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 2e5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRDMEFIEWY PRGYGVAFKV KRKILEEQSE YQKIEVYETE GFGKLLAIDG DATA SEQUENCE TVQLVTEGEK SYHEPLVHPA MLAHPNPRRV LIIGGGDGGA IREVLKHEEV DATA SEQUENCE EEVIMVEIDK KVIEISAKYI GIDGGILEKM LSDKHEKGKL IIGDGVKFIE DATA SEQUENCE ENSGFDVIIV DSTDPVGPAE MLFSEEFYKN AYRALNDPGI YVTQAGSVYL DATA SEQUENCE FTDEFLTAYR KMRKVFDKVY YYSFPVIGYA SPWAFLVGVK GSIDFMKVDA DATA SEQUENCE EKGKKLGLEY YDPDKHETLF QMPRYIVQML 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 0.612 121.129 120.500 0.028 0.000 2.115 2 R HA 0.007 4.340 4.340 -0.012 0.000 0.226 2 R C -0.112 176.209 176.300 0.036 0.000 1.100 2 R CA 1.764 57.881 56.100 0.029 0.000 0.980 2 R CB -0.073 30.243 30.300 0.027 0.000 0.875 2 R HN 0.850 nan 8.270 nan 0.000 0.445 3 D N -0.536 119.888 120.400 0.041 0.000 2.392 3 D HA 0.200 4.833 4.640 -0.012 0.000 0.246 3 D C 0.072 176.407 176.300 0.057 0.000 1.013 3 D CA -0.684 53.346 54.000 0.051 0.000 0.993 3 D CB 0.714 41.547 40.800 0.056 0.000 1.219 3 D HN -0.229 nan 8.370 nan 0.000 0.538 4 M N -0.142 119.501 119.600 0.072 0.000 2.157 4 M HA 0.256 4.729 4.480 -0.012 0.000 0.304 4 M C -0.040 176.306 176.300 0.075 0.000 1.171 4 M CA 0.314 55.663 55.300 0.082 0.000 1.157 4 M CB 0.536 33.205 32.600 0.116 0.000 1.403 4 M HN 0.361 nan 8.290 nan 0.000 0.473 5 E N 0.373 120.610 120.200 0.063 0.000 2.321 5 E HA 0.348 4.691 4.350 -0.012 0.000 0.278 5 E C -1.896 174.710 176.600 0.011 0.000 0.902 5 E CA -0.504 55.921 56.400 0.042 0.000 0.758 5 E CB 2.604 32.310 29.700 0.011 0.000 1.213 5 E HN 0.425 nan 8.360 nan 0.000 0.426 6 F N 4.397 124.259 119.950 -0.147 0.000 2.458 6 F HA 0.652 5.172 4.527 -0.012 0.000 0.336 6 F C -1.362 174.331 175.800 -0.179 0.000 1.114 6 F CA -0.558 57.290 58.000 -0.252 0.000 0.987 6 F CB 0.670 39.366 39.000 -0.506 0.000 1.130 6 F HN 0.329 nan 8.300 nan 0.000 0.458 7 I N 4.997 124.934 120.570 -1.055 0.000 2.619 7 I HA 0.292 4.455 4.170 -0.012 0.000 0.292 7 I C -1.184 174.279 176.117 -1.090 0.000 1.100 7 I CA -0.796 59.974 61.300 -0.883 0.000 1.043 7 I CB 2.257 39.782 38.000 -0.792 0.000 1.239 7 I HN 0.600 nan 8.210 nan 0.000 0.420 8 E N 5.547 125.333 120.200 -0.690 0.000 2.133 8 E HA 0.317 4.660 4.350 -0.012 0.000 0.274 8 E C -1.770 174.562 176.600 -0.448 0.000 0.930 8 E CA -0.602 55.546 56.400 -0.421 0.000 0.770 8 E CB 1.063 30.726 29.700 -0.063 0.000 1.104 8 E HN 0.413 nan 8.360 nan 0.000 0.403 9 W N 3.847 125.059 121.300 -0.147 0.000 2.351 9 W HA 0.328 4.982 4.660 -0.011 0.000 0.311 9 W C -0.535 175.964 176.519 -0.033 0.000 1.168 9 W CA -0.412 56.911 57.345 -0.037 0.000 1.200 9 W CB 0.724 30.152 29.460 -0.053 0.000 1.221 9 W HN 0.522 nan 8.180 nan 0.000 0.519 10 Y N 2.404 122.901 120.300 0.327 0.000 2.631 10 Y HA 0.463 5.006 4.550 -0.011 0.000 0.328 10 Y C -1.664 174.415 175.900 0.298 0.000 1.118 10 Y CA -2.684 55.595 58.100 0.299 0.000 1.206 10 Y CB 0.068 38.671 38.460 0.238 0.000 1.337 10 Y HN 0.146 nan 8.280 nan 0.000 0.515 11 P HA 0.099 nan 4.420 nan 0.000 0.268 11 P C -0.280 177.177 177.300 0.262 0.000 1.208 11 P CA 0.512 63.792 63.100 0.300 0.000 0.777 11 P CB 0.456 32.333 31.700 0.295 0.000 0.875 12 R N 1.027 121.634 120.500 0.178 0.000 3.728 12 R HA -0.159 4.174 4.340 -0.012 0.000 0.478 12 R C 0.988 177.390 176.300 0.171 0.000 0.932 12 R CA 1.093 57.278 56.100 0.141 0.000 1.317 12 R CB -2.694 27.680 30.300 0.123 0.000 1.987 12 R HN 0.975 nan 8.270 nan 0.000 0.509 13 G N 0.691 109.628 108.800 0.228 0.000 2.182 13 G HA2 -0.365 3.588 3.960 -0.012 0.000 0.248 13 G HA3 -0.365 3.588 3.960 -0.012 0.000 0.248 13 G C -0.360 174.811 174.900 0.451 0.000 1.042 13 G CA 0.540 45.786 45.100 0.242 0.000 0.775 13 G HN 0.476 nan 8.290 nan 0.000 0.501 14 Y N 0.694 121.214 120.300 0.367 0.000 2.342 14 Y HA 0.615 5.158 4.550 -0.012 0.000 0.334 14 Y C 0.517 176.573 175.900 0.260 0.000 1.067 14 Y CA -0.233 58.024 58.100 0.262 0.000 1.128 14 Y CB 1.768 40.284 38.460 0.093 0.000 1.200 14 Y HN 0.447 nan 8.280 nan 0.000 0.464 15 G N 3.918 112.187 108.800 -0.885 0.000 2.591 15 G HA2 0.539 4.492 3.960 -0.012 0.000 0.306 15 G HA3 0.539 4.492 3.960 -0.012 0.000 0.306 15 G C -2.107 172.180 174.900 -1.022 0.000 1.334 15 G CA -0.785 43.678 45.100 -1.062 0.000 0.981 15 G HN 0.590 nan 8.290 nan 0.000 0.491 16 V N 1.298 120.869 119.914 -0.572 0.000 2.350 16 V HA 0.684 4.797 4.120 -0.012 0.000 0.276 16 V C 0.476 176.313 176.094 -0.429 0.000 1.028 16 V CA -0.383 61.684 62.300 -0.388 0.000 0.860 16 V CB 0.806 32.618 31.823 -0.019 0.000 0.990 16 V HN 1.074 nan 8.190 nan 0.000 0.453 17 A N 5.345 127.845 122.820 -0.532 0.000 2.355 17 A HA 0.964 5.277 4.320 -0.012 0.000 0.324 17 A C -1.292 175.967 177.584 -0.543 0.000 1.117 17 A CA -0.417 51.370 52.037 -0.416 0.000 0.785 17 A CB 1.205 19.990 19.000 -0.358 0.000 1.254 17 A HN 0.606 nan 8.150 nan 0.000 0.453 18 F N 1.324 121.252 119.950 -0.037 0.000 2.561 18 F HA 0.400 4.920 4.527 -0.013 0.000 0.313 18 F C 0.300 176.112 175.800 0.019 0.000 1.126 18 F CA -0.754 57.238 58.000 -0.013 0.000 0.918 18 F CB 2.175 41.153 39.000 -0.037 0.000 1.199 18 F HN 0.328 nan 8.300 nan 0.000 0.444 19 K N 2.848 123.383 120.400 0.226 0.000 2.298 19 K HA 0.518 4.831 4.320 -0.012 0.000 0.280 19 K C -0.472 176.232 176.600 0.173 0.000 1.032 19 K CA -0.216 56.164 56.287 0.155 0.000 0.958 19 K CB 1.321 33.898 32.500 0.128 0.000 0.978 19 K HN 0.531 nan 8.250 nan 0.000 0.472 20 V N -0.523 119.470 119.914 0.131 0.000 2.864 20 V HA 0.428 4.541 4.120 -0.012 0.000 0.314 20 V C 0.741 176.906 176.094 0.119 0.000 1.073 20 V CA -0.818 61.559 62.300 0.127 0.000 0.956 20 V CB 2.095 33.995 31.823 0.127 0.000 1.023 20 V HN 0.666 nan 8.190 nan 0.000 0.435 21 K N 1.642 122.109 120.400 0.112 0.000 2.262 21 K HA 0.264 4.577 4.320 -0.012 0.000 0.200 21 K C 0.428 177.085 176.600 0.095 0.000 1.049 21 K CA 1.001 57.342 56.287 0.090 0.000 0.979 21 K CB 0.182 32.725 32.500 0.073 0.000 0.773 21 K HN 0.892 nan 8.250 nan 0.000 0.474 22 R N -0.745 119.830 120.500 0.125 0.000 3.012 22 R HA 0.198 4.531 4.340 -0.012 0.000 0.287 22 R C -1.914 174.471 176.300 0.141 0.000 0.990 22 R CA -1.024 55.146 56.100 0.117 0.000 0.839 22 R CB 0.512 30.851 30.300 0.065 0.000 1.317 22 R HN -0.212 nan 8.270 nan 0.000 0.518 23 K N 1.434 121.874 120.400 0.066 0.000 2.240 23 K HA 0.379 4.692 4.320 -0.012 0.000 0.271 23 K C 0.162 176.665 176.600 -0.162 0.000 1.018 23 K CA -0.620 55.587 56.287 -0.134 0.000 0.874 23 K CB 0.935 33.329 32.500 -0.176 0.000 1.098 23 K HN 0.636 nan 8.250 nan 0.000 0.458 24 I N 4.096 124.533 120.570 -0.223 0.000 2.480 24 I HA -0.059 4.104 4.170 -0.012 0.000 0.251 24 I C 0.206 176.159 176.117 -0.272 0.000 1.124 24 I CA 0.379 61.571 61.300 -0.180 0.000 1.444 24 I CB -0.002 37.917 38.000 -0.136 0.000 1.098 24 I HN 0.529 nan 8.210 nan 0.000 0.428 25 L N -2.480 118.524 121.223 -0.363 0.000 2.869 25 L HA 0.577 4.910 4.340 -0.012 0.000 0.265 25 L C -1.075 175.607 176.870 -0.312 0.000 1.011 25 L CA -0.713 53.920 54.840 -0.345 0.000 0.913 25 L CB 1.727 43.489 42.059 -0.494 0.000 1.490 25 L HN -0.086 nan 8.230 nan 0.000 0.410 26 E N 0.565 120.635 120.200 -0.216 0.000 2.278 26 E HA 0.578 4.921 4.350 -0.012 0.000 0.272 26 E C -1.807 174.729 176.600 -0.105 0.000 0.890 26 E CA -0.390 55.920 56.400 -0.151 0.000 0.770 26 E CB 1.966 31.601 29.700 -0.109 0.000 1.212 26 E HN 0.802 nan 8.360 nan 0.000 0.415 27 E N 3.015 123.167 120.200 -0.080 0.000 2.308 27 E HA 0.174 4.517 4.350 -0.012 0.000 0.275 27 E C -1.603 174.983 176.600 -0.023 0.000 0.890 27 E CA -0.706 55.664 56.400 -0.050 0.000 0.754 27 E CB 1.831 31.500 29.700 -0.052 0.000 1.207 27 E HN 0.259 nan 8.360 nan 0.000 0.426 28 Q N 2.640 122.431 119.800 -0.015 0.000 2.430 28 Q HA 0.280 4.613 4.340 -0.012 0.000 0.245 28 Q C -0.806 175.191 176.000 -0.005 0.000 1.021 28 Q CA -0.347 55.453 55.803 -0.006 0.000 0.867 28 Q CB 1.030 29.762 28.738 -0.010 0.000 1.210 28 Q HN 0.522 nan 8.270 nan 0.000 0.487 29 S N 1.921 117.628 115.700 0.012 0.000 2.652 29 S HA 0.163 4.626 4.470 -0.012 0.000 0.267 29 S C 0.933 175.509 174.600 -0.040 0.000 1.201 29 S CA -0.142 58.067 58.200 0.014 0.000 0.996 29 S CB 0.707 63.956 63.200 0.081 0.000 1.054 29 S HN 0.782 nan 8.310 nan 0.000 0.561 30 E N -0.913 119.210 120.200 -0.129 0.000 2.418 30 E HA -0.078 4.265 4.350 -0.012 0.000 0.197 30 E C 0.590 176.934 176.600 -0.426 0.000 1.026 30 E CA 0.853 57.056 56.400 -0.328 0.000 0.862 30 E CB -0.065 29.330 29.700 -0.508 0.000 0.799 30 E HN 0.789 nan 8.360 nan 0.000 0.518 31 Y N -0.294 120.007 120.300 0.002 0.000 2.559 31 Y HA 0.180 4.723 4.550 -0.011 0.000 0.279 31 Y C 0.964 176.864 175.900 0.000 0.000 1.117 31 Y CA 0.033 58.133 58.100 0.001 0.000 1.263 31 Y CB 0.649 39.110 38.460 0.002 0.000 1.230 31 Y HN -0.011 nan 8.280 nan 0.000 0.528 32 Q N -0.537 119.352 119.800 0.148 0.000 2.738 32 Q HA 0.252 4.585 4.340 -0.012 0.000 0.301 32 Q C -1.586 174.447 176.000 0.055 0.000 0.901 32 Q CA -1.168 54.687 55.803 0.086 0.000 0.756 32 Q CB 2.029 30.819 28.738 0.087 0.000 1.463 32 Q HN 0.019 nan 8.270 nan 0.000 0.432 33 K N 1.474 121.899 120.400 0.042 0.000 2.248 33 K HA 0.504 4.817 4.320 -0.012 0.000 0.281 33 K C -1.087 175.530 176.600 0.028 0.000 1.054 33 K CA -0.376 55.929 56.287 0.030 0.000 0.903 33 K CB 0.540 33.060 32.500 0.034 0.000 1.077 33 K HN 0.542 nan 8.250 nan 0.000 0.474 34 I N 3.997 124.571 120.570 0.007 0.000 2.378 34 I HA 0.271 4.434 4.170 -0.012 0.000 0.291 34 I C -0.374 175.712 176.117 -0.053 0.000 0.992 34 I CA -0.586 60.708 61.300 -0.010 0.000 1.154 34 I CB 1.717 39.709 38.000 -0.013 0.000 1.315 34 I HN 0.607 nan 8.210 nan 0.000 0.448 35 E N 4.949 125.116 120.200 -0.054 0.000 2.343 35 E HA 0.706 5.049 4.350 -0.012 0.000 0.270 35 E C -1.476 175.010 176.600 -0.190 0.000 0.895 35 E CA -0.869 55.442 56.400 -0.148 0.000 0.767 35 E CB 3.417 33.070 