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 1iud_1_A DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWDPQD PRVRGLYXXX KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD AQTRITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.008 0.000 1.382 4 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 4 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 5 G N 1.803 110.601 108.800 -0.004 0.000 2.198 5 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.260 5 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.260 5 G C -0.045 174.848 174.900 -0.012 0.000 1.025 5 G CA 1.318 46.411 45.100 -0.011 0.000 0.769 5 G HN 0.341 nan 8.290 nan 0.000 0.507 6 K N -0.310 120.089 120.400 -0.002 0.000 2.616 6 K HA 0.495 4.810 4.320 -0.008 0.000 0.255 6 K C -0.369 176.228 176.600 -0.005 0.000 0.995 6 K CA -0.937 55.346 56.287 -0.006 0.000 0.860 6 K CB 0.799 33.293 32.500 -0.011 0.000 1.264 6 K HN 0.114 nan 8.250 nan 0.000 0.451 7 L N 3.717 124.931 121.223 -0.015 0.000 2.305 7 L HA 0.442 4.777 4.340 -0.008 0.000 0.281 7 L C -0.356 176.494 176.870 -0.034 0.000 1.085 7 L CA -0.942 53.878 54.840 -0.034 0.000 0.813 7 L CB 1.618 43.617 42.059 -0.100 0.000 1.157 7 L HN 0.259 nan 8.230 nan 0.000 0.436 8 V N 5.410 125.312 119.914 -0.021 0.000 2.350 8 V HA 0.433 4.548 4.120 -0.008 0.000 0.285 8 V C 0.057 176.152 176.094 0.002 0.000 1.014 8 V CA -0.248 62.055 62.300 0.005 0.000 0.831 8 V CB 1.510 33.331 31.823 -0.003 0.000 1.000 8 V HN 0.498 nan 8.190 nan 0.000 0.433 9 I N 4.275 124.914 120.570 0.115 0.000 2.441 9 I HA 0.487 4.652 4.170 -0.008 0.000 0.295 9 I C -0.867 175.515 176.117 0.441 0.000 0.994 9 I CA -0.500 60.930 61.300 0.217 0.000 1.144 9 I CB 1.885 40.015 38.000 0.217 0.000 1.314 9 I HN 0.457 nan 8.210 nan 0.000 0.445 10 W N 6.711 128.120 121.300 0.181 0.000 2.627 10 W HA 0.738 5.392 4.660 -0.009 0.000 0.339 10 W C -0.488 176.145 176.519 0.190 0.000 1.058 10 W CA -1.178 56.263 57.345 0.161 0.000 1.223 10 W CB 1.446 31.014 29.460 0.180 0.000 1.389 10 W HN 0.216 nan 8.180 nan 0.000 0.541 11 I N 3.020 123.781 120.570 0.318 0.000 2.710 11 I HA 0.225 4.391 4.170 -0.008 0.000 0.290 11 I C -0.397 175.811 176.117 0.152 0.000 1.318 11 I CA -0.588 60.809 61.300 0.162 0.000 1.045 11 I CB 1.366 39.255 38.000 -0.186 0.000 1.307 11 I HN 0.330 nan 8.210 nan 0.000 0.424 12 N N 4.189 122.964 118.700 0.127 0.000 2.344 12 N HA 0.146 4.881 4.740 -0.008 0.000 0.236 12 N C 1.218 176.699 175.510 -0.047 0.000 1.279 12 N CA 1.455 54.537 53.050 0.053 0.000 0.882 12 N CB 1.337 39.762 38.487 -0.103 0.000 1.110 12 N HN 0.785 nan 8.380 nan 0.000 0.436 13 G N 0.893 109.644 108.800 -0.082 0.000 2.450 13 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.220 13 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.220 13 G C 0.742 175.593 174.900 -0.082 0.000 1.130 13 G CA 1.211 46.238 45.100 -0.122 0.000 0.760 13 G HN 0.848 nan 8.290 nan 0.000 0.557 14 D N -0.247 120.009 120.400 -0.241 0.000 2.363 14 D HA 0.119 4.754 4.640 -0.008 0.000 0.226 14 D C 0.999 177.145 176.300 -0.257 0.000 1.020 14 D CA 0.318 54.152 54.000 -0.276 0.000 0.892 14 D CB 0.157 40.645 40.800 -0.518 0.000 0.900 14 D HN 0.074 nan 8.370 nan 0.000 0.531 15 K N -0.041 120.208 120.400 -0.252 0.000 2.109 15 K HA 0.590 4.905 4.320 -0.008 0.000 0.243 15 K C 0.905 177.376 176.600 -0.215 0.000 1.006 15 K CA -0.462 55.703 56.287 -0.203 0.000 0.917 15 K CB 0.937 33.317 32.500 -0.199 0.000 1.081 15 K HN 0.002 nan 8.250 nan 0.000 0.468 16 G N 1.877 110.568 108.800 -0.182 0.000 3.102 16 G HA2 0.017 3.972 3.960 -0.008 0.000 0.264 16 G HA3 0.017 3.972 3.960 -0.008 0.000 0.264 16 G C 0.499 175.259 174.900 -0.233 0.000 0.788 16 G CA -0.045 44.908 45.100 -0.244 0.000 2.029 16 G HN 0.696 nan 8.290 nan 0.000 0.608 17 Y N -0.501 119.724 120.300 -0.125 0.000 2.315 17 Y HA -0.166 4.380 4.550 -0.007 0.000 0.288 17 Y C 2.094 177.975 175.900 -0.032 0.000 1.154 17 Y CA 0.965 59.009 58.100 -0.094 0.000 1.229 17 Y CB -0.463 37.953 38.460 -0.075 0.000 0.980 17 Y HN 0.332 nan 8.280 nan 0.000 0.540 18 N N 0.753 119.401 118.700 -0.086 0.000 2.331 18 N HA -0.054 4.681 4.740 -0.008 0.000 0.180 18 N C 2.048 177.562 175.510 0.008 0.000 1.019 18 N CA 1.062 54.124 53.050 0.019 0.000 0.881 18 N CB -0.342 38.112 38.487 -0.054 0.000 0.972 18 N HN 0.629 nan 8.380 nan 0.000 0.435 19 G N 1.646 110.425 108.800 -0.035 0.000 2.394 19 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.215 19 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.215 19 G C 1.672 176.592 174.900 0.032 0.000 1.165 19 G CA 0.043 45.142 45.100 -0.002 0.000 0.784 19 G HN 0.148 nan 8.290 nan 0.000 0.535 20 L N 0.616 121.853 121.223 0.023 0.000 1.955 20 L HA -0.132 4.203 4.340 -0.008 0.000 0.213 20 L C 3.418 180.351 176.870 0.104 0.000 1.072 20 L CA 1.564 56.441 54.840 0.063 0.000 0.755 20 L CB -0.496 41.555 42.059 -0.014 0.000 0.888 20 L HN 0.331 nan 8.230 nan 0.000 0.432 21 A N -0.485 122.385 122.820 0.085 0.000 1.927 21 A HA -0.349 3.966 4.320 -0.008 0.000 0.220 21 A C 2.108 179.735 177.584 0.072 0.000 1.185 21 A CA 2.362 54.443 52.037 0.074 0.000 0.639 21 A CB -0.718 18.338 19.000 0.093 0.000 0.820 21 A HN 0.596 nan 8.150 nan 0.000 0.451 22 E N -0.538 119.708 120.200 0.077 0.000 2.051 22 E HA -0.128 4.217 4.350 -0.008 0.000 0.192 22 E C 1.859 178.522 176.600 0.106 0.000 0.991 22 E CA 1.441 57.887 56.400 0.077 0.000 0.799 22 E CB -0.151 29.588 29.700 0.065 0.000 0.748 22 E HN 0.358 nan 8.360 nan 0.000 0.449 23 V N 0.485 120.481 119.914 0.136 0.000 2.490 23 V HA -0.209 3.906 4.120 -0.008 0.000 0.250 23 V C 2.330 178.564 176.094 0.234 0.000 1.061 23 V CA 1.776 64.203 62.300 0.213 0.000 1.064 23 V CB -1.061 30.911 31.823 0.250 0.000 0.670 23 V HN 0.487 nan 8.190 nan 0.000 0.461 24 G N -0.006 108.872 108.800 0.130 0.000 2.440 24 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.218 24 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.218 24 G C 1.654 176.577 174.900 0.040 0.000 1.154 24 G CA 0.795 45.869 45.100 -0.043 0.000 0.767 24 G HN 0.469 nan 8.290 nan 0.000 0.552 25 K N 0.354 120.793 120.400 0.066 0.000 2.063 25 K HA -0.106 4.209 4.320 -0.008 0.000 0.208 25 K C 2.422 179.083 176.600 0.103 0.000 1.048 25 K CA 1.256 57.584 56.287 0.067 0.000 0.928 25 K CB -0.212 32.325 32.500 0.062 0.000 0.713 25 K HN 0.286 nan 8.250 nan 0.000 0.442 26 K N 0.317 120.809 120.400 0.153 0.000 2.218 26 K HA -0.193 4.122 4.320 -0.008 0.000 0.205 26 K C 1.998 178.755 176.600 0.262 0.000 1.046 26 K CA 1.078 57.501 56.287 0.225 0.000 0.933 26 K CB -0.122 32.557 32.500 0.298 0.000 0.728 26 K HN -0.013 nan 8.250 nan 0.000 0.454 27 F N 2.083 121.973 119.950 -0.100 0.000 2.039 27 F HA -0.120 4.402 4.527 -0.008 0.000 0.294 27 F C 2.281 177.972 175.800 -0.182 0.000 1.130 27 F CA 1.725 59.492 58.000 -0.389 0.000 1.189 27 F CB -0.685 38.042 39.000 -0.455 0.000 0.983 27 F HN 0.115 nan 8.300 nan 0.000 0.471 28 E N 0.543 120.736 120.200 -0.013 0.000 2.070 28 E HA -0.331 4.014 4.350 -0.008 0.000 0.197 28 E C 2.042 178.605 176.600 -0.061 0.000 1.004 28 E CA 1.982 58.325 56.400 -0.095 0.000 0.805 28 E CB -0.272 29.407 29.700 -0.035 0.000 0.744 28 E HN 0.517 nan 8.360 nan 0.000 0.451 29 K N -0.268 120.137 120.400 0.009 0.000 2.520 29 K HA -0.157 4.158 4.320 -0.008 0.000 0.197 29 K C 0.648 177.263 176.600 0.025 0.000 1.043 29 K CA 1.866 58.169 56.287 0.026 0.000 0.944 29 K CB 0.186 32.722 32.500 0.060 0.000 0.770 29 K HN 0.087 nan 8.250 nan 0.000 0.480 30 D N 0.187 120.591 120.400 0.007 0.000 3.154 30 D HA -0.061 4.574 4.640 -0.008 0.000 0.278 30 D C 1.550 177.791 176.300 -0.099 0.000 1.460 30 D CA 1.756 55.764 54.000 0.013 0.000 1.114 30 D CB -0.372 40.517 40.800 0.148 0.000 1.151 30 D HN 0.296 nan 8.370 nan 0.000 0.376 31 T N -1.528 112.861 114.554 -0.275 0.000 3.163 31 T HA 0.209 4.554 4.350 -0.008 0.000 0.260 31 T C 1.495 176.014 174.700 -0.301 0.000 1.156 31 T CA 0.675 62.544 62.100 -0.386 0.000 1.072 31 T CB -0.416 67.965 68.868 -0.812 0.000 0.937 31 T HN 0.352 nan 8.240 nan 0.000 0.528 32 G N 1.629 110.297 108.800 -0.221 0.000 2.366 32 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.299 32 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.299 32 G C -0.139 174.663 174.900 -0.164 0.000 1.020 32 G CA 0.156 45.167 45.100 -0.147 0.000 1.026 32 G HN 0.600 nan 8.290 nan 0.000 0.512 33 I N -0.746 119.691 120.570 -0.221 0.000 2.569 33 I HA 0.408 4.573 4.170 -0.008 0.000 0.296 33 I C 0.282 176.354 176.117 -0.075 0.000 1.028 33 I CA -1.279 59.923 61.300 -0.164 0.000 1.082 33 I CB 2.068 39.922 38.000 -0.243 0.000 1.264 33 I HN 0.217 nan 8.210 nan 0.000 0.429 34 K N 5.151 125.527 120.400 -0.040 0.000 2.262 34 K HA 0.524 4.840 4.320 -0.008 0.000 0.282 34 K C -1.360 175.225 176.600 -0.025 0.000 1.066 34 K CA -0.314 55.958 56.287 -0.025 0.000 0.901 34 K CB 0.989 33.475 32.500 -0.022 0.000 1.089 34 K HN 0.392 nan 8.250 nan 0.000 0.476 35 V N 4.022 123.907 119.914 -0.049 0.000 2.398 35 V HA 0.271 4.386 4.120 -0.008 0.000 0.286 35 V C -0.263 175.791 176.094 -0.067 0.000 1.026 35 V CA -0.695 61.533 62.300 -0.119 0.000 0.868 35 V CB 1.654 33.294 31.823 -0.305 0.000 0.982 35 V HN 0.823 nan 8.190 nan 0.000 0.443 36 T N 4.509 119.044 114.554 -0.032 0.000 2.821 36 T HA 0.322 4.667 4.350 -0.008 0.000 0.307 36 T C -0.144 174.591 174.700 0.058 0.000 1.034 36 T CA -0.194 61.915 62.100 0.014 0.000 0.953 36 T CB 1.071 69.956 68.868 0.028 0.000 0.968 36 T HN 0.354 nan 8.240 nan 0.000 0.462 37 V N 6.098 126.048 119.914 0.060 0.000 2.313 37 V HA 0.181 4.296 4.120 -0.008 0.000 0.252 37 V C 0.715 176.861 176.094 0.087 0.000 1.112 37 V CA -0.251 62.110 62.300 0.102 0.000 0.984 37 V CB -0.371 31.514 31.823 0.103 0.000 1.157 37 V HN 0.776 nan 8.190 nan 0.000 0.493 38 E N 3.404 123.685 120.200 0.134 0.000 2.280 38 E HA 0.549 4.894 4.350 -0.008 0.000 0.261 38 E C -0.532 175.977 176.600 -0.151 0.000 1.088 38 E CA -0.647 55.711 56.400 -0.071 0.000 0.915 38 E CB 1.423 31.118 29.700 -0.007 0.000 1.141 38 E HN 0.916 nan 8.360 nan 0.000 0.433 39 H N -1.763 117.090 119.070 -0.361 0.000 2.643 39 H HA 0.347 4.898 4.556 -0.008 0.000 0.229 39 H C -2.889 172.192 175.328 -0.413 0.000 1.410 39 H CA -1.825 53.998 56.048 -0.374 0.000 1.458 39 H CB -0.448 29.095 29.762 -0.366 0.000 1.792 39 H HN 0.179 nan 8.280 nan 0.000 0.563 40 P HA 0.012 nan 4.420 nan 0.000 0.275 40 P C -0.422 176.738 177.300 -0.232 0.000 1.262 40 P CA 0.174 62.980 63.100 -0.490 0.000 0.834 40 P CB 0.606 31.837 31.700 -0.781 0.000 1.098 41 D N -0.704 119.579 120.400 -0.195 0.000 2.408 41 D HA 0.313 4.948 4.640 -0.008 0.000 0.243 41 D C -0.399 175.837 176.300 -0.107 0.000 1.075 41 D CA -0.383 53.556 54.000 -0.103 0.000 0.832 41 D CB 0.487 41.238 40.800 -0.081 0.000 1.162 41 D HN 0.191 nan 8.370 nan 0.000 0.515 42 K N 2.064 122.418 120.400 -0.076 0.000 3.299 42 K HA -0.170 4.145 4.320 -0.008 0.000 0.284 42 K C 0.800 177.323 176.600 -0.128 0.000 1.235 42 K CA 0.607 56.837 56.287 -0.095 0.000 0.833 42 K CB -1.540 30.916 32.500 -0.073 0.000 1.330 42 K HN 0.457 nan 8.250 nan 0.000 0.510 43 L N -0.024 121.128 121.223 -0.119 0.000 2.263 43 L HA -0.144 4.191 4.340 -0.008 0.000 0.216 43 L C 2.153 179.005 176.870 -0.030 0.000 1.111 43 L CA 2.221 57.034 54.840 -0.046 0.000 0.773 43 L CB -0.715 41.369 42.059 0.041 0.000 0.906 43 L HN 0.443 nan 8.230 nan 0.000 0.439 44 E N 1.004 120.977 120.200 -0.378 0.000 2.077 44 E HA -0.288 4.057 4.350 -0.008 0.000 0.193 44 E C 1.734 178.233 176.600 -0.169 0.000 0.989 44 E CA 1.980 58.026 56.400 -0.589 0.000 0.800 44 E CB -0.399 28.485 29.700 -1.360 0.000 0.746 44 E HN 0.796 nan 8.360 nan 0.000 0.452 45 E N 0.332 120.455 120.200 -0.129 0.000 2.276 45 E HA 0.043 4.388 4.350 -0.008 0.000 0.193 45 E C 2.034 178.622 176.600 -0.020 0.000 0.983 45 E CA 0.234 56.605 56.400 -0.048 0.000 0.861 45 E CB 0.299 29.970 29.700 -0.048 0.000 0.817 45 E HN 0.185 nan 8.360 nan 0.000 0.485 46 K N 0.195 120.598 120.400 0.005 0.000 1.984 46 K HA -0.144 4.171 4.320 -0.008 0.000 0.209 46 K C 1.843 178.489 176.600 0.076 0.000 1.046 46 K CA 1.284 57.596 56.287 0.041 0.000 0.934 46 K CB -0.303 32.227 32.500 0.051 0.000 0.717 46 K HN 0.043 nan 8.250 nan 0.000 0.438 47 F N 2.285 122.282 119.950 0.078 0.000 2.039 47 F HA -0.265 4.257 4.527 -0.007 0.000 0.296 47 F C -1.215 174.415 175.800 -0.282 0.000 1.119 47 F CA 1.906 59.864 58.000 -0.070 0.000 1.211 47 F CB -1.258 37.621 39.000 -0.202 0.000 0.956 47 F HN 0.035 nan 8.300 nan 0.000 0.496 48 P HA -0.201 nan 4.420 nan 0.000 0.217 48 P C 1.209 178.289 177.300 -0.366 0.000 1.148 48 P CA 2.250 65.076 63.100 -0.457 0.000 0.828 48 P CB -0.142 31.442 31.700 -0.193 0.000 0.783 49 Q N -1.370 118.276 