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 3i4c_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLVEIG KPLSLQEIGV PKPKGPQVLI KVEAAGVCHS DVHMRQGRFG DATA SEQUENCE NXXXXXXXXV KLPVTLGHEI AGKIEEVGDE VVGYSKGDLV AVNPLQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNYS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDNLEXXXXX GRQVLIP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.371 55.300 0.118 0.000 0.988 1 M CB 0.000 32.734 32.600 0.224 0.000 1.302 2 R N 1.014 121.556 120.500 0.070 0.000 2.500 2 R HA 0.894 5.234 4.340 -0.000 0.000 0.275 2 R C -0.703 175.626 176.300 0.049 0.000 1.051 2 R CA -0.380 55.746 56.100 0.043 0.000 1.088 2 R CB 1.554 31.868 30.300 0.023 0.000 1.063 2 R HN 0.856 nan 8.270 nan 0.000 0.511 3 A N 1.530 124.377 122.820 0.044 0.000 2.530 3 A HA 0.310 4.630 4.320 -0.000 0.000 0.297 3 A C -1.111 176.512 177.584 0.064 0.000 1.059 3 A CA -0.726 51.347 52.037 0.060 0.000 0.782 3 A CB 1.359 20.394 19.000 0.058 0.000 1.301 3 A HN 0.382 nan 8.150 nan 0.000 0.394 4 V N 3.498 123.475 119.914 0.106 0.000 2.406 4 V HA 0.533 4.653 4.120 -0.000 0.000 0.272 4 V C 0.367 176.537 176.094 0.128 0.000 1.043 4 V CA -0.033 62.341 62.300 0.123 0.000 0.915 4 V CB 0.817 32.742 31.823 0.172 0.000 0.988 4 V HN 0.894 nan 8.190 nan 0.000 0.466 5 R N 3.787 124.324 120.500 0.063 0.000 2.807 5 R HA 0.592 4.932 4.340 -0.000 0.000 0.276 5 R C -1.260 175.039 176.300 -0.000 0.000 0.979 5 R CA -1.156 54.953 56.100 0.015 0.000 0.928 5 R CB 2.079 32.376 30.300 -0.006 0.000 1.191 5 R HN 0.498 nan 8.270 nan 0.000 0.471 6 L N 3.241 124.444 121.223 -0.034 0.000 2.334 6 L HA 0.111 4.451 4.340 -0.000 0.000 0.286 6 L C 0.724 177.574 176.870 -0.034 0.000 1.108 6 L CA 0.094 54.912 54.840 -0.036 0.000 0.875 6 L CB 1.083 43.103 42.059 -0.065 0.000 1.246 6 L HN 0.719 nan 8.230 nan 0.000 0.439 7 V N 1.165 121.067 119.914 -0.020 0.000 3.052 7 V HA 0.279 4.399 4.120 -0.000 0.000 0.254 7 V C 0.625 176.707 176.094 -0.019 0.000 1.100 7 V CA 0.550 62.839 62.300 -0.020 0.000 1.112 7 V CB -0.600 31.216 31.823 -0.012 0.000 0.738 7 V HN 0.802 nan 8.190 nan 0.000 0.469 8 E N -0.576 119.614 120.200 -0.017 0.000 2.375 8 E HA 0.489 4.839 4.350 -0.000 0.000 0.280 8 E C -1.223 175.369 176.600 -0.014 0.000 0.972 8 E CA -0.895 55.496 56.400 -0.015 0.000 0.782 8 E CB 2.335 32.030 29.700 -0.009 0.000 1.229 8 E HN 0.323 nan 8.360 nan 0.000 0.439 9 I N 2.609 123.171 120.570 -0.013 0.000 2.779 9 I HA 0.224 4.394 4.170 -0.000 0.000 0.285 9 I C 1.557 177.672 176.117 -0.004 0.000 1.134 9 I CA 1.227 62.521 61.300 -0.010 0.000 1.398 9 I CB 0.706 38.701 38.000 -0.009 0.000 1.404 9 I HN 1.013 nan 8.210 nan 0.000 0.587 10 G N 4.004 112.803 108.800 -0.000 0.000 2.609 10 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.235 10 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.235 10 G C 0.398 175.299 174.900 0.003 0.000 1.177 10 G CA 0.160 45.262 45.100 0.003 0.000 0.707 10 G HN 0.506 nan 8.290 nan 0.000 0.513 11 K N 2.750 123.150 120.400 0.001 0.000 2.168 11 K HA 0.525 4.845 4.320 -0.000 0.000 0.258 11 K C -1.719 174.884 176.600 0.004 0.000 1.010 11 K CA -1.526 54.762 56.287 0.002 0.000 0.929 11 K CB 0.481 32.981 32.500 0.000 0.000 0.998 11 K HN 0.312 nan 8.250 nan 0.000 0.479 12 P HA 0.038 nan 4.420 nan 0.000 0.272 12 P C -0.398 176.912 177.300 0.015 0.000 1.230 12 P CA -0.172 62.935 63.100 0.012 0.000 0.788 12 P CB 0.533 32.240 31.700 0.011 0.000 0.949 13 L N 0.535 121.775 121.223 0.028 0.000 2.473 13 L HA 0.210 4.550 4.340 -0.000 0.000 0.268 13 L C 1.227 178.115 176.870 0.029 0.000 1.215 13 L CA 0.179 55.040 54.840 0.036 0.000 0.823 13 L CB 0.128 42.234 42.059 0.077 0.000 1.099 13 L HN 0.435 nan 8.230 nan 0.000 0.483 14 S N 1.510 117.226 115.700 0.026 0.000 2.503 14 S HA 0.449 4.918 4.470 -0.000 0.000 0.301 14 S C -0.696 173.919 174.600 0.025 0.000 1.087 14 S CA -0.782 57.430 58.200 0.019 0.000 1.042 14 S CB 1.402 64.608 63.200 0.010 0.000 1.043 14 S HN 0.408 nan 8.310 nan 0.000 0.489 15 L N 5.469 126.703 121.223 0.018 0.000 2.356 15 L HA 0.443 4.783 4.340 -0.000 0.000 0.282 15 L C 0.034 176.914 176.870 0.015 0.000 1.132 15 L CA 0.523 55.374 54.840 0.018 0.000 0.923 15 L CB -0.151 41.914 42.059 0.010 0.000 1.278 15 L HN 0.743 nan 8.230 nan 0.000 0.436 16 Q N 2.041 121.852 119.800 0.018 0.000 2.185 16 Q HA 0.378 4.718 4.340 -0.000 0.000 0.225 16 Q C -0.606 175.404 176.000 0.018 0.000 0.983 16 Q CA -0.556 55.255 55.803 0.014 0.000 0.950 16 Q CB 1.428 30.172 28.738 0.009 0.000 1.176 16 Q HN 0.497 nan 8.270 nan 0.000 0.510 17 E N 1.687 121.896 120.200 0.015 0.000 2.795 17 E HA 0.239 4.589 4.350 -0.000 0.000 0.226 17 E C -1.152 175.458 176.600 0.016 0.000 1.088 17 E CA -0.239 56.172 56.400 0.019 0.000 0.812 17 E CB -0.134 29.575 29.700 0.016 0.000 1.328 17 E HN 0.505 nan 8.360 nan 0.000 0.410 18 I N -0.769 119.812 120.570 0.020 0.000 3.062 18 I HA 0.841 5.011 4.170 -0.000 0.000 0.318 18 I C 0.836 176.963 176.117 0.016 0.000 1.026 18 I CA -1.278 60.029 61.300 0.012 0.000 1.096 18 I CB 1.215 39.218 38.000 0.005 0.000 1.348 18 I HN 0.327 nan 8.210 nan 0.000 0.543 19 G N 1.153 109.956 108.800 0.004 0.000 2.537 19 G HA2 0.462 4.422 3.960 -0.000 0.000 0.273 19 G HA3 0.462 4.422 3.960 -0.000 0.000 0.273 19 G C -0.533 174.365 174.900 -0.003 0.000 1.189 19 G CA -0.568 44.531 45.100 -0.003 0.000 0.881 19 G HN 0.496 nan 8.290 nan 0.000 0.535 20 V N 2.850 122.745 119.914 -0.031 0.000 2.389 20 V HA 0.171 4.291 4.120 -0.000 0.000 0.264 20 V C -1.511 174.548 176.094 -0.059 0.000 1.049 20 V CA -1.044 61.218 62.300 -0.064 0.000 0.932 20 V CB 0.724 32.419 31.823 -0.214 0.000 1.011 20 V HN 0.584 nan 8.190 nan 0.000 0.475 21 P HA 0.108 nan 4.420 nan 0.000 0.267 21 P C -0.382 176.907 177.300 -0.018 0.000 1.201 21 P CA -0.199 62.898 63.100 -0.005 0.000 0.775 21 P CB 0.446 32.163 31.700 0.029 0.000 0.854 22 K N 3.402 123.798 120.400 -0.006 0.000 2.339 22 K HA 0.301 4.621 4.320 -0.000 0.000 0.264 22 K C -2.528 174.080 176.600 0.013 0.000 0.986 22 K CA -2.330 53.951 56.287 -0.010 0.000 0.866 22 K CB 0.928 33.419 32.500 -0.014 0.000 1.103 22 K HN 0.306 nan 8.250 nan 0.000 0.441 23 P HA 0.077 nan 4.420 nan 0.000 0.271 23 P C -0.987 176.325 177.300 0.021 0.000 1.226 23 P CA 0.041 63.159 63.100 0.029 0.000 0.765 23 P CB 0.354 32.070 31.700 0.026 0.000 0.835 24 K N 1.798 122.216 120.400 0.030 0.000 2.371 24 K HA 0.631 4.951 4.320 -0.000 0.000 0.251 24 K C 0.532 177.147 176.600 0.026 0.000 0.934 24 K CA -0.498 55.804 56.287 0.024 0.000 0.798 24 K CB 1.613 34.130 32.500 0.029 0.000 1.204 24 K HN 0.541 nan 8.250 nan 0.000 0.427 25 G N 2.868 111.679 108.800 0.017 0.000 2.596 25 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.304 25 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.304 25 G C -1.486 173.422 174.900 0.012 0.000 1.189 25 G CA 0.203 45.315 45.100 0.020 0.000 0.986 25 G HN 0.605 nan 8.290 nan 0.000 0.548 26 P HA 0.104 nan 4.420 nan 0.000 0.249 26 P C 0.585 177.909 177.300 0.040 0.000 1.229 26 P CA 0.537 63.648 63.100 0.018 0.000 0.788 26 P CB 0.074 31.632 31.700 -0.237 0.000 1.072 27 Q N 0.030 119.850 119.800 0.033 0.000 2.454 27 Q HA 0.330 4.670 4.340 -0.000 0.000 0.247 27 Q C -0.317 175.710 176.000 0.045 0.000 1.028 27 Q CA 0.071 55.906 55.803 0.053 0.000 0.910 27 Q CB 0.957 29.733 28.738 0.064 0.000 1.276 27 Q HN -0.081 nan 8.270 nan 0.000 0.489 28 V N 2.024 121.971 119.914 0.056 0.000 2.760 28 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 28 V C -1.158 174.977 176.094 0.068 0.000 1.077 28 V CA -0.854 61.471 62.300 0.042 0.000 0.910 28 V CB 1.865 33.697 31.823 0.016 0.000 1.008 28 V HN 0.525 nan 8.190 nan 0.000 0.424 29 L N 5.696 126.961 121.223 0.070 0.000 2.282 29 L HA 0.656 4.996 4.340 -0.000 0.000 0.288 29 L C -0.605 176.347 176.870 0.137 0.000 1.033 29 L CA 0.299 55.201 54.840 0.103 0.000 0.807 29 L CB 0.908 43.010 42.059 0.070 0.000 1.209 29 L HN 0.542 nan 8.230 nan 0.000 0.423 30 I N 4.606 125.277 120.570 0.168 0.000 2.441 30 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 30 I C -0.154 176.075 176.117 0.188 0.000 0.994 30 I CA -0.819 60.574 61.300 0.156 0.000 1.144 30 I CB 1.717 39.783 38.000 0.109 0.000 1.314 30 I HN 0.551 nan 8.210 nan 0.000 0.445 31 K N 6.225 126.701 120.400 0.125 0.000 2.250 31 K HA 0.326 4.646 4.320 -0.000 0.000 0.280 31 K C -0.849 175.682 176.600 -0.115 0.000 1.098 31 K CA -0.502 55.724 56.287 -0.101 0.000 0.916 31 K CB 0.700 33.177 32.500 -0.038 0.000 1.209 31 K HN 0.403 nan 8.250 nan 0.000 0.461 32 V N 5.045 124.869 119.914 -0.150 0.000 2.509 32 V HA -0.079 4.041 4.120 -0.000 0.000 0.297 32 V C 0.963 177.008 176.094 -0.081 0.000 1.014 32 V CA 0.850 63.104 62.300 -0.076 0.000 1.127 32 V CB 0.545 32.333 31.823 -0.059 0.000 0.925 32 V HN 0.896 nan 8.190 nan 0.000 0.480 33 E N 3.141 123.321 120.200 -0.034 0.000 2.465 33 E HA 0.444 4.794 4.350 -0.000 0.000 0.209 33 E C 0.418 177.006 176.600 -0.020 0.000 0.951 33 E CA 0.485 56.868 56.400 -0.029 0.000 0.997 33 E CB 1.163 30.859 29.700 -0.007 0.000 1.025 33 E HN 0.771 nan 8.360 nan 0.000 0.500 34 A N 1.148 123.963 122.820 -0.008 0.000 2.465 34 A HA 0.687 5.007 4.320 -0.000 0.000 0.292 34 A C -1.433 176.152 177.584 0.002 0.000 1.041 34 A CA -0.442 51.591 52.037 -0.006 0.000 0.718 34 A CB 1.592 20.597 19.000 0.009 0.000 1.266 34 A HN 0.059 nan 8.150 nan 0.000 0.403 35 A N 2.035 124.847 122.820 -0.013 0.000 2.409 35 A HA 0.709 5.029 4.320 -0.000 0.000 0.300 35 A C 0.507 178.088 177.584 -0.006 0.000 1.273 35 A CA 0.134 52.178 52.037 0.011 0.000 0.774 35 A CB 0.243 19.258 19.000 0.024 0.000 1.144 35 A HN 2.001 nan 8.150 nan 0.000 0.472 36 G N 0.469 109.265 108.800 -0.007 0.000 2.554 36 G HA2 0.479 4.439 3.960 -0.000 0.000 0.238 36 G HA3 0.479 4.439 3.960 -0.000 0.000 0.238 36 G C -0.409 174.489 174.900 -0.003 0.000 1.259 36 G CA -0.018 45.071 45.100 -0.018 0.000 0.843 36 G HN 0.979 nan 8.290 nan 0.000 0.582 37 V N 0.854 120.780 119.914 0.019 0.000 2.638 37 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 37 V C 0.287 176.432 176.094 0.086 0.000 1.052 37 V CA -0.760 61.587 62.300 0.078 0.000 0.885 37 V CB 0.926 32.787 31.823 0.063 0.000 0.999 37 V HN 1.276 nan 8.190 nan 0.000 0.424 38 C N 1.892 121.275 119.300 0.139 0.000 3.213 38 C HA 0.640 5.100 4.460 -0.000 0.000 0.319 38 C C 1.659 176.759 174.990 0.183 0.000 1.386 38 C CA -0.513 58.608 59.018 0.170 0.000 1.494 38 C CB 1.314 29.186 27.740 0.221 0.000 1.905 38 C HN 0.958 nan 8.230 nan 0.000 0.456 39 H N 1.129 120.242 119.070 0.072 0.000 2.460 39 H HA -0.073 4.483 4.556 -0.000 0.000 0.297 39 H C 1.978 177.308 175.328 0.004 0.000 1.103 39 H CA 2.499 58.550 56.048 0.004 0.000 1.292 39 H CB 0.043 29.794 29.762 -0.017 0.000 1.376 39 H HN 0.710 nan 8.280 nan 0.000 0.531 40 S N -0.271 115.496 115.700 0.111 0.000 2.419 40 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 40 S C 1.448 176.105 174.600 0.095 0.000 1.019 40 S CA 1.226 59.533 58.200 0.178 0.000 0.982 40 S CB -0.091 63.249 63.200 0.232 0.000 0.789 40 S HN 0.575 nan 8.310 nan 0.000 0.490 41 D N 0.804 121.250 120.400 0.077 0.000 2.312 41 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 41 D C 1.816 178.083 176.300 -0.055 0.000 0.964 41 D CA 0.446 54.468 54.000 0.037 0.000 0.877 41 D CB -0.072 40.797 40.800 0.116 0.000 0.924 41 D HN 0.244 nan 8.370 nan 0.000 0.515 42 V N 1.140 120.930 119.914 -0.207 0.000 2.453 42 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 42 V C 2.180 178.121 176.094 -0.256 0.000 1.048 42 V CA 1.301 63.424 62.300 -0.296 0.000 1.049 42 V CB -0.436 31.043 31.823 -0.573 0.000 0.672 42 V HN 0.280 nan 8.190 nan 0.000 0.457 43 H N -1.339 117.649 119.070 -0.137 0.000 2.395 43 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 43 H C 2.356 177.685 