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_H 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 0.000 174.493 176.094 -2.668 0.000 1.182 4 V CA 0.000 60.204 62.300 -3.494 0.000 1.235 4 V CB 0.000 7.626 31.823 -40.329 0.000 1.184 5 Q N 1.484 120.593 119.800 -1.152 0.000 2.259 5 Q HA 0.648 4.988 4.340 0.000 0.000 0.246 5 Q C -0.705 175.184 176.000 -0.186 0.000 0.920 5 Q CA -0.021 55.479 55.803 -0.506 0.000 0.895 5 Q CB 1.693 30.224 28.738 -0.345 0.000 1.220 5 Q HN 0.602 nan 8.270 nan 0.000 0.439 6 Q N 1.124 120.886 119.800 -0.063 0.000 2.413 6 Q HA 0.276 4.616 4.340 0.000 0.000 0.276 6 Q C -0.334 175.665 176.000 -0.001 0.000 1.099 6 Q CA -0.618 55.184 55.803 -0.002 0.000 0.814 6 Q CB 1.488 30.258 28.738 0.054 0.000 1.379 6 Q HN 0.454 nan 8.270 nan 0.000 0.436 7 L N 0.393 121.627 121.223 0.019 0.000 2.592 7 L HA 0.147 4.487 4.340 0.000 0.000 0.227 7 L C 0.348 177.233 176.870 0.026 0.000 1.127 7 L CA 0.825 55.681 54.840 0.027 0.000 0.884 7 L CB -0.576 41.504 42.059 0.035 0.000 1.065 7 L HN 0.868 nan 8.230 nan 0.000 0.457 8 T N -1.749 112.815 114.554 0.017 0.000 2.664 8 T HA -0.133 4.217 4.350 0.000 0.000 0.129 8 T C -2.034 172.679 174.700 0.022 0.000 2.121 8 T CA 0.115 62.219 62.100 0.007 0.000 1.122 8 T CB -1.732 67.138 68.868 0.004 0.000 2.589 8 T HN 0.090 nan 8.240 nan 0.000 0.232 9 P HA 0.342 nan 4.420 nan 0.000 0.245 9 P C 1.007 178.322 177.300 0.024 0.000 1.212 9 P CA 1.172 64.281 63.100 0.015 0.000 0.774 9 P CB -0.536 31.169 31.700 0.007 0.000 0.999 10 A N 0.541 123.381 122.820 0.033 0.000 2.070 10 A HA -0.203 4.117 4.320 0.000 0.000 0.220 10 A C 2.253 179.872 177.584 0.059 0.000 1.159 10 A CA 1.122 53.183 52.037 0.040 0.000 0.656 10 A CB -0.923 18.102 19.000 0.041 0.000 0.800 10 A HN 0.243 nan 8.150 nan 0.000 0.453 11 Q N -0.567 119.279 119.800 0.076 0.000 2.135 11 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 11 Q C 2.165 178.189 176.000 0.040 0.000 0.981 11 Q CA 1.821 57.681 55.803 0.095 0.000 0.856 11 Q CB -0.233 28.558 28.738 0.088 0.000 0.902 11 Q HN 0.810 nan 8.270 nan 0.000 0.425 12 Q N 0.012 119.825 119.800 0.021 0.000 2.083 12 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 12 Q C 2.175 178.182 176.000 0.012 0.000 0.969 12 Q CA 1.104 56.910 55.803 0.006 0.000 0.838 12 Q CB -0.165 28.573 28.738 -0.001 0.000 0.900 12 Q HN 0.372 nan 8.270 nan 0.000 0.436 13 A N 1.364 124.196 122.820 0.020 0.000 1.933 13 A HA -0.129 4.191 4.320 0.000 0.000 0.218 13 A C 2.319 179.918 177.584 0.026 0.000 1.175 13 A CA 1.602 53.651 52.037 0.020 0.000 0.628 13 A CB -0.751 18.262 19.000 0.022 0.000 0.814 13 A HN 0.388 nan 8.150 nan 0.000 0.444 14 A N -0.606 122.237 122.820 0.039 0.000 1.933 14 A HA 0.036 4.356 4.320 0.000 0.000 0.218 14 A C 2.002 179.608 177.584 0.037 0.000 1.175 14 A CA 1.638 53.704 52.037 0.049 0.000 0.628 14 A CB -0.500 18.550 19.000 0.083 0.000 0.814 14 A HN 0.398 nan 8.150 nan 0.000 0.444 15 L N -2.110 119.127 121.223 0.023 0.000 1.994 15 L HA -0.053 4.287 4.340 0.000 0.000 0.208 15 L C 1.680 178.554 176.870 0.006 0.000 1.071 15 L CA 2.134 56.978 54.840 0.007 0.000 0.745 15 L CB -0.579 41.473 42.059 -0.012 0.000 0.892 15 L HN 0.528 nan 8.230 nan 0.000 0.431 16 R N -2.126 118.377 120.500 0.006 0.000 3.728 16 R HA -0.161 4.179 4.340 0.000 0.000 0.478 16 R C -0.380 175.921 176.300 0.002 0.000 0.932 16 R CA 0.788 56.892 56.100 0.006 0.000 1.317 16 R CB -1.948 28.358 30.300 0.011 0.000 1.987 16 R HN 0.334 nan 8.270 nan 0.000 0.509 17 N N 0.703 119.401 118.700 -0.003 0.000 2.687 17 N HA 0.130 4.870 4.740 0.000 0.000 0.275 17 N C 0.283 175.788 175.510 -0.009 0.000 1.789 17 N CA -0.289 52.758 53.050 -0.005 0.000 0.806 17 N CB 0.924 39.408 38.487 -0.005 0.000 1.256 17 N HN 0.195 nan 8.380 nan 0.000 0.500 18 Q N 0.132 119.927 119.800 -0.008 0.000 2.156 18 Q HA -0.290 4.050 4.340 0.000 0.000 0.211 18 Q C 1.104 177.098 176.000 -0.011 0.000 0.995 18 Q CA 1.834 57.630 55.803 -0.011 0.000 0.877 18 Q CB -0.022 28.711 28.738 -0.008 0.000 0.920 18 Q HN 0.578 nan 8.270 nan 0.000 0.416 19 Q N 0.036 119.832 119.800 -0.007 0.000 2.096 19 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 19 Q C 2.203 178.199 176.000 -0.008 0.000 0.982 19 Q CA 1.337 57.137 55.803 -0.006 0.000 0.850 19 Q CB -0.299 28.438 28.738 -0.003 0.000 0.901 19 Q HN 0.433 nan 8.270 nan 0.000 0.422 20 A N 1.179 123.994 122.820 -0.009 0.000 1.877 20 A HA -0.172 4.148 4.320 0.000 0.000 0.216 20 A C 2.134 179.706 177.584 -0.019 0.000 1.186 20 A CA 1.491 53.521 52.037 -0.012 0.000 0.620 20 A CB -0.507 18.486 19.000 -0.012 0.000 0.822 20 A HN 0.277 nan 8.150 nan 0.000 0.443 21 M N -0.605 118.980 119.600 -0.024 0.000 2.132 21 M HA -0.107 4.373 4.480 0.000 0.000 0.263 21 M C 2.558 178.841 176.300 -0.027 0.000 1.065 21 M CA 1.340 56.620 55.300 -0.032 0.000 1.122 21 M CB -0.514 32.064 32.600 -0.036 0.000 1.365 21 M HN 0.479 nan 8.290 nan 0.000 0.411 22 A N 0.669 123.477 122.820 -0.020 0.000 1.902 22 A HA -0.065 4.255 4.320 0.000 0.000 0.217 22 A C 2.399 179.975 177.584 -0.014 0.000 1.181 22 A CA 2.041 54.069 52.037 -0.016 0.000 0.623 22 A CB -0.896 18.097 19.000 -0.011 0.000 0.818 22 A HN 0.491 nan 8.150 nan 0.000 0.443 23 A N 0.215 123.028 122.820 -0.011 0.000 1.873 23 A HA -0.196 4.124 4.320 0.000 0.000 0.215 23 A C 1.959 179.537 177.584 -0.010 0.000 1.186 23 A CA 2.049 54.082 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 0.657 nan 8.150 nan 0.000 0.442 24 N N -0.273 118.417 118.700 -0.017 0.000 2.036 24 N HA -0.199 4.541 4.740 0.000 0.000 0.195 24 N C 1.583 177.078 175.510 -0.026 0.000 1.037 24 N CA 1.897 54.932 53.050 -0.024 0.000 0.855 24 N CB -0.363 38.102 38.487 -0.038 0.000 1.033 24 N HN 0.294 nan 8.380 nan 0.000 0.423 25 L N 1.092 122.297 121.223 -0.029 0.000 2.079 25 L HA -0.137 4.203 4.340 0.000 0.000 0.210 25 L C 2.340 179.198 176.870 -0.019 0.000 1.081 25 L CA 1.789 56.612 54.840 -0.028 0.000 0.752 25 L CB -1.154 40.887 42.059 -0.029 0.000 0.896 25 L HN 0.432 nan 8.230 nan 0.000 0.433 26 Q N -0.920 118.872 119.800 -0.014 0.000 2.079 26 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 26 Q C 2.118 178.115 176.000 -0.006 0.000 0.974 26 Q CA 1.713 57.511 55.803 -0.008 0.000 0.840 26 Q CB -0.180 28.555 28.738 -0.005 0.000 0.898 26 Q HN 0.625 nan 8.270 nan 0.000 0.430 27 A N 1.349 124.167 122.820 -0.005 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 1.463 53.499 52.037 -0.001 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 -0.274 120.218 120.500 -0.014 0.000 2.073 28 R HA -0.187 4.153 4.340 0.000 0.000 0.234 28 R C 2.287 178.576 176.300 -0.018 0.000 1.134 28 R CA 1.880 57.968 56.100 -0.019 0.000 0.952 28 R CB -0.358 29.926 30.300 -0.025 0.000 0.850 28 R HN 0.696 nan 8.270 nan 0.000 0.433 29 Q N 0.104 119.894 119.800 -0.015 0.000 2.124 29 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 29 Q C 2.276 178.269 176.000 -0.011 0.000 0.977 29 Q CA 1.536 57.330 55.803 -0.014 0.000 0.850 29 Q CB -0.096 28.634 28.738 -0.013 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 2.309 178.424 176.117 -0.003 0.000 1.102 30 I CA 0.747 62.047 61.300 -0.000 0.000 1.385 30 I CB -0.268 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 1.203 121.111 119.914 -0.010 0.000 2.295 31 V HA -0.275 3.845 4.120 0.000 0.000 0.246 31 V C 2.406 178.486 176.094 -0.023 0.000 1.049 31 V CA 1.760 64.049 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 1.986 56.804 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 -0.603 119.185 119.800 -0.020 0.000 2.083 33 Q HA -0.193 4.147 4.340 0.000 0.000 0.198 33 Q C 2.165 178.168 176.000 0.005 0.000 0.969 33 Q CA 1.136 56.932 55.803 -0.010 0.000 0.838 33 Q CB 0.213 28.949 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 0.749 56.569 55.803 0.027 0.000 0.872 34 Q CB 0.427 29.180 28.738 0.025 0.000 0.965 34 Q HN 0.346 nan 8.270 nan 0.000 0.480 35 S N -0.568 115.146 115.700 0.024 0.000 2.634 35 S HA 0.321 4.791 4.470 0.000 0.000 0.261 35 S C -0.581 174.063 174.600 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 0.842 121.121 120.300 -0.035 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 -0.094 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 0.234 nan 4.420 nan 0.000 0.276 37 P C -1.402 175.742 177.300 -0.261 0.000 1.230 37 P CA 0.031 62.914 63.100 -0.362 0.000 0.776 37 P CB 1.055 32.515 31.700 -0.400 0.000 0.888 38 V N 4.735 124.435 119.914 -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 2.344 33.754 31.823 -0.690 0.000 1.008 38 V HN 0.472 nan 8.190 nan 0.000 0.424 39 I N 3.701 124.223 120.570 -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 0.195 0.000 1.008 39 I CA -0.094 61.251 61.300 0.074 0.000 1.104 39 I CB 1.520 39.556 38.000 0.060 0.000 1.264 39 I HN 0.843 nan 8.210 nan 0.000 0.438 40 Q N 6.678 126.681 119.800 0.340 0.000 2.331 40 Q HA 0.296 4.636 4.340 0.000 0.000 0.272 40 Q C -1.443 174.782 176.000 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 31.199 28.738 0.360 0.000 1.312 40 Q HN 0.728 nan 8.270 nan 0.000 0.431 41 Q N 2.046 122.000 119.800 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 0.089 120.010 119.914 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 32.301 31.823 0.128 0.000 0.837 42 V HN 0.834 nan 8.190 nan 0.000 0.450 43 E N -0.619 119.572 120.200 -0.015 0.000 2.400 43 E HA 0.520 4.870 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 2.562 116.997 114.554 -0.198 0.000 2.909 44 T HA 0.558 4.908 4.350 0.000 0.000 0.299 44 T C -1.393 173.004 174.700 -0.504 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 0.794 120.111 119.800 -0.806 0.000 2.438 45 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 45 Q C -1.824 173.880 176.000 -0.494 0.000 0.994 45 Q CA -0.582 54.824 55.803 -0.660 0.000 0.887 45 Q CB 1.928 30.167 28.738 -0.832 0.000 1.432 45 Q HN 0.656 nan 8.270 nan 0.000 0.392 46 T N 3.632 118.056 114.554 -0.217 0.000 2.841 46 T HA 0.815 5.165 4.350 0.000 0.000 0.283 46 T C -1.158 173.561 174.700 0.031 0.000 1.000 46 T CA -0.400 61.612 62.100 -0.147 0.000 0.977 46 T CB 0.468 69.253 68.868 -0.139 0.000 0.979 46 T HN 0.476 nan 8.240 nan 0.000 0.446 47 F N -0.494 119.361 119.950 -0.159 0.000 2.779 47 F HA 0.740 5.267 4.527 0.000 0.000 0.316 47 F C -1.731 174.052 175.800 -0.028 0.000 1.164 47 F CA -1.262 56.710 58.000 -0.047 0.000 0.924 47 F CB 1.243 40.282 39.000 0.065 0.000 1.348 47 F HN 0.330 nan 8.300 nan 0.000 0.467 48 D N 1.380 121.861 120.400 0.136 0.000 2.381 48 D HA 0.426 5.066 4.640 0.000 0.000 0.235 48 D C -2.170 174.267 176.300 0.228 0.000 1.068 48 D CA -2.406 51.626 54.000 0.053 0.000 0.832 48 D CB 2.289 43.142 40.800 0.087 0.000 1.101 48 D HN 0.205 nan 8.370 nan 0.000 0.515 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 0.903 178.329 177.300 0.211 0.000 1.144 49 P CA 0.999 64.237 63.100 0.230 0.000 0.800 49 P CB 0.313 32.022 31.700 0.014 0.000 0.772 50 A N -0.740 122.189 122.820 0.183 0.000 2.015 50 A HA -0.172 4.148 4.320 0.000 0.000 0.219 50 A C 2.056 179.714 177.584 0.122 0.000 1.163 50 A CA 1.576 53.703 52.037 0.150 0.000 0.646 50 A CB -0.822 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 -1.413 117.369 118.700 0.137 0.000 2.387 51 N HA 0.103 4.843 4.740 0.000 0.000 0.176 51 N C 0.746 176.296 175.510 0.067 0.000 1.022 51 N CA 0.574 53.684 53.050 0.100 0.000 0.883 51 N CB 0.207 38.760 38.487 0.110 0.000 1.019 51 N HN 0.558 nan 8.380 nan 0.000 0.435 52 R N -0.743 119.822 120.500 0.107 0.000 2.664 52 R HA 0.262 4.602 4.340 0.000 0.000 0.266 52 R C -0.927 175.372 176.300 -0.001 0.000 1.046 52 R CA -0.070 56.001 56.100 -0.050 0.000 0.885 52 R CB 0.727 30.886 30.300 -0.234 0.000 1.254 52 R HN 0.059 nan 8.270 nan 0.000 0.465 53 S N 0.105 115.725 115.700 -0.134 0.000 2.800 53 S HA 0.215 4.685 4.470 0.000 0.000 0.266 53 S C -0.678 173.937 174.600 0.024 0.000 1.029 53 S CA -0.318 57.933 58.200 0.085 0.000 1.302 53 S CB 0.859 64.185 63.200 0.210 0.000 1.212 53 S HN 0.146 nan 8.310 nan 0.000 0.683 54 V N 2.880 122.577 119.914 -0.363 0.000 2.448 54 V HA 0.679 4.799 4.120 0.000 0.000 0.295 54 V C -1.347 174.361 176.094 -0.644 0.000 1.025 54 V CA -0.423 61.698 62.300 -0.298 0.000 0.859 54 V CB 1.003 32.692 31.823 -0.223 0.000 0.988 54 V HN 0.425 nan 8.190 nan 0.000 0.431 55 F N 2.139 122.016 119.950 -0.121 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 -0.135 0.000 1.078 55 F CA -0.850 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 2.598 123.033 120.400 0.058 0.000 2.441 56 D HA 0.361 5.001 4.640 0.000 0.000 0.231 56 D C -1.175 175.131 176.300 0.010 0.000 1.073 56 D CA -0.085 53.906 54.000 -0.016 0.000 0.850 56 D CB 1.643 42.410 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 0.275 4.395 4.120 0.000 0.000 0.284 57 V C 0.688 176.744 176.094 -0.064 0.000 1.050 57 V CA -0.225 62.058 62.300 -0.027 0.000 0.981 57 V CB 1.680 33.457 31.823 -0.077 0.000 0.990 57 V HN 0.529 nan 8.190 nan 0.000 0.474 58 T N 7.275 121.815 114.554 -0.023 0.000 2.801 58 T HA 0.385 4.735 4.350 0.000 0.000 0.306 58 T C -2.333 172.373 174.700 0.009 0.000 1.020 58 T CA -0.868 61.218 62.100 -0.022 0.000 0.948 58 T CB 1.203 70.066 68.868 -0.010 0.000 0.962 58 T HN 0.474 nan 8.240 nan 0.000 0.465 59 P HA 0.387 nan 4.420 nan 0.000 0.273 59 P C -0.713 176.646 177.300 0.098 0.000 1.250 59 P CA -0.563 62.622 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 1.174 124.044 122.820 0.083 0.000 2.327 60 A HA 0.229 4.549 4.320 0.000 0.000 0.283 60 A C 0.012 177.571 177.584 -0.040 0.000 1.127 60 A CA -0.474 51.560 52.037 -0.005 0.000 0.810 60 A CB -0.378 18.586 19.000 -0.060 0.000 1.066 60 A HN 0.573 nan 8.150 nan 0.000 0.492 61 N N 0.917 119.594 118.700 -0.038 0.000 2.868 61 N HA 0.362 5.102 4.740 0.000 0.000 0.252 61 N C -1.165 174.297 175.510 -0.080 0.000 1.130 61 N CA -0.030 53.001 53.050 -0.033 0.000 1.026 61 N CB 0.938 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 1.558 121.366 119.914 -0.176 0.000 2.733 62 V HA 0.676 4.796 4.120 0.000 0.000 0.306 62 V C 0.638 176.627 176.094 -0.175 0.000 1.084 62 V CA 0.174 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 0.758 nan 8.190 nan 0.000 0.424 63 G N 6.258 115.039 108.800 -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 -0.095 174.812 174.900 0.011 0.000 1.273 63 G CA 0.546 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 0.767 121.365 120.570 0.046 0.000 2.312 64 I HA 0.373 4.543 4.170 0.000 0.000 0.290 64 I C 0.390 176.547 176.117 0.066 0.000 1.008 64 I CA -0.721 60.598 61.300 0.032 0.000 1.226 64 I CB 1.569 39.573 38.000 0.007 0.000 1.371 64 I HN 0.320 nan 8.210 nan 0.000 0.468 65 V N 7.708 127.632 119.914 0.017 0.000 2.461 65 V HA 0.182 4.302 4.120 0.000 0.000 0.275 65 V C 0.925 176.958 176.094 -0.102 0.000 1.047 65 V CA -0.280 61.993 62.300 -0.045 0.000 0.955 65 V CB 1.112 32.862 31.823 -0.121 0.000 0.988 65 V HN 0.753 nan 8.190 nan 0.000 0.471 66 K N 2.932 123.273 120.400 -0.098 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 -0.153 0.000 1.052 66 K CA 0.724 56.992 56.287 -0.031 0.000 0.984 66 K CB 0.761 33.327 32.500 0.111 0.000 0.836 66 K HN 0.899 nan 8.250 nan 0.000 0.490 67 G N 0.218 108.710 108.800 -0.513 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 43.438 45.100 -1.111 0.000 0.836 67 G HN -0.001 nan 8.290 nan 0.000 0.517 68 F N -0.454 118.894 119.950 -1.003 0.000 2.547 68 F HA 0.641 5.168 4.527 0.000 0.000 0.316 68 F C -0.224 175.438 175.800 -0.230 0.000 1.121 68 F CA -0.806 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 4.625 126.103 121.223 0.425 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 -0.477 54.751 54.840 0.647 0.000 0.814 69 L CB 1.070 43.561 42.059 0.720 0.000 1.203 69 L HN 0.400 nan 8.230 nan 0.000 0.423 70 V N 5.647 125.857 119.914 0.493 0.000 2.347 70 V HA 0.400 4.520 4.120 0.000 0.000 0.280 70 V C 0.041 176.330 176.094 0.325 0.000 1.021 70 V CA -0.789 61.741 62.300 0.383 0.000 0.847 70 V CB 1.185 33.165 31.823 0.263 0.000 0.990 70 V HN 0.713 nan 8.190 nan 0.000 0.444 71 K N 4.282 124.789 120.400 0.178 0.000 2.211 71 K HA 0.704 5.024 4.320 0.000 0.000 0.275 71 K C -1.390 175.208 176.600 -0.003 0.000 1.024 71 K CA -0.388 55.748 56.287 -0.251 0.000 0.887 71 K CB 1.596 33.958 32.500 -0.231 0.000 1.084 71 K HN 0.504 nan 8.250 nan 0.000 0.463 72 V N 3.529 123.426 119.914 -0.028 0.000 2.531 72 V HA 0.359 4.479 4.120 0.000 0.000 0.301 72 V C -0.377 175.748 176.094 0.051 0.000 1.034 72 V CA -0.834 61.551 62.300 0.140 0.000 0.865 72 V CB 1.668 33.701 31.823 0.351 0.000 0.995 72 V HN 1.000 nan 8.190 nan 0.000 0.424 73 T N 1.327 115.901 114.554 0.032 0.000 2.887 73 T HA 0.957 5.307 4.350 0.000 0.000 0.288 73 T C -0.489 174.228 174.700 0.028 0.000 1.021 73 T CA -0.538 61.580 62.100 0.030 0.000 1.000 73 T CB 2.271 71.144 68.868 0.008 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 -0.957 176.718 177.584 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 1.351 124.264 122.820 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 0.373 19.401 19.000 0.047 0.000 1.194 75 A HN 0.747 nan 8.150 nan 0.000 0.479 76 I N 2.095 122.676 120.570 0.018 0.000 2.406 76 I HA 0.340 4.510 4.170 0.000 0.000 0.290 76 I C -0.261 175.759 176.117 -0.161 0.000 0.999 76 I CA -0.229 61.007 61.300 -0.107 0.000 1.124 76 I CB 2.411 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 4.459 118.902 114.554 -0.186 0.000 2.771 77 T HA 0.214 4.564 4.350 0.000 0.000 0.281 77 T C -0.053 174.491 174.700 -0.260 0.000 0.982 77 T CA -0.536 61.457 62.100 -0.179 0.000 0.978 77 T CB 0.799 69.601 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 -0.245 52.668 53.050 -0.228 0.000 0.939 78 N CB 0.194 38.558 38.487 -0.204 0.000 1.201 78 N HN 0.666 nan 8.380 nan 0.000 0.511 79 N N 2.278 120.903 118.700 -0.125 0.000 2.383 79 N HA -0.109 4.631 4.740 0.000 0.000 0.192 79 N C -0.192 175.286 175.510 -0.054 0.000 1.141 79 N CA -0.205 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 -0.306 118.696 119.070 -0.112 0.000 2.852 80 H HA 0.167 4.723 4.556 0.000 0.000 0.362 80 H C 1.243 176.532 175.328 -0.065 0.000 1.122 80 H CA 0.742 56.740 56.048 -0.084 0.000 1.419 80 H CB 1.343 31.054 29.762 -0.085 0.000 1.401 80 H HN 0.178 nan 8.280 nan 0.000 0.609 81 A N 2.404 125.017 122.820 -0.343 0.000 1.898 81 A HA -0.112 4.208 4.320 0.000 0.000 0.216 81 A C 1.883 179.496 177.584 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 -4.818 109.900 114.554 0.273 0.000 3.046 82 T HA 0.206 4.556 4.350 0.000 0.000 0.270 82 T C -0.074 174.703 174.700 0.130 0.000 0.920 82 T CA -0.295 61.912 62.100 0.178 0.000 0.874 82 T CB 0.205 69.140 68.868 0.111 0.000 1.214 82 T HN 0.177 nan 8.240 nan 0.000 0.536 83 E N 1.603 121.866 120.200 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 -0.450 55.819 56.400 -0.218 0.000 0.815 83 E CB 2.016 31.363 29.700 -0.587 0.000 1.119 83 E HN 0.516 nan 8.360 nan 0.000 0.393 84 A N 1.916 124.662 122.820 -0.124 0.000 2.247 84 A HA 0.727 5.047 4.320 0.000 0.000 0.313 84 A C -0.111 177.418 177.584 -0.091 0.000 1.109 84 A CA -0.542 51.438 52.037 -0.095 0.000 0.890 84 A CB 0.783 19.752 19.000 -0.052 0.000 1.239 84 A HN 0.400 nan 8.150 nan 0.000 0.506 85 V N -4.076 115.802 119.914 -0.059 0.000 3.078 85 V HA 0.950 5.070 4.120 0.000 0.000 0.311 85 V C -0.243 175.934 176.094 0.138 0.000 1.138 85 V CA -0.330 61.984 62.300 0.024 0.000 1.007 85 V CB 1.126 32.965 31.823 0.027 0.000 1.045 85 V HN 1.911 nan 8.190 nan 0.000 0.432 86 A N 2.443 125.402 122.820 0.231 0.000 2.454 86 A HA 0.852 5.172 4.320 0.000 0.000 0.302 86 A C -0.561 177.155 177.584 0.219 0.000 1.079 86 A CA -0.994 51.197 52.037 0.257 0.000 0.731 86 A CB 1.465 20.530 19.000 0.108 0.000 1.299 86 A HN 1.105 nan 8.150 nan 0.000 0.413 87 L N 1.884 123.125 121.223 0.030 0.000 2.543 87 L HA 0.124 4.464 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 0.159 54.808 54.840 -0.318 0.000 0.871 87 L CB 0.374 42.280 42.059 -0.255 0.000 1.121 87 L HN 0.996 nan 8.230 nan 0.000 0.501 88 T N -1.879 112.547 114.554 -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 -0.223 120.063 120.400 -0.189 0.000 2.178 89 D HA -0.016 4.624 4.640 0.000 0.000 0.201 89 D C 1.526 177.969 176.300 0.237 0.000 0.980 89 D CA 1.062 55.042 54.000 -0.033 0.000 0.842 89 D CB -0.227 40.507 40.800 -0.111 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 -0.950 37.982 39.000 -0.113 0.000 1.097 90 F HN -0.027 nan 8.300 nan 0.000 0.547 91 G N 2.679 111.496 108.800 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 -1.118 173.753 174.900 -0.047 0.000 1.286 91 G CA 0.557 45.593 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 1.601 178.913 177.300 0.019 0.000 1.151 92 P CA 2.273 65.382 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 0.055 122.847 122.820 -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 0.225 0.000 1.154 93 A CA 0.994 52.998 52.037 -0.054 0.000 0.701 93 A CB -0.971 17.887 19.000 -0.236 0.000 0.789 93 A HN 0.125 nan 8.150 nan 0.000 0.465 94 N N -0.382 118.448 118.700 0.217 0.000 2.268 94 N HA 0.184 4.924 4.740 0.000 0.000 0.204 94 N C 1.054 176.708 175.510 0.239 0.000 1.124 94 N CA 0.077 53.277 53.050 0.251 0.000 0.838 94 N CB 0.105 38.720 38.487 0.213 0.000 0.994 94 N HN 0.467 nan 8.380 nan 0.000 0.489 95 L N -0.254 121.144 121.223 0.292 0.000 2.201 95 L HA -0.004 4.336 4.340 0.000 0.000 0.212 95 L C 0.305 177.353 176.870 0.297 0.000 1.105 95 L CA 0.787 55.827 54.840 0.333 0.000 0.775 95 L CB 0.225 42.503 42.059 0.365 0.000 0.913 95 L HN -0.120 nan 8.230 nan 0.000 0.440 96 V N -0.101 119.912 119.914 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 -0.157 0.000 1.020 96 V CA -0.550 61.616 62.300 -0.224 0.000 0.850 96 V CB 1.711 33.084 31.823 -0.750 0.000 0.987 96 V HN 0.162 nan 8.190 nan 0.000 0.436 97 Q N 3.506 123.224 119.800 -0.135 0.000 2.123 97 Q HA 0.195 4.535 4.340 0.000 0.000 0.196 97 Q C 0.468 176.375 176.000 -0.155 0.000 0.958 97 Q CA 1.017 56.783 55.803 -0.062 0.000 0.841 97 Q CB 0.464 29.200 28.738 -0.005 0.000 0.915 97 Q HN 0.627 nan 8.270 nan 0.000 0.455 98 R N -1.056 119.302 120.500 -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 -0.770 175.211 176.094 -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 33.965 31.823 -0.310 0.000 1.014 99 V HN 0.565 nan 8.190 nan 0.000 0.425 100 I N 3.688 124.167 120.570 -0.153 0.000 2.607 100 I HA 0.452 4.622 4.170 0.000 0.000 0.290 100 I C -1.741 174.325 176.117 -0.086 0.000 1.129 100 I CA -0.705 60.516 61.300 -0.133 0.000 1.042 100 I CB 2.373 40.306 38.000 -0.113 0.000 1.242 100 I HN 0.688 nan 8.210 nan 0.000 0.421 101 Y N 6.258 126.414 120.300 -0.241 0.000 2.376 101 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 101 Y C -1.708 174.066 175.900 -0.208 0.000 0.965 101 Y CA -0.696 57.297 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 4.655 124.447 120.300 -0.848 0.000 2.364 102 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 102 Y C -0.100 175.261 175.900 -0.899 0.000 0.975 102 Y CA -1.029 56.730 58.100 -0.568 0.000 1.089 102 Y CB 1.166 39.439 38.460 -0.311 0.000 1.192 102 Y HN 0.716 nan 8.280 nan 0.000 0.454 103 D N 2.687 122.939 120.400 -0.247 0.000 2.451 103 D HA 0.237 4.877 4.640 0.000 0.000 0.259 103 D C -2.208 174.093 176.300 0.001 0.000 1.201 103 D CA -2.287 51.666 54.000 -0.077 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 -0.061 nan 4.420 nan 0.000 0.221 104 P C -0.043 177.283 177.300 0.043 0.000 1.145 104 P CA 1.015 64.137 63.100 0.037 0.000 0.795 104 P CB 0.104 31.836 31.700 0.054 0.000 0.775 105 D N -1.681 118.763 120.400 0.073 0.000 2.358 105 D HA 0.035 4.675 4.640 0.000 0.000 0.224 105 D C 0.462 176.807 176.300 0.075 0.000 1.123 105 D CA 0.049 54.091 54.000 0.070 0.000 0.833 105 D CB -1.062 39.789 40.800 0.085 0.000 0.946 105 D HN 0.207 nan 8.370 nan 0.000 0.505 106 N N 0.638 119.383 118.700 0.076 0.000 2.800 106 N HA -0.260 4.480 4.740 0.000 0.000 0.250 106 N C -0.164 175.461 175.510 0.191 0.000 1.078 106 N CA 0.188 53.302 53.050 0.106 0.000 0.804 106 N CB -0.424 38.092 38.487 0.049 0.000 1.135 106 N HN 0.157 nan 8.380 nan 0.000 0.565 107 Q N 1.618 121.521 119.800 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 0.104 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 0.013 0.000 1.070 108 R CA -0.141 55.862 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 0.821 nan 8.270 nan 0.000 0.477 109 H N 0.193 119.225 119.070 -0.063 0.000 5.067 109 H HA 0.147 4.703 4.556 0.000 0.000 0.118 109 H C 0.075 175.323 175.328 -0.134 0.000 1.355 109 H CA -0.365 55.661 56.048 -0.036 0.000 0.741 109 H CB 0.281 30.091 29.762 0.080 0.000 1.615 109 H HN 0.380 nan 8.280 nan 0.000 0.266 110 T N 1.533 116.092 114.554 0.008 0.000 2.916 110 T HA 0.089 4.439 4.350 0.000 0.000 0.303 110 T C 0.110 174.744 174.700 -0.108 0.000 1.025 110 T CA 0.466 62.492 62.100 -0.123 0.000 1.142 110 T CB 0.319 69.076 68.868 -0.185 0.000 0.947 110 T HN 0.394 nan 8.240 nan 0.000 0.544 111 E N 2.208 122.348 120.200 -0.100 0.000 2.642 111 E HA 0.431 4.781 4.350 0.000 0.000 0.284 111 E C -0.775 175.782 176.600 -0.071 0.000 1.039 111 E CA -0.474 55.868 56.400 -0.096 0.000 0.777 111 E CB 0.909 30.561 29.700 -0.079 0.000 1.473 111 E HN 0.589 nan 8.360 nan 0.000 0.388 112 T N 0.975 115.460 114.554 -0.114 0.000 2.671 112 T HA 0.464 4.814 4.350 0.000 0.000 0.300 112 T C -0.913 173.654 174.700 -0.223 0.000 1.238 112 T CA -0.193 61.835 62.100 -0.121 0.000 1.020 112 T CB 1.047 69.914 68.868 -0.003 0.000 1.503 112 T HN 0.418 nan 8.240 nan 0.000 0.497 113 S N -0.054 115.441 115.700 -0.342 0.000 2.617 113 S HA 0.491 4.961 4.470 0.000 0.000 0.269 113 S C 1.618 175.954 174.600 -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 -0.860 0.000 0.944 113 S HN 1.071 nan 8.310 nan 0.000 0.536 114 G N 1.067 109.667 108.800 -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 1.321 176.211 174.900 -0.017 0.000 1.158 114 G CA 0.749 45.704 45.100 -0.241 0.000 0.771 114 G HN 0.959 nan 8.290 nan 0.000 0.545 115 W N 0.196 121.453 121.300 -0.071 0.000 2.388 115 W HA -0.024 4.636 4.660 0.000 0.000 0.294 115 W C 1.786 177.994 176.519 -0.519 0.000 1.212 115 W CA 0.838 57.955 57.345 -0.380 0.000 1.271 115 W CB -1.034 28.165 29.460 -0.435 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 2.351 177.574 175.328 -0.176 0.000 1.082 116 H CA 1.781 57.608 56.048 -0.369 0.000 1.342 116 H CB -0.122 29.256 29.762 -0.639 0.000 1.389 116 H HN 0.118 nan 8.280 nan 0.000 0.511 117 L N 1.063 122.065 121.223 -0.369 0.000 2.042 117 L HA -0.217 4.123 4.340 0.000 0.000 0.210 117 L C 2.588 179.360 176.870 -0.163 0.000 1.076 117 L CA 2.455 57.112 54.840 -0.304 0.000 0.749 117 L CB -1.111 40.838 42.059 -0.183 0.000 0.893 117 L HN 0.375 nan 8.230 nan 0.000 0.432 118 H N -1.044 117.952 119.070 -0.124 0.000 2.353 118 H HA -0.186 4.370 4.556 0.000 0.000 0.300 118 H C 1.929 177.237 175.328 -0.033 0.000 1.090 118 H CA 2.223 58.192 56.048 -0.132 0.000 1.327 118 H CB -0.584 29.072 29.762 -0.177 0.000 1.383 118 H HN 0.473 nan 8.280 nan 0.000 0.508 119 F N -0.732 119.102 119.950 -0.193 0.000 2.171 119 F HA -0.163 4.364 4.527 0.000 0.000 0.300 119 F C 2.540 178.273 175.800 -0.111 0.000 1.090 119 F CA 0.563 58.502 58.000 -0.103 0.000 1.293 119 F CB -0.059 38.927 39.000 -0.024 0.000 1.013 119 F HN 0.086 nan 8.300 nan 0.000 0.486 120 V N 0.258 120.157 119.914 -0.025 0.000 2.427 120 V HA -0.287 3.833 4.120 0.000 0.000 0.248 120 V C 1.668 177.701 176.094 -0.102 0.000 1.051 120 V CA 1.958 64.226 62.300 -0.053 0.000 1.048 120 V CB -0.772 30.949 31.823 -0.171 0.000 0.666 120 V HN 0.377 nan 8.190 nan 0.000 0.456 121 N N -0.309 118.243 118.700 -0.247 0.000 2.104 121 N HA -0.190 4.550 4.740 0.000 0.000 0.190 121 N C 1.835 177.208 175.510 -0.227 0.000 1.024 121 N CA 1.827 54.611 53.050 -0.443 0.000 0.853 121 N CB -0.198 37.626 38.487 -1.104 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 -0.171 0.000 2.737 122 T HA -0.088 4.262 4.350 0.000 0.000 0.265 122 T C 2.058 176.717 174.700 -0.068 0.000 1.038 122 T CA 1.186 63.254 62.100 -0.053 0.000 1.144 122 T CB -0.331 68.479 68.868 -0.097 0.000 0.866 122 T HN 0.330 nan 8.240 nan 0.000 0.434 123 A N 1.899 124.686 122.820 -0.054 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 -0.029 0.000 1.181 123 A CA 1.395 53.363 52.037 -0.115 0.000 0.627 123 A CB -0.332 18.561 19.000 -0.179 0.000 0.818 123 A HN 0.288 nan 8.150 nan 0.000 0.445 124 K N -0.631 119.759 120.400 -0.017 0.000 2.155 124 K HA -0.138 4.182 4.320 0.000 0.000 0.203 124 K C 2.147 178.724 176.600 -0.037 0.000 1.052 124 K CA 1.444 57.711 56.287 -0.033 0.000 0.948 124 K CB -0.238 32.215 32.500 -0.077 0.000 0.728 124 K HN 0.766 nan 8.250 nan 0.000 0.448 125 Q N -0.068 119.728 119.800 -0.006 0.000 2.187 125 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 125 Q C 0.653 176.636 176.000 -0.030 0.000 0.957 125 Q CA 1.318 57.123 55.803 0.003 0.000 0.857 125 Q CB 0.240 29.031 28.738 0.089 0.000 0.929 125 Q HN 0.442 nan 8.270 nan 0.000 0.453 126 G N -0.631 108.143 108.800 -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 -0.060 174.791 174.900 -0.080 0.000 0.984 126 G CA 0.185 45.251 45.100 -0.056 0.000 0.660 126 G HN 0.825 nan 8.290 nan 0.000 0.525 127 A N -1.273 121.496 122.820 -0.084 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 -0.763 51.216 52.037 -0.096 0.000 0.666 127 A CB 0.705 19.659 19.000 -0.075 0.000 1.281 127 A HN 0.151 nan 8.150 nan 0.000 0.421 128 P HA 0.117 nan 4.420 nan 0.000 0.258 128 P C -0.349 177.010 177.300 0.099 0.000 1.172 128 P CA 0.552 63.661 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 5.759 125.710 119.950 0.002 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 0.030 0.000 1.043 129 F CA 0.378 58.389 58.000 0.018 0.000 1.227 129 F CB -0.397 38.639 39.000 0.060 0.000 1.016 129 F HN 0.274 nan 8.300 nan 0.000 0.556 130 L N 3.587 124.439 121.223 -0.619 0.000 3.839 130 L HA -0.323 4.017 4.340 0.000 0.000 0.416 130 L C 0.620 177.336 176.870 -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 -0.825 0.000 1.891 130 L HN 0.733 nan 8.230 nan 0.000 0.963 131 S N -1.837 113.776 115.700 -0.145 0.000 2.645 131 S HA 0.531 5.001 4.470 0.000 0.000 0.266 131 S C 0.316 174.864 174.600 -0.086 0.000 1.258 131 S CA -0.030 58.123 58.200 -0.077 0.000 0.990 131 S CB 2.195 65.376 63.200 -0.032 0.000 0.967 131 S HN 0.278 nan 8.310 nan 0.000 0.556 132 S N 1.556 117.222 115.700 -0.056 0.000 2.498 132 S HA 0.403 4.873 4.470 0.000 0.000 0.324 132 S C -0.357 174.220 174.600 -0.038 0.000 1.071 132 S CA -0.836 57.335 58.200 -0.048 0.000 1.113 132 S CB -0.044 63.139 63.200 -0.028 0.000 0.976 132 S HN 0.786 nan 8.310 nan 0.000 0.462 133 M N 5.985 125.555 119.600 -0.051 0.000 2.238 133 M HA 0.381 4.861 4.480 0.000 0.000 0.347 133 M C -1.087 175.193 176.300 -0.035 0.000 1.173 133 M CA -0.230 55.041 55.300 -0.047 0.000 1.147 133 M CB 0.636 33.198 32.600 -0.064 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.665 124.564 119.914 -0.025 0.000 2.465 134 V HA 0.501 4.621 4.120 0.000 0.000 0.279 134 V C 0.427 176.510 176.094 -0.019 0.000 1.045 134 V CA -0.239 62.053 62.300 -0.013 0.000 0.938 134 V CB 1.063 32.883 31.823 -0.006 0.000 0.986 134 V HN 1.022 nan 8.190 nan 0.000 0.467 135 T N -0.228 114.319 114.554 -0.011 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 -0.278 61.812 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 -0.059 120.343 120.400 0.002 0.000 2.336 136 D HA 0.074 4.714 4.640 0.000 0.000 0.229 136 D C 0.656 176.973 176.300 0.027 0.000 1.061 136 D CA -0.178 53.830 54.000 0.012 0.000 0.875 136 D CB -0.380 40.424 40.800 0.005 0.000 0.904 136 D HN 0.390 nan 8.370 nan 0.000 0.525 137 S N 1.788 117.514 115.700 0.043 0.000 2.544 137 S HA 0.080 4.550 4.470 0.000 0.000 0.290 137 S C -1.047 173.606 174.600 0.088 0.000 1.276 137 S CA -0.928 57.323 58.200 0.085 0.000 1.075 137 S CB 0.997 64.295 63.200 0.164 0.000 0.849 137 S HN 0.100 nan 8.310 nan 0.000 0.494 138 P HA 0.067 nan 4.420 nan 0.000 0.225 138 P C 0.115 177.430 177.300 0.025 0.000 1.156 138 P CA 0.324 63.446 63.100 0.037 0.000 0.787 138 P CB -0.039 31.674 31.700 0.023 0.000 0.802 139 I N 1.168 121.766 120.570 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 0.274 61.541 61.300 -0.056 0.000 1.426 139 I CB 0.181 38.138 38.000 -0.070 0.000 1.381 139 I HN -0.269 nan 8.210 nan 0.000 0.571 140 K N 6.635 126.928 120.400 -0.178 0.000 3.233 140 K HA 0.084 4.404 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 -0.006 56.207 56.287 -0.124 0.000 1.197 140 K CB -0.565 31.882 32.500 -0.088 0.000 1.431 140 K HN 0.388 nan 8.250 nan 0.000 0.326 141 Y N 0.427 120.715 120.300 -0.020 0.000 2.296 141 Y HA 0.303 4.853 4.550 0.000 0.000 0.343 141 Y C 1.547 177.433 175.900 -0.023 0.000 1.292 141 Y CA 0.576 58.661 58.100 -0.025 0.000 1.490 141 Y CB 0.916 39.359 38.460 -0.028 0.000 1.359 141 Y HN 0.448 nan 8.280 nan 0.000 0.599 142 G N 0.162 109.055 108.800 0.155 0.000 2.332 142 G HA2 -0.043 3.917 3.960 0.000 0.000 0.265 142 G HA3 -0.043 3.917 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 0.522 120.935 120.400 0.022 0.000 2.508 143 D HA 0.444 5.084 4.640 0.000 0.000 0.224 143 D C 1.374 177.681 176.300 0.012 0.000 1.171 143 D CA 0.094 54.101 54.000 0.011 0.000 1.006 143 D CB 0.697 41.503 40.800 0.011 0.000 1.073 143 D HN 0.244 nan 8.370 nan 0.000 0.513 144 V N 2.838 122.758 119.914 0.009 0.000 2.575 144 V HA -0.031 4.089 4.120 0.000 0.000 0.242 144 V C 1.877 177.974 176.094 0.005 0.000 1.045 144 V CA 0.782 63.084 62.300 0.004 0.000 1.065 144 V CB -0.122 31.700 31.823 -0.002 0.000 0.717 144 V HN 0.555 nan 8.190 nan 0.000 0.467 145 M N -0.413 119.189 119.600 0.003 0.000 2.371 145 M HA 0.284 4.764 4.480 0.000 0.000 0.246 145 M C 0.368 176.682 176.300 0.023 0.000 1.103 145 M CA 0.091 55.396 55.300 0.009 0.000 1.010 145 M CB -0.648 31.949 32.600 -0.006 0.000 1.457 145 M HN 0.387 nan 8.290 nan 0.000 0.486 146 N N 1.149 119.862 118.700 0.022 0.000 2.699 146 N HA -0.142 4.598 4.740 0.000 0.000 0.256 146 N C 1.021 176.569 175.510 0.063 0.000 0.993 146 N CA 0.264 53.337 53.050 0.038 0.000 0.759 146 N CB -1.233 37.282 38.487 0.047 0.000 0.906 146 N HN 0.156 nan 8.380 nan 0.000 0.541 147 V N -0.198 119.735 119.914 0.032 0.000 2.287 147 V HA -0.109 4.011 4.120 0.000 0.000 0.248 147 V C 1.408 177.599 176.094 0.163 0.000 1.053 147 V CA 1.559 63.888 62.300 0.049 0.000 1.027 147 V CB 0.021 31.761 31.823 -0.138 0.000 0.646 147 V HN 0.410 nan 8.190 nan 0.000 0.447 148 I N 0.428 121.048 120.570 0.084 0.000 2.410 148 I HA 0.486 4.656 4.170 0.000 0.000 0.286 148 I C -1.140 175.014 176.117 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 0.066 0.000 1.262 148 I HN 0.222 nan 8.210 nan 0.000 0.443 149 D N 5.447 125.888 120.400 0.069 0.000 2.736 149 D HA 0.802 5.442 4.640 0.000 0.000 0.223 149 D C -1.611 174.733 176.300 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 2.623 125.488 122.820 