119.800 -0.256 0.000 2.163 49 Q HA -0.023 4.312 4.340 -0.008 0.000 0.198 49 Q C 1.991 177.869 176.000 -0.203 0.000 0.954 49 Q CA 0.890 56.584 55.803 -0.182 0.000 0.851 49 Q CB -0.336 28.339 28.738 -0.104 0.000 0.928 49 Q HN 0.113 nan 8.270 nan 0.000 0.459 50 V N 0.398 120.168 119.914 -0.240 0.000 2.446 50 V HA -0.091 4.024 4.120 -0.008 0.000 0.244 50 V C 2.039 177.935 176.094 -0.331 0.000 1.039 50 V CA 1.627 63.800 62.300 -0.212 0.000 1.045 50 V CB -0.510 31.263 31.823 -0.083 0.000 0.681 50 V HN 0.332 nan 8.190 nan 0.000 0.459 51 A N 0.047 122.515 122.820 -0.586 0.000 2.067 51 A HA 0.144 4.459 4.320 -0.008 0.000 0.217 51 A C 2.299 179.649 177.584 -0.389 0.000 1.156 51 A CA 1.281 52.966 52.037 -0.588 0.000 0.683 51 A CB -0.496 17.879 19.000 -1.041 0.000 0.808 51 A HN 0.517 nan 8.150 nan 0.000 0.455 52 A N 0.028 122.635 122.820 -0.355 0.000 2.125 52 A HA 0.003 4.318 4.320 -0.008 0.000 0.219 52 A C 1.683 179.168 177.584 -0.164 0.000 1.156 52 A CA 1.797 53.699 52.037 -0.225 0.000 0.671 52 A CB -0.848 18.039 19.000 -0.188 0.000 0.794 52 A HN 0.802 nan 8.150 nan 0.000 0.459 53 T N -4.617 109.834 114.554 -0.171 0.000 3.416 53 T HA 0.467 4.812 4.350 -0.008 0.000 0.245 53 T C 0.937 175.563 174.700 -0.125 0.000 1.081 53 T CA 0.492 62.518 62.100 -0.123 0.000 1.190 53 T CB -0.225 68.582 68.868 -0.101 0.000 1.068 53 T HN 1.425 nan 8.240 nan 0.000 0.580 54 G N 1.350 110.069 108.800 -0.136 0.000 2.420 54 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.305 54 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.305 54 G C -0.091 174.734 174.900 -0.126 0.000 0.971 54 G CA 0.795 45.822 45.100 -0.121 0.000 0.843 54 G HN 0.798 nan 8.290 nan 0.000 0.512 55 D N -1.856 118.449 120.400 -0.159 0.000 2.497 55 D HA 0.722 5.357 4.640 -0.008 0.000 0.243 55 D C 0.720 176.894 176.300 -0.209 0.000 1.039 55 D CA 1.124 55.039 54.000 -0.142 0.000 1.052 55 D CB 1.377 42.117 40.800 -0.099 0.000 1.344 55 D HN 1.155 nan 8.370 nan 0.000 0.553 56 G N 0.162 108.853 108.800 -0.182 0.000 2.295 56 G HA2 0.045 4.000 3.960 -0.008 0.000 0.195 56 G HA3 0.045 4.000 3.960 -0.008 0.000 0.195 56 G C -2.630 172.034 174.900 -0.394 0.000 1.269 56 G CA -0.399 44.515 45.100 -0.311 0.000 1.170 56 G HN 0.581 nan 8.290 nan 0.000 0.511 57 P HA 0.357 nan 4.420 nan 0.000 0.282 57 P C -0.152 176.976 177.300 -0.288 0.000 1.249 57 P CA -0.179 62.507 63.100 -0.691 0.000 0.806 57 P CB 1.733 32.627 31.700 -1.344 0.000 0.984 58 D N 1.273 121.579 120.400 -0.157 0.000 2.077 58 D HA 0.007 4.642 4.640 -0.008 0.000 0.196 58 D C 0.807 177.108 176.300 0.002 0.000 0.986 58 D CA 1.365 55.336 54.000 -0.048 0.000 0.829 58 D CB 0.279 41.075 40.800 -0.008 0.000 0.983 58 D HN 0.378 nan 8.370 nan 0.000 0.453 59 I N 0.647 121.241 120.570 0.041 0.000 2.648 59 I HA 0.419 4.584 4.170 -0.008 0.000 0.304 59 I C -0.194 176.015 176.117 0.155 0.000 1.009 59 I CA -0.823 60.557 61.300 0.135 0.000 1.114 59 I CB 2.865 41.037 38.000 0.286 0.000 1.293 59 I HN -0.095 nan 8.210 nan 0.000 0.449 60 I N 3.292 123.956 120.570 0.158 0.000 2.752 60 I HA 0.475 4.640 4.170 -0.008 0.000 0.295 60 I C -1.822 174.513 176.117 0.363 0.000 1.219 60 I CA -0.390 61.065 61.300 0.258 0.000 1.030 60 I CB 2.057 39.985 38.000 -0.120 0.000 1.259 60 I HN 0.277 nan 8.210 nan 0.000 0.423 61 F N 7.066 127.199 119.950 0.305 0.000 2.443 61 F HA 0.660 5.182 4.527 -0.009 0.000 0.335 61 F C -0.530 175.535 175.800 0.441 0.000 1.104 61 F CA -0.417 57.769 58.000 0.310 0.000 1.013 61 F CB 1.551 40.658 39.000 0.179 0.000 1.136 61 F HN 0.446 nan 8.300 nan 0.000 0.470 62 W N 1.505 122.963 121.300 0.265 0.000 3.319 62 W HA 0.533 5.189 4.660 -0.006 0.000 0.300 62 W C -1.448 175.015 176.519 -0.092 0.000 1.244 62 W CA -1.429 56.005 57.345 0.149 0.000 1.193 62 W CB 1.503 31.136 29.460 0.288 0.000 1.359 62 W HN 0.673 nan 8.180 nan 0.000 0.568 63 A N 4.121 126.500 122.820 -0.734 0.000 2.524 63 A HA 0.011 4.326 4.320 -0.008 0.000 0.250 63 A C 1.474 178.904 177.584 -0.257 0.000 1.078 63 A CA 0.973 52.742 52.037 -0.447 0.000 0.761 63 A CB -0.253 18.423 19.000 -0.539 0.000 1.012 63 A HN 0.825 nan 8.150 nan 0.000 0.500 64 H N 2.646 121.503 119.070 -0.354 0.000 2.538 64 H HA -0.217 4.334 4.556 -0.008 0.000 0.295 64 H C 0.868 176.112 175.328 -0.139 0.000 1.095 64 H CA 1.600 57.404 56.048 -0.407 0.000 1.216 64 H CB -0.347 29.210 29.762 -0.342 0.000 1.355 64 H HN 0.798 nan 8.280 nan 0.000 0.567 65 D N 0.994 121.024 120.400 -0.617 0.000 2.264 65 D HA -0.144 4.491 4.640 -0.008 0.000 0.208 65 D C 1.759 177.994 176.300 -0.109 0.000 0.966 65 D CA 0.339 54.131 54.000 -0.346 0.000 0.864 65 D CB -0.314 40.371 40.800 -0.193 0.000 0.933 65 D HN 0.263 nan 8.370 nan 0.000 0.499 66 R N -0.606 119.889 120.500 -0.008 0.000 2.275 66 R HA 0.096 4.431 4.340 -0.008 0.000 0.199 66 R C 1.556 177.519 176.300 -0.562 0.000 0.989 66 R CA -0.015 55.947 56.100 -0.230 0.000 1.016 66 R CB -0.496 29.608 30.300 -0.327 0.000 0.918 66 R HN 0.243 nan 8.270 nan 0.000 0.473 67 F N 0.089 119.705 119.950 -0.557 0.000 2.293 67 F HA 0.100 4.623 4.527 -0.007 0.000 0.297 67 F C 2.449 177.998 175.800 -0.420 0.000 1.089 67 F CA 0.798 58.505 58.000 -0.489 0.000 1.377 67 F CB -1.116 37.754 39.000 -0.217 0.000 1.051 67 F HN 0.084 nan 8.300 nan 0.000 0.511 68 G N -0.002 108.612 108.800 -0.311 0.000 2.442 68 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.219 68 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.219 68 G C 2.065 176.540 174.900 -0.708 0.000 1.141 68 G CA 0.987 45.575 45.100 -0.854 0.000 0.763 68 G HN 0.505 nan 8.290 nan 0.000 0.554 69 G N -0.001 108.591 108.800 -0.346 0.000 2.414 69 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.215 69 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.215 69 G C 1.629 176.573 174.900 0.073 0.000 1.188 69 G CA 1.007 46.039 45.100 -0.114 0.000 0.783 69 G HN 0.333 nan 8.290 nan 0.000 0.537 70 Y N 1.567 121.797 120.300 -0.116 0.000 2.151 70 Y HA -0.109 4.436 4.550 -0.008 0.000 0.284 70 Y C 3.179 179.049 175.900 -0.050 0.000 1.166 70 Y CA 0.293 58.357 58.100 -0.059 0.000 1.163 70 Y CB -1.396 36.971 38.460 -0.156 0.000 0.974 70 Y HN 0.283 nan 8.280 nan 0.000 0.511 71 A N 0.018 122.877 122.820 0.066 0.000 1.841 71 A HA -0.321 3.994 4.320 -0.008 0.000 0.216 71 A C 2.279 179.951 177.584 0.146 0.000 1.199 71 A CA 2.125 54.217 52.037 0.092 0.000 0.621 71 A CB -1.150 17.903 19.000 0.089 0.000 0.835 71 A HN 0.452 nan 8.150 nan 0.000 0.445 72 Q N -0.298 119.574 119.800 0.121 0.000 2.217 72 Q HA -0.164 4.171 4.340 -0.008 0.000 0.209 72 Q C 2.007 178.078 176.000 0.118 0.000 0.988 72 Q CA 2.092 58.023 55.803 0.214 0.000 0.878 72 Q CB -0.199 28.653 28.738 0.190 0.000 0.909 72 Q HN 0.605 nan 8.270 nan 0.000 0.424 73 S N -1.586 114.163 115.700 0.082 0.000 2.501 73 S HA 0.171 4.636 4.470 -0.008 0.000 0.220 73 S C 0.991 175.616 174.600 0.041 0.000 0.997 73 S CA 0.561 58.790 58.200 0.049 0.000 0.919 73 S CB 0.507 63.724 63.200 0.028 0.000 0.778 73 S HN 0.699 nan 8.310 nan 0.000 0.523 74 G N 1.589 110.430 108.800 0.068 0.000 2.149 74 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.235 74 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.235 74 G C 0.433 175.355 174.900 0.036 0.000 1.018 74 G CA 0.288 45.422 45.100 0.057 0.000 0.728 74 G HN 0.504 nan 8.290 nan 0.000 0.508 75 L N -1.128 120.124 121.223 0.048 0.000 2.591 75 L HA 0.438 4.773 4.340 -0.008 0.000 0.228 75 L C 0.923 177.864 176.870 0.119 0.000 1.133 75 L CA 0.321 55.178 54.840 0.028 0.000 0.880 75 L CB -0.096 41.934 42.059 -0.048 0.000 1.033 75 L HN 0.198 nan 8.230 nan 0.000 0.450 76 L N 0.586 121.872 121.223 0.105 0.000 2.385 76 L HA 0.643 4.978 4.340 -0.008 0.000 0.273 76 L C 0.224 177.136 176.870 0.070 0.000 0.990 76 L CA -0.631 54.260 54.840 0.085 0.000 0.821 76 L CB 1.925 44.017 42.059 0.055 0.000 1.279 76 L HN -0.074 nan 8.230 nan 0.000 0.412 77 A N 2.410 125.264 122.820 0.057 0.000 2.462 77 A HA 0.152 4.467 4.320 -0.008 0.000 0.243 77 A C 0.206 177.815 177.584 0.040 0.000 1.076 77 A CA -0.139 51.925 52.037 0.045 0.000 0.773 77 A CB 0.267 19.293 19.000 0.042 0.000 1.010 77 A HN 0.791 nan 8.150 nan 0.000 0.493 78 E N 2.181 122.399 120.200 0.031 0.000 2.324 78 E HA 0.259 4.604 4.350 -0.008 0.000 0.271 78 E C -0.913 175.677 176.600 -0.016 0.000 1.028 78 E CA -0.334 56.076 56.400 0.017 0.000 0.890 78 E CB 0.382 30.091 29.700 0.014 0.000 1.004 78 E HN 0.470 nan 8.360 nan 0.000 0.431 79 I N 3.590 124.124 120.570 -0.060 0.000 2.612 79 I HA 0.076 4.241 4.170 -0.008 0.000 0.295 79 I C 0.311 176.351 176.117 -0.128 0.000 1.011 79 I CA 0.259 61.476 61.300 -0.138 0.000 1.326 79 I CB 1.641 39.428 38.000 -0.355 0.000 1.427 79 I HN 0.624 nan 8.210 nan 0.000 0.537 80 T N 3.562 118.053 114.554 -0.105 0.000 3.428 80 T HA 0.479 4.824 4.350 -0.008 0.000 0.301 80 T C -2.619 172.043 174.700 -0.064 0.000 1.323 80 T CA -1.288 60.761 62.100 -0.086 0.000 1.647 80 T CB 0.353 69.193 68.868 -0.047 0.000 0.871 80 T HN 0.301 nan 8.240 nan 0.000 0.627 81 P HA 0.396 nan 4.420 nan 0.000 0.279 81 P C -0.576 176.727 177.300 0.006 0.000 1.252 81 P CA -0.332 62.760 63.100 -0.014 0.000 0.811 81 P CB 1.049 32.813 31.700 0.108 0.000 1.035 82 D N 1.441 121.874 120.400 0.056 0.000 2.357 82 D HA 0.003 4.638 4.640 -0.008 0.000 0.242 82 D C 1.030 177.368 176.300 0.064 0.000 1.153 82 D CA -0.368 53.659 54.000 0.045 0.000 0.918 82 D CB 0.602 41.431 40.800 0.048 0.000 1.181 82 D HN 0.108 nan 8.370 nan 0.000 0.435 83 K N 1.394 121.796 120.400 0.005 0.000 2.218 83 K HA -0.141 4.174 4.320 -0.008 0.000 0.205 83 K C 1.750 178.365 176.600 0.024 0.000 1.046 83 K CA 1.417 57.693 56.287 -0.019 0.000 0.933 83 K CB -1.013 31.469 32.500 -0.030 0.000 0.728 83 K HN 0.569 nan 8.250 nan 0.000 0.454 84 A N 0.938 123.795 122.820 0.062 0.000 1.897 84 A HA -0.085 4.230 4.320 -0.008 0.000 0.215 84 A C 2.088 179.733 177.584 0.102 0.000 1.181 84 A CA 0.874 52.952 52.037 0.069 0.000 0.620 84 A CB -0.582 18.461 19.000 0.072 0.000 0.821 84 A HN 0.278 nan 8.150 nan 0.000 0.443 85 F N 0.815 120.791 119.950 0.043 0.000 2.084 85 F HA -0.171 4.351 4.527 -0.007 0.000 0.296 85 F C 2.493 178.391 175.800 0.163 0.000 1.111 85 F CA 2.129 60.185 58.000 0.095 0.000 1.224 85 F CB -0.551 38.522 39.000 0.123 0.000 0.991 85 F HN 0.290 nan 8.300 nan 0.000 0.471 86 Q N -0.106 119.810 119.800 0.195 0.000 2.156 86 Q HA -0.296 4.039 4.340 -0.008 0.000 0.211 86 Q C 1.681 177.793 176.000 0.186 0.000 0.995 86 Q CA 2.067 57.953 55.803 0.138 0.000 0.877 86 Q CB -0.558 28.001 28.738 -0.297 0.000 0.920 86 Q HN 0.439 nan 8.270 nan 0.000 0.416 87 D N 0.135 120.555 120.400 0.034 0.000 2.309 87 D HA -0.083 4.552 4.640 -0.008 0.000 0.212 87 D C 1.260 177.523 176.300 -0.063 0.000 0.968 87 D CA 0.879 54.887 54.000 0.012 0.000 0.882 87 D CB 0.053 40.851 40.800 -0.003 0.000 0.918 87 D HN 0.194 nan 8.370 nan 0.000 0.503 88 K N -0.615 119.688 120.400 -0.162 0.000 2.288 88 K HA -0.006 4.309 4.320 -0.008 0.000 0.201 88 K C 0.010 176.428 176.600 -0.303 0.000 1.048 88 K CA 0.293 56.429 56.287 -0.250 0.000 0.956 88 K CB 0.377 32.656 32.500 -0.369 0.000 0.746 88 K HN 0.055 nan 8.250 nan 0.000 0.461 89 L N 0.655 121.737 121.223 -0.234 0.000 2.325 89 L HA 0.237 4.572 4.340 -0.008 0.000 0.278 89 L C -0.297 176.450 176.870 -0.206 0.000 1.023 89 L CA -0.756 53.893 54.840 -0.318 0.000 0.811 89 L CB 0.470 42.262 42.059 -0.445 0.000 1.249 89 L HN -0.048 nan 8.230 nan 0.000 0.431 90 Y N 3.468 123.683 120.300 -0.142 0.000 2.702 90 Y HA -0.019 4.525 4.550 -0.010 0.000 0.336 90 Y C -1.253 174.624 175.900 -0.038 0.000 1.235 90 Y CA -0.945 57.129 58.100 -0.043 0.000 1.492 90 Y CB -0.270 38.177 38.460 -0.021 0.000 1.308 90 Y HN 0.569 nan 8.280 nan 0.000 0.589 91 P HA -0.238 nan 4.420 nan 0.000 0.213 91 P C 1.625 179.065 177.300 0.234 0.000 1.170 91 P CA 1.880 65.157 63.100 0.294 0.000 0.898 91 P CB -0.180 31.677 31.700 0.263 0.000 0.787 92 F N 0.807 120.828 119.950 0.119 0.000 2.111 92 F HA -0.283 4.238 4.527 -0.010 0.000 0.300 92 F C 1.915 177.721 175.800 0.010 0.000 1.088 92 F CA 2.242 60.276 58.000 0.057 0.000 1.243 92 F CB -2.519 36.490 39.000 0.014 0.000 0.996 92 F HN -0.036 nan 8.300 nan 0.000 0.483 93 T N -3.310 110.725 114.554 -0.866 0.000 2.833 93 T HA -0.244 4.101 4.350 -0.008 0.000 0.269 93 T C 1.643 176.092 174.700 -0.419 0.000 1.054 93 T CA 1.348 62.983 62.100 -0.776 0.000 1.135 93 T CB -1.332 67.008 68.868 -0.880 0.000 0.869 93 T HN 0.632 nan 8.240 nan 0.000 0.466 94 W N 1.669 122.866 121.300 -0.172 0.000 2.388 94 W HA 0.057 4.712 4.660 -0.007 0.000 0.294 94 W C 2.205 178.688 176.519 -0.061 0.000 1.212 94 W CA 0.271 57.563 57.345 -0.087 0.000 1.271 94 W CB -0.119 29.317 29.460 -0.039 0.000 1.126 94 W HN 