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 1yqx_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPEEEHPVKA FGWAARDQSG HLSPFNFSRR ATGEEDVRFK VLYCGVCHSD DATA SEQUENCE LHSIKNDWGF SMYPLVPGHE IVGEVTEVGS KVKKVNVGDK VGVGCLVGAC DATA SEQUENCE HSCESCANDL ENYCPKMILT YASIYHDGTI TYGGYSNHMV ANERYIIRFP DATA SEQUENCE DNMPLDGGAP LLCAGITVYS PLKYFGLDEP GKHIGIVGLG GLGHVAVKFA DATA SEQUENCE KAFGSKVTVI STSPSKKEEA LKNFGADSFL VSRDQEQMQA AAGTLDGIID DATA SEQUENCE TVSAVHPLLP LFGLLKSHGK LILVGAPEKP LELPAFSLIA GRKIVAGSGI DATA SEQUENCE GGMKETQEMI DFAAKHNITA DIEVISTDYL NTAMERLAKN DVRYRFVIDV DATA SEQUENCE GNTLAATKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.670 174.600 0.117 0.000 1.055 4 S CA 0.000 58.255 58.200 0.091 0.000 1.107 4 S CB 0.000 63.238 63.200 0.063 0.000 0.593 5 P HA 0.126 nan 4.420 nan 0.000 0.231 5 P C 0.647 178.023 177.300 0.125 0.000 1.168 5 P CA 0.993 64.222 63.100 0.215 0.000 0.779 5 P CB -0.042 31.840 31.700 0.302 0.000 0.844 6 E N 0.635 120.850 120.200 0.026 0.000 2.208 6 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 6 E C 1.761 178.371 176.600 0.018 0.000 0.988 6 E CA 0.965 57.353 56.400 -0.020 0.000 0.828 6 E CB -0.414 29.253 29.700 -0.055 0.000 0.763 6 E HN 0.477 nan 8.360 nan 0.000 0.478 7 E N 0.145 120.367 120.200 0.037 0.000 2.452 7 E HA -0.019 4.331 4.350 -0.000 0.000 0.197 7 E C 1.487 178.105 176.600 0.031 0.000 1.022 7 E CA -0.011 56.406 56.400 0.029 0.000 0.890 7 E CB 0.208 29.919 29.700 0.019 0.000 0.918 7 E HN 0.266 nan 8.360 nan 0.000 0.496 8 E N 0.371 120.607 120.200 0.061 0.000 2.097 8 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 8 E C 0.467 176.947 176.600 -0.200 0.000 1.000 8 E CA 1.064 57.455 56.400 -0.015 0.000 0.804 8 E CB 0.279 30.047 29.700 0.113 0.000 0.740 8 E HN 0.200 nan 8.360 nan 0.000 0.454 9 H N -2.480 116.641 119.070 0.085 0.000 2.855 9 H HA 0.144 4.700 4.556 -0.000 0.000 0.363 9 H C -1.705 173.647 175.328 0.040 0.000 1.185 9 H CA -1.596 54.495 56.048 0.071 0.000 1.174 9 H CB 1.738 31.556 29.762 0.093 0.000 1.857 9 H HN -0.018 nan 8.280 nan 0.000 0.565 10 P HA -0.084 nan 4.420 nan 0.000 0.214 10 P C 0.440 177.770 177.300 0.051 0.000 1.162 10 P CA 0.756 63.904 63.100 0.079 0.000 0.874 10 P CB 0.345 32.088 31.700 0.071 0.000 0.784 11 V N 2.804 122.753 119.914 0.058 0.000 2.508 11 V HA 0.074 4.194 4.120 -0.000 0.000 0.281 11 V C 1.064 177.149 176.094 -0.014 0.000 1.041 11 V CA -0.244 62.058 62.300 0.003 0.000 1.016 11 V CB 0.097 31.923 31.823 0.004 0.000 0.984 11 V HN 0.050 nan 8.190 nan 0.000 0.478 12 K N 3.205 123.562 120.400 -0.072 0.000 2.295 12 K HA 0.648 4.967 4.320 -0.000 0.000 0.270 12 K C 0.016 176.514 176.600 -0.169 0.000 1.011 12 K CA 0.117 56.331 56.287 -0.122 0.000 0.953 12 K CB 1.483 33.914 32.500 -0.115 0.000 0.956 12 K HN 0.874 nan 8.250 nan 0.000 0.477 13 A N 2.180 124.774 122.820 -0.375 0.000 2.556 13 A HA 0.748 5.068 4.320 -0.000 0.000 0.294 13 A C -1.769 175.467 177.584 -0.579 0.000 1.091 13 A CA -0.686 50.982 52.037 -0.615 0.000 0.704 13 A CB 1.262 19.412 19.000 -1.417 0.000 1.300 13 A HN 0.550 nan 8.150 nan 0.000 0.406 14 F N 0.233 119.932 119.950 -0.419 0.000 2.591 14 F HA 0.754 5.281 4.527 -0.000 0.000 0.309 14 F C 0.148 176.099 175.800 0.251 0.000 1.098 14 F CA 0.449 58.408 58.000 -0.069 0.000 0.937 14 F CB 2.035 41.018 39.000 -0.028 0.000 1.250 14 F HN 1.262 nan 8.300 nan 0.000 0.447 15 G N 2.398 110.852 108.800 -0.576 0.000 2.490 15 G HA2 0.370 4.330 3.960 -0.000 0.000 0.308 15 G HA3 0.370 4.330 3.960 -0.000 0.000 0.308 15 G C -2.583 172.214 174.900 -0.172 0.000 1.286 15 G CA -0.757 44.202 45.100 -0.235 0.000 0.825 15 G HN 0.517 nan 8.290 nan 0.000 0.479 16 W N 0.522 121.716 121.300 -0.177 0.000 2.529 16 W HA 0.809 5.469 4.660 -0.000 0.000 0.321 16 W C 0.251 176.704 176.519 -0.111 0.000 1.047 16 W CA -0.146 57.130 57.345 -0.114 0.000 1.216 16 W CB 2.007 31.417 29.460 -0.083 0.000 1.357 16 W HN 0.840 nan 8.180 nan 0.000 0.489 17 A N 1.674 124.463 122.820 -0.052 0.000 2.527 17 A HA 0.964 5.284 4.320 -0.000 0.000 0.293 17 A C -1.258 176.227 177.584 -0.166 0.000 1.117 17 A CA -0.859 51.032 52.037 -0.244 0.000 0.723 17 A CB 1.156 19.708 19.000 -0.747 0.000 1.313 17 A HN 0.760 nan 8.150 nan 0.000 0.411 18 A N -0.054 122.699 122.820 -0.112 0.000 2.303 18 A HA 0.690 5.010 4.320 -0.000 0.000 0.317 18 A C 0.432 178.089 177.584 0.121 0.000 1.149 18 A CA -0.520 51.538 52.037 0.035 0.000 0.822 18 A CB 0.727 19.812 19.000 0.141 0.000 1.131 18 A HN 0.756 nan 8.150 nan 0.000 0.493 19 R N 0.143 120.672 120.500 0.048 0.000 2.307 19 R HA 0.201 4.541 4.340 -0.000 0.000 0.200 19 R C -0.267 175.811 176.300 -0.370 0.000 0.893 19 R CA 1.089 57.174 56.100 -0.025 0.000 1.042 19 R CB 0.471 30.741 30.300 -0.050 0.000 1.059 19 R HN 0.933 nan 8.270 nan 0.000 0.530 20 D N -1.806 118.220 120.400 -0.623 0.000 2.692 20 D HA -0.047 4.593 4.640 -0.000 0.000 0.303 20 D C -0.307 175.549 176.300 -0.740 0.000 1.278 20 D CA -0.579 52.805 54.000 -1.028 0.000 0.852 20 D CB 0.471 41.005 40.800 -0.443 0.000 1.375 20 D HN 0.032 nan 8.370 nan 0.000 0.453 21 Q N -0.314 119.209 119.800 -0.463 0.000 2.547 21 Q HA -0.025 4.315 4.340 -0.000 0.000 0.217 21 Q C 1.022 177.001 176.000 -0.035 0.000 0.978 21 Q CA 0.894 56.650 55.803 -0.079 0.000 0.962 21 Q CB -0.394 28.341 28.738 -0.004 0.000 0.990 21 Q HN 0.399 nan 8.270 nan 0.000 0.538 22 S N -0.497 115.165 115.700 -0.063 0.000 2.527 22 S HA 0.176 4.646 4.470 -0.000 0.000 0.222 22 S C 1.633 176.248 174.600 0.025 0.000 0.985 22 S CA 0.268 58.458 58.200 -0.017 0.000 0.921 22 S CB -0.155 63.033 63.200 -0.020 0.000 0.772 22 S HN 0.708 nan 8.310 nan 0.000 0.529 23 G N 0.895 109.720 108.800 0.042 0.000 2.175 23 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.265 23 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.265 23 G C 0.003 174.929 174.900 0.044 0.000 0.979 23 G CA 0.585 45.717 45.100 0.053 0.000 0.663 23 G HN 0.889 nan 8.290 nan 