175.328 0.002 0.000 1.070 43 H CA 1.273 57.300 56.048 -0.035 0.000 1.356 43 H CB -0.148 29.641 29.762 0.044 0.000 1.401 43 H HN 0.265 nan 8.280 nan 0.000 0.524 44 M N 0.378 120.026 119.600 0.080 0.000 2.067 44 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 44 M C 2.405 178.683 176.300 -0.037 0.000 1.069 44 M CA 1.271 56.549 55.300 -0.037 0.000 1.117 44 M CB -0.777 31.750 32.600 -0.121 0.000 1.334 44 M HN 0.152 nan 8.290 nan 0.000 0.407 45 R N 0.103 120.585 120.500 -0.030 0.000 2.152 45 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 45 R C 1.709 178.004 176.300 -0.008 0.000 1.117 45 R CA 1.190 57.277 56.100 -0.021 0.000 0.981 45 R CB 0.034 30.327 30.300 -0.011 0.000 0.870 45 R HN 0.508 nan 8.270 nan 0.000 0.451 46 Q N -1.029 118.775 119.800 0.006 0.000 2.415 46 Q HA 0.109 4.449 4.340 -0.000 0.000 0.206 46 Q C 0.844 176.860 176.000 0.027 0.000 0.946 46 Q CA 0.456 56.273 55.803 0.022 0.000 0.951 46 Q CB 0.818 29.582 28.738 0.042 0.000 1.026 46 Q HN 0.626 nan 8.270 nan 0.000 0.510 47 G N 0.086 108.895 108.800 0.014 0.000 2.220 47 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.269 47 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.269 47 G C 0.437 175.351 174.900 0.024 0.000 0.977 47 G CA 0.731 45.834 45.100 0.004 0.000 0.634 47 G HN 0.549 nan 8.290 nan 0.000 0.539 48 R N -1.063 119.475 120.500 0.064 0.000 2.843 48 R HA 0.937 5.277 4.340 -0.000 0.000 0.232 48 R C -0.323 176.077 176.300 0.166 0.000 1.305 48 R CA -0.101 56.047 56.100 0.079 0.000 1.096 48 R CB 0.726 31.062 30.300 0.059 0.000 1.455 48 R HN 1.301 nan 8.270 nan 0.000 0.520 49 F N -0.592 119.266 119.950 -0.153 0.000 3.704 49 F HA 0.407 4.934 4.527 -0.000 0.000 0.427 49 F C 0.837 176.462 175.800 -0.293 0.000 1.015 49 F CA 0.527 58.371 58.000 -0.259 0.000 1.517 49 F CB 0.778 39.670 39.000 -0.181 0.000 2.598 49 F HN 1.345 nan 8.300 nan 0.000 0.788 50 G N 3.728 112.107 108.800 -0.701 0.000 3.444 50 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.222 50 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.222 50 G C -0.037 174.728 174.900 -0.225 0.000 1.358 50 G CA 0.995 45.808 45.100 -0.478 0.000 0.880 50 G HN 1.675 nan 8.290 nan 0.000 0.555 61 K N 4.453 124.827 120.400 -0.044 0.000 2.483 61 K HA 0.699 5.019 4.320 -0.000 0.000 0.256 61 K C -0.546 176.021 176.600 -0.055 0.000 0.961 61 K CA -0.540 55.722 56.287 -0.042 0.000 0.873 61 K CB 1.750 34.229 32.500 -0.034 0.000 1.107 61 K HN 0.625 nan 8.250 nan 0.000 0.432 62 L N 4.008 125.202 121.223 -0.049 0.000 2.417 62 L HA 0.403 4.743 4.340 -0.000 0.000 0.268 62 L C -1.089 175.753 176.870 -0.046 0.000 1.158 62 L CA -1.604 53.206 54.840 -0.050 0.000 0.819 62 L CB 0.259 42.293 42.059 -0.041 0.000 1.112 62 L HN 0.503 nan 8.230 nan 0.000 0.458 63 P HA 0.340 nan 4.420 nan 0.000 0.279 63 P C -1.190 176.066 177.300 -0.073 0.000 1.252 63 P CA -0.334 62.735 63.100 -0.052 0.000 0.811 63 P CB 2.410 34.087 31.700 -0.040 0.000 1.035 64 V N 0.378 120.244 119.914 -0.079 0.000 2.932 64 V HA 0.339 4.459 4.120 -0.000 0.000 0.307 64 V C -0.696 175.339 176.094 -0.099 0.000 1.147 64 V CA -0.416 61.822 62.300 -0.104 0.000 0.951 64 V CB 2.414 34.166 31.823 -0.118 0.000 1.031 64 V HN 0.686 nan 8.190 nan 0.000 0.426 65 T N 7.321 121.816 114.554 -0.098 0.000 2.780 65 T HA 0.518 4.868 4.350 -0.000 0.000 0.294 65 T C -0.058 174.540 174.700 -0.169 0.000 0.949 65 T CA -0.046 62.007 62.100 -0.080 0.000 1.074 65 T CB 0.788 69.642 68.868 -0.024 0.000 0.910 65 T HN 0.437 nan 8.240 nan 0.000 0.501 66 L N 1.981 122.999 121.223 -0.343 0.000 2.482 66 L HA 0.630 4.970 4.340 -0.000 0.000 0.242 66 L C 1.206 177.599 176.870 -0.794 0.000 1.210 66 L CA 0.480 54.912 54.840 -0.680 0.000 0.819 66 L CB -0.022 41.388 42.059 -1.082 0.000 1.203 66 L HN 0.975 nan 8.230 nan 0.000 0.495 67 G N -0.353 108.018 108.800 -0.716 0.000 2.662 67 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.558 67 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.558 67 G C -0.035 174.833 174.900 -0.054 0.000 1.081 67 G CA -0.018 44.957 45.100 -0.208 0.000 1.261 67 G HN 1.017 nan 8.290 nan 0.000 0.559 68 H N -0.188 118.875 119.070 -0.012 0.000 2.549 68 H HA 0.274 4.830 4.556 0.000 0.000 0.279 68 H C 0.075 175.460 175.328 0.094 0.000 1.018 68 H CA 0.383 56.465 56.048 0.056 0.000 1.175 68 H CB 0.962 30.762 29.762 0.063 0.000 1.485 68 H HN 0.554 nan 8.280 nan 0.000 0.543 69 E N 2.114 122.181 120.200 -0.221 0.000 2.267 69 E HA 0.374 4.724 4.350 -0.000 0.000 0.241 69 E C -0.566 176.029 176.600 -0.008 0.000 0.950 69 E CA -0.316 56.027 56.400 -0.095 0.000 0.776 69 E CB 1.330 30.938 29.700 -0.153 0.000 1.207 69 E HN 0.344 nan 8.360 nan 0.000 0.436 70 I N 1.677 122.265 120.570 0.032 0.000 2.392 70 I HA 0.686 4.856 4.170 -0.000 0.000 0.295 70 I C -0.045 176.118 176.117 0.077 0.000 0.985 70 I CA -0.813 60.520 61.300 0.056 0.000 1.221 70 I CB 1.696 39.737 38.000 0.068 0.000 1.366 70 I HN 0.353 nan 8.210 nan 0.000 0.467 71 A N 4.034 126.897 122.820 0.072 0.000 2.532 71 A HA 0.884 5.204 4.320 -0.000 0.000 0.296 71 A C -0.542 177.080 177.584 0.063 0.000 1.058 71 A CA -0.119 51.970 52.037 0.086 0.000 0.729 71 A CB 1.589 20.639 19.000 0.083 0.000 1.285 71 A HN 1.001 nan 8.150 nan 0.000 0.396 72 G N 0.729 109.573 108.800 0.072 0.000 2.340 72 G HA2 0.508 4.468 3.960 -0.000 0.000 0.299 72 G HA3 0.508 4.468 3.960 -0.000 0.000 0.299 72 G C -1.645 173.294 174.900 0.066 0.000 1.291 72 G CA -0.851 44.280 45.100 0.051 0.000 0.841 72 G HN 0.663 nan 8.290 nan 0.000 0.500 73 K N 0.127 120.561 120.400 0.056 0.000 2.130 73 K HA 0.495 4.815 4.320 -0.000 0.000 0.268 73 K C -0.060 176.593 176.600 0.088 0.000 0.983 73 K CA -0.580 55.749 56.287 0.070 0.000 0.893 73 K CB 2.146 34.680 32.500 0.058 0.000 1.066 73 K HN 0.330 nan 8.250 nan 0.000 0.450 74 I N 3.152 123.778 120.570 0.094 0.000 2.581 74 I HA -0.102 4.068 4.170 -0.000 0.000 0.285 74 I C 1.452 177.628 176.117 0.100 0.000 1.129 74 I CA 0.324 61.681 61.300 0.096 0.000 1.397 74 I CB 0.618 38.675 38.000 0.094 0.000 1.399 74 I HN 0.741 nan 8.210 nan 0.000 0.537 75 E N 5.667 125.941 120.200 0.123 0.000 2.075 75 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 75 E C 0.208 176.850 176.600 0.069 0.000 0.969 75 E CA 1.020 57.498 56.400 0.129 0.000 0.815 75 E CB 0.431 30.260 29.700 0.216 0.000 0.776 75 E HN 0.659 nan 8.360 nan 0.000 0.457 76 E N -0.682 119.551 120.200 0.055 0.000 2.375 76 E HA 0.385 4.735 4.350 -0.000 0.000 0.280 76 E C -1.540 175.074 176.600 0.022 0.000 0.972 76 E CA -0.699 55.716 56.400 0.025 0.000 0.782 76 E CB 1.759 31.460 29.700 0.002 0.000 1.229 76 E HN 0.010 nan 8.360 nan 0.000 0.439 77 V N 0.549 120.467 119.914 0.007 0.000 2.769 77 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 77 V C 0.573 176.654 176.094 -0.022 0.000 1.058 77 V CA -0.114 62.179 62.300 -0.011 0.000 0.952 77 V CB 1.390 33.196 31.823 -0.028 0.000 1.019 77 V HN 0.709 nan 8.190 nan 0.000 0.445 78 G N 1.618 110.401 108.800 -0.027 0.000 2.667 78 G HA2 0.234 4.194 3.960 -0.000 0.000 0.250 78 G HA3 0.234 4.194 3.960 -0.000 0.000 0.250 78 G C 0.495 175.370 174.900 -0.042 0.000 1.212 78 G CA 0.334 45.421 45.100 -0.022 0.000 0.874 78 G HN 1.081 nan 8.290 nan 0.000 0.561 79 D N -1.150 119.234 120.400 -0.027 0.000 2.371 79 D HA -0.053 4.587 4.640 -0.000 0.000 0.234 79 D C 1.000 177.278 176.300 -0.038 0.000 1.049 79 D CA 0.569 54.551 54.000 -0.030 0.000 0.907 79 D CB 0.281 41.072 40.800 -0.015 0.000 0.891 79 D HN 0.639 nan 8.370 nan 0.000 0.531 80 E N -0.249 119.921 120.200 -0.050 0.000 2.514 80 E HA 0.114 4.464 4.350 -0.000 0.000 0.215 80 E C 0.156 176.659 176.600 -0.163 0.000 0.946 80 E CA -0.209 56.166 56.400 -0.042 0.000 1.038 80 E CB 1.534 31.248 29.700 0.024 0.000 1.069 80 E HN 0.034 nan 8.360 nan 0.000 0.503 81 V N 2.179 121.915 119.914 -0.296 0.000 2.673 81 V HA 0.014 4.134 4.120 -0.000 0.000 0.303 81 V C 0.178 175.916 176.094 -0.594 0.000 1.046 81 V CA 0.297 62.159 62.300 -0.730 0.000 1.126 81 V CB 1.072 32.645 31.823 -0.418 0.000 0.934 81 V HN -0.098 nan 8.190 nan 0.000 0.487 82 V N 3.147 122.550 119.914 -0.852 0.000 2.760 82 V HA 0.784 4.904 4.120 -0.000 0.000 0.309 82 V C 0.732 176.740 176.094 -0.143 0.000 1.077 82 V CA 0.283 62.398 62.300 -0.307 0.000 0.910 82 V CB 1.251 33.004 31.823 -0.117 0.000 1.008 82 V HN 1.128 nan 8.190 nan 0.000 0.424 83 G N 3.197 111.911 108.800 -0.144 0.000 2.176 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 83 G C -0.443 174.116 174.900 -0.569 0.000 0.979 83 G CA 0.465 45.385 45.100 -0.300 0.000 0.641 83 G HN 0.716 nan 8.290 nan 0.000 0.530 84 Y N 0.149 120.391 120.300 -0.096 0.000 2.492 84 Y HA 0.706 5.256 4.550 -0.000 0.000 0.346 84 Y C 0.307 176.170 175.900 -0.062 0.000 0.997 84 Y CA -0.614 57.451 58.100 -0.058 0.000 1.025 84 Y CB 2.361 40.802 38.460 -0.031 0.000 1.263 84 Y HN 0.165 nan 8.280 nan 0.000 0.454 85 S N 1.124 116.890 115.700 0.110 0.000 2.632 85 S HA 0.409 4.879 4.470 -0.000 0.000 0.289 85 S C -1.045 173.596 174.600 0.068 0.000 1.115 85 S CA -1.282 56.952 58.200 0.055 0.000 0.889 85 S CB 1.948 65.158 63.200 0.017 0.000 1.116 85 S HN 0.537 nan 8.310 nan 0.000 0.486 86 K N 0.204 120.633 120.400 0.047 0.000 2.485 86 K HA 0.303 4.623 4.320 -0.000 0.000 0.277 86 K C 1.186 177.817 176.600 0.053 0.000 0.990 86 K CA 1.321 57.639 56.287 0.052 0.000 0.994 86 K CB -0.157 32.367 32.500 0.039 0.000 0.906 86 K HN 0.945 nan 8.250 nan 0.000 0.488 87 G N 2.868 111.705 108.800 0.062 0.000 2.258 87 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.233 87 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.233 87 G C -0.332 174.606 174.900 0.063 0.000 1.006 87 G CA 0.125 45.258 45.100 0.055 0.000 0.620 87 G HN 0.725 nan 8.290 nan 0.000 0.511 88 D N 0.677 121.125 120.400 0.079 0.000 2.455 88 D HA 0.374 5.013 4.640 -0.000 0.000 0.241 88 D C 0.391 176.754 176.300 0.104 0.000 1.138 88 D CA 0.018 54.076 54.000 0.097 0.000 0.877 88 D CB 1.425 42.316 40.800 0.151 0.000 1.187 88 D HN 0.258 nan 8.370 nan 0.000 0.451 89 L N 3.696 124.977 121.223 0.097 0.000 2.276 89 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 89 L C -0.427 176.525 176.870 0.136 0.000 1.061 89 L CA -0.315 54.584 54.840 0.099 0.000 0.807 89 L CB 1.127 43.234 42.059 0.080 0.000 1.177 89 L HN 0.227 nan 8.230 nan 0.000 0.429 90 V N 2.083 122.085 119.914 0.147 0.000 3.159 90 V HA 1.030 5.150 4.120 -0.000 0.000 0.308 90 V C -0.547 175.669 176.094 0.203 0.000 1.190 90 V CA -0.474 61.943 62.300 0.195 0.000 1.037 90 V CB 1.250 33.187 31.823 0.190 0.000 1.060 90 V HN 0.977 nan 8.190 nan 0.000 0.437 91 A N 1.368 124.362 122.820 0.290 0.000 2.354 91 A HA 0.993 5.313 4.320 -0.000 0.000 0.321 91 A C -0.770 177.048 177.584 0.390 0.000 1.125 91 A CA -0.795 51.432 52.037 0.317 0.000 0.799 91 A CB 1.947 21.174 19.000 0.378 0.000 1.293 91 A HN 1.617 nan 8.150 nan 0.000 0.452 92 V N 1.439 121.495 119.914 0.237 0.000 2.709 92 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 92 V C -0.485 175.446 176.094 -0.271 0.000 1.062 92 V CA -0.998 61.359 62.300 0.095 0.000 0.901 92 V CB 1.961 33.827 31.823 0.072 0.000 1.003 92 V HN 0.895 nan 8.190 nan 0.000 0.425 93 N N 6.171 124.609 118.700 -0.437 0.000 2.415 93 N HA 0.291 5.031 4.740 -0.000 0.000 0.246 93 N C -1.261 174.062 175.510 -0.311 0.000 1.078 93 N CA -2.094 50.576 53.050 -0.633 0.000 0.942 93 N CB 1.655 39.857 38.487 -0.476 0.000 1.140 93 N HN 0.365 nan 8.380 nan 0.000 0.501 94 P HA -0.055 nan 4.420 nan 0.000 0.225 94 P C 0.205 177.339 177.300 -0.277 0.000 1.156 94 P CA 0.254 63.287 63.100 -0.111 0.000 0.787 94 P CB 0.495 32.293 31.700 0.163 0.000 0.802 95 L N 1.481 122.400 121.223 -0.507 0.000 2.268 95 L HA 0.281 4.621 4.340 -0.000 0.000 0.289 95 L C -0.374 176.142 176.870 -0.591 0.000 1.064 95 L CA -0.148 54.244 54.840 -0.746 0.000 0.824 95 L CB 0.119 41.615 42.059 -0.939 0.000 1.202 95 L HN -0.113 nan 8.230 nan 0.000 0.433 96 Q N 3.731 123.182 119.800 -0.582 0.000 2.327 96 Q HA 0.589 4.929 4.340 -0.000 0.000 0.270 96 Q C 0.168 175.999 176.000 -0.282 0.000 1.022 96 Q CA -0.639 54.795 55.803 -0.616 0.000 0.773 96 Q CB 1.781 29.910 28.738 -1.016 0.000 1.251 96 Q HN 0.809 nan 8.270 nan 0.000 0.457 97 G N 1.279 109.999 108.800 -0.133 0.000 2.527 97 G HA2 0.117 4.076 3.960 -0.000 0.000 0.248 97 G HA3 0.117 4.076 3.960 -0.000 0.000 0.248 97 G C 0.605 175.484 174.900 -0.035 0.000 1.231 97 G CA -0.411 44.649 45.100 -0.067 0.000 0.838 97 G HN 0.771 nan 8.290 nan 0.000 0.570 98 E N 0.073 120.259 120.200 -0.024 0.000 2.347 98 E HA 0.170 4.520 4.350 -0.000 0.000 0.196 98 E C 1.779 178.379 176.600 -0.001 0.000 1.008 98 E CA 0.994 57.389 56.400 -0.009 0.000 0.852 98 E CB -0.097 29.604 29.700 0.002 0.000 0.783 98 E HN 1.199 nan 8.360 nan 0.000 0.505 99 G N 0.490 109.289 108.800 -0.000 0.000 2.268 99 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.240 99 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.240 99 G C 1.268 176.164 174.900 -0.006 0.000 1.010 99 G CA 0.371 45.466 45.100 -0.007 0.000 0.618 99 G HN 0.392 nan 8.290 nan 0.000 0.516 100 N N 0.387 119.090 118.700 0.006 0.000 2.368 100 N HA 0.086 4.826 4.740 -0.000 0.000 0.176 100 N C 1.816 177.338 175.510 0.019 0.000 1.021 100 N CA 1.302 54.358 53.050 0.010 0.000 0.888 100 N CB -0.272 38.225 38.487 0.016 0.000 0.995 100 N HN 1.073 nan 8.380 nan 0.000 0.437 101 C N -0.528 118.796 119.300 0.039 0.000 2.705 101 C HA 0.145 4.605 4.460 -0.000 0.000 0.365 101 C C 1.994 177.013 174.990 0.047 0.000 1.353 101 C CA -1.001 58.063 59.018 0.076 0.000 2.339 101 C CB -0.673 27.148 27.740 0.135 0.000 2.576 101 C HN 0.562 nan 8.230 nan 0.000 0.716 102 Y N 1.201 121.446 120.300 -0.092 0.000 2.081 102 Y HA -0.182 4.367 4.550 -0.000 0.000 0.280 102 Y C 2.162 177.871 175.900 -0.318 0.000 1.163 102 Y CA 2.450 60.396 58.100 -0.256 0.000 1.135 102 Y CB -0.812 37.382 38.460 -0.443 0.000 0.970 102 Y HN 0.781 nan 8.280 nan 0.000 0.498 103 Y N -1.297 118.971 120.300 -0.053 0.000 2.224 103 Y HA -0.242 4.308 4.550 -0.000 0.000 0.289 103 Y C 2.888 178.681 175.900 -0.178 0.000 1.146 103 Y CA 1.410 59.415 58.100 -0.158 0.000 1.182 103 Y CB -1.167 37.265 38.460 -0.047 0.000 0.983 103 Y HN 0.226 nan 8.280 nan 0.000 0.524 104 C N -0.114 119.186 119.300 0.001 0.000 2.446 104 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 104 C C 2.710 177.646 174.990 -0.091 0.000 1.275 104 C CA 0.772 59.774 59.018 -0.026 0.000 1.727 104 C CB -0.871 26.865 27.740 -0.006 0.000 2.010 104 C HN 0.494 nan 8.230 nan 0.000 0.486 105 R N 1.201 121.610 120.500 -0.151 0.000 2.096 105 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 105 R C 1.805 177.974 176.300 -0.218 0.000 1.127 105 R CA 1.573 57.570 56.100 -0.170 0.000 0.968 105 R CB -0.492 29.706 30.300 -0.171 0.000 0.861 105 R HN 0.726 nan 8.270 nan 0.000 0.440 106 I N -2.929 117.430 120.570 -0.350 0.000 3.735 106 I HA 0.329 4.499 4.170 -0.000 0.000 0.310 106 I C 0.726 176.756 176.117 -0.147 0.000 1.270 106 I CA 0.576 61.695 61.300 -0.302 0.000 1.207 106 I CB 0.420 38.120 38.000 -0.502 0.000 1.013 106 I HN 0.175 nan 8.210 nan 0.000 0.452 107 G N 1.575 110.317 108.800 -0.098 0.000 2.132 107 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.228 107 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.228 107 G C -0.023 174.906 174.900 0.049 0.000 1.000 107 G CA 0.016 45.103 45.100 -0.020 0.000 0.693 107 G HN 0.519 nan 8.290 nan 0.000 0.515 108 E N 0.512 120.744 120.200 0.053 0.000 3.659 108 E HA 0.162 4.512 4.350 -0.000 0.000 0.217 108 E C 1.439 178.057 176.600 0.030 0.000 1.141 108 E CA 0.239 56.717 56.400 0.130 0.000 1.340 108 E CB 0.119 29.890 29.700 0.118 0.000 1.295 108 E HN 0.890 nan 8.360 nan 0.000 0.434 109 E N 0.824 121.076 120.200 0.086 0.000 2.331 109 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 109 E C 1.378 177.947 176.600 -0.051 0.000 1.008 109 E CA 1.083 57.496 56.400 0.022 0.000 0.843 109 E CB -0.325 29.400 29.700 0.042 0.000 0.761 109 E HN 0.376 nan 8.360 nan 0.000 0.507 110 H N 0.796 119.802 119.070 -0.107 0.000 2.524 110 H HA 0.028 4.584 4.556 -0.000 0.000 0.282 110 H C 1.489 176.698 175.328 -0.199 0.000 1.016 110 H CA 0.573 56.493 56.048 -0.214 0.000 1.270 110 H CB -0.213 29.437 29.762 -0.186 0.000 1.394 110 H HN 0.281 nan 8.280 nan 0.000 0.568 111 L N 1.114 121.969 121.223 -0.614 0.000 2.741 111 L HA 0.153 4.493 4.340 -0.000 0.000 0.237 111 L C 0.735 177.390 176.870 -0.358 0.000 1.178 111 L CA -0.584 53.924 54.840 -0.553 0.000 0.973 111 L CB 0.190 41.787 42.059 -0.770 0.000 1.255 111 L HN 0.177 nan 8.230 nan 0.000 0.498 112 C N 0.921 120.119 119.300 -0.170 0.000 2.641 112 C HA -0.094 4.366 4.460 -0.000 0.000 0.412 112 C C 1.894 176.866 174.990 -0.031 0.000 1.312 112 C CA -0.076 58.922 59.018 -0.034 0.000 1.838 112 C CB 0.342 28.055 27.740 -0.046 0.000 2.682 112 C HN 0.489 nan 8.230 nan 0.000 0.627 113 D N 1.413 121.844 120.400 0.051 0.000 2.224 113 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 113 D C 0.731 177.049 176.300 0.030 0.000 0.965 113 D CA 1.297 55.324 54.000 0.046 0.000 0.852 113 D CB 0.047 40.903 40.800 0.093 0.000 0.947 113 D HN 0.623 nan 8.370 nan 0.000 0.494 114 S N 1.264 116.980 115.700 0.026 0.000 2.317 114 S HA 0.237 4.707 4.470 -0.000 0.000 0.144 114 S C -2.500 172.106 174.600 0.009 0.000 1.660 114 S CA -1.025 57.190 58.200 0.025 0.000 1.273 114 S CB 2.284 65.501 63.200 0.029 0.000 1.330 114 S HN 0.091 nan 8.310 nan 0.000 0.395 115 P HA 0.360 nan 4.420 nan 0.000 0.276 115 P C -0.652 176.642 177.300 -0.009 0.000 1.261 115 P CA -0.717 62.358 63.100 -0.042 0.000 0.800 115 P CB 0.943 32.581 31.700 -0.103 0.000 1.066 116 R N 1.179 121.631 120.500 -0.081 0.000 2.246 116 R HA 0.305 4.645 4.340 -0.000 0.000 0.332 116 R C -1.322 174.946 176.300 -0.054 0.000 0.974 116 R CA -0.481 55.570 56.100 -0.082 0.000 0.837 116 R CB 0.310 30.459 30.300 -0.252 0.000 1.145 116 R HN 0.486 nan 8.270 nan 0.000 0.467 117 W N 8.371 129.595 121.300 -0.126 0.000 2.338 117 W HA 0.294 4.954 4.660 -0.000 0.000 0.315 117 W C -1.011 175.479 176.519 -0.047 0.000 1.005 117 W CA -1.554 55.715 57.345 -0.126 0.000 1.380 117 W CB 0.555 29.929 29.460 -0.144 0.000 1.235 117 W HN 0.500 nan 8.180 nan 0.000 0.409 118 L N 5.823 127.227 121.223 0.302 0.000 2.559 118 L HA 0.187 4.527 4.340 -0.000 0.000 0.274 118 L C 1.489 178.471 176.870 0.186 0.000 1.205 118 L CA 1.430 56.420 54.840 0.250 0.000 0.907 118 L CB -0.218 41.943 42.059 0.171 0.000 1.153 118 L HN 0.828 nan 8.230 nan 0.000 0.490 119 G N 2.818 111.663 108.800 0.074 0.000 2.176 119 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 119 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 119 G C 0.604 175.373 174.900 -0.218 0.000 0.979 119 G CA 0.215 45.277 45.100 -0.064 0.000 0.641 119 G HN 0.510 nan 8.290 nan 0.000 0.530 120 I N 0.437 120.843 120.570 -0.273 0.000 3.623 120 I HA 0.192 4.362 4.170 -0.000 0.000 0.253 120 I C 1.624 177.586 176.117 -0.259 0.000 1.144 120 I CA 1.694 62.706 61.300 -0.480 0.000 1.461 120 I CB -0.858 36.536 38.000 -1.009 0.000 1.575 120 I HN 0.345 nan 8.210 nan 0.000 0.445 121 N N -0.058 118.589 118.700 -0.089 0.000 2.197 121 N HA 0.138 4.877 4.740 -0.000 0.000 0.228 121 N C -0.506 175.080 175.510 0.126 0.000 1.212 121 N CA -0.144 52.904 53.050 -0.003 0.000 0.883 121 N CB 0.529 39.034 38.487 0.029 0.000 1.107 121 N HN 0.155 nan 8.380 nan 0.000 0.519 122 F N 0.487 120.407 119.950 -0.050 0.000 2.619 122 F HA 0.354 4.881 4.527 -0.000 0.000 0.308 122 F C -1.024 174.757 175.800 -0.033 0.000 1.097 122 F CA -1.013 56.973 58.000 -0.023 0.000 0.953 122 F CB 1.562 40.564 39.000 0.004 0.000 1.287 122 F HN -0.220 nan 8.300 nan 0.000 0.446 123 D N 2.671 122.912 120.400 -0.264 0.000 2.531 123 D HA 0.260 4.900 4.640 -0.000 0.000 0.239 123 D C 0.378 176.723 176.300 0.076 0.000 1.144 123 D CA 0.748 54.685 54.000 -0.104 0.000 0.869 123 D CB 1.168 41.867 40.800 -0.168 0.000 1.160 123 D HN 0.742 nan 8.370 nan 0.000 0.484 124 G N 0.521 109.338 108.800 0.028 0.000 2.782 124 G HA2 0.443 4.403 3.960 -0.000 0.000 0.201 124 G HA3 0.443 4.403 3.960 -0.000 0.000 0.201 124 G C 0.562 175.515 174.900 0.088 0.000 1.374 124 G CA 0.025 45.160 45.100 0.058 0.000 1.039 124 G HN 0.431 nan 8.290 nan 0.000 0.576 125 A N -1.524 121.363 122.820 0.112 0.000 2.251 125 A HA 0.279 4.599 4.320 -0.000 0.000 0.209 125 A C 0.592 178.313 177.584 0.229 0.000 1.187 125 A CA -0.027 52.097 52.037 0.145 0.000 0.823 125 A CB -0.319 18.750 19.000 0.115 0.000 0.846 125 A HN 0.414 nan 8.150 nan 0.000 0.486 126 Y N 0.794 121.089 120.300 -0.009 0.000 3.057 126 Y HA 0.456 5.006 4.550 -0.000 0.000 0.389 126 Y C 0.897 176.790 175.900 -0.011 0.000 1.049 126 Y CA -0.289 57.801 58.100 -0.016 0.000 1.876 126 Y CB -1.214 37.237 38.460 -0.016 0.000 1.918 126 Y HN 0.419 nan 8.280 nan 0.000 0.446 127 A N -0.911 121.977 122.820 0.113 0.000 2.581 127 A HA 0.483 4.802 4.320 -0.000 0.000 0.290 127 A C 0.728 178.307 177.584 -0.008 0.000 1.119 127 A CA -0.733 51.341 52.037 0.062 0.000 0.670 127 A CB 0.765 19.819 19.000 0.090 0.000 1.280 127 A HN 0.245 nan 8.150 nan 0.000 0.425 128 E N -1.055 119.124 120.200 -0.035 0.000 2.208 128 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 128 E C -0.788 175.493 176.600 -0.531 0.000 0.988 128 E CA 1.324 57.574 56.400 -0.251 0.000 0.828 128 E CB 0.007 29.594 29.700 -0.189 0.000 0.763 128 E HN 0.514 nan 8.360 nan 0.000 0.478 129 Y N -1.353 118.969 120.300 0.038 0.000 2.553 129 Y HA 0.513 5.063 4.550 -0.000 0.000 0.347 129 Y C -0.593 175.339 175.900 0.053 0.000 1.019 129 Y CA -1.058 57.068 58.100 0.043 0.000 1.032 129 Y CB 2.112 40.593 38.460 0.035 0.000 1.284 129 Y HN -0.309 nan 8.280 nan 0.000 0.466 130 V N 3.780 123.826 119.914 0.221 0.000 2.932 130 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 130 V C -1.603 174.593 176.094 0.170 0.000 1.147 130 V CA -0.752 61.650 62.300 0.170 0.000 0.951 130 V CB 1.970 33.876 31.823 0.137 0.000 1.031 130 V HN 0.630 nan 8.190 nan 0.000 0.426 131 I N 5.912 126.593 120.570 0.185 0.000 2.365 131 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 131 I C -0.121 176.105 176.117 0.181 0.000 1.004 131 I CA -0.215 61.197 61.300 0.187 0.000 1.311 131 I CB 1.724 39.860 38.000 0.227 0.000 1.401 131 I HN 0.344 nan 8.210 nan 0.000 0.491 132 V N 10.040 130.025 119.914 0.118 0.000 2.333 132 V HA 0.184 4.304 4.120 -0.000 0.000 0.274 132 V C -1.462 174.669 176.094 0.062 0.000 1.028 132 V CA -1.260 61.086 62.300 0.076 0.000 0.851 132 V CB 1.347 33.219 31.823 0.083 0.000 1.000 132 V HN 0.579 nan 8.190 nan 0.000 0.456 133 P HA -0.179 nan 4.420 nan 0.000 0.217 133 P C 0.349 177.719 177.300 0.116 0.000 1.158 133 P CA 1.641 64.729 63.100 -0.020 0.000 0.887 133 P CB 0.125 31.705 31.700 -0.200 0.000 0.792 134 H N -2.681 116.447 119.070 0.096 0.000 2.759 134 H HA 0.095 4.651 4.556 -0.000 0.000 0.354 134 H C 0.472 175.817 175.328 0.028 0.000 1.074 134 H CA -0.786 55.299 56.048 0.062 0.000 1.226 134 H CB 1.006 30.765 29.762 -0.005 0.000 1.648 134 H HN -0.021 nan 8.280 nan 0.000 0.529 135 Y N 3.738 123.998 120.300 -0.066 0.000 2.384 135 Y HA -0.143 4.407 4.550 -0.000 0.000 0.289 135 Y C 2.007 177.893 175.900 -0.023 0.000 1.152 135 Y CA 1.180 59.201 58.100 -0.132 0.000 1.258 135 Y CB -0.338 37.966 38.460 -0.259 0.000 0.979 135 Y HN 0.444 nan 8.280 nan 0.000 0.549 136 K N -0.490 119.830 120.400 -0.133 0.000 2.360 136 K HA -0.184 4.136 4.320 -0.000 0.000 0.201 136 K C 0.608 177.059 176.600 -0.248 0.000 1.046 136 K CA 1.452 57.584 56.287 -0.258 0.000 0.945 136 K CB -0.743 31.404 32.500 -0.588 0.000 0.750 136 K HN 