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 1crz_1_A DATA FIRST_RESID 7 DATA SEQUENCE DSGVDSGRPI GVVPFQWAGP GAAPEDIGGI VAADLRNSGK FNPLDRARLP DATA SEQUENCE QQPGSAQEVQ PAAWSALGID AVVVGQVTPN PDGSYNVAYQ LVDTGGAPGT DATA SEQUENCE VLAQNSYKVN KQWLRYAGHT ASDEVFEKLT GIKGAFRTRI AYVVQTNGGQ DATA SEQUENCE FPYELRVSDY DGYNQFVVHR SPQPLXSPAW SPDGSKLAYV TFESGRSALV DATA SEQUENCE IQTLANGAVR QVASFPRHNG APAFSPDGSK LAFALSKTGS LNLYVXDLAS DATA SEQUENCE GQIRQVTDGR SNNTEPTWFP DSQNLAFTSD QAGRPQVYKV NINGGAPQRI DATA SEQUENCE TWEGSQNQDA DVSSDGKFXV XVSSNGGQQH IAKQDLATGG VQVLSSTFLD DATA SEQUENCE ETPSLAPNGT XVIYSSSQGX GSVLNLVSTD GRFKARLPAT DGQVKFPAWS DATA SEQUENCE PYL 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.260 176.300 -0.066 0.000 2.045 7 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 7 D CB 0.000 40.763 40.800 -0.063 0.000 0.688 8 S N -0.499 115.160 115.700 -0.067 0.000 2.460 8 S HA 0.277 4.720 4.470 -0.045 0.000 0.226 8 S C 1.701 176.273 174.600 -0.048 0.000 1.057 8 S CA 0.387 58.553 58.200 -0.057 0.000 0.948 8 S CB 0.168 63.337 63.200 -0.051 0.000 0.822 8 S HN 0.442 nan 8.310 nan 0.000 0.512 9 G N 2.269 111.041 108.800 -0.047 0.000 2.396 9 G HA2 -0.180 3.753 3.960 -0.045 0.000 0.288 9 G HA3 -0.180 3.753 3.960 -0.045 0.000 0.288 9 G C -0.176 174.709 174.900 -0.026 0.000 0.926 9 G CA 0.490 45.568 45.100 -0.037 0.000 1.211 9 G HN 0.402 nan 8.290 nan 0.000 0.496 10 V N -0.295 119.607 119.914 -0.020 0.000 3.167 10 V HA 0.432 4.525 4.120 -0.045 0.000 0.310 10 V C 1.262 177.356 176.094 -0.000 0.000 1.207 10 V CA -0.191 62.101 62.300 -0.013 0.000 1.059 10 V CB 1.737 33.547 31.823 -0.022 0.000 1.079 10 V HN 0.330 nan 8.190 nan 0.000 0.446 11 D N 0.680 121.082 120.400 0.004 0.000 2.062 11 D HA -0.077 4.535 4.640 -0.045 0.000 0.249 11 D C 0.795 177.113 176.300 0.030 0.000 1.114 11 D CA 1.609 55.618 54.000 0.016 0.000 0.990 11 D CB 0.187 40.996 40.800 0.016 0.000 1.442 11 D HN 0.543 nan 8.370 nan 0.000 0.533 12 S N -1.807 113.914 115.700 0.034 0.000 2.745 12 S HA 0.634 5.076 4.470 -0.045 0.000 0.292 12 S C 0.487 175.103 174.600 0.027 0.000 1.127 12 S CA -0.512 57.719 58.200 0.052 0.000 1.007 12 S CB 1.396 64.634 63.200 0.063 0.000 1.165 12 S HN 0.475 nan 8.310 nan 0.000 0.544 13 G N -0.080 108.739 108.800 0.031 0.000 2.531 13 G HA2 0.435 4.368 3.960 -0.045 0.000 0.281 13 G HA3 0.435 4.368 3.960 -0.045 0.000 0.281 13 G C -0.500 174.372 174.900 -0.047 0.000 1.382 13 G CA -0.751 44.329 45.100 -0.033 0.000 1.045 13 G HN 0.608 nan 8.290 nan 0.000 0.533 14 R N 0.662 121.065 120.500 -0.162 0.000 2.399 14 R HA 0.187 4.500 4.340 -0.045 0.000 0.324 14 R C -2.269 174.091 176.300 0.101 0.000 1.030 14 R CA -0.923 55.120 56.100 -0.095 0.000 0.984 14 R CB 0.131 30.260 30.300 -0.286 0.000 0.961 14 R HN 0.117 nan 8.270 nan 0.000 0.433 15 P HA 0.005 nan 4.420 nan 0.000 0.267 15 P C -0.742 176.686 177.300 0.213 0.000 1.200 15 P CA 0.250 63.446 63.100 0.159 0.000 0.772 15 P CB 0.574 32.351 31.700 0.128 0.000 0.855 16 I N 0.644 121.338 120.570 0.208 0.000 2.787 16 I HA 0.520 4.662 4.170 -0.045 0.000 0.294 16 I C -0.612 175.567 176.117 0.104 0.000 1.365 16 I CA -0.763 60.629 61.300 0.153 0.000 1.029 16 I CB 1.954 40.040 38.000 0.143 0.000 1.313 16 I HN 0.401 nan 8.210 nan 0.000 0.431 17 G N 6.048 114.846 108.800 -0.004 0.000 2.320 17 G HA2 0.549 4.482 3.960 -0.045 0.000 0.300 17 G HA3 0.549 4.482 3.960 -0.045 0.000 0.300 17 G C -1.143 173.649 174.900 -0.179 0.000 1.126 17 G CA -0.273 44.771 45.100 -0.095 0.000 0.896 17 G HN 0.375 nan 8.290 nan 0.000 0.436 18 V N 4.055 123.953 119.914 -0.027 0.000 2.357 18 V HA 0.220 4.313 4.120 -0.045 0.000 0.281 18 V C 0.097 176.233 176.094 0.071 0.000 1.015 18 V CA -0.679 61.615 62.300 -0.009 0.000 0.827 18 V CB 1.252 33.061 31.823 -0.023 0.000 1.018 18 V HN 0.547 nan 8.190 nan 0.000 0.432 19 V N 7.489 127.454 119.914 0.086 0.000 2.607 19 V HA 0.365 4.458 4.120 -0.045 0.000 0.289 19 V C -1.805 174.430 176.094 0.236 0.000 1.053 19 V CA -1.809 60.587 62.300 0.160 0.000 0.996 19 V CB 1.721 33.620 31.823 0.127 0.000 0.995 19 V HN 0.668 nan 8.190 nan 0.000 0.476 20 P HA 0.047 nan 4.420 nan 0.000 0.266 20 P C -0.425 177.091 177.300 0.359 0.000 1.195 20 P CA 0.174 63.398 63.100 0.207 0.000 0.768 20 P CB 0.301 32.075 31.700 0.124 0.000 0.838 21 F N 0.707 120.681 119.950 0.039 0.000 2.459 21 F HA 0.070 4.569 4.527 -0.046 0.000 0.346 21 F C 1.809 177.674 175.800 0.109 0.000 1.128 21 F CA -0.599 57.441 58.000 0.067 0.000 1.268 21 F CB 0.576 39.617 39.000 0.069 0.000 1.161 21 F HN 0.291 nan 8.300 nan 0.000 0.583 22 Q N 4.618 124.552 119.800 0.224 0.000 2.313 22 Q HA -0.042 4.271 4.340 -0.045 0.000 0.266 22 Q C -0.985 175.197 176.000 0.302 0.000 0.989 22 Q CA -0.147 55.773 55.803 0.194 0.000 0.890 22 Q CB 0.798 29.586 28.738 0.083 0.000 1.200 22 Q HN 0.745 nan 8.270 nan 0.000 0.396 23 W N 5.176 126.525 121.300 0.082 0.000 2.299 23 W HA 0.466 5.098 4.660 -0.045 0.000 0.319 23 W C -0.647 175.911 176.519 0.065 0.000 1.008 23 W CA -0.528 56.866 57.345 0.081 0.000 1.384 23 W CB 1.015 30.517 29.460 0.070 0.000 1.220 23 W HN 0.835 nan 8.180 nan 0.000 0.402 24 A N 4.598 127.185 122.820 -0.388 0.000 1.975 24 A HA 0.168 4.460 4.320 -0.045 0.000 0.215 24 A C 1.261 178.350 177.584 -0.825 0.000 1.170 24 A CA 0.995 52.758 52.037 -0.457 0.000 0.656 24 A CB -0.857 17.990 19.000 -0.256 0.000 0.821 24 A HN 0.621 nan 8.150 nan 0.000 0.449 25 G N 0.258 108.107 108.800 -1.586 0.000 2.630 25 G HA2 0.393 4.326 3.960 -0.045 0.000 0.236 25 G HA3 0.393 4.326 3.960 -0.045 0.000 0.236 25 G C -2.634 171.675 174.900 -0.986 0.000 1.248 25 G CA -0.656 43.574 45.100 -1.450 0.000 0.844 25 G HN 0.186 nan 8.290 nan 0.000 0.588 26 P HA 0.273 nan 4.420 nan 0.000 0.269 26 P C 1.097 178.623 177.300 0.376 0.000 1.217 26 P CA 1.272 64.395 63.100 0.038 0.000 0.783 26 P CB 0.567 32.302 31.700 0.058 0.000 0.898 27 G N 0.266 109.247 108.800 0.301 0.000 2.547 27 G HA2 -0.021 3.912 3.960 -0.045 0.000 0.271 27 G HA3 -0.021 3.912 3.960 -0.045 0.000 0.271 27 G C -0.133 175.069 174.900 0.503 0.000 1.209 27 G CA -0.046 45.253 45.100 0.332 0.000 0.959 27 G HN 0.765 nan 8.290 nan 0.000 0.563 28 A N -0.665 122.312 122.820 0.262 0.000 2.282 28 A HA 1.027 5.320 4.320 -0.045 0.000 0.324 28 A C 0.651 177.717 177.584 -0.863 0.000 1.119 28 A CA 0.850 52.852 52.037 -0.059 0.000 0.880 28 A CB 1.069 20.019 19.000 -0.083 0.000 1.294 28 A HN 2.564 nan 8.150 nan 0.000 0.493 29 A N 0.714 122.823 122.820 -1.185 0.000 2.371 29 A HA 0.572 4.865 4.320 -0.045 0.000 0.257 29 A C -1.169 175.907 177.584 -0.847 0.000 1.089 29 A CA -1.054 50.062 52.037 -1.535 0.000 0.794 29 A CB -0.222 18.286 19.000 -0.820 0.000 1.029 29 A HN 0.623 nan 8.150 nan 0.000 0.488 30 P HA 0.038 nan 4.420 nan 0.000 0.234 30 P C -0.053 176.994 177.300 -0.421 0.000 1.167 30 P CA 1.054 63.842 63.100 -0.520 0.000 0.763 30 P CB 0.354 31.681 31.700 -0.621 0.000 0.835 31 E N -0.609 119.328 120.200 -0.439 0.000 2.388 31 E HA 0.237 4.560 4.350 -0.045 0.000 0.281 31 E C -1.951 174.457 176.600 -0.321 0.000 1.046 31 E CA -0.593 55.601 56.400 -0.344 0.000 0.825 31 E CB 0.515 30.015 29.700 -0.334 0.000 1.243 31 E HN -0.330 nan 8.360 nan 0.000 0.438 32 D N 4.680 124.904 120.400 -0.293 0.000 2.524 32 D HA 0.175 4.788 4.640 -0.045 0.000 0.222 32 D C 1.027 177.108 176.300 -0.365 0.000 1.142 32 D CA -0.248 53.588 54.000 -0.274 0.000 0.973 32 D CB 0.107 40.776 40.800 -0.218 0.000 1.025 32 D HN 0.419 nan 8.370 nan 0.000 0.519 33 I N 2.099 122.395 120.570 -0.457 0.000 2.163 33 I HA -0.146 3.997 4.170 -0.045 0.000 0.243 33 I C 2.382 177.982 176.117 -0.861 0.000 1.085 33 I CA 1.096 61.983 61.300 -0.689 0.000 1.347 33 I CB -1.439 36.039 38.000 -0.869 0.000 1.044 33 I HN 0.417 nan 8.210 nan 0.000 0.408 34 G N 0.662 108.907 108.800 -0.924 0.000 2.442 34 G HA2 -0.193 3.740 3.960 -0.045 0.000 0.219 34 G HA3 -0.193 3.740 3.960 -0.045 0.000 0.219 34 G C 1.755 176.470 174.900 -0.309 0.000 1.141 34 G CA 0.914 45.693 45.100 -0.535 0.000 0.763 34 G HN 0.500 nan 8.290 nan 0.000 0.554 35 G N 0.893 109.525 108.800 -0.279 0.000 2.422 35 G HA2 -0.137 3.796 3.960 -0.045 0.000 0.218 35 G HA3 -0.137 3.796 3.960 -0.045 0.000 0.218 35 G C 1.745 176.493 174.900 -0.253 0.000 1.146 35 G CA 0.740 45.713 45.100 -0.213 0.000 0.769 35 G HN 0.457 nan 8.290 nan 0.000 0.547 36 I N 0.283 120.648 120.570 -0.342 0.000 2.252 36 I HA -0.129 4.014 4.170 -0.045 0.000 0.245 36 I C 2.749 178.660 176.117 -0.344 0.000 1.102 36 I CA 0.418 61.499 61.300 -0.366 0.000 1.385 36 I CB -0.248 37.451 38.000 -0.502 0.000 1.064 36 I HN 0.016 nan 8.210 nan 0.000 0.414 37 V N 1.174 120.865 119.914 -0.373 0.000 2.295 37 V HA -0.305 3.787 4.120 -0.045 0.000 0.246 37 V C 2.740 178.644 176.094 -0.316 0.000 1.049 37 V CA 2.080 64.167 62.300 -0.356 0.000 1.024 37 V CB -1.029 30.621 31.823 -0.289 0.000 0.648 37 V HN 0.490 nan 8.190 nan 0.000 0.447 38 A N -0.008 122.671 122.820 -0.235 0.000 1.877 38 A HA -0.126 4.166 4.320 -0.045 0.000 0.216 38 A C 2.444 179.918 177.584 -0.184 0.000 1.186 38 A CA 2.189 54.122 52.037 -0.173 0.000 0.620 38 A CB -0.897 18.039 19.000 -0.108 0.000 0.822 38 A HN 0.574 nan 8.150 nan 0.000 0.443 39 A N 0.027 122.739 122.820 -0.179 0.000 1.908 39 A HA -0.211 4.082 4.320 -0.045 0.000 0.218 39 A C 1.805 179.295 177.584 -0.158 0.000 1.181 39 A CA 1.973 53.921 52.037 -0.148 0.000 0.627 39 A CB -0.655 18.288 19.000 -0.095 0.000 0.818 39 A HN 0.489 nan 8.150 nan 0.000 0.445 40 D N 0.220 120.471 120.400 -0.248 0.000 2.092 40 D HA -0.140 4.473 4.640 -0.045 0.000 0.193 40 D C 2.030 178.055 176.300 -0.458 0.000 0.994 40 D CA 1.283 54.995 54.000 -0.481 0.000 0.828 40 D CB -0.493 39.557 40.800 -1.251 0.000 0.963 40 D HN 0.441 nan 8.370 nan 0.000 0.450 41 L N 0.391 121.364 121.223 -0.416 0.000 2.042 41 L HA -0.174 4.139 4.340 -0.045 0.000 0.210 41 L C 2.697 179.661 176.870 0.157 0.000 1.076 41 L CA 1.115 55.932 54.840 -0.038 0.000 0.749 41 L CB -0.411 41.504 42.059 -0.239 0.000 0.893 41 L HN 0.015 nan 8.230 nan 0.000 0.432 42 R N 0.372 120.831 120.500 -0.068 0.000 2.075 42 R HA -0.152 4.161 4.340 -0.045 0.000 0.232 42 R C 2.095 178.135 176.300 -0.434 0.000 1.126 42 R CA 1.503 57.456 56.100 -0.247 0.000 0.963 42 R CB -0.097 29.934 30.300 -0.450 0.000 0.858 42 R HN 0.362 nan 8.270 nan 0.000 0.435 43 N N 0.460 118.980 118.700 -0.301 0.000 2.192 43 N HA -0.159 4.554 4.740 -0.045 0.000 0.188 43 N C 1.642 177.315 175.510 0.271 0.000 1.013 43 N CA 1.800 54.868 53.050 0.030 0.000 0.863 43 N CB -0.251 38.455 38.487 0.365 0.000 0.990 43 N HN 0.358 nan 8.380 nan 0.000 0.430 44 S N -1.102 114.769 115.700 0.285 0.000 2.522 44 S HA 0.130 4.572 4.470 -0.045 0.000 0.227 44 S C 1.620 176.381 174.600 0.267 0.000 0.986 44 S CA 0.837 59.215 58.200 0.298 0.000 0.929 44 S CB -0.117 63.362 63.200 0.466 0.000 0.769 44 S HN 0.438 nan 8.310 nan 0.000 0.529 45 G N 1.711 110.651 108.800 0.234 0.000 2.220 45 G HA2 -0.320 3.612 3.960 -0.045 0.000 0.269 45 G HA3 -0.320 3.612 3.960 -0.045 0.000 0.269 45 G C 1.005 175.974 174.900 0.115 0.000 0.977 45 G CA 0.671 45.886 45.100 0.192 0.000 0.634 45 G HN 0.487 nan 8.290 nan 0.000 0.539 46 K N -0.693 119.803 120.400 0.160 0.000 2.305 46 K HA 0.325 4.618 4.320 -0.045 0.000 0.199 46 K C 0.442 176.759 176.600 -0.472 0.000 1.047 46 K CA 0.626 56.846 56.287 -0.112 0.000 0.976 46 K CB 0.042 32.523 32.500 -0.031 0.000 0.765 46 K HN 0.467 nan 8.250 nan 0.000 0.474 47 F N -0.393 119.617 119.950 0.100 0.000 2.613 47 F HA 0.320 4.825 4.527 -0.036 0.000 0.314 47 F C -0.032 175.786 175.800 0.029 0.000 1.075 47 F CA -1.151 56.884 58.000 0.059 0.000 0.945 47 F CB 1.462 40.500 39.000 0.062 0.000 1.310 47 F HN -0.213 nan 8.300 nan 0.000 0.467 48 N N 2.078 120.916 118.700 0.230 0.000 2.746 48 N HA 0.407 5.119 4.740 -0.045 0.000 0.250 48 N C -2.985 172.612 175.510 0.144 0.000 1.146 48 N CA -1.690 51.445 53.050 0.141 0.000 0.828 48 N CB 1.142 39.694 38.487 0.110 0.000 1.158 48 N HN 0.118 nan 8.380 nan 0.000 0.519 49 P HA -0.026 nan 4.420 nan 0.000 0.268 49 P C -0.433 176.928 177.300 0.101 0.000 1.205 49 P CA -0.394 62.757 63.100 0.086 0.000 0.771 49 P CB 0.641 32.353 31.700 0.019 0.000 0.858 50 L N 3.831 125.138 121.223 0.141 0.000 2.455 50 L HA 0.110 4.423 4.340 -0.045 0.000 0.272 50 L C -0.040 176.899 176.870 0.116 0.000 1.174 50 L CA 0.207 55.137 54.840 0.150 0.000 0.869 50 L CB -0.632 41.570 42.059 0.239 0.000 1.130 50 L HN 0.283 nan 8.230 nan 0.000 0.474 51 D N 3.804 124.256 120.400 0.086 0.000 2.525 51 D HA -0.034 4.578 4.640 -0.045 0.000 0.235 51 D C 1.079 177.421 176.300 0.070 0.000 1.137 51 D CA 0.293 54.333 54.000 0.067 0.000 0.868 51 D CB 0.477 41.308 40.800 0.052 0.000 1.180 51 D HN 0.491 nan 8.370 nan 0.000 0.465 52 R N 2.214 122.751 120.500 0.062 0.000 2.249 52 R HA -0.171 4.142 4.340 -0.045 0.000 0.230 52 R C 1.581 177.911 176.300 0.051 0.000 1.121 52 R CA 1.119 57.259 56.100 0.067 0.000 0.997 52 R CB 0.050 30.381 30.300 0.050 0.000 0.867 52 R HN 0.512 nan 8.270 nan 0.000 0.465 53 A N 0.729 123.571 122.820 0.037 0.000 1.897 53 A HA -0.079 4.214 4.320 -0.045 0.000 0.215 53 A C 1.767 179.356 177.584 0.009 0.000 1.181 53 A CA 0.889 52.939 52.037 0.022 0.000 0.620 53 A CB -0.122 18.889 19.000 0.019 0.000 0.821 53 A HN 0.263 nan 8.150 nan 0.000 0.443 54 R N -0.232 120.274 120.500 0.009 0.000 2.320 54 R HA 0.246 4.559 4.340 -0.045 0.000 0.211 54 R C -0.496 175.766 176.300 -0.064 0.000 0.931 54 R CA -0.248 55.839 56.100 -0.022 0.000 1.071 54 R CB -0.306 29.988 