0.000 0.533 24 H N 0.343 119.408 119.070 -0.008 0.000 3.026 24 H HA 0.518 5.074 4.556 -0.000 0.000 0.289 24 H C 0.807 176.151 175.328 0.026 0.000 1.022 24 H CA -0.038 56.011 56.048 0.002 0.000 1.477 24 H CB 0.099 29.849 29.762 -0.020 0.000 1.510 24 H HN 0.303 nan 8.280 nan 0.000 0.535 25 L N 4.727 125.686 121.223 -0.440 0.000 2.325 25 L HA 0.435 4.775 4.340 -0.000 0.000 0.279 25 L C -0.018 176.705 176.870 -0.245 0.000 1.054 25 L CA -0.466 54.287 54.840 -0.145 0.000 0.804 25 L CB 1.363 43.511 42.059 0.147 0.000 1.200 25 L HN 0.813 nan 8.230 nan 0.000 0.436 26 S N 1.987 117.497 115.700 -0.316 0.000 2.567 26 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 26 S C -3.086 170.923 174.600 -0.984 0.000 1.152 26 S CA -1.376 56.310 58.200 -0.856 0.000 0.835 26 S CB 1.916 64.905 63.200 -0.352 0.000 1.115 26 S HN 0.304 nan 8.310 nan 0.000 0.459 27 P HA 0.171 nan 4.420 nan 0.000 0.263 27 P C -1.048 176.166 177.300 -0.144 0.000 1.168 27 P CA 0.419 63.111 63.100 -0.680 0.000 0.759 27 P CB -0.200 31.422 31.700 -0.131 0.000 0.782 28 F N 2.870 122.654 119.950 -0.276 0.000 2.573 28 F HA 0.373 4.900 4.527 -0.000 0.000 0.316 28 F C -0.843 175.030 175.800 0.123 0.000 1.148 28 F CA -0.934 57.019 58.000 -0.079 0.000 0.940 28 F CB 1.466 40.376 39.000 -0.150 0.000 1.214 28 F HN 0.169 nan 8.300 nan 0.000 0.448 29 N N 6.820 125.268 118.700 -0.420 0.000 2.419 29 N HA 0.593 5.333 4.740 -0.000 0.000 0.264 29 N C -1.014 174.083 175.510 -0.689 0.000 1.031 29 N CA -0.326 52.521 53.050 -0.339 0.000 0.951 29 N CB 1.188 39.578 38.487 -0.162 0.000 1.101 29 N HN 0.543 nan 8.380 nan 0.000 0.488 30 F N -0.111 119.471 119.950 -0.614 0.000 3.305 30 F HA 0.766 5.293 4.527 -0.000 0.000 0.330 30 F C -0.835 174.868 175.800 -0.162 0.000 1.233 30 F CA -0.934 56.768 58.000 -0.498 0.000 0.962 30 F CB 0.900 39.474 39.000 -0.710 0.000 1.540 30 F HN 0.329 nan 8.300 nan 0.000 0.524 31 S N -0.421 115.236 115.700 -0.072 0.000 2.587 31 S HA 0.752 5.222 4.470 -0.000 0.000 0.269 31 S C -1.660 173.023 174.600 0.138 0.000 1.154 31 S CA -1.224 56.921 58.200 -0.092 0.000 0.824 31 S CB 2.403 65.646 63.200 0.071 0.000 1.118 31 S HN 0.906 nan 8.310 nan 0.000 0.462 32 R N 0.217 120.725 120.500 0.013 0.000 2.807 32 R HA 0.573 4.913 4.340 -0.000 0.000 0.276 32 R C -0.186 176.027 176.300 -0.145 0.000 0.979 32 R CA -1.152 54.849 56.100 -0.165 0.000 0.928 32 R CB 1.811 32.035 30.300 -0.127 0.000 1.191 32 R HN 0.899 nan 8.270 nan 0.000 0.471 33 R N 0.885 121.150 120.500 -0.390 0.000 2.811 33 R HA 0.267 4.606 4.340 -0.000 0.000 0.265 33 R C -0.281 176.067 176.300 0.079 0.000 1.026 33 R CA -0.024 56.116 56.100 0.067 0.000 1.142 33 R CB 0.250 30.605 30.300 0.091 0.000 1.027 33 R HN 0.567 nan 8.270 nan 0.000 0.465 34 A N 1.438 124.331 122.820 0.122 0.000 2.425 34 A HA 0.115 4.435 4.320 -0.000 0.000 0.242 34 A C 0.292 177.923 177.584 0.079 0.000 1.077 34 A CA 0.169 52.258 52.037 0.087 0.000 0.781 34 A CB 0.481 19.530 19.000 0.081 0.000 1.020 34 A HN 0.778 nan 8.150 nan 0.000 0.494 35 T N 1.919 116.514 114.554 0.068 0.000 2.751 35 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 35 T C 0.717 175.463 174.700 0.076 0.000 0.919 35 T CA 0.273 62.417 62.100 0.073 0.000 1.136 35 T CB -0.781 68.129 68.868 0.069 0.000 0.875 35 T HN 1.035 nan 8.240 nan 0.000 0.532 36 G N 3.525 112.378 108.800 0.088 0.000 2.588 36 G HA2 0.261 4.221 3.960 -0.000 0.000 0.281 36 G HA3 0.261 4.221 3.960 -0.000 0.000 0.281 36 G C 0.699 175.649 174.900 0.082 0.000 1.236 36 G CA -0.621 44.530 45.100 0.086 0.000 0.969 36 G HN 0.830 nan 8.290 nan 0.000 0.504 37 E N -0.406 119.838 120.200 0.073 0.000 2.187 37 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 37 E C 1.692 178.338 176.600 0.077 0.000 1.004 37 E CA 1.537 57.977 56.400 0.067 0.000 0.813 37 E CB 0.143 29.877 29.700 0.057 0.000 0.736 37 E HN 0.659 nan 8.360 nan 0.000 0.468 38 E N 0.132 120.388 120.200 0.094 0.000 2.526 38 E HA 0.030 4.380 4.350 -0.000 0.000 0.208 38 E C -0.324 176.356 176.600 0.133 0.000 0.997 38 E CA -0.300 56.164 56.400 0.108 0.000 0.961 38 E CB 0.532 30.302 29.700 0.116 0.000 1.030 38 E HN 0.129 nan 8.360 nan 0.000 0.483 39 D N 0.326 120.806 120.400 0.133 0.000 2.377 39 D HA 0.206 4.846 4.640 -0.000 0.000 0.245 39 D C -0.447 175.939 176.300 0.143 0.000 1.196 39 D CA -0.009 54.080 54.000 0.148 0.000 0.962 39 D CB 1.476 42.353 40.800 0.128 0.000 1.127 39 D HN -0.251 nan 8.370 nan 0.000 0.471 40 V N 0.858 120.874 119.914 0.170 0.000 2.668 40 V HA 0.349 4.469 4.120 -0.000 0.000 0.304 40 V C -0.268 175.964 176.094 0.231 0.000 1.071 40 V CA -0.801 61.614 62.300 0.192 0.000 0.894 40 V CB 2.133 34.084 31.823 0.213 0.000 1.008 40 V HN 0.333 nan 8.190 nan 0.000 0.425 41 R N 3.870 124.491 120.500 0.202 0.000 2.393 41 R HA 0.795 5.135 4.340 -0.000 0.000 0.310 41 R C -1.455 174.998 176.300 0.255 0.000 0.968 41 R CA -0.418 55.783 56.100 0.169 0.000 0.867 41 R CB 1.492 31.861 30.300 0.115 0.000 1.124 41 R HN 0.697 nan 8.270 nan 0.000 0.450 42 F N 0.406 120.428 119.950 0.120 0.000 2.619 42 F HA 0.441 4.968 4.527 -0.000 0.000 0.308 42 F C -1.204 174.664 175.800 0.113 0.000 1.097 42 F CA -1.315 56.742 58.000 0.094 0.000 0.953 42 F CB 1.147 40.191 39.000 0.074 0.000 1.287 42 F HN 0.240 nan 8.300 nan 0.000 0.446 43 K N 2.761 123.308 120.400 0.246 0.000 2.339 43 K HA 0.461 4.781 4.320 -0.000 0.000 0.286 43 K C -0.973 175.767 176.600 0.233 0.000 1.050 43 K CA -0.499 55.880 56.287 0.153 0.000 0.956 43 K CB 1.009 33.572 32.500 0.106 0.000 0.990 43 K HN 0.717 nan 8.250 nan 0.000 0.475 44 V N 7.522 127.517 119.914 0.135 0.000 2.446 44 V HA -0.027 4.093 4.120 -0.000 0.000 0.276 44 V C 1.330 177.465 176.094 0.069 0.000 1.030 44 V CA 0.171 62.579 62.300 0.180 0.000 1.033 44 V CB 0.471 32.367 31.823 0.121 0.000 0.993 44 V HN 0.846 nan 8.190 nan 0.000 0.477 45 L N 4.390 125.633 121.223 0.033 0.000 2.189 45 L HA 0.235 4.575 4.340 -0.000 0.000 0.199 45 L C 0.074 176.670 176.870 -0.457 0.000 1.074 45 L CA 0.970 55.674 54.840 -0.227 0.000 0.783 45 L CB 0.038 41.985 42.059 -0.188 0.000 0.955 45 L HN 0.486 nan 8.230 nan 0.000 0.460 46 Y N -1.908 118.421 120.300 0.047 0.000 2.605 46 Y HA 0.496 5.046 4.550 -0.000 0.000 0.343 46 Y C -0.624 175.334 175.900 0.096 0.000 1.036 46 Y CA -1.342 56.786 58.100 0.047 0.000 1.065 46 Y CB 2.065 40.541 38.460 0.026 0.000 1.288 46 Y HN -0.188 nan 8.280 nan 0.000 0.481 47 C N 1.801 121.274 119.300 0.289 0.000 2.928 47 C HA 0.669 5.129 4.460 -0.000 0.000 0.396 47 C C 0.238 175.376 174.990 0.246 0.000 1.052 47 C CA -0.455 58.726 59.018 0.271 0.000 1.251 47 C CB -0.692 27.221 27.740 0.289 0.000 1.684 47 C HN 1.082 nan 8.230 nan 0.000 0.501 48 G N 3.595 112.559 108.800 0.273 0.000 2.544 48 G HA2 0.467 4.427 3.960 -0.000 0.000 0.242 48 G HA3 0.467 4.427 3.960 -0.000 0.000 0.242 48 G C -0.413 174.671 174.900 0.308 0.000 1.247 48 G CA -0.108 45.148 45.100 0.261 0.000 0.840 48 G HN 0.955 nan 8.290 nan 0.000 0.578 49 V N 1.613 121.696 119.914 0.282 0.000 2.333 49 V HA 0.247 4.367 4.120 -0.000 0.000 0.274 49 V C 0.425 176.695 176.094 0.294 0.000 1.028 49 V CA -0.851 61.631 62.300 0.303 0.000 0.851 49 V CB 0.692 32.667 31.823 0.255 0.000 1.000 49 V HN 0.895 nan 8.190 nan 0.000 0.456 50 C N 4.206 123.693 119.300 0.311 0.000 2.364 50 C HA 0.416 4.876 4.460 -0.000 0.000 0.356 50 C C 1.909 177.063 174.990 0.274 0.000 1.201 50 C CA -0.294 58.925 59.018 0.335 0.000 2.227 50 C CB 0.640 28.678 27.740 0.496 0.000 2.387 50 C HN 1.053 nan 8.230 nan 0.000 0.546 51 H N 1.373 120.554 119.070 0.185 0.000 2.518 51 H HA -0.044 4.512 4.556 -0.000 0.000 0.289 51 H C 2.014 177.382 175.328 0.067 0.000 1.051 51 H CA 2.021 58.105 56.048 0.059 0.000 1.280 51 H CB 0.547 30.334 29.762 0.042 0.000 1.380 51 H HN 0.723 nan 8.280 nan 0.000 0.566 52 S N -0.246 115.723 115.700 0.448 0.000 2.423 52 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 52 S C 1.381 176.152 174.600 0.285 0.000 1.014 52 S CA 1.073 59.602 58.200 0.547 0.000 0.965 52 S CB 0.006 63.608 63.200 0.669 0.000 0.785 52 S HN 0.550 nan 8.310 nan 0.000 0.495 53 D N 1.232 121.697 120.400 0.109 0.000 2.144 53 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 53 D C 1.846 178.063 176.300 -0.139 0.000 0.978 53 D CA 0.510 54.433 54.000 -0.128 0.000 0.833 53 D CB -0.318 40.379 40.800 -0.172 0.000 0.961 53 D HN 0.239 nan 8.370 nan 0.000 0.470 54 L N 0.994 122.116 121.223 -0.168 0.000 2.005 54 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 54 L C 2.199 178.909 176.870 -0.267 0.000 1.072 54 L CA 1.801 56.472 54.840 -0.281 0.000 0.744 54 L CB -0.828 40.905 42.059 -0.544 0.000 0.895 54 L HN 0.070 nan 8.230 nan 0.000 0.433 55 H N -0.786 118.135 119.070 -0.250 0.000 2.319 55 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 55 H C 2.321 177.328 175.328 -0.535 0.000 1.097 55 H CA 1.723 57.439 56.048 -0.553 0.000 1.285 55 H CB -0.549 28.503 29.762 -1.183 0.000 1.368 55 H HN 0.381 nan 8.280 nan 0.000 0.495 56 S N 1.014 116.595 115.700 -0.199 0.000 2.353 56 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 56 S C 2.410 176.963 174.600 -0.078 0.000 1.035 56 S CA 1.419 59.586 58.200 -0.056 0.000 1.025 56 S CB -0.421 62.869 63.200 0.151 0.000 0.902 56 S HN 0.572 nan 8.310 nan 0.000 0.440 57 I N -0.782 119.734 120.570 -0.090 0.000 2.361 57 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 57 I C 1.647 177.832 176.117 0.113 0.000 1.133 57 I CA 1.506 62.805 61.300 -0.001 0.000 1.413 57 I CB -0.224 37.755 38.000 -0.035 0.000 1.073 57 I HN 0.009 nan 8.210 nan 0.000 0.424 58 K N 1.446 121.851 120.400 0.008 0.000 2.444 58 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 58 K C 0.480 177.100 176.600 0.034 0.000 1.024 58 K CA 0.295 56.590 56.287 0.012 0.000 1.077 58 K CB -0.660 31.810 32.500 -0.050 0.000 0.833 58 K HN 0.528 nan 8.250 nan 0.000 0.517 59 N N 0.744 119.470 118.700 0.044 0.000 2.747 59 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 59 N C -0.493 174.994 175.510 -0.038 0.000 1.107 59 N CA 0.289 53.378 53.050 0.065 0.000 0.707 59 N CB -0.436 38.159 38.487 0.181 0.000 1.054 59 N HN 0.149 nan 8.380 nan 0.000 0.555 60 D N -0.666 119.606 120.400 -0.214 0.000 2.221 60 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 60 D C 1.081 177.219 176.300 -0.270 0.000 0.982 60 D CA 1.161 54.978 54.000 -0.304 0.000 0.857 60 D CB -0.108 40.401 40.800 -0.485 0.000 0.934 60 D HN 0.560 nan 8.370 nan 0.000 0.475 61 W N -0.174 121.066 121.300 -0.099 0.000 3.127 61 W HA 0.378 5.038 4.660 -0.000 0.000 0.344 61 W C 1.135 177.505 176.519 -0.249 0.000 1.151 61 W CA 0.293 57.446 57.345 -0.320 0.000 1.765 61 W CB -0.469 28.647 29.460 -0.574 0.000 1.085 61 W HN -0.007 nan 8.180 nan 0.000 0.596 62 G N 1.450 110.358 108.800 0.180 0.000 2.295 62 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.287 62 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.287 62 G C 0.147 175.418 174.900 0.618 0.000 1.055 62 G CA 0.469 45.748 45.100 0.299 0.000 0.922 62 G HN 0.174 nan 8.290 nan 0.000 0.503 63 F N 0.237 120.284 119.950 0.162 0.000 2.819 63 F HA 0.283 4.810 4.527 -0.000 0.000 0.325 63 F C 1.553 177.394 175.800 0.069 0.000 1.041 63 F CA -0.310 57.760 58.000 0.117 0.000 1.184 63 F CB -0.150 38.939 39.000 0.148 0.000 1.019 63 F HN 0.147 nan 8.300 nan 0.000 0.590 64 S N 3.791 119.642 115.700 0.252 0.000 2.546 64 S HA 0.295 4.765 4.470 -0.000 0.000 0.290 64 S C 0.127 174.689 174.600 -0.064 0.000 1.290 64 S CA 0.006 58.213 58.200 0.011 0.000 1.069 64 S CB -0.068 63.058 63.200 -0.124 0.000 0.846 64 S HN 0.217 nan 8.310 nan 0.000 0.495 65 M N 2.239 121.729 119.600 -0.183 0.000 2.393 65 M HA 0.627 5.107 4.480 -0.000 0.000 0.316 65 M C -1.812 174.341 176.300 -0.246 0.000 1.087 65 M CA -0.859 54.391 55.300 -0.084 0.000 0.937 65 M CB 1.047 33.632 32.600 -0.026 0.000 1.668 65 M HN 0.402 nan 8.290 nan 0.000 0.438 66 Y N 0.742 121.043 120.300 0.001 0.000 2.528 66 