0.200 nan 8.180 nan 0.000 0.535 95 D N 0.061 120.574 120.400 0.188 0.000 2.149 95 D HA -0.188 4.447 4.640 -0.008 0.000 0.198 95 D C 2.189 178.529 176.300 0.067 0.000 0.990 95 D CA 1.812 55.895 54.000 0.138 0.000 0.839 95 D CB -0.731 40.158 40.800 0.147 0.000 0.948 95 D HN 0.101 nan 8.370 nan 0.000 0.460 96 A N 0.283 123.066 122.820 -0.062 0.000 1.972 96 A HA -0.102 4.213 4.320 -0.008 0.000 0.219 96 A C 1.884 179.403 177.584 -0.108 0.000 1.169 96 A CA 1.421 53.315 52.037 -0.238 0.000 0.635 96 A CB -0.291 18.330 19.000 -0.632 0.000 0.810 96 A HN 0.231 nan 8.150 nan 0.000 0.446 97 V N -2.850 117.047 119.914 -0.028 0.000 3.110 97 V HA 0.416 4.531 4.120 -0.008 0.000 0.368 97 V C 0.315 176.499 176.094 0.151 0.000 1.332 97 V CA -0.398 61.929 62.300 0.046 0.000 1.287 97 V CB -0.940 30.888 31.823 0.008 0.000 1.277 97 V HN 0.378 nan 8.190 nan 0.000 0.502 98 R N 0.923 121.519 120.500 0.160 0.000 2.310 98 R HA 0.504 4.839 4.340 -0.008 0.000 0.324 98 R C -1.896 174.545 176.300 0.235 0.000 0.955 98 R CA -0.716 55.487 56.100 0.172 0.000 0.830 98 R CB 1.367 31.749 30.300 0.137 0.000 1.154 98 R HN 0.489 nan 8.270 nan 0.000 0.458 99 Y N 4.053 124.399 120.300 0.076 0.000 2.338 99 Y HA 0.178 4.723 4.550 -0.008 0.000 0.333 99 Y C -0.264 175.668 175.900 0.054 0.000 0.968 99 Y CA -1.271 56.871 58.100 0.070 0.000 1.123 99 Y CB 1.280 39.787 38.460 0.078 0.000 1.165 99 Y HN 0.891 nan 8.280 nan 0.000 0.452 100 N N 3.870 122.280 118.700 -0.484 0.000 2.738 100 N HA -0.180 4.555 4.740 -0.008 0.000 0.249 100 N C 0.645 176.075 175.510 -0.134 0.000 1.047 100 N CA 1.384 54.224 53.050 -0.351 0.000 0.707 100 N CB -0.932 37.326 38.487 -0.382 0.000 0.937 100 N HN 1.348 nan 8.380 nan 0.000 0.545 101 G N -0.083 108.673 108.800 -0.073 0.000 2.321 101 G HA2 -0.349 3.606 3.960 -0.008 0.000 0.287 101 G HA3 -0.349 3.606 3.960 -0.008 0.000 0.287 101 G C -0.039 174.850 174.900 -0.017 0.000 1.018 101 G CA 1.076 46.158 45.100 -0.029 0.000 0.855 101 G HN 0.698 nan 8.290 nan 0.000 0.507 102 K N -0.181 120.223 120.400 0.006 0.000 2.615 102 K HA 0.486 4.801 4.320 -0.008 0.000 0.249 102 K C 0.460 177.096 176.600 0.060 0.000 0.977 102 K CA -1.082 55.217 56.287 0.020 0.000 0.833 102 K CB 0.748 33.261 32.500 0.021 0.000 1.208 102 K HN 0.107 nan 8.250 nan 0.000 0.443 103 L N 6.813 128.054 121.223 0.029 0.000 2.562 103 L HA 0.076 4.411 4.340 -0.008 0.000 0.271 103 L C 1.243 178.150 176.870 0.062 0.000 1.167 103 L CA 0.264 55.137 54.840 0.055 0.000 0.917 103 L CB 0.110 42.157 42.059 -0.019 0.000 1.187 103 L HN 0.701 nan 8.230 nan 0.000 0.482 104 I N 0.295 120.939 120.570 0.124 0.000 3.974 104 I HA 0.584 4.749 4.170 -0.008 0.000 0.334 104 I C 0.365 176.585 176.117 0.172 0.000 1.437 104 I CA -0.177 61.208 61.300 0.142 0.000 1.113 104 I CB 0.381 38.505 38.000 0.207 0.000 1.063 104 I HN 0.530 nan 8.210 nan 0.000 0.400 105 A N 0.297 123.178 122.820 0.102 0.000 2.586 105 A HA 0.675 4.990 4.320 -0.008 0.000 0.291 105 A C -2.131 175.442 177.584 -0.019 0.000 1.062 105 A CA -0.432 51.651 52.037 0.076 0.000 0.666 105 A CB 0.708 19.776 19.000 0.112 0.000 1.281 105 A HN 0.178 nan 8.150 nan 0.000 0.421 106 Y N 0.548 120.853 120.300 0.009 0.000 2.328 106 Y HA 0.490 5.035 4.550 -0.008 0.000 0.337 106 Y C -2.262 173.464 175.900 -0.289 0.000 1.008 106 Y CA -1.886 56.179 58.100 -0.058 0.000 1.129 106 Y CB 1.366 39.817 38.460 -0.015 0.000 1.185 106 Y HN 0.371 nan 8.280 nan 0.000 0.476 107 P HA 0.120 nan 4.420 nan 0.000 0.276 107 P C 0.017 177.146 177.300 -0.285 0.000 1.230 107 P CA 0.111 62.956 63.100 -0.424 0.000 0.776 107 P CB 1.037 32.315 31.700 -0.704 0.000 0.888 108 I N 1.297 121.742 120.570 -0.208 0.000 3.443 108 I HA 0.406 4.571 4.170 -0.008 0.000 0.277 108 I C 0.801 176.878 176.117 -0.066 0.000 1.169 108 I CA 0.388 61.626 61.300 -0.104 0.000 1.419 108 I CB -0.718 37.270 38.000 -0.019 0.000 1.331 108 I HN 0.309 nan 8.210 nan 0.000 0.458 109 A N 0.440 123.216 122.820 -0.073 0.000 2.590 109 A HA 0.573 4.888 4.320 -0.008 0.000 0.294 109 A C -1.288 176.290 177.584 -0.010 0.000 1.046 109 A CA -0.423 51.605 52.037 -0.017 0.000 0.684 109 A CB 0.920 19.945 19.000 0.041 0.000 1.279 109 A HN -0.179 nan 8.150 nan 0.000 0.415 110 V N 2.272 122.213 119.914 0.045 0.000 2.481 110 V HA 0.604 4.719 4.120 -0.008 0.000 0.286 110 V C 0.110 176.277 176.094 0.122 0.000 1.042 110 V CA -0.080 62.284 62.300 0.106 0.000 0.928 110 V CB 1.209 33.165 31.823 0.221 0.000 0.986 110 V HN 0.969 nan 8.190 nan 0.000 0.462 111 E N 3.784 124.071 120.200 0.145 0.000 2.340 111 E HA 0.873 5.218 4.350 -0.008 0.000 0.273 111 E C -1.085 175.634 176.600 0.197 0.000 0.891 111 E CA -1.125 55.376 56.400 0.168 0.000 0.757 111 E CB 2.750 32.589 29.700 0.232 0.000 1.231 111 E HN 0.734 nan 8.360 nan 0.000 0.439 112 A N 2.795 125.704 122.820 0.148 0.000 2.547 112 A HA 0.488 4.803 4.320 -0.008 0.000 0.297 112 A C -0.875 176.725 177.584 0.027 0.000 1.056 112 A CA -0.874 51.234 52.037 0.118 0.000 0.688 112 A CB 1.009 20.072 19.000 0.105 0.000 1.282 112 A HN 0.591 nan 8.150 nan 0.000 0.400 113 L N 1.402 122.602 121.223 -0.038 0.000 2.467 113 L HA 0.456 4.791 4.340 -0.008 0.000 0.270 113 L C 0.692 177.544 176.870 -0.030 0.000 1.205 113 L CA 0.191 54.971 54.840 -0.100 0.000 0.828 113 L CB 0.942 42.891 42.059 -0.183 0.000 1.101 113 L HN 0.799 nan 8.230 nan 0.000 0.479 114 S N 0.918 116.610 115.700 -0.015 0.000 2.851 114 S HA 0.630 5.095 4.470 -0.008 0.000 0.313 114 S C -1.259 173.338 174.600 -0.005 0.000 1.163 114 S CA -0.670 57.546 58.200 0.027 0.000 0.850 114 S CB 1.798 65.064 63.200 0.110 0.000 1.245 114 S HN 0.382 nan 8.310 nan 0.000 0.558 115 L N 2.194 123.422 121.223 0.007 0.000 2.298 115 L HA 0.605 4.940 4.340 -0.008 0.000 0.284 115 L C -1.437 175.482 176.870 0.080 0.000 1.013 115 L CA -0.287 54.541 54.840 -0.020 0.000 0.824 115 L CB 0.313 42.330 42.059 -0.070 0.000 1.221 115 L HN 0.539 nan 8.230 nan 0.000 0.418 116 I N 6.126 126.688 120.570 -0.012 0.000 2.321 116 I HA 0.297 4.462 4.170 -0.008 0.000 0.291 116 I C -0.847 175.262 176.117 -0.014 0.000 0.998 116 I CA -0.788 60.487 61.300 -0.041 0.000 1.227 116 I CB 0.582 38.399 38.000 -0.304 0.000 1.368 116 I HN 0.577 nan 8.210 nan 0.000 0.466 117 Y N 3.910 124.263 120.300 0.088 0.000 2.524 117 Y HA 0.490 5.034 4.550 -0.010 0.000 0.344 117 Y C -0.288 175.853 175.900 0.401 0.000 1.012 117 Y CA -1.902 56.334 58.100 0.226 0.000 1.068 117 Y CB 0.634 39.162 38.460 0.114 0.000 1.249 117 Y HN 0.449 nan 8.280 nan 0.000 0.468 118 N N 2.870 121.811 118.700 0.403 0.000 2.448 118 N HA 0.081 4.816 4.740 -0.008 0.000 0.250 118 N C 0.347 175.912 175.510 0.093 0.000 1.136 118 N CA 0.111 53.259 53.050 0.163 0.000 0.953 118 N CB 0.532 39.044 38.487 0.043 0.000 1.251 118 N HN 0.853 nan 8.380 nan 0.000 0.502 119 K N 1.340 121.715 120.400 -0.042 0.000 2.281 119 K HA -0.126 4.189 4.320 -0.008 0.000 0.203 119 K C -0.017 176.606 176.600 0.038 0.000 1.046 119 K CA 1.098 57.392 56.287 0.011 0.000 0.938 119 K CB 0.330 32.780 32.500 -0.083 0.000 0.737 119 K HN 0.485 nan 8.250 nan 0.000 0.458 120 D N -0.176 120.232 120.400 0.014 0.000 2.349 120 D HA 0.025 4.660 4.640 -0.008 0.000 0.215 120 D C 1.314 177.628 176.300 0.023 0.000 1.016 120 D CA 0.624 54.628 54.000 0.008 0.000 0.870 120 D CB 0.352 41.142 40.800 -0.016 0.000 0.917 120 D HN 0.170 nan 8.370 nan 0.000 0.524 121 L N -1.155 120.100 121.223 0.053 0.000 2.730 121 L HA 0.214 4.549 4.340 -0.008 0.000 0.236 121 L C -0.193 176.730 176.870 0.088 0.000 1.061 121 L CA 0.096 54.974 54.840 0.064 0.000 0.898 121 L CB 1.151 43.260 42.059 0.083 0.000 1.270 121 L HN -0.107 nan 8.230 nan 0.000 0.500 122 L N 0.635 121.944 121.223 0.144 0.000 2.462 122 L HA 0.393 4.728 4.340 -0.008 0.000 0.255 122 L C -2.009 174.986 176.870 0.208 0.000 1.076 122 L CA -1.478 53.459 54.840 0.163 0.000 0.920 122 L CB 1.197 43.396 42.059 0.233 0.000 1.214 122 L HN -0.253 nan 8.230 nan 0.000 0.472 123 P HA -0.027 nan 4.420 nan 0.000 0.220 123 P C -0.338 177.033 177.300 0.118 0.000 1.148 123 P CA 1.164 64.338 63.100 0.124 0.000 0.803 123 P CB 0.282 32.014 31.700 0.054 0.000 0.782 124 N N -0.305 118.417 118.700 0.036 0.000 2.609 124 N HA 0.188 4.923 4.740 -0.008 0.000 0.268 124 N C -2.755 172.673 175.510 -0.136 0.000 1.106 124 N CA -1.195 51.811 53.050 -0.073 0.000 0.823 124 N CB 1.764 40.218 38.487 -0.056 0.000 1.263 124 N HN 0.080 nan 8.380 nan 0.000 0.533 125 P HA 0.215 nan 4.420 nan 0.000 0.272 125 P C -2.502 174.663 177.300 -0.223 0.000 1.223 125 P CA -0.685 62.222 63.100 -0.323 0.000 0.784 125 P CB 0.181 31.407 31.700 -0.790 0.000 0.923 126 P HA 0.108 nan 4.420 nan 0.000 0.269 126 P C 0.055 177.263 177.300 -0.154 0.000 1.217 126 P CA 0.061 63.096 63.100 -0.108 0.000 0.783 126 P CB 0.849 32.513 31.700 -0.061 0.000 0.898 127 K N -0.575 119.758 120.400 -0.112 0.000 2.374 127 K HA 0.171 4.486 4.320 -0.008 0.000 0.202 127 K C 0.103 176.653 176.600 -0.083 0.000 1.040 127 K CA 0.160 56.383 56.287 -0.106 0.000 1.085 127 K CB 0.521 32.973 32.500 -0.080 0.000 0.873 127 K HN 0.589 nan 8.250 nan 0.000 0.539 128 T N -2.633 111.876 114.554 -0.076 0.000 2.933 128 T HA 0.286 4.631 4.350 -0.008 0.000 0.305 128 T C -1.108 173.594 174.700 0.003 0.000 1.092 128 T CA -0.783 61.307 62.100 -0.015 0.000 1.008 128 T CB 0.860 69.741 68.868 0.022 0.000 1.102 128 T HN 0.091 nan 8.240 nan 0.000 0.469 129 W N 3.117 124.424 121.300 0.012 0.000 2.655 129 W HA 0.269 4.925 4.660 -0.007 0.000 0.333 129 W C 0.885 177.507 176.519 0.172 0.000 1.382 129 W CA 0.833 58.206 57.345 0.046 0.000 1.398 129 W CB -0.134 29.217 29.460 -0.181 0.000 1.481 129 W HN 0.894 nan 8.180 nan 0.000 0.526 130 D N 4.830 125.275 120.400 0.074 0.000 3.688 130 D HA -0.208 4.427 4.640 -0.008 0.000 0.214 130 D C -0.903 175.473 176.300 0.126 0.000 1.071 130 D CA 0.304 54.376 54.000 0.119 0.000 1.124 130 D CB 0.548 41.408 40.800 0.100 0.000 0.760 130 D HN 0.262 nan 8.370 nan 0.000 0.383 131 P HA -0.128 nan 4.420 nan 0.000 0.223 131 P C 0.482 177.811 177.300 0.050 0.000 1.151 131 P CA 0.667 63.830 63.100 0.105 0.000 0.787 131 P CB 0.294 32.044 31.700 0.083 0.000 0.788 132 Q N 0.245 120.071 119.800 0.044 0.000 2.475 132 Q HA -0.183 4.152 4.340 -0.008 0.000 0.280 132 Q C -0.373 175.629 176.000 0.005 0.000 1.234 132 Q CA 1.530 57.348 55.803 0.025 0.000 0.873 132 Q CB -2.508 26.246 28.738 0.026 0.000 1.256 132 Q HN 0.504 nan 8.270 nan 0.000 0.475 133 D N -1.018 119.376 120.400 -0.010 0.000 2.452 133 D HA 0.201 4.836 4.640 -0.008 0.000 0.226 133 D C -1.923 174.349 176.300 -0.046 0.000 1.366 133 D CA -1.379 52.603 54.000 -0.029 0.000 0.986 133 D CB 1.296 42.072 40.800 -0.039 0.000 1.420 133 D HN -0.154 nan 8.370 nan 0.000 0.583 134 P HA -0.116 nan 4.420 nan 0.000 0.223 134 P C 1.119 178.388 177.300 -0.052 0.000 1.144 134 P CA 0.501 63.580 63.100 -0.035 0.000 0.783 134 P CB 0.531 32.219 31.700 -0.021 0.000 0.771 135 R N 0.089 120.554 120.500 -0.060 0.000 2.115 135 R HA -0.048 4.287 4.340 -0.008 0.000 0.230 135 R C 2.314 178.549 176.300 -0.108 0.000 1.111 135 R CA 1.637 57.697 56.100 -0.067 0.000 0.976 135 R CB -0.621 29.645 30.300 -0.056 0.000 0.870 135 R HN 0.239 nan 8.270 nan 0.000 0.445 136 V N -2.226 117.589 119.914 -0.165 0.000 2.825 136 V HA 0.012 4.127 4.120 -0.008 0.000 0.246 136 V C 1.899 177.779 176.094 -0.357 0.000 1.068 136 V CA 0.595 62.704 62.300 -0.318 0.000 1.088 136 V CB -0.430 31.107 31.823 -0.476 0.000 0.733 136 V HN 0.081 nan 8.190 nan 0.000 0.468 137 R N 1.689 122.064 120.500 -0.209 0.000 2.140 137 R HA -0.138 4.197 4.340 -0.008 0.000 0.250 137 R C 2.384 178.650 176.300 -0.056 0.000 1.150 137 R CA 1.962 58.002 56.100 -0.101 0.000 0.966 137 R CB -1.062 29.221 30.300 -0.029 0.000 0.869 137 R HN 0.634 nan 8.270 nan 0.000 0.445 138 G N 0.680 109.444 108.800 -0.061 0.000 2.509 138 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.218 138 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.218 138 G C 1.321 176.212 174.900 -0.015 0.000 1.124 138 G CA 0.134 45.219 45.100 -0.025 0.000 0.776 138 G HN 0.209 nan 8.290 nan 0.000 0.547 139 L N -0.952 120.236 121.223 -0.058 0.000 2.084 139 L HA 0.338 4.673 4.340 -0.008 0.000 0.202 139 L C 1.176 178.125 176.870 0.133 0.000 1.074 139 L CA 0.387 55.220 54.840 -0.011 0.000 0.757 139 L CB -0.212 41.788 42.059 -0.097 0.000 0.918 139 L HN 0.099 nan 8.230 nan 0.000 0.444 145 S N -0.180 115.538 115.700 0.031 0.000 2.616 145 S HA 0.549 5.014 4.470 -0.008 0.000 0.277 145 S C 0.741 175.291 174.600 -0.084 0.000 1.234 145 S CA -0.283 57.900 58.200 -0.029 0.000 1.028 145 S CB 1.703 64.897 63.200 -0.009 0.000 0.988 145 S HN 0.726 nan 8.310 nan 0.000 0.522 146 A N 1.016 123.656 122.820 -0.300 0.000 1.911 146 A HA 0.427 4.742 