30.300 -0.011 0.000 1.025 54 R HN 0.408 nan 8.270 nan 0.000 0.495 55 L N 3.794 125.002 121.223 -0.025 0.000 2.559 55 L HA 0.025 4.338 4.340 -0.045 0.000 0.274 55 L C -0.824 175.918 176.870 -0.213 0.000 1.205 55 L CA -0.893 53.903 54.840 -0.073 0.000 0.907 55 L CB 0.310 42.441 42.059 0.120 0.000 1.153 55 L HN -0.104 nan 8.230 nan 0.000 0.490 56 P HA -0.129 nan 4.420 nan 0.000 0.223 56 P C -0.220 176.938 177.300 -0.237 0.000 1.151 56 P CA 1.085 63.936 63.100 -0.416 0.000 0.787 56 P CB 0.432 31.718 31.700 -0.689 0.000 0.788 57 Q N -2.506 117.205 119.800 -0.147 0.000 2.756 57 Q HA 0.394 4.707 4.340 -0.045 0.000 0.295 57 Q C -1.197 174.925 176.000 0.202 0.000 0.903 57 Q CA -0.900 54.930 55.803 0.045 0.000 0.768 57 Q CB 0.645 29.433 28.738 0.083 0.000 1.472 57 Q HN -0.201 nan 8.270 nan 0.000 0.416 58 Q N 1.231 121.133 119.800 0.171 0.000 2.851 58 Q HA 0.324 4.636 4.340 -0.045 0.000 0.331 58 Q C -2.307 173.783 176.000 0.150 0.000 0.979 58 Q CA -1.736 54.178 55.803 0.186 0.000 0.955 58 Q CB 1.297 30.116 28.738 0.134 0.000 1.298 58 Q HN 0.453 nan 8.270 nan 0.000 0.432 59 P HA -0.020 nan 4.420 nan 0.000 0.265 59 P C 0.440 177.769 177.300 0.048 0.000 1.193 59 P CA 0.325 63.485 63.100 0.101 0.000 0.765 59 P CB 1.223 32.989 31.700 0.110 0.000 0.823 60 G N 1.109 109.922 108.800 0.023 0.000 3.088 60 G HA2 0.186 4.119 3.960 -0.045 0.000 0.217 60 G HA3 0.186 4.119 3.960 -0.045 0.000 0.217 60 G C 0.241 175.108 174.900 -0.055 0.000 1.159 60 G CA 0.149 45.245 45.100 -0.005 0.000 0.760 60 G HN 0.735 nan 8.290 nan 0.000 0.550 61 S N -2.295 113.373 115.700 -0.053 0.000 2.596 61 S HA 0.658 5.101 4.470 -0.045 0.000 0.270 61 S C 0.944 175.501 174.600 -0.072 0.000 1.155 61 S CA 0.185 58.337 58.200 -0.079 0.000 0.827 61 S CB 1.374 64.538 63.200 -0.060 0.000 1.130 61 S HN 0.471 nan 8.310 nan 0.000 0.467 62 A N 0.701 123.468 122.820 -0.088 0.000 1.908 62 A HA -0.109 4.183 4.320 -0.045 0.000 0.218 62 A C 2.095 179.653 177.584 -0.044 0.000 1.181 62 A CA 2.253 54.243 52.037 -0.078 0.000 0.627 62 A CB -1.233 17.715 19.000 -0.087 0.000 0.818 62 A HN 0.852 nan 8.150 nan 0.000 0.445 63 Q N 0.094 119.872 119.800 -0.037 0.000 2.170 63 Q HA -0.136 4.177 4.340 -0.045 0.000 0.203 63 Q C 1.661 177.661 176.000 0.001 0.000 0.976 63 Q CA 1.965 57.757 55.803 -0.018 0.000 0.858 63 Q CB -0.337 28.389 28.738 -0.021 0.000 0.907 63 Q HN 0.767 nan 8.270 nan 0.000 0.433 64 E N -1.022 119.180 120.200 0.003 0.000 2.427 64 E HA 0.008 4.330 4.350 -0.045 0.000 0.196 64 E C -0.396 176.241 176.600 0.063 0.000 1.028 64 E CA -0.046 56.371 56.400 0.029 0.000 0.864 64 E CB 0.398 30.114 29.700 0.027 0.000 0.813 64 E HN 0.070 nan 8.360 nan 0.000 0.514 65 V N 2.926 122.870 119.914 0.050 0.000 2.572 65 V HA -0.057 4.036 4.120 -0.045 0.000 0.291 65 V C 0.289 176.464 176.094 0.135 0.000 1.039 65 V CA 0.231 62.591 62.300 0.101 0.000 1.055 65 V CB 0.846 32.665 31.823 -0.006 0.000 0.969 65 V HN 0.199 nan 8.190 nan 0.000 0.482 66 Q N 5.197 125.134 119.800 0.228 0.000 2.462 66 Q HA 0.363 4.676 4.340 -0.045 0.000 0.247 66 Q C -2.406 173.753 176.000 0.265 0.000 1.044 66 Q CA -1.879 54.028 55.803 0.174 0.000 0.803 66 Q CB 1.338 30.144 28.738 0.114 0.000 1.190 66 Q HN 0.373 nan 8.270 nan 0.000 0.507 67 P HA -0.349 nan 4.420 nan 0.000 0.219 67 P C 1.274 178.706 177.300 0.220 0.000 1.158 67 P CA 2.731 65.965 63.100 0.222 0.000 0.895 67 P CB 0.154 31.922 31.700 0.114 0.000 0.792 68 A N -0.328 122.569 122.820 0.129 0.000 1.917 68 A HA -0.228 4.065 4.320 -0.045 0.000 0.219 68 A C 2.341 179.951 177.584 0.043 0.000 1.182 68 A CA 2.485 54.567 52.037 0.076 0.000 0.633 68 A CB -1.691 17.334 19.000 0.042 0.000 0.819 68 A HN 0.240 nan 8.150 nan 0.000 0.448 69 A N -1.907 120.918 122.820 0.007 0.000 2.019 69 A HA -0.098 4.195 4.320 -0.045 0.000 0.219 69 A C 1.870 179.255 177.584 -0.332 0.000 1.164 69 A CA 1.436 53.357 52.037 -0.193 0.000 0.644 69 A CB -0.683 18.137 19.000 -0.301 0.000 0.805 69 A HN 0.783 nan 8.150 nan 0.000 0.449 70 W N 0.034 121.346 121.300 0.020 0.000 2.630 70 W HA 0.026 4.658 4.660 -0.046 0.000 0.275 70 W C 2.760 179.294 176.519 0.025 0.000 1.192 70 W CA 0.880 58.240 57.345 0.024 0.000 1.410 70 W CB -0.599 28.878 29.460 0.027 0.000 1.075 70 W HN 0.334 nan 8.180 nan 0.000 0.581 71 S N 0.766 116.605 115.700 0.231 0.000 2.399 71 S HA -0.162 4.281 4.470 -0.045 0.000 0.231 71 S C 1.967 176.618 174.600 0.086 0.000 1.022 71 S CA 1.181 59.466 58.200 0.141 0.000 0.983 71 S CB -1.069 62.195 63.200 0.106 0.000 0.803 71 S HN 0.161 nan 8.310 nan 0.000 0.480 72 A N 2.053 124.904 122.820 0.053 0.000 1.940 72 A HA 0.098 4.391 4.320 -0.045 0.000 0.219 72 A C 2.045 179.635 177.584 0.010 0.000 1.176 72 A CA 1.389 53.433 52.037 0.012 0.000 0.631 72 A CB -0.751 18.232 19.000 -0.028 0.000 0.814 72 A HN 0.591 nan 8.150 nan 0.000 0.446 73 L N -1.085 120.148 121.223 0.017 0.000 2.653 73 L HA 0.307 4.620 4.340 -0.045 0.000 0.232 73 L C 1.355 178.265 176.870 0.068 0.000 1.169 73 L CA 0.328 55.182 54.840 0.023 0.000 0.951 73 L CB -0.329 41.726 42.059 -0.007 0.000 1.181 73 L HN 0.534 nan 8.230 nan 0.000 0.460 74 G N 1.121 109.968 108.800 0.077 0.000 2.160 74 G HA2 -0.276 3.657 3.960 -0.045 0.000 0.244 74 G HA3 -0.276 3.657 3.960 -0.045 0.000 0.244 74 G C 0.015 174.983 174.900 0.114 0.000 1.022 74 G CA -0.171 44.977 45.100 0.081 0.000 0.741 74 G HN 0.341 nan 8.290 nan 0.000 0.508 75 I N 0.312 120.979 120.570 0.163 0.000 2.330 75 I HA 0.289 4.432 4.170 -0.045 0.000 0.289 75 I C 0.910 177.126 176.117 0.166 0.000 1.001 75 I CA -0.772 60.647 61.300 0.199 0.000 1.193 75 I CB 1.418 39.618 38.000 0.333 0.000 1.345 75 I HN -0.025 nan 8.210 nan 0.000 0.461 76 D N 4.373 124.844 120.400 0.118 0.000 2.149 76 D HA 0.071 4.684 4.640 -0.045 0.000 0.201 76 D C 0.477 176.810 176.300 0.055 0.000 0.972 76 D CA 1.078 55.129 54.000 0.084 0.000 0.835 76 D CB 0.334 41.182 40.800 0.080 0.000 0.966 76 D HN 0.604 nan 8.370 nan 0.000 0.476 77 A N -0.618 122.223 122.820 0.034 0.000 2.572 77 A HA 0.638 4.930 4.320 -0.045 0.000 0.295 77 A C -1.485 176.005 177.584 -0.157 0.000 1.072 77 A CA -0.606 51.405 52.037 -0.043 0.000 0.691 77 A CB 1.648 20.644 19.000 -0.006 0.000 1.291 77 A HN -0.095 nan 8.150 nan 0.000 0.404 78 V N 1.011 120.759 119.914 -0.277 0.000 2.656 78 V HA 0.519 4.611 4.120 -0.045 0.000 0.307 78 V C -0.551 175.371 176.094 -0.286 0.000 1.051 78 V CA -0.620 61.392 62.300 -0.478 0.000 0.893 78 V CB 1.833 33.087 31.823 -0.948 0.000 0.999 78 V HN 0.724 nan 8.190 nan 0.000 0.426 79 V N 5.197 124.977 119.914 -0.224 0.000 2.370 79 V HA 0.570 4.663 4.120 -0.045 0.000 0.279 79 V C -0.012 176.033 176.094 -0.082 0.000 1.029 79 V CA -0.301 61.954 62.300 -0.074 0.000 0.870 79 V CB 1.610 33.437 31.823 0.008 0.000 0.984 79 V HN 0.634 nan 8.190 nan 0.000 0.451 80 V N 4.410 124.242 119.914 -0.138 0.000 3.113 80 V HA 1.090 5.183 4.120 -0.045 0.000 0.316 80 V C 0.177 175.908 176.094 -0.606 0.000 1.125 80 V CA 0.337 62.491 62.300 -0.243 0.000 1.026 80 V CB 2.296 34.003 31.823 -0.194 0.000 1.080 80 V HN 1.065 nan 8.190 nan 0.000 0.444 81 G N 2.404 110.667 108.800 -0.895 0.000 2.506 81 G HA2 0.622 4.555 3.960 -0.045 0.000 0.292 81 G HA3 0.622 4.555 3.960 -0.045 0.000 0.292 81 G C -2.306 172.188 174.900 -0.676 0.000 1.425 81 G CA -0.663 43.600 45.100 -1.395 0.000 0.788 81 G HN 0.740 nan 8.290 nan 0.000 0.490 82 Q N -1.166 118.438 119.800 -0.327 0.000 2.359 82 Q HA 0.686 4.999 4.340 -0.045 0.000 0.274 82 Q C -0.924 175.215 176.000 0.230 0.000 1.074 82 Q CA -0.758 55.056 55.803 0.018 0.000 0.810 82 Q CB 3.064 31.791 28.738 -0.019 0.000 1.342 82 Q HN 0.498 nan 8.270 nan 0.000 0.427 83 V N 1.681 121.801 119.914 0.343 0.000 2.407 83 V HA 0.766 4.859 4.120 -0.045 0.000 0.291 83 V C -0.850 175.523 176.094 0.466 0.000 1.018 83 V CA -0.604 61.961 62.300 0.440 0.000 0.842 83 V CB 1.783 33.890 31.823 0.474 0.000 0.996 83 V HN 0.922 nan 8.190 nan 0.000 0.426 84 T N 3.800 118.575 114.554 0.370 0.000 2.848 84 T HA 0.607 4.930 4.350 -0.045 0.000 0.285 84 T C -2.967 171.909 174.700 0.294 0.000 0.995 84 T CA -2.220 60.008 62.100 0.214 0.000 0.970 84 T CB 2.351 71.257 68.868 0.064 0.000 0.976 84 T HN 0.437 nan 8.240 nan 0.000 0.441 85 P HA 0.255 nan 4.420 nan 0.000 0.276 85 P C -0.885 176.405 177.300 -0.017 0.000 1.230 85 P CA -0.465 62.716 63.100 0.134 0.000 0.776 85 P CB 0.719 32.522 31.700 0.172 0.000 0.888 86 N N 3.845 122.485 118.700 -0.100 0.000 2.456 86 N HA 0.223 4.936 4.740 -0.045 0.000 0.296 86 N C -1.275 174.181 175.510 -0.089 0.000 1.102 86 N CA -1.911 51.096 53.050 -0.073 0.000 0.924 86 N CB 0.875 39.326 38.487 -0.060 0.000 1.186 86 N HN 0.312 nan 8.380 nan 0.000 0.492 87 P HA -0.161 nan 4.420 nan 0.000 0.218 87 P C 0.449 177.719 177.300 -0.052 0.000 1.148 87 P CA 1.297 64.369 63.100 -0.047 0.000 0.822 87 P CB 0.204 31.884 31.700 -0.032 0.000 0.784 88 D N -1.021 119.345 120.400 -0.056 0.000 2.378 88 D HA 0.029 4.642 4.640 -0.045 0.000 0.227 88 D C 1.475 177.733 176.300 -0.070 0.000 1.012 88 D CA 0.809 54.779 54.000 -0.050 0.000 0.905 88 D CB -0.945 39.832 40.800 -0.038 0.000 0.895 88 D HN 0.309 nan 8.370 nan 0.000 0.532 89 G N -0.273 108.453 108.800 -0.123 0.000 2.195 89 G HA2 -0.289 3.644 3.960 -0.045 0.000 0.246 89 G HA3 -0.289 3.644 3.960 -0.045 0.000 0.246 89 G C 0.489 175.182 174.900 -0.346 0.000 0.984 89 G CA 0.517 45.509 45.100 -0.180 0.000 0.633 89 G HN 0.843 nan 8.290 nan 0.000 0.525 90 S N -0.617 114.921 115.700 -0.270 0.000 2.671 90 S HA 0.836 5.279 4.470 -0.045 0.000 0.272 90 S C -0.234 174.109 174.600 -0.428 0.000 1.174 90 S CA -0.346 57.732 58.200 -0.203 0.000 1.004 90 S CB 1.365 64.554 63.200 -0.019 0.000 1.077 90 S HN 0.696 nan 8.310 nan 0.000 0.553 91 Y N -0.955 119.427 120.300 0.138 0.000 2.581 91 Y HA 0.455 4.978 4.550 -0.045 0.000 0.345 91 Y C -0.076 175.926 175.900 0.170 0.000 1.036 91 Y CA -1.052 57.153 58.100 0.175 0.000 1.042 91 Y CB 1.706 40.290 38.460 0.206 0.000 1.289 91 Y HN 0.697 nan 8.280 nan 0.000 0.471 92 N N 0.848 119.749 118.700 0.335 0.000 2.444 92 N HA 0.559 5.272 4.740 -0.045 0.000 0.262 92 N C -1.713 173.968 175.510 0.285 0.000 0.974 92 N CA -0.525 52.671 53.050 0.244 0.000 0.933 92 N CB 1.795 40.370 38.487 0.146 0.000 1.137 92 N HN 0.178 nan 8.380 nan 0.000 0.498 93 V N 1.903 122.003 119.914 0.310 0.000 2.378 93 V HA 0.674 4.767 4.120 -0.045 0.000 0.288 93 V C -0.225 176.038 176.094 0.281 0.000 1.016 93 V CA -0.559 61.962 62.300 0.367 0.000 0.840 93 V CB 1.068 33.157 31.823 0.443 0.000 0.994 93 V HN 0.742 nan 8.190 nan 0.000 0.431 94 A N 5.193 128.124 122.820 0.186 0.000 2.401 94 A HA 0.988 5.281 4.320 -0.045 0.000 0.310 94 A C -1.267 176.293 177.584 -0.040 0.000 1.075 94 A CA -0.585 51.440 52.037 -0.020 0.000 0.746 94 A CB 1.704 20.631 19.000 -0.123 0.000 1.277 94 A HN 1.168 nan 8.150 nan 0.000 0.425 95 Y N -0.542 119.679 120.300 -0.132 0.000 2.553 95 Y HA 0.802 5.326 4.550 -0.044 0.000 0.347 95 Y C -1.014 174.786 175.900 -0.168 0.000 1.019 95 Y CA -1.160 56.810 58.100 -0.217 0.000 1.032 95 Y CB 1.461 39.968 38.460 0.078 0.000 1.284 95 Y HN 0.546 nan 8.280 nan 0.000 0.466 96 Q N 2.908 122.572 119.800 -0.226 0.000 2.323 96 Q HA 0.482 4.795 4.340 -0.045 0.000 0.271 96 Q C -1.894 174.118 176.000 0.019 0.000 1.048 96 Q CA -0.762 54.899 55.803 -0.236 0.000 0.792 96 Q CB 2.801 31.410 28.738 -0.214 0.000 1.280 96 Q HN 0.806 nan 8.270 nan 0.000 0.441 97 L N 3.255 124.532 121.223 0.090 0.000 2.255 97 L HA 0.553 4.866 4.340 -0.045 0.000 0.289 97 L C -1.384 175.481 176.870 -0.009 0.000 1.046 97 L CA -0.430 54.466 54.840 0.094 0.000 0.816 97 L CB 0.874 43.038 42.059 0.175 0.000 1.197 97 L HN 0.495 nan 8.230 nan 0.000 0.427 98 V N 4.651 124.525 119.914 -0.067 0.000 2.435 98 V HA 0.314 4.406 4.120 -0.045 0.000 0.290 98 V C 0.118 176.167 176.094 -0.075 0.000 1.030 98 V CA -0.864 61.388 62.300 -0.081 0.000 0.881 98 V CB 1.409 33.163 31.823 -0.116 0.000 0.983 98 V HN 0.720 nan 8.190 nan 0.000 0.445 99 D N 3.583 123.960 120.400 -0.038 0.000 2.390 99 D HA 0.123 4.735 4.640 -0.045 0.000 0.249 99 D C 0.270 176.565 176.300 -0.008 0.000 1.144 99 D CA 0.112 54.103 54.000 -0.016 0.000 0.880 99 D CB 1.644 42.444 40.800 0.000 0.000 1.182 99 D HN 0.773 nan 8.370 nan 0.000 0.451 100 T N 0.926 115.488 114.554 0.013 0.000 3.624 100 T HA 0.556 4.879 4.350 -0.045 0.000 0.244 100 T C 0.413 175.156 174.700 0.072 0.000 1.063 100 T CA -0.436 61.699 62.100 0.058 0.000 1.252 100 T CB 0.675 69.605 68.868 0.103 0.000 1.021 100 T HN 0.381 nan 8.240 nan 0.000 0.590 101 G N 0.903 109.733 108.800 0.050 0.000 3.517 101 G HA2 0.528 4.461 3.960 -0.045 0.000 0.173 101 G HA3 0.528 4.461 3.960 -0.045 0.000 0.173 101 G C 1.140 176.061 174.900 0.035 0.000 1.340 101 G CA 0.243 45.371 45.100 0.047 0.000 1.228 101 G HN 0.351 nan 8.290 nan 0.000 0.745 102 G N 0.640 109.456 108.800 0.027 0.000 2.440 102 G HA2 0.256 4.189 3.960 -0.045 0.000 0.218 102 G HA3 0.256 4.189 3.960 -0.045 0.000 0.218 102 G C 0.990 175.901 174.900 0.018 0.000 1.154 102 G CA 1.970 47.082 45.100 0.021 0.000 0.767 102 G HN 1.464 nan 8.290 nan 0.000 0.552 103 A N 0.577 123.407 122.820 0.017 0.000 3.165 103 A HA 0.682 4.975 4.320 -0.045 0.000 0.331 103 A C -2.612 174.980 177.584 0.013 0.000 1.034 103 A CA -1.231 50.814 52.037 0.013 0.000 0.906 103 A CB 0.847 19.852 19.000 0.008 0.000 1.054 103 A HN 0.129 nan 8.150 nan 0.000 0.484 104 P HA 0.142 nan 4.420 nan 0.000 0.261 104 P C 1.292 178.601 177.300 0.015 0.000 1.165 104 P CA 2.404 65.519 63.100 0.025 0.000 0.759 104 P