29.700 -0.078 0.000 1.248 35 E HN 0.220 nan 8.360 nan 0.000 0.440 36 V N 2.528 122.228 119.914 -0.357 0.000 2.577 36 V HA 0.409 4.522 4.120 -0.012 0.000 0.303 36 V C -1.439 174.430 176.094 -0.375 0.000 1.042 36 V CA -0.829 61.312 62.300 -0.264 0.000 0.872 36 V CB 0.740 32.428 31.823 -0.224 0.000 0.998 36 V HN 0.578 nan 8.190 nan 0.000 0.423 37 Y N 1.442 121.660 120.300 -0.136 0.000 2.562 37 Y HA 0.693 5.236 4.550 -0.012 0.000 0.343 37 Y C 0.085 175.937 175.900 -0.081 0.000 1.025 37 Y CA -1.198 56.844 58.100 -0.097 0.000 1.082 37 Y CB 1.729 40.123 38.460 -0.109 0.000 1.264 37 Y HN 0.623 nan 8.280 nan 0.000 0.478 38 E N 1.418 121.701 120.200 0.138 0.000 2.092 38 E HA 0.291 4.634 4.350 -0.012 0.000 0.271 38 E C -0.584 176.070 176.600 0.090 0.000 0.919 38 E CA -0.584 55.864 56.400 0.079 0.000 0.760 38 E CB 0.554 30.293 29.700 0.066 0.000 1.106 38 E HN 0.629 nan 8.360 nan 0.000 0.408 39 T N 0.664 115.250 114.554 0.054 0.000 2.828 39 T HA 0.172 4.515 4.350 -0.012 0.000 0.290 39 T C 1.078 175.844 174.700 0.110 0.000 1.019 39 T CA -0.348 61.800 62.100 0.080 0.000 1.031 39 T CB 1.283 70.185 68.868 0.056 0.000 1.001 39 T HN 0.596 nan 8.240 nan 0.000 0.531 40 E N 0.928 121.218 120.200 0.151 0.000 2.072 40 E HA 0.033 4.376 4.350 -0.012 0.000 0.191 40 E C 1.728 178.382 176.600 0.089 0.000 0.985 40 E CA 1.101 57.572 56.400 0.118 0.000 0.801 40 E CB -0.544 29.235 29.700 0.132 0.000 0.750 40 E HN 0.930 nan 8.360 nan 0.000 0.452 41 G N -1.570 107.310 108.800 0.133 0.000 3.829 41 G HA2 0.120 4.073 3.960 -0.012 0.000 0.279 41 G HA3 0.120 4.073 3.960 -0.012 0.000 0.279 41 G C 0.015 174.723 174.900 -0.320 0.000 1.008 41 G CA -0.339 44.715 45.100 -0.076 0.000 0.840 41 G HN 0.114 nan 8.290 nan 0.000 0.474 42 F N 0.866 120.836 119.950 0.034 0.000 2.791 42 F HA 0.448 4.968 4.527 -0.013 0.000 0.316 42 F C 1.467 177.225 175.800 -0.070 0.000 1.134 42 F CA -0.081 57.912 58.000 -0.011 0.000 1.222 42 F CB 1.005 39.979 39.000 -0.044 0.000 1.034 42 F HN 0.333 nan 8.300 nan 0.000 0.516 43 G N 1.278 110.115 108.800 0.061 0.000 2.528 43 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.262 43 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.262 43 G C -0.185 174.718 174.900 0.005 0.000 1.200 43 G CA -0.631 44.486 45.100 0.028 0.000 0.951 43 G HN 0.220 nan 8.290 nan 0.000 0.566 44 K N -0.231 120.164 120.400 -0.009 0.000 2.174 44 K HA 0.660 4.973 4.320 -0.012 0.000 0.275 44 K C -0.115 176.427 176.600 -0.097 0.000 1.015 44 K CA -0.494 55.777 56.287 -0.027 0.000 0.933 44 K CB 1.917 34.419 32.500 0.004 0.000 1.025 44 K HN 0.536 nan 8.250 nan 0.000 0.463 45 L N 4.032 125.176 121.223 -0.130 0.000 2.313 45 L HA 0.399 4.732 4.340 -0.012 0.000 0.283 45 L C -1.476 175.305 176.870 -0.148 0.000 1.013 45 L CA -1.207 53.485 54.840 -0.247 0.000 0.816 45 L CB 1.079 42.847 42.059 -0.485 0.000 1.236 45 L HN 0.493 nan 8.230 nan 0.000 0.419 46 L N 5.608 126.744 121.223 -0.145 0.000 2.295 46 L HA 0.847 5.180 4.340 -0.012 0.000 0.285 46 L C -0.613 176.195 176.870 -0.103 0.000 1.035 46 L CA 0.017 54.804 54.840 -0.088 0.000 0.806 46 L CB 1.390 43.419 42.059 -0.049 0.000 1.214 46 L HN 0.676 nan 8.230 nan 0.000 0.426 47 A N 6.113 128.902 122.820 -0.052 0.000 2.414 47 A HA 0.819 5.132 4.320 -0.012 0.000 0.306 47 A C -1.123 176.483 177.584 0.037 0.000 1.054 47 A CA -0.477 51.557 52.037 -0.004 0.000 0.724 47 A CB 1.038 20.078 19.000 0.067 0.000 1.267 47 A HN 0.667 nan 8.150 nan 0.000 0.418 48 I N 1.692 122.286 120.570 0.040 0.000 2.447 48 I HA 0.300 4.463 4.170 -0.012 0.000 0.287 48 I C -0.661 175.489 176.117 0.054 0.000 1.023 48 I CA -0.359 60.964 61.300 0.039 0.000 1.083 48 I CB 1.804 39.815 38.000 0.018 0.000 1.245 48 I HN 0.742 nan 8.210 nan 0.000 0.434 49 D N 5.187 125.624 120.400 0.062 0.000 2.772 49 D HA -0.195 4.438 4.640 -0.012 0.000 0.233 49 D C 1.135 177.482 176.300 0.079 0.000 1.143 49 D CA 1.735 55.770 54.000 0.059 0.000 0.700 49 D CB -0.985 39.837 40.800 0.037 0.000 1.076 49 D HN 1.140 nan 8.370 nan 0.000 0.430 50 G N -1.227 107.655 108.800 0.137 0.000 2.184 50 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.264 50 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.264 50 G C 0.450 175.479 174.900 0.215 0.000 0.975 50 G CA 1.152 46.366 45.100 0.191 0.000 0.642 50 G HN 1.141 nan 8.290 nan 0.000 0.536 51 T N -1.371 113.264 114.554 0.134 0.000 2.829 51 T HA 0.661 5.004 4.350 -0.012 0.000 0.282 51 T C 0.269 175.011 174.700 0.071 0.000 0.990 51 T CA -0.307 61.839 62.100 0.077 0.000 1.028 51 T CB 2.392 71.252 68.868 -0.012 0.000 0.951 51 T HN 0.804 nan 8.240 nan 0.000 0.460 52 V N 4.495 124.456 119.914 0.077 0.000 2.529 52 V HA 0.074 4.187 4.120 -0.012 0.000 0.292 52 V C 1.191 177.259 176.094 -0.044 0.000 1.028 52 V CA -0.044 62.256 62.300 0.000 0.000 1.074 52 V CB 0.606 32.493 31.823 0.106 0.000 0.958 52 V HN 0.908 nan 8.190 nan 0.000 0.481 53 Q N 3.722 123.491 119.800 -0.052 0.000 2.324 53 Q HA 0.322 4.655 4.340 -0.012 0.000 0.207 53 Q C -0.021 175.956 176.000 -0.038 0.000 0.928 53 Q CA 0.580 56.350 55.803 -0.055 0.000 0.890 53 Q CB 0.614 29.322 28.738 -0.050 0.000 1.001 53 Q HN 0.829 nan 8.270 nan 0.000 0.517 54 L N -3.743 117.430 121.223 -0.083 0.000 3.002 54 L HA 0.552 4.885 4.340 -0.012 0.000 0.267 54 L C -1.172 175.584 176.870 -0.191 0.000 0.997 54 L CA -1.311 53.438 54.840 -0.152 0.000 0.961 54 L CB 1.319 43.335 42.059 -0.071 0.000 1.502 54 L HN -0.229 nan 8.230 nan 0.000 0.408 55 V N -2.354 117.440 119.914 -0.200 0.000 2.588 55 V HA 0.620 4.733 4.120 -0.012 0.000 0.304 55 V C 1.136 177.193 176.094 -0.063 0.000 1.042 55 V CA 0.363 62.543 62.300 -0.200 0.000 0.877 55 V CB 1.007 32.643 31.823 -0.312 0.000 0.996 55 V HN 1.185 nan 8.190 nan 0.000 0.425 56 T N 0.341 114.880 114.554 -0.025 0.000 2.849 56 T HA -0.092 4.251 4.350 -0.012 0.000 0.270 56 T C 0.601 175.335 174.700 0.057 0.000 1.066 56 T CA 1.539 63.653 62.100 0.022 0.000 1.130 56 T CB -0.402 68.478 68.868 0.020 0.000 0.864 56 T HN 0.811 nan 8.240 nan 0.000 0.481 57 E N 0.990 121.240 120.200 0.083 0.000 2.136 57 E HA 0.502 4.845 4.350 -0.012 0.000 0.246 57 E C 0.730 177.451 176.600 0.203 0.000 1.017 57 E CA -0.176 56.297 56.400 0.123 0.000 0.883 57 E CB 0.351 30.099 29.700 0.080 0.000 1.199 57 E HN 0.591 nan 8.360 nan 0.000 0.447 58 G N 2.796 111.682 108.800 0.142 0.000 2.935 58 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.213 58 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.213 58 G C 0.897 175.729 174.900 -0.112 0.000 0.984 58 G CA -0.008 45.135 45.100 0.071 0.000 0.790 58 G HN 0.467 nan 8.290 nan 0.000 0.538 59 E N 1.718 121.894 120.200 -0.040 0.000 2.331 59 E HA 0.006 4.349 4.350 -0.012 0.000 0.199 59 E C 1.841 178.441 176.600 -0.001 0.000 1.008 59 E CA 1.464 57.840 56.400 -0.040 0.000 0.843 59 E CB -0.246 29.519 29.700 0.109 0.000 0.761 59 E HN 0.483 nan 8.360 nan 0.000 0.507 60 K N 0.596 120.988 120.400 -0.013 0.000 2.288 60 K HA -0.031 4.282 4.320 -0.012 0.000 0.201 60 K C 2.012 178.455 176.600 -0.263 0.000 1.048 60 K CA 1.107 57.410 56.287 0.027 0.000 0.956 60 K CB -0.086 32.569 32.500 0.259 0.000 0.746 60 K HN 0.321 nan 8.250 nan 0.000 0.461 61 S N -0.289 114.957 115.700 -0.755 0.000 2.507 61 S HA -0.157 4.306 4.470 -0.012 0.000 0.235 61 S C 1.687 176.154 174.600 -0.223 0.000 0.988 61 S CA 0.540 58.327 58.200 -0.688 0.000 0.944 61 S CB -0.208 62.564 63.200 -0.714 0.000 0.762 61 S HN 0.454 nan 8.310 nan 0.000 0.526 62 Y N 1.162 121.239 120.300 -0.372 0.000 2.506 62 Y HA 0.296 4.839 4.550 -0.011 0.000 0.287 62 Y C 2.062 177.785 175.900 -0.295 0.000 1.147 62 Y CA 0.767 58.675 58.100 -0.320 0.000 1.241 62 Y CB -0.398 37.726 38.460 -0.559 0.000 1.279 62 Y HN 0.297 nan 8.280 nan 0.000 0.527 63 H N 0.156 119.114 119.070 -0.187 0.000 2.423 63 H HA -0.077 4.471 4.556 -0.012 0.000 0.297 63 H C 1.883 176.999 175.328 -0.353 0.000 1.075 63 H CA 1.765 57.648 56.048 -0.276 0.000 1.342 63 H CB 0.173 29.897 29.762 -0.062 0.000 1.395 63 H HN 0.458 nan 8.280 nan 0.000 0.530 64 E N 0.302 120.408 120.200 -0.157 0.000 2.028 64 E HA -0.114 4.229 4.350 -0.012 0.000 0.191 64 E C -0.571 175.807 176.600 -0.370 0.000 0.988 64 E CA 1.056 57.399 56.400 -0.096 0.000 0.799 64 E CB -0.720 29.055 29.700 0.125 0.000 0.755 64 E HN 0.501 nan 8.360 nan 0.000 0.447 65 P HA -0.132 nan 4.420 nan 0.000 0.223 65 P C 1.625 178.411 177.300 -0.857 0.000 1.151 65 P CA 0.890 63.459 63.100 -0.885 0.000 0.787 65 P CB 0.099 31.166 31.700 -1.056 0.000 0.788 66 L N -0.502 120.245 121.223 -0.794 0.000 2.072 66 L HA -0.047 4.286 4.340 -0.012 0.000 0.205 66 L C 2.207 178.862 176.870 -0.359 0.000 1.079 66 L CA 1.671 56.160 54.840 -0.586 0.000 0.752 66 L CB -0.838 40.907 42.059 -0.522 0.000 0.906 66 L HN -0.238 nan 8.230 nan 0.000 0.436 67 V N -1.147 118.518 119.914 -0.415 0.000 2.403 67 V HA -0.094 4.019 4.120 -0.012 0.000 0.239 67 V C 2.511 178.424 176.094 -0.302 0.000 1.041 67 V CA 1.087 63.165 62.300 -0.369 0.000 1.051 67 V CB -0.800 30.744 31.823 -0.464 0.000 0.704 67 V HN 0.437 nan 8.190 nan 0.000 0.472 68 H N 0.148 119.167 119.070 -0.085 0.000 2.387 68 H HA -0.054 4.496 4.556 -0.010 0.000 0.299 68 H C -0.191 175.085 175.328 -0.088 0.000 1.090 68 H CA 1.558 57.617 56.048 0.018 0.000 1.332 68 H CB -1.847 28.020 29.762 0.176 0.000 1.386 68 H HN 0.393 nan 8.280 nan 0.000 0.516 69 P HA -0.107 nan 4.420 nan 0.000 0.214 69 P C 1.688 179.013 177.300 0.042 0.000 1.163 69 P CA 2.017 64.963 63.100 -0.256 0.000 0.883 69 P CB -0.101 31.284 31.700 -0.525 0.000 0.788 70 A N -0.905 121.999 122.820 0.139 0.000 1.902 70 A HA -0.195 4.118 4.320 -0.012 0.000 0.217 70 A C 2.142 179.764 177.584 0.062 0.000 1.181 70 A CA 1.893 54.035 52.037 0.176 0.000 0.623 70 A CB -1.474 17.559 19.000 0.054 0.000 0.818 70 A HN 0.041 nan 8.150 nan 0.000 0.443 71 M N -0.530 119.037 119.600 -0.055 0.000 2.159 71 M HA -0.033 4.440 4.480 -0.012 0.000 0.263 71 M C 1.968 178.187 176.300 -0.135 0.000 1.063 71 M CA 1.265 56.431 55.300 -0.224 0.000 1.110 71 M CB -1.177 31.049 32.600 -0.624 0.000 1.374 71 M HN 0.385 nan 8.290 nan 0.000 0.411 72 L N -0.897 120.320 121.223 -0.011 0.000 2.418 72 L HA 0.009 4.342 4.340 -0.012 0.000 0.218 72 L C 2.369 179.228 176.870 -0.019 0.000 1.125 72 L CA 0.282 55.137 54.840 0.026 0.000 0.835 72 L CB -0.561 41.539 42.059 0.069 0.000 0.953 72 L HN 0.196 nan 8.230 nan 0.000 0.454 73 A N -2.061 120.757 122.820 -0.004 0.000 2.147 73 A HA -0.043 4.270 4.320 -0.012 0.000 0.211 73 A C 1.003 178.619 177.584 0.054 0.000 1.160 73 A CA 0.114 52.147 52.037 -0.006 0.000 0.781 73 A CB -0.288 18.753 19.000 0.068 0.000 0.842 73 A HN 0.276 nan 8.150 nan 0.000 0.475 74 H N 1.114 120.186 119.070 0.003 0.000 2.580 74 H HA 0.205 4.754 4.556 -0.012 0.000 0.322 74 H C -1.620 173.707 175.328 -0.002 0.000 1.082 74 H CA -1.502 54.552 56.048 0.009 0.000 1.383 74 H CB 1.575 31.337 29.762 0.001 0.000 1.450 74 H HN 0.100 nan 8.280 nan 0.000 0.505 75 P HA -0.108 nan 4.420 nan 0.000 0.220 75 P C -0.082 177.304 177.300 0.144 0.000 1.148 75 P CA 0.944 64.047 63.100 0.004 0.000 0.803 75 P CB 0.710 32.357 31.700 -0.089 0.000 0.782 76 N N -0.783 118.154 118.700 0.396 0.000 2.976 76 N HA 0.150 4.883 4.740 -0.012 0.000 0.220 76 N C -2.996 172.618 175.510 0.173 0.000 1.428 76 N CA -1.410 51.791 53.050 0.252 0.000 0.748 76 N CB 0.683 39.262 38.487 0.154 0.000 1.484 76 N HN -0.087 nan 8.380 nan 0.000 0.578 77 P HA 0.225 nan 4.420 nan 0.000 0.252 77 P C 0.102 177.337 177.300 -0.108 0.000 1.727 77 P CA -0.080 62.847 63.100 -0.289 0.000 1.134 77 P CB 0.448 31.982 31.700 -0.277 0.000 1.876 78 R N 1.525 121.985 120.500 -0.066 0.000 2.112 78 R HA 0.115 4.448 4.340 -0.012 0.000 0.216 78 R C 1.217 177.523 176.300 0.010 0.000 1.080 78 R CA 0.456 56.551 56.100 -0.007 0.000 0.996 78 R CB 0.295 30.602 30.300 0.010 0.000 0.902 78 R HN 0.259 nan 8.270 nan 0.000 0.449 79 R N 1.347 121.855 120.500 0.013 0.000 2.337 79 R HA 0.318 4.651 4.340 -0.012 0.000 0.319 79 R C -1.477 174.933 176.300 0.182 0.000 0.954 79 R CA -0.262 55.891 56.100 0.089 0.000 0.840 79 R CB 1.427 31.751 30.300 0.039 0.000 1.164 79 R HN -0.130 nan 8.270 nan 0.000 0.472 80 V N 5.370 125.384 119.914 0.167 0.000 2.581 80 V HA 0.476 4.589 4.120 -0.012 0.000 0.303 80 V C -0.743 175.386 176.094 0.057 0.000 1.041 80 V CA -0.974 61.388 62.300 0.105 0.000 0.907 80 V CB 1.763 33.587 31.823 0.002 0.000 0.994 80 V HN 0.582 nan 8.190 nan 0.000 0.442 81 L N 5.592 126.732 121.223 -0.138 0.000 2.356 81 L HA 0.698 5.031 4.340 -0.012 0.000 0.277 81 L C -0.862 175.867 176.870 -0.235 0.000 0.996 81 L CA 0.079 54.693 54.840 -0.377 0.000 0.822 81 L CB 1.361 42.839 42.059 -0.968 0.000 1.256 81 L HN 0.559 nan 8.230 nan 0.000 0.413 82 I N 6.169 126.615 120.570 -0.206 0.000 2.436 82 I HA 0.421 4.584 4.170 -0.012 0.000 0.289 82 I C -0.666 175.360 176.117 -0.152 0.000 1.010 82 I CA -0.473 60.741 61.300 -0.144 0.000 1.098 82 I CB 1.858 39.792 38.000 -0.109 0.000 1.266 82 I HN 0.513 nan 8.210 nan 0.000 0.434 83 I N 5.759 126.271 120.570 -0.096 0.000 2.339 83 I HA 0.557 4.720 4.170 -0.012 0.000 0.290 83 I C 0.870 176.958 176.117 -0.049 0.000 0.994 83 I CA 0.082 61.333 61.300 -0.081 0.000 1.191 83 I CB 1.272 39.262 38.000 -0.017 0.000 1.343 83 I HN 0.909 nan 8.210 nan 0.000 0.458 84 G N 4.371 113.132 108.800 -0.065 0.000 2.520 84 G HA2 -0.079 3.874 3.960 -0.012 0.000 0.248 84 G HA3 -0.079 3.874 3.960 -0.012 0.000 0.248 84 G C 0.647 175.537 174.900 -0.017 0.000 1.161 84 G CA 0.033 45.113 45.100 -0.032 0.000 0.946 84 G HN 1.541 nan 8.290 nan 0.000 0.565 85 G N -0.336 108.486 108.800 0.037 0.000 2.305 85 G HA2 0.146 4.099 3.960 -0.012 0.000 0.287 85 G HA3 0.146 4.099 3.960 -0.012 0.000 0.287 85 G C 1.977 176.883 174.900 0.011 0.000 1.036 85 G CA 1.277 46.409 45.100 0.053 0.000 0.887 85 G HN 2.382 nan 8.290 nan 0.000 0.505 86 G N 0.464 109.269 108.800 0.008 0.000 2.479 86 G HA2 -0.073 3.880 3.960 -0.012 0.000 0.220 86 G HA3 -0.073 3.880 3.960 -0.012 0.000 0.220 86 G C 1.218 176.118 174.900 -0.000 0.000 1.115 86 G CA 1.534 46.630 45.100 -0.006 0.000 0.757 86 G HN 0.867 nan 8.290 nan 0.000 0.560 87 D N -1.683 118.727 120.400 0.016 0.000 2.347 87 D HA 0.261 4.894 4.640 -0.012 0.000 0.213 87 D C 1.838 178.117 176.300 -0.035 0.000 0.985 87 D CA 0.821 54.827 54.000 0.010 0.000 0.879 87 D CB -0.252 40.577 40.800 0.048 0.000 0.919 87 D HN 0.376 nan 8.370 nan 0.000 0.526 88 G N -0.431 108.332 108.800 -0.062 0.000 2.179 88 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.260 88 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.260 88 G C 1.216 175.997 174.900 -0.199 0.000 0.977 88 G CA 0.292 45.329 45.100 -0.105 0.000 0.641 88 G HN 0.625 nan 8.290 nan 0.000 0.533 89 G N 0.525 109.101 108.800 -0.373 0.000 2.402 89 G HA2 0.233 4.186 3.960 -0.012 0.000 0.216 89 G HA3 0.233 4.186 3.960 -0.012 0.000 0.216 89 G C 1.966 176.470 174.900 -0.659 0.000 1.162 89 G CA 2.501 47.106 45.100 -0.825 0.000 0.777 89 G HN 1.542 nan 8.290 nan 0.000 0.539 90 A N 0.705 123.296 122.820 -0.381 0.000 1.873 90 A HA 0.080 4.393 4.320 -0.012 0.000 0.215 90 A C 2.360 179.879 177.584 -0.108 0.000 1.186 90 A CA 1.331 53.304 52.037 -0.107 0.000 0.616 90 A CB -0.429 18.588 19.000 0.027 0.000 0.823 90 A HN 0.398 nan 8.150 nan 0.000 0.442 91 I N -0.893 119.611 120.570 -0.110 0.000 2.394 91 I HA -0.227 3.936 4.170 -0.012 0.000 0.251 91 I C 2.582 178.655 176.117 -0.073 0.000 1.136 91 I CA 1.498 62.742 61.300 -0.093 0.000 1.425 91 I CB -0.196 37.731 38.000 -0.121 0.000 1.079 91 I HN 0.406 nan 8.210 nan 0.000 0.425 92 R N 0.642 121.089 120.500 -0.089 0.000 2.083 92 R HA -0.206 4.127 4.340 -0.012 0.000 0.237 92 R C 2.078 178.377 176.300 -0.002 0.000 1.137 92 R CA 1.727 57.798 56.100 -0.048 0.000 0.951 92 R CB -0.174 30.083 30.300 -0.071 0.000 0.851 92 R HN 0.360 nan 8.270 nan 0.000 0.434 93 E N 0.212 120.405 120.200 -0.013 0.000 2.072 93 E HA -0.122 4.221 4.350 -0.012 0.000 0.191 93 E C 2.134 178.830 176.600 0.160 0.000 0.985 93 E CA 1.080 57.523 56.400 0.071 0.000 0.801 93 E CB -0.326 29.315 29.700 -0.097 0.000 0.750 93 E HN 0.200 nan 8.360 nan 0.000 0.452 94 V N 1.649 121.612 119.914 0.082 0.000 2.332 94 V HA -0.231 3.882 4.120 -0.012 0.000 0.248 94 V C 2.454 178.671 176.094 0.204 0.000 1.055 94 V CA 1.360 63.758 62.300 0.163 0.000 1.038 94 V CB -0.510 31.333 31.823 0.034 0.000 0.651 94 V HN 0.226 nan 8.190 nan 0.000 0.450 95 L N -0.484 120.800 121.223 0.102 0.000 2.549 95 L HA -0.124 4.209 4.340 -0.012 0.000 0.229 95 L C 2.286 179.202 176.870 0.076 0.000 1.158 95 L CA 1.065 55.960 54.840 0.091 0.000 0.842 95 L CB -0.516 41.585 42.059 0.069 0.000 0.952 95 L HN 0.346 nan 8.230 nan 0.000 0.452 96 K N -1.196 119.235 120.400 0.051 0.000 2.366 96 K HA -0.002 4.311 4.320 -0.012 0.000 0.198 96 K C 0.230 176.734 176.600 -0.159 0.000 1.044 96 K CA 0.330 56.573 56.287 -0.072 0.000 0.973 96 K CB 0.057 32.477 32.500 -0.133 0.000 0.767 96 K HN 0.356 nan 8.250 nan 0.000 0.475 97 H N 1.708 120.812 119.070 0.056 0.000 2.782 97 H HA 0.001 4.549 4.556 -0.013 0.000 0.285 97 H C 0.893 176.241 175.328 0.033 0.000 1.093 97 H CA 0.092 56.166 56.048 0.042 0.000 1.410 97 H CB 1.046 30.841 29.762 0.055 0.000 1.439 97 H HN 0.331 nan 8.280 nan 0.000 0.469 98 E N 2.478 122.740 120.200 0.104 0.000 2.130 98 E HA -0.251 4.092 4.350 -0.012 0.000 0.196 98 E C 0.645 177.292 176.600 0.079 0.000 0.998 98 E CA 1.464 57.907 56.400 0.071 0.000 0.806 98 E CB 0.037 29.764 29.700 0.044 0.000 0.738 98 E HN 0.493 nan 8.360 nan 0.000 0.459 99 E N 1.182 121.439 120.200 0.095 0.000 2.209 99 E HA -0.060 4.283 4.350 -0.012 0.000 0.196 99 E C 0.381 177.017 176.600 0.060 0.000 0.993 99 E CA 0.726 57.168 56.400 0.070 0.000 0.819 99 E CB -0.173 29.567 29.700 0.068 0.000 0.745 99 E HN 0.110 nan 8.360 nan 0.000 0.477 100 V N 1.968 121.928 119.914 0.078 0.000 2.540 100 V HA -0.086 4.027 4.120 -0.012 0.000 0.297 100 V C 1.113 177.244 176.094 0.061 0.000 1.024 100 V CA 0.791 63.130 62.300 0.065 0.000 1.105 100 V CB 0.777 32.652 31.823 0.086 0.000 0.938 100 V HN 0.182 nan 8.190 nan 0.000 0.482 101 E N 2.587 122.818 120.200 0.052 0.000 2.332 101 E HA 0.178 4.521 4.350 -0.012 0.000 0.202 101 E C 0.559 177.197 176.600 0.064 0.000 0.877 101 E CA 0.086 56.517 56.400 0.052 0.000 0.979 101 E CB 0.921 30.644 29.700 0.039 0.000 0.969 101 E HN 0.806 nan 8.360 nan 0.000 0.495 102 E N 0.684 120.924 120.200 0.067 0.000 2.308 102 E HA 0.362 4.705 4.350 -0.012 0.000 0.275 102 E C -1.771 174.881 176.600 0.086 0.000 0.890 102 E CA -0.528 55.920 56.400 0.081 0.000 0.754 102 E CB 2.283 32.035 29.700 0.086 0.000 1.207 102 E HN -0.170 nan 8.360 nan 0.000 0.426 103 V N 5.757 125.709 119.914 0.062 0.000 2.482 103 V HA 0.409 4.522 4.120 -0.012 0.000 0.295 103 V C -0.221 175.877 176.094 0.008 0.000 1.026 103 V CA -0.600 61.717 62.300 0.029 0.000 0.856 103 V CB 1.353 33.161 31.823 -0.025 0.000 1.001 103 V HN 0.652 nan 8.190 nan 0.000 0.424 104 I N 5.282 125.864 120.570 0.020 0.000 2.336 104 I HA 0.491 4.654 4.170 -0.012 0.000 0.292 104 I C -0.105 175.913 176.117 -0.166 0.000 0.991 104 I CA -0.223 61.053 61.300 -0.040 0.000 1.227 104 I CB 1.564 39.593 38.000 0.049 0.000 1.366 104 I HN 0.543 nan 8.210 nan 0.000 0.466 105 M N 7.368 126.861 119.600 -0.178 0.000 2.125 105 M HA 0.449 4.922 4.480 -0.012 0.000 0.321 105 M C -1.593 174.562 176.300 -0.241 0.000 0.983 105 M CA -0.644 54.540 55.300 -0.194 0.000 0.934 105 M CB 1.440 33.957 32.600 -0.138 0.000 1.542 105 M HN 0.281 nan 8.290 nan 0.000 0.424 106 V N 4.161 123.896 119.914 -0.298 0.000 2.311 106 V HA 0.378 4.491 4.120 -0.012 0.000 0.275 106 V C -0.546 175.438 176.094 -0.183 0.000 1.022 106 V CA -0.547 61.571 62.300 -0.305 0.000 0.830 106 V CB 1.093 32.632 31.823 -0.473 0.000 1.012 106 V HN 0.777 