0.075 0.000 2.555 150 A HA 0.631 4.951 4.320 0.000 0.000 0.297 150 A C -2.846 174.816 177.584 0.130 0.000 1.060 150 A CA -1.206 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 0.337 nan 4.420 nan 0.000 0.268 151 P C 1.075 178.506 177.300 0.218 0.000 1.204 151 P CA 0.536 63.735 63.100 0.165 0.000 0.768 151 P CB 1.112 32.895 31.700 0.139 0.000 0.842 152 A N 3.027 125.930 122.820 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 0.197 0.000 1.170 152 A CA 1.994 54.106 52.037 0.124 0.000 0.636 152 A CB -0.901 18.143 19.000 0.073 0.000 0.810 152 A HN 0.643 nan 8.150 nan 0.000 0.448 153 T N -3.854 110.807 114.554 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 0.147 0.000 1.007 153 T CB 1.492 70.400 68.868 0.068 0.000 1.186 153 T HN 0.166 nan 8.240 nan 0.000 0.499 154 I N 1.737 122.251 120.570 -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 1.034 nan 8.210 nan 0.000 0.445 155 A N 4.727 127.498 122.820 -0.082 0.000 2.346 155 A HA 0.704 5.024 4.320 0.000 0.000 0.252 155 A C 0.641 178.186 177.584 -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 -0.037 122.760 122.820 -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 -1.114 17.912 19.000 0.042 0.000 0.979 156 A HN 2.751 nan 8.150 nan 0.000 0.508 157 G N 0.883 109.660 108.800 -0.039 0.000 2.199 157 G HA2 0.139 4.099 3.960 0.000 0.000 0.254 157 G HA3 0.139 4.099 3.960 0.000 0.000 0.254 157 G C 0.565 175.432 174.900 -0.055 0.000 0.982 157 G CA 0.571 45.644 45.100 -0.044 0.000 0.632 157 G HN 2.180 nan 8.290 nan 0.000 0.529 158 A N -0.483 122.296 122.820 -0.068 0.000 2.264 158 A HA 0.846 5.166 4.320 0.000 0.000 0.304 158 A C 0.258 177.787 177.584 -0.092 0.000 1.100 158 A CA 0.685 52.680 52.037 -0.070 0.000 0.839 158 A CB 1.052 20.012 19.000 -0.066 0.000 1.121 158 A HN 0.710 nan 8.150 nan 0.000 0.496 159 T N 0.531 115.041 114.554 -0.073 0.000 2.812 159 T HA 0.611 4.961 4.350 0.000 0.000 0.282 159 T C 0.152 174.818 174.700 -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 70.338 68.868 -0.047 0.000 0.948 159 T HN 1.044 nan 8.240 nan 0.000 0.438 160 G N 1.906 110.664 108.800 -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 -0.879 174.037 174.900 0.027 0.000 1.143 160 G CA -0.576 44.510 45.100 -0.024 0.000 0.914 160 G HN 0.497 nan 8.290 nan 0.000 0.480 161 E N 0.642 120.874 120.200 0.053 0.000 2.158 161 E HA 0.477 4.827 4.350 0.000 0.000 0.271 161 E C -0.907 175.753 176.600 0.100 0.000 0.911 161 E CA -0.516 55.926 56.400 0.070 0.000 0.767 161 E CB 2.378 32.108 29.700 0.050 0.000 1.120 161 E HN 0.133 nan 8.360 nan 0.000 0.405 162 L N 1.415 122.711 121.223 0.121 0.000 2.341 162 L HA 0.538 4.878 4.340 0.000 0.000 0.267 162 L C 0.056 176.990 176.870 0.107 0.000 1.009 162 L CA -0.469 54.451 54.840 0.133 0.000 0.819 162 L CB 2.102 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 2.238 116.850 114.554 0.097 0.000 2.921 163 T HA 0.736 5.086 4.350 0.000 0.000 0.297 163 T C -1.091 173.654 174.700 0.075 0.000 1.013 163 T CA -0.364 61.784 62.100 0.080 0.000 0.990 163 T CB 1.640 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 3.172 122.785 119.600 0.022 0.000 2.501 164 M HA 0.684 5.164 4.480 0.000 0.000 0.293 164 M C -2.375 173.878 176.300 -0.079 0.000 1.192 164 M CA -0.758 54.531 55.300 -0.017 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 -0.329 57.852 58.100 0.135 0.000 1.044 165 Y CB 2.063 40.657 38.460 0.224 0.000 1.230 165 Y HN 0.623 nan 8.280 nan 0.000 0.455 166 Y N 1.207 121.802 120.300 0.491 0.000 2.477 166 Y HA 0.283 4.833 4.550 0.000 0.000 0.347 166 Y C -1.021 175.097 175.900 0.363 0.000 0.981 166 Y CA -1.553 56.728 58.100 0.302 0.000 1.033 166 Y CB 2.037 40.562 38.460 0.108 0.000 1.245 166 Y HN 0.644 nan 8.280 nan 0.000 0.455 167 W N 5.010 126.393 121.300 0.140 0.000 2.361 167 W HA 0.666 5.326 4.660 0.000 0.000 0.314 167 W C -1.903 174.640 176.519 0.040 0.000 1.041 167 W CA -1.021 56.397 57.345 0.121 0.000 1.241 167 W CB 1.451 30.941 29.460 0.051 0.000 1.279 167 W HN 0.311 nan 8.180 nan 0.000 0.436 168 V N 9.397 129.024 119.914 -0.478 0.000 2.334 168 V HA 0.190 4.310 4.120 0.000 0.000 0.267 168 V C -1.587 174.014 176.094 -0.822 0.000 1.040 168 V CA -1.521 60.511 62.300 -0.447 0.000 0.866 168 V CB 0.943 32.633 31.823 -0.221 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 0.035 177.231 177.300 -0.172 0.000 1.261 169 P CA -0.312 62.623 63.100 -0.275 0.000 0.821 169 P CB 2.528 34.388 31.700 0.267 0.000 1.013 170 L N 1.308 122.471 121.223 -0.099 0.000 2.675 170 L HA 0.323 4.663 4.340 0.000 0.000 0.178 170 L C 1.362 178.360 176.870 0.214 0.000 1.135 170 L CA 0.101 54.900 54.840 -0.067 0.000 0.855 170 L CB -0.778 41.106 42.059 -0.292 0.000 1.235 170 L HN 0.325 nan 8.230 nan 0.000 0.499 171 A N -0.907 122.008 122.820 0.158 0.000 2.407 171 A HA -0.013 4.307 4.320 0.000 0.000 0.248 171 A C 0.524 178.260 177.584 0.253 0.000 1.082 171 A CA 0.025 52.177 52.037 0.191 0.000 0.785 171 A CB -0.014 19.061 19.000 0.125 0.000 1.020 171 A HN 0.360 nan 8.150 nan 0.000 0.489 172 Y N 2.254 122.542 120.300 -0.020 0.000 2.181 172 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 172 Y C 1.277 177.129 175.900 -0.079 0.000 1.146 172 Y CA 1.789 59.705 58.100 -0.306 0.000 1.164 172 Y CB 0.020 38.323 38.460 -0.263 0.000 0.982 172 Y HN 0.878 nan 8.280 nan 0.000 0.515 173 S N -2.424 113.253 115.700 -0.040 0.000 2.790 173 S HA 0.269 4.739 4.470 0.000 0.000 0.292 173 S C 0.347 174.929 174.600 -0.030 0.000 1.197 173 S CA -0.622 57.512 58.200 -0.110 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 1.096 121.249 120.200 -0.078 0.000 2.274 174 E HA 0.003 4.353 4.350 0.000 0.000 0.194 174 E C 1.689 178.261 176.600 -0.046 0.000 0.996 174 E CA 1.814 58.170 56.400 -0.073 0.000 0.840 174 E CB -0.318 29.310 29.700 -0.120 0.000 0.772 174 E HN 0.847 nan 8.360 nan 0.000 0.491 175 T N -2.437 112.101 114.554 -0.026 0.000 2.985 175 T HA 0.057 4.407 4.350 0.000 0.000 0.254 175 T C 0.445 175.152 174.700 0.012 0.000 1.021 175 T CA -0.307 61.785 62.100 -0.013 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 1.199 121.628 120.400 0.049 0.000 2.453 176 D HA 0.311 4.951 4.640 0.000 0.000 0.238 176 D C 0.630 176.966 176.300 0.060 0.000 1.088 176 D CA -0.671 53.369 54.000 0.066 0.000 0.854 176 D CB 1.021 41.924 40.800 0.171 0.000 1.076 176 D HN 0.216 nan 8.370 nan 0.000 0.533 177 L N 2.492 123.722 121.223 0.013 0.000 2.627 177 L HA 0.085 4.425 4.340 0.000 0.000 0.233 177 L C 0.776 177.644 176.870 -0.003 0.000 1.144 177 L CA 0.161 55.010 54.840 0.015 0.000 0.892 177 L CB -0.345 41.714 42.059 -0.001 0.000 1.039 177 L HN 0.254 nan 8.230 nan 0.000 0.442 178 T N 0.862 115.380 114.554 -0.060 0.000 2.871 178 T HA 0.226 4.576 4.350 0.000 0.000 0.296 178 T C 1.260 175.950 174.700 -0.016 0.000 0.998 178 T CA 1.056 63.050 62.100 -0.176 0.000 1.162 178 T CB 0.842 69.392 68.868 -0.530 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 0.362 175.375 174.900 0.188 0.000 0.984 179 G CA -0.030 45.190 45.100 0.201 0.000 0.633 179 G HN 1.159 nan 8.290 nan 0.000 0.525 180 A N -0.475 122.408 122.820 0.105 0.000 2.386 180 A HA 0.650 4.970 4.320 0.000 0.000 0.246 180 A C 0.403 178.029 177.584 0.069 0.000 1.089 180 A CA 0.745 52.818 52.037 0.060 0.000 0.790 180 A CB 0.875 19.897 19.000 0.036 0.000 1.042 180 A HN 1.195 nan 8.150 nan 0.000 0.497 181 V N 1.877 121.808 119.914 0.030 0.000 2.448 181 V HA 0.288 4.408 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 61.828 62.300 0.063 0.000 0.859 181 V CB 1.341 33.199 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 0.711 55.580 54.840 0.048 0.000 0.836 182 L CB 0.989 43.081 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 1.292 178.892 177.584 0.028 0.000 1.221 183 A CA -0.134 51.927 52.037 0.039 0.000 0.946 183 A CB -0.256 18.764 19.000 0.033 0.000 1.049 183 A HN 0.731 nan 8.150 nan 0.000 0.529 184 N N -0.110 118.611 118.700 0.035 0.000 2.520 184 N HA -0.068 4.672 4.740 0.000 0.000 0.185 184 N C 1.007 176.568 175.510 0.085 0.000 1.068 184 N CA 1.140 54.226 53.050 0.061 0.000 0.911 184 N CB 0.275 38.813 38.487 0.085 0.000 0.961 184 N HN 0.287 nan 8.380 nan 0.000 0.446 185 V N 0.483 120.446 119.914 0.081 0.000 3.271 185 V HA 0.317 4.437 4.120 0.000 0.000 0.327 185 V C -2.446 173.683 176.094 0.058 0.000 1.389 185 V CA -0.463 61.886 62.300 0.082 0.000 1.156 185 V CB -0.343 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 62.730 63.100 0.034 0.000 1.457 186 P CB 1.670 33.393 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 0.697 56.507 55.803 0.011 0.000 0.888 187 Q CB 0.075 28.817 28.738 0.008 0.000 0.951 187 Q HN 0.457 nan 8.270 nan 0.000 0.469 188 S N 1.799 117.502 115.700 0.006 0.000 2.544 188 S HA 0.006 4.476 4.470 0.000 0.000 0.290 188 S C -0.019 174.578 174.600 -0.005 0.000 1.276 188 S CA -0.376 57.823 58.200 -0.003 0.000 1.075 188 S CB 0.293 63.494 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 -0.590 55.681 56.287 -0.027 0.000 0.940 189 K CB 0.540 33.017 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 -0.719 55.031 55.803 -0.088 0.000 0.906 190 Q CB 1.520 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 1.217 121.570 120.500 -0.246 0.000 2.483 191 R HA 0.379 4.719 4.340 0.000 0.000 0.303 191 R C -1.628 174.556 176.300 -0.193 0.000 0.987 191 R CA -0.736 55.258 56.100 -0.176 0.000 0.881 191 R CB 1.191 31.403 30.300 -0.147 0.000 1.177 191 R HN 0.330 nan 8.270 nan 0.000 0.451 192 L N 3.789 124.908 121.223 -0.173 0.000 2.301 192 L HA 0.391 4.731 4.340 0.000 0.000 0.278 192 L C -0.865 175.906 176.870 -0.165 0.000 1.022 192 L CA -0.256 54.468 54.840 -0.194 0.000 0.854 192 L CB 0.808 42.603 42.059 -0.438 0.000 1.226 192 L HN 0.398 nan 8.230 nan 0.000 0.429 193 K N 6.141 126.472 120.400 -0.115 0.000 2.201 193 K HA 0.598 4.918 4.320 0.000 0.000 0.278 193 K C -1.219 175.258 176.600 -0.204 0.000 1.027 193 K CA -0.410 55.806 56.287 -0.117 0.000 0.909 193 K CB 1.348 33.822 32.500 -0.044 0.000 1.062 193 K HN 0.541 nan 8.250 nan 0.000 0.465 194 L N 2.471 123.547 121.223 -0.244 0.000 2.381 194 L HA 0.358 4.698 4.340 0.000 0.000 0.274 194 L C -0.434 176.200 176.870 -0.394 0.000 0.988 194 L CA -0.621 53.955 54.840 -0.440 0.000 0.824 194 L CB 1.935 43.593 42.059 -0.668 0.000 1.263 194 L HN 0.649 nan 8.230 nan 0.000 0.410 195 E N 3.213 123.160 120.200 -0.421 0.000 2.129 195 E HA 0.449 4.799 4.350 0.000 0.000 0.268 195 E C -1.300 175.122 176.600 -0.296 0.000 0.900 195 E CA -0.608 55.651 56.400 -0.236 0.000 0.755 195 E CB 1.030 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 1.903 121.866 119.950 0.021 0.000 2.370 196 F HA 0.463 4.990 4.527 0.000 0.000 0.319 196 F C 1.076 176.903 175.800 0.046 0.000 1.129 196 F CA -0.545 57.493 58.000 0.063 0.000 1.109 196 F CB 0.838 39.970 39.000 0.219 0.000 1.262 196 F HN 0.507 nan 8.300 nan 0.000 0.534 197 A N 1.661 124.627 122.820 0.244 0.000 2.448 197 A HA 0.395 4.715 4.320 0.000 0.000 0.239 197 A C -0.261 177.381 177.584 0.097 0.000 1.080 197 A CA -0.165 51.974 52.037 0.170 0.000 0.779 197 A CB -0.197 18.953 19.000 0.249 0.000 1.026 197 A HN 0.892 nan 8.150 nan 0.000 0.499 198 N N -0.710 118.103 118.700 0.188 0.000 3.102 198 N HA 0.255 4.995 4.740 0.000 0.000 0.299 198 N C -0.118 175.641 175.510 0.415 0.000 1.482 198 N CA -0.821 52.368 53.050 0.231 0.000 0.785 198 N CB 0.350 38.946 38.487 0.182 0.000 1.680 198 N HN 0.298 nan 8.380 nan 0.000 0.594 199 N N -0.565 118.402 118.700 0.446 0.000 2.520 199 N HA -0.037 4.703 4.740 0.000 0.000 0.185 199 N C -0.026 175.695 175.510 0.352 0.000 1.068 199 N CA 0.669 54.021 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 -1.025 117.813 118.700 0.230 0.000 2.388 200 N HA -0.025 4.715 4.740 0.000 0.000 0.176 200 N C 1.503 177.083 175.510 0.117 0.000 1.062 200 N CA 0.803 53.953 53.050 0.167 0.000 0.895 200 N CB 0.389 38.954 38.487 0.131 0.000 1.018 200 N HN 0.245 nan 8.380 nan 0.000 0.456 201 T N -2.852 111.755 114.554 0.088 0.000 3.000 201 T HA 0.311 4.661 4.350 0.000 0.000 0.248 201 T C 1.850 176.515 174.700 -0.058 0.000 1.034 201 T CA 0.158 62.286 62.100 0.046 0.000 1.060 201 T CB 0.097 69.012 68.868 0.078 0.000 0.983 201 T HN 0.039 nan 8.240 nan 0.000 0.482 202 A N 0.807 123.482 122.820 -0.242 0.000 2.066 202 A HA 0.409 4.729 4.320 0.000 0.000 0.218 202 A C 0.289 177.368 177.584 -0.841 0.000 1.157 202 A CA 0.177 51.835 52.037 -0.632 0.000 0.670 202 A CB -0.626 17.773 19.000 -1.002 0.000 0.804 202 A HN 0.600 nan 8.150 nan 0.000 0.453 203 F N -0.854 119.155 119.950 0.098 0.000 2.477 203 F HA 0.648 5.175 4.527 0.000 0.000 0.335 203 F C 0.220 176.054 175.800 0.057 0.000 1.130 203 F CA -0.808 57.234 58.000 0.069 0.000 0.948 203 F CB 1.749 40.769 39.000 0.032 0.000 1.154 203 F HN 0.051 nan 8.300 nan 0.000 0.439 204 A N 2.208 125.139 122.820 0.186 0.000 2.304 204 A HA 0.854 5.174 4.320 0.000 0.000 0.323 204 A C -0.217 177.425 177.584 0.097 0.000 1.195 204 A CA -0.633 51.469 52.037 0.110 0.000 0.826 204 A CB 0.681 19.713 19.000 0.054 0.000 1.184 204 A HN 0.942 nan 8.150 nan 0.000 0.496 205 A N 1.798 124.664 122.820 0.076 0.000 2.366 205 A HA 0.525 4.845 4.320 0.000 0.000 0.249 205 A C 0.432 178.035 177.584 0.032 0.000 1.084 205 A CA -0.295 51.772 52.037 0.049 0.000 0.794 205 A CB -0.007 19.020 19.000 0.045 0.000 1.034 205 A HN 1.215 nan 8.150 nan 0.000 0.491 206 V N 1.375 121.299 119.914 0.016 0.000 2.694 206 V HA 0.353 4.473 4.120 0.000 0.000 0.306 206 V C 1.705 177.806 176.094 0.011 0.000 1.054 206 V CA 1.857 64.162 62.300 0.009 0.000 1.161 206 V CB 0.014 31.836 31.823 -0.002 0.000 0.916 206 V HN 1.982 nan 8.190 nan 0.000 0.490 207 G N 3.131 111.937 108.800 0.009 0.000 2.225 207 G HA2 -0.127 3.833 3.960 0.000 0.000 0.254 207 G HA3 -0.127 3.833 3.960 0.000 0.000 0.254 207 G C 0.384 175.290 174.900 0.010 0.000 0.988 207 G CA 0.288 45.392 45.100 0.006 0.000 0.625 207 G HN 1.525 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 0.020 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 0.490 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 -1.777 173.757 175.510 0.040 0.000 1.209 209 N CA -1.280 51.807 53.050 0.061 0.000 0.929 209 N CB 1.007 39.533 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 62.898 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 -0.247 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 2.207 56.772 54.840 -0.458 0.000 0.773 211 L CB -0.884 41.148 42.059 -0.045 0.000 0.892 211 L HN -0.120 nan 8.230 nan 0.000 0.436 212 E N -0.007 120.155 120.200 -0.063 0.000 2.474 212 E HA 0.288 4.638 4.350 0.000 0.000 0.195 212 E C 0.685 177.307 176.600 0.036 0.000 1.039 212 E CA 0.574 57.020 56.400 0.078 0.000 0.881 212 E CB -0.064 29.720 29.700 0.140 0.000 0.970 212 E HN 0.577 nan 8.360 nan 0.000 0.486 213 A N 0.748 123.539 122.820 -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 -1.564 118.952 120.570 -0.090 0.000 3.039 214 I HA 0.120 4.290 4.170 0.000 0.000 0.270 214 I C -0.355 175.577 176.117 -0.309 0.000 1.150 214 I CA 0.658 61.873 61.300 -0.142 0.000 1.448 214 I CB -0.010 37.967 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 1.763 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 1.308 121.232 119.800 0.206 0.000 2.389 216 Q HA 0.771 5.112 4.340 0.000 0.000 0.277 216 Q C -0.978 175.079 176.000 0.095 0.000 1.082 216 Q CA -0.641 55.234 55.803 0.120 0.000 0.810 216 Q CB 2.695 31.459 28.738 0.044 0.000 1.374 216 Q HN 0.970 nan 8.270 nan 0.000 0.422 217 G N 0.340 109.171 108.800 0.053 0.000 2.336 217 G HA2 0.351 4.311 3.960 0.000 0.000 0.300 217 G HA3 0.351 4.311 3.960 0.000 0.000 0.300 217 G C -0.207 174.667 174.900 -0.044 0.000 1.375 217 G CA -0.129 44.974 45.100 0.005 0.000 0.885 217 G HN 0.739 nan 8.290 nan 0.000 0.599 218 A N -0.837 121.927 122.820 -0.093 0.000 2.024 218 A HA 0.292 4.612 4.320 0.000 0.000 0.220 218 A C 2.282 179.674 177.584 -0.319 0.000 1.164 218 A CA 2.802 54.744 52.037 -0.159 0.000 0.643 218 A CB -0.493 18.410 19.000 -0.163 0.000 0.806 218 A HN 2.033 nan 8.150 nan 0.000 0.451 219 G N -1.697 106.889 108.800 -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 0.864 45.688 45.100 -0.460 0.000 0.763 219 G HN 0.626 nan 8.290 nan 0.000 0.549 220 A N 1.454 124.221 122.820 -0.087 0.000 1.892 220 A HA 0.102 4.422 4.320 0.000 0.000 0.218 220 A C 2.772 180.346 177.584 -0.016 0.000 1.188 220 A CA 2.236 54.263 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 -0.645 122.193 122.820 0.030 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.346 178.936 177.584 0.011 0.000 1.165 221 A CA 1.808 53.874 52.037 0.050 0.000 0.645 221 A CB -0.358 18.685 19.000 0.071 0.000 0.807 221 A HN 0.489 nan 8.150 nan 0.000 0.453 222 D N -1.236 119.162 120.400 -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 -0.097 40.711 40.800 0.013 0.000 0.981 222 D HN 0.291 nan 8.370 nan 0.000 0.500 223 C N 1.540 120.601 119.300 -0.399 0.000 2.398 223 C HA 0.571 5.031 4.460 0.000 0.000 0.364 223 C C 0.529 175.009 174.990 -0.850 0.000 1.219 223 C CA -0.507 58.032 59.018 -0.798 0.000 2.312 223 C CB 0.875 27.758 27.740 -1.429 0.000 2.428 223 C HN 0.399 nan 8.230 nan 0.000 0.564 224 E N 0.603 120.397 120.200 -0.677 0.000 2.407 224 E HA 0.457 4.807 4.350 0.000 0.000 0.279 224 E C -1.733 174.819 176.600 -0.079 0.000 1.012 224 E CA -0.686 55.588 56.400 -0.211 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 1.462 121.530 119.950 0.198 0.000 2.427 225 F HA 0.157 4.684 4.527 0.000 0.000 0.352 225 F C 1.782 177.603 175.800 0.036 0.000 1.100 225 F CA 0.046 58.129 58.000 0.139 0.000 1.191 225 F CB 1.442 40.514 39.000 0.121 0.000 1.128 225 F HN 0.764 nan 8.300 nan 0.000 0.533 226 E N 2.424 122.734 120.200 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 -1.012 119.223 120.200 0.059 0.000 2.398 227 E HA 0.352 4.702 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 0.543 30.164 29.700 -0.132 0.000 1.294 227 E HN 0.045 nan 8.360 nan 0.000 0.435 228 I N 0.955 121.158 120.570 -0.612 0.000 2.647 228 I HA 0.565 4.735 4.170 0.000 0.000 0.295 228 I C -0.899 174.790 176.117 -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 -1.142 0.000 1.239 228 I HN 0.562 nan 8.210 nan 0.000 0.421 229 S N 4.174 119.653 115.700 -0.369 0.000 2.549 229 S HA 0.782 5.252 4.470 0.000 0.000 0.280 229 S C -1.591 172.947 174.600 -0.103 0.000 1.109 229 S CA -0.435 57.609 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 0.484 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 0.829 5.379 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 1.410 39.916 38.460 0.077 0.000 1.297 230 Y HN 0.436 nan 8.280 nan 0.000 0.463 231 T N 2.881 117.548 114.554 0.189 0.000 2.928 231 T HA 0.536 4.886 4.350 0.000 0.000 0.296 231 T C -1.452 173.332 174.700 0.140 0.000 1.000 231 T CA -0.653 61.470 62.100 0.038 0.000 0.989 231 T CB 1.526 70.358 68.868 -0.060 0.000 1.005 231 T HN 0.625 nan 8.240 nan 0.000 0.442 232 V N 4.069 124.039 119.914 0.092 0.000 2.398 232 V HA 0.488 4.608 4.120 0.000 0.000 0.286 232 V C -1.147 174.980 176.094 0.055 0.000 1.026 232 V CA -0.766 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 2.975 123.457 120.300 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 2.162 122.228 119.800 0.445 0.000 2.271 234 Q HA 0.444 4.784 4.340 0.000 0.000 0.258 234 Q C -0.888 175.279 176.000 0.279 0.000 0.936 234 Q CA -0.573 55.409 55.803 0.298 0.000 0.909 234 Q CB 1.327 30.268 28.738 0.338 0.000 1.253 234 Q HN 0.653 nan 8.270 nan 0.000 0.440 235 S N 4.384 120.152 115.700 0.113 0.000 2.433 235 S HA 0.622 5.092 4.470 0.000 0.000 0.310 235 S C -1.369 173.312 174.600 0.135 0.000 1.097 235 S CA -0.377 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 2.081 122.381 120.300 -0.001 0.000 2.689 236 Y HA 0.727 5.277 4.550 0.000 0.000 0.333 236 Y C -1.809 174.088 175.900 -0.005 0.000 1.190 236 Y CA -1.583 56.503 58.100 -0.023 0.000 1.063 236 Y CB 0.885 39.330 38.460 -0.024 0.000 1.294 236 Y HN 0.414 nan 8.280 nan 0.000 0.466 237 L N 2.401 123.703 121.223 0.132 0.000 2.313 237 L HA 0.478 4.818 4.340 0.000 0.000 0.283 237 L C -0.855 176.111 176.870 0.159 0.000 1.013 237 L CA -0.571 54.291 54.840 0.037 0.000 0.816 237 L CB 1.440 43.504 42.059 0.007 0.000 1.236 237 L HN 0.689 nan 8.230 nan 0.000 0.419 238 D N 1.807 122.279 120.400 0.121 0.000 2.449 238 D HA 0.237 4.877 4.640 0.000 0.000 0.250 238 D C -0.340 176.021 176.300 0.103 0.000 1.050 238 D CA -0.016 54.091 54.000 0.178 0.000 1.024 238 D CB 1.428 42.370 40.800 0.236 0.000 1.218 238 D HN 0.363 nan 8.370 nan 0.000 0.566 239 Q N 0.161 120.014 119.800 0.089 0.000 2.470 239 Q HA -0.172 4.168 4.340 0.000 0.000 0.294 239 Q C -0.480 175.536 176.000 0.028 0.000 1.356 239 Q CA 0.362 56.207 55.803 0.069 0.000 0.805 239 Q CB -1.844 26.943 28.738 0.082 0.000 1.157 239 Q HN 0.471 nan 8.270 nan 0.000 0.431 240 L N 2.006 123.197 121.223 -0.053 0.000 2.490 240 L HA 0.118 4.458 4.340 0.000 0.000 0.274 240 L C -1.054 175.790 176.870 -0.044 0.000 1.201 240 L CA -1.089 53.658 54.840 -0.153 0.000 0.869 240 L CB -0.208 41.552 42.059 -0.498 0.000 1.123 240 L HN 0.010 nan 8.230 nan 0.000 0.484 241 P HA 0.138 nan 4.420 nan 0.000 0.271 241 P C -0.821 176.573 177.300 0.157 0.000 1.216 241 P CA -0.177 62.964 63.100 0.068 0.000 0.771 241 P CB 1.386 33.110 31.700 0.041 0.000 0.864 242 V N 2.467 122.485 119.914 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 1.749 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 1.192 110.040 108.800 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 -0.028 174.890 174.900 0.029 0.000 1.312 243 G CA -0.365 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 -0.273 119.539 119.800 0.020 0.000 2.500 244 Q HA -0.036 4.304 4.340 0.000 0.000 0.213 244 Q C 1.351 177.354 176.000 0.006 0.000 0.974 244 Q CA 0.766 56.575 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 -0.704 118.004 118.700 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 0.999 54.055 53.050 0.010 0.000 0.895 245 N CB 1.155 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 -0.049 108.752 108.800 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 -0.886 174.061 174.900 0.077 0.000 1.176 246 G CA -0.815 44.267 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 -0.108 58.004 58.100 0.021 0.000 1.546 247 Y CB 0.158 38.633 38.460 0.024 0.000 1.248 247 Y HN 0.282 nan 8.280 nan 0.000 0.559 248 I N 6.726 127.406 120.570 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 0.056 0.000 1.078 248 I CA 0.268 61.623 61.300 0.091 0.000 1.292 248 I CB 0.053 38.090 38.000 0.062 0.000 1.423 248 I HN 0.365 nan 8.210 nan 0.000 0.493 249 L N 8.626 129.881 121.223 0.053 0.000 2.401 249 L HA 0.509 4.849 4.340 0.000 0.000 0.266 249 L C -2.421 174.458 176.870 0.016 0.000 0.991 249 L CA -1.878 52.978 54.840 0.027 0.000 0.818 249 L CB 2.527 44.613 42.059 0.044 0.000 1.321 249 L HN 0.344 nan 8.230 nan 0.000 0.413 250 P HA 0.166 nan 4.420 nan 0.000 0.273 250 P C 0.647 177.942 177.300 -0.008 0.000 1.428 250 P CA -0.232 62.862 63.100 -0.010 0.000 0.995 250 P CB 0.654 32.341 31.700 -0.022 0.000 1.286 251 L N 2.683 123.905 121.223 -0.002 0.000 2.131 251 L HA -0.155 4.185 4.340 0.000 0.000 0.210 251 L C 2.369 179.232 176.870 -0.013 0.000 1.092 251 L CA 1.305 56.147 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 -0.429 120.122 120.570 -0.032 0.000 2.233 252 I HA -0.231 3.939 4.170 0.000 0.000 0.243 252 I C 2.109 178.179 176.117 -0.078 0.000 1.093 252 I CA 1.004 62.271 61.300 -0.056 0.000 1.380 252 I CB -0.416 37.539 38.000 -0.074 0.000 1.067 252 I HN 0.200 nan 8.210 nan 0.000 0.413 253 D N 1.336 121.689 120.400 -0.079 0.000 2.106 253 D HA -0.176 4.464 4.640 0.000 0.000 0.191 253 D C 2.194 178.468 176.300 -0.043 0.000 0.997 253 D CA 1.475 55.422 54.000 -0.088 0.000 0.834 253 D CB -0.395 40.368 40.800 -0.061 0.000 0.956 253 D HN 0.276 nan 8.370 nan 0.000 0.448 254 L N 0.408 121.626 121.223 -0.010 0.000 2.465 254 L HA -0.016 4.324 4.340 0.000 0.000 0.224 254 L C 1.711 178.603 176.870 0.038 0.000 1.145 254 L CA 0.738 55.594 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 -3.015 112.691 115.700 0.010 0.000 2.568 255 S HA 0.152 4.622 4.470 0.000 0.000 0.232 255 S C 0.565 175.161 174.600 -0.007 0.000 0.975 255 S CA -0.536 57.672 58.200 0.013 0.000 0.949 255 S CB 0.079 63.283 63.200 0.007 0.000 0.829 255 S HN 0.111 nan 8.310 nan 0.000 0.479 256 T N 2.745 117.283 114.554 -0.027 0.000 2.855 256 T HA 0.602 4.952 4.350 0.000 0.000 0.281 256 T C -0.607 174.086 174.700 -0.011 0.000 1.007 256 T CA -0.615 61.451 62.100 -0.056 0.000 1.009 256 T CB 1.405 70.168 68.868 -0.176 0.000 0.983 256 T HN 0.240 nan 8.240 nan 0.000 0.455 257 L N 2.952 124.169 121.223 -0.010 0.000 2.295 257 L HA 0.505 4.845 4.340 0.000 0.000 0.285 257 L C -1.027 175.930 176.870 0.145 0.000 1.035 257 L CA -1.130 53.685 54.840 -0.041 0.000 0.806 257 L CB 0.873 42.789 42.059 -0.240 0.000 1.214 257 L HN 0.628 nan 8.230 nan 0.000 0.426 258 Y N 4.076 124.429 120.300 0.089 0.000 2.388 258 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 258 Y C -0.927 174.926 175.900 -0.078 0.000 0.963 258 Y CA -1.136 57.064 58.100 0.167 0.000 1.240 258 Y CB 0.655 39.346 38.460 0.385 0.000 1.118 258 Y HN 0.530 nan 8.280 nan 0.000 0.484 259 N N 5.865 124.118 118.700 -0.744 0.000 2.312 259 N HA 0.572 5.312 4.740 0.000 0.000 0.296 259 N C -1.520 173.474 175.510 -0.861 0.000 1.193 259 N CA -0.660 51.893 53.050 -0.829 0.000 0.773 259 N CB 2.368 40.361 38.487 -0.823 0.000 1.435 259 N HN 0.568 nan 8.380 nan 0.000 0.484 260 L N 0.492 121.420 121.223 -0.493 0.000 2.346 260 L HA 0.585 4.925 4.340 0.000 0.000 0.276 260 L C 0.016 176.881 176.870 -0.008 0.000 1.006 260 L CA -0.546 54.180 54.840 -0.190 0.000 0.817 260 L CB 1.716 43.651 42.059 -0.208 0.000 1.272 260 L HN 0.380 nan 8.230 nan 0.000 0.421 261 E N 2.075 122.407 120.200 0.220 0.000 2.390 261 E HA 0.342 4.692 4.350 0.000 0.000 0.277 261 E C -1.508 175.191 176.600 0.166 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 -0.005 118.728 118.700 0.055 0.000 2.453 262 N HA 0.566 5.306 4.740 0.000 0.000 0.290 262 N C -1.085 174.463 175.510 0.063 0.000 1.250 262 N CA -0.610 52.401 53.050 -0.066 0.000 0.815 262 N CB 1.853 40.202 38.487 -0.230 0.000 1.381 262 N HN 0.472 nan 8.380 nan 0.000 0.510 263 S N -1.990 113.747 115.700 0.062 0.000 2.615 263 S HA 0.863 5.333 4.470 0.000 0.000 0.269 263 S C -1.655 173.012 174.600 0.111 0.000 1.161 263 S CA -0.901 57.368 58.200 0.115 0.000 0.817 263 S CB 1.100 64.409 63.200 0.182 0.000 1.131 263 S HN 1.091 nan 8.310 nan 0.000 0.467 264 A N 0.868 123.762 122.820 0.123 0.000 2.414 264 A HA 0.840 5.160 4.320 0.000 0.000 0.306 264 A C -1.155 176.516 177.584 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 -0.699 175.470 176.000 0.282 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 -0.438 122.554 122.820 0.287 0.000 2.486 266 A HA 0.908 5.228 4.320 0.000 0.000 0.289 266 A C 0.211 177.912 177.584 0.196 0.000 1.176 266 A CA -0.136 51.971 52.037 0.117 0.000 0.757 266 A CB 1.610 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 -0.921 107.878 108.800 -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 -0.396 174.488 174.900 -0.027 0.000 1.023 267 G CA -0.078 45.080 45.100 0.098 0.000 0.688 267 G HN 0.781 nan 8.290 nan 0.000 0.499 268 L N 1.384 122.366 121.223 -0.402 0.000 2.397 268 L HA 0.682 5.022 4.340 0.000 0.000 0.271 268 L C 0.585 177.358 176.870 -0.161 0.000 1.148 268 L CA 0.300 54.867 54.840 -0.454 0.000 0.825 268 L CB 1.441 43.107 42.059 -0.656 0.000 1.117 268 L HN 0.162 nan 8.230 nan 0.000 0.456 269 T N 2.412 116.908 114.554 -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 -1.388 60.682 62.100 -0.049 0.000 0.993 269 T CB 1.921 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 0.055 nan 4.420 nan 0.000 0.261 270 P C 0.363 177.635 177.300 -0.045 0.000 1.173 270 P CA 0.440 63.514 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 -0.894 117.766 118.700 -0.067 0.000 2.753 271 N HA -0.144 4.596 4.740 0.000 0.000 0.251 271 N C -0.609 174.868 175.510 -0.055 0.000 1.097 271 N CA 0.755 53.767 53.050 -0.063 0.000 0.786 271 N CB -1.648 36.824 38.487 -0.025 0.000 1.137 271 N HN 0.186 nan 8.380 nan 0.000 0.566 272 V N 0.918 120.795 119.914 -0.062 0.000 2.555 272 V HA 0.233 4.353 4.120 0.000 0.000 0.302 272 V C 0.089 176.156 176.094 -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 3.315 123.701 120.400 -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 0.496 54.478 54.000 -0.030 0.000 0.886 273 D CB 0.416 41.223 40.800 0.011 0.000 1.148 273 D HN 0.342 nan 8.370 nan 0.000 0.483 274 F N 3.596 123.455 119.950 -0.152 0.000 2.385 274 F HA 0.326 4.853 4.527 0.000 0.000 0.360 274 F C -0.719 175.027 175.800 -0.091 0.000 1.122 274 F CA -0.805 57.122 58.000 -0.121 0.000 1.090 274 F CB 0.810 39.710 39.000 -0.167 0.000 1.150 274 F HN -0.000 nan 8.300 nan 0.000 0.472 275 V N 6.967 126.614 119.914 -0.446 0.000 2.384 275 V HA 0.395 4.515 4.120 0.000 0.000 0.287 275 V C -0.568 175.276 176.094 -0.416 0.000 1.020 275 V CA -0.893 61.219 62.300 -0.313 0.000 0.850 275 V CB 1.416 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 5.465 125.232 119.914 -0.245 0.000 2.328 276 V HA 0.317 4.437 4.120 0.000 0.000 0.278 276 V C 0.228 176.189 176.094 -0.221 0.000 1.021 276 V CA -0.591 61.577 62.300 -0.221 0.000 0.838 276 V CB 1.085 32.843 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 -0.199 0.000 2.352 277 Q HA 0.342 4.682 4.340 0.000 0.000 0.260 277 Q C -1.144 174.611 176.000 -0.407 0.000 0.976 277 Q CA -0.016 55.658 55.803 -0.215 0.000 0.881 277 Q CB 0.975 29.644 28.738 -0.114 0.000 1.235 277 Q HN 0.655 nan 8.270 nan 0.000 0.419 278 Y N 0.206 120.255 120.300 -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 -0.735 0.000 1.190 278 Y CA -0.568 57.151 58.100 -0.635 0.000 1.215 278 Y CB 1.084 39.133 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 -0.252 177.130 177.584 -0.337 0.000 1.096 279 A CA -0.728 50.876 52.037 -0.723 0.000 0.822 279 A CB 0.057 18.820 19.000 -0.395 0.000 1.088 279 A HN 0.877 nan 8.150 nan 0.000 0.495 280 N N -1.421 117.114 118.700 -0.275 0.000 2.447 280 N HA 0.478 5.218 4.740 0.000 0.000 0.271 280 N C 0.206 175.613 175.510 -0.173 0.000 1.226 280 N CA -0.021 52.918 53.050 -0.186 0.000 0.980 280 N CB 1.023 39.433 38.487 -0.128 0.000 1.206 280 N HN 1.417 nan 8.380 nan 0.000 0.558 281 L N -3.372 117.798 121.223 -0.087 0.000 3.121 281 L HA -0.220 4.120 4.340 0.000 0.000 0.404 281 L C -1.047 176.103 176.870 0.468 0.000 0.695 281 L CA 1.600 56.546 54.840 0.177 0.000 3.096 281 L CB -1.768 40.336 42.059 0.076 0.000 0.683 281 L HN 0.745 nan 8.230 nan 0.000 0.743 282 Y N 1.899 122.212 120.300 0.022 0.000 2.309 282 Y HA 0.481 5.031 4.550 0.000 0.000 0.327 282 Y C 0.804 176.710 175.900 0.010 0.000 1.172 282 Y CA -0.925 57.050 58.100 -0.209 0.000 1.280 282 Y CB 0.503 38.363 38.460 -1.000 0.000 1.234 282 Y HN 0.068 nan 8.280 nan 0.000 0.512 283 R N 3.860 124.455 120.500 0.159 0.000 2.280 283 R HA 0.201 4.541 4.340 0.000 0.000 0.326 283 R C -1.693 174.667 176.300 0.100 0.000 1.080 283 R CA -0.642 55.549 56.100 0.151 0.000 1.002 283 R CB 0.265 30.590 30.300 0.041 0.000 1.136 283 R HN 0.577 nan 8.270 nan 0.000 0.509 284 Y N 2.951 123.353 120.300 0.169 0.000 2.531 284 Y HA 0.033 4.583 4.550 0.000 0.000 0.347 284 Y C 1.562 177.518 175.900 0.094 0.000 1.024 284 Y CA -0.187 58.026 58.100 0.189 0.000 1.306 284 Y CB 0.606 39.188 38.460 0.203 0.000 1.149 284 Y HN 0.439 nan 8.280 nan 0.000 0.527 285 L N 1.911 123.251 121.223 0.193 0.000 2.162 285 L HA 0.029 4.369 4.340 0.000 0.000 0.205 285 L C 0.766 177.743 176.870 0.178 0.000 1.086 285 L CA 0.624 55.520 54.840 0.093 0.000 0.778 285 L CB -0.126 41.910 42.059 -0.039 0.000 0.928 285 L HN 0.624 nan 8.230 nan 0.000 0.446 286 S N -1.964 113.903 115.700 0.278 0.000 2.570 286 S HA 0.601 5.071 4.470 0.000 0.000 0.270 286 S C -0.616 174.169 174.600 0.308 0.000 1.149 286 S CA -0.684 57.651 58.200 0.226 0.000 0.837 286 S CB 2.380 65.765 63.200 0.308 0.000 1.124 286 S HN -0.071 nan 8.310 nan 0.000 0.465 287 T N 1.979 116.626 114.554 0.154 0.000 2.881 287 T HA 0.612 4.962 4.350 0.000 0.000 0.290 287 T C -0.932 173.737 174.700 -0.052 0.000 1.000 287 T CA -0.420 61.719 62.100 0.065 0.000 0.978 287 T CB 0.881 69.827 68.868 0.129 0.000 0.997 287 T HN 0.660 nan 8.240 nan 0.000 0.443 288 I N 2.278 122.749 120.570 -0.165 0.000 2.465 288 I HA 0.711 4.881 4.170 0.000 0.000 0.291 288 I C -0.375 175.599 176.117 -0.239 0.000 1.014 288 I CA -0.979 60.279 61.300 -0.070 0.000 1.093 288 I CB 1.751 39.814 38.000 0.105 0.000 1.267 288 I HN 0.727 nan 8.210 nan 0.000 0.431 289 A N 6.362 129.105 122.820 -0.130 0.000 2.335 289 A HA 0.745 5.065 4.320 0.000 0.000 0.304 289 A C -1.100 176.589 177.584 0.175 0.000 1.118 289 A CA -0.472 51.506 52.037 -0.098 0.000 0.757 289 A CB 1.381 20.213 19.000 -0.280 0.000 1.188 289 A HN 0.394 nan 8.150 nan 0.000 0.460 290 V N 3.310 123.355 119.914 0.218 0.000 2.370 290 V HA 0.317 4.437 4.120 0.000 0.000 0.283 290 V C -0.664 175.648 176.094 0.362 0.000 1.023 290 V CA -0.388 62.087 62.300 0.292 0.000 0.857 290 V CB 1.205 33.167 31.823 0.232 0.000 0.985 290 V HN 0.778 nan 8.190 nan 0.000 0.443 291 F N 5.322 125.390 119.950 0.197 0.000 2.406 291 F HA 0.369 4.896 4.527 0.000 0.000 0.358 291 F C 0.437 176.141 175.800 -0.160 0.000 1.161 291 F CA -1.855 56.173 58.000 0.047 0.000 1.185 291 F CB 0.184 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 4.135 124.534 120.400 -0.000 0.000 2.435 292 D HA -0.026 4.614 4.640 0.000 0.000 0.230 292 D C -0.066 175.909 176.300 -0.541 0.000 1.215 292 D CA 0.090 53.774 54.000 -0.526 0.000 0.947 292 D CB -0.311 40.429 40.800 -0.100 0.000 1.048 292 D HN 0.257 nan 8.370 nan 0.000 0.512 293 N N 2.868 120.994 118.700 -0.956 0.000 3.178 293 N HA 0.198 4.938 4.740 0.000 0.000 0.300 293 N C 0.738 175.953 175.510 -0.492 0.000 1.242 293 N CA 0.454 52.995 53.050 -0.848 0.000 1.192 293 N CB -0.466 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 0.779 109.387 108.800 -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 0.512 45.491 45.100 -0.203 0.000 0.922 294 G HN 1.084 nan 8.290 nan 0.000 0.503 295 G N -2.335 106.299 108.800 -0.277 0.000 2.195 295 G HA2 -0.053 3.907 3.960 0.000 0.000 0.246 295 G HA3 -0.053 3.907 3.960 0.000 0.000 0.246 295 G C 0.460 175.239 174.900 -0.203 0.000 0.984 295 G CA 0.683 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 0.115 115.563 115.700 -0.420 0.000 2.489 296 S HA 0.770 5.240 4.470 0.000 0.000 0.291 296 S C -0.823 173.386 174.600 -0.652 0.000 1.151 296 S CA -0.337 57.664 58.200 -0.330 0.000 1.082 296 S CB 0.931 63.972 63.200 -0.266 0.000 1.019 296 S HN 0.306 nan 8.310 nan 0.000 0.492 297 F N 2.914 122.763 119.950 -0.170 0.000 2.445 297 F HA 0.441 4.968 4.527 0.000 0.000 0.348 297 F C 0.470 176.211 175.800 -0.099 0.000 1.125 297 F CA -0.853 57.055 58.000 -0.152 0.000 0.983 297 F CB 1.171 40.084 39.000 -0.146 0.000 1.198 297 F HN 0.390 nan 8.300 nan 0.000 0.436 298 N N 1.419 120.118 118.700 -0.000 0.000 2.430 298 N HA 0.514 5.254 4.740 0.000 0.000 0.298 298 N C -0.490 175.089 175.510 0.114 0.000 1.130 298 N CA -0.707 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 0.518 123.402 122.820 0.106 0.000 3.037 299 A HA 0.469 4.789 4.320 0.000 0.000 0.272 299 A C 1.329 179.024 177.584 0.184 0.000 1.723 299 A CA 0.280 52.397 52.037 0.134 0.000 1.413 299 A CB -1.392 17.666 19.000 0.097 0.000 1.112 299 A HN 0.906 nan 8.150 nan 0.000 0.606 300 G N 1.130 110.104 108.800 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 1.281 176.268 174.900 0.146 0.000 0.984 300 G CA 1.607 46.870 45.100 0.270 0.000 0.626 300 G HN 1.497 nan 8.290 nan 0.000 0.540 301 T N -0.730 113.891 114.554 0.111 0.000 3.007 301 T HA 0.058 4.408 4.350 0.000 0.000 0.270 301 T C 1.507 176.239 174.700 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 0.607 nan 8.240 nan 0.000 0.506 302 D N 0.408 120.851 120.400 0.071 0.000 2.368 302 D HA 0.228 4.868 4.640 0.000 0.000 0.218 302 D C 0.218 176.602 176.300 0.141 0.000 1.112 302 D CA -0.467 53.582 54.000 0.082 0.000 0.834 302 D CB -0.273 40.538 40.800 0.018 0.000 0.953 302 D HN 0.471 nan 8.370 nan 0.000 0.505 303 I N 0.421 121.031 120.570 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 -0.882 60.384 61.300 -0.056 0.000 1.068 303 I CB 2.128 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 3.676 122.280 118.700 -0.160 0.000 2.197 304 N HA 0.014 4.754 4.740 0.000 0.000 0.184 304 N C -0.595 174.921 175.510 0.010 0.000 1.030 304 N CA 1.368 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 -1.930 118.290 120.300 -0.133 0.000 2.713 305 Y HA 0.629 5.179 4.550 0.000 0.000 0.335 305 Y C -1.787 173.933 175.900 -0.300 0.000 1.222 305 Y CA -1.429 56.573 58.100 -0.162 0.000 1.061 305 Y CB 0.473 38.882 38.460 -0.086 0.000 1.314 305 Y HN -0.277 nan 8.280 nan 0.000 0.453 306 L N 1.695 122.836 121.223 -0.137 0.000 2.333 306 L HA 0.929 5.269 4.340 0.000 0.000 0.263 306 L C -0.093 176.638 176.870 -0.232 0.000 1.014 306 L CA -0.542 53.972 54.840 -0.543 0.000 0.820 306 L CB 2.202 43.428 42.059 -1.389 0.000 1.352 306 L HN 0.901 nan 8.230 nan 0.000 0.421 307 S N -0.167 115.311 115.700 -0.369 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 -0.628 57.553 58.200 -0.031 0.000 0.815 307 S CB 1.540 64.759 63.200 0.031 0.000 1.119 307 S HN 0.578 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 -1.021 175.006 176.000 0.045 0.000 1.032 308 Q CA -0.597 55.242 55.803 0.060 0.000 0.784 308 Q CB 2.355 31.177 28.738 0.140 0.000 1.264 308 Q HN 0.559 nan 8.270 nan 0.000 0.448 309 R N 1.017 121.549 120.500 0.053 0.000 2.686 309 R HA 0.549 4.889 4.340 0.000 0.000 0.283 309 R C -1.189 175.144 176.300 0.054 0.000 0.978 309 R CA -0.339 55.788 56.100 0.045 0.000 0.897 309 R CB 1.737 32.057 30.300 0.033 0.000 1.192 309 R HN 0.699 nan 8.270 nan 0.000 0.457 310 T N 0.703 115.295 114.554 0.064 0.000 2.794 310 T HA 0.577 4.927 4.350 0.000 0.000 0.280 310 T C 0.227 174.987 174.700 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 3.699 126.562 122.820 0.070 0.000 2.553 311 A HA 0.437 4.757 4.320 0.000 0.000 0.258 311 A C 1.034 178.655 177.584 0.061 0.000 1.069 311 A CA -0.034 52.033 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 1.032 nan 8.150 nan 0.000 0.512 312 N N 0.619 119.340 118.700 0.036 0.000 2.363 312 N HA -0.207 4.533 4.740 0.000 0.000 0.202 312 N C 0.656 176.108 175.510 -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 1.516 121.460 119.950 -0.011 0.000 2.146 313 F HA 0.202 4.729 4.527 0.000 0.000 0.298 313 F C 1.769 177.560 175.800 -0.014 0.000 1.096 313 F CA 1.965 59.958 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 -1.005 114.789 115.700 0.157 0.000 4.014 314 S HA -0.190 4.280 4.470 0.000 0.000 0.638 314 S C -1.246 173.401 174.600 0.077 0.000 1.622 314 S CA -0.314 57.939 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 1.242 121.664 120.400 0.036 0.000 2.302 315 D HA 0.490 5.130 4.640 0.000 0.000 0.248 315 D C 1.250 177.559 176.300 0.014 0.000 1.094 315 D CA 0.404 54.415 54.000 0.018 0.000 0.897 315 D CB 1.119 41.911 40.800 -0.012 0.000 1.200 315 D HN 0.643 nan 8.370 nan 0.000 0.429 316 T N -1.212 113.348 114.554 0.009 0.000 3.044 316 T HA 0.045 4.395 4.350 0.000 0.000 0.250 316 T C 0.692 175.389 174.700 -0.005 0.000 1.081 316 T CA -0.363 61.731 62.100 -0.010 0.000 1.040 316 T CB -0.057 68.793 68.868 -0.029 0.000 0.962 316 T HN 0.596 nan 8.240 nan 0.000 0.506 317 R N 0.284 120.797 120.500 0.022 0.000 2.747 317 R HA 0.304 4.644 4.340 0.000 0.000 0.200 317 R C -0.947 175.426 176.300 0.122 0.000 1.438 317 R CA -0.653 55.473 56.100 0.042 0.000 1.334 317 R CB -0.334 29.964 30.300 -0.002 0.000 1.523 317 R HN 0.084 nan 8.270 nan 0.000 0.741 318 K N 3.005 123.433 120.400 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 -0.175 56.115 56.287 0.005 0.000 0.922 318 K CB 0.520 32.913 32.500 -0.178 0.000 1.057 318 K HN 0.452 nan 8.250 nan 0.000 0.479 319 L N 3.321 124.655 121.223 0.185 0.000 2.371 319 L HA 0.340 4.680 4.340 0.000 0.000 0.262 319 L C -0.424 176.581 176.870 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 0.508 121.012 120.400 0.174 0.000 2.368 320 D HA 0.136 4.776 4.640 0.000 0.000 0.240 320 D C -2.112 174.302 176.300 0.190 0.000 1.169 320 D CA -1.154 52.942 54.000 0.160 0.000 0.906 320 D CB 0.620 41.494 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 1.001 178.473 177.300 0.287 0.000 1.153 321 P CA 1.532 64.736 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 -1.203 119.327 120.400 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 1.595 58.003 56.287 0.201 0.000 0.938 322 K CB -0.698 31.885 32.500 0.139 0.000 0.718 322 K HN 0.157 nan 8.250 nan 0.000 0.442 323 T N 0.517 115.192 114.554 0.200 0.000 2.904 323 T HA -0.149 4.201 4.350 0.000 0.000 0.267 323 T C 1.178 176.012 174.700 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 2.149 123.520 121.300 0.117 0.000 2.381 324 W HA -0.060 4.600 4.660 0.000 0.000 0.301 324 W C 2.442 179.080 176.519 0.197 0.000 1.205 324 W CA 1.214 58.649 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 0.878 123.992 122.820 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 2.452 54.710 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 -0.728 122.183 122.820 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 1.693 53.783 52.037 0.087 0.000 0.623 326 A CB -0.463 18.581 19.000 0.073 0.000 0.818 326 A HN 0.509 nan 8.150 nan 0.000 0.443 327 Q N -0.443 119.365 119.800 0.013 0.000 2.124 327 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 327 Q C 2.116 178.131 176.000 0.025 0.000 0.977 327 Q CA 2.012 57.792 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 1.242 115.849 114.554 0.088 0.000 2.821 328 T HA -0.074 4.276 4.350 0.000 0.000 0.267 328 T C 1.818 176.580 174.700 0.104 0.000 1.046 328 T CA 0.821 63.046 62.100 0.209 0.000 1.139 328 T CB -0.062 69.026 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 0.067 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 0.792 56.902 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 0.151 120.664 120.500 0.022 0.000 2.235 330 R HA 0.016 4.356 4.340 0.000 0.000 0.213 330 R C 1.851 178.163 176.300 0.021 0.000 1.059 330 R CA 0.697 56.806 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 0.454 120.979 120.500 0.042 0.000 2.146 331 R HA 0.152 4.492 4.340 0.000 0.000 0.206 331 R C 2.031 178.313 176.300 -0.030 0.000 1.049 331 R CA 0.773 56.905 56.100 0.054 0.000 1.029 331 R CB 0.028 30.439 30.300 0.186 0.000 0.949 331 R HN 0.314 nan 8.270 nan 0.000 0.471 332 I N -3.939 116.573 120.570 -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 0.097 61.285 61.300 -0.186 0.000 1.124 332 I CB 0.890 38.645 38.000 -0.407 0.000 1.129 332 I HN -0.036 nan 8.210 nan 0.000 0.428 333 A N 0.256 123.016 122.820 -0.100 0.000 2.861 333 A HA -0.216 4.104 4.320 0.000 0.000 0.261 333 A C 0.644 178.178 177.584 -0.084 0.000 1.351 333 A CA 1.689 53.680 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 0.931 69.727 68.868 -0.119 0.000 1.811 334 T HN 0.282 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 0.517 5.157 4.640 0.000 0.000 0.248 335 D C -0.255 175.961 176.300 -0.140 0.000 1.020 335 D CA -0.112 53.853 54.000 -0.059 0.000 0.891 335 D CB 0.815 41.629 40.800 0.023 0.000 1.187 335 D HN 0.330 nan 8.370 nan 0.000 0.443 336 F N 0.634 120.516 119.950 -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 -1.260 56.595 58.000 -0.242 0.000 1.192 336 F CB 0.035 38.787 39.000 -0.413 0.000 1.256 336 F HN 0.079 nan 8.300 nan 0.000 0.558 337 P HA -0.005 nan 4.420 nan 0.000 0.270 337 P C -1.197 176.128 177.300 0.042 0.000 1.227 337 P CA -0.265 62.891 63.100 0.094 0.000 0.788 337 P CB 0.325 32.175 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 0.144 4.464 4.320 0.000 0.000 0.280 338 K C 1.285 177.942 176.600 0.096 0.000 1.004 338 K CA 1.233 57.556 56.287 0.059 0.000 1.071 338 K CB -0.730 31.826 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 0.010 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 0.019 174.864 174.900 -0.092 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 1.043 120.734 119.914 -0.370 0.000 2.370 340 V HA 0.644 4.764 4.120 0.000 0.000 0.279 340 V C -0.301 175.422 176.094 -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 4.266 124.610 120.300 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 -0.773 57.473 58.100 0.244 0.000 1.089 341 Y CB 1.743 40.289 38.460 0.143 0.000 1.192 341 Y HN 0.638 nan 8.280 nan 0.000 0.454 342 Y N 2.438 123.027 120.300 0.482 0.000 2.468 342 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 342 Y C -1.127 175.057 175.900 0.472 0.000 1.021 342 Y CA -1.802 56.482 58.100 0.307 0.000 1.079 342 Y CB 1.701 40.259 38.460 0.163 0.000 1.226 342 Y HN 0.798 nan 8.280 nan 0.000 0.460 343 C N 6.545 125.559 119.300 -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 -0.024 27.887 27.740 0.285 0.000 1.897 343 C HN 0.887 nan 8.230 nan 0.000 0.446 344 D N 3.975 124.056 120.400 -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 0.237 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 3.440 122.136 118.700 -0.008 0.000 2.451 345 N HA 0.101 4.841 4.740 0.000 0.000 0.271 345 N C 1.086 176.612 175.510 0.027 0.000 1.410 345 N CA -0.160 52.895 53.050 0.009 0.000 0.884 345 N CB 0.710 39.210 38.487 0.021 0.000 1.332 345 N HN 0.358 nan 8.380 nan 0.000 0.498 346 R N 0.485 121.012 120.500 0.045 0.000 2.081 346 R HA -0.045 4.295 4.340 0.000 0.000 0.235 346 R C 0.775 177.082 176.300 0.012 0.000 1.131 346 R CA 1.154 57.278 56.100 0.040 0.000 0.960 346 R CB 0.095 30.456 30.300 0.102 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 0.183 176.482 176.300 -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 0.818 121.216 120.400 -0.003 0.000 2.752 348 K HA 0.287 4.607 4.320 0.000 0.000 0.199 348 K C -2.755 173.847 176.600 0.004 0.000 1.069 348 K CA -1.431 54.853 56.287 -0.004 0.000 1.033 348 K CB 2.478 34.970 32.500 -0.014 0.000 1.229 348 K HN -0.127 nan 8.250 nan 0.000 0.572 349 P HA -0.029 nan 4.420 nan 0.000 0.266 349 P C -0.094 177.249 177.300 0.071 0.000 1.195 349 P CA -0.192 62.936 63.100 0.046 0.000 0.768 349 P CB 0.460 32.184 31.700 0.039 0.000 0.838 350 I N 3.751 124.354 120.570 0.055 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 0.201 0.000 1.134 350 I CA 0.415 61.695 61.300 -0.033 0.000 1.410 350 I CB -1.164 36.572 38.000 -0.440 0.000 1.392 350 I HN 0.419 