CB 0.590 32.312 31.700 0.036 0.000 0.772 105 G N 1.769 110.574 108.800 0.008 0.000 2.267 105 G HA2 -0.258 3.675 3.960 -0.045 0.000 0.257 105 G HA3 -0.258 3.675 3.960 -0.045 0.000 0.257 105 G C 0.408 175.298 174.900 -0.016 0.000 0.998 105 G CA 0.409 45.508 45.100 -0.003 0.000 0.620 105 G HN 0.836 nan 8.290 nan 0.000 0.529 106 T N -0.936 113.610 114.554 -0.013 0.000 2.918 106 T HA 0.554 4.877 4.350 -0.045 0.000 0.302 106 T C 0.350 175.034 174.700 -0.027 0.000 1.045 106 T CA -0.028 62.062 62.100 -0.018 0.000 1.114 106 T CB 2.099 70.961 68.868 -0.010 0.000 0.965 106 T HN 0.828 nan 8.240 nan 0.000 0.540 107 V N 5.395 125.288 119.914 -0.036 0.000 2.389 107 V HA 0.160 4.252 4.120 -0.045 0.000 0.264 107 V C 1.420 177.497 176.094 -0.028 0.000 1.049 107 V CA -0.329 61.944 62.300 -0.046 0.000 0.932 107 V CB 0.244 32.023 31.823 -0.072 0.000 1.011 107 V HN 0.893 nan 8.190 nan 0.000 0.475 108 L N 3.935 125.153 121.223 -0.008 0.000 2.179 108 L HA 0.303 4.616 4.340 -0.045 0.000 0.208 108 L C 0.982 177.869 176.870 0.029 0.000 1.096 108 L CA 1.180 56.029 54.840 0.014 0.000 0.779 108 L CB -0.084 41.992 42.059 0.028 0.000 0.922 108 L HN 0.780 nan 8.230 nan 0.000 0.443 109 A N -0.128 122.712 122.820 0.034 0.000 2.599 109 A HA 0.637 4.929 4.320 -0.045 0.000 0.294 109 A C -1.510 176.016 177.584 -0.097 0.000 1.055 109 A CA -0.545 51.521 52.037 0.049 0.000 0.683 109 A CB 1.428 20.543 19.000 0.192 0.000 1.278 109 A HN 0.126 nan 8.150 nan 0.000 0.412 110 Q N 0.790 120.408 119.800 -0.303 0.000 2.578 110 Q HA 0.735 5.048 4.340 -0.045 0.000 0.284 110 Q C -1.370 174.241 176.000 -0.650 0.000 0.960 110 Q CA -0.848 54.481 55.803 -0.791 0.000 0.809 110 Q CB 1.610 30.065 28.738 -0.473 0.000 1.462 110 Q HN 0.860 nan 8.270 nan 0.000 0.392 111 N N -0.435 117.750 118.700 -0.859 0.000 3.046 111 N HA 0.541 5.254 4.740 -0.045 0.000 0.243 111 N C -2.115 173.007 175.510 -0.647 0.000 1.452 111 N CA -0.415 52.320 53.050 -0.524 0.000 0.882 111 N CB 2.422 40.753 38.487 -0.259 0.000 1.425 111 N HN 0.599 nan 8.380 nan 0.000 0.517 112 S N 0.386 115.682 115.700 -0.674 0.000 2.540 112 S HA 0.658 5.101 4.470 -0.045 0.000 0.275 112 S C -2.081 172.172 174.600 -0.579 0.000 1.123 112 S CA -0.417 57.463 58.200 -0.533 0.000 0.907 112 S CB 0.546 63.607 63.200 -0.232 0.000 1.081 112 S HN 0.438 nan 8.310 nan 0.000 0.476 113 Y N 1.691 122.079 120.300 0.148 0.000 2.462 113 Y HA 0.551 5.073 4.550 -0.046 0.000 0.346 113 Y C -0.019 175.973 175.900 0.153 0.000 0.976 113 Y CA -0.972 57.224 58.100 0.160 0.000 1.044 113 Y CB 1.502 40.093 38.460 0.220 0.000 1.230 113 Y HN 0.599 nan 8.280 nan 0.000 0.455 114 K N 3.293 123.851 120.400 0.264 0.000 2.293 114 K HA 0.722 5.015 4.320 -0.045 0.000 0.267 114 K C -1.412 175.298 176.600 0.184 0.000 1.010 114 K CA -0.561 55.838 56.287 0.188 0.000 0.875 114 K CB 0.688 33.249 32.500 0.101 0.000 1.106 114 K HN 0.647 nan 8.250 nan 0.000 0.450 115 V N 1.056 121.113 119.914 0.237 0.000 3.114 115 V HA 0.515 4.608 4.120 -0.045 0.000 0.308 115 V C -0.735 175.537 176.094 0.296 0.000 1.168 115 V CA -1.286 61.152 62.300 0.230 0.000 1.015 115 V CB 1.623 33.654 31.823 0.347 0.000 1.050 115 V HN 0.914 nan 8.190 nan 0.000 0.433 116 N N 1.578 120.438 118.700 0.267 0.000 2.445 116 N HA 0.177 4.890 4.740 -0.045 0.000 0.264 116 N C 0.774 176.540 175.510 0.427 0.000 1.227 116 N CA -0.406 52.831 53.050 0.312 0.000 0.963 116 N CB 1.165 39.788 38.487 0.227 0.000 1.188 116 N HN 0.823 nan 8.380 nan 0.000 0.491 117 K N 0.651 121.329 120.400 0.464 0.000 2.107 117 K HA -0.279 4.014 4.320 -0.045 0.000 0.211 117 K C 1.578 178.278 176.600 0.167 0.000 1.049 117 K CA 1.761 58.234 56.287 0.309 0.000 0.927 117 K CB -0.495 32.178 32.500 0.289 0.000 0.714 117 K HN 0.826 nan 8.250 nan 0.000 0.452 118 Q N -1.494 118.437 119.800 0.219 0.000 2.364 118 Q HA -0.149 4.164 4.340 -0.045 0.000 0.209 118 Q C 0.623 176.666 176.000 0.072 0.000 0.977 118 Q CA 1.266 57.154 55.803 0.141 0.000 0.885 118 Q CB -0.015 28.831 28.738 0.181 0.000 0.941 118 Q HN 0.350 nan 8.270 nan 0.000 0.464 119 W N -0.522 120.822 121.300 0.073 0.000 3.123 119 W HA 0.278 4.911 4.660 -0.046 0.000 0.383 119 W C 0.966 177.554 176.519 0.115 0.000 1.102 119 W CA -0.453 56.953 57.345 0.102 0.000 1.865 119 W CB 0.268 29.769 29.460 0.068 0.000 1.111 119 W HN 0.099 nan 8.180 nan 0.000 0.621 120 L N 0.133 121.459 121.223 0.170 0.000 2.046 120 L HA -0.179 4.134 4.340 -0.045 0.000 0.208 120 L C 2.507 179.340 176.870 -0.062 0.000 1.077 120 L CA 1.451 56.312 54.840 0.034 0.000 0.747 120 L CB -0.357 41.619 42.059 -0.138 0.000 0.896 120 L HN -0.042 nan 8.230 nan 0.000 0.432 121 R N -1.287 119.145 120.500 -0.114 0.000 2.092 121 R HA -0.206 4.106 4.340 -0.045 0.000 0.231 121 R C 2.257 178.407 176.300 -0.250 0.000 1.119 121 R CA 1.514 57.447 56.100 -0.280 0.000 0.970 121 R CB -0.487 29.675 30.300 -0.229 0.000 0.864 121 R HN 0.304 nan 8.270 nan 0.000 0.440 122 Y N 1.363 121.617 120.300 -0.077 0.000 2.224 122 Y HA -0.215 4.308 4.550 -0.044 0.000 0.289 122 Y C 2.270 178.170 175.900 0.001 0.000 1.146 122 Y CA 1.331 59.469 58.100 0.064 0.000 1.182 122 Y CB -0.207 38.351 38.460 0.163 0.000 0.983 122 Y HN 0.042 nan 8.280 nan 0.000 0.524 123 A N 0.135 122.999 122.820 0.074 0.000 1.902 123 A HA -0.080 4.213 4.320 -0.045 0.000 0.217 123 A C 2.473 179.935 177.584 -0.202 0.000 1.181 123 A CA 1.638 53.627 52.037 -0.079 0.000 0.623 123 A CB -1.684 17.425 19.000 0.181 0.000 0.818 123 A HN 0.589 nan 8.150 nan 0.000 0.443 124 G N -1.055 107.594 108.800 -0.251 0.000 2.421 124 G HA2 -0.271 3.662 3.960 -0.045 0.000 0.216 124 G HA3 -0.271 3.662 3.960 -0.045 0.000 0.216 124 G C 1.457 176.137 174.900 -0.367 0.000 1.171 124 G CA 1.124 46.007 45.100 -0.362 0.000 0.775 124 G HN 0.651 nan 8.290 nan 0.000 0.543 125 H N 0.564 119.486 119.070 -0.247 0.000 2.456 125 H HA -0.037 4.492 4.556 -0.045 0.000 0.296 125 H C 2.834 178.015 175.328 -0.246 0.000 1.079 125 H CA 1.593 57.520 56.048 -0.202 0.000 1.322 125 H CB -0.649 29.049 29.762 -0.107 0.000 1.388 125 H HN 0.280 nan 8.280 nan 0.000 0.538 126 T N 0.778 115.129 114.554 -0.339 0.000 2.737 126 T HA -0.051 4.271 4.350 -0.045 0.000 0.265 126 T C 2.401 177.013 174.700 -0.147 0.000 1.038 126 T CA 1.201 63.087 62.100 -0.356 0.000 1.144 126 T CB -0.390 68.029 68.868 -0.748 0.000 0.866 126 T HN 0.443 nan 8.240 nan 0.000 0.434 127 A N 1.629 124.366 122.820 -0.138 0.000 1.908 127 A HA -0.135 4.158 4.320 -0.045 0.000 0.218 127 A C 2.613 179.982 177.584 -0.358 0.000 1.181 127 A CA 2.096 53.970 52.037 -0.273 0.000 0.627 127 A CB -0.967 17.956 19.000 -0.129 0.000 0.818 127 A HN 0.445 nan 8.150 nan 0.000 0.445 128 S N 0.001 115.559 115.700 -0.237 0.000 2.356 128 S HA -0.156 4.287 4.470 -0.045 0.000 0.223 128 S C 1.699 176.363 174.600 0.106 0.000 1.032 128 S CA 1.380 59.441 58.200 -0.230 0.000 1.005 128 S CB -0.463 62.426 63.200 -0.518 0.000 0.867 128 S HN 0.602 nan 8.310 nan 0.000 0.449 129 D N 1.126 121.659 120.400 0.221 0.000 2.104 129 D HA -0.096 4.517 4.640 -0.045 0.000 0.194 129 D C 2.081 178.505 176.300 0.208 0.000 0.994 129 D CA 1.072 55.233 54.000 0.268 0.000 0.830 129 D CB -0.290 40.586 40.800 0.127 0.000 0.959 129 D HN 0.501 nan 8.370 nan 0.000 0.452 130 E N -0.002 120.261 120.200 0.105 0.000 2.031 130 E HA -0.119 4.204 4.350 -0.045 0.000 0.193 130 E C 2.316 178.975 176.600 0.098 0.000 0.994 130 E CA 0.670 57.144 56.400 0.122 0.000 0.800 130 E CB 0.036 29.851 29.700 0.192 0.000 0.752 130 E HN 0.064 nan 8.360 nan 0.000 0.447 131 V N 1.049 120.943 119.914 -0.032 0.000 2.332 131 V HA -0.259 3.833 4.120 -0.045 0.000 0.248 131 V C 2.005 178.140 176.094 0.069 0.000 1.055 131 V CA 1.787 64.064 62.300 -0.038 0.000 1.038 131 V CB -0.494 31.208 31.823 -0.201 0.000 0.651 131 V HN 0.236 nan 8.190 nan 0.000 0.450 132 F N 1.093 121.050 119.950 0.011 0.000 2.102 132 F HA -0.183 4.313 4.527 -0.052 0.000 0.298 132 F C 2.485 178.371 175.800 0.143 0.000 1.105 132 F CA 2.142 60.233 58.000 0.153 0.000 1.239 132 F CB -0.159 39.026 39.000 0.307 0.000 0.991 132 F HN 0.201 nan 8.300 nan 0.000 0.474 133 E N -0.389 119.983 120.200 0.287 0.000 2.150 133 E HA -0.230 4.093 4.350 -0.045 0.000 0.193 133 E C 1.949 178.582 176.600 0.055 0.000 0.985 133 E CA 1.020 57.503 56.400 0.138 0.000 0.814 133 E CB -0.141 29.641 29.700 0.138 0.000 0.752 133 E HN 0.159 nan 8.360 nan 0.000 0.466 134 K N 1.124 121.570 120.400 0.077 0.000 2.103 134 K HA -0.034 4.258 4.320 -0.045 0.000 0.204 134 K C 1.670 178.295 176.600 0.041 0.000 1.052 134 K CA 0.915 57.238 56.287 0.061 0.000 0.945 134 K CB 0.070 32.621 32.500 0.085 0.000 0.722 134 K HN 0.076 nan 8.250 nan 0.000 0.443 135 L N -0.226 121.027 121.223 0.050 0.000 2.554 135 L HA 0.134 4.447 4.340 -0.045 0.000 0.225 135 L C 1.402 178.274 176.870 0.003 0.000 1.104 135 L CA 1.058 55.947 54.840 0.082 0.000 0.866 135 L CB 0.070 42.273 42.059 0.240 0.000 1.047 135 L HN 0.324 nan 8.230 nan 0.000 0.468 136 T N -5.809 108.665 114.554 -0.132 0.000 2.958 136 T HA 0.232 4.555 4.350 -0.045 0.000 0.256 136 T C 1.456 176.050 174.700 -0.176 0.000 0.983 136 T CA 0.617 62.565 62.100 -0.255 0.000 0.924 136 T CB 0.994 69.483 68.868 -0.631 0.000 1.136 136 T HN 0.253 nan 8.240 nan 0.000 0.506 137 G N 1.707 110.438 108.800 -0.114 0.000 2.184 137 G HA2 -0.208 3.725 3.960 -0.045 0.000 0.264 137 G HA3 -0.208 3.725 3.960 -0.045 0.000 0.264 137 G C -0.015 174.865 174.900 -0.034 0.000 0.975 137 G CA 0.374 45.443 45.100 -0.052 0.000 0.642 137 G HN 0.688 nan 8.290 nan 0.000 0.536 138 I N 0.662 121.198 120.570 -0.056 0.000 2.392 138 I HA 0.318 4.461 4.170 -0.045 0.000 0.295 138 I C 0.709 176.953 176.117 0.212 0.000 0.985 138 I CA -0.940 60.403 61.300 0.070 0.000 1.221 138 I CB 1.391 39.452 38.000 0.101 0.000 1.366 138 I HN -0.066 nan 8.210 nan 0.000 0.467 139 K N 3.686 124.166 120.400 0.134 0.000 2.489 139 K HA 0.183 4.476 4.320 -0.045 0.000 0.278 139 K C 0.422 177.106 176.600 0.139 0.000 1.000 139 K CA -0.161 56.148 56.287 0.036 0.000 1.012 139 K CB 0.386 32.711 32.500 -0.293 0.000 0.903 139 K HN 0.819 nan 8.250 nan 0.000 0.485 140 G N 0.672 109.503 108.800 0.052 0.000 2.503 140 G HA2 0.364 4.296 3.960 -0.045 0.000 0.257 140 G HA3 0.364 4.296 3.960 -0.045 0.000 0.257 140 G C 0.105 174.780 174.900 -0.375 0.000 1.214 140 G CA -0.411 44.499 45.100 -0.318 0.000 0.839 140 G HN 0.673 nan 8.290 nan 0.000 0.559 141 A N 1.035 123.333 122.820 -0.870 0.000 2.589 141 A HA 0.445 4.738 4.320 -0.045 0.000 0.283 141 A C 1.107 178.347 177.584 -0.574 0.000 1.187 141 A CA -0.437 51.265 52.037 -0.559 0.000 0.957 141 A CB 0.041 18.634 19.000 -0.678 0.000 1.175 141 A HN 0.578 nan 8.150 nan 0.000 0.532 142 F N 0.076 119.831 119.950 -0.326 0.000 2.502 142 F HA 0.018 4.519 4.527 -0.044 0.000 0.298 142 F C 2.105 177.804 175.800 -0.168 0.000 1.111 142 F CA 0.697 58.518 58.000 -0.298 0.000 1.445 142 F CB 0.137 39.056 39.000 -0.133 0.000 1.081 142 F HN 0.121 nan 8.300 nan 0.000 0.558 143 R N 0.351 120.883 120.500 0.054 0.000 2.515 143 R HA 0.094 4.407 4.340 -0.045 0.000 0.294 143 R C 0.559 176.927 176.300 0.113 0.000 1.021 143 R CA 0.041 56.183 56.100 0.070 0.000 1.081 143 R CB -0.109 30.222 30.300 0.051 0.000 1.263 143 R HN 0.164 nan 8.270 nan 0.000 0.557 144 T N -1.718 112.897 114.554 0.103 0.000 2.824 144 T HA 0.448 4.771 4.350 -0.045 0.000 0.277 144 T C 0.408 175.160 174.700 0.087 0.000 0.975 144 T CA -0.751 61.408 62.100 0.099 0.000 0.966 144 T CB 1.736 70.733 68.868 0.214 0.000 1.054 144 T HN 0.044 nan 8.240 nan 0.000 0.533 145 R N -0.143 120.323 120.500 -0.057 0.000 2.912 145 R HA 0.765 5.078 4.340 -0.045 0.000 0.262 145 R C -0.576 175.655 176.300 -0.115 0.000 1.057 145 R CA -1.064 55.015 56.100 -0.035 0.000 0.981 145 R CB 1.684 32.043 30.300 0.099 0.000 1.201 145 R HN 0.851 nan 8.270 nan 0.000 0.484 146 I N -2.262 118.350 120.570 0.071 0.000 2.785 146 I HA 0.844 4.986 4.170 -0.045 0.000 0.302 146 I C -0.903 175.452 176.117 0.398 0.000 1.069 146 I CA -1.148 60.266 61.300 0.190 0.000 1.045 146 I CB 2.418 40.387 38.000 -0.051 0.000 1.236 146 I HN 0.611 nan 8.210 nan 0.000 0.429 147 A N 3.794 126.851 122.820 0.395 0.000 2.355 147 A HA 0.961 5.253 4.320 -0.045 0.000 0.324 147 A C -1.270 176.316 177.584 0.003 0.000 1.117 147 A CA -0.472 51.504 52.037 -0.102 0.000 0.785 147 A CB 1.171 19.917 19.000 -0.423 0.000 1.254 147 A HN 0.974 nan 8.150 nan 0.000 0.453 148 Y N -2.034 118.208 120.300 -0.097 0.000 2.779 148 Y HA 0.633 5.156 4.550 -0.046 0.000 0.340 148 Y C -1.331 174.537 175.900 -0.053 0.000 1.252 148 Y CA -1.482 56.596 58.100 -0.036 0.000 1.072 148 Y CB 0.745 39.175 38.460 -0.050 0.000 1.343 148 Y HN 0.433 nan 8.280 nan 0.000 0.450 149 V N 2.338 122.383 119.914 0.219 0.000 2.409 149 V HA 0.624 4.717 4.120 -0.045 0.000 0.291 149 V C -0.642 175.570 176.094 0.197 0.000 1.020 149 V CA -0.811 61.578 62.300 0.149 0.000 0.848 149 V CB 1.337 33.301 31.823 0.235 0.000 0.990 149 V HN 0.678 nan 8.190 nan 0.000 0.430 150 V N 4.553 124.548 119.914 0.134 0.000 2.483 150 V HA 0.444 4.537 4.120 -0.045 0.000 0.295 150 V C -0.074 176.015 176.094 -0.008 0.000 1.035 150 V CA -0.562 61.785 62.300 0.078 0.000 0.896 150 V CB 1.678 33.545 31.823 0.074 0.000 0.986 150 V HN 0.926 nan 8.190 nan 0.000 0.447 151 Q N 3.055 122.803 119.800 -0.087 0.000 2.400 151 Q HA 0.402 4.715 4.340 -0.045 0.000 0.255 151 Q C 0.170 176.047 176.000 -0.206 0.000 1.008 151 Q CA -0.456 55.170 55.803 -0.294 0.000 0.841 151 Q CB 1.323 29.856 28.738 -0.342 0.000 1.220 151 Q HN 1.006 nan 8.270 