nan 8.190 nan 0.000 0.452 107 E N 3.623 123.738 120.200 -0.140 0.000 2.158 107 E HA 0.413 4.756 4.350 -0.012 0.000 0.271 107 E C 0.329 176.850 176.600 -0.132 0.000 0.911 107 E CA -0.439 55.891 56.400 -0.116 0.000 0.767 107 E CB 1.774 31.424 29.700 -0.083 0.000 1.120 107 E HN 0.538 nan 8.360 nan 0.000 0.405 108 I N 2.418 122.872 120.570 -0.193 0.000 2.716 108 I HA 0.054 4.217 4.170 -0.012 0.000 0.259 108 I C -0.043 175.832 176.117 -0.403 0.000 1.172 108 I CA 0.642 61.751 61.300 -0.319 0.000 1.478 108 I CB 0.532 38.250 38.000 -0.470 0.000 1.104 108 I HN 0.426 nan 8.210 nan 0.000 0.439 109 D N 1.073 121.321 120.400 -0.253 0.000 2.464 109 D HA 0.072 4.705 4.640 -0.012 0.000 0.243 109 D C 0.738 177.047 176.300 0.016 0.000 1.104 109 D CA -0.190 53.772 54.000 -0.063 0.000 0.883 109 D CB 1.433 42.224 40.800 -0.015 0.000 1.050 109 D HN 0.039 nan 8.370 nan 0.000 0.524 110 K N 2.651 123.084 120.400 0.055 0.000 2.209 110 K HA -0.108 4.205 4.320 -0.012 0.000 0.204 110 K C 1.555 178.183 176.600 0.047 0.000 1.048 110 K CA 0.781 57.092 56.287 0.040 0.000 0.940 110 K CB 0.355 32.883 32.500 0.048 0.000 0.729 110 K HN 0.090 nan 8.250 nan 0.000 0.451 111 K N 0.450 120.891 120.400 0.068 0.000 2.103 111 K HA -0.109 4.204 4.320 -0.012 0.000 0.207 111 K C 1.971 178.600 176.600 0.049 0.000 1.048 111 K CA 0.989 57.312 56.287 0.060 0.000 0.930 111 K CB -0.347 32.193 32.500 0.065 0.000 0.716 111 K HN 0.056 nan 8.250 nan 0.000 0.444 112 V N 1.742 121.680 119.914 0.041 0.000 2.343 112 V HA -0.241 3.872 4.120 -0.012 0.000 0.247 112 V C 2.337 178.449 176.094 0.029 0.000 1.051 112 V CA 1.549 63.867 62.300 0.029 0.000 1.036 112 V CB -0.384 31.448 31.823 0.015 0.000 0.654 112 V HN 0.206 nan 8.190 nan 0.000 0.451 113 I N -0.105 120.478 120.570 0.021 0.000 2.179 113 I HA -0.233 3.930 4.170 -0.012 0.000 0.242 113 I C 2.574 178.708 176.117 0.029 0.000 1.088 113 I CA 1.711 63.020 61.300 0.015 0.000 1.357 113 I CB -0.535 37.467 38.000 0.003 0.000 1.051 113 I HN 0.385 nan 8.210 nan 0.000 0.409 114 E N 1.109 121.332 120.200 0.039 0.000 2.058 114 E HA -0.218 4.125 4.350 -0.012 0.000 0.194 114 E C 2.301 178.953 176.600 0.087 0.000 0.997 114 E CA 1.390 57.820 56.400 0.049 0.000 0.801 114 E CB -0.159 29.573 29.700 0.053 0.000 0.746 114 E HN 0.493 nan 8.360 nan 0.000 0.450 115 I N 1.033 121.671 120.570 0.114 0.000 2.226 115 I HA -0.250 3.913 4.170 -0.012 0.000 0.245 115 I C 2.407 178.646 176.117 0.202 0.000 1.100 115 I CA 0.815 62.238 61.300 0.205 0.000 1.374 115 I CB -0.160 37.898 38.000 0.097 0.000 1.057 115 I HN 0.011 nan 8.210 nan 0.000 0.413 116 S N 0.765 116.524 115.700 0.099 0.000 2.356 116 S HA -0.146 4.317 4.470 -0.012 0.000 0.223 116 S C 2.267 176.896 174.600 0.047 0.000 1.032 116 S CA 1.317 59.558 58.200 0.069 0.000 1.005 116 S CB -0.353 62.867 63.200 0.034 0.000 0.867 116 S HN 0.539 nan 8.310 nan 0.000 0.449 117 A N 1.361 124.197 122.820 0.026 0.000 1.933 117 A HA -0.133 4.180 4.320 -0.012 0.000 0.218 117 A C 2.040 179.597 177.584 -0.046 0.000 1.175 117 A CA 1.768 53.801 52.037 -0.007 0.000 0.628 117 A CB -0.380 18.615 19.000 -0.008 0.000 0.814 117 A HN 0.461 nan 8.150 nan 0.000 0.444 118 K N -2.328 118.030 120.400 -0.070 0.000 2.128 118 K HA -0.012 4.301 4.320 -0.012 0.000 0.202 118 K C 1.246 177.594 176.600 -0.420 0.000 1.050 118 K CA 1.112 57.229 56.287 -0.283 0.000 0.966 118 K CB -0.038 32.207 32.500 -0.424 0.000 0.759 118 K HN 0.560 nan 8.250 nan 0.000 0.454 119 Y N -0.688 119.601 120.300 -0.017 0.000 2.444 119 Y HA 0.158 4.701 4.550 -0.012 0.000 0.252 119 Y C 1.657 177.545 175.900 -0.021 0.000 1.091 119 Y CA -0.407 57.680 58.100 -0.022 0.000 1.276 119 Y CB 0.544 38.986 38.460 -0.031 0.000 1.170 119 Y HN -0.030 nan 8.280 nan 0.000 0.517 120 I N -0.872 119.766 120.570 0.114 0.000 2.681 120 I HA 0.201 4.364 4.170 -0.012 0.000 0.247 120 I C 1.678 177.812 176.117 0.029 0.000 1.091 120 I CA 1.361 62.697 61.300 0.060 0.000 1.442 120 I CB -1.231 36.797 38.000 0.046 0.000 1.219 120 I HN 0.215 nan 8.210 nan 0.000 0.451 121 G N 2.740 111.548 108.800 0.014 0.000 2.338 121 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.296 121 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.296 121 G C 0.873 175.773 174.900 0.001 0.000 1.040 121 G CA 0.748 45.847 45.100 -0.002 0.000 1.004 121 G HN 0.637 nan 8.290 nan 0.000 0.509 122 I N -2.781 117.789 120.570 -0.000 0.000 3.728 122 I HA 0.188 4.351 4.170 -0.012 0.000 0.307 122 I C 1.656 177.759 176.117 -0.023 0.000 1.276 122 I CA 0.712 62.010 61.300 -0.004 0.000 1.285 122 I CB 0.061 38.063 38.000 0.003 0.000 1.038 122 I HN 0.164 nan 8.210 nan 0.000 0.445 123 D N 1.709 122.093 120.400 -0.027 0.000 2.355 123 D HA -0.014 4.619 4.640 -0.012 0.000 0.218 123 D C 1.497 177.789 176.300 -0.013 0.000 1.004 123 D CA 0.655 54.634 54.000 -0.035 0.000 0.880 123 D CB -0.063 40.716 40.800 -0.036 0.000 0.911 123 D HN 0.454 nan 8.370 nan 0.000 0.528 124 G N 0.799 109.596 108.800 -0.005 0.000 2.338 124 G HA2 -0.129 3.824 3.960 -0.012 0.000 0.296 124 G HA3 -0.129 3.824 3.960 -0.012 0.000 0.296 124 G C 1.159 176.067 174.900 0.012 0.000 1.040 124 G CA 0.529 45.631 45.100 0.004 0.000 1.004 124 G HN 1.130 nan 8.290 nan 0.000 0.509 125 G N -1.280 107.525 108.800 0.008 0.000 2.212 125 G HA2 -0.374 3.579 3.960 -0.012 0.000 0.266 125 G HA3 -0.374 3.579 3.960 -0.012 0.000 0.266 125 G C 1.407 176.332 174.900 0.042 0.000 0.978 125 G CA 0.867 45.977 45.100 0.017 0.000 0.632 125 G HN 1.158 nan 8.290 nan 0.000 0.537 126 I N 0.446 121.044 120.570 0.046 0.000 2.226 126 I HA -0.139 4.024 4.170 -0.012 0.000 0.245 126 I C 2.846 178.981 176.117 0.029 0.000 1.100 126 I CA 1.501 62.843 61.300 0.070 0.000 1.374 126 I CB -0.326 37.676 38.000 0.003 0.000 1.057 126 I HN 0.284 nan 8.210 nan 0.000 0.413 127 L N 0.043 121.266 121.223 -0.001 0.000 2.046 127 L HA -0.188 4.145 4.340 -0.012 0.000 0.208 127 L C 2.674 179.548 176.870 0.007 0.000 1.077 127 L CA 1.136 55.971 54.840 -0.010 0.000 0.747 127 L CB -0.651 41.399 42.059 -0.014 0.000 0.896 127 L HN 0.239 nan 8.230 nan 0.000 0.432 128 E N 0.729 120.938 120.200 0.014 0.000 2.051 128 E HA -0.208 4.135 4.350 -0.012 0.000 0.192 128 E C 2.156 178.775 176.600 0.030 0.000 0.991 128 E CA 1.251 57.660 56.400 0.015 0.000 0.799 128 E CB -0.115 29.590 29.700 0.007 0.000 0.748 128 E HN 0.477 nan 8.360 nan 0.000 0.449 129 K N 0.056 120.489 120.400 0.056 0.000 2.063 129 K HA -0.074 4.239 4.320 -0.012 0.000 0.208 129 K C 2.222 178.873 176.600 0.085 0.000 1.048 129 K CA 1.174 57.510 56.287 0.081 0.000 0.928 129 K CB -0.123 32.461 32.500 0.141 0.000 0.713 129 K HN 0.090 nan 8.250 nan 0.000 0.442 130 M N 0.719 120.359 119.600 0.067 0.000 2.117 130 M HA -0.145 4.328 4.480 -0.012 0.000 0.262 130 M C 2.227 178.540 176.300 0.021 0.000 1.065 130 M CA 1.551 56.868 55.300 0.029 0.000 1.114 130 M CB -0.803 31.782 32.600 -0.025 0.000 1.361 130 M HN 0.170 nan 8.290 nan 0.000 0.408 131 L N 0.030 121.263 121.223 0.017 0.000 2.191 131 L HA -0.153 4.180 4.340 -0.012 0.000 0.212 131 L C 1.914 178.796 176.870 0.020 0.000 1.103 131 L CA 1.213 56.062 54.840 0.015 0.000 0.769 131 L CB -0.516 41.550 42.059 0.012 0.000 0.908 131 L HN 0.385 nan 8.230 nan 0.000 0.438 132 S N -3.339 112.376 115.700 0.025 0.000 2.602 132 S HA 0.139 4.602 4.470 -0.012 0.000 0.240 132 S C 0.191 174.809 174.600 0.030 0.000 0.992 132 S CA -0.405 57.810 58.200 0.024 0.000 0.971 132 S CB 0.072 63.284 63.200 0.019 0.000 0.855 132 S HN 0.332 nan 8.310 nan 0.000 0.481 133 D N 1.154 121.576 120.400 0.038 0.000 2.811 133 D HA -0.146 4.487 4.640 -0.012 0.000 0.231 133 D C 0.352 176.682 176.300 0.050 0.000 1.157 133 D CA 0.962 54.989 54.000 0.046 0.000 0.716 133 D CB -1.136 39.687 40.800 0.037 0.000 1.077 133 D HN 0.499 nan 8.370 nan 0.000 0.428 134 K N -0.454 119.980 120.400 0.056 0.000 2.399 134 K HA 0.061 4.374 4.320 -0.012 0.000 0.204 134 K C 0.150 176.775 176.600 0.040 0.000 1.023 134 K CA -0.348 55.962 56.287 0.038 0.000 1.127 134 K CB 0.534 33.045 32.500 0.019 0.000 0.856 134 K HN 0.338 nan 8.250 nan 0.000 0.514 135 H N 0.933 120.006 119.070 0.006 0.000 2.527 135 H HA 0.117 4.666 4.556 -0.012 0.000 0.321 135 H C 0.281 175.614 175.328 0.010 0.000 1.087 135 H CA 0.476 56.527 56.048 0.005 0.000 1.337 135 H CB 1.175 30.939 29.762 0.003 0.000 1.440 135 H HN 0.149 nan 8.280 nan 0.000 0.490 136 E N 3.098 123.188 120.200 -0.184 0.000 2.077 136 E HA -0.135 4.208 4.350 -0.012 0.000 0.193 136 E C 1.120 177.806 176.600 0.143 0.000 0.989 136 E CA 1.140 57.527 56.400 -0.022 0.000 0.800 136 E CB 0.458 30.091 29.700 -0.110 0.000 0.746 136 E HN 0.586 nan 8.360 nan 0.000 0.452 137 K N -0.321 120.291 120.400 0.353 0.000 2.365 137 K HA 0.129 4.442 4.320 -0.012 0.000 0.195 137 K C 0.799 177.503 176.600 0.174 0.000 1.079 137 K CA 0.217 56.651 56.287 0.245 0.000 0.979 137 K CB 1.067 33.694 32.500 0.211 0.000 0.929 137 K HN -0.039 nan 8.250 nan 0.000 0.523 138 G N 1.843 110.734 108.800 0.151 0.000 2.377 138 G HA2 0.271 4.224 3.960 -0.012 0.000 0.299 138 G HA3 0.271 4.224 3.960 -0.012 0.000 0.299 138 G C -1.183 173.709 174.900 -0.012 0.000 1.150 138 G CA -0.224 44.794 45.100 -0.137 0.000 0.847 138 G HN -0.031 nan 8.290 nan 0.000 0.501 139 K N 2.181 122.569 120.400 -0.020 0.000 2.579 139 K HA 0.426 4.739 4.320 -0.012 0.000 0.250 139 K C -1.161 175.421 176.600 -0.031 0.000 0.952 139 K CA -0.837 55.455 56.287 0.009 0.000 0.857 139 K CB 1.407 33.935 32.500 0.048 0.000 1.123 139 K HN 0.344 nan 8.250 nan 0.000 0.433 140 L N 6.202 127.408 121.223 -0.028 0.000 2.305 140 L HA 0.499 4.832 4.340 -0.012 0.000 0.281 140 L C -1.227 175.619 176.870 -0.041 0.000 1.085 140 L CA 0.059 54.869 54.840 -0.050 0.000 0.813 140 L CB 0.686 42.723 42.059 -0.037 0.000 1.157 140 L HN 0.659 nan 8.230 nan 0.000 0.436 141 I N 6.283 126.804 120.570 -0.082 0.000 2.447 141 I HA 0.307 4.470 4.170 -0.012 0.000 