0.404 nan 8.250 nan 0.000 0.464 137 Y N 1.351 121.674 120.300 0.038 0.000 2.490 137 Y HA 0.241 4.791 4.550 -0.000 0.000 0.281 137 Y C 0.916 176.924 175.900 0.180 0.000 1.174 137 Y CA -0.090 58.050 58.100 0.068 0.000 1.295 137 Y CB -0.149 38.296 38.460 -0.026 0.000 1.062 137 Y HN 0.002 nan 8.280 nan 0.000 0.522 138 M N -1.125 118.621 119.600 0.244 0.000 2.471 138 M HA 0.291 4.771 4.480 -0.000 0.000 0.309 138 M C -1.397 175.155 176.300 0.420 0.000 1.186 138 M CA -0.785 54.681 55.300 0.276 0.000 1.008 138 M CB 1.469 34.047 32.600 -0.035 0.000 1.551 138 M HN -0.004 nan 8.290 nan 0.000 0.477 139 Y N 0.849 121.321 120.300 0.286 0.000 2.332 139 Y HA 0.334 4.884 4.550 -0.000 0.000 0.325 139 Y C -0.977 175.017 175.900 0.156 0.000 1.054 139 Y CA -0.970 57.213 58.100 0.139 0.000 1.119 139 Y CB 1.245 39.585 38.460 -0.199 0.000 1.168 139 Y HN 0.499 nan 8.280 nan 0.000 0.439 140 K N 6.763 127.144 120.400 -0.032 0.000 2.412 140 K HA 0.236 4.556 4.320 -0.000 0.000 0.284 140 K C -0.803 175.862 176.600 0.108 0.000 1.046 140 K CA 0.086 56.405 56.287 0.053 0.000 0.999 140 K CB 0.428 32.890 32.500 -0.063 0.000 0.941 140 K HN 0.613 nan 8.250 nan 0.000 0.474 141 L N 2.362 123.689 121.223 0.174 0.000 2.326 141 L HA 0.223 4.563 4.340 -0.000 0.000 0.278 141 L C 1.462 178.391 176.870 0.097 0.000 1.092 141 L CA -0.336 54.606 54.840 0.170 0.000 0.810 141 L CB 1.217 43.362 42.059 0.143 0.000 1.153 141 L HN 0.562 nan 8.230 nan 0.000 0.439 142 R N 0.946 121.498 120.500 0.088 0.000 2.492 142 R HA 0.224 4.564 4.340 -0.000 0.000 0.219 142 R C 1.549 177.875 176.300 0.043 0.000 0.886 142 R CA 0.207 56.337 56.100 0.050 0.000 1.003 142 R CB 0.288 30.608 30.300 0.034 0.000 1.345 142 R HN 0.702 nan 8.270 nan 0.000 0.631 143 R N -0.469 120.061 120.500 0.051 0.000 2.276 143 R HA 0.422 4.762 4.340 -0.000 0.000 0.195 143 R C 0.562 176.883 176.300 0.035 0.000 0.908 143 R CA 0.168 56.290 56.100 0.036 0.000 1.083 143 R CB -0.060 30.259 30.300 0.032 0.000 1.182 143 R HN 0.237 nan 8.270 nan 0.000 0.608 144 L N 2.846 124.095 121.223 0.044 0.000 2.399 144 L HA 0.185 4.525 4.340 -0.000 0.000 0.266 144 L C 0.291 177.188 176.870 0.046 0.000 1.114 144 L CA -0.779 54.085 54.840 0.039 0.000 0.804 144 L CB 0.693 42.774 42.059 0.038 0.000 1.146 144 L HN 0.137 nan 8.230 nan 0.000 0.451 145 N N 0.847 119.570 118.700 0.038 0.000 2.502 145 N HA 0.396 5.136 4.740 -0.000 0.000 0.280 145 N C 0.508 176.044 175.510 0.044 0.000 1.223 145 N CA -0.187 52.886 53.050 0.038 0.000 0.966 145 N CB 0.945 39.448 38.487 0.027 0.000 1.203 145 N HN 0.580 nan 8.380 nan 0.000 0.565 146 A N 0.066 122.912 122.820 0.043 0.000 1.892 146 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 146 A C 1.994 179.600 177.584 0.037 0.000 1.188 146 A CA 2.123 54.187 52.037 0.046 0.000 0.631 146 A CB -1.316 17.705 19.000 0.035 0.000 0.822 146 A HN 0.480 nan 8.150 nan 0.000 0.447 147 V N 0.091 120.020 119.914 0.024 0.000 2.343 147 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 147 V C 2.365 178.473 176.094 0.023 0.000 1.051 147 V CA 2.370 64.681 62.300 0.017 0.000 1.036 147 V CB -0.921 30.908 31.823 0.009 0.000 0.654 147 V HN 0.681 nan 8.190 nan 0.000 0.451 148 E N 0.303 120.518 120.200 0.026 0.000 2.152 148 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 148 E C 2.249 178.870 176.600 0.035 0.000 0.983 148 E CA 1.134 57.550 56.400 0.027 0.000 0.818 148 E CB -0.274 29.440 29.700 0.023 0.000 0.758 148 E HN 0.612 nan 8.360 nan 0.000 0.467 149 A N 1.525 124.373 122.820 0.047 0.000 1.898 149 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 149 A C 2.412 180.045 177.584 0.081 0.000 1.183 149 A CA 1.076 53.151 52.037 0.064 0.000 0.622 149 A CB -0.542 18.509 19.000 0.084 0.000 0.824 149 A HN 0.254 nan 8.150 nan 0.000 0.444 150 A N 0.772 123.633 122.820 0.069 0.000 1.896 150 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 150 A C 0.178 177.795 177.584 0.056 0.000 1.206 150 A CA 2.315 54.388 52.037 0.061 0.000 0.647 150 A CB -1.884 17.137 19.000 0.037 0.000 0.828 150 A HN 0.452 nan 8.150 nan 0.000 0.455 151 P HA -0.078 nan 4.420 nan 0.000 0.220 151 P C 1.144 178.491 177.300 0.078 0.000 1.148 151 P CA 0.555 63.689 63.100 0.056 0.000 0.803 151 P CB -0.048 31.680 31.700 0.047 0.000 0.782 152 L N -0.487 120.786 121.223 0.084 0.000 2.191 152 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 152 L C 2.220 179.174 176.870 0.140 0.000 1.103 152 L CA 2.150 57.051 54.840 0.102 0.000 0.769 152 L CB -2.172 39.938 42.059 0.084 0.000 0.908 152 L HN 0.127 nan 8.230 nan 0.000 0.438 153 T N -5.806 108.824 114.554 0.127 0.000 3.072 153 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 153 T C 1.755 176.481 174.700 0.044 0.000 1.127 153 T CA 0.956 63.077 62.100 0.034 0.000 1.107 153 T CB -0.559 68.296 68.868 -0.023 0.000 0.910 153 T HN 0.398 nan 8.240 nan 0.000 0.513 154 C N -0.017 119.353 119.300 0.116 0.000 2.926 154 C HA 0.403 4.863 4.460 -0.000 0.000 0.272 154 C C 2.868 177.952 174.990 0.156 0.000 2.141 154 C CA 0.611 59.740 59.018 0.186 0.000 1.841 154 C CB 0.062 27.964 27.740 0.270 0.000 1.421 154 C HN 0.480 nan 8.230 nan 0.000 0.756 155 S N 0.981 116.766 115.700 0.141 0.000 2.399 155 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 155 S C 1.786 176.451 174.600 0.109 0.000 1.022 155 S CA 1.541 59.813 58.200 0.120 0.000 0.983 155 S CB -0.701 62.559 63.200 0.100 0.000 0.803 155 S HN 0.844 nan 8.310 nan 0.000 0.480 156 G N 1.825 110.689 108.800 0.106 0.000 2.433 156 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 156 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 156 G C 1.343 176.321 174.900 0.131 0.000 1.186 156 G CA 0.608 45.773 45.100 0.109 0.000 0.779 156 G HN 0.464 nan 8.290 nan 0.000 0.543 157 I N 0.749 121.389 120.570 0.116 0.000 2.163 157 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 157 I C 3.042 179.228 176.117 0.115 0.000 1.085 157 I CA 1.551 62.909 61.300 0.096 0.000 1.347 157 I CB -0.489 37.535 38.000 0.041 0.000 1.044 157 I HN 0.128 nan 8.210 nan 0.000 0.408 158 T N 0.013 114.631 114.554 0.106 0.000 2.652 158 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 158 T C 1.872 176.637 174.700 0.108 0.000 1.039 158 T CA 2.224 64.386 62.100 0.104 0.000 1.153 158 T CB -0.422 68.517 68.868 0.118 0.000 0.863 158 T HN 0.371 nan 8.240 nan 0.000 0.428 159 T N 0.749 115.370 114.554 0.111 0.000 2.788 159 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 159 T C 1.623 176.381 174.700 0.097 0.000 1.044 159 T CA 1.118 63.271 62.100 0.088 0.000 1.139 159 T CB -0.486 68.428 68.868 0.077 0.000 0.867 159 T HN 0.462 nan 8.240 nan 0.000 0.454 160 Y N 1.990 122.298 120.300 0.014 0.000 2.181 160 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 160 Y C 2.671 178.572 175.900 0.000 0.000 1.146 160 Y CA 1.465 59.568 58.100 0.006 0.000 1.164 160 Y CB -0.161 38.305 38.460 0.009 0.000 0.982 160 Y HN -0.032 nan 8.280 nan 0.000 0.515 161 R N 0.045 120.671 120.500 0.209 0.000 2.092 161 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 161 R C 2.358 178.670 176.300 0.019 0.000 1.119 161 R CA 1.105 57.269 56.100 0.105 0.000 0.970 161 R CB -0.494 29.850 30.300 0.074 0.000 0.864 161 R HN 0.425 nan 8.270 nan 0.000 0.440 162 A N 0.298 123.133 122.820 0.025 0.000 1.908 162 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 162 A C 2.220 179.778 177.584 -0.043 0.000 1.181 162 A CA 1.632 53.673 52.037 0.007 0.000 0.627 162 A CB -0.554 18.459 19.000 0.021 0.000 0.818 162 A HN 0.225 nan 8.150 nan 0.000 0.445 163 V N 0.056 119.920 119.914 -0.084 0.000 2.343 163 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 163 V C 2.634 178.643 176.094 -0.142 0.000 1.051 163 V CA 2.153 64.377 62.300 -0.127 0.000 1.036 163 V CB -0.816 30.901 31.823 -0.176 0.000 0.654 163 V HN 0.519 nan 8.190 nan 0.000 0.451 164 R N 0.193 120.586 120.500 -0.178 0.000 2.091 164 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 164 R C 2.316 178.579 176.300 -0.063 0.000 1.136 164 R CA 1.394 57.412 56.100 -0.136 0.000 0.959 164 R CB -0.347 29.885 30.300 -0.114 0.000 0.856 164 R HN 0.487 nan 8.270 nan 0.000 0.437 165 K N 0.209 120.587 120.400 -0.037 0.000 2.362 165 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 165 K C 1.818 178.402 176.600 -0.026 0.000 1.046 165 K CA 0.868 57.148 56.287 -0.011 0.000 0.952 165 K CB 0.071 32.580 32.500 0.016 0.000 0.753 165 K HN 0.147 nan 8.250 nan 0.000 0.466 166 A N 0.841 123.632 122.820 -0.049 0.000 2.168 166 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 166 A C 0.687 178.241 177.584 -0.051 0.000 1.152 166 A CA 0.501 52.502 52.037 -0.059 0.000 0.716 166 A CB -0.150 18.804 19.000 -0.076 0.000 0.794 166 A HN 0.175 nan 8.150 nan 0.000 0.465 167 S N -1.108 114.565 115.700 -0.045 0.000 3.628 167 S HA -0.141 4.329 4.470 -0.000 0.000 0.373 167 S C 0.090 174.667 174.600 -0.038 0.000 0.968 167 S CA 0.683 58.861 58.200 -0.036 0.000 1.215 167 S CB -2.001 61.184 63.200 -0.025 0.000 0.912 167 S HN 0.529 nan 8.310 nan 0.000 0.495 168 L N 1.358 122.553 121.223 -0.047 0.000 2.439 168 L HA 0.672 5.012 4.340 -0.000 0.000 0.261 168 L C 0.549 177.399 176.870 -0.033 0.000 1.153 168 L CA -0.453 54.361 54.840 -0.042 0.000 0.808 168 L CB 0.738 42.766 42.059 -0.050 0.000 1.126 168 L HN 0.560 nan 8.230 nan 0.000 0.460 169 D N -0.753 119.632 120.400 -0.025 0.000 2.671 169 D HA 0.276 4.916 4.640 -0.000 0.000 0.273 169 D C -2.557 173.736 176.300 -0.013 0.000 1.264 169 D CA -1.377 52.611 54.000 -0.018 0.000 0.788 169 D CB 1.267 42.058 40.800 -0.015 0.000 1.324 169 D HN 0.027 nan 8.370 nan 0.000 0.424 170 P HA -0.085 nan 4.420 nan 0.000 0.222 170 P C 1.042 178.342 177.300 0.001 0.000 1.142 170 P CA 1.803 64.901 63.100 -0.003 0.000 0.788 170 P CB -0.028 31.671 31.700 -0.002 0.000 0.767 171 T N -5.161 109.392 114.554 -0.002 0.000 3.129 171 T HA 0.156 4.506 4.350 -0.000 0.000 0.251 171 T C 0.657 175.356 174.700 -0.003 0.000 1.117 171 T CA 0.065 62.164 62.100 -0.001 0.000 1.034 171 T CB -0.222 68.644 68.868 -0.003 0.000 0.968 171 T HN 0.036 nan 8.240 nan 0.000 0.526 172 K N 0.741 121.138 120.400 -0.006 0.000 2.211 172 K HA 0.626 4.946 4.320 -0.000 0.000 0.237 172 K C -0.837 175.759 176.600 -0.006 0.000 1.002 172 K CA -0.766 55.515 56.287 -0.010 0.000 0.885 172 K CB 1.770 34.259 32.500 -0.018 0.000 1.136 172 K HN -0.043 nan 8.250 nan 0.000 0.448 173 T N 1.564 116.111 114.554 -0.011 0.000 2.848 173 T HA 0.392 4.742 4.350 -0.000 0.000 0.285 173 T C -1.342 173.344 174.700 -0.022 0.000 0.995 173 T CA -0.695 61.401 62.100 -0.007 0.000 0.970 173 T CB 1.017 69.878 68.868 -0.012 0.000 0.976 173 T HN 0.333 nan 8.240 nan 0.000 0.441 174 L N 3.830 125.040 121.223 -0.022 0.000 2.334 174 L HA 0.861 5.201 4.340 -0.000 0.000 0.276 174 L C -1.445 175.394 176.870 -0.051 0.000 1.014 174 L CA -0.903 53.910 54.840 -0.047 0.000 0.815 174 L CB 1.393 43.421 42.059 -0.052 0.000 1.268 174 L HN 0.573 nan 8.230 nan 0.000 0.428 175 L N 5.532 126.703 121.223 -0.086 0.000 2.313 175 L HA 0.674 5.014 4.340 -0.000 0.000 0.283 175 L C -1.239 175.537 176.870 -0.157 0.000 1.013 175 L CA -0.244 54.531 54.840 -0.108 0.000 0.816 175 L CB 1.772 43.762 42.059 -0.115 0.000 1.236 175 L HN 0.451 nan 8.230 nan 0.000 0.419 176 V N 6.096 125.925 119.914 -0.141 0.000 2.347 176 V HA 0.417 4.537 4.120 -0.000 0.000 0.280 176 V C -0.056 175.922 176.094 -0.192 0.000 1.021 176 V CA -0.703 61.509 62.300 -0.147 0.000 0.847 176 V CB 1.633 33.401 31.823 -0.092 0.000 0.990 176 V HN 0.567 nan 8.190 nan 0.000 0.444 177 V N 3.893 123.663 119.914 -0.239 0.000 2.649 177 V HA 0.544 4.664 4.120 -0.000 0.000 0.292 177 V C 1.291 177.303 176.094 -0.138 0.000 1.055 177 V CA 0.620 62.749 62.300 -0.285 0.000 1.023 177 V CB 0.981 32.614 31.823 -0.317 0.000 0.992 177 V HN 1.226 nan 8.190 nan 