nan 0.000 0.474 152 T N 0.434 114.874 114.554 -0.190 0.000 2.771 152 T HA 0.233 4.556 4.350 -0.045 0.000 0.290 152 T C 0.545 175.167 174.700 -0.130 0.000 1.005 152 T CA -0.387 61.641 62.100 -0.121 0.000 0.944 152 T CB 0.552 69.372 68.868 -0.080 0.000 1.147 152 T HN 0.644 nan 8.240 nan 0.000 0.534 153 N N -0.685 117.962 118.700 -0.088 0.000 2.280 153 N HA 0.270 4.983 4.740 -0.045 0.000 0.192 153 N C 0.822 176.292 175.510 -0.066 0.000 1.109 153 N CA -0.222 52.782 53.050 -0.076 0.000 0.855 153 N CB 0.206 38.659 38.487 -0.056 0.000 0.974 153 N HN 0.819 nan 8.380 nan 0.000 0.482 154 G N -0.653 108.109 108.800 -0.063 0.000 2.483 154 G HA2 0.337 4.270 3.960 -0.045 0.000 0.248 154 G HA3 0.337 4.270 3.960 -0.045 0.000 0.248 154 G C 0.940 175.798 174.900 -0.070 0.000 1.248 154 G CA -0.505 44.566 45.100 -0.048 0.000 0.838 154 G HN 0.202 nan 8.290 nan 0.000 0.566 155 G N -0.015 108.740 108.800 -0.076 0.000 2.492 155 G HA2 -0.095 3.838 3.960 -0.045 0.000 0.214 155 G HA3 -0.095 3.838 3.960 -0.045 0.000 0.214 155 G C 1.390 176.205 174.900 -0.143 0.000 1.147 155 G CA 0.858 45.904 45.100 -0.091 0.000 0.809 155 G HN 0.629 nan 8.290 nan 0.000 0.533 156 Q N -0.584 119.084 119.800 -0.221 0.000 2.016 156 Q HA 0.063 4.376 4.340 -0.045 0.000 0.200 156 Q C 0.056 175.674 176.000 -0.636 0.000 0.978 156 Q CA 0.847 56.354 55.803 -0.494 0.000 0.833 156 Q CB -0.072 28.264 28.738 -0.670 0.000 0.895 156 Q HN 0.431 nan 8.270 nan 0.000 0.427 157 F N -0.325 119.613 119.950 -0.019 0.000 2.531 157 F HA 0.340 4.840 4.527 -0.046 0.000 0.333 157 F C -2.047 173.723 175.800 -0.050 0.000 1.292 157 F CA -2.024 55.965 58.000 -0.018 0.000 1.184 157 F CB 1.522 40.493 39.000 -0.048 0.000 1.426 157 F HN 0.124 nan 8.300 nan 0.000 0.559 158 P HA -0.156 nan 4.420 nan 0.000 0.218 158 P C -0.401 176.728 177.300 -0.286 0.000 1.149 158 P CA 1.438 64.425 63.100 -0.189 0.000 0.817 158 P CB 0.035 31.520 31.700 -0.359 0.000 0.785 159 Y N 0.281 120.601 120.300 0.033 0.000 2.327 159 Y HA 0.309 4.831 4.550 -0.046 0.000 0.336 159 Y C 0.783 176.652 175.900 -0.052 0.000 1.035 159 Y CA -0.400 57.698 58.100 -0.004 0.000 1.165 159 Y CB 0.698 39.156 38.460 -0.004 0.000 1.181 159 Y HN -0.139 nan 8.280 nan 0.000 0.494 160 E N 3.985 124.214 120.200 0.048 0.000 2.224 160 E HA 0.297 4.620 4.350 -0.045 0.000 0.265 160 E C -1.291 175.233 176.600 -0.126 0.000 0.878 160 E CA -0.838 55.522 56.400 -0.066 0.000 0.759 160 E CB 2.611 32.263 29.700 -0.079 0.000 1.164 160 E HN 0.496 nan 8.360 nan 0.000 0.414 161 L N 4.209 125.298 121.223 -0.223 0.000 2.281 161 L HA 0.418 4.731 4.340 -0.045 0.000 0.285 161 L C -0.460 176.142 176.870 -0.447 0.000 1.074 161 L CA -0.037 54.584 54.840 -0.365 0.000 0.817 161 L CB 0.277 42.021 42.059 -0.526 0.000 1.168 161 L HN 0.516 nan 8.230 nan 0.000 0.434 162 R N 3.237 123.331 120.500 -0.676 0.000 2.912 162 R HA 0.772 5.085 4.340 -0.045 0.000 0.262 162 R C -1.449 174.192 176.300 -1.098 0.000 1.057 162 R CA -0.895 54.700 56.100 -0.842 0.000 0.981 162 R CB 2.576 32.406 30.300 -0.784 0.000 1.201 162 R HN 0.368 nan 8.270 nan 0.000 0.484 163 V N 0.846 120.128 119.914 -1.053 0.000 2.789 163 V HA 0.574 4.667 4.120 -0.045 0.000 0.311 163 V C -0.681 175.120 176.094 -0.488 0.000 1.073 163 V CA -0.440 61.390 62.300 -0.783 0.000 0.921 163 V CB 2.054 33.337 31.823 -0.900 0.000 1.009 163 V HN 1.041 nan 8.190 nan 0.000 0.426 164 S N 1.741 117.409 115.700 -0.053 0.000 2.656 164 S HA 0.591 5.034 4.470 -0.045 0.000 0.273 164 S C -1.382 173.261 174.600 0.071 0.000 1.168 164 S CA -1.024 57.212 58.200 0.061 0.000 0.817 164 S CB 1.873 65.149 63.200 0.127 0.000 1.146 164 S HN 0.522 nan 8.310 nan 0.000 0.475 165 D N 0.970 121.397 120.400 0.046 0.000 2.378 165 D HA 0.143 4.756 4.640 -0.045 0.000 0.238 165 D C 1.161 177.393 176.300 -0.115 0.000 1.180 165 D CA 0.142 54.143 54.000 0.002 0.000 0.895 165 D CB 0.029 40.831 40.800 0.003 0.000 1.192 165 D HN 0.758 nan 8.370 nan 0.000 0.438 166 Y N 0.617 120.796 120.300 -0.201 0.000 2.298 166 Y HA -0.221 4.304 4.550 -0.042 0.000 0.287 166 Y C 1.132 176.858 175.900 -0.291 0.000 1.164 166 Y CA 1.596 59.452 58.100 -0.407 0.000 1.229 166 Y CB -0.374 37.863 38.460 -0.372 0.000 0.977 166 Y HN 0.245 nan 8.280 nan 0.000 0.538 167 D N -0.758 118.955 120.400 -1.145 0.000 2.325 167 D HA 0.195 4.808 4.640 -0.045 0.000 0.225 167 D C 1.765 177.865 176.300 -0.334 0.000 1.096 167 D CA 0.449 53.974 54.000 -0.792 0.000 0.844 167 D CB -0.067 40.296 40.800 -0.728 0.000 0.925 167 D HN 0.593 nan 8.370 nan 0.000 0.513 168 G N -0.886 107.712 108.800 -0.337 0.000 2.195 168 G HA2 -0.279 3.654 3.960 -0.045 0.000 0.246 168 G HA3 -0.279 3.654 3.960 -0.045 0.000 0.246 168 G C -0.148 174.483 174.900 -0.448 0.000 0.984 168 G CA 0.029 44.887 45.100 -0.402 0.000 0.633 168 G HN 0.364 nan 8.290 nan 0.000 0.525 169 Y N 0.287 120.510 120.300 -0.129 0.000 2.374 169 Y HA 0.573 5.095 4.550 -0.047 0.000 0.322 169 Y C 1.332 177.215 175.900 -0.028 0.000 1.275 169 Y CA -0.342 57.717 58.100 -0.069 0.000 1.307 169 Y CB 0.606 39.029 38.460 -0.062 0.000 1.282 169 Y HN 0.164 nan 8.280 nan 0.000 0.509 170 N N 0.852 119.630 118.700 0.130 0.000 2.746 170 N HA -0.210 4.502 4.740 -0.045 0.000 0.250 170 N C -1.101 174.488 175.510 0.131 0.000 1.055 170 N CA 0.463 53.574 53.050 0.101 0.000 0.699 170 N CB -0.944 37.583 38.487 0.067 0.000 0.919 170 N HN 0.727 nan 8.380 nan 0.000 0.548 171 Q N -0.200 119.653 119.800 0.089 0.000 2.354 171 Q HA 0.553 4.866 4.340 -0.045 0.000 0.244 171 Q C 0.249 176.344 176.000 0.158 0.000 0.969 171 Q CA -0.001 55.844 55.803 0.070 0.000 0.885 171 Q CB 0.620 29.386 28.738 0.046 0.000 1.241 171 Q HN 0.440 nan 8.270 nan 0.000 0.461 172 F N -2.722 117.208 119.950 -0.033 0.000 2.641 172 F HA 0.547 5.047 4.527 -0.045 0.000 0.308 172 F C -1.460 174.285 175.800 -0.091 0.000 1.105 172 F CA -1.423 56.548 58.000 -0.048 0.000 0.964 172 F CB 0.572 39.553 39.000 -0.033 0.000 1.294 172 F HN 0.164 nan 8.300 nan 0.000 0.442 173 V N 3.590 123.551 119.914 0.078 0.000 2.461 173 V HA 0.207 4.299 4.120 -0.045 0.000 0.275 173 V C 0.592 176.707 176.094 0.034 0.000 1.047 173 V CA -0.285 61.980 62.300 -0.059 0.000 0.955 173 V CB 0.937 32.734 31.823 -0.045 0.000 0.988 173 V HN 0.923 nan 8.190 nan 0.000 0.471 174 V N 3.157 123.003 119.914 -0.114 0.000 2.575 174 V HA 0.108 4.200 4.120 -0.045 0.000 0.242 174 V C 0.405 176.520 176.094 0.034 0.000 1.045 174 V CA 1.067 63.355 62.300 -0.019 0.000 1.065 174 V CB -0.252 31.470 31.823 -0.167 0.000 0.717 174 V HN 0.978 nan 8.190 nan 0.000 0.467 175 H N -0.205 118.754 119.070 -0.183 0.000 3.029 175 H HA 0.620 5.148 4.556 -0.046 0.000 0.358 175 H C -0.645 174.590 175.328 -0.154 0.000 1.129 175 H CA -0.840 55.117 56.048 -0.152 0.000 1.230 175 H CB 1.205 30.875 29.762 -0.153 0.000 1.827 175 H HN 0.118 nan 8.280 nan 0.000 0.530 176 R N 2.611 122.678 120.500 -0.722 0.000 2.589 176 R HA 0.650 4.963 4.340 -0.045 0.000 0.293 176 R C -0.947 174.986 176.300 -0.613 0.000 0.963 176 R CA -0.893 54.898 56.100 -0.515 0.000 0.905 176 R CB 2.051 32.051 30.300 -0.500 0.000 1.144 176 R HN 0.504 nan 8.270 nan 0.000 0.459 177 S N 1.738 117.371 115.700 -0.112 0.000 2.546 177 S HA 0.437 4.880 4.470 -0.045 0.000 0.274 177 S C -2.227 172.598 174.600 0.375 0.000 1.121 177 S CA -1.683 56.590 58.200 0.122 0.000 0.887 177 S CB 1.729 65.001 63.200 0.119 0.000 1.094 177 S HN 0.452 nan 8.310 nan 0.000 0.474 178 P HA 0.104 nan 4.420 nan 0.000 0.231 178 P C -0.274 177.180 177.300 0.256 0.000 1.168 178 P CA 0.562 63.805 63.100 0.240 0.000 0.779 178 P CB 0.267 32.029 31.700 0.104 0.000 0.844 179 Q N -0.174 119.747 119.800 0.202 0.000 2.297 179 Q HA 0.459 4.771 4.340 -0.045 0.000 0.268 179 Q C -2.570 173.216 176.000 -0.356 0.000 1.045 179 Q CA -2.914 52.922 55.803 0.055 0.000 0.861 179 Q CB 0.191 28.985 28.738 0.094 0.000 1.344 179 Q HN -0.053 nan 8.270 nan 0.000 0.452 180 P HA -0.028 nan 4.420 nan 0.000 0.263 180 P C -0.536 176.234 177.300 -0.883 0.000 1.175 180 P CA 0.797 63.004 63.100 -1.488 0.000 0.761 180 P CB 0.396 31.479 31.700 -1.028 0.000 0.794 184 P HA 0.577 nan 4.420 nan 0.000 0.272 184 P C -0.753 176.580 177.300 0.056 0.000 1.240 184 P CA -0.191 62.915 63.100 0.010 0.000 0.791 184 P CB 0.799 32.413 31.700 -0.143 0.000 0.978 185 A N 1.394 124.264 122.820 0.084 0.000 2.459 185 A HA 0.508 4.801 4.320 -0.045 0.000 0.296 185 A C -1.550 176.215 177.584 0.301 0.000 1.039 185 A CA -0.668 51.511 52.037 0.238 0.000 0.698 185 A CB 0.591 19.765 19.000 0.289 0.000 1.261 185 A HN 0.427 nan 8.150 nan 0.000 0.405 186 W N 2.093 123.550 121.300 0.262 0.000 2.261 186 W HA 0.462 5.096 4.660 -0.044 0.000 0.323 186 W C 1.084 177.537 176.519 -0.110 0.000 1.243 186 W CA 0.513 57.928 57.345 0.116 0.000 1.210 186 W CB 1.281 30.782 29.460 0.069 0.000 1.149 186 W HN 0.805 nan 8.180 nan 0.000 0.562 187 S N 3.146 118.644 115.700 -0.337 0.000 2.592 187 S HA 0.202 4.645 4.470 -0.045 0.000 0.271 187 S C -1.391 173.029 174.600 -0.299 0.000 1.326 187 S CA -1.092 56.439 58.200 -1.116 0.000 1.024 187 S CB 1.290 63.838 63.200 -1.087 0.000 0.921 187 S HN 0.407 nan 8.310 nan 0.000 0.527 188 P HA -0.141 nan 4.420 nan 0.000 0.219 188 P C 0.553 177.821 177.300 -0.054 0.000 1.146 188 P CA 1.417 64.466 63.100 -0.084 0.000 0.808 188 P CB -0.271 31.389 31.700 -0.066 0.000 0.779 189 D N -1.314 119.045 120.400 -0.068 0.000 2.328 189 D HA 0.090 4.703 4.640 -0.045 0.000 0.226 189 D C 1.448 177.764 176.300 0.027 0.000 1.066 189 D CA 0.348 54.339 54.000 -0.014 0.000 0.861 189 D CB -1.154 39.638 40.800 -0.015 0.000 0.912 189 D HN 0.226 nan 8.370 nan 0.000 0.521 190 G N 0.352 109.185 108.800 0.054 0.000 2.175 190 G HA2 -0.382 3.551 3.960 -0.045 0.000 0.265 190 G HA3 -0.382 3.551 3.960 -0.045 0.000 0.265 190 G C 1.125 176.200 174.900 0.292 0.000 0.979 190 G CA 1.034 46.242 45.100 0.180 0.000 0.663 190 G HN 0.714 nan 8.290 nan 0.000 0.533 191 S N -1.449 114.344 115.700 0.155 0.000 2.503 191 S HA 0.410 4.853 4.470 -0.045 0.000 0.217 191 S C 0.815 175.480 174.600 0.108 0.000 0.999 191 S CA 0.975 59.256 58.200 0.134 0.000 0.914 191 S CB 0.555 63.795 63.200 0.068 0.000 0.782 191 S HN 0.612 nan 8.310 nan 0.000 0.520 192 K N 0.270 120.705 120.400 0.058 0.000 2.443 192 K HA 0.663 4.956 4.320 -0.045 0.000 0.251 192 K C -1.626 174.972 176.600 -0.003 0.000 0.972 192 K CA -0.700 55.603 56.287 0.027 0.000 0.833 192 K CB 2.093 34.618 32.500 0.041 0.000 1.317 192 K HN 0.058 nan 8.250 nan 0.000 0.441 193 L N 1.577 122.814 121.223 0.024 0.000 2.381 193 L HA 0.585 4.898 4.340 -0.045 0.000 0.274 193 L C -0.692 176.308 176.870 0.216 0.000 0.988 193 L CA -0.950 53.893 54.840 0.006 0.000 0.824 193 L CB 1.998 43.922 42.059 -0.225 0.000 1.263 193 L HN 0.761 nan 8.230 nan 0.000 0.410 194 A N 3.459 126.445 122.820 0.277 0.000 2.306 194 A HA 0.850 5.143 4.320 -0.045 0.000 0.314 194 A C -1.228 176.410 177.584 0.090 0.000 1.164 194 A CA -0.223 51.844 52.037 0.050 0.000 0.822 194 A CB 0.798 19.707 19.000 -0.151 0.000 1.130 194 A HN 0.696 nan 8.150 nan 0.000 0.496 195 Y N -1.535 118.689 120.300 -0.127 0.000 2.677 195 Y HA 0.601 5.123 4.550 -0.046 0.000 0.334 195 Y C -1.211 174.600 175.900 -0.148 0.000 1.196 195 Y CA -1.486 56.528 58.100 -0.142 0.000 1.059 195 Y CB 0.619 38.990 38.460 -0.149 0.000 1.315 195 Y HN 0.403 nan 8.280 nan 0.000 0.455 196 V N 1.906 121.830 119.914 0.018 0.000 2.439 196 V HA 0.647 4.740 4.120 -0.045 0.000 0.282 196 V C -0.342 175.773 176.094 0.036 0.000 1.039 196 V CA -0.198 62.082 62.300 -0.033 0.000 0.913 196 V CB 1.281 33.087 31.823 -0.030 0.000 0.983 196 V HN 0.908 nan 8.190 nan 0.000 0.460 197 T N 4.636 119.231 114.554 0.068 0.000 2.876 197 T HA 0.522 4.845 4.350 -0.045 0.000 0.289 197 T C 0.166 175.057 174.700 0.318 0.000 1.014 197 T CA -0.238 61.935 62.100 0.123 0.000 0.986 197 T CB 1.249 70.203 68.868 0.144 0.000 1.021 197 T HN 0.476 nan 8.240 nan 0.000 0.458 198 F N 0.511 120.407 119.950 -0.091 0.000 2.647 198 F HA 0.187 4.687 4.527 -0.045 0.000 0.300 198 F C 1.927 177.695 175.800 -0.053 0.000 1.106 198 F CA -0.430 57.504 58.000 -0.111 0.000 1.313 198 F CB 0.440 39.339 39.000 -0.168 0.000 1.007 198 F HN 0.646 nan 8.300 nan 0.000 0.536 199 E N 0.766 121.067 120.200 0.169 0.000 2.118 199 E HA -0.212 4.110 4.350 -0.045 0.000 0.195 199 E C 2.180 178.830 176.600 0.082 0.000 0.992 199 E CA 1.787 58.267 56.400 0.134 0.000 0.804 199 E CB -0.021 29.776 29.700 0.162 0.000 0.741 199 E HN 0.297 nan 8.360 nan 0.000 0.458 200 S N -1.263 114.464 115.700 0.045 0.000 2.555 200 S HA 0.055 4.497 4.470 -0.045 0.000 0.230 200 S C 1.577 176.168 174.600 -0.014 0.000 0.978 200 S CA 0.661 58.863 58.200 0.004 0.000 0.934 200 S CB 0.443 63.625 63.200 -0.030 0.000 0.766 200 S HN 0.436 nan 8.310 nan 0.000 0.533 201 G N 1.564 110.360 108.800 -0.007 0.000 2.307 201 G HA2 -0.198 3.734 3.960 -0.045 0.000 0.210 201 G HA3 -0.198 3.734 3.960 -0.045 0.000 0.210 201 G C 0.126 174.955 174.900 -0.117 0.000 1.005 201 G CA -0.193 44.887 45.100 -0.033 0.000 0.634 201 G HN 0.883 nan 8.290 nan 0.000 0.496 202 R N -0.126 120.274 120.500 -0.167 0.000 2.905 202 R HA 0.800 5.113 4.340 -0.045 0.000 0.260 202 R C -0.277 175.800 176.300 -0.372 0.000 1.086 202 R CA -0.087 55.818 56.100 -0.324 0.000 0.978 202 R CB 0.894 31.061 30.300 -0.223 0.000 1.215 202 R HN 0.314 nan 8.270 nan 0.000 0.480 203 S N -0.539 114.825 115.700 -0.559 0.000 2.549 203 S HA 0.437 4.879 4.470 -0.045 0.000 0.286 203 S C -0.607 173.929 174.600 -0.107 0.000 1.314 203 S CA 0.169 58.167 58.200 -0.336 0.000 1.062 203 S CB 0.162 63.163 63.200 -0.332 0.000 0.865 203 S HN 0.651 nan 8.310 nan 0.000 0.498 204 A N 4.763 127.570 122.820 -0.023 0.000 2.515 204 A HA 0.665 4.958 4.320 -0.045 0.000 0.298 204 A C -1.233 176.271 177.584 -0.134 0.000 1.059 204 A CA -0.687 51.299 52.037 -0.085 0.000 0.698 204 A CB 1.215 20.157 19.000 -0.095 0.000 1.289 204 A HN 0.837 nan 8.150 nan 0.000 0.404 205 L N 3.217 124.306 121.223 -0.222 0.000 2.305 205 L HA 0.776 5.089 4.340 -0.045 0.000 0.284 205 L C -0.650 175.995 176.870 -0.376 0.000 1.013 205 L CA -0.719 53.926 54.840 -0.325 0.000 0.819 205 L CB 1.353 43.136 42.059 -0.460 0.000 1.227 205 L HN 0.842 nan 8.230 nan 0.000 0.417 206 V N 2.633 122.255 119.914 -0.485 0.000 3.141 206 V HA 0.642 4.735 4.120 -0.045 0.000 0.312 206 V C -0.666 175.146 176.094 -0.471 0.000 1.157 206 V CA -0.767 61.245 62.300 -0.481 0.000 1.041 206 V CB 2.399 33.889 31.823 -0.556 0.000 1.071 206 V HN 0.659 nan 8.190 nan 0.000 0.441 207 I N 1.699 122.093 120.570 -0.294 0.000 2.468 207 I HA 0.486 4.629 4.170 -0.045 0.000 0.285 207 I C -0.645 175.435 176.117 -0.063 0.000 1.039 207 I CA -0.205 61.027 61.300 -0.114 0.000 1.074 207 I CB 1.803 39.811 38.000 0.013 0.000 1.228 207 I HN 0.867 nan 8.210 nan 0.000 0.436 208 Q N 4.658 124.461 119.800 0.005 0.000 2.293 208 Q HA 0.434 4.747 4.340 -0.045 0.000 0.261 208 Q C -0.933 175.104 176.000 0.061 0.000 0.960 208 Q CA -0.526 55.302 55.803 0.041 0.000 0.882 208 Q CB 1.711 30.526 28.738 0.128 0.000 1.275 208 Q HN 0.565 nan 8.270 nan 0.000 0.445 209 T N 5.389 119.971 114.554 0.047 0.000 2.761 209 T HA 0.166 4.489 4.350 -0.045 0.000 0.296 209 T C 1.363 176.101 174.700 0.063 0.000 0.934 209 T CA -0.192 61.940 62.100 0.053 0.000 1.091 209 T CB 0.465 69.358 68.868 0.042 0.000 0.896 209 T HN 0.642 nan 8.240 nan 0.000 0.515 210 L N 2.443 123.715 121.223 0.083 0.000 2.083 210 L HA -0.097 4.216 4.340 -0.045 0.000 0.209 210 L C 2.877 179.805 176.870 0.097 0.000 1.083 210 L CA 1.203 56.115 54.840 0.120 0.000 0.752 210 L CB -0.688 41.484 42.059 0.188 0.000 0.899 210 L HN 0.764 nan 8.230 nan 0.000 0.433 211 A N 1.373 124.237 122.820 0.073 0.000 1.933 211 A HA -0.205 4.088 4.320 -0.045 0.000 0.218 211 A C 1.799 179.396 177.584 0.021 0.000 1.175 211 A CA 2.214 54.274 52.037 0.039 0.000 0.628 211 A CB -0.484 18.540 19.000 0.041 0.000 0.814 211 A HN 0.680 nan 8.150 nan 0.000 0.444 212 N N -3.340 115.377 118.700 0.029 0.000 2.159 212 N HA 0.283 4.996 4.740 -0.045 0.000 0.217 212 N C 0.883 176.408 175.510 0.025 0.000 1.223 212 N CA 1.005 54.067 53.050 0.020 0.000 0.896 212 N CB -0.089 38.407 38.487 0.017 0.000 1.064 212 N HN 0.781 nan 8.380 nan 0.000 0.518 213 G N -0.320 108.503 108.800 0.038 0.000 2.184 213 G HA2 -0.222 3.711 3.960 -0.045 0.000 0.264 213 G HA3 -0.222 3.711 3.960 -0.045 0.000 0.264 213 G C 0.381 175.296 174.900 0.025 0.000 0.975 213 G CA 0.237 45.362 45.100 0.042 0.000 0.642 213 G HN 0.854 nan 8.290 nan 0.000 0.536 214 A N -0.578 122.253 122.820 0.018 0.000 2.531 214 A HA 0.560 4.853 4.320 -0.045 0.000 0.236 214 A C 0.448 178.026 177.584 -0.009 0.000 1.062 214 A CA 0.884 52.924 52.037 0.004 0.000 0.760 214 A CB 0.771 19.775 19.000 0.007 0.000 0.995 214 A HN 1.229 nan 8.150 nan 0.000 0.501 215 V N 3.565 123.459 119.914 -0.033 0.000 2.487 215 V HA 0.496 4.588 4.120 -0.045 0.000 0.298 215 V C 0.268 176.316 176.094 -0.078 0.000 1.028 215 V CA -0.625 61.631 62.300 -0.072 0.000 0.860 215 V CB 1.576 33.333 31.823 -0.109 0.000 0.991 215 V HN 0.969 nan 8.190 nan 0.000 0.427 216 R N 3.783 124.227 120.500 -0.093 0.000 2.343 216 R HA 0.439 4.751 4.340 -0.045 0.000 0.320 216 R C -0.733 175.485 176.300 -0.137 0.000 0.956 216 R CA -0.682 55.365 56.100 -0.088 0.000 0.836 216 R CB 1.143 31.410 30.300 -0.055 0.000 1.151 216 R HN 0.641 nan 8.270 nan 0.000 0.450 217 Q N 3.076 122.801 119.800 -0.125 0.000 2.286 217 Q HA 0.113 4.426 4.340 -0.045 0.000 0.257 217 Q C 0.367 176.276 176.000 -0.152 0.000 0.941 217 Q CA -0.098 55.614 55.803 -0.151 0.000 0.912 217 Q CB 2.007 30.672 28.738 -0.123 0.000 1.192 217 Q HN 0.536 nan 8.270 nan 0.000 0.410 218 V N 0.611 120.401 119.914 -0.206 0.000 2.721 218 V HA 0.388 4.480 4.120 -0.045 0.000 0.236 218 V C 0.222 176.192 176.094 -0.207 0.000 1.116 218 V CA 1.125 63.289 62.300 -0.227 0.000 1.148 218 V CB 0.519 32.130 31.823 -0.352 0.000 0.886 218 V HN 0.800 nan 8.190 nan 0.000 0.490 219 A N -1.245 121.432 122.820 -0.239 0.000 2.574 219 A HA 0.703 4.996 4.320 -0.045 0.000 0.297 219 A C -0.127 177.412 177.584 -0.076 0.000 1.062 219 A CA 0.244 52.225 52.037 -0.093 0.000 0.686 219 A CB 1.782 20.725 19.000 -0.094 0.000 1.285 219 A HN -0.014 nan 8.150 nan 0.000 0.403 220 S N 0.012 115.685 115.700 -0.045 0.000 2.787 220 S HA 0.299 4.742 4.470 -0.045 0.000 0.255 220 S C -0.077 174.493 174.600 -0.050 0.000 1.051 220 S CA -0.293 57.851 58.200 -0.093 0.000 1.124 220 S CB -0.265 62.834 63.200 -0.170 0.000 1.104 220 S HN 0.565 nan 8.310 nan 0.000 0.623 221 F N 2.961 122.842 119.950 -0.114 0.000 2.641 221 F HA 0.041 4.541 4.527 -0.045 0.000 0.350 221 F C -2.228 173.510 175.800 -0.102 0.000 1.120 221 F CA -1.293 56.645 58.000 -0.104 0.000 1.348 221 F CB -0.830 38.098 39.000 -0.121 0.000 1.005 221 F HN -0.030 nan 8.300 nan 0.000 0.621 222 P HA 0.136 nan 4.420 nan 0.000 0.259 222 P C -0.917 176.386 177.300 0.006 0.000 1.211 222 P CA 0.457 63.561 63.100 0.006 0.000 0.810 222 P CB 0.436 32.139 31.700 0.005 0.000 0.815 223 R N 1.772 122.246 120.500 -0.044 0.000 3.340 223 R HA 0.501 4.813 4.340 -0.045 0.000 0.264 223 R C -1.021 175.234 176.300 -0.074 0.000 0.954 223 R CA -0.682 55.410 56.100 -0.014 0.000 0.808 223 R CB 0.341 30.663 30.300 0.037 0.000 1.619 223 R HN 0.261 nan 8.270 nan 0.000 0.428 224 H N -0.252 118.794 119.070 -0.040 0.000 3.024 224 H HA 0.430 4.959 4.556 -0.046 0.000 0.305 224 H C -0.595 174.843 175.328 0.183 0.000 1.506 224 H CA -0.916 55.163 56.048 0.051 0.000 1.324 224 H CB 1.697 31.525 29.762 0.111 0.000 1.925 224 H HN 0.594 nan 8.280 nan 0.000 0.661 225 N N -0.068 118.931 118.700 0.499 0.000 1.691 225 N HA -0.148 4.565 4.740 -0.045 0.000 0.344 225 N C 0.756 176.358 175.510 0.153 0.000 1.264 225 N CA 1.020 54.218 53.050 0.247 0.000 0.780 225 N CB 0.299 38.883 38.487 0.163 0.000 1.003 225 N HN 0.794 nan 8.380 nan 0.000 0.515 226 G N 2.624 111.486 108.800 0.103 0.000 2.838 226 G HA2 0.250 4.183 3.960 -0.045 0.000 0.210 226 G HA3 0.250 4.183 3.960 -0.045 0.000 0.210 226 G C 0.533 175.503 174.900 0.118 0.000 1.153 226 G CA 0.581 45.755 45.100 0.123 0.000 0.778 226 G HN 1.172 nan 8.290 nan 0.000 0.539 227 A N 0.753 123.603 122.820 0.050 0.000 2.203 227 A HA -0.083 4.210 4.320 -0.045 0.000 0.279 227 A C -1.479 176.162 177.584 0.095 0.000 1.396 227 A CA 0.566 52.632 52.037 0.049 0.000 0.747 227 A CB -1.411 17.629 19.000 0.068 0.000 1.151 227 A HN 0.409 nan 8.150 nan 0.000 0.345 228 P HA 0.518 nan 4.420 nan 0.000 0.272 228 P C -0.227 177.155 177.300 0.137 0.000 1.240 228 P CA 0.513 63.672 63.100 0.098 0.000 0.791 228 P CB 1.301 32.975 31.700 -0.044 0.000 0.978 229 A N 1.197 124.134 122.820 0.195 0.000 2.500 229 A HA 0.544 4.836 4.320 -0.045 0.000 0.291 229 A C -1.126 176.774 177.584 0.527 0.000 1.048 229 A CA -0.530 51.726 52.037 0.365 0.000 0.791 229 A CB 0.250 19.463 19.000 0.355 0.000 1.309 229 A HN 0.288 nan 8.150 nan 0.000 0.397 230 F N 2.165 122.315 119.950 0.334 0.000 2.399 230 F HA 0.423 4.922 4.527 -0.047 0.000 0.342 230 F C 1.552 177.190 175.800 -0.269 0.000 1.106 230 F CA 0.683 58.750 58.000 0.112 0.000 1.196 230 F CB 1.536 40.574 39.000 0.063 0.000 1.163 230 F HN 0.639 nan 8.300 nan 0.000 0.547 231 S N 2.997 118.285 115.700 -0.686 0.000 2.576 231 S HA 0.192 4.635 4.470 -0.045 0.000 0.276 231 S C -2.004 172.325 174.600 -0.451 0.000 1.339 231 S CA -1.132 56.193 58.200 -1.460 0.000 1.039 231 S CB 1.189 63.360 63.200 -1.715 0.000 0.902 231 S HN 0.381 nan 8.310 nan 0.000 0.516 232 P HA -0.162 nan 4.420 nan 0.000 0.217 232 P C 0.851 178.098 177.300 -0.087 0.000 1.148 232 P CA 1.560 64.609 63.100 -0.085 0.000 0.828 232 P CB -0.137 31.557 31.700 -0.011 0.000 0.783 233 D N -2.090 118.233 120.400 -0.128 0.000 2.347 233 D HA 0.034 4.647 4.640 -0.045 0.000 0.215 233 D C 1.532 177.790 176.300 -0.069 0.000 0.976 233 D CA 1.032 54.984 54.000 -0.080 0.000 0.884 233 D CB -0.986 39.771 40.800 -0.071 0.000 0.915 233 D HN 0.255 nan 8.370 nan 0.000 0.526 234 G N -0.110 108.639 108.800 -0.084 0.000 2.195 234 G HA2 -0.348 3.584 3.960 -0.045 0.000 0.246 234 G HA3 -0.348 3.584 3.960 -0.045 0.000 0.246 234 G C 1.189 176.099 174.900 0.015 0.000 0.984 234 G CA 0.852 45.938 45.100 -0.022 0.000 0.633 234 G HN 0.698 nan 8.290 nan 0.000 0.525 235 S N -0.775 114.901 115.700 -0.040 0.000 2.470 235 S HA 0.394 4.836 4.470 -0.045 0.000 0.225 235 S C 0.897 175.494 174.600 -0.005 0.000 1.006 235 S CA 1.281 59.472 58.200 -0.016 0.000 0.934 235 S CB 0.390 63.570 63.200 -0.032 0.000 0.778 235 S HN 0.654 nan 8.310 nan 0.000 0.517 236 K N -0.265 120.094 120.400 -0.069 0.000 2.466 236 K HA 0.693 4.986 4.320 -0.045 0.000 0.260 236 K C -2.004 174.619 176.600 0.038 0.000 1.011 236 K CA -0.927 55.357 56.287 -0.006 0.000 0.871 236 K CB 1.836 34.330 32.500 -0.011 0.000 1.404 236 K HN 0.105 nan 8.250 nan 0.000 0.450 237 L N 0.936 122.261 121.223 0.170 0.000 2.438 237 L HA 0.625 4.938 4.340 -0.045 0.000 0.270 237 L C -1.524 175.620 176.870 0.457 0.000 0.972 237 L CA -0.198 54.742 54.840 0.167 0.000 0.831 237 L CB 1.815 43.795 42.059 -0.132 0.000 1.273 237 L HN 0.830 nan 8.230 nan 0.000 0.405 238 A N 4.337 127.494 122.820 0.561 0.000 2.312 238 A HA 0.929 5.221 4.320 -0.045 0.000 0.328 238 A C -1.031 176.718 177.584 0.275 0.000 1.158 238 A CA -0.307 51.898 52.037 0.280 0.000 0.821 238 A CB 0.626 19.580 19.000 -0.076 0.000 1.170 238 A HN 0.843 nan 8.150 nan 0.000 0.490 239 F N -1.582 118.370 119.950 0.004 0.000 2.817 239 F HA 0.777 5.277 4.527 -0.046 0.000 0.317 239 F C -0.426 175.382 175.800 0.014 0.000 1.168 239 F CA -0.846 57.149 58.000 -0.009 0.000 0.911 239 F CB 1.145 40.126 39.000 -0.032 0.000 1.337 239 F HN 0.808 nan 8.300 nan 0.000 0.464 240 A N 1.844 124.736 122.820 0.120 0.000 2.331 240 A HA 0.850 5.143 4.320 -0.045 0.000 0.320 240 A C -1.547 176.102 177.584 0.109 0.000 1.138 240 A CA -0.770 51.297 52.037 0.051 0.000 0.790 240 A CB 1.103 20.127 19.000 0.040 0.000 1.206 240 A HN 0.779 nan 8.150 nan 0.000 0.470 241 L N 2.115 123.357 121.223 0.031 0.000 2.346 241 L HA 0.520 4.833 4.340 -0.045 0.000 0.276 241 L C 0.937 177.806 176.870 -0.002 0.000 1.006 241 L CA -0.486 54.301 54.840 -0.088 0.000 0.817 241 L CB 2.398 44.106 42.059 -0.585 0.000 1.272 241 L HN 0.818 nan 8.230 nan 0.000 0.421 242 S N -0.078 115.627 115.700 0.008 0.000 2.561 242 S HA 0.249 4.691 4.470 -0.045 0.000 0.245 242 S C 0.116 174.729 174.600 0.022 0.000 1.001 242 S CA -0.521 57.696 58.200 0.027 0.000 1.002 242 S CB -0.154 63.070 63.200 0.040 0.000 0.805 242 S HN 0.389 nan 8.310 nan 0.000 0.458 243 K N 1.970 122.379 120.400 0.014 0.000 2.281 243 K HA 0.610 4.903 4.320 -0.045 0.000 0.272 243 K C 0.021 176.639 176.600 0.030 0.000 1.048 243 K CA -0.175 56.129 56.287 0.027 0.000 0.898 243 K CB 0.927 33.456 32.500 0.047 0.000 1.128 243 K HN 0.305 nan 8.250 nan 0.000 0.460 244 T N -0.332 114.235 114.554 0.022 0.000 5.064 244 T HA 0.121 4.444 4.350 -0.045 0.000 0.311 244 T C 0.813 175.518 174.700 0.009 0.000 0.969 244 T CA -0.246 61.864 62.100 0.016 0.000 0.490 244 T CB -0.491 68.385 68.868 0.013 0.000 0.752 244 T HN 0.562 nan 8.240 nan 0.000 0.497 245 G N 1.301 110.107 108.800 0.011 0.000 2.184 245 G HA2 0.054 3.987 3.960 -0.045 0.000 0.206 245 G HA3 0.054 3.987 3.960 -0.045 0.000 0.206 245 G C 0.036 174.939 174.900 0.005 0.000 0.995 245 G CA 0.258 45.362 45.100 0.007 0.000 0.651 245 G HN 1.801 nan 8.290 nan 0.000 0.511 246 S N -0.726 114.978 115.700 0.006 0.000 2.537 246 S HA 0.747 5.190 4.470 -0.045 0.000 0.270 246 S C -0.579 174.026 174.600 0.009 0.000 1.142 246 S CA -0.899 57.302 58.200 0.002 0.000 0.870 246 S CB 2.010 65.203 63.200 -0.011 0.000 1.112 246 S HN 0.786 nan 8.310 nan 0.000 0.466 247 L N 2.696 123.926 121.223 0.011 0.000 2.410 247 L HA 0.453 4.765 4.340 -0.045 0.000 0.273 247 L C 0.236 177.100 176.870 -0.009 0.000 1.152 247 L CA 0.060 54.913 54.840 0.020 0.000 0.855 247 L CB 0.255 42.332 42.059 0.030 0.000 1.129 247 L HN 0.761 nan 8.230 nan 0.000 0.463 248 N N 1.821 120.526 118.700 0.007 0.000 2.455 248 N HA 0.587 5.300 4.740 -0.045 0.000 0.278 248 N C -1.405 174.004 175.510 -0.169 0.000 1.291 248 N CA -0.833 52.146 53.050 -0.119 0.000 0.780 248 N CB 1.719 40.096 38.487 -0.185 0.000 1.520 248 N HN 0.328 nan 8.380 nan 0.000 0.486 249 L N 1.898 122.868 121.223 -0.422 0.000 2.305 249 L HA 0.437 4.750 4.340 -0.045 0.000 0.281 249 L C -1.059 175.396 176.870 -0.693 0.000 1.085 249 L CA -0.203 54.348 54.840 -0.482 0.000 0.813 249 L CB 0.137 41.827 42.059 -0.616 0.000 1.157 249 L HN 0.470 nan 8.230 nan 0.000 0.436 250 Y N 1.714 121.603 120.300 -0.685 0.000 2.536 250 Y HA 0.636 5.159 4.550 -0.046 0.000 0.347 250 Y C 0.130 175.614 175.900 -0.694 0.000 1.000 250 Y CA -0.723 56.935 58.100 -0.738 0.000 1.051 250 Y CB 2.121 39.969 38.460 -1.019 0.000 1.259 250 Y HN 0.166 nan 8.280 nan 0.000 0.468 254 L N 2.236 123.502 121.223 0.072 0.000 2.079 254 L HA -0.076 4.237 4.340 -0.045 0.000 0.210 254 L C 2.446 179.348 176.870 0.054 0.000 1.081 254 L CA 1.650 56.532 54.840 0.069 0.000 0.752 254 L CB -0.447 41.674 42.059 0.103 0.000 0.896 254 L HN 0.553 nan 8.230 nan 0.000 0.433 255 A N -0.099 122.749 122.820 0.047 0.000 1.897 255 A HA -0.169 4.124 4.320 -0.045 0.000 0.215 255 A C 2.472 180.076 177.584 0.033 0.000 1.181 255 A CA 1.914 53.973 52.037 0.037 0.000 0.620 255 A CB -0.432 18.587 19.000 0.031 0.000 0.821 255 A HN 0.500 nan 8.150 nan 0.000 0.443 256 S N -2.923 112.799 115.700 0.037 0.000 2.492 256 S HA 0.399 4.841 4.470 -0.045 0.000 0.218 256 S C 1.517 176.140 174.600 0.038 0.000 1.016 256 S CA 1.178 59.398 58.200 0.034 0.000 0.916 256 S CB 0.099 63.320 63.200 0.035 0.000 0.791 256 S HN 1.910 nan 8.310 nan 0.000 0.513 257 G N 1.832 110.660 108.800 0.046 0.000 2.179 257 G HA2 -0.291 3.642 3.960 -0.045 0.000 0.260 257 G HA3 -0.291 3.642 3.960 -0.045 0.000 0.260 257 G C -0.072 174.871 174.900 0.071 0.000 0.977 257 G CA 0.192 45.322 45.100 0.050 0.000 0.641 257 G HN 0.910 nan 8.290 nan 0.000 0.533 258 Q N 0.373 120.216 119.800 0.072 0.000 2.296 258 Q HA 0.632 4.945 4.340 -0.045 0.000 0.262 258 Q C 0.149 176.215 176.000 0.110 0.000 0.981 258 Q CA -0.334 55.519 55.803 0.082 0.000 0.905 258 Q CB 1.150 29.926 28.738 0.063 0.000 1.186 258 Q HN 0.471 nan 8.270 nan 0.000 0.399 259 I N 3.684 124.335 120.570 0.135 0.000 2.385 259 I HA 0.376 4.519 4.170 -0.045 0.000 0.294 259 I C 0.027 176.218 176.117 0.124 0.000 0.988 259 I CA -1.019 60.383 61.300 0.170 0.000 1.265 259 I CB 0.898 39.035 38.000 0.227 0.000 1.388 259 I HN 0.660 nan 8.210 nan 0.000 0.480 260 R N 5.436 125.989 120.500 0.089 0.000 2.621 260 R HA 0.410 4.723 4.340 -0.045 0.000 0.292 260 R C -1.038 175.200 176.300 -0.104 0.000 0.969 260 R CA -0.884 55.223 56.100 0.011 0.000 0.887 260 R CB 1.380 31.674 30.300 -0.010 0.000 1.180 260 R HN 0.625 nan 8.270 nan 0.000 0.450 261 Q N 1.577 121.235 119.800 -0.237 0.000 2.288 261 Q HA 0.228 4.541 4.340 -0.045 0.000 0.258 261 Q C -0.130 175.564 176.000 -0.510 0.000 0.957 261 Q CA -0.301 55.077 55.803 -0.708 0.000 0.919 261 Q CB 1.410 29.747 28.738 -0.668 0.000 1.185 261 Q HN 0.561 nan 8.270 nan 0.000 0.408 262 V N 2.502 122.062 119.914 -0.589 0.000 3.565 262 V HA 0.075 4.168 4.120 -0.045 0.000 0.260 262 V C 0.575 176.422 176.094 -0.410 0.000 1.231 262 V CA 1.136 63.188 62.300 -0.413 0.000 1.100 262 V CB 0.563 32.154 31.823 -0.386 0.000 0.807 262 V HN 0.940 nan 8.190 nan 0.000 0.454 263 T N -0.777 113.480 114.554 -0.494 0.000 2.900 263 T HA 0.689 5.012 4.350 -0.045 0.000 0.303 263 T C -1.414 173.084 174.700 -0.337 0.000 1.142 263 T CA -0.613 61.254 62.100 -0.389 0.000 1.007 263 T CB 2.863 71.459 68.868 -0.453 0.000 1.156 263 T HN 0.401 nan 8.240 nan 0.000 0.490 264 D N -0.949 119.317 120.400 -0.224 0.000 2.570 264 D HA 0.781 5.394 4.640 -0.045 0.000 0.244 264 D C 0.105 176.337 176.300 -0.115 0.000 1.178 264 D CA -0.536 53.365 54.000 -0.165 0.000 0.881 264 D CB 1.443 42.160 40.800 -0.138 0.000 1.453 264 D HN 1.223 nan 8.370 nan 0.000 0.447 265 G N -0.647 108.103 108.800 -0.084 0.000 2.357 265 G HA2 -0.039 3.893 3.960 -0.045 0.000 0.643 265 G HA3 -0.039 3.893 3.960 -0.045 0.000 0.643 265 G C -0.241 174.629 174.900 -0.051 0.000 1.358 265 G CA -0.901 44.162 45.100 -0.063 0.000 0.986 265 G HN 0.500 nan 8.290 nan 0.000 0.620 266 R N -0.368 120.109 120.500 -0.039 0.000 2.307 266 R HA 0.175 4.487 4.340 -0.045 0.000 0.199 266 R C 1.112 177.392 176.300 -0.033 0.000 1.000 266 R CA 0.722 56.804 56.100 -0.029 0.000 1.023 266 R CB -0.045 30.242 30.300 -0.021 0.000 0.908 266 R HN 0.397 nan 8.270 nan 0.000 0.473 267 S N 1.347 117.018 115.700 -0.047 0.000 2.565 267 S HA 0.142 4.585 4.470 -0.045 0.000 0.276 267 S C -0.018 174.554 174.600 -0.047 0.000 1.326 267 S CA -0.553 57.614 58.200 -0.055 0.000 1.045 267 S CB 0.783 63.929 63.200 -0.089 0.000 0.918 267 S HN 0.177 nan 8.310 nan 0.000 0.505 268 N N 3.347 122.027 118.700 -0.033 0.000 2.406 268 N HA 0.163 4.875 4.740 -0.045 0.000 0.251 268 N C -0.955 174.557 175.510 0.003 0.000 1.069 268 N CA 0.004 53.046 53.050 -0.013 0.000 0.947 268 N CB 0.298 38.784 38.487 -0.001 0.000 1.111 268 N HN 0.565 nan 8.380 nan 0.000 0.497 269 N N 0.845 119.549 118.700 0.006 0.000 2.476 269 N HA 0.365 5.078 4.740 -0.045 0.000 0.257 269 N C -0.213 175.323 175.510 0.044 0.000 0.970 269 N CA -0.466 52.626 53.050 0.069 0.000 0.938 269 N CB 1.435 39.881 38.487 -0.069 0.000 1.144 269 N HN 0.476 nan 8.380 nan 0.000 0.500 270 T N -1.603 113.030 114.554 0.132 0.000 2.647 270 T HA 0.371 4.694 4.350 -0.045 0.000 0.295 270 T C -0.742 174.034 174.700 0.126 0.000 1.126 270 T CA -0.955 61.197 62.100 0.087 0.000 1.040 270 T CB 0.879 69.793 68.868 0.077 0.000 1.472 270 T HN 0.484 nan 8.240 nan 0.000 0.500 271 E N 0.928 121.184 120.200 0.094 0.000 2.222 271 E HA -0.126 4.196 4.350 -0.045 0.000 0.189 271 E C -2.394 174.264 176.600 0.096 0.000 1.415 271 E CA 0.124 56.582 56.400 0.097 0.000 0.689 271 E CB -1.465 28.297 29.700 0.102 0.000 1.107 271 E HN 0.556 nan 8.360 nan 0.000 0.350 272 P HA 0.077 nan 4.420 nan 0.000 0.274 272 P C -0.175 177.094 177.300 -0.051 0.000 1.237 272 P CA 0.053 63.135 63.100 -0.030 0.000 0.793 272 P CB 1.745 33.328 31.700 -0.195 0.000 0.977 273 T N 1.202 115.690 114.554 -0.110 0.000 2.956 273 T HA 0.463 4.785 4.350 -0.045 0.000 0.312 273 T C -1.711 172.911 174.700 -0.131 0.000 1.151 273 T CA -0.522 61.545 62.100 -0.055 0.000 1.024 273 T CB 0.355 69.220 68.868 -0.005 0.000 1.140 273 T HN 0.215 nan 8.240 nan 0.000 0.473 274 W N 3.492 124.836 121.300 0.073 0.000 2.316 274 W HA 0.640 5.271 4.660 -0.049 0.000 0.321 274 W C -0.014 176.524 176.519 0.032 0.000 1.203 274 W CA -0.737 56.674 57.345 0.111 0.000 1.214 274 W CB 0.426 29.960 29.460 0.124 0.000 1.169 274 W HN 0.503 nan 8.180 nan 0.000 0.561 275 F N 2.880 123.005 119.950 0.292 0.000 2.375 275 F HA 0.212 4.710 4.527 -0.047 0.000 0.313 275 F C -0.910 175.006 175.800 0.194 0.000 1.176 275 F CA -1.990 56.114 58.000 0.173 0.000 1.142 275 F CB 0.142 39.219 39.000 0.129 0.000 1.275 275 F HN 0.200 nan 8.300 nan 0.000 0.544 276 P HA -0.156 nan 4.420 nan 0.000 0.221 276 P C 0.570 177.970 177.300 0.167 0.000 1.145 276 P CA 1.337 64.541 63.100 0.174 0.000 0.795 276 P CB -0.028 31.743 31.700 0.118 0.000 0.775 277 D N -2.327 118.202 120.400 0.215 0.000 2.355 277 D HA -0.004 4.609 4.640 -0.045 0.000 0.218 277 D C 0.317 176.707 176.300 0.151 0.000 1.004 277 D CA 0.327 54.419 54.000 0.153 0.000 0.880 277 D CB -0.839 40.040 40.800 0.133 0.000 0.911 277 D HN -0.133 nan 8.370 nan 0.000 0.528 278 S N -0.951 114.884 115.700 0.226 0.000 3.635 278 S HA -0.234 4.209 4.470 -0.045 0.000 0.328 278 S C 0.785 175.566 174.600 0.301 0.000 1.135 278 S CA 1.129 59.405 58.200 0.127 0.000 0.942 278 S CB -1.760 61.369 63.200 -0.118 0.000 0.930 278 S HN 0.653 nan 8.310 nan 0.000 0.512 279 Q N -0.973 119.077 119.800 0.417 0.000 2.445 279 Q HA 0.211 4.524 4.340 -0.045 0.000 0.257 279 Q C -0.085 176.078 176.000 0.272 0.000 0.806 279 Q CA -0.043 55.951 55.803 0.318 0.000 0.987 279 Q CB 0.367 29.197 28.738 0.153 0.000 1.248 279 Q HN 0.559 nan 8.270 nan 0.000 0.542 280 N N 0.820 119.666 118.700 0.244 0.000 2.443 280 N HA 0.502 5.215 4.740 -0.045 0.000 0.295 280 N C -1.391 174.252 175.510 0.222 0.000 1.076 280 N CA -0.187 52.912 53.050 0.083 0.000 0.919 280 N CB 1.492 39.829 38.487 -0.250 0.000 1.176 280 N HN -0.022 nan 8.380 nan 0.000 0.487 281 L N 1.051 122.327 121.223 0.088 0.000 2.354 281 L HA 0.834 5.147 4.340 -0.045 0.000 0.269 281 L C -0.300 176.805 176.870 0.392 0.000 1.005 281 L CA -1.119 53.759 54.840 0.063 0.000 0.819 281 L CB 1.854 43.735 42.059 -0.296 0.000 1.311 281 L HN 0.500 nan 8.230 nan 0.000 0.423 282 A N 2.078 125.120 122.820 0.370 0.000 2.320 282 A HA 0.961 5.253 4.320 -0.045 0.000 0.334 282 A C -1.014 176.752 177.584 0.304 0.000 1.147 282 A CA -0.313 51.930 52.037 0.343 0.000 0.820 282 A CB 1.130 20.215 19.000 0.141 0.000 1.218 282 A HN 0.613 nan 8.150 nan 0.000 0.482 283 F N -1.762 118.211 119.950 0.037 0.000 2.817 283 F HA 0.699 5.199 4.527 -0.044 0.000 0.317 283 F C -0.572 175.256 175.800 0.046 0.000 1.168 283 F CA -0.857 57.143 58.000 0.001 0.000 0.911 283 F CB 0.820 39.790 39.000 -0.051 0.000 1.337 283 F HN 0.356 nan 8.300 nan 0.000 0.464 284 T N 1.410 116.034 114.554 0.117 0.000 2.799 284 T HA 0.601 4.923 4.350 -0.045 0.000 0.286 284 T C -0.772 173.968 174.700 0.067 0.000 0.973 284 T CA -0.481 61.634 62.100 0.026 0.000 1.035 284 T CB 1.215 70.117 68.868 0.056 0.000 0.932 284 T HN 0.803 nan 8.240 nan 0.000 0.469 285 S N 1.180 116.859 115.700 -0.036 0.000 2.549 285 S HA 0.403 4.846 4.470 -0.045 0.000 0.280 285 S C -0.368 174.191 174.600 -0.070 0.000 1.109 285 S CA -0.861 57.275 58.200 -0.107 0.000 0.905 285 S CB 1.222 64.127 63.200 -0.492 0.000 1.081 285 S HN 0.774 nan 8.310 nan 0.000 0.477 286 D N 2.504 122.867 120.400 -0.062 0.000 2.358 286 D HA 0.039 4.652 4.640 -0.045 0.000 0.224 286 D C 1.160 177.434 176.300 -0.044 0.000 1.123 286 D CA -0.081 53.900 54.000 -0.032 0.000 0.833 286 D CB -0.074 40.714 40.800 -0.019 0.000 0.946 286 D HN 0.641 nan 8.370 nan 0.000 0.505 287 Q N 0.376 120.109 119.800 -0.112 0.000 2.197 287 Q HA -0.157 4.155 4.340 -0.045 0.000 0.207 287 Q C 1.039 177.041 176.000 0.003 0.000 0.984 287 Q CA 1.664 57.404 55.803 -0.105 0.000 0.869 287 Q CB -0.022 28.543 28.738 -0.287 0.000 0.906 287 Q HN 0.375 nan 8.270 nan 0.000 0.426 288 A N -0.946 121.907 122.820 0.054 0.000 2.545 288 A HA 0.517 4.810 4.320 -0.045 0.000 0.277 288 A C 0.734 178.337 177.584 0.032 0.000 1.301 288 A CA 0.591 52.666 52.037 0.065 0.000 0.935 288 A CB 0.190 19.240 19.000 0.083 0.000 1.093 288 A HN 0.556 nan 8.150 nan 0.000 0.519 289 G N 0.165 108.975 108.800 0.016 0.000 2.936 289 G HA2 -0.208 3.725 3.960 -0.045 0.000 0.237 289 G HA3 -0.208 3.725 3.960 -0.045 0.000 0.237 289 G C 0.136 175.037 174.900 0.001 0.000 1.403 289 G CA -0.235 44.870 45.100 0.008 0.000 1.011 289 G HN 0.595 nan 8.290 nan 0.000 0.568 290 R N 2.086 122.584 120.500 -0.002 0.000 2.640 290 R HA 0.321 4.634 4.340 -0.045 0.000 0.270 290 R C -2.122 174.170 176.300 -0.013 0.000 1.024 290 R CA -0.477 55.617 56.100 -0.010 0.000 1.085 290 R CB 0.077 30.368 30.300 -0.015 0.000 0.963 290 R HN 0.247 nan 8.270 nan 0.000 0.426 291 P HA -0.099 nan 4.420 nan 0.000 0.264 291 P C -0.799 176.481 177.300 -0.033 0.000 1.183 291 P CA 0.671 63.764 63.100 -0.012 0.000 0.763 291 P CB 0.704 32.397 31.700 -0.011 0.000 0.807 292 Q N 0.908 120.697 119.800 -0.018 0.000 2.553 292 Q HA 0.497 4.809 4.340 -0.045 0.000 0.293 292 Q C -1.077 174.867 176.000 -0.093 0.000 1.038 292 Q CA -0.934 54.802 55.803 -0.112 0.000 0.777 292 Q CB 2.000 30.610 28.738 -0.213 0.000 1.487 292 Q HN 0.071 nan 8.270 nan 0.000 0.426 293 V N 1.662 121.428 119.914 -0.247 0.000 2.427 293 V HA 0.439 4.532 4.120 -0.045 0.000 0.286 293 V C -0.942 174.877 176.094 -0.458 0.000 1.034 293 V CA -0.399 61.752 62.300 -0.249 0.000 0.893 293 V CB 0.604 32.311 31.823 -0.194 0.000 0.982 293 V HN 0.564 nan 8.190 nan 0.000 0.452 294 Y N 2.560 122.436 120.300 -0.707 0.000 2.621 294 Y HA 0.660 5.184 4.550 -0.043 0.000 0.334 294 Y C 0.142 175.705 175.900 -0.562 0.000 1.074 294 Y CA -1.146 56.506 58.100 -0.747 0.000 1.149 294 Y CB 1.811 39.603 38.460 -1.114 0.000 1.302 294 Y HN 0.472 nan 8.280 nan 0.000 0.501 295 K N 1.126 121.514 120.400 -0.021 0.000 2.427 295 K HA 0.774 5.067 4.320 -0.045 0.000 0.252 295 K C -2.280 174.481 176.600 0.267 0.000 0.931 295 K CA -0.730 55.663 56.287 0.176 0.000 0.793 295 K CB 2.329 34.867 32.500 0.064 0.000 1.211 295 K HN 0.540 nan 8.250 nan 0.000 0.426 296 V N 3.471 123.554 119.914 0.281 0.000 2.932 296 V HA 0.355 4.448 4.120 -0.045 0.000 0.307 296 V C -1.555 174.543 176.094 0.006 0.000 1.147 296 V CA -0.917 61.468 62.300 0.142 0.000 0.951 296 V CB 2.077 33.982 31.823 0.136 0.000 1.031 296 V HN 0.936 nan 8.190 nan 0.000 0.426 297 N N 5.108 123.796 118.700 -0.021 0.000 2.422 297 N HA 0.246 4.959 4.740 -0.045 0.000 0.264 297 N C 1.270 176.762 175.510 -0.030 0.000 1.063 297 N CA -0.136 52.899 53.050 -0.026 0.000 0.959 297 N CB 1.482 39.955 38.487 -0.024 0.000 1.087 297 N HN 0.838 nan 8.380 nan 0.000 0.483 298 I N 1.333 121.894 120.570 -0.015 0.000 2.454 298 I HA -0.165 3.978 4.170 -0.045 0.000 0.254 298 I C 0.514 176.624 176.117 -0.012 0.000 1.156 298 I CA 1.283 62.566 61.300 -0.029 0.000 1.433 298 I CB -0.246 37.778 38.000 0.040 0.000 1.082 298 I HN 0.375 nan 8.210 nan 0.000 0.432 299 N N 1.458 120.165 118.700 0.012 0.000 2.434 299 N HA 0.337 5.049 4.740 -0.045 0.000 0.196 299 N C 0.108 175.613 175.510 -0.008 0.000 1.183 299 N CA 0.439 53.493 53.050 0.008 0.000 0.849 299 N CB 0.382 38.883 38.487 0.023 0.000 0.992 299 N HN 0.658 nan 8.380 nan 0.000 0.460 300 G N -0.818 107.969 108.800 -0.022 0.000 2.535 300 G HA2 0.384 4.317 3.960 -0.045 0.000 0.662 300 G HA3 0.384 4.317 3.960 -0.045 0.000 0.662 300 G C -0.444 174.444 174.900 -0.020 0.000 1.417 300 G CA -0.720 44.366 45.100 -0.024 0.000 0.866 300 G HN 0.422 nan 8.290 nan 0.000 0.647 301 G N -0.860 107.928 108.800 -0.020 0.000 2.484 301 G HA2 0.617 4.550 3.960 -0.045 0.000 0.685 301 G HA3 0.617 4.550 3.960 -0.045 0.000 0.685 301 G C 0.027 174.924 174.900 -0.005 0.000 1.294 301 G CA 0.766 45.861 45.100 -0.008 0.000 0.879 301 G HN 2.568 nan 8.290 nan 0.000 0.646 302 A N 0.912 123.741 122.820 0.015 0.000 2.269 302 A HA 0.955 5.247 4.320 -0.045 0.000 0.319 302 A C -1.946 175.688 177.584 0.084 0.000 1.110 302 A CA -1.225 50.831 52.037 0.032 0.000 0.847 302 A CB 0.358 19.379 19.000 