0.287 141 I C -0.807 175.268 176.117 -0.071 0.000 1.023 141 I CA -0.659 60.602 61.300 -0.065 0.000 1.083 141 I CB 1.865 39.797 38.000 -0.112 0.000 1.245 141 I HN 0.397 nan 8.210 nan 0.000 0.434 142 I N 5.655 126.212 120.570 -0.022 0.000 2.291 142 I HA 0.608 4.771 4.170 -0.012 0.000 0.292 142 I C 0.675 176.792 176.117 -0.000 0.000 1.064 142 I CA 0.177 61.466 61.300 -0.018 0.000 1.269 142 I CB 0.048 38.055 38.000 0.012 0.000 1.418 142 I HN 0.783 nan 8.210 nan 0.000 0.485 143 G N 5.593 114.374 108.800 -0.031 0.000 2.342 143 G HA2 0.092 4.045 3.960 -0.012 0.000 0.297 143 G HA3 0.092 4.045 3.960 -0.012 0.000 0.297 143 G C -1.706 173.173 174.900 -0.036 0.000 1.313 143 G CA -0.665 44.435 45.100 0.001 0.000 0.830 143 G HN 0.366 nan 8.290 nan 0.000 0.506 144 D N -0.093 120.311 120.400 0.006 0.000 2.351 144 D HA 0.397 5.030 4.640 -0.012 0.000 0.251 144 D C 1.595 177.929 176.300 0.057 0.000 1.137 144 D CA 0.599 54.595 54.000 -0.006 0.000 0.879 144 D CB 1.501 42.313 40.800 0.020 0.000 1.181 144 D HN 0.518 nan 8.370 nan 0.000 0.448 145 G N 2.581 111.391 108.800 0.017 0.000 2.443 145 G HA2 -0.140 3.813 3.960 -0.012 0.000 0.219 145 G HA3 -0.140 3.813 3.960 -0.012 0.000 0.219 145 G C 1.600 176.651 174.900 0.252 0.000 1.131 145 G CA 0.366 45.527 45.100 0.102 0.000 0.775 145 G HN 0.474 nan 8.290 nan 0.000 0.547 146 V N 0.957 120.955 119.914 0.141 0.000 2.307 146 V HA -0.118 3.995 4.120 -0.012 0.000 0.245 146 V C 2.805 179.044 176.094 0.243 0.000 1.045 146 V CA 1.742 64.186 62.300 0.240 0.000 1.024 146 V CB -0.255 31.613 31.823 0.074 0.000 0.651 146 V HN 0.211 nan 8.190 nan 0.000 0.449 147 K N -0.344 120.160 120.400 0.173 0.000 2.025 147 K HA -0.139 4.174 4.320 -0.012 0.000 0.207 147 K C 2.086 178.788 176.600 0.169 0.000 1.049 147 K CA 1.544 57.917 56.287 0.144 0.000 0.933 147 K CB -0.820 31.752 32.500 0.119 0.000 0.714 147 K HN 0.452 nan 8.250 nan 0.000 0.438 148 F N 1.992 121.991 119.950 0.082 0.000 2.065 148 F HA -0.249 4.271 4.527 -0.012 0.000 0.298 148 F C 2.226 178.088 175.800 0.103 0.000 1.112 148 F CA 1.244 59.294 58.000 0.083 0.000 1.212 148 F CB -0.391 38.650 39.000 0.067 0.000 0.975 148 F HN -0.088 nan 8.300 nan 0.000 0.476 149 I N 0.760 121.506 120.570 0.294 0.000 2.567 149 I HA -0.242 3.921 4.170 -0.012 0.000 0.257 149 I C 2.029 178.161 176.117 0.025 0.000 1.184 149 I CA 1.501 62.897 61.300 0.160 0.000 1.451 149 I CB -0.654 37.460 38.000 0.190 0.000 1.089 149 I HN 0.261 nan 8.210 nan 0.000 0.441 150 E N -0.166 120.057 120.200 0.038 0.000 2.427 150 E HA -0.102 4.241 4.350 -0.012 0.000 0.196 150 E C 0.845 177.420 176.600 -0.042 0.000 1.028 150 E CA 0.533 56.936 56.400 0.006 0.000 0.864 150 E CB 0.162 29.885 29.700 0.039 0.000 0.813 150 E HN 0.563 nan 8.360 nan 0.000 0.514 151 E N -0.193 119.943 120.200 -0.106 0.000 2.810 151 E HA 0.194 4.537 4.350 -0.012 0.000 0.214 151 E C -0.758 175.704 176.600 -0.230 0.000 0.980 151 E CA -0.147 56.169 56.400 -0.141 0.000 1.159 151 E CB 0.731 30.359 29.700 -0.121 0.000 1.047 151 E HN -0.011 nan 8.360 nan 0.000 0.484 152 N N -0.067 118.487 118.700 -0.243 0.000 2.331 152 N HA 0.422 5.155 4.740 -0.012 0.000 0.280 152 N C -1.200 174.318 175.510 0.013 0.000 1.155 152 N CA -0.329 52.593 53.050 -0.214 0.000 0.822 152 N CB 2.352 40.498 38.487 -0.568 0.000 1.619 152 N HN -0.139 nan 8.380 nan 0.000 0.476 153 S N -1.273 114.407 115.700 -0.033 0.000 2.705 153 S HA 0.811 5.274 4.470 -0.012 0.000 0.280 153 S C 0.042 174.411 174.600 -0.386 0.000 1.174 153 S CA -0.020 58.151 58.200 -0.047 0.000 0.823 153 S CB 2.009 65.171 63.200 -0.063 0.000 1.162 153 S HN 0.877 nan 8.310 nan 0.000 0.487 154 G N 0.685 109.288 108.800 -0.330 0.000 2.356 154 G HA2 -0.133 3.820 3.960 -0.012 0.000 0.233 154 G HA3 -0.133 3.820 3.960 -0.012 0.000 0.233 154 G C -0.786 173.730 174.900 -0.641 0.000 1.105 154 G CA -0.541 44.295 45.100 -0.439 0.000 0.861 154 G HN 0.335 nan 8.290 nan 0.000 0.493 155 F N 0.263 120.228 119.950 0.025 0.000 2.507 155 F HA 0.475 4.995 4.527 -0.012 0.000 0.325 155 F C 0.992 176.799 175.800 0.012 0.000 1.116 155 F CA -1.265 56.751 58.000 0.027 0.000 0.930 155 F CB 1.557 40.594 39.000 0.062 0.000 1.146 155 F HN -0.012 nan 8.300 nan 0.000 0.447 156 D N 1.358 121.828 120.400 0.115 0.000 2.149 156 D HA 0.013 4.646 4.640 -0.012 0.000 0.201 156 D C 0.162 176.426 176.300 -0.060 0.000 0.972 156 D CA 1.422 55.399 54.000 -0.038 0.000 0.835 156 D CB 0.515 41.099 40.800 -0.361 0.000 0.966 156 D HN 0.095 nan 8.370 nan 0.000 0.476 157 V N 1.352 121.262 119.914 -0.008 0.000 2.686 157 V HA 0.357 4.470 4.120 -0.012 0.000 0.306 157 V C -0.406 175.704 176.094 0.027 0.000 1.065 157 V CA -0.702 61.597 62.300 -0.002 0.000 0.894 157 V CB 2.856 34.619 31.823 -0.099 0.000 1.004 157 V HN -0.105 nan 8.190 nan 0.000 0.424 158 I N 5.412 125.998 120.570 0.028 0.000 2.389 158 I HA 0.534 4.697 4.170 -0.012 0.000 0.288 158 I C -0.862 175.153 176.117 -0.170 0.000 0.999 158 I CA -0.402 60.880 61.300 -0.030 0.000 1.129 158 I CB 1.876 39.969 38.000 0.154 0.000 1.288 158 I HN 0.436 nan 8.210 nan 0.000 0.444 159 I N 6.931 127.401 120.570 -0.166 0.000 2.382 159 I HA 0.307 4.470 4.170 -0.012 0.000 0.286 159 I C -0.493 175.542 176.117 -0.138 0.000 1.002 159 I CA -0.800 60.392 61.300 -0.180 0.000 1.135 159 I CB 1.889 39.819 38.000 -0.117 0.000 1.288 159 I HN 0.179 nan 8.210 nan 0.000 0.448 160 V N 4.967 124.779 119.914 -0.170 0.000 2.318 160 V HA 0.192 4.305 4.120 -0.012 0.000 0.271 160 V C -0.287 175.837 176.094 0.050 0.000 1.030 160 V CA -0.220 62.047 62.300 -0.054 0.000 0.844 160 V CB 1.227 33.016 31.823 -0.057 0.000 1.015 160 V HN 0.670 nan 8.190 nan 0.000 0.460 161 D N 3.714 124.167 120.400 0.088 0.000 2.634 161 D HA 0.320 4.953 4.640 -0.012 0.000 0.318 161 D C 0.453 176.851 176.300 0.164 0.000 1.226 161 D CA -0.084 54.035 54.000 0.198 0.000 0.899 161 D CB 0.679 41.609 40.800 0.217 0.000 1.025 161 D HN 0.590 nan 8.370 nan 0.000 0.501 162 S N -0.047 115.752 115.700 0.166 0.000 2.748 162 S HA 0.704 5.167 4.470 -0.012 0.000 0.299 162 S C 0.668 175.351 174.600 0.137 0.000 1.119 162 S CA -0.538 57.735 58.200 0.122 0.000 0.997 162 S CB 0.680 63.942 63.200 0.104 0.000 1.223 162 S HN 0.280 nan 8.310 nan 0.000 0.541 163 T N -0.768 113.839 114.554 0.090 0.000 2.771 163 T HA 0.347 4.691 4.350 -0.012 0.000 0.290 163 T C -0.324 174.428 174.700 0.086 0.000 1.005 163 T CA -0.640 61.495 62.100 0.057 0.000 0.944 163 T CB -0.407 68.473 68.868 0.021 0.000 1.147 163 T HN 0.575 nan 8.240 nan 0.000 0.534 164 D N 2.339 122.761 120.400 0.036 0.000 2.400 164 D HA 0.153 4.786 4.640 -0.012 0.000 0.238 164 D C -1.799 174.415 176.300 -0.144 0.000 1.157 164 D CA -1.369 52.606 54.000 -0.042 0.000 0.889 164 D CB 0.333 41.093 40.800 -0.066 0.000 1.199 164 D HN 0.401 nan 8.370 nan 0.000 0.436 165 P HA -0.028 nan 4.420 nan 0.000 0.231 165 P C 0.636 177.811 177.300 -0.208 0.000 1.756 165 P CA 0.184 63.074 63.100 -0.350 0.000 0.990 165 P CB -0.034 31.174 31.700 -0.820 0.000 1.973 166 V N -0.565 119.274 119.914 -0.126 0.000 3.054 166 V HA 0.366 4.479 4.120 -0.012 0.000 0.227 166 V C 1.604 177.673 176.094 -0.042 0.000 1.252 166 V CA 1.017 63.261 62.300 -0.093 0.000 1.279 166 V CB -0.987 30.777 31.823 -0.097 0.000 1.118 166 V HN 0.241 nan 8.190 nan 0.000 0.504 167 G N 1.895 110.681 108.800 -0.022 0.000 3.107 167 G HA2 0.198 4.151 3.960 -0.012 0.000 0.155 167 G HA3 0.198 4.151 3.960 -0.012 0.000 0.155 167 G C -0.567 174.341 174.900 0.013 0.000 1.875 167 G CA 0.791 45.896 45.100 0.008 0.000 1.004 167 G HN 0.498 nan 8.290 nan 0.000 0.480 168 P HA 0.110 nan 4.420 nan 0.000 0.237 168 P C 1.080 178.364 177.300 -0.027 0.000 1.178 168 P CA 1.285 64.388 63.100 0.004 0.000 0.766 168 P CB 0.278 31.968 31.700 -0.016 0.000 0.876 169 A N 0.244 123.059 122.820 -0.009 0.000 2.178 169 A HA -0.032 4.281 4.320 -0.012 0.000 0.211 169 A C 2.272 179.899 177.584 0.071 0.000 1.157 169 A CA 0.432 52.481 52.037 0.021 0.000 0.780 169 A CB -0.883 18.158 19.000 0.069 0.000 0.828 169 A HN 0.174 nan 8.150 nan 0.000 0.476 170 E N -0.240 119.974 120.200 0.023 0.000 2.114 170 E HA -0.244 4.099 4.350 -0.012 0.000 0.199 170 E C 1.494 178.130 176.600 0.059 0.000 1.008 170 E CA 1.665 58.081 56.400 0.026 0.000 0.810 170 E CB -0.158 29.535 29.700 -0.012 0.000 0.739 170 E HN 0.429 nan 8.360 nan 0.000 0.456 171 M N 0.312 119.902 119.600 -0.017 0.000 2.557 171 M HA -0.007 4.466 4.480 -0.012 0.000 0.259 171 M C 1.883 178.014 176.300 -0.281 0.000 1.086 171 M CA 0.721 55.976 55.300 -0.075 0.000 1.096 171 M CB -0.387 32.175 32.600 -0.063 0.000 1.424 171 M HN 0.231 nan 8.290 nan 0.000 0.488 172 L N -1.543 119.468 121.223 -0.353 0.000 2.633 172 L HA -0.105 4.228 4.340 -0.012 0.000 0.235 172 L C 0.623 177.035 176.870 -0.763 0.000 1.163 172 L CA 0.557 54.859 54.840 -0.897 0.000 0.859 172 L CB -0.390 41.342 42.059 -0.545 0.000 0.973 172 L HN 0.140 nan 8.230 nan 0.000 0.451 173 F N -1.435 118.346 119.950 -0.280 0.000 2.764 173 F HA 0.141 4.661 4.527 -0.012 0.000 0.310 173 F C 1.240 176.983 175.800 -0.095 0.000 1.124 173 F CA -0.673 57.269 58.000 -0.097 0.000 1.252 173 F CB 0.227 39.264 39.000 0.062 0.000 1.010 173 F HN -0.097 nan 8.300 nan 0.000 0.518 174 S N -1.301 114.352 115.700 -0.079 0.000 2.646 174 S HA 0.270 4.733 4.470 -0.012 0.000 0.276 174 S C 1.199 175.805 174.600 0.011 0.000 1.222 174 S CA -0.492 57.720 58.200 0.020 0.000 1.014 174 S CB 1.952 65.169 63.200 0.027 0.000 0.991 174 S HN 0.204 nan 8.310 nan 0.000 0.533 175 E N 1.029 121.304 120.200 0.125 0.000 2.058 175 E HA -0.230 4.113 4.350 -0.012 0.000 0.194 175 E C 1.834 178.486 176.600 0.088 0.000 0.997 175 E CA 2.071 58.569 56.400 0.163 0.000 0.801 175 E CB -0.336 29.425 29.700 0.102 0.000 0.746 175 E HN 0.874 nan 8.360 nan 0.000 0.450 176 E N -1.199 119.032 120.200 0.051 0.000 2.110 176 E HA -0.200 4.143 4.350 -0.012 0.000 0.193 176 E C 1.883 178.492 