0.000 0.480 178 G N 3.751 112.489 108.800 -0.102 0.000 2.323 178 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.292 178 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.292 178 G C 0.917 175.788 174.900 -0.048 0.000 1.040 178 G CA 0.561 45.631 45.100 -0.050 0.000 0.942 178 G HN 1.470 nan 8.290 nan 0.000 0.506 179 A N -0.664 122.123 122.820 -0.056 0.000 2.131 179 A HA 0.292 4.612 4.320 -0.000 0.000 0.220 179 A C 2.476 180.044 177.584 -0.027 0.000 1.158 179 A CA 2.191 54.202 52.037 -0.044 0.000 0.665 179 A CB -0.187 18.786 19.000 -0.045 0.000 0.795 179 A HN 1.634 nan 8.150 nan 0.000 0.460 180 G N -1.002 107.785 108.800 -0.021 0.000 3.042 180 G HA2 0.401 4.361 3.960 -0.000 0.000 0.212 180 G HA3 0.401 4.361 3.960 -0.000 0.000 0.212 180 G C 0.733 175.626 174.900 -0.013 0.000 1.166 180 G CA 0.574 45.666 45.100 -0.014 0.000 0.767 180 G HN 0.705 nan 8.290 nan 0.000 0.546 181 G N -0.587 108.203 108.800 -0.016 0.000 2.588 181 G HA2 0.418 4.378 3.960 -0.000 0.000 0.281 181 G HA3 0.418 4.378 3.960 -0.000 0.000 0.281 181 G C 1.257 176.153 174.900 -0.008 0.000 1.236 181 G CA 0.146 45.237 45.100 -0.014 0.000 0.969 181 G HN 0.165 nan 8.290 nan 0.000 0.504 182 G N -0.685 108.113 108.800 -0.003 0.000 2.459 182 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 182 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 182 G C 1.636 176.543 174.900 0.011 0.000 1.183 182 G CA 0.902 46.005 45.100 0.007 0.000 0.776 182 G HN 0.343 nan 8.290 nan 0.000 0.552 183 L N 1.533 122.763 121.223 0.011 0.000 2.093 183 L HA 0.152 4.492 4.340 -0.000 0.000 0.208 183 L C 3.062 179.936 176.870 0.005 0.000 1.085 183 L CA 1.531 56.381 54.840 0.018 0.000 0.755 183 L CB -1.200 40.871 42.059 0.020 0.000 0.904 183 L HN 0.260 nan 8.230 nan 0.000 0.435 184 G N -1.056 107.739 108.800 -0.008 0.000 2.421 184 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 184 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 184 G C 1.602 176.492 174.900 -0.017 0.000 1.171 184 G CA 1.491 46.578 45.100 -0.020 0.000 0.775 184 G HN 0.457 nan 8.290 nan 0.000 0.543 185 T N -1.131 113.417 114.554 -0.010 0.000 2.788 185 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 185 T C 2.347 177.046 174.700 -0.002 0.000 1.044 185 T CA 1.558 63.654 62.100 -0.007 0.000 1.139 185 T CB -0.243 68.622 68.868 -0.004 0.000 0.867 185 T HN 0.241 nan 8.240 nan 0.000 0.454 186 M N 1.264 120.868 119.600 0.007 0.000 2.175 186 M HA 0.101 4.581 4.480 -0.000 0.000 0.264 186 M C 2.522 178.830 176.300 0.012 0.000 1.063 186 M CA 1.655 56.965 55.300 0.017 0.000 1.119 186 M CB -0.407 32.212 32.600 0.032 0.000 1.377 186 M HN 0.408 nan 8.290 nan 0.000 0.415 187 A N -0.438 122.382 122.820 0.001 0.000 1.898 187 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 187 A C 2.024 179.593 177.584 -0.025 0.000 1.181 187 A CA 1.703 53.732 52.037 -0.013 0.000 0.620 187 A CB -1.035 17.951 19.000 -0.024 0.000 0.819 187 A HN 0.398 nan 8.150 nan 0.000 0.442 188 V N 0.107 120.007 119.914 -0.023 0.000 2.295 188 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 188 V C 2.669 178.751 176.094 -0.019 0.000 1.049 188 V CA 2.303 64.588 62.300 -0.025 0.000 1.024 188 V CB -0.947 30.863 31.823 -0.022 0.000 0.648 188 V HN 0.645 nan 8.190 nan 0.000 0.447 189 Q N -0.521 119.273 119.800 -0.011 0.000 2.050 189 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 189 Q C 2.280 178.278 176.000 -0.004 0.000 0.980 189 Q CA 1.903 57.703 55.803 -0.005 0.000 0.840 189 Q CB -0.261 28.479 28.738 0.004 0.000 0.898 189 Q HN 0.579 nan 8.270 nan 0.000 0.424 190 I N 0.677 121.246 120.570 -0.002 0.000 2.179 190 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 190 I C 2.479 178.570 176.117 -0.044 0.000 1.088 190 I CA 1.003 62.298 61.300 -0.008 0.000 1.357 190 I CB -0.489 37.507 38.000 -0.007 0.000 1.051 190 I HN 0.170 nan 8.210 nan 0.000 0.409 191 A N 0.618 123.408 122.820 -0.051 0.000 1.908 191 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 191 A C 2.386 179.945 177.584 -0.041 0.000 1.181 191 A CA 2.006 54.008 52.037 -0.058 0.000 0.627 191 A CB -0.538 18.430 19.000 -0.053 0.000 0.818 191 A HN 0.373 nan 8.150 nan 0.000 0.445 192 K N -0.612 119.770 120.400 -0.029 0.000 2.155 192 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 192 K C 1.921 178.510 176.600 -0.019 0.000 1.052 192 K CA 0.982 57.255 56.287 -0.023 0.000 0.948 192 K CB -0.218 32.270 32.500 -0.020 0.000 0.728 192 K HN 0.382 nan 8.250 nan 0.000 0.448 193 A N 0.417 123.228 122.820 -0.015 0.000 2.072 193 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 193 A C 1.731 179.310 177.584 -0.009 0.000 1.156 193 A CA 1.072 53.106 52.037 -0.006 0.000 0.701 193 A CB 0.104 19.108 19.000 0.007 0.000 0.816 193 A HN 0.261 nan 8.150 nan 0.000 0.458 194 V N -2.967 116.930 119.914 -0.029 0.000 3.477 194 V HA 0.231 4.351 4.120 -0.000 0.000 0.297 194 V C 1.162 177.228 176.094 -0.047 0.000 1.433 194 V CA 1.290 63.567 62.300 -0.039 0.000 1.052 194 V CB -0.017 31.758 31.823 -0.079 0.000 0.895 194 V HN 0.573 nan 8.190 nan 0.000 0.438 195 S N -1.082 114.593 115.700 -0.042 0.000 2.663 195 S HA 0.461 4.931 4.470 -0.000 0.000 0.247 195 S C 1.814 176.400 174.600 -0.024 0.000 1.074 195 S CA 1.045 59.222 58.200 -0.038 0.000 0.955 195 S CB 0.721 63.891 63.200 -0.049 0.000 0.901 195 S HN 1.849 nan 8.310 nan 0.000 0.505 196 G N 1.672 110.460 108.800 -0.019 0.000 2.184 196 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.264 196 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.264 196 G C 0.382 175.278 174.900 -0.007 0.000 0.975 196 G CA 0.173 45.266 45.100 -0.012 0.000 0.642 196 G HN 1.379 nan 8.290 nan 0.000 0.536 197 A N -0.075 122.738 122.820 -0.011 0.000 2.366 197 A HA 0.681 5.001 4.320 -0.000 0.000 0.249 197 A C 0.821 178.411 177.584 0.010 0.000 1.084 197 A CA 1.013 53.047 52.037 -0.004 0.000 0.794 197 A CB 0.351 19.341 19.000 -0.016 0.000 1.034 197 A HN 0.751 nan 8.150 nan 0.000 0.491 198 T N 1.732 116.305 114.554 0.031 0.000 2.884 198 T HA 0.453 4.803 4.350 -0.000 0.000 0.298 198 T C -0.033 174.709 174.700 0.069 0.000 0.998 198 T CA 0.541 62.685 62.100 0.074 0.000 1.124 198 T CB -0.049 68.893 68.868 0.124 0.000 0.931 198 T HN 0.372 nan 8.240 nan 0.000 0.531 199 I N 3.682 124.300 120.570 0.081 0.000 2.433 199 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 199 I C -0.350 175.835 176.117 0.113 0.000 1.001 199 I CA -0.771 60.564 61.300 0.057 0.000 1.119 199 I CB 1.643 39.650 38.000 0.012 0.000 1.289 199 I HN 0.435 nan 8.210 nan 0.000 0.438 200 I N 5.001 125.617 120.570 0.077 0.000 2.389 200 I HA 0.448 4.617 4.170 -0.000 0.000 0.288 200 I C 0.401 176.528 176.117 0.017 0.000 0.999 200 I CA -0.373 60.981 61.300 0.090 0.000 1.129 200 I CB 1.797 39.825 38.000 0.048 0.000 1.288 200 I HN 0.630 nan 8.210 nan 0.000 0.444 201 G N 5.340 114.153 108.800 0.021 0.000 2.372 201 G HA2 0.560 4.520 3.960 -0.000 0.000 0.323 201 G HA3 0.560 4.520 3.960 -0.000 0.000 0.323 201 G C -1.319 173.569 174.900 -0.019 0.000 1.152 201 G CA -0.435 44.654 45.100 -0.019 0.000 0.906 201 G HN 0.375 nan 8.290 nan 0.000 0.460 202 V N 2.186 122.064 119.914 -0.060 0.000 2.680 202 V HA 0.781 4.901 4.120 -0.000 0.000 0.309 202 V C -1.291 174.782 176.094 -0.035 0.000 1.052 202 V CA -0.664 61.613 62.300 -0.039 0.000 0.908 202 V CB 2.057 33.840 31.823 -0.066 0.000 1.001 202 V HN 0.812 nan 8.190 nan 0.000 0.431 203 D N 1.960 122.365 120.400 0.007 0.000 2.759 203 D HA 0.372 5.012 4.640 -0.000 0.000 0.321 203 D C -0.206 176.115 176.300 0.035 0.000 1.267 203 D CA 0.260 54.268 54.000 0.013 0.000 0.933 203 D CB 2.549 43.349 40.800 0.000 0.000 1.431 203 D HN 0.559 nan 8.370 nan 0.000 0.504 204 V N -1.226 118.705 119.914 0.029 0.000 3.276 204 V HA 0.559 4.679 4.120 -0.000 0.000 0.319 204 V C 0.253 176.359 176.094 0.020 0.000 1.427 204 V CA -0.084 62.235 62.300 0.032 0.000 1.102 204 V CB -0.033 31.810 31.823 0.034 0.000 1.020 204 V HN 0.260 nan 8.190 nan 0.000 0.456 205 R N -0.662 119.846 120.500 0.014 0.000 2.698 205 R HA 0.674 5.014 4.340 -0.000 0.000 0.275 205 R C 1.181 177.486 176.300 0.009 0.000 1.001 205 R CA 0.107 56.213 56.100 0.010 0.000 0.896 205 R CB 1.803 32.106 30.300 0.004 0.000 1.218 205 R HN 0.121 nan 8.270 nan 0.000 0.462 206 E N 1.752 121.957 120.200 0.008 0.000 2.085 206 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 206 E C 1.356 177.959 176.600 0.004 0.000 0.994 206 E CA 2.064 58.468 56.400 0.007 0.000 0.801 206 E CB -0.438 nan 29.700 nan 0.000 0.743 206 E HN 0.721 nan 8.360 nan 0.000 0.453 207 E N 0.363 120.564 120.200 0.002 0.000 2.085 207 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 207 E C 2.306 178.906 176.600 -0.001 0.000 0.994 207 E CA 1.453 57.853 56.400 -0.000 0.000 0.801 207 E CB -0.382 29.317 29.700 -0.001 0.000 0.743 207 E HN 0.575 nan 8.360 nan 0.000 0.453 208 A N 0.535 123.355 122.820 -0.001 0.000 1.873 208 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 208 A C 2.505 180.087 177.584 -0.002 0.000 1.186 208 A CA 1.307 53.343 52.037 -0.003 0.000 0.616 208 A CB -0.784 18.215 19.000 -0.002 0.000 0.823 208 A HN 0.149 nan 8.150 nan 0.000 0.442 209 V N 0.169 120.085 119.914 0.003 0.000 2.392 209 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 209 V C 2.599 178.694 176.094 0.001 0.000 1.059 209 V CA 2.470 64.773 62.300 0.005 0.000 1.051 209 V CB -0.682 31.148 31.823 0.012 0.000 0.658 209 V HN 0.687 nan 8.190 nan 0.000 0.455 210 E N 0.542 120.742 120.200 -0.000 0.000 2.072 210 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 210 E C 2.181 178.777 176.600 -0.006 0.000 0.985 210 E CA 1.494 57.892 56.400 -0.003 0.000 0.801 210 E CB -0.475 29.223 29.700 -0.002 0.000 0.750 210 E HN 0.522 nan 8.360 nan 0.000 0.452 211 A N 0.616 123.432 122.820 -0.006 0.000 1.933 211 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 211 A C 2.391 179.970 177.584 -0.009 0.000 1.175 211 A CA 1.872 53.905 52.037 -0.007 0.000 0.628 211 A CB -0.879 18.117 19.000 -0.006 0.000 0.814 211 A HN 0.352 nan 8.150 nan 0.000 0.444 212 A N -0.117 122.697 122.820 -0.010 0.000 1.902 212 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 212 A C 2.105 179.681 177.584 -0.015 0.000 1.181 212 A CA 1.988 54.017 52.037 -0.012 0.000 0.623 212 A CB -0.427 18.567 19.000 -0.011 0.000 0.818 212 A HN 0.522 nan 8.150 nan 0.000 0.443 213 K N -0.682 119.710 120.400 -0.014 0.000 2.026 213 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 213 K C 2.262 178.848 176.600 -0.023 0.000 1.048 213 K CA 1.665 57.939 56.287 -0.022 0.000 0.929 213 K CB -0.189 32.300 32.500 -0.020 0.000 0.713 213 K HN 0.360 nan 8.250 nan 0.000 0.439 214 R N 0.010 120.500 120.500 -0.017 0.000 2.193 214 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 214 R C 2.082 178.373 176.300 -0.015 0.000 1.110 214 R CA 1.094 57.184 56.100 -0.016 0.000 0.988 214 R CB -0.160 30.133 30.300 -0.011 0.000 0.871 214 R HN 0.205 nan 8.270 nan 0.000 0.458 215 A N -0.568 122.243 122.820 -0.015 0.000 2.067 215 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 215 A C 1.490 179.064 177.584 -0.018 0.000 1.156 215 A CA 1.251 53.280 52.037 -0.014 0.000 0.683 215 A CB 0.058 19.051 19.000 -0.013 0.000 0.808 215 A HN 0.449 nan 8.150 nan 0.000 0.455 216 G N -2.714 106.071 108.800 -0.024 0.000 2.198 216 G HA2 0.243 4.203 3.960 -0.000 0.000 0.156 216 G HA3 0.243 4.203 3.960 -0.000 0.000 0.156 216 G C 0.281 175.157 174.900 -0.038 0.000 1.012 216 G CA -0.008 45.074 45.100 -0.031 0.000 0.692 216 G HN 1.385 nan 8.290 nan 0.000 0.492 217 A N 0.683 123.483 122.820 -0.034 0.000 2.524 217 A HA 0.493 4.813 4.320 -0.000 0.000 0.250 217 A C 1.276 178.817 177.584 -0.072 0.000 1.078 217 A CA 0.862 52.881 52.037 -0.030 0.000 0.761 217 A CB 0.229 19.222 19.000 -0.011 0.000 1.012 217 A HN 0.263 