0.035 0.000 1.161 302 A HN 0.682 nan 8.150 nan 0.000 0.497 303 P HA 0.151 nan 4.420 nan 0.000 0.267 303 P C -0.820 176.645 177.300 0.275 0.000 1.200 303 P CA 0.134 63.404 63.100 0.282 0.000 0.772 303 P CB 0.388 32.310 31.700 0.370 0.000 0.855 304 Q N 2.685 122.630 119.800 0.243 0.000 2.339 304 Q HA 0.236 4.549 4.340 -0.045 0.000 0.268 304 Q C -0.450 175.506 176.000 -0.074 0.000 1.027 304 Q CA -0.843 55.034 55.803 0.124 0.000 0.759 304 Q CB 0.983 29.761 28.738 0.068 0.000 1.244 304 Q HN 0.315 nan 8.270 nan 0.000 0.464 305 R N 4.448 124.740 120.500 -0.346 0.000 2.570 305 R HA 0.075 4.388 4.340 -0.045 0.000 0.277 305 R C 0.728 176.672 176.300 -0.594 0.000 1.039 305 R CA 0.492 55.883 56.100 -1.182 0.000 1.065 305 R CB 0.320 29.807 30.300 -1.354 0.000 0.964 305 R HN 0.867 nan 8.270 nan 0.000 0.428 306 I N -0.633 119.549 120.570 -0.647 0.000 4.403 306 I HA 0.165 4.308 4.170 -0.045 0.000 0.331 306 I C 0.135 176.020 176.117 -0.386 0.000 1.327 306 I CA -0.469 60.656 61.300 -0.292 0.000 1.175 306 I CB 0.779 38.724 38.000 -0.091 0.000 1.165 306 I HN 0.351 nan 8.210 nan 0.000 0.413 307 T N -2.652 111.497 114.554 -0.676 0.000 2.749 307 T HA 0.392 4.714 4.350 -0.045 0.000 0.287 307 T C -0.523 173.704 174.700 -0.789 0.000 0.970 307 T CA -0.448 61.357 62.100 -0.493 0.000 0.980 307 T CB 1.141 69.814 68.868 -0.325 0.000 0.924 307 T HN 0.440 nan 8.240 nan 0.000 0.456 308 W N 0.176 121.426 121.300 -0.082 0.000 2.773 308 W HA 0.328 4.957 4.660 -0.052 0.000 0.297 308 W C 0.613 177.106 176.519 -0.044 0.000 1.050 308 W CA -0.534 56.770 57.345 -0.068 0.000 1.467 308 W CB 0.694 30.117 29.460 -0.061 0.000 0.977 308 W HN 0.460 nan 8.180 nan 0.000 0.573 309 E N 1.107 121.378 120.200 0.118 0.000 2.200 309 E HA 0.494 4.817 4.350 -0.045 0.000 0.283 309 E C 0.435 177.047 176.600 0.019 0.000 1.015 309 E CA 0.182 56.625 56.400 0.072 0.000 0.819 309 E CB 1.057 30.793 29.700 0.060 0.000 1.081 309 E HN 0.121 nan 8.360 nan 0.000 0.397 310 G N 1.742 110.553 108.800 0.020 0.000 2.697 310 G HA2 -0.231 3.702 3.960 -0.045 0.000 0.686 310 G HA3 -0.231 3.702 3.960 -0.045 0.000 0.686 310 G C 0.564 175.457 174.900 -0.011 0.000 1.179 310 G CA -0.076 45.023 45.100 -0.002 0.000 0.765 310 G HN 0.396 nan 8.290 nan 0.000 0.649 311 S N 0.112 115.805 115.700 -0.012 0.000 2.447 311 S HA 0.070 4.513 4.470 -0.045 0.000 0.233 311 S C 0.874 175.456 174.600 -0.030 0.000 1.006 311 S CA 2.369 60.560 58.200 -0.014 0.000 0.957 311 S CB -0.175 63.018 63.200 -0.011 0.000 0.773 311 S HN 1.134 nan 8.310 nan 0.000 0.507 312 Q N -0.324 119.452 119.800 -0.041 0.000 2.386 312 Q HA 0.434 4.747 4.340 -0.045 0.000 0.274 312 Q C -2.237 173.728 176.000 -0.058 0.000 1.011 312 Q CA -0.668 55.105 55.803 -0.050 0.000 0.867 312 Q CB 1.097 29.811 28.738 -0.041 0.000 1.409 312 Q HN 0.372 nan 8.270 nan 0.000 0.395 313 N N 2.109 120.768 118.700 -0.068 0.000 2.324 313 N HA 0.405 5.118 4.740 -0.045 0.000 0.285 313 N C -1.845 173.632 175.510 -0.056 0.000 1.076 313 N CA -0.580 52.430 53.050 -0.068 0.000 0.864 313 N CB 2.006 40.434 38.487 -0.097 0.000 1.632 313 N HN 0.619 nan 8.380 nan 0.000 0.478 314 Q N 0.151 119.931 119.800 -0.033 0.000 2.782 314 Q HA 0.387 4.700 4.340 -0.045 0.000 0.308 314 Q C -1.561 174.446 176.000 0.012 0.000 0.883 314 Q CA -0.759 55.038 55.803 -0.010 0.000 0.755 314 Q CB 1.098 29.839 28.738 0.004 0.000 1.454 314 Q HN 0.371 nan 8.270 nan 0.000 0.452 315 D N -0.008 120.415 120.400 0.039 0.000 2.803 315 D HA -0.157 4.455 4.640 -0.045 0.000 0.233 315 D C -0.734 175.598 176.300 0.053 0.000 1.182 315 D CA 1.327 55.366 54.000 0.065 0.000 0.726 315 D CB -0.775 40.077 40.800 0.087 0.000 0.987 315 D HN 0.736 nan 8.370 nan 0.000 0.412 316 A N 1.265 124.104 122.820 0.032 0.000 2.351 316 A HA 0.453 4.745 4.320 -0.045 0.000 0.257 316 A C 0.285 177.877 177.584 0.013 0.000 1.087 316 A CA -0.193 51.849 52.037 0.009 0.000 0.798 316 A CB 1.048 20.032 19.000 -0.027 0.000 1.033 316 A HN 0.258 nan 8.150 nan 0.000 0.488 317 D N 0.916 121.311 120.400 -0.008 0.000 2.602 317 D HA 0.405 5.018 4.640 -0.045 0.000 0.245 317 D C -1.160 175.066 176.300 -0.123 0.000 1.325 317 D CA -0.176 53.813 54.000 -0.019 0.000 0.952 317 D CB 1.553 42.383 40.800 0.050 0.000 1.317 317 D HN 0.202 nan 8.370 nan 0.000 0.577 318 V N 3.334 123.112 119.914 -0.227 0.000 2.530 318 V HA 0.288 4.381 4.120 -0.045 0.000 0.282 318 V C 1.017 176.878 176.094 -0.388 0.000 1.048 318 V CA -0.630 61.430 62.300 -0.400 0.000 0.997 318 V CB 1.074 32.493 31.823 -0.673 0.000 0.987 318 V HN 0.712 nan 8.190 nan 0.000 0.477 319 S N 3.541 118.871 115.700 -0.616 0.000 2.569 319 S HA -0.006 4.437 4.470 -0.045 0.000 0.274 319 S C 1.530 175.913 174.600 -0.363 0.000 1.353 319 S CA 0.087 57.882 58.200 -0.675 0.000 1.023 319 S CB 0.687 63.067 63.200 -1.366 0.000 0.876 319 S HN 1.105 nan 8.310 nan 0.000 0.540 320 S N 0.405 115.950 115.700 -0.258 0.000 2.419 320 S HA -0.178 4.264 4.470 -0.045 0.000 0.233 320 S C 0.970 175.522 174.600 -0.080 0.000 1.016 320 S CA 1.039 59.160 58.200 -0.133 0.000 0.974 320 S CB -0.826 62.310 63.200 -0.107 0.000 0.786 320 S HN 0.938 nan 8.310 nan 0.000 0.492 321 D N -0.006 120.332 120.400 -0.104 0.000 2.349 321 D HA 0.290 4.903 4.640 -0.045 0.000 0.214 321 D C 1.390 177.674 176.300 -0.026 0.000 1.063 321 D CA 0.417 54.397 54.000 -0.033 0.000 0.847 321 D CB -0.711 40.090 40.800 0.002 0.000 0.933 321 D HN 0.498 nan 8.370 nan 0.000 0.513 322 G N 0.907 109.651 108.800 -0.094 0.000 2.175 322 G HA2 -0.433 3.500 3.960 -0.045 0.000 0.265 322 G HA3 -0.433 3.500 3.960 -0.045 0.000 0.265 322 G C 1.082 175.982 174.900 -0.000 0.000 0.979 322 G CA 0.762 45.842 45.100 -0.033 0.000 0.663 322 G HN 0.467 nan 8.290 nan 0.000 0.533 323 K N -1.094 119.287 120.400 -0.032 0.000 2.296 323 K HA 0.321 4.614 4.320 -0.045 0.000 0.200 323 K C 0.888 177.599 176.600 0.185 0.000 1.048 323 K CA 1.280 57.626 56.287 0.098 0.000 0.966 323 K CB 0.060 32.666 32.500 0.176 0.000 0.754 323 K HN 0.815 nan 8.250 nan 0.000 0.466 329 S N 2.933 118.609 115.700 -0.041 0.000 2.473 329 S HA 0.811 5.253 4.470 -0.045 0.000 0.307 329 S C -0.407 174.157 174.600 -0.061 0.000 1.094 329 S CA -0.272 57.903 58.200 -0.041 0.000 1.070 329 S CB 1.636 64.823 63.200 -0.022 0.000 1.019 329 S HN 0.760 nan 8.310 nan 0.000 0.480 330 S N 4.739 120.401 115.700 -0.063 0.000 2.478 330 S HA 0.616 5.059 4.470 -0.045 0.000 0.312 330 S C -0.735 173.834 174.600 -0.051 0.000 1.094 330 S CA -0.847 57.304 58.200 -0.080 0.000 1.081 330 S CB 0.957 64.108 63.200 -0.083 0.000 1.007 330 S HN 0.776 nan 8.310 nan 0.000 0.475 331 N N 0.602 119.274 118.700 -0.047 0.000 2.504 331 N HA 0.314 5.027 4.740 -0.045 0.000 0.268 331 N C 0.165 175.667 175.510 -0.013 0.000 1.184 331 N CA 0.238 53.276 53.050 -0.020 0.000 0.875 331 N CB 1.802 40.287 38.487 -0.003 0.000 1.630 331 N HN 0.858 nan 8.380 nan 0.000 0.486 332 G N 1.091 109.889 108.800 -0.003 0.000 2.296 332 G HA2 -0.201 3.732 3.960 -0.045 0.000 0.282 332 G HA3 -0.201 3.732 3.960 -0.045 0.000 0.282 332 G C 0.966 175.868 174.900 0.002 0.000 1.014 332 G CA 1.305 46.409 45.100 0.006 0.000 0.812 332 G HN 1.626 nan 8.290 nan 0.000 0.508 333 G N -2.362 106.429 108.800 -0.015 0.000 2.148 333 G HA2 -0.189 3.744 3.960 -0.045 0.000 0.254 333 G HA3 -0.189 3.744 3.960 -0.045 0.000 0.254 333 G C 0.168 175.041 174.900 -0.046 0.000 0.981 333 G CA 1.051 46.139 45.100 -0.020 0.000 0.670 333 G HN 1.241 nan 8.290 nan 0.000 0.528 334 Q N -0.183 119.567 119.800 -0.083 0.000 2.312 334 Q HA 0.547 4.860 4.340 -0.045 0.000 0.263 334 Q C -0.270 175.511 176.000 -0.364 0.000 0.995 334 Q CA -0.516 55.161 55.803 -0.210 0.000 0.853 334 Q CB 1.876 30.563 28.738 -0.085 0.000 1.300 334 Q HN 0.588 nan 8.270 nan 0.000 0.448 335 Q N 3.267 122.717 119.800 -0.583 0.000 2.381 335 Q HA 0.340 4.653 4.340 -0.045 0.000 0.263 335 Q C -1.198 174.451 176.000 -0.585 0.000 1.030 335 Q CA -0.243 55.295 55.803 -0.442 0.000 0.772 335 Q CB 0.724 29.277 28.738 -0.308 0.000 1.232 335 Q HN 0.583 nan 8.270 nan 0.000 0.476 336 H N 2.348 121.366 119.070 -0.087 0.000 2.941 336 H HA 0.422 4.951 4.556 -0.046 0.000 0.344 336 H C -0.402 174.828 175.328 -0.164 0.000 1.235 336 H CA -0.837 55.133 56.048 -0.130 0.000 1.149 336 H CB 1.204 30.905 29.762 -0.101 0.000 1.885 336 H HN 0.534 nan 8.280 nan 0.000 0.558 337 I N 1.226 121.729 120.570 -0.112 0.000 2.441 337 I HA 0.387 4.530 4.170 -0.045 0.000 0.287 337 I C 0.751 176.823 176.117 -0.075 0.000 1.049 337 I CA -0.249 60.954 61.300 -0.161 0.000 1.381 337 I CB 0.191 37.986 38.000 -0.342 0.000 1.409 337 I HN 0.539 nan 8.210 nan 0.000 0.523 338 A N 6.958 129.758 122.820 -0.033 0.000 2.423 338 A HA 0.746 5.039 4.320 -0.045 0.000 0.304 338 A C -0.487 177.100 177.584 0.004 0.000 1.104 338 A CA -0.773 51.255 52.037 -0.015 0.000 0.757 338 A CB 1.875 20.873 19.000 -0.003 0.000 1.313 338 A HN 0.667 nan 8.150 nan 0.000 0.423 339 K N 0.888 121.287 120.400 -0.003 0.000 2.345 339 K HA 0.528 4.821 4.320 -0.045 0.000 0.255 339 K C -1.037 175.582 176.600 0.031 0.000 0.934 339 K CA -0.313 55.986 56.287 0.021 0.000 0.801 339 K CB 1.475 33.913 32.500 -0.102 0.000 1.137 339 K HN 0.779 nan 8.250 nan 0.000 0.424 340 Q N 3.466 123.324 119.800 0.096 0.000 2.321 340 Q HA 0.134 4.446 4.340 -0.045 0.000 0.270 340 Q C -1.394 174.691 176.000 0.142 0.000 1.032 340 Q CA -0.802 55.051 55.803 0.084 0.000 0.784 340 Q CB 1.595 30.371 28.738 0.063 0.000 1.264 340 Q HN 0.672 nan 8.270 nan 0.000 0.448 341 D N 4.429 124.895 120.400 0.110 0.000 2.371 341 D HA 0.044 4.657 4.640 -0.045 0.000 0.256 341 D C 0.694 177.074 176.300 0.133 0.000 1.193 341 D CA 0.126 54.210 54.000 0.139 0.000 0.881 341 D CB 1.041 41.892 40.800 0.084 0.000 1.143 341 D HN 0.747 nan 8.370 nan 0.000 0.473 342 L N 3.270 124.587 121.223 0.157 0.000 2.551 342 L HA -0.049 4.264 4.340 -0.045 0.000 0.228 342 L C 2.030 178.978 176.870 0.131 0.000 1.153 342 L CA 0.468 55.399 54.840 0.152 0.000 0.851 342 L CB -0.087 42.085 42.059 0.187 0.000 0.959 342 L HN 0.439 nan 8.230 nan 0.000 0.451 343 A N -0.266 122.620 122.820 0.110 0.000 1.944 343 A HA -0.021 4.272 4.320 -0.045 0.000 0.209 343 A C 2.120 179.745 177.584 0.068 0.000 1.328 343 A CA 1.097 53.185 52.037 0.084 0.000 0.693 343 A CB -0.424 18.621 19.000 0.075 0.000 0.994 343 A HN 0.330 nan 8.150 nan 0.000 0.485 344 T N -3.276 111.316 114.554 0.064 0.000 3.086 344 T HA 0.408 4.731 4.350 -0.045 0.000 0.250 344 T C 1.368 176.099 174.700 0.051 0.000 1.074 344 T CA 0.996 63.124 62.100 0.048 0.000 0.988 344 T CB 0.280 69.169 68.868 0.036 0.000 0.988 344 T HN 1.626 nan 8.240 nan 0.000 0.530 345 G N 1.287 110.129 108.800 0.070 0.000 2.175 345 G HA2 -0.158 3.774 3.960 -0.045 0.000 0.265 345 G HA3 -0.158 3.774 3.960 -0.045 0.000 0.265 345 G C 0.476 175.414 174.900 0.063 0.000 0.979 345 G CA -0.172 44.976 45.100 0.080 0.000 0.663 345 G HN 1.027 nan 8.290 nan 0.000 0.533 346 G N -0.915 107.913 108.800 0.046 0.000 2.441 346 G HA2 0.555 4.488 3.960 -0.045 0.000 0.243 346 G HA3 0.555 4.488 3.960 -0.045 0.000 0.243 346 G C -0.107 174.809 174.900 0.026 0.000 1.281 346 G CA 0.367 45.484 45.100 0.030 0.000 0.854 346 G HN 0.973 nan 8.290 nan 0.000 0.560 347 V N 2.193 122.119 119.914 0.019 0.000 2.555 347 V HA 0.481 4.574 4.120 -0.045 0.000 0.302 347 V C -0.031 176.061 176.094 -0.004 0.000 1.038 347 V CA -0.680 61.627 62.300 0.012 0.000 0.887 347 V CB 1.666 33.500 31.823 0.018 0.000 0.991 347 V HN 0.850 nan 8.190 nan 0.000 0.434 348 Q N 3.187 122.976 119.800 -0.018 0.000 2.310 348 Q HA 0.552 4.865 4.340 -0.045 0.000 0.270 348 Q C -1.539 174.443 176.000 -0.031 0.000 1.025 348 Q CA -0.543 55.242 55.803 -0.030 0.000 0.772 348 Q CB 2.192 30.897 28.738 -0.055 0.000 1.253 348 Q HN 0.589 nan 8.270 nan 0.000 0.450 349 V N 6.489 126.390 119.914 -0.023 0.000 2.479 349 V HA 0.009 4.102 4.120 -0.045 0.000 0.281 349 V C 1.068 177.128 176.094 -0.058 0.000 1.031 349 V CA 0.452 62.738 62.300 -0.024 0.000 1.038 349 V CB 0.635 32.456 31.823 -0.002 0.000 0.981 349 V HN 0.903 nan 8.190 nan 0.000 0.478 350 L N 3.584 124.763 121.223 -0.073 0.000 2.189 350 L HA 0.109 4.422 4.340 -0.045 0.000 0.199 350 L C 1.474 178.273 176.870 -0.118 0.000 1.074 350 L CA 0.588 55.380 54.840 -0.081 0.000 0.783 350 L CB -0.143 41.878 42.059 -0.063 0.000 0.955 350 L HN 0.777 nan 8.230 nan 0.000 0.460 351 S N -0.924 114.665 115.700 -0.186 0.000 2.693 351 S HA 0.340 4.783 4.470 -0.045 0.000 0.276 351 S C 0.513 174.844 174.600 -0.449 0.000 1.192 351 S CA 0.003 58.068 58.200 -0.224 0.000 0.994 351 S CB 1.668 64.657 63.200 -0.352 0.000 1.012 351 S HN 0.247 nan 8.310 nan 0.000 0.550 352 S N -1.534 113.942 115.700 -0.374 0.000 2.911 352 S HA 0.215 4.658 4.470 -0.045 0.000 0.261 352 S C 0.496 175.045 174.600 -0.085 0.000 1.021 352 S CA -0.063 57.803 58.200 -0.558 0.000 1.222 352 S CB -0.855 62.186 63.200 -0.265 0.000 1.171 352 S HN 0.983 nan 8.310 nan 0.000 0.669 353 T N 0.290 114.915 114.554 0.118 0.000 2.754 353 T HA 0.572 4.895 4.350 -0.045 0.000 0.286 353 T C -0.392 174.561 174.700 0.421 0.000 0.997 353 T CA -0.492 61.770 62.100 0.268 0.000 0.982 353 T CB 0.164 69.209 68.868 0.295 0.000 1.027 353 T HN 0.160 nan 8.240 nan 0.000 0.529 354 F N 2.377 122.423 119.950 0.160 0.000 2.421 354 F HA 0.419 4.919 4.527 -0.046 0.000 0.358 354 F C 0.626 176.468 175.800 0.070 0.000 1.115 354 F CA -1.627 56.434 58.000 0.102 0.000 1.160 354 F CB -0.815 38.218 39.000 0.055 0.000 1.123 354 F HN 0.578 nan 8.300 nan 0.000 0.508 355 L N 5.324 126.266 121.223 -0.468 0.000 