nan 8.210 nan 0.000 0.545 351 Y N 6.027 126.325 120.300 -0.003 0.000 2.317 351 Y HA 0.154 4.704 4.550 0.000 0.000 0.329 351 Y C 1.138 177.041 175.900 0.006 0.000 1.101 351 Y CA -0.966 57.159 58.100 0.043 0.000 1.228 351 Y CB 1.359 39.845 38.460 0.044 0.000 1.123 351 Y HN 0.701 nan 8.280 nan 0.000 0.457 352 T N 0.907 115.332 114.554 -0.214 0.000 2.951 352 T HA -0.105 4.245 4.350 0.000 0.000 0.268 352 T C 1.724 176.241 174.700 -0.305 0.000 1.073 352 T CA 1.218 63.187 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 0.167 121.139 121.223 -0.418 0.000 3.513 353 L HA -0.285 4.055 4.340 0.000 0.000 0.286 353 L C 0.863 177.627 176.870 -0.177 0.000 1.021 353 L CA 1.816 56.440 54.840 -0.360 0.000 0.829 353 L CB -1.682 40.234 42.059 -0.238 0.000 1.000 353 L HN 0.576 nan 8.230 nan 0.000 0.601 354 Q N -2.059 117.669 119.800 -0.120 0.000 2.312 354 Q HA 0.324 4.664 4.340 0.000 0.000 0.263 354 Q C -0.648 175.336 176.000 -0.026 0.000 0.995 354 Q CA -0.975 54.802 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 1.095 121.347 120.300 -0.080 0.000 2.745 355 Y HA 0.067 4.617 4.550 0.000 0.000 0.335 355 Y C 1.276 177.146 175.900 -0.050 0.000 1.212 355 Y CA 2.076 60.132 58.100 -0.073 0.000 1.535 355 Y CB 0.051 38.462 38.460 -0.080 0.000 1.220 355 Y HN 0.975 nan 8.280 nan 0.000 0.531 356 G N 4.003 112.624 108.800 -0.299 0.000 2.157 356 G HA2 -0.373 3.587 3.960 0.000 0.000 0.248 356 G HA3 -0.373 3.587 3.960 0.000 0.000 0.248 356 G C 0.950 175.826 174.900 -0.040 0.000 0.979 356 G CA 0.378 45.404 45.100 -0.123 0.000 0.650 356 G HN 0.658 nan 8.290 nan 0.000 0.529 357 N N -0.413 118.260 118.700 -0.045 0.000 2.272 357 N HA 0.044 4.784 4.740 0.000 0.000 0.185 357 N C 0.857 176.366 175.510 -0.001 0.000 1.014 357 N CA 1.621 54.661 53.050 -0.016 0.000 0.870 357 N CB 0.089 38.559 38.487 -0.028 0.000 0.975 357 N HN 0.527 nan 8.380 nan 0.000 0.433 358 V N -0.941 118.969 119.914 -0.006 0.000 2.735 358 V HA 0.796 4.916 4.120 0.000 0.000 0.310 358 V C 0.389 176.595 176.094 0.187 0.000 1.061 358 V CA -0.931 61.398 62.300 0.048 0.000 0.913 358 V CB 1.829 33.623 31.823 -0.047 0.000 1.005 358 V HN 0.145 nan 8.190 nan 0.000 0.428 359 G N 1.632 110.553 108.800 0.202 0.000 2.619 359 G HA2 0.670 4.630 3.960 0.000 0.000 0.296 359 G HA3 0.670 4.630 3.960 0.000 0.000 0.296 359 G C -1.928 173.123 174.900 0.251 0.000 1.334 359 G CA -0.635 44.572 45.100 0.177 0.000 0.934 359 G HN 0.486 nan 8.290 nan 0.000 0.476 360 F N 1.846 121.797 119.950 0.001 0.000 2.410 360 F HA 0.636 5.163 4.527 0.000 0.000 0.349 360 F C -0.216 175.562 175.800 -0.037 0.000 1.117 360 F CA -0.507 57.520 58.000 0.045 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 6.546 126.154 119.914 -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 -0.871 61.244 62.300 -0.307 0.000 0.889 361 V CB 1.611 33.343 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 -0.633 61.469 62.300 -0.331 0.000 0.856 362 V CB 1.939 33.595 31.823 -0.279 0.000 1.001 362 V HN 0.896 nan 8.190 nan 0.000 0.424 363 N N 7.085 125.429 118.700 -0.593 0.000 2.546 363 N HA 0.371 5.111 4.740 0.000 0.000 0.238 363 N C -2.727 172.491 175.510 -0.487 0.000 0.984 363 N CA -1.616 51.069 53.050 -0.608 0.000 0.935 363 N CB 2.494 40.303 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 0.199 177.428 177.300 -0.118 0.000 1.239 364 P CA -0.197 62.766 63.100 -0.228 0.000 0.789 364 P CB 2.087 33.646 31.700 -0.235 0.000 0.933 365 K N 1.620 121.996 120.400 -0.041 0.000 2.128 365 K HA 0.045 4.365 4.320 0.000 0.000 0.202 365 K C 0.515 177.115 176.600 -0.000 0.000 1.050 365 K CA 1.034 57.308 56.287 -0.023 0.000 0.966 365 K CB 0.158 32.656 32.500 -0.004 0.000 0.759 365 K HN 0.646 nan 8.250 nan 0.000 0.454 366 T N -1.417 113.157 114.554 0.033 0.000 2.886 366 T HA 0.517 4.867 4.350 0.000 0.000 0.292 366 T C -0.860 173.871 174.700 0.052 0.000 1.012 366 T CA -0.927 61.184 62.100 0.017 0.000 0.982 366 T CB 2.020 70.880 68.868 -0.012 0.000 1.018 366 T HN -0.180 nan 8.240 nan 0.000 0.451 367 V N 4.158 124.084 119.914 0.020 0.000 2.443 367 V HA 0.467 4.587 4.120 0.000 0.000 0.293 367 V C -0.320 175.754 176.094 -0.032 0.000 1.021 367 V CA -1.030 61.289 62.300 0.031 0.000 0.848 367 V CB 1.318 33.150 31.823 0.015 0.000 0.998 367 V HN 0.900 nan 8.190 nan 0.000 0.424 368 N N 2.559 121.211 118.700 -0.079 0.000 2.413 368 N HA 0.305 5.045 4.740 0.000 0.000 0.266 368 N C -0.021 175.445 175.510 -0.072 0.000 1.238 368 N CA -0.654 52.342 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 1.221 120.984 119.800 -0.063 0.000 2.337 369 Q HA 0.065 4.405 4.340 0.000 0.000 0.270 369 Q C -0.092 175.876 176.000 -0.053 0.000 1.002 369 Q CA 0.369 56.144 55.803 -0.047 0.000 0.888 369 Q CB 0.095 28.811 28.738 -0.037 0.000 1.222 369 Q HN 0.471 nan 8.270 nan 0.000 0.400 370 N N -1.137 117.540 118.700 -0.037 0.000 2.776 370 N HA -0.178 4.562 4.740 0.000 0.000 0.249 370 N C -0.725 174.759 175.510 -0.043 0.000 1.111 370 N CA 0.991 54.023 53.050 -0.031 0.000 0.711 370 N CB -1.291 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 0.701 5.021 4.320 0.000 0.000 0.257 371 A C 0.869 178.450 177.584 -0.005 0.000 1.087 371 A CA 0.182 52.206 52.037 -0.020 0.000 0.798 371 A CB 0.674 19.701 19.000 0.045 0.000 1.033 371 A HN 0.478 nan 8.150 nan 0.000 0.488 372 R N 0.542 121.073 120.500 0.053 0.000 2.709 372 R HA 0.575 4.915 4.340 0.000 0.000 0.270 372 R C -2.144 174.220 176.300 0.106 0.000 1.038 372 R CA -0.926 55.188 56.100 0.025 0.000 0.872 372 R CB 0.783 31.118 30.300 0.059 0.000 1.259 372 R HN 0.452 nan 8.270 nan 0.000 0.473 373 L N 2.527 123.800 121.223 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 -1.045 53.878 54.840 0.137 0.000 0.812 373 L CB 1.645 43.787 42.059 0.140 0.000 1.223 373 L HN 0.448 nan 8.230 nan 0.000 0.421 374 L N 4.772 126.123 121.223 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 54.715 54.840 0.264 0.000 0.820 374 L CB 1.123 43.459 42.059 0.462 0.000 1.204 374 L HN 0.488 nan 8.230 nan 0.000 0.424 375 M N 2.405 122.007 119.600 0.004 0.000 2.367 375 M HA 0.549 5.029 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 -0.300 0.000 1.068 375 M CB 1.449 33.827 32.600 -0.371 0.000 1.602 375 M HN 0.564 nan 8.290 nan 0.000 0.457 376 G N 2.447 110.771 108.800 -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 -0.284 44.136 45.100 -1.133 0.000 1.005 376 G HN 0.581 nan 8.290 nan 0.000 0.509 377 Y N 0.196 120.498 120.300 0.003 0.000 2.499 377 Y HA 0.568 5.118 4.550 0.000 0.000 0.347 377 Y C 0.283 176.416 175.900 0.388 0.000 0.987 377 Y CA -0.909 57.399 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 2.374 122.882 120.200 0.512 0.000 2.176 378 E HA 0.418 4.768 4.350 0.000 0.000 0.267 378 E C -1.725 175.016 176.600 0.236 0.000 0.893 378 E CA -0.757 55.785 56.400 0.236 0.000 0.761 378 E CB 1.687 31.559 29.700 0.286 0.000 1.133 378 E HN 0.560 nan 8.360 nan 0.000 0.409 379 Y N 0.858 121.141 120.300 -0.027 0.000 2.670 379 Y HA 0.588 5.138 4.550 0.000 0.000 0.334 379 Y C -1.703 174.131 175.900 -0.111 0.000 1.185 379 Y CA -1.447 56.543 58.100 -0.182 0.000 1.053 379 Y CB 1.018 39.219 38.460 -0.432 0.000 1.298 379 Y HN 0.305 nan 8.280 nan 0.000 0.459 380 F N 0.632 120.678 119.950 0.160 0.000 2.522 380 F HA 0.704 5.231 4.527 0.000 0.000 0.324 380 F C 0.042 175.893 175.800 0.084 0.000 1.077 380 F CA -0.977 57.066 58.000 0.072 0.000 0.944 380 F CB 2.562 41.555 39.000 -0.011 0.000 1.175 380 F HN 0.697 nan 8.300 nan 0.000 0.468 381 T N 1.140 115.838 114.554 0.240 0.000 3.159 381 T HA 0.201 4.551 4.350 0.000 0.000 0.343 381 T C -1.084 173.665 174.700 0.082 0.000 1.364 381 T CA -0.839 61.351 62.100 0.149 0.000 1.102 381 T CB 0.999 69.913 68.868 0.076 0.000 1.263 381 T HN 0.686 nan 8.240 nan 0.000 0.477 382 S N 4.639 120.398 115.700 0.099 0.000 2.509 382 S HA 0.154 4.624 4.470 0.000 0.000 0.287 382 S C 1.463 176.103 174.600 0.066 0.000 1.248 382 S CA -0.301 57.934 58.200 0.058 0.000 1.089 382 S CB 0.479 63.716 63.200 0.062 0.000 0.900 382 S HN 0.815 nan 8.310 nan 0.000 0.496 383 R N 2.397 122.919 120.500 0.036 0.000 2.154 383 R HA -0.117 4.223 4.340 0.000 0.000 0.248 383 R C 2.037 178.367 176.300 0.049 0.000 1.155 383 R CA 2.045 58.163 56.100 0.030 0.000 0.979 383 R CB -1.056 29.252 30.300 0.013 0.000 0.869 383 R HN 0.764 nan 8.270 nan 0.000 0.452 384 T N 0.566 115.150 114.554 0.051 0.000 2.812 384 T HA -0.094 4.256 4.350 0.000 0.000 0.264 384 T C 1.518 176.258 174.700 0.066 0.000 1.042 384 T CA 1.104 63.235 62.100 0.053 0.000 1.140 384 T CB -0.048 68.846 68.868 0.043 0.000 0.870 384 T HN 0.378 nan 8.240 nan 0.000 0.445 385 E N 0.746 120.997 120.200 0.086 0.000 2.051 385 E HA -0.095 4.255 4.350 0.000 0.000 0.192 385 E C 2.047 178.724 176.600 0.128 0.000 0.991 385 E CA 0.924 57.387 56.400 0.105 0.000 0.799 385 E CB -0.256 29.530 29.700 0.142 0.000 0.748 385 E HN 0.278 nan 8.360 nan 0.000 0.449 386 L N 0.393 121.720 121.223 0.174 0.000 2.093 386 L HA -0.146 4.194 4.340 0.000 0.000 0.208 386 L C 2.390 179.342 176.870 0.136 0.000 1.085 386 L CA 1.014 55.993 54.840 0.232 0.000 0.755 386 L CB -0.937 41.267 42.059 0.243 0.000 0.904 386 L HN 0.065 nan 8.230 nan 0.000 0.435 387 V N -0.001 119.970 119.914 0.094 0.000 2.287 387 V HA -0.279 3.841 4.120 0.000 0.000 0.248 387 V C 2.042 178.169 176.094 0.055 0.000 1.053 387 V CA 2.353 64.693 62.300 0.067 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 -0.139 118.591 118.700 0.051 0.000 2.463 388 N HA 0.297 5.037 4.740 0.000 0.000 0.183 388 N C 0.751 176.276 175.510 0.025 0.000 1.064 388 N CA 0.988 54.059 53.050 0.034 0.000 0.879 388 N CB 0.384 38.889 38.487 0.030 0.000 1.148 388 N HN 0.517 nan 8.380 nan 0.000 0.451 389 A N 0.035 122.872 122.820 0.028 0.000 2.956 389 A HA 0.712 5.032 4.320 0.000 0.000 0.294 389 A C 0.327 177.900 177.584 -0.017 0.000 0.993 389 A CA -0.356 51.685 52.037 0.006 0.000 1.032 389 A CB -0.226 18.781 19.000 0.013 0.000 1.129 389 A HN 0.147 nan 8.150 nan 0.000 0.505 390 G N -0.903 107.875 108.800 -0.038 0.000 2.569 390 G HA2 0.703 4.663 3.960 0.000 0.000 0.300 390 G HA3 0.703 4.663 3.960 0.000 0.000 0.300 390 G C -0.717 174.118 174.900 -0.108 0.000 1.269 390 G CA -0.437 44.573 45.100 -0.150 0.000 0.959 390 G HN 0.240 nan 8.290 nan 0.000 0.478 391 T N -0.668 113.803 114.554 -0.140 0.000 2.693 391 T HA 0.462 4.812 4.350 0.000 0.000 0.304 391 T C -0.050 174.665 174.700 0.026 0.000 1.471 391 T CA -0.454 61.653 62.100 0.012 0.000 0.993 391 T CB 1.252 70.129 68.868 0.016 0.000 1.554 391 T HN 0.429 nan 8.240 nan 0.000 0.496 392 I N 0.515 121.144 120.570 0.099 0.000 4.412 392 I HA 0.374 4.544 4.170 0.000 0.000 0.217 392 I C 0.650 176.851 176.117 0.140 0.000 1.248 392 I CA -1.028 60.311 61.300 0.065 0.000 1.427 392 I CB 0.363 38.412 38.000 0.082 0.000 1.430 392 I HN 0.807 nan 8.210 nan 0.000 0.486 393 S N 1.248 116.979 115.700 0.051 0.000 3.074 393 S HA -0.022 4.448 4.470 0.000 0.000 0.359 393 S C -0.300 174.354 174.600 0.091 0.000 1.207 393 S CA -0.219 58.014 58.200 0.056 0.000 1.061 393 S CB -0.753 62.499 63.200 0.086 0.000 0.769 393 S HN 0.498 nan 8.310 nan 0.000 0.512 394 T N 4.596 119.212 114.554 0.103 0.000 2.809 394 T HA 0.431 4.781 4.350 0.000 0.000 0.284 394 T C 0.497 175.205 174.700 0.014 0.000 0.992 394 T CA -0.600 61.566 62.100 0.109 0.000 0.957 394 T CB 1.550 70.623 68.868 0.342 0.000 0.942 394 T HN 0.748 nan 8.240 nan 0.000 0.439 395 T N 0.000 114.546 114.554 -0.013 0.000 3.816 395 T HA 0.000 4.350 4.350 0.000 0.000 0.228 395 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 395 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 395 T HN 0.000 nan 8.240 nan 0.000 0.658