176.600 0.014 0.000 0.988 176 E CA 1.046 57.462 56.400 0.027 0.000 0.804 176 E CB -0.331 29.390 29.700 0.036 0.000 0.745 176 E HN 0.383 nan 8.360 nan 0.000 0.458 177 F N 0.399 120.267 119.950 -0.136 0.000 2.095 177 F HA -0.246 4.273 4.527 -0.012 0.000 0.298 177 F C 1.645 177.337 175.800 -0.179 0.000 1.104 177 F CA 1.539 59.427 58.000 -0.186 0.000 1.232 177 F CB -0.477 38.338 39.000 -0.308 0.000 0.987 177 F HN 0.082 nan 8.300 nan 0.000 0.475 178 Y N 0.881 121.103 120.300 -0.130 0.000 2.274 178 Y HA -0.173 4.370 4.550 -0.011 0.000 0.290 178 Y C 2.376 178.024 175.900 -0.419 0.000 1.145 178 Y CA 1.437 59.356 58.100 -0.301 0.000 1.203 178 Y CB -0.989 37.414 38.460 -0.095 0.000 0.984 178 Y HN 0.082 nan 8.280 nan 0.000 0.533 179 K N -0.146 120.166 120.400 -0.147 0.000 2.026 179 K HA -0.163 4.150 4.320 -0.012 0.000 0.208 179 K C 1.795 178.303 176.600 -0.154 0.000 1.048 179 K CA 1.448 57.634 56.287 -0.168 0.000 0.929 179 K CB -0.220 32.219 32.500 -0.102 0.000 0.713 179 K HN 0.262 nan 8.250 nan 0.000 0.439 180 N N 0.910 119.502 118.700 -0.181 0.000 2.166 180 N HA -0.128 4.605 4.740 -0.012 0.000 0.186 180 N C 1.738 177.127 175.510 -0.202 0.000 1.019 180 N CA 1.309 54.261 53.050 -0.163 0.000 0.856 180 N CB -0.288 38.110 38.487 -0.148 0.000 0.993 180 N HN 0.192 nan 8.380 nan 0.000 0.426 181 A N 0.380 122.975 122.820 -0.375 0.000 1.902 181 A HA -0.184 4.129 4.320 -0.012 0.000 0.217 181 A C 2.168 179.713 177.584 -0.066 0.000 1.181 181 A CA 1.100 52.973 52.037 -0.274 0.000 0.623 181 A CB -0.999 17.710 19.000 -0.484 0.000 0.818 181 A HN 0.403 nan 8.150 nan 0.000 0.443 182 Y N 0.371 120.466 120.300 -0.342 0.000 2.145 182 Y HA -0.212 4.331 4.550 -0.012 0.000 0.286 182 Y C 2.547 178.361 175.900 -0.144 0.000 1.145 182 Y CA 2.233 60.116 58.100 -0.361 0.000 1.148 182 Y CB -0.287 37.715 38.460 -0.763 0.000 0.981 182 Y HN 0.279 nan 8.280 nan 0.000 0.507 183 R N 0.543 121.000 120.500 -0.070 0.000 2.096 183 R HA -0.160 4.173 4.340 -0.012 0.000 0.235 183 R C 2.097 178.342 176.300 -0.091 0.000 1.127 183 R CA 1.309 57.357 56.100 -0.087 0.000 0.968 183 R CB -0.573 29.712 30.300 -0.025 0.000 0.861 183 R HN 0.467 nan 8.270 nan 0.000 0.440 184 A N 1.109 123.911 122.820 -0.030 0.000 2.119 184 A HA 0.084 4.397 4.320 -0.012 0.000 0.217 184 A C 1.155 178.807 177.584 0.112 0.000 1.153 184 A CA 0.257 52.339 52.037 0.075 0.000 0.692 184 A CB -0.148 18.963 19.000 0.184 0.000 0.799 184 A HN 0.228 nan 8.150 nan 0.000 0.458 185 L N 1.031 122.276 121.223 0.037 0.000 2.439 185 L HA 0.128 4.461 4.340 -0.012 0.000 0.269 185 L C 0.095 176.954 176.870 -0.019 0.000 1.179 185 L CA -0.722 54.155 54.840 0.061 0.000 0.828 185 L CB 0.254 42.340 42.059 0.044 0.000 1.106 185 L HN 0.263 nan 8.230 nan 0.000 0.467 186 N N 0.721 119.443 118.700 0.038 0.000 2.379 186 N HA 0.138 4.871 4.740 -0.012 0.000 0.260 186 N C -0.758 174.763 175.510 0.017 0.000 1.254 186 N CA -0.348 52.710 53.050 0.013 0.000 0.958 186 N CB 0.600 39.115 38.487 0.046 0.000 1.208 186 N HN 0.454 nan 8.380 nan 0.000 0.532 187 D N 0.794 121.198 120.400 0.007 0.000 2.440 187 D HA 0.310 4.943 4.640 -0.012 0.000 0.239 187 D C -2.290 174.020 176.300 0.017 0.000 1.084 187 D CA -1.257 52.746 54.000 0.004 0.000 0.843 187 D CB 0.942 41.733 40.800 -0.016 0.000 1.097 187 D HN 0.303 nan 8.370 nan 0.000 0.531 188 P HA 0.510 nan 4.420 nan 0.000 0.278 188 P C -0.286 177.081 177.300 0.111 0.000 1.238 188 P CA -0.471 62.627 63.100 -0.003 0.000 0.794 188 P CB 1.816 33.449 31.700 -0.112 0.000 0.955 189 G N 0.767 109.653 108.800 0.143 0.000 2.619 189 G HA2 0.637 4.590 3.960 -0.012 0.000 0.296 189 G HA3 0.637 4.590 3.960 -0.012 0.000 0.296 189 G C -1.879 173.173 174.900 0.255 0.000 1.334 189 G CA -0.712 44.540 45.100 0.253 0.000 0.934 189 G HN 0.626 nan 8.290 nan 0.000 0.476 190 I N 0.333 121.067 120.570 0.272 0.000 2.569 190 I HA 0.609 4.772 4.170 -0.012 0.000 0.290 190 I C -1.892 174.325 176.117 0.166 0.000 1.088 190 I CA -1.196 60.220 61.300 0.194 0.000 1.047 190 I CB 2.105 40.207 38.000 0.170 0.000 1.237 190 I HN 0.577 nan 8.210 nan 0.000 0.421 191 Y N 7.393 127.673 120.300 -0.033 0.000 2.377 191 Y HA 0.748 5.291 4.550 -0.011 0.000 0.339 191 Y C -1.565 174.256 175.900 -0.131 0.000 1.011 191 Y CA -0.486 57.578 58.100 -0.060 0.000 1.093 191 Y CB 1.691 40.099 38.460 -0.088 0.000 1.201 191 Y HN 0.371 nan 8.280 nan 0.000 0.455 192 V N 5.451 125.001 119.914 -0.607 0.000 2.971 192 V HA 0.773 4.886 4.120 -0.012 0.000 0.309 192 V C -1.384 174.435 176.094 -0.457 0.000 1.130 192 V CA -0.085 61.998 62.300 -0.361 0.000 0.964 192 V CB 2.372 34.114 31.823 -0.135 0.000 1.029 192 V HN 0.941 nan 8.190 nan 0.000 0.427 193 T N 3.686 118.177 114.554 -0.105 0.000 2.932 193 T HA 0.525 4.868 4.350 -0.012 0.000 0.318 193 T C -1.287 173.567 174.700 0.257 0.000 1.265 193 T CA -0.490 61.632 62.100 0.036 0.000 1.036 193 T CB 1.773 70.665 68.868 0.040 0.000 1.209 193 T HN 1.113 nan 8.240 nan 0.000 0.484 194 Q N 2.404 122.401 119.800 0.327 0.000 2.352 194 Q HA 0.681 5.014 4.340 -0.012 0.000 0.260 194 Q C 0.167 176.364 176.000 0.328 0.000 0.976 194 Q CA -0.058 55.895 55.803 0.249 0.000 0.881 194 Q CB 0.988 30.031 28.738 0.507 0.000 1.235 194 Q HN 0.639 nan 8.270 nan 0.000 0.419 195 A N 2.055 124.929 122.820 0.091 0.000 2.606 195 A HA 0.674 4.987 4.320 -0.012 0.000 0.290 195 A C 0.631 178.151 177.584 -0.107 0.000 1.174 195 A CA 0.072 52.229 52.037 0.199 0.000 0.958 195 A CB -0.554 18.671 19.000 0.375 0.000 1.194 195 A HN 1.521 nan 8.150 nan 0.000 0.526 196 G N -0.416 108.078 108.800 -0.511 0.000 2.707 196 G HA2 0.142 4.095 3.960 -0.012 0.000 0.686 196 G HA3 0.142 4.095 3.960 -0.012 0.000 0.686 196 G C 0.061 173.859 174.900 -1.837 0.000 1.315 196 G CA -0.198 44.322 45.100 -0.967 0.000 0.832 196 G HN 1.472 nan 8.290 nan 0.000 0.573 197 S N -0.721 113.881 115.700 -1.830 0.000 2.544 197 S HA 0.263 4.726 4.470 -0.012 0.000 0.290 197 S C 1.877 176.081 174.600 -0.660 0.000 1.276 197 S CA 0.347 57.839 58.200 -1.181 0.000 1.075 197 S CB 1.055 63.675 63.200 -0.967 0.000 0.849 197 S HN 1.621 nan 8.310 nan 0.000 0.494 198 V N 6.038 125.589 119.914 -0.605 0.000 2.287 198 V HA -0.163 3.950 4.120 -0.012 0.000 0.248 198 V C 1.636 177.499 176.094 -0.385 0.000 1.053 198 V CA 1.973 63.911 62.300 -0.603 0.000 1.027 198 V CB -0.985 30.404 31.823 -0.722 0.000 0.646 198 V HN 0.969 nan 8.190 nan 0.000 0.447 199 Y N -0.959 119.205 120.300 -0.227 0.000 2.397 199 Y HA 0.160 4.703 4.550 -0.012 0.000 0.292 199 Y C 2.012 177.855 175.900 -0.094 0.000 1.115 199 Y CA 0.673 58.701 58.100 -0.119 0.000 1.208 199 Y CB -0.086 38.276 38.460 -0.162 0.000 1.046 199 Y HN 0.133 nan 8.280 nan 0.000 0.552 200 L N -2.683 118.531 121.223 -0.016 0.000 2.575 200 L HA 0.115 4.448 4.340 -0.012 0.000 0.228 200 L C 0.372 177.409 176.870 0.279 0.000 1.075 200 L CA 0.224 55.093 54.840 0.048 0.000 0.867 200 L CB 0.123 42.136 42.059 -0.077 0.000 1.097 200 L HN -0.007 nan 8.230 nan 0.000 0.485 201 F N 0.414 120.320 119.950 -0.073 0.000 2.837 201 F HA 0.204 4.724 4.527 -0.011 0.000 0.298 201 F C 1.878 177.634 175.800 -0.073 0.000 1.161 201 F CA -0.549 57.397 58.000 -0.091 0.000 1.353 201 F CB -0.961 37.908 39.000 -0.218 0.000 0.951 201 F HN -0.085 nan 8.300 nan 0.000 0.508 202 T N -0.846 113.796 114.554 0.147 0.000 2.699 202 T HA -0.288 4.055 4.350 -0.012 0.000 0.268 202 T C 1.750 176.537 174.700 0.145 0.000 1.036 202 T CA 2.106 64.283 62.100 0.128 0.000 1.147 202 T CB -0.147 68.802 68.868 0.135 0.000 0.862 202 T HN 0.249 nan 8.240 nan 0.000 0.446 203 D N 0.889 121.351 120.400 0.104 0.000 2.123 203 D HA -0.146 4.487 4.640 -0.012 0.000 0.196 203 D C 2.153 178.476 176.300 0.038 0.000 0.992 203 D CA 1.367 55.403 54.000 0.059 0.000 0.833 203 D CB -0.180 40.640 40.800 0.034 0.000 0.954 203 D HN 0.567 nan 8.370 nan 0.000 0.455 204 E N -1.240 118.971 120.200 0.017 0.000 2.051 204 E HA -0.219 4.124 4.350 -0.012 0.000 0.192 204 E C 1.985 178.633 176.600 0.080 0.000 0.991 204 E CA 0.857 57.239 56.400 -0.029 0.000 0.799 204 E CB -0.386 29.224 29.700 -0.151 0.000 0.748 204 E HN 0.403 nan 8.360 nan 0.000 0.449 205 F N 1.440 121.372 119.950 -0.030 0.000 2.075 205 F HA -0.151 4.369 4.527 -0.011 0.000 0.297 205 F C 1.959 177.786 175.800 0.045 0.000 1.113 205 F CA 1.436 59.432 58.000 -0.006 0.000 1.218 205 F CB -0.396 38.541 39.000 -0.104 0.000 0.984 205 F HN 0.002 nan 8.300 nan 0.000 0.472 206 L N -0.459 120.668 121.223 -0.160 0.000 2.017 206 L HA -0.236 4.097 4.340 -0.012 0.000 0.208 206 L C 2.392 179.212 176.870 -0.082 0.000 1.073 206 L CA 1.861 56.559 54.840 -0.237 0.000 0.745 206 L CB -1.278 40.735 42.059 -0.076 0.000 0.894 206 L HN 0.164 nan 8.230 nan 0.000 0.432 207 T N -0.034 114.517 114.554 -0.006 0.000 2.652 207 T HA -0.207 4.136 4.350 -0.012 0.000 0.267 207 T C 1.988 176.743 174.700 0.092 0.000 1.039 207 T CA 1.507 63.635 62.100 0.047 0.000 1.153 207 T CB -0.277 68.624 68.868 0.055 0.000 0.863 207 T HN 0.457 nan 8.240 nan 0.000 0.428 208 A N 0.363 123.266 122.820 0.138 0.000 1.933 208 A HA -0.086 4.227 4.320 -0.012 0.000 0.218 208 A C 2.088 179.690 177.584 0.030 0.000 1.175 208 A CA 1.613 53.790 52.037 0.234 0.000 0.628 208 A CB -1.004 18.263 19.000 0.446 0.000 0.814 208 A HN 0.640 nan 8.150 nan 0.000 0.444 209 Y N 0.582 120.762 120.300 -0.200 0.000 2.145 209 Y HA -0.231 4.312 4.550 -0.012 0.000 0.286 209 Y C 2.459 178.260 175.900 -0.167 0.000 1.145 209 Y CA 2.197 60.141 58.100 -0.260 0.000 1.148 209 Y CB -0.286 37.884 38.460 -0.484 0.000 0.981 209 Y HN 0.254 nan 8.280 nan 0.000 0.507 210 R N 0.336 120.834 120.500 -0.003 0.000 2.096 210 R HA -0.128 4.205 4.340 -0.012 0.000 0.235 210 R C 2.267 178.494 176.300 -0.122 0.000 1.127 210 R CA 1.852 57.915 56.100 -0.061 0.000 0.968 210 R CB -0.192 30.136 30.300 0.047 0.000 0.861 210 R HN 0.336 nan 8.270 nan 0.000 0.440 211 K N 0.124 120.486 120.400 -0.063 