4.320 -0.008 0.000 0.212 146 A C 0.420 177.929 177.584 -0.124 0.000 1.189 146 A CA 0.582 52.329 52.037 -0.482 0.000 0.639 146 A CB -0.371 17.905 19.000 -1.206 0.000 0.839 146 A HN 0.785 nan 8.150 nan 0.000 0.449 147 L N -0.779 120.417 121.223 -0.045 0.000 2.464 147 L HA 0.728 5.063 4.340 -0.008 0.000 0.266 147 L C -1.249 175.707 176.870 0.143 0.000 0.965 147 L CA -0.283 54.606 54.840 0.082 0.000 0.833 147 L CB 1.735 43.857 42.059 0.105 0.000 1.296 147 L HN 0.271 nan 8.230 nan 0.000 0.405 148 M N 6.218 125.927 119.600 0.182 0.000 2.224 148 M HA 0.559 5.034 4.480 -0.008 0.000 0.281 148 M C -1.608 174.815 176.300 0.204 0.000 1.025 148 M CA -0.403 54.973 55.300 0.127 0.000 0.954 148 M CB 1.980 34.618 32.600 0.063 0.000 1.639 148 M HN 0.618 nan 8.290 nan 0.000 0.461 149 F N 0.685 120.620 119.950 -0.024 0.000 2.685 149 F HA 0.617 5.139 4.527 -0.008 0.000 0.315 149 F C -0.675 175.027 175.800 -0.164 0.000 1.126 149 F CA -1.378 56.564 58.000 -0.097 0.000 0.950 149 F CB 0.764 39.786 39.000 0.038 0.000 1.360 149 F HN 0.466 nan 8.300 nan 0.000 0.469 150 N N 1.597 120.127 118.700 -0.284 0.000 2.440 150 N HA 0.112 4.847 4.740 -0.008 0.000 0.265 150 N C -0.012 175.355 175.510 -0.238 0.000 1.239 150 N CA 0.108 52.938 53.050 -0.368 0.000 0.909 150 N CB 0.590 38.722 38.487 -0.591 0.000 1.066 150 N HN 0.844 nan 8.380 nan 0.000 0.474 151 L N 2.156 123.240 121.223 -0.232 0.000 2.585 151 L HA 0.088 4.423 4.340 -0.008 0.000 0.226 151 L C 1.355 178.228 176.870 0.005 0.000 1.113 151 L CA 0.107 54.856 54.840 -0.150 0.000 0.876 151 L CB 0.063 41.983 42.059 -0.232 0.000 1.072 151 L HN 0.535 nan 8.230 nan 0.000 0.468 152 Q N -0.084 119.730 119.800 0.022 0.000 2.212 152 Q HA 0.063 4.398 4.340 -0.008 0.000 0.199 152 Q C 0.370 176.452 176.000 0.136 0.000 0.950 152 Q CA 0.745 56.585 55.803 0.062 0.000 0.863 152 Q CB 0.191 28.953 28.738 0.041 0.000 0.944 152 Q HN 0.271 nan 8.270 nan 0.000 0.465 153 E N 1.961 122.304 120.200 0.239 0.000 2.174 153 E HA 0.120 4.465 4.350 -0.008 0.000 0.282 153 E C -1.655 175.203 176.600 0.429 0.000 0.992 153 E CA -2.072 54.529 56.400 0.335 0.000 0.803 153 E CB 1.434 31.431 29.700 0.496 0.000 1.090 153 E HN -0.012 nan 8.360 nan 0.000 0.396 154 P HA -0.173 nan 4.420 nan 0.000 0.225 154 P C 1.269 178.882 177.300 0.522 0.000 1.148 154 P CA 0.794 64.143 63.100 0.414 0.000 0.779 154 P CB 0.081 32.022 31.700 0.401 0.000 0.780 155 Y N -0.016 120.371 120.300 0.144 0.000 2.465 155 Y HA -0.147 4.398 4.550 -0.009 0.000 0.289 155 Y C 1.614 177.548 175.900 0.057 0.000 1.150 155 Y CA 1.356 59.465 58.100 0.015 0.000 1.293 155 Y CB -0.801 37.461 38.460 -0.331 0.000 0.977 155 Y HN -0.222 nan 8.280 nan 0.000 0.556 156 F N -1.652 118.526 119.950 0.380 0.000 2.530 156 F HA -0.003 4.519 4.527 -0.009 0.000 0.292 156 F C 2.248 178.225 175.800 0.294 0.000 1.109 156 F CA 1.290 59.480 58.000 0.318 0.000 1.450 156 F CB -0.334 38.996 39.000 0.550 0.000 1.114 156 F HN -0.155 nan 8.300 nan 0.000 0.560 157 T N -0.594 114.284 114.554 0.540 0.000 3.051 157 T HA -0.123 4.222 4.350 -0.008 0.000 0.255 157 T C 1.822 176.673 174.700 0.253 0.000 1.085 157 T CA 0.185 62.517 62.100 0.386 0.000 1.109 157 T CB -0.290 68.792 68.868 0.357 0.000 0.921 157 T HN 0.404 nan 8.240 nan 0.000 0.488 158 W N 3.479 124.870 121.300 0.152 0.000 2.301 158 W HA -0.176 4.479 4.660 -0.009 0.000 0.325 158 W C -1.205 175.305 176.519 -0.016 0.000 1.250 158 W CA 1.807 59.222 57.345 0.116 0.000 1.261 158 W CB -1.227 28.394 29.460 0.268 0.000 1.157 158 W HN 0.188 nan 8.180 nan 0.000 0.473 159 P HA -0.256 nan 4.420 nan 0.000 0.217 159 P C 2.067 179.245 177.300 -0.203 0.000 1.148 159 P CA 1.773 64.815 63.100 -0.097 0.000 0.834 159 P CB -0.581 31.129 31.700 0.016 0.000 0.783 160 L N -0.788 120.268 121.223 -0.278 0.000 2.007 160 L HA -0.105 4.230 4.340 -0.008 0.000 0.205 160 L C 2.739 179.321 176.870 -0.480 0.000 1.073 160 L CA 1.497 56.011 54.840 -0.544 0.000 0.744 160 L CB -0.713 40.862 42.059 -0.806 0.000 0.898 160 L HN -0.149 nan 8.230 nan 0.000 0.435 161 I N 0.100 120.399 120.570 -0.450 0.000 2.151 161 I HA -0.345 3.820 4.170 -0.008 0.000 0.243 161 I C 2.797 178.567 176.117 -0.580 0.000 1.080 161 I CA 1.366 62.377 61.300 -0.481 0.000 1.339 161 I CB -0.537 37.173 38.000 -0.484 0.000 1.039 161 I HN 0.342 nan 8.210 nan 0.000 0.409 162 A N 0.752 123.069 122.820 -0.839 0.000 1.865 162 A HA -0.220 4.095 4.320 -0.008 0.000 0.217 162 A C 2.572 179.969 177.584 -0.312 0.000 1.191 162 A CA 2.106 53.720 52.037 -0.705 0.000 0.623 162 A CB -1.043 17.470 19.000 -0.813 0.000 0.826 162 A HN 0.461 nan 8.150 nan 0.000 0.444 163 A N -0.072 122.618 122.820 -0.217 0.000 1.865 163 A HA -0.395 3.920 4.320 -0.008 0.000 0.244 163 A C 1.692 179.256 177.584 -0.033 0.000 1.984 163 A CA 2.834 54.837 52.037 -0.057 0.000 0.785 163 A CB -1.212 17.826 19.000 0.063 0.000 0.849 163 A HN 0.521 nan 8.150 nan 0.000 0.501 164 D N -2.094 118.305 120.400 -0.001 0.000 2.336 164 D HA 0.385 5.020 4.640 -0.008 0.000 0.228 164 D C 0.844 177.120 176.300 -0.039 0.000 1.120 164 D CA 1.290 55.268 54.000 -0.038 0.000 0.839 164 D CB -0.172 40.603 40.800 -0.041 0.000 0.932 164 D HN 0.902 nan 8.370 nan 0.000 0.509 165 G N -1.167 107.604 108.800 -0.049 0.000 2.173 165 G HA2 -0.068 3.887 3.960 -0.008 0.000 0.142 165 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.142 165 G C 0.642 175.536 174.900 -0.010 0.000 1.019 165 G CA -0.320 44.777 45.100 -0.005 0.000 0.699 165 G HN 0.515 nan 8.290 nan 0.000 0.495 166 G N -0.211 108.501 108.800 -0.147 0.000 2.537 166 G HA2 0.783 4.738 3.960 -0.008 0.000 0.273 166 G HA3 0.783 4.738 3.960 -0.008 0.000 0.273 166 G C -0.422 174.432 174.900 -0.076 0.000 1.189 166 G CA 0.014 44.977 45.100 -0.228 0.000 0.881 166 G HN 1.633 nan 8.290 nan 0.000 0.535 167 Y N -2.714 117.610 120.300 0.040 0.000 2.604 167 Y HA 0.695 5.240 4.550 -0.008 0.000 0.331 167 Y C 0.380 176.450 175.900 0.283 0.000 1.158 167 Y CA -0.913 57.313 58.100 0.210 0.000 1.056 167 Y CB 0.429 38.962 38.460 0.121 0.000 1.330 167 Y HN 0.807 nan 8.280 nan 0.000 0.457 168 A N 1.925 124.979 122.820 0.390 0.000 2.618 168 A HA 0.411 4.727 4.320 -0.008 0.000 0.199 168 A C -0.412 177.083 177.584 -0.149 0.000 1.666 168 A CA 0.544 52.419 52.037 -0.270 0.000 0.621 168 A CB -0.581 17.835 19.000 -0.973 0.000 1.172 168 A HN 0.588 nan 8.150 nan 0.000 0.489 169 F N 0.052 120.072 119.950 0.117 0.000 2.415 169 F HA 0.485 5.006 4.527 -0.009 0.000 0.348 169 F C 0.312 176.324 175.800 0.354 0.000 1.119 169 F CA -0.900 57.232 58.000 0.220 0.000 1.069 169 F CB 1.136 40.155 39.000 0.031 0.000 1.124 169 F HN 0.204 nan 8.300 nan 0.000 0.472 170 K N 2.781 123.449 120.400 0.446 0.000 2.466 170 K HA -0.088 4.227 4.320 -0.008 0.000 0.278 170 K C -1.258 175.535 176.600 0.323 0.000 1.048 170 K CA 0.253 56.628 56.287 0.147 0.000 1.088 170 K CB -0.183 32.345 32.500 0.047 0.000 0.884 170 K HN 0.499 nan 8.250 nan 0.000 0.478 171 Y N 3.817 124.136 120.300 0.030 0.000 2.535 171 Y HA 0.236 4.781 4.550 -0.008 0.000 0.349 171 Y C -0.644 175.144 175.900 -0.187 0.000 0.992 171 Y CA -1.062 56.911 58.100 -0.212 0.000 1.248 171 Y CB 0.622 38.920 38.460 -0.270 0.000 1.124 171 Y HN 0.658 nan 8.280 nan 0.000 0.520 172 E N 6.711 126.721 120.200 -0.317 0.000 2.136 172 E HA 0.154 4.499 4.350 -0.008 0.000 0.246 172 E C -0.425 175.878 176.600 -0.494 0.000 1.017 172 E CA -0.245 55.962 56.400 -0.322 0.000 0.883 172 E CB -0.636 28.982 29.700 -0.136 0.000 1.199 172 E HN 0.654 nan 8.360 nan 0.000 0.447 173 N N 2.823 121.104 118.700 -0.699 0.000 2.717 173 N HA -0.321 4.414 4.740 -0.008 0.000 0.298 173 N C 0.732 175.968 175.510 -0.457 0.000 1.128 173 N CA 0.891 53.583 53.050 -0.597 0.000 0.778 173 N CB -1.066 37.240 38.487 -0.301 0.000 0.972 173 N HN 0.741 nan 8.380 nan 0.000 0.573 174 G N 0.436 108.901 108.800 -0.558 0.000 2.279 174 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.223 174 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.223 174 G C -0.103 174.761 174.900 -0.060 0.000 1.015 174 G CA 0.587 45.586 45.100 -0.168 0.000 0.621 174 G HN 0.722 nan 8.290 nan 0.000 0.506 175 K N -0.708 119.593 120.400 -0.164 0.000 2.395 175 K HA 0.694 5.009 4.320 -0.008 0.000 0.247 175 K C -1.593 175.006 176.600 -0.000 0.000 0.973 175 K CA -0.907 55.379 56.287 -0.002 0.000 0.828 175 K CB 1.940 34.443 32.500 0.005 0.000 1.272 175 K HN 0.077 nan 8.250 nan 0.000 0.439 176 Y N 0.702 121.118 120.300 0.194 0.000 2.328 176 Y HA 0.102 4.647 4.550 -0.009 0.000 0.333 176 Y C -0.323 175.658 175.900 0.136 0.000 0.958 176 Y CA -0.888 57.344 58.100 0.220 0.000 1.167 176 Y CB 1.306 39.864 38.460 0.164 0.000 1.151 176 Y HN 0.531 nan 8.280 nan 0.000 0.470 177 D N 4.932 125.502 120.400 0.282 0.000 2.367 177 D HA -0.006 4.629 4.640 -0.008 0.000 0.255 177 D C 1.142 177.613 176.300 0.285 0.000 1.300 177 D CA 0.032 54.161 54.000 0.215 0.000 0.959 177 D CB 0.270 41.169 40.800 0.165 0.000 1.064 177 D HN 0.678 nan 8.370 nan 0.000 0.509 178 I N 0.107 120.811 120.570 0.224 0.000 3.294 178 I HA -0.063 4.102 4.170 -0.008 0.000 0.287 178 I C 1.104 177.415 176.117 0.323 0.000 1.328 178 I CA 0.740 62.193 61.300 0.255 0.000 1.375 178 I CB -0.043 37.969 38.000 0.019 0.000 1.045 178 I HN 0.066 nan 8.210 nan 0.000 0.522 179 K N 0.360 120.915 120.400 0.258 0.000 2.402 179 K HA 0.096 4.411 4.320 -0.008 0.000 0.204 179 K C 0.005 176.729 176.600 0.208 0.000 1.056 179 K CA -0.106 56.306 56.287 0.210 0.000 1.069 179 K CB 0.494 33.081 32.500 0.146 0.000 0.888 179 K HN 0.164 nan 8.250 nan 0.000 0.546 180 D N 1.567 122.123 120.400 0.260 0.000 2.638 180 D HA 0.069 4.704 4.640 -0.008 0.000 0.245 180 D C -1.054 175.467 176.300 0.368 0.000 1.176 180 D CA -0.246 53.921 54.000 0.278 0.000 0.996 180 D CB 0.384 41.346 40.800 0.271 0.000 1.012 180 D HN -0.230 nan 8.370 nan 0.000 0.515 181 V N 2.196 122.229 119.914 0.199 0.000 2.408 181 V HA 0.437 4.552 4.120 -0.008 0.000 0.267 181 V C 1.473 177.456 176.094 -0.185 0.000 1.047 181 V CA -0.428 61.899 62.300 0.045 0.000 0.937 181 V CB 1.447 33.263 31.823 -0.012 0.000 0.999 181 V HN 0.551 nan 8.190 nan 0.000 0.472 182 G N 3.479 111.854 108.800 -0.708 0.000 3.782 182 G HA2 0.281 4.236 3.960 -0.008 0.000 0.288 182 G HA3 0.281 4.236 3.960 -0.008 0.000 0.288 182 G C 0.725 175.312 174.900 -0.521 0.000 1.300 182 G CA -0.058 44.339 45.100 -1.171 0.000 1.261 182 G HN 0.564 nan 8.290 nan 0.000 0.591 183 V N 0.373 120.164 119.914 -0.205 0.000 2.878 183 V HA 0.033 4.149 4.120 -0.008 0.000 0.250 183 V C 0.907 176.963 176.094 -0.062 0.000 1.075 183 V CA 1.381 63.663 62.300 -0.031 0.000 1.096 183 V CB 0.158 32.004 31.823 0.038 0.000 0.724 183 V HN 0.657 nan 8.190 nan 0.000 0.467 184 D N 1.121 121.471 120.400 -0.084 0.000 2.464 184 D HA 0.347 4.982 4.640 -0.008 0.000 0.243 184 D C -0.776 175.483 176.300 -0.069 0.000 1.104 184 D CA -0.273 53.691 54.000 -0.059 0.000 0.883 184 D CB 0.946 41.727 40.800 -0.032 0.000 1.050 184 D HN 0.538 nan 8.370 nan 0.000 0.524 185 N N -0.039 118.617 118.700 -0.072 0.000 3.046 185 N HA 0.378 5.113 4.740 -0.008 0.000 0.243 185 N C 0.619 176.103 175.510 -0.044 0.000 1.452 185 N CA -0.312 52.704 53.050 -0.057 0.000 0.882 185 N CB 0.960 39.398 38.487 -0.082 0.000 1.425 185 N HN 0.049 nan 8.380 nan 0.000 0.517 186 A N 0.656 123.461 122.820 -0.024 0.000 1.881 186 A HA -0.122 4.193 4.320 -0.008 0.000 0.219 186 A C 2.042 179.615 177.584 -0.017 0.000 1.215 186 A CA 2.891 54.920 52.037 -0.013 0.000 0.648 186 A CB -1.993 17.003 19.000 -0.007 0.000 0.832 186 A HN 1.003 nan 8.150 nan 0.000 0.455 187 G N -0.971 107.812 108.800 -0.028 0.000 2.513 187 G HA2 -0.103 3.852 3.960 -0.008 0.000 0.219 187 G HA3 -0.103 3.852 3.960 -0.008 0.000 0.219 187 G C 1.780 176.640 174.900 -0.067 0.000 1.160 187 G CA 2.063 47.142 45.100 -0.036 0.000 0.767 187 G HN 1.048 nan 8.290 nan 0.000 0.571 188 A N 0.404 123.159 122.820 -0.108 0.000 1.897 188 A HA 0.078 4.393 4.320 -0.008 0.000 0.215 188 A C 2.311 179.843 177.584 -0.087 0.000 1.181 188 A CA 1.903 53.855 52.037 -0.142 0.000 0.620 188 A CB -0.333 18.584 19.000 -0.138 0.000 0.821 188 A HN 0.375 nan 8.150 nan 0.000 0.443 189 K N -0.229 120.141 120.400 -0.049 0.000 2.032 189 K HA -0.131 4.184 4.320 -0.008 0.000 0.209 189 K C 2.286 178.886 176.600 -0.001 0.000 1.048 189 K CA 1.271 57.543 56.287 -0.024 0.000 0.927 189 K CB -0.347 32.147 32.500 -0.011 0.000 0.712 189 K HN 0.439 nan 8.250 nan 0.000 0.441 190 A N 0.953 123.794 122.820 0.036 0.000 1.933 190 A HA -0.095 4.220 4.320 -0.008 0.000 0.218 190 A C 2.348 179.997 177.584 0.108 0.000 1.175 190 A CA 1.956 54.073 52.037 0.134 0.000 0.628 190 A CB -0.954 18.162 19.000 0.193 0.000 0.814 190 A HN 0.457 nan 8.150 nan 0.000 0.444 191 G