nan 8.150 nan 0.000 0.500 218 D N 0.602 120.945 120.400 -0.096 0.000 2.144 218 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 218 D C -0.407 175.559 176.300 -0.556 0.000 0.978 218 D CA 1.872 55.690 54.000 -0.304 0.000 0.833 218 D CB 0.046 40.675 40.800 -0.286 0.000 0.961 218 D HN 0.686 nan 8.370 nan 0.000 0.470 219 Y N -0.817 119.476 120.300 -0.012 0.000 2.524 219 Y HA 0.376 4.926 4.550 0.000 0.000 0.347 219 Y C -0.016 175.878 175.900 -0.011 0.000 1.005 219 Y CA -1.253 56.843 58.100 -0.008 0.000 1.025 219 Y CB 2.221 40.678 38.460 -0.005 0.000 1.275 219 Y HN -0.310 nan 8.280 nan 0.000 0.460 220 V N 0.357 120.353 119.914 0.137 0.000 3.007 220 V HA 0.790 4.910 4.120 -0.000 0.000 0.311 220 V C -1.129 175.010 176.094 0.075 0.000 1.120 220 V CA -1.068 61.278 62.300 0.075 0.000 0.980 220 V CB 2.320 34.164 31.823 0.035 0.000 1.033 220 V HN 0.704 nan 8.190 nan 0.000 0.429 221 I N 2.547 123.151 120.570 0.056 0.000 2.569 221 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 221 I C -0.843 175.304 176.117 0.049 0.000 1.088 221 I CA -0.503 60.832 61.300 0.057 0.000 1.047 221 I CB 2.257 40.296 38.000 0.066 0.000 1.237 221 I HN 0.738 nan 8.210 nan 0.000 0.421 222 N N 4.566 123.294 118.700 0.047 0.000 2.558 222 N HA 0.298 5.038 4.740 -0.000 0.000 0.233 222 N C 0.675 176.216 175.510 0.052 0.000 1.038 222 N CA -0.089 52.986 53.050 0.042 0.000 0.934 222 N CB 1.765 40.271 38.487 0.032 0.000 1.175 222 N HN 0.812 nan 8.380 nan 0.000 0.512 223 A N 2.482 125.343 122.820 0.068 0.000 2.186 223 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 223 A C 1.884 179.501 177.584 0.055 0.000 1.159 223 A CA 1.252 53.338 52.037 0.082 0.000 0.680 223 A CB -0.054 19.023 19.000 0.129 0.000 0.787 223 A HN 0.611 nan 8.150 nan 0.000 0.467 224 S N -1.068 114.657 115.700 0.043 0.000 2.501 224 S HA 0.089 4.559 4.470 -0.000 0.000 0.220 224 S C 1.554 176.169 174.600 0.025 0.000 0.997 224 S CA 0.837 59.055 58.200 0.030 0.000 0.919 224 S CB 0.015 63.229 63.200 0.024 0.000 0.778 224 S HN 0.509 nan 8.310 nan 0.000 0.523 225 M N 0.399 120.016 119.600 0.028 0.000 2.449 225 M HA 0.339 4.819 4.480 -0.000 0.000 0.262 225 M C -0.052 176.263 176.300 0.026 0.000 1.152 225 M CA 0.595 55.910 55.300 0.024 0.000 1.104 225 M CB -0.130 32.483 32.600 0.023 0.000 1.416 225 M HN 0.181 nan 8.290 nan 0.000 0.519 226 Q N -0.106 119.713 119.800 0.033 0.000 2.451 226 Q HA 0.295 4.635 4.340 -0.000 0.000 0.281 226 Q C -0.990 175.033 176.000 0.038 0.000 1.099 226 Q CA -0.830 54.993 55.803 0.034 0.000 0.806 226 Q CB 2.100 30.861 28.738 0.038 0.000 1.419 226 Q HN -0.104 nan 8.270 nan 0.000 0.427 227 D N 2.315 122.735 120.400 0.033 0.000 2.352 227 D HA 0.088 4.728 4.640 -0.000 0.000 0.245 227 D C -1.535 174.795 176.300 0.049 0.000 1.224 227 D CA -2.076 51.943 54.000 0.032 0.000 0.879 227 D CB 1.086 41.898 40.800 0.021 0.000 1.057 227 D HN 0.205 nan 8.370 nan 0.000 0.491 228 P HA -0.182 nan 4.420 nan 0.000 0.215 228 P C 1.821 179.190 177.300 0.115 0.000 1.153 228 P CA 0.911 64.087 63.100 0.127 0.000 0.853 228 P CB 0.393 32.234 31.700 0.235 0.000 0.788 229 L N -0.730 120.540 121.223 0.080 0.000 2.083 229 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 229 L C 2.864 179.762 176.870 0.047 0.000 1.083 229 L CA 1.581 56.462 54.840 0.068 0.000 0.752 229 L CB -1.221 40.858 42.059 0.033 0.000 0.899 229 L HN -0.038 nan 8.230 nan 0.000 0.433 230 A N -0.382 122.458 122.820 0.034 0.000 1.873 230 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 230 A C 2.236 179.830 177.584 0.017 0.000 1.186 230 A CA 1.335 53.385 52.037 0.022 0.000 0.616 230 A CB -0.329 18.682 19.000 0.018 0.000 0.823 230 A HN 0.291 nan 8.150 nan 0.000 0.442 231 E N 0.023 120.238 120.200 0.024 0.000 2.077 231 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 231 E C 1.962 178.556 176.600 -0.009 0.000 0.989 231 E CA 0.972 57.379 56.400 0.012 0.000 0.800 231 E CB -0.421 29.295 29.700 0.027 0.000 0.746 231 E HN 0.718 nan 8.360 nan 0.000 0.452 232 I N 0.885 121.463 120.570 0.014 0.000 2.208 232 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 232 I C 2.394 178.497 176.117 -0.024 0.000 1.097 232 I CA 0.999 62.297 61.300 -0.003 0.000 1.363 232 I CB -0.142 37.887 38.000 0.048 0.000 1.051 232 I HN -0.023 nan 8.210 nan 0.000 0.413 233 R N 0.307 120.805 120.500 -0.004 0.000 2.115 233 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 233 R C 2.223 178.504 176.300 -0.031 0.000 1.111 233 R CA 1.006 57.099 56.100 -0.011 0.000 0.976 233 R CB -0.786 29.517 30.300 0.005 0.000 0.870 233 R HN 0.416 nan 8.270 nan 0.000 0.445 234 R N 0.761 121.241 120.500 -0.035 0.000 2.070 234 R HA -0.040 4.300 4.340 -0.000 0.000 0.233 234 R C 2.360 178.607 176.300 -0.088 0.000 1.137 234 R CA 1.367 57.440 56.100 -0.045 0.000 0.945 234 R CB -0.296 29.985 30.300 -0.032 0.000 0.845 234 R HN 0.106 nan 8.270 nan 0.000 0.430 235 I N 0.600 121.085 120.570 -0.142 0.000 2.208 235 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 235 I C 2.048 178.025 176.117 -0.233 0.000 1.097 235 I CA 1.963 63.094 61.300 -0.283 0.000 1.363 235 I CB -0.464 37.276 38.000 -0.433 0.000 1.051 235 I HN 0.389 nan 8.210 nan 0.000 0.413 236 T N -2.533 111.933 114.554 -0.147 0.000 3.144 236 T HA 0.137 4.487 4.350 -0.000 0.000 0.249 236 T C 0.522 175.186 174.700 -0.060 0.000 1.089 236 T CA -0.208 61.834 62.100 -0.097 0.000 0.989 236 T CB -0.342 68.487 68.868 -0.065 0.000 0.992 236 T HN 0.412 nan 8.240 nan 0.000 0.540 237 E N 0.682 120.846 120.200 -0.059 0.000 2.320 237 E HA -0.227 4.123 4.350 -0.000 0.000 0.234 237 E C 0.360 176.947 176.600 -0.022 0.000 1.183 237 E CA 0.278 56.657 56.400 -0.035 0.000 0.713 237 E CB -2.022 27.661 29.700 -0.028 0.000 1.226 237 E HN 0.604 nan 8.360 nan 0.000 0.382 238 S N -2.580 113.109 115.700 -0.019 0.000 2.691 238 S HA -0.329 4.141 4.470 -0.000 0.000 0.262 238 S C 1.300 175.898 174.600 -0.003 0.000 1.284 238 S CA 1.879 60.075 58.200 -0.007 0.000 1.372 238 S CB -0.752 62.446 63.200 -0.003 0.000 1.693 238 S HN 0.568 nan 8.310 nan 0.000 0.647 239 K N 1.838 122.232 120.400 -0.009 0.000 2.103 239 K HA 0.250 4.570 4.320 -0.000 0.000 0.204 239 K C 1.132 177.733 176.600 0.001 0.000 1.052 239 K CA 1.375 57.659 56.287 -0.005 0.000 0.945 239 K CB -0.256 32.237 32.500 -0.011 0.000 0.722 239 K HN 0.871 nan 8.250 nan 0.000 0.443 240 G N 0.226 109.024 108.800 -0.002 0.000 2.655 240 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.680 240 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.680 240 G C -0.572 174.326 174.900 -0.003 0.000 1.302 240 G CA -0.398 44.708 45.100 0.009 0.000 0.872 240 G HN 0.482 nan 8.290 nan 0.000 0.540 241 V N -2.234 117.681 119.914 0.001 0.000 2.617 241 V HA 0.667 4.787 4.120 -0.000 0.000 0.298 241 V C 0.973 177.054 176.094 -0.023 0.000 1.048 241 V CA 0.303 62.593 62.300 -0.016 0.000 0.964 241 V CB 1.855 33.665 31.823 -0.022 0.000 1.004 241 V HN 0.714 nan 8.190 nan 0.000 0.466 242 D N 2.242 122.624 120.400 -0.031 0.000 2.347 242 D HA 0.303 4.943 4.640 -0.000 0.000 0.215 242 D C 0.645 176.913 176.300 -0.054 0.000 0.976 242 D CA 1.601 55.579 54.000 -0.036 0.000 0.884 242 D CB 0.914 41.695 40.800 -0.031 0.000 0.915 242 D HN 0.942 nan 8.370 nan 0.000 0.526 243 A N 0.084 122.864 122.820 -0.067 0.000 2.594 243 A HA 0.491 4.811 4.320 -0.000 0.000 0.296 243 A C -1.391 176.108 177.584 -0.142 0.000 1.056 243 A CA -0.589 51.387 52.037 -0.101 0.000 0.693 243 A CB 1.603 20.548 19.000 -0.093 0.000 1.278 243 A HN -0.086 nan 8.150 nan 0.000 0.408 244 V N 2.143 121.912 119.914 -0.243 0.000 2.588 244 V HA 0.530 4.650 4.120 -0.000 0.000 0.304 244 V C -0.610 175.219 176.094 -0.441 0.000 1.042 244 V CA -0.280 61.798 62.300 -0.370 0.000 0.877 244 V CB 1.778 33.256 31.823 -0.576 0.000 0.996 244 V HN 0.722 nan 8.190 nan 0.000 0.425 245 I N 3.567 123.946 120.570 -0.318 0.000 2.354 245 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 245 I C -0.829 175.160 176.117 -0.212 0.000 1.007 245 I CA -0.193 60.970 61.300 -0.229 0.000 1.167 245 I CB 1.592 39.514 38.000 -0.130 0.000 1.320 245 I HN 0.542 nan 8.210 nan 0.000 0.458 246 D N 8.366 128.665 120.400 -0.167 0.000 2.477 246 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 246 D C -0.630 175.739 176.300 0.114 0.000 1.102 246 D CA -0.313 53.684 54.000 -0.005 0.000 0.901 246 D CB 0.662 41.560 40.800 0.163 0.000 1.026 246 D HN 0.309 nan 8.370 nan 0.000 0.515 247 L N 3.425 124.678 121.223 0.051 0.000 2.290 247 L HA 0.311 4.651 4.340 -0.000 0.000 0.284 247 L C 1.248 178.133 176.870 0.025 0.000 1.078 247 L CA -0.383 54.491 54.840 0.057 0.000 0.815 247 L CB 0.505 42.578 42.059 0.024 0.000 1.162 247 L HN 0.492 nan 8.230 nan 0.000 0.435 248 N N 2.575 121.265 118.700 -0.018 0.000 2.726 248 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 248 N C -0.388 175.007 175.510 -0.192 0.000 1.059 248 N CA -0.092 52.854 53.050 -0.172 0.000 0.701 248 N CB -0.393 38.017 38.487 -0.128 0.000 0.899 248 N HN 0.606 nan 8.380 nan 0.000 0.548 249 Y N 0.056 120.418 120.300 0.104 0.000 2.459 249 Y HA 0.412 4.962 4.550 -0.000 0.000 0.349 249 Y C 0.774 176.729 175.900 0.092 0.000 1.266 249 Y CA 0.054 58.238 58.100 0.139 0.000 1.483 249 Y CB 0.413 39.002 38.460 0.215 0.000 1.362 249 Y HN 0.216 nan 8.280 nan 0.000 0.628 250 S N -0.654 115.227 115.700 0.302 0.000 2.685 250 S HA 0.262 4.732 4.470 -0.000 0.000 0.282 250 S C 0.561 175.359 174.600 0.330 0.000 1.159 250 S CA -0.384 57.877 58.200 0.102 0.000 0.833 250 S CB 1.526 64.609 63.200 -0.194 0.000 1.151 250 S HN 0.906 nan 8.310 nan 0.000 0.485 251 E N 0.910 121.317 120.200 0.345 0.000 2.118 251 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 251 E C 1.521 178.217 176.600 0.160 0.000 0.992 251 E CA 1.387 57.956 56.400 0.282 0.000 0.804 251 E CB -0.176 29.686 29.700 0.271 0.000 0.741 251 E HN 0.634 nan 8.360 nan 0.000 0.458 252 K N -0.178 120.293 120.400 0.117 0.000 2.001 252 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 252 K C 2.526 179.187 176.600 0.101 0.000 1.048 252 K CA 1.824 58.157 56.287 0.078 0.000 0.932 252 K CB -0.377 32.153 32.500 0.050 0.000 0.715 252 K HN 0.312 nan 8.250 nan 0.000 0.437 253 T N 0.666 115.333 114.554 0.189 0.000 2.720 253 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 253 T C 1.991 176.874 174.700 0.306 0.000 1.037 253 T CA 1.089 63.395 62.100 0.342 0.000 1.144 253 T CB -0.539 68.584 68.868 0.426 0.000 0.864 253 T HN 0.087 nan 8.240 nan 0.000 0.444 254 L N 1.864 123.216 121.223 0.214 0.000 2.275 254 L HA -0.008 4.332 4.340 -0.000 0.000 0.215 254 L C 3.059 179.942 176.870 0.021 0.000 1.119 254 L CA 1.364 56.237 54.840 0.054 0.000 0.790 254 L CB -0.663 41.402 42.059 0.011 0.000 0.919 254 L HN 0.533 nan 8.230 nan 0.000 0.443 255 S N -1.937 113.801 115.700 0.063 0.000 2.501 255 S HA 0.030 4.500 4.470 -0.000 0.000 0.220 255 S C 1.597 176.220 174.600 0.038 0.000 0.997 255 S CA 0.161 58.400 58.200 0.065 0.000 0.919 255 S CB 0.154 63.385 63.200 0.051 0.000 0.778 255 S HN 0.137 nan 8.310 nan 0.000 0.523 256 V N 0.053 119.944 119.914 -0.037 0.000 2.602 256 V HA 0.138 4.258 4.120 -0.000 0.000 0.235 256 V C 1.923 177.920 176.094 -0.162 0.000 1.087 256 V CA 0.723 62.911 62.300 -0.187 0.000 1.117 256 V CB -0.975 30.556 31.823 -0.485 0.000 0.820 256 V HN 0.372 nan 8.190 nan 0.000 0.490 257 Y N 0.616 121.028 120.300 0.186 0.000 2.333 257 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 257 Y C -0.210 175.868 175.900 0.297 0.000 1.144 257 Y CA 0.824 59.076 58.100 0.254 0.000 1.228 257 Y CB -2.144 36.509 38.460 0.322 0.000 0.985 257 Y HN 0.378 nan 8.280 nan 0.000 0.542 258 P HA -0.158 nan 4.420 nan 0.000 0.221 258 P C 0.946 178.344 177.300 0.164 0.000 1.145 258 P CA 1.751 64.900 63.100 0.081 0.000 0.795 258 P CB -0.039 31.491 31.700 -0.283 