0.000 2.057 211 K HA -0.072 4.241 4.320 -0.012 0.000 0.206 211 K C 2.083 178.593 176.600 -0.150 0.000 1.050 211 K CA 1.431 57.706 56.287 -0.020 0.000 0.935 211 K CB -0.055 32.549 32.500 0.173 0.000 0.715 211 K HN 0.142 nan 8.250 nan 0.000 0.439 212 M N 0.216 119.605 119.600 -0.351 0.000 2.229 212 M HA -0.108 4.365 4.480 -0.012 0.000 0.264 212 M C 2.149 178.336 176.300 -0.189 0.000 1.063 212 M CA 1.253 56.343 55.300 -0.349 0.000 1.114 212 M CB -0.084 32.220 32.600 -0.494 0.000 1.387 212 M HN 0.050 nan 8.290 nan 0.000 0.420 213 R N 0.560 120.852 120.500 -0.347 0.000 2.193 213 R HA -0.097 4.236 4.340 -0.012 0.000 0.229 213 R C 1.542 177.718 176.300 -0.206 0.000 1.110 213 R CA 1.044 56.944 56.100 -0.334 0.000 0.988 213 R CB -0.010 30.005 30.300 -0.475 0.000 0.871 213 R HN 0.411 nan 8.270 nan 0.000 0.458 214 K N -0.419 119.874 120.400 -0.179 0.000 2.459 214 K HA 0.034 4.347 4.320 -0.012 0.000 0.193 214 K C 1.484 177.953 176.600 -0.219 0.000 1.030 214 K CA 0.386 56.580 56.287 -0.157 0.000 1.026 214 K CB 0.660 33.094 32.500 -0.110 0.000 0.809 214 K HN 0.011 nan 8.250 nan 0.000 0.504 215 V N -0.079 119.666 119.914 -0.282 0.000 2.996 215 V HA 0.108 4.221 4.120 -0.012 0.000 0.235 215 V C 0.585 176.189 176.094 -0.818 0.000 1.205 215 V CA 0.240 62.225 62.300 -0.526 0.000 1.225 215 V CB 0.018 31.505 31.823 -0.561 0.000 0.995 215 V HN -0.014 nan 8.190 nan 0.000 0.484 216 F N 1.512 121.219 119.950 -0.406 0.000 2.410 216 F HA 0.242 4.763 4.527 -0.010 0.000 0.334 216 F C 1.594 177.284 175.800 -0.183 0.000 1.134 216 F CA -0.190 57.653 58.000 -0.261 0.000 1.227 216 F CB 0.258 39.225 39.000 -0.055 0.000 1.194 216 F HN 0.010 nan 8.300 nan 0.000 0.571 217 D N 0.743 121.263 120.400 0.199 0.000 2.144 217 D HA -0.090 4.543 4.640 -0.012 0.000 0.199 217 D C 0.111 176.459 176.300 0.080 0.000 0.984 217 D CA 1.662 55.737 54.000 0.125 0.000 0.834 217 D CB 0.091 41.019 40.800 0.214 0.000 0.955 217 D HN 0.434 nan 8.370 nan 0.000 0.465 218 K N -0.514 119.958 120.400 0.121 0.000 2.542 218 K HA 0.501 4.814 4.320 -0.012 0.000 0.259 218 K C -1.443 175.136 176.600 -0.035 0.000 0.932 218 K CA -0.565 55.713 56.287 -0.015 0.000 0.820 218 K CB 3.593 36.092 32.500 -0.002 0.000 1.345 218 K HN -0.305 nan 8.250 nan 0.000 0.432 219 V N 3.001 122.793 119.914 -0.203 0.000 2.531 219 V HA 0.475 4.588 4.120 -0.012 0.000 0.301 219 V C -1.319 174.706 176.094 -0.115 0.000 1.034 219 V CA -0.842 61.375 62.300 -0.139 0.000 0.865 219 V CB 0.922 32.581 31.823 -0.275 0.000 0.995 219 V HN 0.604 nan 8.190 nan 0.000 0.424 220 Y N 3.886 124.245 120.300 0.097 0.000 2.587 220 Y HA 0.794 5.338 4.550 -0.011 0.000 0.337 220 Y C -0.258 175.869 175.900 0.378 0.000 1.065 220 Y CA -1.099 57.132 58.100 0.217 0.000 1.126 220 Y CB 1.807 40.431 38.460 0.272 0.000 1.279 220 Y HN 0.709 nan 8.280 nan 0.000 0.489 221 Y N -0.226 120.506 120.300 0.719 0.000 2.553 221 Y HA 0.811 5.354 4.550 -0.011 0.000 0.347 221 Y C -1.446 174.887 175.900 0.722 0.000 1.019 221 Y CA -2.255 56.225 58.100 0.633 0.000 1.032 221 Y CB 1.320 40.155 38.460 0.624 0.000 1.284 221 Y HN 0.612 nan 8.280 nan 0.000 0.466 222 Y N -0.616 120.041 120.300 0.595 0.000 2.750 222 Y HA 0.819 5.364 4.550 -0.009 0.000 0.335 222 Y C -1.295 174.804 175.900 0.331 0.000 1.252 222 Y CA -0.891 57.412 58.100 0.339 0.000 1.064 222 Y CB 0.976 39.401 38.460 -0.058 0.000 1.321 222 Y HN 0.986 nan 8.280 nan 0.000 0.451 223 S N 0.682 116.646 115.700 0.440 0.000 2.607 223 S HA 0.859 5.322 4.470 -0.012 0.000 0.273 223 S C -1.933 172.969 174.600 0.503 0.000 1.148 223 S CA -0.651 57.769 58.200 0.367 0.000 0.833 223 S CB 2.710 65.955 63.200 0.075 0.000 1.130 223 S HN 1.081 nan 8.310 nan 0.000 0.470 224 F N 1.171 121.340 119.950 0.366 0.000 2.628 224 F HA 0.604 5.120 4.527 -0.017 0.000 0.309 224 F C -2.760 173.194 175.800 0.257 0.000 1.108 224 F CA -1.715 56.461 58.000 0.293 0.000 0.971 224 F CB 2.521 41.699 39.000 0.297 0.000 1.279 224 F HN 0.462 nan 8.300 nan 0.000 0.441 225 P HA 0.154 nan 4.420 nan 0.000 0.273 225 P C -0.892 176.511 177.300 0.173 0.000 1.428 225 P CA 0.113 63.200 63.100 -0.021 0.000 0.995 225 P CB 0.878 32.484 31.700 -0.158 0.000 1.286 226 V N 6.279 126.324 119.914 0.218 0.000 2.432 226 V HA 0.158 4.271 4.120 -0.012 0.000 0.271 226 V C 1.164 177.188 176.094 -0.116 0.000 1.046 226 V CA -0.593 61.730 62.300 0.037 0.000 0.945 226 V CB 0.728 32.465 31.823 -0.143 0.000 0.992 226 V HN 0.406 nan 8.190 nan 0.000 0.471 227 I N 5.173 125.658 120.570 -0.142 0.000 2.505 227 I HA 0.370 4.533 4.170 -0.012 0.000 0.287 227 I C 1.370 177.381 176.117 -0.176 0.000 1.104 227 I CA 1.240 62.485 61.300 -0.092 0.000 1.387 227 I CB 0.276 38.277 38.000 0.001 0.000 1.404 227 I HN 0.944 nan 8.210 nan 0.000 0.528 228 G N 4.433 113.222 108.800 -0.019 0.000 2.231 228 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.206 228 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.206 228 G C -0.160 174.914 174.900 0.290 0.000 0.996 228 G CA -0.625 44.568 45.100 0.154 0.000 0.645 228 G HN 0.408 nan 8.290 nan 0.000 0.498 229 Y N 0.698 120.971 120.300 -0.045 0.000 2.587 229 Y HA 0.818 5.361 4.550 -0.010 0.000 0.337 229 Y C 0.818 176.743 175.900 0.042 0.000 1.065 229 Y CA -1.754 56.317 58.100 -0.050 0.000 1.126 229 Y CB 1.040 39.256 38.460 -0.406 0.000 1.279 229 Y HN 0.468 nan 8.280 nan 0.000 0.489 230 A N 1.119 124.032 122.820 0.154 0.000 2.540 230 A HA 0.336 4.649 4.320 -0.012 0.000 0.239 230 A C 0.383 178.021 177.584 0.089 0.000 1.061 230 A CA 0.223 52.166 52.037 -0.156 0.000 0.758 230 A CB -0.175 18.300 19.000 -0.875 0.000 0.991 230 A HN 0.547 nan 8.150 nan 0.000 0.502 231 S N 2.886 118.608 115.700 0.037 0.000 2.475 231 S HA 0.722 5.185 4.470 -0.012 0.000 0.298 231 S C -2.188 172.414 174.600 0.002 0.000 1.119 231 S CA -1.260 56.983 58.200 0.071 0.000 1.085 231 S CB 0.871 64.109 63.200 0.064 0.000 1.028 231 S HN 0.735 nan 8.310 nan 0.000 0.489 232 P HA 0.341 nan 4.420 nan 0.000 0.284 232 P C -1.107 176.237 177.300 0.073 0.000 1.287 232 P CA -0.850 62.262 63.100 0.020 0.000 0.824 232 P CB 0.732 32.399 31.700 -0.054 0.000 1.180 233 W N 0.150 121.441 121.300 -0.014 0.000 2.551 233 W HA 0.554 5.205 4.660 -0.014 0.000 0.330 233 W C -0.856 175.538 176.519 -0.207 0.000 1.063 233 W CA -0.507 56.788 57.345 -0.083 0.000 1.222 233 W CB 2.348 31.848 29.460 0.066 0.000 1.349 233 W HN 0.426 nan 8.180 nan 0.000 0.536 234 A N 4.171 126.616 122.820 -0.625 0.000 2.295 234 A HA 0.786 5.099 4.320 -0.012 0.000 0.318 234 A C -1.776 175.451 177.584 -0.594 0.000 1.134 234 A CA -0.273 51.437 52.037 -0.544 0.000 0.827 234 A CB 0.715 19.192 19.000 -0.871 0.000 1.136 234 A HN 0.504 nan 8.150 nan 0.000 0.493 235 F N -0.077 119.731 119.950 -0.237 0.000 2.576 235 F HA 0.603 5.125 4.527 -0.009 0.000 0.313 235 F C -0.286 175.446 175.800 -0.113 0.000 1.078 235 F CA -0.430 57.390 58.000 -0.299 0.000 0.921 235 F CB 2.073 40.494 39.000 -0.965 0.000 1.232 235 F HN 0.345 nan 8.300 nan 0.000 0.459 236 L N 3.009 124.371 121.223 0.231 0.000 2.365 236 L HA 0.801 5.134 4.340 -0.012 0.000 0.273 236 L C -1.133 175.825 176.870 0.145 0.000 1.000 236 L CA -1.041 53.962 54.840 0.271 0.000 0.819 236 L CB 2.175 44.398 42.059 0.273 0.000 1.284 236 L HN 0.308 nan 8.230 nan 0.000 0.418 237 V N 1.308 121.280 119.914 0.097 0.000 2.540 237 V HA 0.704 4.817 4.120 -0.012 0.000 0.302 237 V C 0.183 176.180 176.094 -0.161 0.000 1.035 237 V CA -0.525 61.718 62.300 -0.095 0.000 0.873 237 V CB 1.872 33.428 31.823 -0.445 0.000 0.992 237 V HN 0.854 nan 8.190 nan 0.000 0.428 238 G N 3.113 111.689 108.800 -0.374 0.000 2.478 238 G HA2 0.640 4.593 3.960 -0.012 0.000 0.317 238 G HA3 0.640 4.593 3.960 -0.012 0.000 0.317 238 G C -1.235 173.510 174.900 -0.259 0.000 1.259 238 G CA -0.427 44.133 45.100 -0.901 0.000 0.933 238 G HN 0.527 nan 8.290 nan 0.000 0.478 239 V N 1.889 121.888 119.914 0.142 0.000 2.628 239 V HA 0.599 4.712 4.120 -0.012 0.000 0.306 239 V C -0.048 176.307 176.094 0.434 0.000 1.045 239 V CA -0.924 61.549 62.300 0.288 0.000 0.905 239 V CB 2.055 34.050 31.823 0.285 0.000 0.997 239 V HN 0.759 nan 8.190 nan 0.000 0.436 240 K N 2.776 123.364 120.400 0.313 0.000 2.413 240 K HA 0.684 4.997 4.320 -0.012 0.000 0.257 240 K C 0.053 176.729 176.600 0.127 0.000 0.946 240 K CA 0.533 56.950 56.287 0.218 0.000 0.823 240 K CB 1.399 33.850 32.500 -0.083 0.000 1.109 240 K HN 1.187 nan 8.250 nan 0.000 0.427 241 G N 1.592 110.469 108.800 0.129 0.000 2.500 241 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.209 241 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.209 241 G C -0.525 174.425 174.900 0.084 0.000 1.283 241 G CA -0.243 44.904 45.100 0.078 0.000 0.960 241 G HN 0.837 nan 8.290 nan 0.000 0.528 242 S N -0.060 115.669 115.700 0.048 0.000 3.812 242 S HA 0.624 5.087 4.470 -0.012 0.000 0.195 242 S C 0.312 174.936 174.600 0.041 0.000 1.460 242 S CA -0.386 57.844 58.200 0.050 0.000 1.052 242 S CB -0.438 62.779 63.200 0.029 0.000 1.385 242 S HN 0.709 nan 8.310 nan 0.000 0.490 243 I N 2.046 122.660 120.570 0.073 0.000 2.321 243 I HA 0.275 4.438 4.170 -0.012 0.000 0.291 243 I C -0.370 175.824 176.117 0.128 0.000 0.998 243 I CA -0.615 60.722 61.300 0.063 0.000 1.227 243 I CB 1.448 39.483 38.000 0.060 0.000 1.368 243 I HN 0.294 nan 8.210 nan 0.000 0.466 244 D N 5.701 126.155 120.400 0.090 0.000 2.479 244 D HA 0.060 4.693 4.640 -0.012 0.000 0.218 244 D C 0.648 176.980 176.300 0.053 0.000 1.131 244 D CA -0.246 53.821 54.000 0.113 0.000 0.916 244 D CB 0.398 41.239 40.800 0.068 0.000 1.022 244 D HN 0.358 nan 8.370 nan 0.000 0.515 245 F N 3.360 123.154 119.950 -0.260 0.000 2.408 245 F HA -0.079 4.445 4.527 -0.005 0.000 0.300 245 F C 1.528 177.292 175.800 -0.060 0.000 1.090 245 F CA 0.852 58.610 58.000 -0.403 0.000 1.427 245 F CB 0.071 38.366 39.000 -1.176 0.000 1.070 245 F HN 0.383 nan 8.300 nan 0.000 0.549 246 M N -0.250 