N -0.630 108.140 108.800 -0.049 0.000 2.396 191 G HA2 -0.011 3.944 3.960 -0.008 0.000 0.214 191 G HA3 -0.011 3.944 3.960 -0.008 0.000 0.214 191 G C 1.451 176.160 174.900 -0.317 0.000 1.166 191 G CA 0.998 45.859 45.100 -0.398 0.000 0.793 191 G HN 0.394 nan 8.290 nan 0.000 0.533 192 L N 1.030 122.154 121.223 -0.165 0.000 2.056 192 L HA 0.044 4.379 4.340 -0.008 0.000 0.207 192 L C 2.989 179.816 176.870 -0.072 0.000 1.078 192 L CA 2.158 56.934 54.840 -0.107 0.000 0.749 192 L CB -0.891 41.131 42.059 -0.063 0.000 0.901 192 L HN 0.169 nan 8.230 nan 0.000 0.433 193 T N -0.578 113.956 114.554 -0.034 0.000 2.699 193 T HA -0.269 4.076 4.350 -0.008 0.000 0.268 193 T C 1.644 176.351 174.700 0.012 0.000 1.036 193 T CA 2.007 64.109 62.100 0.003 0.000 1.147 193 T CB -0.570 68.324 68.868 0.044 0.000 0.862 193 T HN 0.360 nan 8.240 nan 0.000 0.446 194 F N 1.395 121.241 119.950 -0.174 0.000 2.075 194 F HA -0.029 4.493 4.527 -0.008 0.000 0.297 194 F C 2.131 177.817 175.800 -0.191 0.000 1.113 194 F CA 1.029 58.906 58.000 -0.204 0.000 1.218 194 F CB -0.542 38.176 39.000 -0.470 0.000 0.984 194 F HN 0.026 nan 8.300 nan 0.000 0.472 195 L N -0.304 120.838 121.223 -0.136 0.000 2.081 195 L HA -0.241 4.094 4.340 -0.008 0.000 0.212 195 L C 2.218 179.000 176.870 -0.146 0.000 1.080 195 L CA 1.389 56.134 54.840 -0.158 0.000 0.754 195 L CB -0.454 41.548 42.059 -0.094 0.000 0.893 195 L HN 0.104 nan 8.230 nan 0.000 0.433 196 V N -0.216 119.631 119.914 -0.112 0.000 2.548 196 V HA -0.248 3.867 4.120 -0.008 0.000 0.249 196 V C 2.020 178.058 176.094 -0.093 0.000 1.055 196 V CA 1.780 64.031 62.300 -0.081 0.000 1.065 196 V CB -0.439 31.355 31.823 -0.049 0.000 0.681 196 V HN 0.470 nan 8.190 nan 0.000 0.462 197 D N -0.109 120.208 120.400 -0.139 0.000 2.097 197 D HA -0.117 4.518 4.640 -0.008 0.000 0.197 197 D C 2.017 178.235 176.300 -0.137 0.000 0.984 197 D CA 0.802 54.725 54.000 -0.130 0.000 0.826 197 D CB -0.366 40.339 40.800 -0.158 0.000 0.973 197 D HN 0.179 nan 8.370 nan 0.000 0.460 198 L N 0.881 121.928 121.223 -0.293 0.000 2.034 198 L HA -0.203 4.133 4.340 -0.008 0.000 0.217 198 L C 2.263 179.137 176.870 0.006 0.000 1.077 198 L CA 1.385 56.112 54.840 -0.188 0.000 0.769 198 L CB -0.743 41.183 42.059 -0.222 0.000 0.890 198 L HN 0.114 nan 8.230 nan 0.000 0.435 199 I N -1.074 119.467 120.570 -0.047 0.000 2.130 199 I HA -0.289 3.876 4.170 -0.008 0.000 0.234 199 I C 2.199 178.301 176.117 -0.024 0.000 1.067 199 I CA 1.083 62.362 61.300 -0.034 0.000 1.339 199 I CB -0.415 37.553 38.000 -0.053 0.000 1.073 199 I HN 0.129 nan 8.210 nan 0.000 0.405 200 K N 0.654 121.038 120.400 -0.027 0.000 2.442 200 K HA -0.156 4.159 4.320 -0.008 0.000 0.199 200 K C 1.150 177.744 176.600 -0.010 0.000 1.044 200 K CA 0.818 57.092 56.287 -0.020 0.000 0.941 200 K CB -0.394 32.095 32.500 -0.018 0.000 0.759 200 K HN 0.355 nan 8.250 nan 0.000 0.472 201 N N 0.725 119.438 118.700 0.021 0.000 2.320 201 N HA 0.024 4.759 4.740 -0.008 0.000 0.237 201 N C -0.432 174.998 175.510 -0.132 0.000 1.129 201 N CA 0.031 53.106 53.050 0.043 0.000 0.854 201 N CB 0.255 38.882 38.487 0.234 0.000 1.083 201 N HN 0.040 nan 8.380 nan 0.000 0.504 202 K N -0.778 119.552 120.400 -0.116 0.000 3.495 202 K HA -0.258 4.057 4.320 -0.008 0.000 0.315 202 K C 0.287 176.758 176.600 -0.216 0.000 1.301 202 K CA 1.299 57.482 56.287 -0.172 0.000 0.985 202 K CB -1.221 31.159 32.500 -0.200 0.000 1.244 202 K HN 0.521 nan 8.250 nan 0.000 0.433 203 H N -0.829 118.209 119.070 -0.055 0.000 2.428 203 H HA 0.154 4.705 4.556 -0.008 0.000 0.296 203 H C 1.018 176.309 175.328 -0.062 0.000 1.062 203 H CA 1.239 57.251 56.048 -0.061 0.000 1.350 203 H CB 0.171 29.890 29.762 -0.071 0.000 1.403 203 H HN 0.118 nan 8.280 nan 0.000 0.533 204 M N 0.969 120.590 119.600 0.035 0.000 2.550 204 M HA 0.217 4.692 4.480 -0.008 0.000 0.292 204 M C -1.093 175.179 176.300 -0.047 0.000 1.221 204 M CA -1.106 54.185 55.300 -0.015 0.000 0.873 204 M CB 2.474 35.059 32.600 -0.024 0.000 1.727 204 M HN 0.111 nan 8.290 nan 0.000 0.459 205 N N 1.254 119.916 118.700 -0.064 0.000 2.419 205 N HA 0.411 5.146 4.740 -0.008 0.000 0.277 205 N C 0.227 175.689 175.510 -0.081 0.000 1.006 205 N CA -0.470 52.542 53.050 -0.064 0.000 0.923 205 N CB 1.353 39.807 38.487 -0.054 0.000 1.140 205 N HN 0.766 nan 8.380 nan 0.000 0.488 206 A N 1.736 124.516 122.820 -0.067 0.000 2.024 206 A HA -0.177 4.138 4.320 -0.008 0.000 0.220 206 A C 0.732 178.277 177.584 -0.065 0.000 1.164 206 A CA 1.228 53.225 52.037 -0.067 0.000 0.643 206 A CB -0.287 18.684 19.000 -0.048 0.000 0.806 206 A HN 0.688 nan 8.150 nan 0.000 0.451 207 D N 0.178 120.544 120.400 -0.056 0.000 2.370 207 D HA 0.089 4.724 4.640 -0.008 0.000 0.230 207 D C -0.201 176.065 176.300 -0.057 0.000 1.143 207 D CA 0.314 54.286 54.000 -0.046 0.000 0.834 207 D CB -0.195 40.586 40.800 -0.031 0.000 0.944 207 D HN 0.223 nan 8.370 nan 0.000 0.504 208 T N 2.361 116.862 114.554 -0.090 0.000 2.814 208 T HA 0.197 4.542 4.350 -0.008 0.000 0.297 208 T C 0.280 174.915 174.700 -0.108 0.000 0.956 208 T CA -0.475 61.561 62.100 -0.107 0.000 1.123 208 T CB 1.226 69.998 68.868 -0.160 0.000 0.902 208 T HN 0.184 nan 8.240 nan 0.000 0.528 209 D N 1.745 122.105 120.400 -0.066 0.000 2.553 209 D HA 0.130 4.765 4.640 -0.008 0.000 0.249 209 D C 0.932 177.223 176.300 -0.016 0.000 1.062 209 D CA -0.922 53.060 54.000 -0.029 0.000 1.085 209 D CB 0.863 41.674 40.800 0.018 0.000 1.350 209 D HN 0.339 nan 8.370 nan 0.000 0.575 210 Y N 1.235 121.472 120.300 -0.106 0.000 2.040 210 Y HA -0.336 4.209 4.550 -0.009 0.000 0.275 210 Y C 2.563 178.449 175.900 -0.023 0.000 1.171 210 Y CA 2.991 61.037 58.100 -0.089 0.000 1.123 210 Y CB -0.431 38.015 38.460 -0.023 0.000 0.963 210 Y HN 0.403 nan 8.280 nan 0.000 0.493 211 S N 0.649 116.499 115.700 0.249 0.000 2.359 211 S HA -0.278 4.187 4.470 -0.008 0.000 0.223 211 S C 2.040 176.667 174.600 0.046 0.000 1.039 211 S CA 1.959 60.257 58.200 0.165 0.000 1.042 211 S CB -0.854 62.428 63.200 0.136 0.000 0.915 211 S HN 0.519 nan 8.310 nan 0.000 0.439 212 I N 2.139 122.719 120.570 0.017 0.000 2.099 212 I HA -0.247 3.918 4.170 -0.008 0.000 0.239 212 I C 2.888 178.990 176.117 -0.025 0.000 1.066 212 I CA 1.300 62.597 61.300 -0.006 0.000 1.324 212 I CB -0.760 37.230 38.000 -0.017 0.000 1.037 212 I HN 0.311 nan 8.210 nan 0.000 0.401 213 A N 0.080 122.862 122.820 -0.064 0.000 1.940 213 A HA -0.283 4.032 4.320 -0.008 0.000 0.219 213 A C 2.315 179.866 177.584 -0.054 0.000 1.176 213 A CA 2.085 54.083 52.037 -0.065 0.000 0.631 213 A CB -0.681 18.249 19.000 -0.116 0.000 0.814 213 A HN 0.541 nan 8.150 nan 0.000 0.446 214 E N -0.352 119.771 120.200 -0.129 0.000 2.028 214 E HA -0.084 4.261 4.350 -0.008 0.000 0.191 214 E C 2.298 178.911 176.600 0.023 0.000 0.988 214 E CA 0.903 57.247 56.400 -0.095 0.000 0.799 214 E CB -0.265 29.344 29.700 -0.152 0.000 0.755 214 E HN 0.521 nan 8.360 nan 0.000 0.447 215 A N 1.528 124.360 122.820 0.020 0.000 1.873 215 A HA -0.236 4.079 4.320 -0.008 0.000 0.218 215 A C 2.416 180.014 177.584 0.023 0.000 1.193 215 A CA 2.369 54.423 52.037 0.027 0.000 0.629 215 A CB -1.063 17.952 19.000 0.024 0.000 0.826 215 A HN 0.436 nan 8.150 nan 0.000 0.447 216 A N -1.128 121.708 122.820 0.027 0.000 1.849 216 A HA -0.143 4.172 4.320 -0.008 0.000 0.217 216 A C 2.123 179.729 177.584 0.036 0.000 1.202 216 A CA 1.875 53.928 52.037 0.028 0.000 0.629 216 A CB -0.980 18.041 19.000 0.035 0.000 0.834 216 A HN 0.833 nan 8.150 nan 0.000 0.447 217 F N 1.341 121.269 119.950 -0.037 0.000 2.161 217 F HA -0.200 4.321 4.527 -0.010 0.000 0.300 217 F C 2.148 177.926 175.800 -0.036 0.000 1.089 217 F CA 2.006 59.986 58.000 -0.032 0.000 1.282 217 F CB -0.189 38.782 39.000 -0.048 0.000 1.010 217 F HN 0.239 nan 8.300 nan 0.000 0.485 218 N N 0.597 119.293 118.700 -0.007 0.000 2.142 218 N HA -0.149 4.586 4.740 -0.008 0.000 0.186 218 N C 1.782 177.219 175.510 -0.122 0.000 1.023 218 N CA 1.330 54.341 53.050 -0.064 0.000 0.852 218 N CB -0.255 38.247 38.487 0.026 0.000 0.998 218 N HN 0.399 nan 8.380 nan 0.000 0.424 219 K N -0.170 120.179 120.400 -0.086 0.000 2.057 219 K HA -0.020 4.295 4.320 -0.008 0.000 0.206 219 K C 0.919 177.449 176.600 -0.117 0.000 1.050 219 K CA 1.081 57.323 56.287 -0.074 0.000 0.935 219 K CB 0.088 32.563 32.500 -0.041 0.000 0.715 219 K HN 0.306 nan 8.250 nan 0.000 0.439 220 G N 1.788 110.486 108.800 -0.170 0.000 2.155 220 G HA2 -0.152 3.803 3.960 -0.008 0.000 0.135 220 G HA3 -0.152 3.803 3.960 -0.008 0.000 0.135 220 G C -0.070 174.768 174.900 -0.104 0.000 1.023 220 G CA 0.085 45.070 45.100 -0.193 0.000 0.688 220 G HN 0.456 nan 8.290 nan 0.000 0.499 221 E N -0.186 119.973 120.200 -0.068 0.000 2.451 221 E HA 0.391 4.736 4.350 -0.008 0.000 0.194 221 E C 0.457 177.064 176.600 0.012 0.000 1.027 221 E CA 0.303 56.692 56.400 -0.019 0.000 0.914 221 E CB 1.006 30.700 29.700 -0.010 0.000 1.054 221 E HN 0.278 nan 8.360 nan 0.000 0.461 222 T N -1.098 113.468 114.554 0.020 0.000 3.012 222 T HA 0.460 4.805 4.350 -0.008 0.000 0.330 222 T C -0.088 174.690 174.700 0.130 0.000 1.321 222 T CA 0.042 62.192 62.100 0.083 0.000 1.067 222 T CB 1.622 70.560 68.868 0.117 0.000 1.235 222 T HN 0.018 nan 8.240 nan 0.000 0.479 223 A N 4.124 127.055 122.820 0.185 0.000 1.935 223 A HA 0.470 4.785 4.320 -0.008 0.000 0.214 223 A C 0.832 178.679 177.584 0.439 0.000 1.178 223 A CA 0.719 52.913 52.037 0.263 0.000 0.640 223 A CB -0.143 19.040 19.000 0.304 0.000 0.825 223 A HN 0.725 nan 8.150 nan 0.000 0.447 224 M N -1.437 118.367 119.600 0.340 0.000 2.591 224 M HA 0.525 5.000 4.480 -0.008 0.000 0.306 224 M C -0.546 175.811 176.300 0.095 0.000 1.190 224 M CA -0.245 55.199 55.300 0.240 0.000 0.889 224 M CB 2.465 35.135 32.600 0.117 0.000 1.728 224 M HN 0.093 nan 8.290 nan 0.000 0.458 225 T N 1.446 115.911 114.554 -0.148 0.000 2.816 225 T HA 0.777 5.122 4.350 -0.008 0.000 0.299 225 T C -1.870 172.732 174.700 -0.163 0.000 1.230 225 T CA -0.586 61.416 62.100 -0.163 0.000 1.007 225 T CB 1.419 70.075 68.868 -0.353 0.000 1.289 225 T HN 0.599 nan 8.240 nan 0.000 0.508 226 I N 3.609 124.140 120.570 -0.065 0.000 2.439 226 I HA 0.546 4.711 4.170 -0.008 0.000 0.285 226 I C -0.468 175.702 176.117 0.089 0.000 1.021 226 I CA -0.797 60.474 61.300 -0.049 0.000 1.091 226 I CB 1.719 39.626 38.000 -0.155 0.000 1.242 226 I HN 0.470 nan 8.210 nan 0.000 0.439 227 N N 2.931 121.623 118.700 -0.014 0.000 2.823 227 N HA 0.501 5.236 4.740 -0.008 0.000 0.251 227 N C -0.581 174.660 175.510 -0.449 0.000 1.392 227 N CA -0.305 52.705 53.050 -0.067 0.000 0.864 227 N CB 2.439 40.801 38.487 -0.208 0.000 1.481 227 N HN 0.643 nan 8.380 nan 0.000 0.508 228 G N 0.303 108.405 108.800 -1.164 0.000 2.563 228 G HA2 0.318 4.273 3.960 -0.008 0.000 0.283 228 G HA3 0.318 4.273 3.960 -0.008 0.000 0.283 228 G C -1.722 172.242 174.900 -1.561 0.000 1.309 228 G CA -0.871 43.273 45.100 -1.593 0.000 1.022 228 G HN 0.406 nan 8.290 nan 0.000 0.501 229 P HA -0.109 nan 4.420 nan 0.000 0.219 229 P C 1.364 177.913 177.300 -1.252 0.000 1.146 229 P CA 1.540 63.545 63.100 -1.825 0.000 0.808 229 P CB -0.015 31.082 31.700 -1.004 0.000 0.779 230 W N -0.100 120.880 121.300 -0.533 0.000 2.374 230 W HA 0.003 4.659 4.660 -0.007 0.000 0.288 230 W C 1.999 178.416 176.519 -0.169 0.000 1.218 230 W CA 0.878 58.061 57.345 -0.270 0.000 1.245 230 W CB -1.812 27.557 29.460 -0.151 0.000 1.126 230 W HN -0.151 nan 8.180 nan 0.000 0.545 231 A N 0.791 123.317 122.820 -0.490 0.000 2.015 231 A HA -0.100 4.215 4.320 -0.008 0.000 0.219 231 A C 1.666 179.230 177.584 -0.032 0.000 1.163 231 A CA 1.307 53.223 52.037 -0.202 0.000 0.646 231 A CB -1.351 17.447 19.000 -0.336 0.000 0.806 231 A HN 0.465 nan 8.150 nan 0.000 0.448 232 W N 1.448 122.671 121.300 -0.128 0.000 2.331 232 W HA -0.226 4.433 4.660 -0.003 0.000 0.291 232 W C 2.736 179.239 176.519 -0.027 0.000 1.214 232 W CA 1.277 58.564 57.345 -0.098 0.000 1.228 232 W CB -1.668 27.823 29.460 0.050 0.000 1.135 232 W HN 0.579 nan 8.180 nan 0.000 0.537 233 S N 0.530 116.371 115.700 0.235 0.000 2.353 233 S HA -0.266 4.199 4.470 -0.008 0.000 0.222 233 S C 1.557 176.225 174.600 0.113 0.000 1.035 233 S CA 1.637 59.936 58.200 0.164 0.000 1.025 233 S CB -1.303 61.968 63.200 0.118 0.000 0.902 233 S HN 0.450 nan 8.310 nan 0.000 0.440 234 N N 1.512 120.266 118.700 0.090 0.000 2.244 234 N HA 0.091 4.827 4.740 -0.008 0.000 0.183 234 N C 1.754 177.295 175.510 0.052 0.000 1.016 234 N CA 1.308 54.401 53.050 0.071 0.000 0.866 234 N CB -0.412 38.123 38.487 0.080 0.000 0.980 234 N HN 0.472 nan 8.380 nan 0.000 0.430 235 I N 0.967 121.547 120.570 0.016 0.000 2.252 235 I HA -0.205 3.960 4.170 -0.008 0.000 0.245 235 I C 1.422 177.580 176.117 0.068 0.000 1.102 