3.664 355 L HA -0.265 4.048 4.340 -0.045 0.000 0.560 355 L C -0.767 176.018 176.870 -0.143 0.000 1.285 355 L CA -0.002 54.576 54.840 -0.437 0.000 0.864 355 L CB -1.566 40.115 42.059 -0.630 0.000 1.512 355 L HN 0.529 nan 8.230 nan 0.000 0.853 356 D N 2.377 122.751 120.400 -0.044 0.000 2.424 356 D HA 0.424 5.037 4.640 -0.045 0.000 0.244 356 D C 0.562 176.880 176.300 0.030 0.000 1.134 356 D CA 0.426 54.473 54.000 0.078 0.000 0.881 356 D CB 1.110 41.882 40.800 -0.047 0.000 1.191 356 D HN 0.430 nan 8.370 nan 0.000 0.445 357 E N -0.887 119.386 120.200 0.121 0.000 2.429 357 E HA 0.305 4.628 4.350 -0.045 0.000 0.276 357 E C -0.707 175.980 176.600 0.144 0.000 0.953 357 E CA -1.021 55.425 56.400 0.077 0.000 0.787 357 E CB 1.698 31.405 29.700 0.013 0.000 1.307 357 E HN 0.432 nan 8.360 nan 0.000 0.458 358 T N -0.362 114.276 114.554 0.140 0.000 3.044 358 T HA -0.135 4.188 4.350 -0.045 0.000 0.450 358 T C -2.371 172.465 174.700 0.226 0.000 0.774 358 T CA -0.261 61.955 62.100 0.194 0.000 2.290 358 T CB -1.655 67.366 68.868 0.256 0.000 1.648 358 T HN 0.200 nan 8.240 nan 0.000 0.569 359 P HA 0.532 nan 4.420 nan 0.000 0.278 359 P C -0.423 177.022 177.300 0.242 0.000 1.238 359 P CA -0.350 62.895 63.100 0.243 0.000 0.794 359 P CB 1.758 33.549 31.700 0.152 0.000 0.955 360 S N 2.732 118.613 115.700 0.302 0.000 2.614 360 S HA 0.445 4.888 4.470 -0.045 0.000 0.288 360 S C -0.608 174.203 174.600 0.350 0.000 1.137 360 S CA -0.748 57.640 58.200 0.313 0.000 0.992 360 S CB 0.199 63.620 63.200 0.368 0.000 1.026 360 S HN 0.256 nan 8.310 nan 0.000 0.486 361 L N 4.082 125.414 121.223 0.183 0.000 2.380 361 L HA 0.521 4.833 4.340 -0.045 0.000 0.273 361 L C 1.016 177.711 176.870 -0.292 0.000 1.138 361 L CA -0.478 54.363 54.840 0.001 0.000 0.832 361 L CB 0.884 42.905 42.059 -0.063 0.000 1.124 361 L HN 0.833 nan 8.230 nan 0.000 0.454 362 A N 6.026 128.293 122.820 -0.921 0.000 2.466 362 A HA 0.229 4.522 4.320 -0.045 0.000 0.238 362 A C -1.302 175.698 177.584 -0.973 0.000 1.074 362 A CA -0.923 49.935 52.037 -1.964 0.000 0.774 362 A CB -0.257 17.428 19.000 -2.193 0.000 1.015 362 A HN 0.685 nan 8.150 nan 0.000 0.498 363 P HA -0.172 nan 4.420 nan 0.000 0.223 363 P C 0.521 177.421 177.300 -0.667 0.000 1.144 363 P CA 1.633 64.210 63.100 -0.873 0.000 0.783 363 P CB -0.278 30.608 31.700 -1.358 0.000 0.771 364 N N -1.654 116.756 118.700 -0.484 0.000 2.270 364 N HA 0.125 4.838 4.740 -0.045 0.000 0.198 364 N C 1.171 176.620 175.510 -0.101 0.000 1.117 364 N CA 0.332 53.315 53.050 -0.112 0.000 0.845 364 N CB -0.358 38.135 38.487 0.010 0.000 0.980 364 N HN -0.022 nan 8.380 nan 0.000 0.486 365 G N 1.263 109.939 108.800 -0.206 0.000 2.187 365 G HA2 -0.374 3.559 3.960 -0.045 0.000 0.261 365 G HA3 -0.374 3.559 3.960 -0.045 0.000 0.261 365 G C 0.334 175.277 174.900 0.071 0.000 1.000 365 G CA 1.138 46.232 45.100 -0.010 0.000 0.718 365 G HN 0.684 nan 8.290 nan 0.000 0.519 369 I N 5.664 126.602 120.570 0.614 0.000 2.493 369 I HA 0.885 5.028 4.170 -0.045 0.000 0.298 369 I C -0.961 175.359 176.117 0.339 0.000 0.998 369 I CA -0.319 61.191 61.300 0.350 0.000 1.137 369 I CB 1.496 39.561 38.000 0.109 0.000 1.310 369 I HN 0.835 nan 8.210 nan 0.000 0.445 370 Y N 3.574 123.934 120.300 0.101 0.000 2.725 370 Y HA 0.716 5.240 4.550 -0.044 0.000 0.333 370 Y C -1.160 174.747 175.900 0.012 0.000 1.242 370 Y CA -0.962 57.181 58.100 0.071 0.000 1.059 370 Y CB 0.578 39.087 38.460 0.081 0.000 1.306 370 Y HN 0.530 nan 8.280 nan 0.000 0.454 371 S N 0.864 116.597 115.700 0.055 0.000 2.648 371 S HA 0.930 5.373 4.470 -0.045 0.000 0.305 371 S C -0.751 173.895 174.600 0.076 0.000 1.094 371 S CA 0.010 58.158 58.200 -0.086 0.000 0.983 371 S CB 1.550 64.686 63.200 -0.107 0.000 1.101 371 S HN 1.484 nan 8.310 nan 0.000 0.514 372 S N 0.303 116.004 115.700 0.002 0.000 2.651 372 S HA 0.720 5.163 4.470 -0.045 0.000 0.279 372 S C -0.508 174.112 174.600 0.032 0.000 1.148 372 S CA -0.755 57.495 58.200 0.083 0.000 0.837 372 S CB 1.158 64.463 63.200 0.174 0.000 1.138 372 S HN 1.101 nan 8.310 nan 0.000 0.478 373 S N 0.095 115.834 115.700 0.065 0.000 2.537 373 S HA 0.419 4.862 4.470 -0.045 0.000 0.275 373 S C -0.583 174.126 174.600 0.182 0.000 1.272 373 S CA -0.349 57.910 58.200 0.099 0.000 1.050 373 S CB 0.419 63.659 63.200 0.066 0.000 0.961 373 S HN 0.743 nan 8.310 nan 0.000 0.496 374 Q N 3.593 123.453 119.800 0.100 0.000 2.891 374 Q HA 0.486 4.798 4.340 -0.045 0.000 0.242 374 Q C 0.113 176.142 176.000 0.049 0.000 0.959 374 Q CA 0.050 55.894 55.803 0.069 0.000 0.707 374 Q CB 0.331 29.078 28.738 0.016 0.000 1.283 374 Q HN 1.257 nan 8.270 nan 0.000 0.480 378 S N -1.871 113.801 115.700 -0.047 0.000 2.567 378 S HA 0.816 5.259 4.470 -0.045 0.000 0.270 378 S C -0.834 173.711 174.600 -0.092 0.000 1.152 378 S CA 0.020 58.183 58.200 -0.061 0.000 0.835 378 S CB 1.267 64.415 63.200 -0.087 0.000 1.115 378 S HN 2.272 nan 8.310 nan 0.000 0.459 379 V N -0.591 119.259 119.914 -0.106 0.000 3.141 379 V HA 0.770 4.863 4.120 -0.045 0.000 0.312 379 V C -0.830 175.139 176.094 -0.208 0.000 1.157 379 V CA -1.276 60.932 62.300 -0.153 0.000 1.041 379 V CB 1.355 33.099 31.823 -0.132 0.000 1.071 379 V HN 1.009 nan 8.190 nan 0.000 0.441 380 L N 2.069 123.131 121.223 -0.268 0.000 2.360 380 L HA 0.649 4.962 4.340 -0.045 0.000 0.271 380 L C -0.147 176.499 176.870 -0.373 0.000 1.057 380 L CA -0.478 54.161 54.840 -0.334 0.000 0.803 380 L CB 1.446 43.285 42.059 -0.366 0.000 1.207 380 L HN 0.807 nan 8.230 nan 0.000 0.445 381 N N 2.338 120.712 118.700 -0.544 0.000 2.455 381 N HA 0.615 5.327 4.740 -0.045 0.000 0.278 381 N C -1.427 173.852 175.510 -0.385 0.000 1.291 381 N CA -0.637 52.090 53.050 -0.539 0.000 0.780 381 N CB 2.941 40.901 38.487 -0.879 0.000 1.520 381 N HN 0.328 nan 8.380 nan 0.000 0.486 382 L N 1.110 122.279 121.223 -0.090 0.000 2.362 382 L HA 0.668 4.981 4.340 -0.045 0.000 0.271 382 L C -0.752 176.273 176.870 0.258 0.000 1.002 382 L CA -0.971 53.975 54.840 0.176 0.000 0.818 382 L CB 2.287 44.518 42.059 0.286 0.000 1.298 382 L HN 0.208 nan 8.230 nan 0.000 0.420 383 V N 2.049 122.183 119.914 0.365 0.000 2.711 383 V HA 0.398 4.491 4.120 -0.045 0.000 0.304 383 V C -0.143 176.111 176.094 0.266 0.000 1.097 383 V CA -0.419 62.049 62.300 0.280 0.000 0.906 383 V CB 2.487 34.462 31.823 0.253 0.000 1.015 383 V HN 0.899 nan 8.190 nan 0.000 0.427 384 S N 3.354 119.208 115.700 0.258 0.000 2.572 384 S HA 0.114 4.557 4.470 -0.045 0.000 0.279 384 S C 1.340 176.003 174.600 0.105 0.000 1.341 384 S CA 0.308 58.630 58.200 0.205 0.000 1.043 384 S CB 1.122 64.461 63.200 0.231 0.000 0.887 384 S HN 1.373 nan 8.310 nan 0.000 0.516 385 T N -2.103 112.480 114.554 0.047 0.000 3.098 385 T HA -0.079 4.244 4.350 -0.045 0.000 0.266 385 T C 0.734 175.371 174.700 -0.104 0.000 1.145 385 T CA 0.937 63.007 62.100 -0.050 0.000 1.092 385 T CB -0.707 68.091 68.868 -0.115 0.000 0.908 385 T HN 0.802 nan 8.240 nan 0.000 0.526 386 D N 0.337 120.714 120.400 -0.039 0.000 2.339 386 D HA 0.265 4.878 4.640 -0.045 0.000 0.217 386 D C 1.704 177.994 176.300 -0.017 0.000 1.050 386 D CA 0.410 54.381 54.000 -0.047 0.000 0.856 386 D CB -0.736 40.051 40.800 -0.022 0.000 0.922 386 D HN 0.479 nan 8.370 nan 0.000 0.518 387 G N 0.837 109.641 108.800 0.008 0.000 2.184 387 G HA2 -0.422 3.511 3.960 -0.045 0.000 0.264 387 G HA3 -0.422 3.511 3.960 -0.045 0.000 0.264 387 G C 1.291 176.217 174.900 0.043 0.000 0.975 387 G CA 0.405 45.513 45.100 0.013 0.000 0.642 387 G HN 0.422 nan 8.290 nan 0.000 0.536 388 R N -1.215 119.335 120.500 0.083 0.000 2.115 388 R HA 0.236 4.549 4.340 -0.045 0.000 0.226 388 R C 0.848 177.274 176.300 0.209 0.000 1.100 388 R CA 0.973 57.145 56.100 0.121 0.000 0.980 388 R CB 0.163 30.535 30.300 0.120 0.000 0.875 388 R HN 0.461 nan 8.270 nan 0.000 0.445 389 F N 1.238 121.233 119.950 0.075 0.000 2.520 389 F HA 0.377 4.874 4.527 -0.051 0.000 0.322 389 F C -1.031 174.834 175.800 0.108 0.000 1.103 389 F CA -0.901 57.156 58.000 0.094 0.000 0.926 389 F CB 1.469 40.542 39.000 0.123 0.000 1.154 389 F HN -0.356 nan 8.300 nan 0.000 0.453 390 K N 4.933 124.817 120.400 -0.860 0.000 2.468 390 K HA 0.893 5.186 4.320 -0.045 0.000 0.252 390 K C -1.608 174.536 176.600 -0.759 0.000 0.932 390 K CA -1.065 54.907 56.287 -0.526 0.000 0.794 390 K CB 2.242 34.603 32.500 -0.233 0.000 1.241 390 K HN 0.676 nan 8.250 nan 0.000 0.428 391 A N 2.025 124.623 122.820 -0.371 0.000 2.605 391 A HA 0.645 4.937 4.320 -0.045 0.000 0.294 391 A C -1.537 175.982 177.584 -0.107 0.000 1.062 391 A CA -0.896 51.006 52.037 -0.226 0.000 0.682 391 A CB 1.309 20.265 19.000 -0.074 0.000 1.278 391 A HN 0.576 nan 8.150 nan 0.000 0.410 392 R N 0.060 120.506 120.500 -0.090 0.000 2.490 392 R HA 0.635 4.948 4.340 -0.045 0.000 0.278 392 R C -0.250 175.986 176.300 -0.106 0.000 1.069 392 R CA -0.349 55.682 56.100 -0.114 0.000 1.080 392 R CB 0.229 30.471 30.300 -0.097 0.000 1.030 392 R HN 0.606 nan 8.270 nan 0.000 0.491 393 L N 3.599 124.723 121.223 -0.166 0.000 2.468 393 L HA 0.383 4.696 4.340 -0.045 0.000 0.254 393 L C -1.816 174.931 176.870 -0.205 0.000 1.171 393 L CA -1.694 53.031 54.840 -0.193 0.000 0.809 393 L CB 0.168 42.056 42.059 -0.285 0.000 1.155 393 L HN 0.547 nan 8.230 nan 0.000 0.473 394 P HA 0.103 nan 4.420 nan 0.000 0.263 394 P C -0.984 176.167 177.300 -0.247 0.000 1.195 394 P CA -0.090 62.851 63.100 -0.264 0.000 0.762 394 P CB 0.449 31.867 31.700 -0.471 0.000 0.799 395 A N 3.237 125.950 122.820 -0.178 0.000 2.483 395 A HA 0.381 4.674 4.320 -0.045 0.000 0.238 395 A C 0.671 178.157 177.584 -0.164 0.000 1.070 395 A CA 0.647 52.589 52.037 -0.159 0.000 0.770 395 A CB -0.132 18.801 19.000 -0.112 0.000 1.008 395 A HN 0.497 nan 8.150 nan 0.000 0.497 396 T N -0.898 113.565 114.554 -0.152 0.000 2.858 396 T HA 0.426 4.748 4.350 -0.045 0.000 0.285 396 T C -0.127 174.519 174.700 -0.089 0.000 1.052 396 T CA 0.094 62.120 62.100 -0.125 0.000 1.009 396 T CB 0.891 69.680 68.868 -0.130 0.000 1.241 396 T HN 0.722 nan 8.240 nan 0.000 0.542 397 D N 0.303 120.662 120.400 -0.068 0.000 2.826 397 D HA 0.393 5.006 4.640 -0.045 0.000 0.247 397 D C 0.493 176.757 176.300 -0.059 0.000 1.238 397 D CA -0.188 53.778 54.000 -0.057 0.000 0.894 397 D CB -0.739 40.034 40.800 -0.044 0.000 1.100 397 D HN 0.773 nan 8.370 nan 0.000 0.453 398 G N -0.760 107.999 108.800 -0.068 0.000 2.342 398 G HA2 0.250 4.183 3.960 -0.045 0.000 0.297 398 G HA3 0.250 4.183 3.960 -0.045 0.000 0.297 398 G C -1.612 173.242 174.900 -0.076 0.000 1.313 398 G CA -0.956 44.101 45.100 -0.073 0.000 0.830 398 G HN 0.022 nan 8.290 nan 0.000 0.506 399 Q N -0.146 119.608 119.800 -0.076 0.000 2.261 399 Q HA 0.567 4.880 4.340 -0.045 0.000 0.252 399 Q C -0.064 175.896 176.000 -0.067 0.000 0.915 399 Q CA -0.436 55.323 55.803 -0.073 0.000 0.915 399 Q CB 1.774 30.475 28.738 -0.063 0.000 1.204 399 Q HN 0.454 nan 8.270 nan 0.000 0.421 400 V N 2.633 122.491 119.914 -0.092 0.000 2.459 400 V HA 0.552 4.645 4.120 -0.045 0.000 0.295 400 V C 0.027 176.048 176.094 -0.123 0.000 1.029 400 V CA -0.673 61.576 62.300 -0.086 0.000 0.874 400 V CB 1.658 33.376 31.823 -0.175 0.000 0.985 400 V HN 0.622 nan 8.190 nan 0.000 0.438 401 K N 2.471 122.811 120.400 -0.099 0.000 2.439 401 K HA 0.695 4.988 4.320 -0.045 0.000 0.260 401 K C -0.743 175.799 176.600 -0.097 0.000 1.032 401 K CA -1.134 54.973 56.287 -0.300 0.000 0.882 401 K CB 1.897 33.960 32.500 -0.729 0.000 1.420 401 K HN 0.401 nan 8.250 nan 0.000 0.455 402 F N 0.005 120.002 119.950 0.078 0.000 3.027 402 F HA -0.181 4.317 4.527 -0.047 0.000 0.276 402 F C -1.898 173.975 175.800 0.122 0.000 0.967 402 F CA -0.554 57.501 58.000 0.091 0.000 0.929 402 F CB -1.542 37.496 39.000 0.064 0.000 0.873 402 F HN 0.283 nan 8.300 nan 0.000 0.787 403 P HA 0.418 nan 4.420 nan 0.000 0.272 403 P C -0.472 176.997 177.300 0.281 0.000 1.223 403 P CA 0.127 63.370 63.100 0.238 0.000 0.784 403 P CB 1.755 33.519 31.700 0.108 0.000 0.923 404 A N 3.235 126.248 122.820 0.322 0.000 2.402 404 A HA 0.383 4.676 4.320 -0.045 0.000 0.291 404 A C -1.231 176.696 177.584 0.573 0.000 1.051 404 A CA -0.627 51.667 52.037 0.428 0.000 0.716 404 A CB 0.841 20.081 19.000 0.399 0.000 1.223 404 A HN 0.521 nan 8.150 nan 0.000 0.425 405 W N 3.911 125.382 121.300 0.285 0.000 2.287 405 W HA 0.410 5.051 4.660 -0.032 0.000 0.313 405 W C 0.749 177.097 176.519 -0.285 0.000 1.267 405 W CA 0.109 57.496 57.345 0.070 0.000 1.201 405 W CB 1.686 31.139 29.460 -0.011 0.000 1.196 405 W HN 0.899 nan 8.180 nan 0.000 0.536 406 S N 7.054 122.418 115.700 -0.560 0.000 2.596 406 S HA 0.382 4.825 4.470 -0.045 0.000 0.260 406 S C -2.042 172.221 174.600 -0.561 0.000 1.336 406 S CA -0.952 56.327 58.200 -1.535 0.000 0.993 406 S CB 1.262 63.283 63.200 -1.964 0.000 0.923 406 S HN 0.371 nan 8.310 nan 0.000 0.567 407 P HA 0.224 nan 4.420 nan 0.000 0.289 407 P C -0.584 176.532 177.300 -0.308 0.000 1.299 407 P CA -0.678 62.222 63.100 -0.333 0.000 0.766 407 P CB 0.156 31.756 31.700 -0.166 0.000 1.226 408 Y N -0.931 119.292 120.300 -0.129 0.000 2.578 408 Y HA 0.094 4.614 4.550 -0.050 0.000 0.339 408 Y C 1.186 177.044 175.900 -0.070 0.000 1.231 408 Y CA 0.261 58.302 58.100 -0.100 0.000 1.461 408 Y CB -0.125 38.290 38.460 -0.074 0.000 1.323 408 Y HN 0.056 nan 8.280 nan 0.000 0.590 409 L N 0.000 121.302 121.223 0.131 0.000 2.949 409 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 409 L CA 0.000 54.900 54.840 0.100 0.000 0.813 409 L CB 0.000 42.106 42.059 0.079 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502