119.317 119.600 -0.056 0.000 2.630 246 M HA 0.003 4.476 4.480 -0.012 0.000 0.254 246 M C 0.030 176.387 176.300 0.096 0.000 1.092 246 M CA 0.876 56.167 55.300 -0.015 0.000 1.087 246 M CB -1.173 31.405 32.600 -0.038 0.000 1.453 246 M HN -0.172 nan 8.290 nan 0.000 0.509 247 K N -0.239 120.124 120.400 -0.061 0.000 2.427 247 K HA 0.636 4.949 4.320 -0.012 0.000 0.252 247 K C -1.008 175.401 176.600 -0.318 0.000 0.931 247 K CA -0.494 55.715 56.287 -0.130 0.000 0.793 247 K CB 2.812 35.279 32.500 -0.055 0.000 1.211 247 K HN -0.054 nan 8.250 nan 0.000 0.426 248 V N -1.824 117.857 119.914 -0.388 0.000 3.040 248 V HA 0.585 4.698 4.120 -0.012 0.000 0.312 248 V C -0.727 175.266 176.094 -0.169 0.000 1.115 248 V CA -0.922 61.175 62.300 -0.338 0.000 0.998 248 V CB 2.096 33.621 31.823 -0.497 0.000 1.042 248 V HN 0.707 nan 8.190 nan 0.000 0.433 249 D N 1.942 122.284 120.400 -0.098 0.000 2.435 249 D HA 0.411 5.044 4.640 -0.012 0.000 0.230 249 D C 1.210 177.477 176.300 -0.055 0.000 1.215 249 D CA 0.656 54.623 54.000 -0.055 0.000 0.947 249 D CB 1.338 42.127 40.800 -0.019 0.000 1.048 249 D HN 0.879 nan 8.370 nan 0.000 0.512 250 A N 3.996 126.775 122.820 -0.069 0.000 1.940 250 A HA -0.221 4.092 4.320 -0.012 0.000 0.219 250 A C 1.974 179.521 177.584 -0.062 0.000 1.176 250 A CA 1.268 53.261 52.037 -0.075 0.000 0.631 250 A CB -0.161 18.798 19.000 -0.069 0.000 0.814 250 A HN 0.469 nan 8.150 nan 0.000 0.446 251 E N 0.083 120.256 120.200 -0.045 0.000 2.072 251 E HA -0.102 4.241 4.350 -0.012 0.000 0.191 251 E C 2.009 178.587 176.600 -0.036 0.000 0.985 251 E CA 1.330 57.707 56.400 -0.038 0.000 0.801 251 E CB -0.156 29.528 29.700 -0.027 0.000 0.750 251 E HN 0.651 nan 8.360 nan 0.000 0.452 252 K N -0.902 119.485 120.400 -0.021 0.000 2.148 252 K HA -0.013 4.300 4.320 -0.012 0.000 0.204 252 K C 2.088 178.667 176.600 -0.035 0.000 1.050 252 K CA 0.997 57.280 56.287 -0.006 0.000 0.942 252 K CB -0.171 32.355 32.500 0.044 0.000 0.724 252 K HN 0.187 nan 8.250 nan 0.000 0.446 253 G N 1.786 110.558 108.800 -0.046 0.000 2.408 253 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.217 253 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.217 253 G C 1.424 176.247 174.900 -0.129 0.000 1.150 253 G CA 0.519 45.564 45.100 -0.092 0.000 0.776 253 G HN 0.216 nan 8.290 nan 0.000 0.542 254 K N 0.314 120.653 120.400 -0.102 0.000 2.211 254 K HA -0.051 4.262 4.320 -0.012 0.000 0.204 254 K C 2.284 178.827 176.600 -0.095 0.000 1.047 254 K CA 1.126 57.355 56.287 -0.096 0.000 0.935 254 K CB -0.104 32.352 32.500 -0.073 0.000 0.728 254 K HN 0.201 nan 8.250 nan 0.000 0.452 255 K N 0.207 120.550 120.400 -0.095 0.000 2.366 255 K HA 0.028 4.341 4.320 -0.012 0.000 0.198 255 K C 1.592 178.115 176.600 -0.129 0.000 1.044 255 K CA 0.411 56.641 56.287 -0.094 0.000 0.973 255 K CB 0.197 32.650 32.500 -0.078 0.000 0.767 255 K HN 0.152 nan 8.250 nan 0.000 0.475 256 L N -0.549 120.566 121.223 -0.179 0.000 2.313 256 L HA 0.067 4.400 4.340 -0.012 0.000 0.214 256 L C 1.000 177.770 176.870 -0.167 0.000 1.119 256 L CA 0.448 55.143 54.840 -0.242 0.000 0.809 256 L CB -0.322 41.489 42.059 -0.415 0.000 0.933 256 L HN 0.310 nan 8.230 nan 0.000 0.449 257 G N 1.635 110.358 108.800 -0.128 0.000 2.350 257 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.298 257 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.298 257 G C 0.072 174.927 174.900 -0.075 0.000 1.037 257 G CA -0.111 44.935 45.100 -0.089 0.000 1.074 257 G HN 0.214 nan 8.290 nan 0.000 0.511 258 L N -0.974 120.194 121.223 -0.092 0.000 2.452 258 L HA 0.339 4.672 4.340 -0.012 0.000 0.267 258 L C 1.472 178.325 176.870 -0.030 0.000 1.188 258 L CA -0.155 54.663 54.840 -0.037 0.000 0.821 258 L CB 0.620 42.652 42.059 -0.044 0.000 1.102 258 L HN 0.371 nan 8.230 nan 0.000 0.470 259 E N 0.528 120.735 120.200 0.012 0.000 2.434 259 E HA 0.005 4.348 4.350 -0.012 0.000 0.207 259 E C 0.484 176.897 176.600 -0.311 0.000 0.929 259 E CA 0.497 56.803 56.400 -0.156 0.000 1.001 259 E CB 0.542 30.123 29.700 -0.198 0.000 1.016 259 E HN 0.594 nan 8.360 nan 0.000 0.502 260 Y N -0.770 119.604 120.300 0.123 0.000 2.808 260 Y HA 0.086 4.631 4.550 -0.008 0.000 0.244 260 Y C 0.653 176.731 175.900 0.297 0.000 1.033 260 Y CA -0.467 57.782 58.100 0.249 0.000 1.415 260 Y CB -0.237 38.374 38.460 0.252 0.000 1.420 260 Y HN -0.060 nan 8.280 nan 0.000 0.484 261 Y N 3.138 123.498 120.300 0.100 0.000 2.620 261 Y HA 0.135 4.685 4.550 0.001 0.000 0.330 261 Y C -0.403 175.538 175.900 0.069 0.000 1.186 261 Y CA -0.877 57.222 58.100 -0.002 0.000 1.467 261 Y CB 0.174 38.528 38.460 -0.177 0.000 1.262 261 Y HN 0.107 nan 8.280 nan 0.000 0.550 262 D N 9.171 129.351 120.400 -0.367 0.000 2.472 262 D HA 0.251 4.884 4.640 -0.012 0.000 0.234 262 D C -1.957 173.930 176.300 -0.689 0.000 1.088 262 D CA -2.372 51.382 54.000 -0.409 0.000 0.882 262 D CB 1.426 42.151 40.800 -0.125 0.000 1.037 262 D HN 0.394 nan 8.370 nan 0.000 0.520 263 P HA -0.081 nan 4.420 nan 0.000 0.222 263 P C 0.560 177.729 177.300 -0.219 0.000 1.147 263 P CA 0.565 63.330 63.100 -0.558 0.000 0.790 263 P CB 0.669 32.139 31.700 -0.384 0.000 0.780 264 D N 0.209 120.500 120.400 -0.181 0.000 2.264 264 D HA -0.058 4.575 4.640 -0.012 0.000 0.208 264 D C 0.923 177.197 176.300 -0.043 0.000 0.966 264 D CA 1.066 55.012 54.000 -0.091 0.000 0.864 264 D CB 0.031 40.782 40.800 -0.081 0.000 0.933 264 D HN 0.210 nan 8.370 nan 0.000 0.499 265 K N 0.103 120.476 120.400 -0.046 0.000 3.045 265 K HA 0.068 4.381 4.320 -0.012 0.000 0.211 265 K C 0.589 177.221 176.600 0.053 0.000 1.141 265 K CA -0.371 55.920 56.287 0.008 0.000 1.036 265 K CB 0.362 32.862 32.500 0.000 0.000 0.851 265 K HN 0.110 nan 8.250 nan 0.000 0.462 266 H N 2.807 121.861 119.070 -0.026 0.000 2.426 266 H HA -0.160 4.387 4.556 -0.016 0.000 0.298 266 H C 1.826 177.236 175.328 0.137 0.000 1.107 266 H CA 2.337 58.404 56.048 0.033 0.000 1.298 266 H CB 0.574 30.341 29.762 0.008 0.000 1.377 266 H HN 0.324 nan 8.280 nan 0.000 0.519 267 E N -0.027 120.241 120.200 0.113 0.000 2.268 267 E HA -0.142 4.202 4.350 -0.012 0.000 0.195 267 E C 1.765 178.472 176.600 0.177 0.000 0.995 267 E CA 1.587 58.085 56.400 0.164 0.000 0.836 267 E CB -0.754 29.011 29.700 0.108 0.000 0.763 267 E HN 0.662 nan 8.360 nan 0.000 0.491 268 T N -1.254 113.349 114.554 0.081 0.000 3.113 268 T HA 0.031 4.374 4.350 -0.012 0.000 0.256 268 T C 1.802 176.521 174.700 0.031 0.000 1.131 268 T CA 0.398 62.542 62.100 0.073 0.000 1.074 268 T CB -0.193 68.709 68.868 0.056 0.000 0.944 268 T HN 0.102 nan 8.240 nan 0.000 0.516 269 L N 0.275 121.422 121.223 -0.125 0.000 2.275 269 L HA 0.315 4.648 4.340 -0.012 0.000 0.215 269 L C 0.970 177.627 176.870 -0.356 0.000 1.119 269 L CA 1.229 55.887 54.840 -0.303 0.000 0.790 269 L CB -0.741 40.860 42.059 -0.765 0.000 0.919 269 L HN 0.279 nan 8.230 nan 0.000 0.443 270 F N -0.408 119.567 119.950 0.041 0.000 2.676 270 F HA 0.214 4.731 4.527 -0.016 0.000 0.300 270 F C 1.232 177.150 175.800 0.196 0.000 1.160 270 F CA -0.251 57.829 58.000 0.132 0.000 1.401 270 F CB -0.909 38.101 39.000 0.018 0.000 1.037 270 F HN 0.122 nan 8.300 nan 0.000 0.522 271 Q N 1.811 121.747 119.800 0.226 0.000 2.330 271 Q HA 0.310 4.643 4.340 -0.012 0.000 0.279 271 Q C -0.594 175.499 176.000 0.155 0.000 1.024 271 Q CA 0.195 56.098 55.803 0.166 0.000 0.900 271 Q CB 0.674 29.460 28.738 0.080 0.000 1.221 271 Q HN 0.274 nan 8.270 nan 0.000 0.396 272 M N 5.035 124.696 119.600 0.101 0.000 2.333 272 M HA 0.368 4.841 4.480 -0.012 0.000 0.286 272 M C -2.629 173.624 176.300 -0.079 0.000 1.113 272 M CA -1.559 53.721 55.300 -0.033 0.000 0.959 272 M CB 1.863 34.463 32.600 0.000 0.000 1.776 272 M HN 0.370 nan 8.290 nan 0.000 0.492 273 P HA 0.180 nan 4.420 nan 0.000 0.264 273 P C 0.165 177.398 177.300 -0.112 0.000 1.183 273 P CA 0.015 63.074 63.100 -0.068 0.000 0.763 273 P CB 0.584 32.268 31.700 -0.026 0.000 0.807 274 R N 3.183 123.696 120.500 0.022 0.000 2.096 274 R HA -0.243 4.090 4.340 -0.012 0.000 0.240 274 R C 2.038 178.343 176.300 0.008 0.000 1.139 274 R CA 1.997 58.113 56.100 0.027 0.000 0.952 274 R CB -0.807 29.540 30.300 0.079 0.000 0.854 274 R HN 0.663 nan 8.270 nan 0.000 0.436 275 Y N -0.663 119.644 120.300 0.012 0.000 2.315 275 Y HA -0.129 4.414 4.550 -0.012 0.000 0.288 275 Y C 1.685 177.578 175.900 -0.011 0.000 1.154 275 Y CA 1.206 59.310 58.100 0.006 0.000 1.229 275 Y CB -0.399 38.072 38.460 0.018 0.000 0.980 275 Y HN 0.046 nan 8.280 nan 0.000 0.540 276 I N -0.315 119.806 120.570 -0.748 0.000 2.333 276 I HA -0.177 3.986 4.170 -0.012 0.000 0.246 276 I C 2.275 178.196 176.117 -0.327 0.000 1.106 276 I CA 0.770 61.712 61.300 -0.596 0.000 1.411 276 I CB -0.343 37.236 38.000 -0.701 0.000 1.082 276 I HN 0.140 nan 8.210 nan 0.000 0.420 277 V N 0.643 120.383 119.914 -0.289 0.000 2.332 277 V HA -0.310 3.803 4.120 -0.012 0.000 0.248 277 V C 2.302 178.318 176.094 -0.130 0.000 1.055 277 V CA 1.797 63.961 62.300 -0.227 0.000 1.038 277 V CB -0.784 30.981 31.823 -0.098 0.000 0.651 277 V HN 0.489 nan 8.190 nan 0.000 0.450 278 Q N -0.910 118.845 119.800 -0.074 0.000 2.364 278 Q HA -0.064 4.269 4.340 -0.012 0.000 0.209 278 Q C 1.954 177.936 176.000 -0.031 0.000 0.977 278 Q CA 1.096 56.885 55.803 -0.023 0.000 0.885 278 Q CB -0.129 28.622 28.738 0.021 0.000 0.941 278 Q HN 0.619 nan 8.270 nan 0.000 0.464 279 M N -0.046 119.512 119.600 -0.071 0.000 2.428 279 M HA 0.130 4.603 4.480 -0.012 0.000 0.239 279 M C 0.341 176.579 176.300 -0.104 0.000 1.121 279 M CA 0.116 55.381 55.300 -0.058 0.000 1.019 279 M CB 0.386 32.961 32.600 -0.043 0.000 1.485 279 M HN 0.097 nan 8.290 nan 0.000 0.484 280 L N 0.000 121.120 121.223 -0.172 0.000 2.949 280 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 280 L CA 0.000 54.692 54.840 -0.247 0.000 0.813 280 L CB 0.000 41.798 42.059 -0.435 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502