235 I CA 1.032 62.307 61.300 -0.041 0.000 1.385 235 I CB -0.329 37.429 38.000 -0.403 0.000 1.064 235 I HN 0.015 nan 8.210 nan 0.000 0.414 236 D N 0.790 121.273 120.400 0.139 0.000 2.149 236 D HA -0.137 4.498 4.640 -0.008 0.000 0.198 236 D C 1.671 178.035 176.300 0.106 0.000 0.990 236 D CA 1.782 55.890 54.000 0.180 0.000 0.839 236 D CB -0.275 40.633 40.800 0.180 0.000 0.948 236 D HN 0.387 nan 8.370 nan 0.000 0.460 237 T N -2.471 112.132 114.554 0.081 0.000 3.218 237 T HA 0.330 4.675 4.350 -0.008 0.000 0.241 237 T C 0.814 175.541 174.700 0.045 0.000 0.929 237 T CA -0.122 62.013 62.100 0.058 0.000 0.979 237 T CB 0.194 69.094 68.868 0.053 0.000 1.129 237 T HN -0.041 nan 8.240 nan 0.000 0.559 238 S N 0.695 116.421 115.700 0.043 0.000 2.733 238 S HA 0.237 4.702 4.470 -0.008 0.000 0.270 238 S C 0.789 175.399 174.600 0.015 0.000 1.062 238 S CA 0.068 58.281 58.200 0.021 0.000 1.256 238 S CB -0.283 62.924 63.200 0.012 0.000 1.187 238 S HN 0.543 nan 8.310 nan 0.000 0.666 239 K N 0.826 121.248 120.400 0.038 0.000 3.274 239 K HA -0.130 4.185 4.320 -0.008 0.000 0.300 239 K C -0.692 175.924 176.600 0.027 0.000 1.230 239 K CA 0.677 56.983 56.287 0.032 0.000 0.884 239 K CB -1.966 30.541 32.500 0.013 0.000 1.242 239 K HN 0.378 nan 8.250 nan 0.000 0.467 240 V N 1.597 121.536 119.914 0.042 0.000 2.686 240 V HA 0.085 4.200 4.120 -0.008 0.000 0.295 240 V C 0.662 176.830 176.094 0.124 0.000 1.055 240 V CA -0.473 61.840 62.300 0.023 0.000 1.050 240 V CB 1.434 33.215 31.823 -0.070 0.000 0.984 240 V HN 0.257 nan 8.190 nan 0.000 0.482 241 N N 4.070 122.797 118.700 0.045 0.000 2.439 241 N HA 0.296 5.031 4.740 -0.008 0.000 0.249 241 N C -1.084 174.447 175.510 0.034 0.000 1.003 241 N CA -0.234 52.819 53.050 0.004 0.000 0.942 241 N CB 0.694 39.155 38.487 -0.042 0.000 1.115 241 N HN 0.638 nan 8.380 nan 0.000 0.505 242 Y N 0.413 120.642 120.300 -0.118 0.000 2.609 242 Y HA 0.846 5.394 4.550 -0.003 0.000 0.342 242 Y C -0.247 175.438 175.900 -0.359 0.000 1.058 242 Y CA -1.433 56.560 58.100 -0.178 0.000 1.055 242 Y CB 0.851 39.357 38.460 0.076 0.000 1.292 242 Y HN 0.330 nan 8.280 nan 0.000 0.476 243 G N 0.402 108.803 108.800 -0.666 0.000 2.563 243 G HA2 0.581 4.536 3.960 -0.008 0.000 0.302 243 G HA3 0.581 4.536 3.960 -0.008 0.000 0.302 243 G C -2.164 172.614 174.900 -0.204 0.000 1.301 243 G CA -1.159 43.567 45.100 -0.624 0.000 0.965 243 G HN 0.668 nan 8.290 nan 0.000 0.480 244 V N 0.970 120.850 119.914 -0.057 0.000 2.357 244 V HA 0.703 4.818 4.120 -0.008 0.000 0.284 244 V C 0.336 176.500 176.094 0.116 0.000 1.018 244 V CA -0.449 61.890 62.300 0.064 0.000 0.841 244 V CB 0.974 32.758 31.823 -0.065 0.000 0.991 244 V HN 0.907 nan 8.190 nan 0.000 0.437 245 T N 3.225 117.877 114.554 0.164 0.000 2.864 245 T HA 0.624 4.969 4.350 -0.008 0.000 0.289 245 T C -0.288 174.425 174.700 0.022 0.000 1.082 245 T CA -0.404 61.742 62.100 0.077 0.000 1.009 245 T CB 1.908 70.796 68.868 0.034 0.000 1.234 245 T HN 0.306 nan 8.240 nan 0.000 0.526 246 V N 2.882 122.789 119.914 -0.011 0.000 2.928 246 V HA 0.150 4.265 4.120 -0.008 0.000 0.307 246 V C 0.890 176.955 176.094 -0.049 0.000 1.105 246 V CA 0.096 62.384 62.300 -0.020 0.000 1.223 246 V CB -0.050 31.754 31.823 -0.030 0.000 0.930 246 V HN 0.676 nan 8.190 nan 0.000 0.499 247 L N 5.089 126.290 121.223 -0.038 0.000 2.453 247 L HA 0.309 4.644 4.340 -0.008 0.000 0.261 247 L C -2.013 174.800 176.870 -0.095 0.000 1.179 247 L CA -1.483 53.314 54.840 -0.071 0.000 0.813 247 L CB 0.579 42.641 42.059 0.005 0.000 1.110 247 L HN 0.493 nan 8.230 nan 0.000 0.466 248 P HA 0.064 nan 4.420 nan 0.000 0.272 248 P C -0.855 176.473 177.300 0.046 0.000 1.223 248 P CA -0.400 62.565 63.100 -0.225 0.000 0.784 248 P CB 0.434 31.742 31.700 -0.652 0.000 0.923 249 T N -0.604 113.996 114.554 0.076 0.000 2.889 249 T HA 0.501 4.846 4.350 -0.008 0.000 0.291 249 T C -0.595 174.257 174.700 0.253 0.000 0.995 249 T CA -0.442 61.737 62.100 0.132 0.000 1.092 249 T CB 0.105 68.989 68.868 0.028 0.000 0.954 249 T HN 0.142 nan 8.240 nan 0.000 0.506 250 F N 2.887 122.872 119.950 0.058 0.000 2.450 250 F HA 0.518 5.039 4.527 -0.009 0.000 0.332 250 F C 0.403 176.133 175.800 -0.116 0.000 1.093 250 F CA -1.532 56.417 58.000 -0.085 0.000 1.003 250 F CB 1.075 39.911 39.000 -0.272 0.000 1.151 250 F HN 0.622 nan 8.300 nan 0.000 0.474 251 K N 4.436 124.201 120.400 -1.058 0.000 3.356 251 K HA -0.201 4.114 4.320 -0.008 0.000 0.270 251 K C 1.053 177.440 176.600 -0.355 0.000 0.901 251 K CA 0.997 56.833 56.287 -0.753 0.000 0.688 251 K CB -1.746 30.213 32.500 -0.902 0.000 1.460 251 K HN 1.300 nan 8.250 nan 0.000 0.458 252 G N -0.930 107.736 108.800 -0.223 0.000 2.412 252 G HA2 -0.379 3.576 3.960 -0.008 0.000 0.252 252 G HA3 -0.379 3.576 3.960 -0.008 0.000 0.252 252 G C 0.138 174.984 174.900 -0.090 0.000 1.038 252 G CA 0.806 45.829 45.100 -0.127 0.000 0.628 252 G HN 0.489 nan 8.290 nan 0.000 0.531 253 Q N 1.763 121.503 119.800 -0.100 0.000 2.256 253 Q HA 0.525 4.860 4.340 -0.008 0.000 0.232 253 Q C -2.439 173.553 176.000 -0.013 0.000 0.965 253 Q CA -1.889 53.881 55.803 -0.055 0.000 0.908 253 Q CB 1.201 29.903 28.738 -0.061 0.000 1.209 253 Q HN 0.411 nan 8.270 nan 0.000 0.489 254 P HA 0.103 nan 4.420 nan 0.000 0.276 254 P C -0.631 176.698 177.300 0.048 0.000 1.244 254 P CA -0.409 62.707 63.100 0.026 0.000 0.801 254 P CB 0.726 32.431 31.700 0.009 0.000 1.006 255 S N 1.258 117.012 115.700 0.089 0.000 2.455 255 S HA 0.122 4.587 4.470 -0.008 0.000 0.278 255 S C 0.229 174.850 174.600 0.035 0.000 1.216 255 S CA -0.309 57.948 58.200 0.095 0.000 1.055 255 S CB -0.436 62.897 63.200 0.221 0.000 0.939 255 S HN 0.226 nan 8.310 nan 0.000 0.494 256 K N 4.763 125.154 120.400 -0.014 0.000 2.250 256 K HA 0.259 4.574 4.320 -0.008 0.000 0.285 256 K C -2.472 174.139 176.600 0.018 0.000 1.097 256 K CA -1.620 54.662 56.287 -0.008 0.000 0.913 256 K CB 0.381 32.857 32.500 -0.039 0.000 1.179 256 K HN 0.320 nan 8.250 nan 0.000 0.462 257 P HA 0.045 nan 4.420 nan 0.000 0.288 257 P C -0.819 176.624 177.300 0.238 0.000 1.291 257 P CA -0.312 62.851 63.100 0.105 0.000 0.766 257 P CB 0.419 32.156 31.700 0.061 0.000 1.242 258 F N -0.104 119.964 119.950 0.196 0.000 2.434 258 F HA 0.274 4.795 4.527 -0.009 0.000 0.355 258 F C -0.559 175.378 175.800 0.229 0.000 1.115 258 F CA -1.274 56.887 58.000 0.268 0.000 1.010 258 F CB 0.226 39.425 39.000 0.331 0.000 1.234 258 F HN -0.153 nan 8.300 nan 0.000 0.439 259 V N 4.273 124.458 119.914 0.451 0.000 2.585 259 V HA 0.424 4.539 4.120 -0.008 0.000 0.296 259 V C 0.705 176.999 176.094 0.335 0.000 1.035 259 V CA 0.099 62.593 62.300 0.324 0.000 1.084 259 V CB 0.637 32.611 31.823 0.251 0.000 0.953 259 V HN 0.832 nan 8.190 nan 0.000 0.483 260 G N 3.474 112.449 108.800 0.291 0.000 2.495 260 G HA2 0.599 4.554 3.960 -0.008 0.000 0.318 260 G HA3 0.599 4.554 3.960 -0.008 0.000 0.318 260 G C -1.254 173.765 174.900 0.197 0.000 1.257 260 G CA -0.480 44.765 45.100 0.241 0.000 0.962 260 G HN 0.558 nan 8.290 nan 0.000 0.483 261 V N 3.040 123.125 119.914 0.284 0.000 2.334 261 V HA 0.258 4.373 4.120 -0.008 0.000 0.281 261 V C 0.135 176.197 176.094 -0.053 0.000 1.016 261 V CA -0.777 61.547 62.300 0.040 0.000 0.832 261 V CB 1.187 32.894 31.823 -0.194 0.000 0.999 261 V HN 0.725 nan 8.190 nan 0.000 0.439 262 L N 5.954 127.111 121.223 -0.111 0.000 2.530 262 L HA 0.328 4.664 4.340 -0.008 0.000 0.273 262 L C 0.362 177.103 176.870 -0.215 0.000 1.141 262 L CA 1.252 55.995 54.840 -0.162 0.000 0.905 262 L CB 0.330 42.339 42.059 -0.083 0.000 1.202 262 L HN 0.692 nan 8.230 nan 0.000 0.473 263 S N 4.092 119.585 115.700 -0.344 0.000 2.503 263 S HA 0.845 5.310 4.470 -0.008 0.000 0.301 263 S C -0.271 174.052 174.600 -0.462 0.000 1.087 263 S CA -0.381 57.540 58.200 -0.466 0.000 1.042 263 S CB 1.806 64.527 63.200 -0.798 0.000 1.043 263 S HN 0.857 nan 8.310 nan 0.000 0.489 264 A N 2.216 124.757 122.820 -0.465 0.000 2.508 264 A HA 0.709 5.024 4.320 -0.008 0.000 0.336 264 A C 0.561 178.091 177.584 -0.090 0.000 1.360 264 A CA -0.637 50.974 52.037 -0.709 0.000 0.841 264 A CB -0.193 18.002 19.000 -1.342 0.000 1.136 264 A HN 0.872 nan 8.150 nan 0.000 0.489 265 G N 0.695 109.633 108.800 0.230 0.000 2.588 265 G HA2 0.558 4.513 3.960 -0.008 0.000 0.278 265 G HA3 0.558 4.513 3.960 -0.008 0.000 0.278 265 G C -0.270 174.686 174.900 0.093 0.000 1.307 265 G CA -0.501 44.735 45.100 0.227 0.000 1.016 265 G HN 0.644 nan 8.290 nan 0.000 0.503 266 I N 0.452 121.067 120.570 0.076 0.000 2.499 266 I HA 0.142 4.307 4.170 -0.008 0.000 0.288 266 I C -0.572 175.579 176.117 0.057 0.000 1.048 266 I CA -0.916 60.429 61.300 0.076 0.000 1.062 266 I CB 2.045 40.111 38.000 0.109 0.000 1.238 266 I HN 0.317 nan 8.210 nan 0.000 0.426 267 N N 4.345 123.081 118.700 0.061 0.000 2.434 267 N HA 0.074 4.809 4.740 -0.008 0.000 0.268 267 N C 0.839 176.375 175.510 0.042 0.000 1.256 267 N CA 0.393 53.495 53.050 0.087 0.000 0.914 267 N CB 1.567 40.082 38.487 0.047 0.000 1.088 267 N HN 0.807 nan 8.380 nan 0.000 0.478 268 A N 4.573 127.419 122.820 0.042 0.000 1.908 268 A HA -0.130 4.185 4.320 -0.008 0.000 0.218 268 A C 1.936 179.517 177.584 -0.005 0.000 1.181 268 A CA 1.887 53.936 52.037 0.020 0.000 0.627 268 A CB -0.826 18.184 19.000 0.017 0.000 0.818 268 A HN 0.764 nan 8.150 nan 0.000 0.445 269 A N -0.566 122.236 122.820 -0.030 0.000 2.248 269 A HA 0.216 4.531 4.320 -0.008 0.000 0.210 269 A C 1.441 179.001 177.584 -0.040 0.000 1.174 269 A CA 0.968 52.976 52.037 -0.050 0.000 0.750 269 A CB -0.632 18.314 19.000 -0.090 0.000 0.780 269 A HN 0.539 nan 8.150 nan 0.000 0.478 270 S N 0.457 116.143 115.700 -0.023 0.000 2.537 270 S HA 0.407 4.873 4.470 -0.008 0.000 0.275 270 S C -1.636 172.963 174.600 -0.002 0.000 1.272 270 S CA -1.193 56.997 58.200 -0.017 0.000 1.050 270 S CB 1.059 64.256 63.200 -0.005 0.000 0.961 270 S HN 0.261 nan 8.310 nan 0.000 0.496 271 P HA 0.200 nan 4.420 nan 0.000 0.261 271 P C -0.269 177.041 177.300 0.016 0.000 1.352 271 P CA -0.037 63.065 63.100 0.004 0.000 0.891 271 P CB -0.131 31.567 31.700 -0.003 0.000 1.383 272 N N 0.634 119.348 118.700 0.024 0.000 2.273 272 N HA 0.103 4.838 4.740 -0.008 0.000 0.231 272 N C 1.026 176.575 175.510 0.065 0.000 1.134 272 N CA -0.211 52.864 53.050 0.043 0.000 0.856 272 N CB 0.389 38.900 38.487 0.041 0.000 1.068 272 N HN 0.196 nan 8.380 nan 0.000 0.510 273 K N 1.215 121.650 120.400 0.058 0.000 2.074 273 K HA -0.213 4.102 4.320 -0.008 0.000 0.209 273 K C 1.735 178.389 176.600 0.089 0.000 1.048 273 K CA 1.324 57.655 56.287 0.074 0.000 0.926 273 K CB 0.073 32.608 32.500 0.058 0.000 0.713 273 K HN 0.082 nan 8.250 nan 0.000 0.444 274 E N 1.095 121.342 120.200 0.079 0.000 2.274 274 E HA -0.067 4.279 4.350 -0.008 0.000 0.194 274 E C 1.614 178.288 176.600 0.123 0.000 0.996 274 E CA 0.645 57.097 56.400 0.087 0.000 0.840 274 E CB 0.006 29.746 29.700 0.067 0.000 0.772 274 E HN 0.225 nan 8.360 nan 0.000 0.491 275 L N -0.664 120.641 121.223 0.137 0.000 2.341 275 L HA 0.131 4.466 4.340 -0.008 0.000 0.214 275 L C 2.129 179.133 176.870 0.223 0.000 1.115 275 L CA 0.632 55.603 54.840 0.218 0.000 0.820 275 L CB -0.182 41.994 42.059 0.195 0.000 0.944 275 L HN 0.239 nan 8.230 nan 0.000 0.452 276 A N 0.068 122.983 122.820 0.159 0.000 1.840 276 A HA -0.217 4.098 4.320 -0.008 0.000 0.214 276 A C 2.280 179.933 177.584 0.114 0.000 1.198 276 A CA 1.549 53.683 52.037 0.161 0.000 0.608 276 A CB -0.416 18.677 19.000 0.155 0.000 0.839 276 A HN 0.236 nan 8.150 nan 0.000 0.443 277 K N -0.291 120.177 120.400 0.114 0.000 2.052 277 K HA -0.285 4.030 4.320 -0.008 0.000 0.215 277 K C 2.117 178.697 176.600 -0.034 0.000 1.053 277 K CA 2.155 58.476 56.287 0.058 0.000 0.934 277 K CB -0.220 32.342 32.500 0.103 0.000 0.717 277 K HN 0.629 nan 8.250 nan 0.000 0.450 278 E N -0.514 119.739 120.200 0.088 0.000 2.106 278 E HA -0.190 4.155 4.350 -0.008 0.000 0.192 278 E C 1.957 178.659 176.600 0.170 0.000 0.984 278 E CA 0.916 57.418 56.400 0.169 0.000 0.806 278 E CB -0.164 29.730 29.700 0.323 0.000 0.750 278 E HN 0.342 nan 8.360 nan 0.000 0.458 279 F N 1.680 121.501 119.950 -0.215 0.000 2.051 279 F HA -0.160 4.363 4.527 -0.008 0.000 0.296 279 F C 1.982 177.637 175.800 -0.242 0.000 1.122 279 F CA 1.444 59.076 58.000 -0.614 0.000 1.201 279 F CB -0.742 37.726 39.000 -0.887 0.000 0.978 279 F HN -0.030 nan 8.300 nan 0.000 0.472 280 L N 0.023 120.881 121.223 -0.609 0.000 2.046 280 L HA -0.202 4.133 4.340 -0.008 0.000 0.208 280 L C 2.508 179.050 176.870 -0.546 0.000 1.077 280 L CA 1.856 56.268 54.840 -0.713 0.000 0.747 280 L CB -0.782 40.856 42.059 -0.701 0.000 0.896 280 L HN 0.228 nan 8.230 nan 0.000 0.432 281 E N -0.108 119.802 120.200 -0.483 0.000 2.028 281 E HA -0.123 