0.000 0.775 259 K N -0.799 119.738 120.400 0.227 0.000 2.439 259 K HA 0.060 4.380 4.320 -0.000 0.000 0.197 259 K C 1.737 178.434 176.600 0.161 0.000 1.041 259 K CA 0.948 57.365 56.287 0.218 0.000 0.970 259 K CB -0.227 32.366 32.500 0.156 0.000 0.773 259 K HN 0.085 nan 8.250 nan 0.000 0.479 260 A N 0.917 123.844 122.820 0.180 0.000 2.275 260 A HA 0.130 4.450 4.320 -0.000 0.000 0.212 260 A C 0.674 178.321 177.584 0.105 0.000 1.201 260 A CA -0.129 51.996 52.037 0.148 0.000 0.843 260 A CB -0.077 19.047 19.000 0.206 0.000 0.873 260 A HN 0.103 nan 8.150 nan 0.000 0.492 261 L N 0.825 122.111 121.223 0.105 0.000 2.453 261 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 261 L C 0.931 177.821 176.870 0.032 0.000 1.182 261 L CA -0.449 54.420 54.840 0.048 0.000 0.858 261 L CB 0.794 42.856 42.059 0.005 0.000 1.120 261 L HN 0.331 nan 8.230 nan 0.000 0.474 262 A N 4.502 127.328 122.820 0.009 0.000 2.259 262 A HA 0.374 4.694 4.320 -0.000 0.000 0.278 262 A C -0.010 177.575 177.584 0.000 0.000 1.107 262 A CA -0.591 51.450 52.037 0.007 0.000 0.828 262 A CB 0.337 19.334 19.000 -0.004 0.000 1.111 262 A HN 0.704 nan 8.150 nan 0.000 0.498 263 K N 0.346 120.748 120.400 0.003 0.000 2.436 263 K HA 0.142 4.462 4.320 -0.000 0.000 0.275 263 K C 0.011 176.603 176.600 -0.012 0.000 0.999 263 K CA 0.495 56.783 56.287 0.001 0.000 0.980 263 K CB 0.172 32.675 32.500 0.005 0.000 0.919 263 K HN 0.694 nan 8.250 nan 0.000 0.484 264 Q N -1.206 118.583 119.800 -0.019 0.000 2.362 264 Q HA -0.166 4.174 4.340 -0.000 0.000 0.220 264 Q C 0.315 176.288 176.000 -0.044 0.000 0.713 264 Q CA 0.709 56.495 55.803 -0.027 0.000 1.345 264 Q CB -1.652 27.075 28.738 -0.018 0.000 1.570 264 Q HN 0.918 nan 8.270 nan 0.000 0.701 265 G N 1.111 109.878 108.800 -0.054 0.000 2.491 265 G HA2 0.288 4.248 3.960 -0.000 0.000 0.242 265 G HA3 0.288 4.248 3.960 -0.000 0.000 0.242 265 G C -0.297 174.536 174.900 -0.111 0.000 1.266 265 G CA -0.203 44.855 45.100 -0.070 0.000 0.844 265 G HN 0.029 nan 8.290 nan 0.000 0.571 266 K N 0.931 121.271 120.400 -0.100 0.000 2.307 266 K HA 0.196 4.516 4.320 -0.000 0.000 0.263 266 K C -1.550 174.987 176.600 -0.106 0.000 0.973 266 K CA -0.663 55.559 56.287 -0.108 0.000 0.846 266 K CB 2.208 34.667 32.500 -0.068 0.000 1.100 266 K HN 0.528 nan 8.250 nan 0.000 0.438 267 Y N 3.113 123.261 120.300 -0.254 0.000 2.454 267 Y HA 0.172 4.722 4.550 -0.000 0.000 0.345 267 Y C -0.574 175.309 175.900 -0.028 0.000 0.970 267 Y CA -0.720 57.284 58.100 -0.161 0.000 1.204 267 Y CB 0.726 39.024 38.460 -0.270 0.000 1.122 267 Y HN 0.240 nan 8.280 nan 0.000 0.514 268 V N 8.242 128.091 119.914 -0.108 0.000 2.353 268 V HA 0.227 4.347 4.120 -0.000 0.000 0.264 268 V C -0.002 176.129 176.094 0.062 0.000 1.049 268 V CA -0.273 62.031 62.300 0.006 0.000 0.896 268 V CB 0.263 32.059 31.823 -0.044 0.000 1.025 268 V HN 0.758 nan 8.190 nan 0.000 0.475 269 M N 5.386 125.114 119.600 0.213 0.000 2.238 269 M HA 0.635 5.115 4.480 -0.000 0.000 0.350 269 M C -0.867 175.589 176.300 0.261 0.000 1.138 269 M CA -0.428 55.038 55.300 0.277 0.000 1.040 269 M CB 1.964 34.677 32.600 0.188 0.000 1.639 269 M HN 0.347 nan 8.290 nan 0.000 0.451 270 V N 2.051 122.177 119.914 0.353 0.000 2.686 270 V HA 0.991 5.111 4.120 -0.000 0.000 0.306 270 V C 0.124 176.408 176.094 0.316 0.000 1.065 270 V CA -0.372 62.098 62.300 0.282 0.000 0.894 270 V CB 1.702 33.622 31.823 0.162 0.000 1.004 270 V HN 1.102 nan 8.190 nan 0.000 0.424 271 G N 3.000 111.958 108.800 0.263 0.000 2.359 271 G HA2 0.144 4.104 3.960 -0.000 0.000 0.303 271 G HA3 0.144 4.104 3.960 -0.000 0.000 0.303 271 G C -0.978 174.001 174.900 0.131 0.000 1.293 271 G CA -0.498 44.639 45.100 0.063 0.000 0.964 271 G HN 0.704 nan 8.290 nan 0.000 0.531 272 L N -0.251 120.967 121.223 -0.008 0.000 3.333 272 L HA 0.362 4.702 4.340 -0.000 0.000 0.299 272 L C 0.451 177.367 176.870 0.076 0.000 1.256 272 L CA -0.321 54.533 54.840 0.024 0.000 1.037 272 L CB 0.529 42.470 42.059 -0.197 0.000 1.423 272 L HN 0.456 nan 8.230 nan 0.000 0.605 273 F N 1.774 121.636 119.950 -0.146 0.000 2.572 273 F HA 0.317 4.844 4.527 -0.000 0.000 0.370 273 F C 1.366 177.259 175.800 0.156 0.000 1.103 273 F CA -0.597 57.379 58.000 -0.041 0.000 1.286 273 F CB 0.965 39.842 39.000 -0.206 0.000 1.105 273 F HN -0.011 nan 8.300 nan 0.000 0.583 274 G N 5.598 113.856 108.800 -0.904 0.000 2.852 274 G HA2 0.468 4.428 3.960 -0.000 0.000 0.280 274 G HA3 0.468 4.428 3.960 -0.000 0.000 0.280 274 G C -0.572 173.848 174.900 -0.800 0.000 0.731 274 G CA 0.279 44.969 45.100 -0.684 0.000 2.037 274 G HN 0.941 nan 8.290 nan 0.000 0.560 275 A N 2.230 124.850 122.820 -0.334 0.000 2.556 275 A HA 0.765 5.085 4.320 -0.000 0.000 0.294 275 A C -0.942 176.623 177.584 -0.032 0.000 1.091 275 A CA -0.872 51.118 52.037 -0.079 0.000 0.704 275 A CB 1.807 20.978 19.000 0.286 0.000 1.300 275 A HN 0.384 nan 8.150 nan 0.000 0.406 276 D N 0.591 120.975 120.400 -0.026 0.000 2.252 276 D HA 0.455 5.095 4.640 -0.000 0.000 0.245 276 D C -0.869 175.394 176.300 -0.062 0.000 1.009 276 D CA -0.300 53.669 54.000 -0.052 0.000 0.870 276 D CB 2.274 43.055 40.800 -0.032 0.000 1.251 276 D HN 0.372 nan 8.370 nan 0.000 0.460 277 L N 1.956 123.102 121.223 -0.129 0.000 2.290 277 L HA 0.293 4.633 4.340 -0.000 0.000 0.284 277 L C -0.980 175.829 176.870 -0.100 0.000 1.078 277 L CA 0.063 54.773 54.840 -0.216 0.000 0.815 277 L CB 0.516 42.333 42.059 -0.402 0.000 1.162 277 L HN 0.367 nan 8.230 nan 0.000 0.435 278 H N 4.142 123.119 119.070 -0.155 0.000 2.823 278 H HA 0.541 5.097 4.556 -0.000 0.000 0.332 278 H C -1.999 173.363 175.328 0.057 0.000 0.980 278 H CA -0.273 55.739 56.048 -0.059 0.000 1.286 278 H CB 0.805 30.550 29.762 -0.028 0.000 1.541 278 H HN 0.624 nan 8.280 nan 0.000 0.521 279 Y N 2.959 123.019 120.300 -0.400 0.000 2.519 279 Y HA 0.201 4.751 4.550 -0.000 0.000 0.336 279 Y C -1.019 174.794 175.900 -0.145 0.000 1.089 279 Y CA -1.029 56.949 58.100 -0.202 0.000 1.025 279 Y CB 0.976 39.344 38.460 -0.152 0.000 1.318 279 Y HN 0.749 nan 8.280 nan 0.000 0.452 280 H N 3.857 122.653 119.070 -0.456 0.000 3.026 280 H HA 0.350 4.906 4.556 -0.000 0.000 0.289 280 H C 0.919 176.170 175.328 -0.129 0.000 1.022 280 H CA 0.693 56.568 56.048 -0.290 0.000 1.477 280 H CB 1.177 30.756 29.762 -0.306 0.000 1.510 280 H HN 0.844 nan 8.280 nan 0.000 0.535 281 A N 7.213 129.842 122.820 -0.318 0.000 1.903 281 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 281 A C -0.317 177.141 177.584 -0.211 0.000 1.191 281 A CA 1.591 53.504 52.037 -0.206 0.000 0.638 281 A CB -1.406 17.477 19.000 -0.195 0.000 0.823 281 A HN 0.677 nan 8.150 nan 0.000 0.451 282 P HA -0.138 nan 4.420 nan 0.000 0.217 282 P C 1.351 178.610 177.300 -0.069 0.000 1.148 282 P CA 0.878 63.851 63.100 -0.213 0.000 0.828 282 P CB -0.134 31.414 31.700 -0.253 0.000 0.783 283 L N -1.672 119.527 121.223 -0.041 0.000 2.093 283 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 283 L C 2.335 179.290 176.870 0.143 0.000 1.085 283 L CA 1.205 56.086 54.840 0.069 0.000 0.755 283 L CB -0.669 41.411 42.059 0.036 0.000 0.904 283 L HN -0.035 nan 8.230 nan 0.000 0.435 284 I N -0.196 120.474 120.570 0.167 0.000 2.202 284 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 284 I C 2.765 178.928 176.117 0.077 0.000 1.091 284 I CA 1.870 63.273 61.300 0.173 0.000 1.368 284 I CB -0.638 37.490 38.000 0.214 0.000 1.058 284 I HN 0.400 nan 8.210 nan 0.000 0.410 285 T N -0.149 114.429 114.554 0.039 0.000 2.777 285 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 285 T C 1.931 176.641 174.700 0.016 0.000 1.040 285 T CA 0.855 62.965 62.100 0.017 0.000 1.141 285 T CB -0.778 68.088 68.868 -0.004 0.000 0.868 285 T HN 0.226 nan 8.240 nan 0.000 0.444 286 L N 0.924 122.158 121.223 0.018 0.000 2.079 286 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 286 L C 2.615 179.499 176.870 0.024 0.000 1.081 286 L CA 1.323 56.175 54.840 0.019 0.000 0.752 286 L CB -0.375 41.698 42.059 0.023 0.000 0.896 286 L HN 0.311 nan 8.230 nan 0.000 0.433 287 S N -1.758 113.963 115.700 0.035 0.000 2.540 287 S HA 0.053 4.523 4.470 -0.000 0.000 0.218 287 S C 0.390 174.998 174.600 0.013 0.000 0.977 287 S CA -0.240 57.977 58.200 0.028 0.000 0.918 287 S CB 0.246 63.472 63.200 0.045 0.000 0.806 287 S HN 0.316 nan 8.310 nan 0.000 0.496 288 E N 1.240 121.448 120.200 0.013 0.000 2.476 288 E HA -0.205 4.145 4.350 -0.000 0.000 0.251 288 E C 0.045 176.633 176.600 -0.019 0.000 1.130 288 E CA 0.384 56.785 56.400 0.002 0.000 0.736 288 E CB -1.554 28.145 29.700 -0.001 0.000 1.298 288 E HN 0.725 nan 8.360 nan 0.000 0.400 289 I N -2.415 118.137 120.570 -0.030 0.000 2.886 289 I HA 0.293 4.463 4.170 -0.000 0.000 0.299 289 I C 0.339 176.374 176.117 -0.137 0.000 1.044 289 I CA -0.493 60.738 61.300 -0.114 0.000 1.310 289 I CB 0.694 38.581 38.000 -0.189 0.000 1.441 289 I HN -0.071 nan 8.210 nan 0.000 0.578 290 Q N 2.480 122.140 119.800 -0.233 0.000 2.359 290 Q HA 0.531 4.871 4.340 -0.000 0.000 0.274 290 Q C -1.826 173.995 176.000 -0.300 0.000 1.074 290 Q CA -0.498 55.211 55.803 -0.157 0.000 0.810 290 Q CB 2.915 31.619 28.738 -0.058 0.000 1.342 290 Q HN 0.541 nan 8.270 nan 0.000 0.427 291 F N 1.480 121.434 119.950 0.008 0.000 2.426 291 F HA 0.529 5.056 4.527 -0.000 0.000 0.348 291 F C -0.140 175.679 175.800 0.032 0.000 1.124 291 F CA -0.891 57.119 58.000 0.017 0.000 1.008 291 F CB 1.796 40.758 39.000 -0.063 0.000 1.139 291 F HN 0.277 nan 8.300 nan 0.000 0.452 292 V N 1.505 121.544 119.914 0.208 0.000 2.638 292 V HA 0.980 5.100 4.120 -0.000 0.000 0.306 292 V C -0.338 175.838 176.094 0.136 0.000 1.052 292 V CA -0.491 61.892 62.300 0.138 0.000 0.885 292 V CB 1.249 33.123 31.823 0.086 0.000 0.999 292 V HN 0.804 nan 8.190 nan 0.000 0.424 293 G N 2.536 111.403 108.800 0.112 0.000 2.437 293 G HA2 0.678 4.638 3.960 -0.000 0.000 0.319 293 G HA3 0.678 4.638 3.960 -0.000 0.000 0.319 293 G C -0.611 174.356 174.900 0.111 0.000 1.158 293 G CA -0.254 44.911 45.100 0.108 0.000 0.899 293 G HN 1.377 nan 8.290 nan 0.000 0.502 294 S N -0.576 115.199 115.700 0.125 0.000 2.565 294 S HA 0.548 5.018 4.470 -0.000 0.000 0.269 294 S C -0.379 174.304 174.600 0.138 0.000 1.153 294 S CA -0.427 57.848 58.200 0.125 0.000 0.835 294 S CB 1.734 64.996 63.200 0.104 0.000 1.122 294 S HN 0.725 nan 8.310 nan 0.000 0.462 295 L N 3.408 124.716 121.223 0.142 0.000 2.406 295 L HA 0.531 4.871 4.340 -0.000 0.000 0.228 295 L C 0.261 177.225 176.870 0.157 0.000 1.081 295 L CA 1.266 56.199 54.840 0.155 0.000 1.089 295 L CB 0.551 42.710 42.059 0.167 0.000 2.191 295 L HN 0.691 nan 8.230 nan 0.000 0.520 296 V N -2.557 117.441 119.914 0.140 0.000 6.149 296 V HA 1.075 5.195 4.120 -0.000 0.000 0.279 296 V C 0.170 176.217 176.094 -0.079 0.000 1.601 296 V CA -0.012 62.332 62.300 0.073 0.000 0.658 296 V CB 0.547 32.404 31.823 0.057 0.000 1.462 296 V HN 0.305 nan 8.190 nan 0.000 0.397 297 G N 0.385 109.031 108.800 -0.257 0.000 2.466 297 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 297 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 297 G C -1.610 173.023 174.900 -0.445 0.000 1.460 297 G CA -0.229 44.581 45.100 -0.483 0.000 0.791 297 G HN 1.219 nan 8.290 nan 0.000 0.505 298 N N -1.032 117.454 118.700 -0.357 0.000 2.776 298 N HA 0.285 5.025 4.740 -0.000 0.000 0.319 298 N C 1.039 176.562 175.510 0.021 0.000 1.316 298 N CA -0.627 52.376 53.050 -0.078 0.000 0.890 298 N CB 0.462 38.985 38.487 0.059 0.000 1.165 298 N HN 0.352 nan 8.380 nan 0.000 0.596 299 Q N -0.430 119.422 119.800 0.086 0.000 2.181 299 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 299 Q C 1.637 177.698 176.000 0.102 0.000 0.980 299 Q CA 1.402 57.289 55.803 0.140 0.000 0.862 299 Q CB -0.483 28.308 28.738 0.089 0.000 0.905 299 Q HN 0.732 nan 8.270 nan 0.000 0.429 300 S N 0.744 116.474 