Y HA 0.697 5.247 4.550 -0.000 0.000 0.335 66 Y C -1.884 174.012 175.900 -0.007 0.000 1.093 66 Y CA -1.975 56.108 58.100 -0.028 0.000 1.134 66 Y CB 0.230 38.664 38.460 -0.042 0.000 1.253 66 Y HN 0.561 nan 8.280 nan 0.000 0.478 67 P HA 0.184 nan 4.420 nan 0.000 0.269 67 P C -1.300 175.923 177.300 -0.129 0.000 1.209 67 P CA -0.181 62.881 63.100 -0.063 0.000 0.776 67 P CB 1.276 32.715 31.700 -0.434 0.000 0.876 68 L N 2.462 123.552 121.223 -0.220 0.000 2.349 68 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 68 L C -0.918 175.775 176.870 -0.296 0.000 0.996 68 L CA -0.947 53.737 54.840 -0.260 0.000 0.825 68 L CB 1.900 43.695 42.059 -0.440 0.000 1.243 68 L HN 0.061 nan 8.230 nan 0.000 0.412 69 V N 7.009 126.783 119.914 -0.233 0.000 2.311 69 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 69 V C -2.038 173.727 176.094 -0.548 0.000 1.022 69 V CA -1.465 60.648 62.300 -0.313 0.000 0.830 69 V CB 1.201 32.871 31.823 -0.255 0.000 1.012 69 V HN 0.659 nan 8.190 nan 0.000 0.452 70 P HA 0.529 nan 4.420 nan 0.000 0.289 70 P C 0.150 176.500 177.300 -1.583 0.000 1.299 70 P CA 0.041 62.197 63.100 -1.573 0.000 0.766 70 P CB 0.646 31.529 31.700 -1.363 0.000 1.226 71 G N 0.075 108.100 108.800 -1.292 0.000 3.353 71 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.682 71 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.682 71 G C -0.502 174.465 174.900 0.113 0.000 1.192 71 G CA -0.323 44.518 45.100 -0.433 0.000 1.111 71 G HN 0.993 nan 8.290 nan 0.000 0.493 72 H N -0.255 118.967 119.070 0.253 0.000 2.907 72 H HA 0.550 5.106 4.556 -0.000 0.000 0.233 72 H C -0.098 175.374 175.328 0.240 0.000 1.285 72 H CA -0.340 55.868 56.048 0.267 0.000 0.981 72 H CB 0.934 30.862 29.762 0.277 0.000 2.255 72 H HN 0.372 nan 8.280 nan 0.000 0.601 73 E N 2.414 122.876 120.200 0.437 0.000 4.129 73 E HA 0.234 4.584 4.350 -0.000 0.000 0.222 73 E C -0.583 176.208 176.600 0.319 0.000 1.179 73 E CA -0.247 56.354 56.400 0.334 0.000 1.334 73 E CB 1.080 30.981 29.700 0.335 0.000 1.202 73 E HN 0.473 nan 8.360 nan 0.000 0.428 74 I N 0.614 121.376 120.570 0.320 0.000 2.428 74 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 74 I C 0.028 176.292 176.117 0.245 0.000 1.019 74 I CA -0.815 60.679 61.300 0.324 0.000 1.351 74 I CB 1.095 39.338 38.000 0.404 0.000 1.412 74 I HN -0.155 nan 8.210 nan 0.000 0.513 75 V N 4.141 124.169 119.914 0.190 0.000 2.841 75 V HA 0.938 5.058 4.120 -0.000 0.000 0.310 75 V C 0.221 176.324 176.094 0.015 0.000 1.090 75 V CA -0.319 61.943 62.300 -0.063 0.000 0.930 75 V CB 1.740 33.432 31.823 -0.219 0.000 1.014 75 V HN 1.080 nan 8.190 nan 0.000 0.425 76 G N 2.460 111.162 108.800 -0.164 0.000 2.494 76 G HA2 0.538 4.498 3.960 -0.000 0.000 0.308 76 G HA3 0.538 4.498 3.960 -0.000 0.000 0.308 76 G C -1.798 173.080 174.900 -0.036 0.000 1.263 76 G CA -0.402 44.722 45.100 0.040 0.000 0.840 76 G HN 0.658 nan 8.290 nan 0.000 0.479 77 E N -0.107 120.169 120.200 0.126 0.000 2.176 77 E HA 0.537 4.887 4.350 -0.000 0.000 0.267 77 E C -0.425 176.289 176.600 0.190 0.000 0.893 77 E CA -0.611 55.844 56.400 0.091 0.000 0.761 77 E CB 2.041 31.782 29.700 0.069 0.000 1.133 77 E HN 0.292 nan 8.360 nan 0.000 0.409 78 V N 4.207 124.203 119.914 0.138 0.000 2.599 78 V HA -0.018 4.102 4.120 -0.000 0.000 0.300 78 V C 1.293 177.473 176.094 0.143 0.000 1.034 78 V CA 1.021 63.434 62.300 0.188 0.000 1.115 78 V CB 0.912 32.807 31.823 0.120 0.000 0.934 78 V HN 0.984 nan 8.190 nan 0.000 0.485 79 T N 0.891 115.533 114.554 0.148 0.000 3.114 79 T HA 0.222 4.572 4.350 -0.000 0.000 0.240 79 T C 0.410 175.153 174.700 0.072 0.000 0.983 79 T CA 0.113 62.266 62.100 0.089 0.000 1.151 79 T CB 0.428 69.335 68.868 0.066 0.000 0.974 79 T HN 0.647 nan 8.240 nan 0.000 0.442 80 E N 0.763 121.013 120.200 0.084 0.000 2.317 80 E HA 0.556 4.906 4.350 -0.000 0.000 0.270 80 E C -1.574 175.079 176.600 0.088 0.000 0.885 80 E CA -1.099 55.342 56.400 0.069 0.000 0.760 80 E CB 2.790 32.518 29.700 0.047 0.000 1.227 80 E HN 0.352 nan 8.360 nan 0.000 0.434 81 V N 0.088 120.048 119.914 0.076 0.000 2.971 81 V HA 0.820 4.940 4.120 -0.000 0.000 0.309 81 V C 0.184 176.320 176.094 0.069 0.000 1.130 81 V CA -0.269 62.081 62.300 0.083 0.000 0.964 81 V CB 1.268 33.141 31.823 0.083 0.000 1.029 81 V HN 0.758 nan 8.190 nan 0.000 0.427 82 G N 1.812 110.657 108.800 0.075 0.000 2.636 82 G HA2 0.367 4.327 3.960 -0.000 0.000 0.246 82 G HA3 0.367 4.327 3.960 -0.000 0.000 0.246 82 G C 1.129 176.063 174.900 0.057 0.000 1.216 82 G CA 0.204 45.343 45.100 0.065 0.000 0.854 82 G HN 1.876 nan 8.290 nan 0.000 0.572 83 S N -0.413 115.316 115.700 0.049 0.000 2.419 83 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 83 S C 1.602 176.227 174.600 0.042 0.000 1.019 83 S CA 1.393 59.618 58.200 0.042 0.000 0.982 83 S CB -0.078 63.144 63.200 0.036 0.000 0.789 83 S HN 0.579 nan 8.310 nan 0.000 0.490 84 K N 0.982 121.411 120.400 0.048 0.000 2.387 84 K HA 0.315 4.635 4.320 -0.000 0.000 0.198 84 K C -0.447 176.183 176.600 0.050 0.000 1.022 84 K CA -0.188 56.127 56.287 0.046 0.000 1.128 84 K CB 0.570 33.098 32.500 0.047 0.000 0.853 84 K HN 0.227 nan 8.250 nan 0.000 0.523 85 V N 2.048 121.996 119.914 0.056 0.000 2.740 85 V HA -0.022 4.098 4.120 -0.000 0.000 0.303 85 V C 1.262 177.385 176.094 0.048 0.000 1.054 85 V CA 0.639 62.975 62.300 0.060 0.000 1.106 85 V CB 1.333 33.197 31.823 0.069 0.000 0.957 85 V HN 0.271 nan 8.190 nan 0.000 0.486 86 K N 3.099 123.525 120.400 0.044 0.000 2.504 86 K HA 0.154 4.474 4.320 -0.000 0.000 0.203 86 K C 1.616 178.235 176.600 0.031 0.000 1.350 86 K CA 0.101 56.409 56.287 0.034 0.000 0.953 86 K CB 0.299 32.816 32.500 0.028 0.000 1.243 86 K HN 0.692 nan 8.250 nan 0.000 0.534 87 K N 1.045 121.465 120.400 0.033 0.000 2.374 87 K HA 0.100 4.420 4.320 -0.000 0.000 0.196 87 K C 0.068 176.688 176.600 0.034 0.000 1.023 87 K CA -0.025 56.279 56.287 0.029 0.000 1.103 87 K CB 0.864 33.377 32.500 0.022 0.000 0.848 87 K