4.222 4.350 -0.008 0.000 0.190 281 E C 1.609 178.163 176.600 -0.076 0.000 0.984 281 E CA 0.948 57.123 56.400 -0.376 0.000 0.800 281 E CB 0.022 29.384 29.700 -0.563 0.000 0.758 281 E HN 0.458 nan 8.360 nan 0.000 0.448 282 N N -0.797 117.896 118.700 -0.011 0.000 2.353 282 N HA -0.000 4.735 4.740 -0.008 0.000 0.185 282 N C 0.611 176.004 175.510 -0.194 0.000 1.098 282 N CA 0.670 53.705 53.050 -0.024 0.000 0.872 282 N CB 0.373 38.883 38.487 0.039 0.000 0.970 282 N HN 0.210 nan 8.380 nan 0.000 0.467 283 Y N -0.389 119.854 120.300 -0.095 0.000 2.740 283 Y HA 0.220 4.765 4.550 -0.008 0.000 0.257 283 Y C 1.860 177.653 175.900 -0.178 0.000 1.064 283 Y CA -0.326 57.722 58.100 -0.087 0.000 1.351 283 Y CB -0.519 37.937 38.460 -0.006 0.000 1.439 283 Y HN -0.166 nan 8.280 nan 0.000 0.488 284 L N 0.302 121.393 121.223 -0.220 0.000 2.005 284 L HA -0.005 4.330 4.340 -0.008 0.000 0.207 284 L C 0.884 177.668 176.870 -0.145 0.000 1.072 284 L CA 1.659 56.356 54.840 -0.239 0.000 0.744 284 L CB -0.526 41.267 42.059 -0.444 0.000 0.895 284 L HN 0.143 nan 8.230 nan 0.000 0.433 285 L N 1.192 122.334 121.223 -0.135 0.000 2.697 285 L HA 0.111 4.446 4.340 -0.008 0.000 0.239 285 L C 0.066 176.919 176.870 -0.029 0.000 1.430 285 L CA 0.066 54.879 54.840 -0.044 0.000 1.193 285 L CB -1.577 40.528 42.059 0.077 0.000 1.516 285 L HN 0.479 nan 8.230 nan 0.000 0.439 286 T N -6.383 108.121 114.554 -0.082 0.000 2.778 286 T HA 0.327 4.672 4.350 -0.008 0.000 0.293 286 T C 0.405 174.999 174.700 -0.178 0.000 1.144 286 T CA -0.831 61.210 62.100 -0.098 0.000 1.010 286 T CB 1.870 70.678 68.868 -0.101 0.000 1.325 286 T HN -0.068 nan 8.240 nan 0.000 0.515 287 D N 0.670 120.959 120.400 -0.186 0.000 2.088 287 D HA -0.004 4.631 4.640 -0.008 0.000 0.196 287 D C 1.924 177.961 176.300 -0.438 0.000 0.983 287 D CA 1.495 55.287 54.000 -0.347 0.000 0.846 287 D CB -0.464 40.242 40.800 -0.156 0.000 0.992 287 D HN 0.739 nan 8.370 nan 0.000 0.448 288 E N 0.219 120.279 120.200 -0.234 0.000 2.169 288 E HA -0.141 4.204 4.350 -0.008 0.000 0.202 288 E C 2.032 178.543 176.600 -0.147 0.000 1.016 288 E CA 1.476 57.779 56.400 -0.162 0.000 0.817 288 E CB -0.716 28.935 29.700 -0.082 0.000 0.736 288 E HN 0.371 nan 8.360 nan 0.000 0.462 289 G N 0.159 108.875 108.800 -0.140 0.000 2.424 289 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.214 289 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.214 289 G C 1.548 176.381 174.900 -0.113 0.000 1.202 289 G CA 0.544 45.596 45.100 -0.081 0.000 0.793 289 G HN 0.183 nan 8.290 nan 0.000 0.534 290 L N 0.588 121.695 121.223 -0.194 0.000 2.079 290 L HA -0.083 4.252 4.340 -0.008 0.000 0.210 290 L C 2.816 179.590 176.870 -0.160 0.000 1.081 290 L CA 1.461 56.208 54.840 -0.155 0.000 0.752 290 L CB -0.281 41.697 42.059 -0.135 0.000 0.896 290 L HN 0.366 nan 8.230 nan 0.000 0.433 291 E N 0.660 120.621 120.200 -0.399 0.000 2.265 291 E HA -0.225 4.120 4.350 -0.008 0.000 0.196 291 E C 1.989 178.582 176.600 -0.013 0.000 0.996 291 E CA 1.126 57.426 56.400 -0.166 0.000 0.832 291 E CB 0.181 29.740 29.700 -0.235 0.000 0.756 291 E HN 0.486 nan 8.360 nan 0.000 0.491 292 A N 0.751 123.550 122.820 -0.035 0.000 1.854 292 A HA -0.063 4.252 4.320 -0.008 0.000 0.214 292 A C 2.454 180.052 177.584 0.023 0.000 1.192 292 A CA 1.222 53.265 52.037 0.010 0.000 0.611 292 A CB -0.686 18.325 19.000 0.019 0.000 0.832 292 A HN 0.178 nan 8.150 nan 0.000 0.442 293 V N 1.090 121.016 119.914 0.019 0.000 2.295 293 V HA -0.278 3.837 4.120 -0.008 0.000 0.246 293 V C 2.452 178.566 176.094 0.034 0.000 1.049 293 V CA 2.384 64.695 62.300 0.017 0.000 1.024 293 V CB -1.223 30.611 31.823 0.019 0.000 0.648 293 V HN 0.733 nan 8.190 nan 0.000 0.447 294 N N 0.465 119.211 118.700 0.077 0.000 2.094 294 N HA -0.212 4.523 4.740 -0.008 0.000 0.191 294 N C 1.767 177.347 175.510 0.115 0.000 1.023 294 N CA 1.687 54.812 53.050 0.126 0.000 0.857 294 N CB -0.209 38.419 38.487 0.235 0.000 1.013 294 N HN 0.471 nan 8.380 nan 0.000 0.426 295 K N -0.395 120.064 120.400 0.099 0.000 2.148 295 K HA -0.125 4.190 4.320 -0.008 0.000 0.204 295 K C 1.350 177.986 176.600 0.060 0.000 1.050 295 K CA 1.133 57.474 56.287 0.089 0.000 0.942 295 K CB -0.155 32.390 32.500 0.076 0.000 0.724 295 K HN 0.302 nan 8.250 nan 0.000 0.446 296 D N 0.998 121.415 120.400 0.027 0.000 2.078 296 D HA -0.081 4.554 4.640 -0.008 0.000 0.193 296 D C -0.069 176.225 176.300 -0.010 0.000 0.990 296 D CA 1.415 55.405 54.000 -0.017 0.000 0.827 296 D CB 0.345 41.104 40.800 -0.070 0.000 0.975 296 D HN -0.071 nan 8.370 nan 0.000 0.451 297 K N -0.261 120.139 120.400 0.000 0.000 2.615 297 K HA 0.333 4.648 4.320 -0.008 0.000 0.249 297 K C -2.712 173.923 176.600 0.059 0.000 0.977 297 K CA -1.810 54.496 56.287 0.031 0.000 0.833 297 K CB 2.821 35.318 32.500 -0.005 0.000 1.208 297 K HN -0.101 nan 8.250 nan 0.000 0.443 298 P HA -0.111 nan 4.420 nan 0.000 0.263 298 P C 0.178 177.499 177.300 0.034 0.000 1.162 298 P CA 0.462 63.619 63.100 0.095 0.000 0.758 298 P CB 0.550 32.330 31.700 0.132 0.000 0.773 299 L N 1.974 123.241 121.223 0.074 0.000 2.249 299 L HA 0.195 4.530 4.340 -0.008 0.000 0.207 299 L C 1.592 178.493 176.870 0.051 0.000 1.090 299 L CA 1.280 56.162 54.840 0.071 0.000 0.802 299 L CB -0.738 41.384 42.059 0.105 0.000 0.947 299 L HN 0.767 nan 8.230 nan 0.000 0.453 300 G N -0.346 108.485 108.800 0.052 0.000 2.460 300 G HA2 -0.101 3.854 3.960 -0.008 0.000 0.207 300 G HA3 -0.101 3.854 3.960 -0.008 0.000 0.207 300 G C -0.586 174.383 174.900 0.114 0.000 1.170 300 G CA -0.357 44.782 45.100 0.066 0.000 1.151 300 G HN 0.342 nan 8.290 nan 0.000 0.575 301 A N 0.706 123.595 122.820 0.114 0.000 2.343 301 A HA 0.691 5.006 4.320 -0.008 0.000 0.305 301 A C 0.912 178.566 177.584 0.116 0.000 1.308 301 A CA 0.517 52.623 52.037 0.114 0.000 0.949 301 A CB -0.295 18.777 19.000 0.119 0.000 1.148 301 A HN 2.243 nan 8.150 nan 0.000 0.545 302 V N 0.981 120.962 119.914 0.111 0.000 2.763 302 V HA 0.368 4.483 4.120 -0.008 0.000 0.306 302 V C 1.287 177.453 176.094 0.119 0.000 1.059 302 V CA 0.321 62.691 62.300 0.117 0.000 1.138 302 V CB 0.196 32.133 31.823 0.190 0.000 0.940 302 V HN 1.092 nan 8.190 nan 0.000 0.489 303 A N 3.858 126.691 122.820 0.021 0.000 2.172 303 A HA 0.152 4.467 4.320 -0.008 0.000 0.216 303 A C 1.017 178.516 177.584 -0.142 0.000 1.154 303 A CA 0.520 52.524 52.037 -0.056 0.000 0.701 303 A CB -0.519 18.332 19.000 -0.248 0.000 0.789 303 A HN 0.943 nan 8.150 nan 0.000 0.465 304 L N 0.312 121.479 121.223 -0.093 0.000 2.313 304 L HA 0.196 4.531 4.340 -0.008 0.000 0.282 304 L C 1.082 177.836 176.870 -0.194 0.000 1.092 304 L CA -0.179 54.565 54.840 -0.161 0.000 0.831 304 L CB 0.782 42.814 42.059 -0.046 0.000 1.159 304 L HN 0.249 nan 8.230 nan 0.000 0.442 305 K N 1.411 121.542 120.400 -0.448 0.000 1.978 305 K HA -0.197 4.118 4.320 -0.008 0.000 0.214 305 K C 2.084 178.613 176.600 -0.119 0.000 1.049 305 K CA 1.938 57.932 56.287 -0.488 0.000 0.939 305 K CB -0.312 31.858 32.500 -0.550 0.000 0.721 305 K HN 0.891 nan 8.250 nan 0.000 0.441 306 S N 0.756 116.410 115.700 -0.076 0.000 2.368 306 S HA -0.279 4.186 4.470 -0.008 0.000 0.226 306 S C 2.104 176.759 174.600 0.092 0.000 1.044 306 S CA 1.583 59.790 58.200 0.012 0.000 1.062 306 S CB -0.876 62.331 63.200 0.012 0.000 0.931 306 S HN 0.370 nan 8.310 nan 0.000 0.440 307 Y N 2.422 122.703 120.300 -0.032 0.000 2.439 307 Y HA 0.122 4.668 4.550 -0.006 0.000 0.292 307 Y C 2.577 178.501 175.900 0.039 0.000 1.130 307 Y CA 1.037 59.138 58.100 0.002 0.000 1.254 307 Y CB -0.335 38.121 38.460 -0.005 0.000 1.000 307 Y HN 0.343 nan 8.280 nan 0.000 0.554 308 E N 0.705 120.903 120.200 -0.004 0.000 2.152 308 E HA -0.168 4.177 4.350 -0.008 0.000 0.192 308 E C 1.564 178.161 176.600 -0.004 0.000 0.983 308 E CA 1.312 57.719 56.400 0.012 0.000 0.818 308 E CB 0.101 29.957 29.700 0.260 0.000 0.758 308 E HN 0.691 nan 8.360 nan 0.000 0.467 309 E N 0.526 120.743 120.200 0.027 0.000 2.046 309 E HA -0.155 4.190 4.350 -0.008 0.000 0.190 309 E C 2.104 178.692 176.600 -0.020 0.000 0.982 309 E CA 0.668 57.085 56.400 0.027 0.000 0.800 309 E CB -0.162 29.569 29.700 0.051 0.000 0.756 309 E HN 0.308 nan 8.360 nan 0.000 0.449 310 E N 0.934 121.108 120.200 -0.044 0.000 2.049 310 E HA -0.214 4.131 4.350 -0.008 0.000 0.198 310 E C 1.639 178.188 176.600 -0.085 0.000 1.007 310 E CA 1.355 57.727 56.400 -0.046 0.000 0.809 310 E CB 0.009 29.702 29.700 -0.013 0.000 0.749 310 E HN 0.161 nan 8.360 nan 0.000 0.450 311 L N -1.492 119.621 121.223 -0.183 0.000 2.629 311 L HA 0.390 4.725 4.340 -0.008 0.000 0.230 311 L C 1.610 178.432 176.870 -0.080 0.000 1.151 311 L CA 0.551 55.303 54.840 -0.145 0.000 0.924 311 L CB 0.102 42.023 42.059 -0.229 0.000 1.137 311 L HN -0.044 nan 8.230 nan 0.000 0.457 312 A N 0.452 123.238 122.820 -0.056 0.000 2.014 312 A HA -0.078 4.237 4.320 -0.008 0.000 0.218 312 A C 2.177 179.750 177.584 -0.018 0.000 1.163 312 A CA 1.029 53.055 52.037 -0.018 0.000 0.652 312 A CB -0.272 18.729 19.000 0.002 0.000 0.808 312 A HN 0.378 nan 8.150 nan 0.000 0.449 313 K N 0.790 121.174 120.400 -0.026 0.000 2.439 313 K HA -0.026 4.289 4.320 -0.008 0.000 0.197 313 K C 0.379 176.956 176.600 -0.039 0.000 1.041 313 K CA 0.456 56.727 56.287 -0.028 0.000 0.970 313 K CB -0.157 32.328 32.500 -0.024 0.000 0.773 313 K HN 0.479 nan 8.250 nan 0.000 0.479 314 D N 0.874 121.249 120.400 -0.041 0.000 2.417 314 D HA -0.017 4.618 4.640 -0.008 0.000 0.250 314 D C -1.492 174.760 176.300 -0.080 0.000 1.166 314 D CA -2.029 51.933 54.000 -0.063 0.000 0.881 314 D CB 1.114 41.886 40.800 -0.046 0.000 1.164 314 D HN -0.054 nan 8.370 nan 0.000 0.467 315 P HA -0.145 nan 4.420 nan 0.000 0.218 315 P C 0.767 177.975 177.300 -0.153 0.000 1.148 315 P CA 1.086 64.112 63.100 -0.123 0.000 0.822 315 P CB 0.389 32.005 31.700 -0.139 0.000 0.784 316 R N -0.850 119.481 120.500 -0.282 0.000 2.153 316 R HA 0.064 4.399 4.340 -0.008 0.000 0.218 316 R C 2.402 178.665 176.300 -0.060 0.000 1.072 316 R CA 0.724 56.591 56.100 -0.388 0.000 0.990 316 R CB -0.958 28.623 30.300 -1.199 0.000 0.889 316 R HN 0.161 nan 8.270 nan 0.000 0.452 317 I N 1.039 121.622 120.570 0.021 0.000 2.315 317 I HA -0.103 4.062 4.170 -0.008 0.000 0.248 317 I C 2.246 178.420 176.117 0.094 0.000 1.117 317 I CA 1.213 62.620 61.300 0.177 0.000 1.404 317 I CB -1.317 36.753 38.000 0.118 0.000 1.071 317 I HN 0.166 nan 8.210 nan 0.000 0.419 318 A N 1.016 123.851 122.820 0.026 0.000 1.858 318 A HA -0.133 4.182 4.320 -0.008 0.000 0.216 318 A C 2.581 180.178 177.584 0.023 0.000 1.190 318 A CA 2.127 54.170 52.037 0.010 0.000 0.617 318 A CB -0.855 18.135 19.000 -0.017 0.000 0.827 318 A HN 0.390 nan 8.150 nan 0.000 0.443 319 A N -1.335 121.500 122.820 0.025 0.000 1.898 319 A HA -0.071 4.244 4.320 -0.008 0.000 0.216 319 A C 2.287 179.918 177.584 0.078 0.000 1.181 319 A CA 2.250 54.310 52.037 0.039 0.000 0.620 319 A CB -1.324 17.696 19.000 0.034 0.000 0.819 319 A HN 0.419 nan 8.150 nan 0.000 0.442 320 T N 0.059 114.699 114.554 0.142 0.000 2.759 320 T HA -0.155 4.190 4.350 -0.008 0.000 0.269 320 T C 1.865 176.623 174.700 0.097 0.000 1.042 320 T CA 1.736 63.934 62.100 0.163 0.000 1.140 320 T CB -0.257 68.766 68.868 0.259 0.000 0.864 320 T HN 0.281 nan 8.240 nan 0.000 0.455 321 M N 0.689 120.333 119.600 0.073 0.000 2.319 321 M HA 0.093 4.568 4.480 -0.008 0.000 0.265 321 M C 2.160 178.465 176.300 0.009 0.000 1.068 321 M CA 0.920 56.238 55.300 0.031 0.000 1.118 321 M CB -0.946 31.660 32.600 0.010 0.000 1.395 321 M HN 0.364 nan 8.290 nan 0.000 0.435 322 E N 0.506 120.715 120.200 0.015 0.000 2.047 322 E HA -0.168 4.178 4.350 -0.008 0.000 0.191 322 E C 1.763 178.368 176.600 0.009 0.000 0.987 322 E CA 0.973 57.375 56.400 0.003 0.000 0.799 322 E CB 0.196 29.897 29.700 0.001 0.000 0.752 322 E HN 0.461 nan 8.360 nan 0.000 0.449 323 N N 0.365 119.080 118.700 0.024 0.000 2.188 323 N HA -0.141 4.594 4.740 -0.008 0.000 0.184 323 N C 1.779 177.311 175.510 0.038 0.000 1.018 323 N CA 1.111 54.178 53.050 0.028 0.000 0.858 323 N CB -0.218 38.290 38.487 0.034 0.000 0.989 323 N HN 0.178 nan 8.380 nan 0.000 0.426 324 A N 1.419 124.266 122.820 0.044 0.000 1.908 324 A HA -0.174 4.141 4.320 -0.008 0.000 0.218 324 A C 2.165 179.762 177.584 0.023 0.000 1.181 324 A CA 1.190 53.260 52.037 0.055 0.000 0.627 324 A CB -0.512 18.521 19.000 0.055 0.000 0.818 324 A HN 0.181 nan 8.150 nan 0.000 0.445 325 Q N -0.171 119.625 119.800 -0.007 0.000 2.226 325 Q HA -0.138 4.197 4.340 -0.008 0.000 0.204 325 Q C 1.639 177.633 176.000 -0.011 0.000 0.975 325 Q CA 1.605 57.389 55.803 -0.032 0.000 0.866 325 Q CB -0.110 28.603 28.738 -0.041 0.000 0.915 325 Q HN 0.764 nan 8.270 nan 0.000 0.440 326 K N -1.167 119.237 