322 390 G CA -0.267 44.747 45.100 -0.143 0.000 0.969 390 G HN 0.141 nan 8.290 nan 0.000 0.490 391 T N 0.916 115.443 114.554 -0.045 0.000 2.804 391 T HA 0.605 4.955 4.350 0.000 0.000 0.290 391 T C 0.360 175.117 174.700 0.095 0.000 1.099 391 T CA -0.412 61.702 62.100 0.023 0.000 1.011 391 T CB 1.590 70.433 68.868 -0.040 0.000 1.291 391 T HN 0.374 nan 8.240 nan 0.000 0.523 392 I N 0.431 121.064 120.570 0.105 0.000 4.608 392 I HA 0.446 4.616 4.170 0.000 0.000 0.200 392 I C 0.001 176.214 176.117 0.160 0.000 1.188 392 I CA -0.783 60.556 61.300 0.066 0.000 1.539 392 I CB 0.506 38.533 38.000 0.045 0.000 1.388 392 I HN 0.959 nan 8.210 nan 0.000 0.463 393 S N 0.349 116.078 115.700 0.049 0.000 3.314 393 S HA -0.159 4.311 4.470 0.000 0.000 0.833 393 S C -0.091 174.599 174.600 0.151 0.000 1.013 393 S CA 0.476 58.725 58.200 0.082 0.000 1.246 393 S CB -1.596 61.651 63.200 0.078 0.000 1.104 393 S HN 0.701 nan 8.310 nan 0.000 0.378 394 T N 3.086 117.682 114.554 0.069 0.000 3.200 394 T HA 0.432 4.782 4.350 0.000 0.000 0.284 394 T C 0.650 175.350 174.700 -0.001 0.000 1.009 394 T CA 0.335 62.485 62.100 0.083 0.000 0.907 394 T CB 0.057 68.939 68.868 0.023 0.000 1.120 394 T HN 1.335 nan 8.240 nan 0.000 0.534 395 T N 0.000 114.548 114.554 -0.010 0.000 3.816 395 T HA 0.000 4.350 4.350 0.000 0.000 0.228 395 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 395 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 395 T HN 0.000 nan 8.240 nan 0.000 0.658