HN 0.038 nan 8.250 nan 0.000 0.528 88 V N -1.116 118.823 119.914 0.043 0.000 2.925 88 V HA 0.558 4.678 4.120 -0.000 0.000 0.311 88 V C -1.799 174.325 176.094 0.050 0.000 1.104 88 V CA -1.029 61.299 62.300 0.046 0.000 0.954 88 V CB 1.738 33.593 31.823 0.053 0.000 1.022 88 V HN 0.226 nan 8.190 nan 0.000 0.427 89 N N 1.349 120.077 118.700 0.046 0.000 2.453 89 N HA 0.735 5.475 4.740 -0.000 0.000 0.290 89 N C -0.769 174.773 175.510 0.052 0.000 1.250 89 N CA -0.822 52.255 53.050 0.046 0.000 0.815 89 N CB 1.959 40.469 38.487 0.038 0.000 1.381 89 N HN 0.707 nan 8.380 nan 0.000 0.510 90 V N 0.662 120.606 119.914 0.051 0.000 2.763 90 V HA 0.256 4.376 4.120 -0.000 0.000 0.306 90 V C 1.477 177.599 176.094 0.047 0.000 1.059 90 V CA 1.488 63.821 62.300 0.054 0.000 1.138 90 V CB 0.198 32.049 31.823 0.046 0.000 0.940 90 V HN 1.032 nan 8.190 nan 0.000 0.489 91 G N 3.503 112.334 108.800 0.051 0.000 2.217 91 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 91 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 91 G C -0.147 174.775 174.900 0.037 0.000 0.990 91 G CA 0.144 45.268 45.100 0.041 0.000 0.627 91 G HN 0.743 nan 8.290 nan 0.000 0.522 92 D N 1.242 121.665 120.400 0.038 0.000 2.341 92 D HA 0.508 5.147 4.640 -0.000 0.000 0.245 92 D C 0.513 176.818 176.300 0.008 0.000 1.106 92 D CA 0.085 54.103 54.000 0.030 0.000 0.905 92 D CB 0.645 41.465 40.800 0.034 0.000 1.202 92 D HN -0.047 nan 8.370 nan 0.000 0.426 93 K N 1.540 121.945 120.400 0.008 0.000 2.285 93 K HA 0.384 4.704 4.320 -0.000 0.000 0.286 93 K C -0.416 176.159 176.600 -0.041 0.000 1.072 93 K CA -0.488 55.771 56.287 -0.046 0.000 0.913 93 K CB 0.775 33.262 32.500 -0.021 0.000 1.067 93 K HN 0.370 nan 8.250 nan 0.000 0.479 94 V N -1.080 118.715 119.914 -0.198 0.000 3.160 94 V HA 0.982 5.102 4.120 -0.000 0.000 0.310 94 V C -0.086 175.785 176.094 -0.372 0.000 1.181 94 V CA -0.999 61.193 62.300 -0.180 0.000 1.047 94 V CB 2.168 33.847 31.823 -0.241 0.000 1.068 94 V HN 0.697 nan 8.190 nan 0.000 0.441 95 G N -0.271 108.451 108.800 -0.130 0.000 2.696 95 G HA2 0.667 4.627 3.960 -0.000 0.000 0.295 95 G HA3 0.667 4.627 3.960 -0.000 0.000 0.295 95 G C -1.847 173.088 174.900 0.059 0.000 1.398 95 G CA -0.679 44.384 45.100 -0.060 0.000 0.920 95 G HN 1.068 nan 8.290 nan 0.000 0.492 96 V N 0.358 120.379 119.914 0.179 0.000 2.680 96 V HA 0.824 4.944 4.120 -0.000 0.000 0.309 96 V C 0.955 177.193 176.094 0.239 0.000 1.052 96 V CA 0.355 62.808 62.300 0.254 0.000 0.908 96 V CB 1.611 33.657 31.823 0.373 0.000 1.001 96 V HN 1.077 nan 8.190 nan 0.000 0.431 97 G N 0.646 109.562 108.800 0.194 0.000 3.075 97 G HA2 0.138 4.098 3.960 -0.000 0.000 0.156 97 G HA3 0.138 4.098 3.960 -0.000 0.000 0.156 97 G C 0.943 175.915 174.900 0.119 0.000 1.403 97 G CA 0.643 45.824 45.100 0.134 0.000 1.033 97 G HN 0.722 nan 8.290 nan 0.000 0.589 98 C N -0.355 118.940 119.300 -0.008 0.000 2.594 98 C HA 0.554 5.014 4.460 -0.000 0.000 0.265 98 C C 0.640 175.640 174.990 0.017 0.000 1.351 98 C CA -0.463 58.534 59.018 -0.036 0.000 1.744 98 C CB -1.889 25.710 27.740 -0.234 0.000 1.890 98 C HN 0.244 nan 8.230 nan 0.000 0.551 99 L N 0.776 122.036 121.223 0.062 0.000 2.334 99 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 99 L C 0.578 177.475 176.870 0.044 0.000 1.014 99 L CA -0.298 54.581 54.840 0.066 0.000 0.815 99 L CB 2.000 44.170 42.059 0.184 0.000 1.268 99 L HN 0.080 nan 8.230 nan 0.000 0.428 100 V N -1.958 117.807 119.914 -0.248 0.000 3.392 100 V HA 0.681 4.801 4.120 -0.000 0.000 0.294 100 V C 0.212 175.750 176.094 -0.928 0.000 1.561 100 V CA 0.212 62.254 62.300 -0.429 0.000 1.056 100 V CB 0.337 32.094 31.823 -0.110 0.000 0.882 100 V HN 0.847 nan 8.190 nan 0.000 0.440 101 G N -0.844 107.336 108.800 -1.033 0.000 2.387 101 G HA2 0.845 4.805 3.960 -0.000 0.000 0.294 101 G HA3 0.845 4.805 3.960 -0.000 0.000 0.294 101 G C -1.150 173.663 174.900 -0.145 0.000 1.509 101 G CA 0.399 45.137 45.100 -0.603 0.000 0.806 101 G HN 1.266 nan 8.290 nan 0.000 0.546 102 A N -1.465 121.427 122.820 0.121 0.000 2.515 102 A HA 0.699 5.019 4.320 -0.000 0.000 0.299 102 A C 1.425 179.064 177.584 0.092 0.000 1.179 102 A CA 0.525 52.666 52.037 0.172 0.000 0.656 102 A CB 0.333 19.569 19.000 0.394 0.000 1.306 102 A HN 2.464 nan 8.150 nan 0.000 0.459 103 C N -1.702 117.678 119.300 0.132 0.000 2.450 103 C HA 0.223 4.683 4.460 -0.000 0.000 0.279 103 C C 1.008 176.069 174.990 0.118 0.000 1.335 103 C CA 1.521 60.578 59.018 0.066 0.000 1.749 103 C CB -1.882 25.896 27.740 0.062 0.000 1.963 103 C HN 0.951 nan 8.230 nan 0.000 0.501 104 H N 1.138 120.257 119.070 0.081 0.000 2.819 104 H HA -0.163 4.393 4.556 -0.000 0.000 0.323 104 H C 0.975 176.323 175.328 0.034 0.000 1.243 104 H CA 0.343 56.429 56.048 0.063 0.000 1.163 104 H CB -1.627 28.174 29.762 0.065 0.000 1.493 104 H HN 0.906 nan 8.280 nan 0.000 0.434 105 S N -2.445 113.338 115.700 0.138 0.000 2.099 105 S HA 0.010 4.480 4.470 -0.000 0.000 0.253 105 S C 1.156 175.789 174.600 0.055 0.000 0.937 105 S CA 0.129 58.375 58.200 0.078 0.000 1.507 105 S CB -0.141 63.095 63.200 0.059 0.000 1.110 105 S HN 0.597 nan 8.310 nan 0.000 0.532 106 C N 2.134 121.471 119.300 0.061 0.000 2.711 106 C HA 0.611 5.071 4.460 -0.000 0.000 0.306 106 C C 1.782 176.796 174.990 0.040 0.000 1.479 106 C CA 0.248 59.293 59.018 0.045 0.000 2.271 106 C CB -0.108 27.662 27.740 0.048 0.000 2.155 106 C HN 0.612 nan 8.230 nan 0.000 0.674 107 E N -0.281 119.938 120.200 0.032 0.000 2.435 107 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 107 E C 2.205 178.824 176.600 0.033 0.000 1.029 107 E CA 0.666 57.081 56.400 0.025 0.000 0.865 107 E CB 0.085 29.795 29.700 0.016 0.000 0.833 107 E HN 0.764 nan 8.360 nan 0.000 0.510 108 S N -0.583 115.146 115.700 0.048 0.000 2.357 108 S HA -0.134 4.335 4.470 -0.000 0.000 0.221 108 S C 2.010 176.646 174.600 0.061 0.000 1.031 108 S CA 1.074 59.316 58.200 0.070 0.000 0.982 108 S CB -0.261 63.000 63.200 0.102 