115.700 0.051 0.000 2.368 300 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 300 S C 1.363 175.935 174.600 -0.046 0.000 1.029 300 S CA 1.199 59.413 58.200 0.024 0.000 0.988 300 S CB 0.011 63.242 63.200 0.052 0.000 0.838 300 S HN 0.288 nan 8.310 nan 0.000 0.462 301 D N 0.334 120.711 120.400 -0.039 0.000 2.144 301 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 301 D C 1.595 177.706 176.300 -0.316 0.000 0.978 301 D CA 0.826 54.718 54.000 -0.180 0.000 0.833 301 D CB -0.441 40.365 40.800 0.011 0.000 0.961 301 D HN 0.446 nan 8.370 nan 0.000 0.470 302 F N 1.790 121.590 119.950 -0.250 0.000 2.102 302 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 302 F C 2.117 177.751 175.800 -0.277 0.000 1.105 302 F CA 0.622 58.492 58.000 -0.217 0.000 1.239 302 F CB -0.677 38.276 39.000 -0.078 0.000 0.991 302 F HN -0.123 nan 8.300 nan 0.000 0.474 303 L N 0.661 121.757 121.223 -0.212 0.000 2.042 303 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 303 L C 2.435 179.103 176.870 -0.338 0.000 1.076 303 L CA 2.251 56.941 54.840 -0.249 0.000 0.749 303 L CB -1.594 40.436 42.059 -0.049 0.000 0.893 303 L HN 0.220 nan 8.230 nan 0.000 0.432 304 G N -0.514 108.008 108.800 -0.463 0.000 2.414 304 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.215 304 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.215 304 G C 1.597 176.177 174.900 -0.533 0.000 1.188 304 G CA 0.900 45.660 45.100 -0.565 0.000 0.783 304 G HN 0.425 nan 8.290 nan 0.000 0.537 305 I N 0.444 120.566 120.570 -0.746 0.000 2.394 305 I HA -0.056 4.114 4.170 -0.000 0.000 0.251 305 I C 2.430 178.381 176.117 -0.277 0.000 1.136 305 I CA 1.051 62.177 61.300 -0.290 0.000 1.425 305 I CB -0.047 37.864 38.000 -0.148 0.000 1.079 305 I HN 0.038 nan 8.210 nan 0.000 0.425 306 M N -0.244 119.048 119.600 -0.513 0.000 2.200 306 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 306 M C 2.283 178.308 176.300 -0.459 0.000 1.066 306 M CA 1.350 56.222 55.300 -0.714 0.000 1.127 306 M CB -1.298 30.274 32.600 -1.713 0.000 1.379 306 M HN 0.201 nan 8.290 nan 0.000 0.420 307 R N 0.237 120.548 120.500 -0.314 0.000 2.081 307 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 307 R C 2.289 178.559 176.300 -0.050 0.000 1.131 307 R CA 1.182 57.230 56.100 -0.085 0.000 0.960 307 R CB -0.892 29.390 30.300 -0.031 0.000 0.856 307 R HN 0.394 nan 8.270 nan 0.000 0.436 308 L N 0.083 121.277 121.223 -0.049 0.000 1.994 308 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 308 L C 2.720 179.582 176.870 -0.015 0.000 1.071 308 L CA 1.441 56.280 54.840 -0.000 0.000 0.745 308 L CB -0.650 41.438 42.059 0.049 0.000 0.892 308 L HN 0.180 nan 8.230 nan 0.000 0.431 309 A N -0.587 122.206 122.820 -0.045 0.000 1.902 309 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 309 A C 2.162 179.732 177.584 -0.024 0.000 1.181 309 A CA 1.355 53.372 52.037 -0.034 0.000 0.623 309 A CB -0.393 18.576 19.000 -0.052 0.000 0.818 309 A HN 0.355 nan 8.150 nan 0.000 0.443 310 E N -0.265 119.914 120.200 -0.035 0.000 2.265 310 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 310 E C 1.848 178.458 176.600 0.017 0.000 0.996 310 E CA 1.033 57.438 56.400 0.009 0.000 0.832 310 E CB -0.232 29.501 29.700 0.054 0.000 0.756 310 E HN 0.589 nan 8.360 nan 0.000 0.491 311 A N -0.316 122.509 122.820 0.009 0.000 2.275 311 A HA 0.344 4.664 4.320 -0.000 0.000 0.212 311 A C 1.658 179.248 177.584 0.009 0.000 1.201 311 A CA 0.848 52.893 52.037 0.012 0.000 0.843 311 A CB 0.072 19.080 19.000 0.013 0.000 0.873 311 A HN 0.243 nan 8.150 nan 0.000 0.492 312 G N -0.029 108.775 108.800 0.007 0.000 2.162 312 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 312 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 312 G C 0.907 175.810 174.900 0.006 0.000 0.976 312 G CA 0.886 45.989 45.100 0.006 0.000 0.655 312 G HN 0.546 nan 8.290 nan 0.000 0.533 313 K N -0.867 119.538 120.400 0.008 0.000 2.365 313 K HA 0.308 4.628 4.320 -0.000 0.000 0.199 313 K C 0.561 177.169 176.600 0.012 0.000 1.045 313 K CA 1.020 57.313 56.287 0.010 0.000 0.962 313 K CB 0.495 33.004 32.500 0.015 0.000 0.759 313 K HN 0.322 nan 8.250 nan 0.000 0.469 314 V N 1.312 121.234 119.914 0.013 0.000 2.569 314 V HA 0.270 4.390 4.120 -0.000 0.000 0.301 314 V C -0.280 175.821 176.094 0.011 0.000 1.044 314 V CA -1.065 61.244 62.300 0.016 0.000 0.874 314 V CB 1.402 33.242 31.823 0.029 0.000 1.002 314 V HN 0.098 nan 8.190 nan 0.000 0.424 315 K N 5.050 125.456 120.400 0.011 0.000 2.185 315 K HA 0.742 5.062 4.320 -0.000 0.000 0.271 315 K C -2.546 174.062 176.600 0.013 0.000 1.013 315 K CA -1.356 54.936 56.287 0.010 0.000 0.943 315 K CB -0.110 32.394 32.500 0.007 0.000 0.998 315 K HN 0.598 nan 8.250 nan 0.000 0.468 316 P HA 0.169 nan 4.420 nan 0.000 0.271 316 P C -0.113 177.197 177.300 0.017 0.000 1.233 316 P CA -0.346 62.764 63.100 0.017 0.000 0.789 316 P CB 0.358 32.068 31.700 0.016 0.000 0.951 317 M N 0.902 120.515 119.600 0.021 0.000 2.240 317 M HA 0.172 4.651 4.480 -0.000 0.000 0.333 317 M C 0.460 176.768 176.300 0.014 0.000 1.110 317 M CA -0.065 55.247 55.300 0.019 0.000 1.173 317 M CB 0.051 32.666 32.600 0.026 0.000 1.458 317 M HN 0.192 nan 8.290 nan 0.000 0.458 318 I N 2.110 122.687 120.570 0.011 0.000 2.662 318 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 318 I C 0.120 176.241 176.117 0.008 0.000 1.161 318 I CA 0.570 61.874 61.300 0.007 0.000 1.415 318 I CB -0.044 37.959 38.000 0.004 0.000 1.385 318 I HN 0.648 nan 8.210 nan 0.000 0.552 319 T N 4.748 119.306 114.554 0.006 0.000 2.924 319 T HA 0.312 4.662 4.350 -0.000 0.000 0.291 319 T C -0.527 174.173 174.700 -0.001 0.000 1.045 319 T CA -0.811 61.291 62.100 0.004 0.000 1.015 319 T CB 2.071 70.943 68.868 0.005 0.000 1.103 319 T HN 0.405 nan 8.240 nan 0.000 0.496 320 K N 2.195 122.592 120.400 -0.004 0.000 2.535 320 K HA 0.565 4.885 4.320 -0.000 0.000 0.253 320 K C -0.095 176.496 176.600 -0.016 0.000 0.953 320 K CA -0.810 55.472 56.287 -0.009 0.000 0.863 320 K CB 0.636 33.131 32.500 -0.009 0.000 1.111 320 K HN 0.955 nan 8.250 nan 0.000 0.431 321 T N 2.496 117.039 114.554 -0.017 0.000 2.907 321 T HA 0.618 4.968 4.350 -0.000 0.000 0.298 321 T C 0.538 175.219 174.700 -0.032 0.000 1.017 321 T CA -0.481 61.604 62.100 -0.025 0.000 1.118 321 T CB 0.463 69.318 68.868 -0.021 0.000 0.948 321 T HN 0.646 nan 8.240 nan 0.000 0.531 322 M N 1.106 120.678 119.600 -0.046 0.000 2.779 322 M HA 0.495 4.975 4.480 -0.000 0.000 0.277 322 M C -0.559 175.702 176.300 -0.066 0.000 1.284 322 M CA -1.349 53.919 55.300 -0.053 0.000 0.801 322 M CB 2.059 34.622 32.600 -0.061 0.000 1.712 322 M HN 0.390 nan 8.290 nan 0.000 0.453 323 K N 1.114 121.474 120.400 -0.067 0.000 2.098 323 K HA 0.288 4.608 4.320 -0.000 0.000 0.261 323 K C 0.512 177.051 176.600 -0.101 0.000 0.987 323 K CA -0.481 55.763 56.287 -0.071 0.000 0.916 323 K CB 1.242 33.711 32.500 -0.053 0.000 1.039 323 K HN 0.552 nan 8.250 nan 0.000 0.455 324 L N 2.142 123.303 121.223 -0.105 0.000 2.079 324 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 324 L C 1.359 178.154 176.870 -0.125 0.000 1.081 324 L CA 2.008 56.764 54.840 -0.139 0.000 0.752 324 L CB -0.363 41.637 42.059 -0.099 0.000 0.896 324 L HN 0.598 nan 8.230 nan 0.000 0.433 325 E N -0.006 120.147 120.200 -0.079 0.000 2.338 325 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 325 E C 1.594 178.158 176.600 -0.060 0.000 1.007 325 E CA 0.915 57.281 56.400 -0.056 0.000 0.849 325 E CB -0.162 29.517 29.700 -0.036 0.000 0.774 325 E HN 0.625 nan 8.360 nan 0.000 0.506 326 E N 0.007 120.160 120.200 -0.078 0.000 2.445 326 E HA 0.161 4.511 4.350 -0.000 0.000 0.189 326 E C 1.498 178.043 176.600 -0.091 0.000 1.069 326 E CA 0.202 56.561 56.400 -0.069 0.000 0.871 326 E CB 0.253 29.916 29.700 -0.062 0.000 0.991 326 E HN 0.236 nan 8.360 nan 0.000 0.481 327 A N 2.215 124.954 122.820 -0.135 0.000 1.859 327 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 327 A C 1.963 179.520 177.584 -0.044 0.000 1.198 327 A CA 1.594 53.523 52.037 -0.180 0.000 0.629 327 A CB -0.426 18.430 19.000 -0.240 0.000 0.830 327 A HN 0.226 nan 8.150 nan 0.000 0.446 328 N N -0.593 118.104 118.700 -0.006 0.000 2.149 328 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 328 N C 1.817 177.331 175.510 0.006 0.000 1.019 328 N CA 1.584 54.645 53.050 0.018 0.000 0.857 328 N CB -0.343 38.153 38.487 0.016 0.000 0.997 328 N HN 0.776 nan 8.380 nan 0.000 0.426 329 E N 0.854 121.048 120.200 -0.010 0.000 2.051 329 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 329 E C 1.934 178.530 176.600 -0.007 0.000 0.991 329 E CA 1.107 57.502 56.400 -0.010 0.000 0.799 329 E CB -0.032 29.657 29.700 -0.018 0.000 0.748 329 E HN 0.300 nan 8.360 nan 0.000 0.449 330 A N 1.167 123.975 122.820 -0.019 0.000 1.892 330 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 330 A C 2.179 179.773 177.584 0.016 0.000 1.188 330 A CA 1.672 53.701 52.037 -0.012 0.000 0.631 330 A CB -0.753 18.223 19.000 -0.040 0.000 0.822 330 A HN 0.365 nan 8.150 nan 0.000 0.447 331 I N -0.364 120.223 120.570 0.028 0.000 2.315 331 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 331 I C 1.801 177.935 176.117 0.029 0.000 1.117 331 I CA 1.333 62.658 61.300 0.042 0.000 1.404 331 I CB -0.513 37.520 38.000 0.055 0.000 1.071 331 I HN 0.294 nan 8.210 nan 0.000 0.419 332 D N 1.080 121.493 120.400 0.021 0.000 2.117 332 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 332 D C 1.831 178.144 176.300 0.021 0.000 0.987 332 D CA 1.071 55.082 54.000 0.018 0.000 0.829 332 D CB -0.409 40.398 40.800 0.011 0.000 0.961 332 D HN 0.351 nan 8.370 nan 0.000 0.460 333 N N 0.855 119.566 118.700 0.018 0.000 2.149 333 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 333 N C 2.138 177.665 175.510 0.028 0.000 1.019 333 N CA 0.502 53.562 53.050 0.017 0.000 0.857 333 N CB -0.369 38.125 38.487 0.010 0.000 0.997 333 N HN 0.300 nan 8.380 nan 0.000 0.426 334 L N 0.909 122.162 121.223 0.049 0.000 2.109 334 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 334 L C 1.197 178.134 176.870 0.112 0.000 1.086 334 L CA 0.751 55.647 54.840 0.092 0.000 0.760 334 L CB -0.219 41.924 42.059 0.140 0.000 0.910 334 L HN 0.154 nan 8.230 nan 0.000 0.437 342 R N 0.881 121.390 120.500 0.014 0.000 2.351 342 R HA 0.324 4.664 4.340 -0.000 0.000 0.318 342 R C 0.403 176.709 176.300 0.011 0.000 1.055 342 R CA 0.111 56.223 56.100 0.020 0.000 0.968 342 R CB -0.098 30.218 30.300 0.027 0.000 0.974 342 R HN 0.544 nan 8.270 nan 0.000 0.439 343 Q N 2.701 122.507 119.800 0.009 0.000 2.286 343 Q HA 0.359 4.699 4.340 -0.000 0.000 0.257 343 Q C -0.786 175.203 176.000 -0.018 0.000 0.941 343 Q CA -0.624 55.174 55.803 -0.008 0.000 0.912 343 Q CB 1.893 30.624 28.738 -0.012 0.000 1.192 343 Q HN 0.296 nan 8.270 nan 0.000 0.410 344 V N 4.573 124.470 119.914 -0.029 0.000 2.407 344 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 344 V C -0.213 175.842 176.094 -0.064 0.000 1.018 344 V CA -0.702 61.575 62.300 -0.038 0.000 0.842 344 V CB 1.245 33.056 31.823 -0.019 0.000 0.996 344 V HN 0.666 nan 8.190 nan 0.000 0.426 345 L N 5.732 126.893 121.223 -0.103 0.000 2.397 345 L HA 0.518 4.858 4.340 -0.000 0.000 0.271 345 L C -0.337 176.476 176.870 -0.095 0.000 1.148 345 L CA -0.133 54.625 54.840 -0.136 0.000 0.825 345 L CB 0.849 42.756 42.059 -0.253 0.000 1.117 345 L HN 0.494 nan 8.230 nan 0.000 0.456 346 I N 3.607 124.127 120.570 -0.084 0.000 2.537 346 I HA 0.274 4.444 4.170 -0.000 0.000 0.276 346 I C -2.025 174.049 176.117 -0.071 0.000 1.063 346 I CA -1.640 59.621 61.300 -0.065 0.000 1.144 346 I CB 1.345 39.316 38.000 -0.048 0.000 1.252 346 I HN 0.395 nan 8.210 nan 0.000 0.480 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.050 63.100 -0.082 0.000 0.800 347 P CB 0.000 31.639 31.700 -0.101 0.000 0.726