120.400 0.007 0.000 2.323 326 K HA 0.121 4.437 4.320 -0.008 0.000 0.197 326 K C 1.056 177.673 176.600 0.029 0.000 1.043 326 K CA 0.437 56.731 56.287 0.012 0.000 0.997 326 K CB 0.391 32.897 32.500 0.010 0.000 0.807 326 K HN 0.037 nan 8.250 nan 0.000 0.497 327 G N 1.088 109.919 108.800 0.052 0.000 2.537 327 G HA2 0.244 4.199 3.960 -0.008 0.000 0.297 327 G HA3 0.244 4.199 3.960 -0.008 0.000 0.297 327 G C -0.918 174.052 174.900 0.118 0.000 1.310 327 G CA -0.387 44.763 45.100 0.084 0.000 1.027 327 G HN -0.037 nan 8.290 nan 0.000 0.505 328 E N -0.856 119.452 120.200 0.180 0.000 2.179 328 E HA 0.373 4.718 4.350 -0.008 0.000 0.275 328 E C -0.073 176.769 176.600 0.403 0.000 0.945 328 E CA -0.644 55.900 56.400 0.241 0.000 0.792 328 E CB 2.453 32.296 29.700 0.238 0.000 1.125 328 E HN 0.443 nan 8.360 nan 0.000 0.397 329 I N 3.789 124.538 120.570 0.298 0.000 2.588 329 I HA 0.108 4.273 4.170 -0.008 0.000 0.283 329 I C 0.083 176.394 176.117 0.324 0.000 1.119 329 I CA -0.482 61.002 61.300 0.306 0.000 1.419 329 I CB 0.291 38.412 38.000 0.202 0.000 1.394 329 I HN 0.594 nan 8.210 nan 0.000 0.562 330 M N 7.940 127.659 119.600 0.198 0.000 2.233 330 M HA 0.508 4.983 4.480 -0.008 0.000 0.350 330 M C -2.549 173.718 176.300 -0.056 0.000 1.176 330 M CA -1.515 53.658 55.300 -0.212 0.000 1.150 330 M CB 0.037 32.047 32.600 -0.984 0.000 1.530 330 M HN 0.261 nan 8.290 nan 0.000 0.459 331 P HA 0.073 nan 4.420 nan 0.000 0.269 331 P C -0.497 176.676 177.300 -0.212 0.000 1.215 331 P CA -0.031 62.879 63.100 -0.318 0.000 0.780 331 P CB 0.372 31.601 31.700 -0.786 0.000 0.898 332 N N 1.658 120.309 118.700 -0.083 0.000 2.204 332 N HA 0.046 4.781 4.740 -0.008 0.000 0.219 332 N C 0.402 175.824 175.510 -0.147 0.000 1.151 332 N CA -0.255 52.751 53.050 -0.072 0.000 0.867 332 N CB -0.847 37.693 38.487 0.087 0.000 1.043 332 N HN 0.365 nan 8.380 nan 0.000 0.516 333 I N -2.699 117.766 120.570 -0.175 0.000 3.161 333 I HA 0.199 4.364 4.170 -0.008 0.000 0.284 333 I C -1.514 174.473 176.117 -0.215 0.000 1.252 333 I CA -1.426 59.781 61.300 -0.156 0.000 1.374 333 I CB 0.155 37.983 38.000 -0.287 0.000 1.359 333 I HN -0.276 nan 8.210 nan 0.000 0.606 334 P HA -0.158 nan 4.420 nan 0.000 0.217 334 P C 0.803 178.061 177.300 -0.070 0.000 1.150 334 P CA 1.221 64.254 63.100 -0.113 0.000 0.832 334 P CB -0.059 31.617 31.700 -0.041 0.000 0.787 335 Q N -1.694 118.037 119.800 -0.116 0.000 2.329 335 Q HA 0.084 4.419 4.340 -0.008 0.000 0.208 335 Q C 1.366 177.446 176.000 0.134 0.000 0.934 335 Q CA 0.508 56.310 55.803 -0.003 0.000 0.951 335 Q CB -0.610 28.121 28.738 -0.011 0.000 1.017 335 Q HN 0.251 nan 8.270 nan 0.000 0.490 336 M N 1.713 121.324 119.600 0.018 0.000 2.077 336 M HA -0.119 4.356 4.480 -0.008 0.000 0.261 336 M C 2.235 178.637 176.300 0.169 0.000 1.070 336 M CA 1.932 57.267 55.300 0.058 0.000 1.125 336 M CB -1.042 31.516 32.600 -0.069 0.000 1.339 336 M HN 0.428 nan 8.290 nan 0.000 0.409 337 S N 0.553 116.367 115.700 0.189 0.000 2.407 337 S HA -0.155 4.310 4.470 -0.008 0.000 0.235 337 S C 2.037 176.797 174.600 0.266 0.000 1.036 337 S CA 1.497 59.852 58.200 0.258 0.000 1.013 337 S CB -0.824 62.469 63.200 0.156 0.000 0.820 337 S HN 0.449 nan 8.310 nan 0.000 0.476 338 A N 1.056 124.013 122.820 0.229 0.000 1.929 338 A HA 0.150 4.465 4.320 -0.008 0.000 0.216 338 A C 1.904 179.650 177.584 0.269 0.000 1.176 338 A CA 1.185 53.367 52.037 0.242 0.000 0.628 338 A CB -0.964 18.164 19.000 0.214 0.000 0.816 338 A HN 0.609 nan 8.150 nan 0.000 0.444 339 F N -0.573 119.413 119.950 0.060 0.000 2.051 339 F HA -0.191 4.331 4.527 -0.008 0.000 0.296 339 F C 2.074 177.820 175.800 -0.091 0.000 1.122 339 F CA 1.850 59.759 58.000 -0.152 0.000 1.201 339 F CB -0.641 38.106 39.000 -0.421 0.000 0.978 339 F HN 0.385 nan 8.300 nan 0.000 0.472 340 W N -0.729 120.556 121.300 -0.024 0.000 2.333 340 W HA -0.279 4.376 4.660 -0.008 0.000 0.316 340 W C 2.587 179.042 176.519 -0.108 0.000 1.215 340 W CA 1.453 58.717 57.345 -0.135 0.000 1.278 340 W CB -1.201 28.305 29.460 0.077 0.000 1.154 340 W HN 0.298 nan 8.180 nan 0.000 0.486 341 Y N 1.339 121.742 120.300 0.172 0.000 2.128 341 Y HA -0.253 4.292 4.550 -0.008 0.000 0.284 341 Y C 2.281 178.195 175.900 0.023 0.000 1.154 341 Y CA 2.109 60.262 58.100 0.089 0.000 1.149 341 Y CB -0.989 37.518 38.460 0.077 0.000 0.976 341 Y HN -0.088 nan 8.280 nan 0.000 0.505 342 A N -0.301 122.443 122.820 -0.126 0.000 1.933 342 A HA -0.106 4.210 4.320 -0.008 0.000 0.218 342 A C 2.267 179.676 177.584 -0.292 0.000 1.175 342 A CA 1.997 53.886 52.037 -0.248 0.000 0.628 342 A CB -1.177 17.826 19.000 0.006 0.000 0.814 342 A HN 0.394 nan 8.150 nan 0.000 0.444 343 V N -0.318 119.406 119.914 -0.316 0.000 2.535 343 V HA -0.143 3.972 4.120 -0.008 0.000 0.246 343 V C 2.523 178.558 176.094 -0.098 0.000 1.045 343 V CA 1.781 63.936 62.300 -0.241 0.000 1.058 343 V CB -0.760 30.795 31.823 -0.446 0.000 0.689 343 V HN 0.705 nan 8.190 nan 0.000 0.461 344 R N 0.436 120.894 120.500 -0.069 0.000 2.097 344 R HA -0.225 4.110 4.340 -0.008 0.000 0.236 344 R C 2.347 178.599 176.300 -0.079 0.000 1.135 344 R CA 2.570 58.662 56.100 -0.012 0.000 0.934 344 R CB -0.854 29.448 30.300 0.003 0.000 0.846 344 R HN 0.443 nan 8.270 nan 0.000 0.431 345 T N 0.494 114.924 114.554 -0.207 0.000 2.665 345 T HA -0.200 4.145 4.350 -0.008 0.000 0.268 345 T C 1.787 176.416 174.700 -0.118 0.000 1.035 345 T CA 1.650 63.630 62.100 -0.200 0.000 1.151 345 T CB -0.455 68.194 68.868 -0.364 0.000 0.862 345 T HN 0.558 nan 8.240 nan 0.000 0.438 346 A N 0.627 123.377 122.820 -0.117 0.000 1.908 346 A HA -0.069 4.246 4.320 -0.008 0.000 0.218 346 A C 2.591 180.158 177.584 -0.028 0.000 1.181 346 A CA 1.551 53.550 52.037 -0.064 0.000 0.627 346 A CB -0.989 17.976 19.000 -0.058 0.000 0.818 346 A HN 0.372 nan 8.150 nan 0.000 0.445 347 V N -0.090 119.820 119.914 -0.005 0.000 2.270 347 V HA -0.253 3.862 4.120 -0.008 0.000 0.245 347 V C 2.413 178.508 176.094 0.003 0.000 1.043 347 V CA 1.970 64.283 62.300 0.022 0.000 1.014 347 V CB -0.640 31.229 31.823 0.076 0.000 0.645 347 V HN 0.577 nan 8.190 nan 0.000 0.447 348 I N 0.592 121.159 120.570 -0.005 0.000 2.091 348 I HA -0.314 3.851 4.170 -0.008 0.000 0.239 348 I C 2.376 178.482 176.117 -0.019 0.000 1.061 348 I CA 1.994 63.287 61.300 -0.013 0.000 1.317 348 I CB -0.443 37.547 38.000 -0.016 0.000 1.031 348 I HN 0.392 nan 8.210 nan 0.000 0.401 349 N N 0.945 119.631 118.700 -0.024 0.000 2.149 349 N HA -0.153 4.582 4.740 -0.008 0.000 0.188 349 N C 1.755 177.254 175.510 -0.019 0.000 1.019 349 N CA 1.513 54.550 53.050 -0.021 0.000 0.857 349 N CB -0.546 37.927 38.487 -0.023 0.000 0.997 349 N HN 0.417 nan 8.380 nan 0.000 0.426 350 A N 0.896 123.705 122.820 -0.019 0.000 1.845 350 A HA -0.001 4.314 4.320 -0.008 0.000 0.215 350 A C 2.356 179.927 177.584 -0.022 0.000 1.195 350 A CA 2.168 54.194 52.037 -0.019 0.000 0.616 350 A CB -1.120 17.869 19.000 -0.017 0.000 0.832 350 A HN 0.318 nan 8.150 nan 0.000 0.443 351 A N 0.236 123.042 122.820 -0.024 0.000 1.858 351 A HA -0.096 4.219 4.320 -0.008 0.000 0.216 351 A C 2.518 180.084 177.584 -0.030 0.000 1.190 351 A CA 2.564 54.582 52.037 -0.032 0.000 0.617 351 A CB -1.194 17.785 19.000 -0.036 0.000 0.827 351 A HN 1.132 nan 8.150 nan 0.000 0.443 352 S N -1.600 114.085 115.700 -0.025 0.000 2.440 352 S HA 0.186 4.651 4.470 -0.008 0.000 0.238 352 S C 1.680 176.268 174.600 -0.019 0.000 1.010 352 S CA 1.659 59.846 58.200 -0.022 0.000 0.972 352 S CB -0.643 62.547 63.200 -0.018 0.000 0.774 352 S HN 2.068 nan 8.310 nan 0.000 0.501 353 G N 1.276 110.065 108.800 -0.019 0.000 2.213 353 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.236 353 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.236 353 G C 0.922 175.814 174.900 -0.012 0.000 0.991 353 G CA 0.200 45.291 45.100 -0.015 0.000 0.629 353 G HN 0.508 nan 8.290 nan 0.000 0.517 354 R N 0.031 120.524 120.500 -0.012 0.000 2.237 354 R HA 0.114 4.449 4.340 -0.008 0.000 0.219 354 R C 1.069 177.365 176.300 -0.008 0.000 1.080 354 R CA 1.181 57.276 56.100 -0.009 0.000 0.995 354 R CB 0.053 30.348 30.300 -0.008 0.000 0.875 354 R HN 0.545 nan 8.270 nan 0.000 0.462 355 Q N -0.767 119.028 119.800 -0.010 0.000 2.418 355 Q HA 0.163 4.498 4.340 -0.008 0.000 0.282 355 Q C -0.820 175.175 176.000 -0.009 0.000 1.044 355 Q CA -0.593 55.205 55.803 -0.008 0.000 0.813 355 Q CB 2.550 31.282 28.738 -0.010 0.000 1.428 355 Q HN 0.072 nan 8.270 nan 0.000 0.402 356 T N -2.486 112.065 114.554 -0.006 0.000 2.766 356 T HA 0.152 4.497 4.350 -0.008 0.000 0.295 356 T C 1.467 176.162 174.700 -0.008 0.000 1.024 356 T CA -0.098 61.998 62.100 -0.006 0.000 1.018 356 T CB 0.471 69.337 68.868 -0.002 0.000 1.002 356 T HN 0.460 nan 8.240 nan 0.000 0.532 357 V N -0.510 119.399 119.914 -0.008 0.000 2.343 357 V HA -0.093 4.022 4.120 -0.008 0.000 0.247 357 V C 2.071 178.159 176.094 -0.010 0.000 1.051 357 V CA 1.877 64.171 62.300 -0.011 0.000 1.036 357 V CB -1.197 30.621 31.823 -0.010 0.000 0.654 357 V HN 0.787 nan 8.190 nan 0.000 0.451 358 D N 1.038 121.435 120.400 -0.006 0.000 2.077 358 D HA -0.170 4.465 4.640 -0.008 0.000 0.196 358 D C 2.284 178.581 176.300 -0.005 0.000 0.986 358 D CA 1.920 55.917 54.000 -0.005 0.000 0.829 358 D CB -0.538 40.261 40.800 -0.002 0.000 0.983 358 D HN 0.830 nan 8.370 nan 0.000 0.453 359 E N 1.234 121.432 120.200 -0.003 0.000 2.097 359 E HA -0.247 4.098 4.350 -0.008 0.000 0.196 359 E C 2.024 178.621 176.600 -0.005 0.000 1.000 359 E CA 1.545 57.944 56.400 -0.002 0.000 0.804 359 E CB -0.278 29.422 29.700 -0.000 0.000 0.740 359 E HN 0.185 nan 8.360 nan 0.000 0.454 360 A N 1.830 124.645 122.820 -0.009 0.000 1.858 360 A HA -0.120 4.195 4.320 -0.008 0.000 0.216 360 A C 2.390 179.963 177.584 -0.018 0.000 1.190 360 A CA 1.567 53.595 52.037 -0.015 0.000 0.617 360 A CB -0.783 18.206 19.000 -0.017 0.000 0.827 360 A HN 0.296 nan 8.150 nan 0.000 0.443 361 L N -0.978 120.235 121.223 -0.016 0.000 2.056 361 L HA -0.136 4.200 4.340 -0.008 0.000 0.207 361 L C 2.652 179.514 176.870 -0.013 0.000 1.078 361 L CA 1.363 56.193 54.840 -0.017 0.000 0.749 361 L CB -0.397 41.651 42.059 -0.019 0.000 0.901 361 L HN 0.276 nan 8.230 nan 0.000 0.433 362 K N 0.426 120.821 120.400 -0.008 0.000 2.147 362 K HA -0.181 4.134 4.320 -0.008 0.000 0.205 362 K C 1.476 178.078 176.600 0.004 0.000 1.049 362 K CA 1.511 57.797 56.287 -0.002 0.000 0.936 362 K CB -0.188 32.313 32.500 0.002 0.000 0.722 362 K HN 0.263 nan 8.250 nan 0.000 0.446 363 D N 0.109 120.510 120.400 0.002 0.000 2.084 363 D HA -0.098 4.537 4.640 -0.008 0.000 0.194 363 D C 1.775 178.081 176.300 0.010 0.000 0.990 363 D CA 1.703 55.708 54.000 0.008 0.000 0.826 363 D CB -0.202 40.600 40.800 0.004 0.000 0.971 363 D HN 0.218 nan 8.370 nan 0.000 0.453 364 A N 0.590 123.403 122.820 -0.012 0.000 1.873 364 A HA -0.314 4.001 4.320 -0.008 0.000 0.218 364 A C 2.142 179.727 177.584 0.002 0.000 1.193 364 A CA 2.394 54.416 52.037 -0.024 0.000 0.629 364 A CB -1.034 17.928 19.000 -0.063 0.000 0.826 364 A HN 0.240 nan 8.150 nan 0.000 0.447 365 Q N -0.471 119.329 119.800 -0.001 0.000 2.012 365 Q HA -0.212 4.123 4.340 -0.008 0.000 0.211 365 Q C 2.000 178.021 176.000 0.034 0.000 1.009 365 Q CA 3.236 59.044 55.803 0.009 0.000 0.866 365 Q CB -1.103 27.635 28.738 -0.000 0.000 0.945 365 Q HN 0.561 nan 8.270 nan 0.000 0.414 366 T N 0.359 114.934 114.554 0.035 0.000 2.778 366 T HA -0.167 4.179 4.350 -0.008 0.000 0.269 366 T C 1.684 176.422 174.700 0.064 0.000 1.050 366 T CA 1.650 63.778 62.100 0.047 0.000 1.137 366 T CB -0.253 68.639 68.868 0.039 0.000 0.860 366 T HN 0.342 nan 8.240 nan 0.000 0.468 367 R N 0.066 120.610 120.500 0.074 0.000 2.148 367 R HA 0.131 4.466 4.340 -0.008 0.000 0.223 367 R C 2.191 178.562 176.300 0.118 0.000 1.088 367 R CA 0.862 57.025 56.100 0.106 0.000 0.985 367 R CB -0.295 30.097 30.300 0.154 0.000 0.880 367 R HN 0.436 nan 8.270 nan 0.000 0.451 368 I N -0.671 119.964 120.570 0.108 0.000 2.480 368 I HA -0.116 4.049 4.170 -0.008 0.000 0.251 368 I C 1.621 177.828 176.117 0.150 0.000 1.124 368 I CA 1.041 62.424 61.300 0.138 0.000 1.444 368 I CB -0.023 38.038 38.000 0.102 0.000 1.098 368 I HN 0.007 nan 8.210 nan 0.000 0.428 369 T N 0.456 115.079 114.554 0.114 0.000 3.067 369 T HA 0.034 4.379 4.350 -0.008 0.000 0.261 369 T C 1.048 175.805 174.700 0.096 0.000 1.110 369 T CA 0.357 62.525 62.100 0.113 0.000 1.113 369 T CB -0.032 68.890 68.868 0.090 0.000 0.917 369 T HN 0.166 nan 8.240 nan 0.000 0.499 370 K N 0.000 120.451 120.400 0.085 0.000 2.780 370 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 370 K CA 0.000 56.329 56.287 0.070 0.000 0.838 370 K CB 0.000 32.538 32.500 0.063 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543