0.000 0.853 108 S HN 0.486 nan 8.310 nan 0.000 0.458 109 C N 1.657 120.992 119.300 0.059 0.000 2.432 109 C HA 0.093 4.553 4.460 -0.000 0.000 0.277 109 C C 3.077 178.064 174.990 -0.004 0.000 1.249 109 C CA 0.616 59.655 59.018 0.035 0.000 1.725 109 C CB -1.635 26.149 27.740 0.073 0.000 2.028 109 C HN 0.714 nan 8.230 nan 0.000 0.477 110 A N 0.875 123.700 122.820 0.008 0.000 1.978 110 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 110 A C 1.695 179.275 177.584 -0.007 0.000 1.170 110 A CA 1.883 53.917 52.037 -0.004 0.000 0.636 110 A CB -0.861 18.143 19.000 0.006 0.000 0.810 110 A HN 0.829 nan 8.150 nan 0.000 0.448 111 N N -0.296 118.407 118.700 0.005 0.000 2.383 111 N HA 0.046 4.786 4.740 -0.000 0.000 0.192 111 N C -0.814 174.700 175.510 0.006 0.000 1.141 111 N CA 0.296 53.350 53.050 0.008 0.000 0.851 111 N CB 0.190 38.688 38.487 0.020 0.000 0.976 111 N HN 0.250 nan 8.380 nan 0.000 0.465 112 D N 0.399 120.792 120.400 -0.011 0.000 2.775 112 D HA -0.146 4.494 4.640 -0.000 0.000 0.235 112 D C -0.553 175.742 176.300 -0.009 0.000 1.120 112 D CA 0.699 54.682 54.000 -0.029 0.000 0.708 112 D CB -1.188 39.591 40.800 -0.034 0.000 1.084 112 D HN 0.349 nan 8.370 nan 0.000 0.434 113 L N 0.361 121.597 121.223 0.022 0.000 2.960 113 L HA 0.178 4.518 4.340 -0.000 0.000 0.274 113 L C 1.285 178.172 176.870 0.030 0.000 1.327 113 L CA -0.483 54.387 54.840 0.050 0.000 0.860 113 L CB 0.737 42.909 42.059 0.189 0.000 1.239 113 L HN -0.219 nan 8.230 nan 0.000 0.551 114 E N 0.717 120.926 120.200 0.014 0.000 2.273 114 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 114 E C 1.829 178.440 176.600 0.020 0.000 1.002 114 E CA 1.363 57.811 56.400 0.080 0.000 0.828 114 E CB -0.118 29.691 29.700 0.181 0.000 0.747 114 E HN 0.598 nan 8.360 nan 0.000 0.491 115 N N -0.138 118.487 118.700 -0.126 0.000 2.459 115 N HA -0.195 4.545 4.740 -0.000 0.000 0.181 115 N C 0.541 175.795 175.510 -0.427 0.000 1.046 115 N CA 0.966 53.827 53.050 -0.316 0.000 0.904 115 N CB -0.253 37.933 38.487 -0.502 0.000 0.964 115 N HN 0.381 nan 8.380 nan 0.000 0.444 116 Y N 0.062 120.357 120.300 -0.007 0.000 2.636 116 Y HA 0.285 4.835 4.550 -0.000 0.000 0.260 116 Y C 0.616 176.513 175.900 -0.006 0.000 1.177 116 Y CA -1.080 57.007 58.100 -0.021 0.000 1.209 116 Y CB 0.264 38.698 38.460 -0.044 0.000 1.166 116 Y HN 0.053 nan 8.280 nan 0.000 0.531 117 C N 3.945 123.309 119.300 0.107 0.000 2.593 117 C HA 0.190 4.650 4.460 -0.000 0.000 0.409 117 C C -0.433 174.591 174.990 0.057 0.000 1.304 117 C CA -1.890 57.180 59.018 0.087 0.000 2.007 117 C CB 0.674 28.471 27.740 0.095 0.000 2.614 117 C HN 0.336 nan 8.230 nan 0.000 0.585 118 P HA -0.072 nan 4.420 nan 0.000 0.225 118 P C 0.311 177.611 177.300 -0.001 0.000 1.148 118 P CA 1.483 64.596 63.100 0.021 0.000 0.779 118 P CB 0.007 31.717 31.700 0.016 0.000 0.780 119 K N -0.250 120.151 120.400 0.002 0.000 2.514 119 K HA 0.220 4.540 4.320 -0.000 0.000 0.207 119 K C 0.753 177.326 176.600 -0.046 0.000 1.035 119 K CA -0.360 55.912 56.287 -0.026 0.000 1.113 119 K CB -0.169 32.321 32.500 -0.017 0.000 0.846 119 K HN 0.208 nan 8.250 nan 0.000 0.491 120 M N 0.201 119.787 119.600 -0.023 0.000 2.251 120 M HA 0.170 4.650 4.480 -0.000 0.000 0.343 120 M C -0.282 175.959 176.300 -0.097 0.000 1.245 120 M CA 0.570 55.851 55.300 -0.032 0.000 1.061 120 M CB -0.012 32.578 32.600 -0.017 0.000 1.723 120 M HN -0.108 nan 8.290 nan 0.000 0.449 121 I N 4.291 124.773 120.570 -0.146 0.000 2.339 121 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 121 I C -0.435 175.602 176.117 -0.132 0.000 0.994 121 I CA -0.661 60.535 61.300 -0.173 0.000 1.191 121 I CB 1.141 38.982 38.000 -0.265 0.000 1.343 121 I HN 0.726 nan 8.210 nan 0.000 0.458 122 L N 5.327 126.476 121.223 -0.123 0.000 2.452 122 L HA 0.169 4.509 4.340 -0.000 0.000 0.267 122 L C 1.593 178.394 176.870 -0.116 0.000 1.188 122 L CA -0.007 54.754 54.840 -0.132 0.000 0.821 122 L CB 0.785 42.727 42.059 -0.194 0.000 1.102 122 L HN 0.652 nan 8.230 nan 0.000 0.470 123 T N 0.220 114.732 114.554 -0.070 0.000 2.803 123 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 123 T C -0.212 174.504 174.700 0.026 0.000 1.052 123 T CA 1.569 63.678 62.100 0.014 0.000 1.136 123 T CB -0.269 68.689 68.868 0.151 0.000 0.864 123 T HN 0.564 nan 8.240 nan 0.000 0.467 124 Y N -2.355 117.918 120.300 -0.045 0.000 2.588 124 Y HA 0.657 5.207 4.550 -0.000 0.000 0.343 124 Y C 0.091 175.915 175.900 -0.128 0.000 1.065 124 Y CA -2.019 56.004 58.100 -0.127 0.000 1.038 124 Y CB 1.078 39.437 38.460 -0.169 0.000 1.297 124 Y HN -0.015 nan 8.280 nan 0.000 0.467 125 A N 0.583 123.438 122.820 0.059 0.000 2.822 125 A HA -0.047 4.272 4.320 -0.000 0.000 0.287 125 A C 0.197 177.726 177.584 -0.092 0.000 1.479 125 A CA 1.342 53.368 52.037 -0.017 0.000 0.779 125 A CB -2.066 17.008 19.000 0.124 0.000 1.022 125 A HN 1.603 nan 8.150 nan 0.000 0.532 126 S N -1.345 114.278 115.700 -0.127 0.000 2.740 126 S HA 0.842 5.312 4.470 -0.000 0.000 0.300 126 S C -0.604 173.931 174.600 -0.107 0.000 1.147 126 S CA -0.596 57.535 58.200 -0.115 0.000 0.871 126 S CB 0.787 63.913 63.200 -0.122 0.000 1.173 126 S HN 0.736 nan 8.310 nan 0.000 0.510 127 I N 3.217 123.732 120.570 -0.091 0.000 2.355 127 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 127 I C -0.282 175.797 176.117 -0.063 0.000 0.999 127 I CA -0.463 60.798 61.300 -0.065 0.000 1.163 127 I CB 0.721 38.681 38.000 -0.067 0.000 1.316 127 I HN 0.737 nan 8.210 nan 0.000 0.454 128 Y N 5.758 125.967 120.300 -0.153 0.000 2.260 128 Y HA 0.096 4.646 4.550 -0.000 0.000 0.339 128 Y C 2.041 177.850 175.900 -0.153 0.000 1.317 128 Y CA 0.210 58.192 58.100 -0.197 0.000 1.514 128 Y CB 0.616 39.012 38.460 -0.107 0.000 1.382 128 Y HN 0.472 nan 8.280 nan 0.000 0.581 129 H N 0.451 118.990 119.070 -0.886 0.000 2.460 129 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 129 H C 1.111 176.330 175.328 -0.183 0.000 1.103 129 H CA 1.882 57.603 56.048 -0.544 0.000 1.292 129 H CB -0.313 29.026 29.762 -0.705 0.000 1.376 129 H HN 0.644 nan 8.280 nan 0.000 0.531 130 D N -1.388 119.086 120.400 0.124 0.000 2.328 130 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 130 D C 1.633 177.998 176.300 0.108 0.000 1.072 130 D CA 0.631 54.725 54.000 0.157 0.000 0.850 130 D CB -0.129 40.828 40.800 0.262 0.000 0.922 130 D HN 0.358 nan 8.370 nan 0.000 0.516 131 G N 0.084 108.928 108.800 0.073 0.000 2.179 131 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 131 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 131 G C 0.528 175.462 174.900 0.057 0.000 0.977 131 G CA 0.667 45.792 45.100 0.041 0.000 0.641 131 G HN 0.827 nan 8.290 nan 0.000 0.533 132 T N -0.629 113.995 114.554 0.116 0.000 2.918 132 T HA 0.686 5.036 4.350 -0.000 0.000 0.283 132 T C 0.666 175.385 174.700 0.032 0.000 1.001 132 T CA -0.964 61.204 62.100 0.114 0.000 1.041 132 T CB 1.671 70.692 68.868 0.256 0.000 1.028 132 T HN 0.354 nan 8.240 nan 0.000 0.511 133 I N 3.529 124.060 120.570 -0.064 0.000 2.598 133 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 133 I C 1.493 177.304 176.117 -0.510 0.000 1.140 133 I CA 0.115 61.250 61.300 -0.274 0.000 1.420 133 I CB 0.059 37.845 38.000 -0.356 0.000 1.387 133 I HN 0.964 nan 8.210 nan 0.000 0.553 134 T N 4.792 119.102 114.554 -0.407 0.000 2.869 134 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 134 T C -0.570 173.829 174.700 -0.502 0.000 0.987 134 T CA -0.409 61.470 62.100 -0.367 0.000 1.109 134 T CB 0.525 69.292 68.868 -0.169 0.000 0.932 134 T HN 0.302 nan 8.240 nan 0.000 0.518 135 Y N 0.742 120.964 120.300 -0.130 0.000 2.409 135 Y HA 0.587 5.137 4.550 -0.000 0.000 0.339 135 Y C 1.218 177.034 175.900 -0.140 0.000 1.033 135 Y CA -1.164 56.793 58.100 -0.237 0.000 1.094 135 Y CB 1.821 39.914 38.460 -0.612 0.000 1.210 135 Y HN 1.065 nan 8.280 nan 0.000 0.456 136 G N 0.364 109.173 108.800 0.014 0.000 2.611 136 G HA2 0.282 4.242 3.960 -0.000 0.000 0.273 136 G HA3 0.282 4.242 3.960 -0.000 0.000 0.273 136 G C 1.052 175.972 174.900 0.033 0.000 1.305 136 G CA -0.229 44.865 45.100 -0.010 0.000 1.010 136 G HN 0.900 nan 8.290 nan 0.000 0.509 137 G N -1.749 107.106 108.800 0.092 0.000 2.776 137 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.209 137 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.209 137 G C 0.331 175.417 174.900 0.311 0.000 1.145 137 G CA 0.038 45.262 45.100 0.207 0.000 0.791 137 G HN 0.387 nan 8.290 nan 0.000 0.530 138 Y N 2.390 122.695 120.300 0.007 0.000 3.103 138 Y HA 0.325 4.875 4.550 -0.000 0.000 0.389 138 Y C 0.992 176.912 175.900 0.032 0.000 1.082 138 Y CA -1.030 57.061 58.100 -0.015 0.000 1.987 138 Y CB -1.149 37.274 38.460 -0.063 0.000 2.096 138 Y HN 0.204 nan 8.280 nan 0.000 0.423 139 S N -2.212 113.616 115.700 0.213 0.000 2.671 139 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 139 S C 0.736 175.426 174.600 0.150 0.000 1.165 139 S CA -0.604 57.717 58.200 0.201 0.000 0.822 139 S CB 1.140 64.543 63.200 0.339 0.000 1.150 139 S HN 0.317 nan 8.310 nan 0.000 0.479 140 N N 0.711 119.514 118.700 0.173 0.000 2.043 140 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 140 N C 0.708 176.299 175.510 0.136 0.000 1.037 140 N CA 1.806 54.956 53.050 0.166 0.000 0.851 140 N CB -0.648 37.962 38.487 0.204 0.000 1.027 140 N HN 0.929 nan 8.380 nan 0.000 0.422 141 H N -1.818 117.224 119.070 -0.047 0.000 2.908 141 H HA 0.674 5.230 4.556 -0.000 0.000 0.350 141 H C -1.297 173.887 175.328 -0.239 0.000 1.217 141 H CA -1.257 54.694 56.048 -0.161 0.000 1.168 141 H CB 1.388 31.061 29.762 -0.148 0.000 1.891 141 H HN 0.212 nan 8.280 nan 0.000 0.566 142 M N 1.240 120.431 119.600 -0.683 0.000 2.575 142 M HA 0.536 5.016 4.480 -0.000 0.000 0.284 142 M C -2.129 173.839 176.300 -0.554 0.000 1.253 142 M CA -0.825 54.035 55.300 -0.733 0.000 0.861 142 M CB 2.299 34.357 32.600 -0.903 0.000 1.733 142 M HN 0.495 nan 8.290 nan 0.000 0.462 143 V N 2.750 122.495 119.914 -0.280 0.000 2.711 143 V HA 0.992 5.112 4.120 -0.000 0.000 0.304 143 V C -1.845 174.246 176.094 -0.005 0.000 1.097 143 V CA 0.334 62.589 62.300 -0.075 0.000 0.906 143 V CB 1.502 33.303 31.823 -0.037 0.000 1.015 143 V HN 1.280 nan 8.190 nan 0.000 0.427 144 A N 5.124 128.023 122.820 0.132 0.000 2.572 144 A HA 0.657 4.977 4.320 -0.000 0.000 0.295 144 A C -0.631 177.099 177.584 0.244 0.000 1.072 144 A CA -0.760 51.381 52.037 0.173 0.000 0.691 144 A CB 1.607 20.749 19.000 0.237 0.000 1.291 144 A HN 0.841 nan 8.150 nan 0.000 0.404 145 N N 0.839 119.721 118.700 0.303 0.000 2.412 145 N HA -0.077 4.663 4.740 -0.000 0.000 0.254 145 N C 0.989 176.688 175.510 0.314 0.000 1.232 145 N CA 0.727 53.978 53.050 0.334 0.000 0.880 145 N CB 1.003 39.763 38.487 0.455 0.000 1.076 145 N HN 0.858 nan 8.380 nan 0.000 0.458 146 E N 3.238 123.565 120.200 0.212 0.000 2.208 146 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 146 E C 1.570 178.229 176.600 0.097 0.000 1.014 146 E CA 1.188 57.676 56.400 0.146 0.000 0.819 146 E CB 0.061 29.823 29.700 0.102 0.000 0.735 146 E HN 0.607 nan 8.360 nan 0.000 0.469 147 R N -0.813 119.733 120.500 0.078 0.000 2.193 147 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 147 R C 0.773 176.842 176.300 -0.386 0.000 1.110 147 R CA 1.296 57.299 56.100 -0.161 0.000 0.988 147 R CB -0.010 30.143 30.300 -0.244 0.000 0.871 147 R HN 0.263 nan 8.270 nan 0.000 0.458 148 Y N -0.506 119.859 120.300 0.109 0.000 2.584 148 Y HA 0.305 4.855 4.550 -0.000 0.000 0.254 148 Y C -0.180 175.785 175.900 0.108 0.000 1.177 148 Y CA -0.654 57.511 58.100 0.108 0.000 1.216 148 Y CB 0.818 39.365 38.460 0.145 0.000 1.172 148 Y HN -0.094 nan 8.280 nan 0.000 0.529 149 I N 2.178 122.847 120.570 0.165 0.000 2.304 149 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 149 I C -0.117 176.037 176.117 0.062 0.000 1.018 149 I CA -0.705 60.671 61.300 0.126 0.000 1.260 149 I CB 0.755 38.829 38.000 0.124 0.000 1.390 149 I HN -0.005 nan 8.210 nan 0.000 0.475 150 I N 6.808 127.415 120.570 0.063 0.000 2.440 150 I HA 0.291 4.461 4.170 -0.000 0.000 0.294 150 I C 0.717 176.881 176.117 0.078 0.000 0.995 150 I CA -0.612 60.719 61.300 0.052 0.000 1.306 150 I CB 1.116 39.153 38.000 0.061 0.000 1.407 150 I HN 0.386 nan 8.210 nan 0.000 0.501 151 R N 5.050 125.580 120.500 0.051 0.000 2.229 151 R HA 0.320 4.660 4.340 -0.000 0.000 0.328 151 R C -1.017 175.340 176.300 0.095 0.000 1.009 151 R CA -0.548 55.599 56.100 0.078 0.000 0.864 151 R CB 0.751 31.075 30.300 0.039 0.000 1.085 151 R HN 0.250 nan 8.270 nan 0.000 0.453 152 F N 5.589 125.523 119.950 -0.027 0.000 2.438 152 F HA 0.169 4.696 4.527 -0.000 0.000 0.360 152 F C -1.300 174.497 175.800 -0.005 0.000 1.118 152 F CA -2.033 55.960 58.000 -0.013 0.000 1.164 152 F CB 0.539 39.532 39.000 -0.012 0.000 1.131 152 F HN 0.331 nan 8.300 nan 0.000 0.527 153 P HA -0.063 nan 4.420 nan 0.000 0.265 153 P C 0.130 177.474 177.300 0.075 0.000 1.187 153 P CA 0.018 63.127 63.100 0.015 0.000 0.766 153 P CB 0.957 32.630 31.700 -0.046 0.000 0.820 154 D N 1.616 122.051 120.400 0.058 0.000 2.182 154 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 154 D C 1.271 177.605 176.300 0.056 0.000 0.986 154 D CA 1.674 55.712 54.000 0.063 0.000 0.847 154 D CB -0.616 40.208 40.800 0.040 0.000 0.942 154 D HN 0.655 nan 8.370 nan 0.000 0.467 155 N N -0.751 117.968 118.700 0.033 0.000 2.314 155 N HA 0.010 4.750 4.740 -0.000 0.000 0.200 155 N C 0.216 175.743 175.510 0.028 0.000 1.135 155 N CA -0.204 52.858 53.050 0.021 0.000 0.835 155 N CB 0.091 38.575 38.487 -0.006 0.000 0.989 155 N HN -0.038 nan 8.380 nan 0.000 0.478 156 M N 2.248 121.887 119.600 0.064 0.000 2.061 156 M HA 0.413 4.893 4.480 -0.000 0.000 0.346 156 M C -2.664 173.751 176.300 0.192 0.000 1.112 156 M CA -2.975 52.377 55.300 0.086 0.000 1.021 156 M CB 0.866 33.473 32.600 0.011 0.000 1.530 156 M HN -0.040 nan 8.290 nan 0.000 0.437 157 P HA -0.015 nan 4.420 nan 0.000 0.265 157 P C 0.435 177.809 177.300 0.124 0.000 1.193 157 P CA 0.153 63.308 63.100 0.091 0.000 0.765 157 P CB 0.640 32.354 31.700 0.024 0.000 0.823 158 L N 1.638 122.874 121.223 0.021 0.000 2.131 158 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 158 L C 2.099 178.805 176.870 -0.272 0.000 1.092 158 L CA 1.890 56.670 54.840 -0.100 0.000 0.759 158 L CB -0.747 41.342 42.059 0.050 0.000 0.903 158 L HN 0.453 nan 8.230 nan 0.000 0.435 159 D N -0.943 119.121 120.400 -0.559 0.000 2.259 159 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 159 D C 2.051 178.213 176.300 -0.230 0.000 0.961 159 D CA 1.126 54.657 54.000 -0.782 0.000 0.878 159 D CB -0.744 39.367 40.800 -1.148 0.000 1.009 159 D HN 0.108 nan 8.370 nan 0.000 0.490 160 G N -0.129 108.606 108.800 -0.108 0.000 2.650 160 G HA2 0.094 4.054 3.960 -0.000 0.000 0.214 160 G HA3 0.094 4.054 3.960 -0.000 0.000 0.214 160 G C 1.440 176.384 174.900 0.073 0.000 1.136 160 G CA 0.515 45.617 45.100 0.003 0.000 0.789 160 G HN 0.478 nan 8.290 nan 0.000 0.536 161 G N 0.069 108.958 108.800 0.148 0.000 2.986 161 G HA2 0.330 4.290 3.960 -0.000 0.000 0.213 161 G HA3 0.330 4.290 3.960 -0.000 0.000 0.213 161 G C 1.719 176.813 174.900 0.324 0.000 1.156 161 G CA 1.095 46.326 45.100 0.219 0.000 0.763 161 G HN 0.431 nan 8.290 nan 0.000 0.547 162 A N 2.447 125.452 122.820 0.309 0.000 1.865 162 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 162 A C 0.842 178.577 177.584 0.252 0.000 1.191 162 A CA 1.898 54.119 52.037 0.307 0.000 0.623 162 A CB -1.144 17.983 19.000 0.212 0.000 0.826 162 A HN 0.348 nan 8.150 nan 0.000 0.444 163 P HA -0.115 nan 4.420 nan 0.000 0.225 163 P C 1.376 178.772 177.300 0.160 0.000 1.148 163 P CA 0.787 64.004 63.100 0.194 0.000 0.779 163 P CB -0.238 31.580 31.700 0.196 0.000 0.780 164 L N -0.976 120.333 121.223 0.144 0.000 2.191 164 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 164 L C 2.668 179.586 176.870 0.079 0.000 1.103 164 L CA 1.025 55.935 54.840 0.118 0.000 0.769 164 L CB -0.986 41.124 42.059 0.085 0.000 0.908 164 L HN -0.067 nan 8.230 nan 0.000 0.438 165 L N -1.327 119.961 121.223 0.107 0.000 2.187 165 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 165 L C 2.449 179.338 176.870 0.032 0.000 1.100 165 L CA 1.177 56.068 54.840 0.085 0.000 0.765 165 L CB -0.351 41.806 42.059 0.163 0.000 0.904 165 L HN 0.509 nan 8.230 nan 0.000 0.437 166 C N -2.027 117.296 119.300 0.039 0.000 2.726 166 C HA 0.356 4.816 4.460 -0.000 0.000 0.380 166 C C 2.935 177.941 174.990 0.026 0.000 1.691 166 C CA 0.364 59.365 59.018 -0.028 0.000 2.388 166 C CB -0.365 27.298 27.740 -0.128 0.000 2.227 166 C HN 0.427 nan 8.230 nan 0.000 0.647 167 A N 1.088 123.961 122.820 0.088 0.000 1.883 167 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 167 A C 2.284 179.926 177.584 0.096 0.000 1.186 167 A CA 2.677 54.780 52.037 0.110 0.000 0.624 167 A CB -1.567 17.522 19.000 0.149 0.000 0.822 167 A HN 0.832 nan 8.150 nan 0.000 0.444 168 G N -0.207 108.660 108.800 0.111 0.000 2.453 168 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 168 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 168 G C 1.483 176.365 174.900 -0.030 0.000 1.201 168 G CA 1.159 46.353 45.100 0.157 0.000 0.784 168 G HN 0.508 nan 8.290 nan 0.000 0.545 169 I N 1.250 121.781 120.570 -0.065 0.000 2.335 169 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 169 I C 2.665 178.759 176.117 -0.039 0.000 1.129 169 I CA 1.895 63.124 61.300 -0.119 0.000 1.402 169 I CB -0.597 37.341 38.000 -0.104 0.000 1.069 169 I HN 0.116 nan 8.210 nan 0.000 0.424 170 T N -0.009 114.539 114.554 -0.011 0.000 2.788 170 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 170 T C 1.896 176.619 174.700 0.040 0.000 1.044 170 T CA 1.918 64.027 62.100 0.015 0.000 1.139 170 T CB -0.378 68.503 68.868 0.023 0.000 0.867 170 T HN 0.428 nan 8.240 nan 0.000 0.454 171 V N -1.240 118.699 119.914 0.041 0.000 2.825 171 V HA 0.132 4.252 4.120 -0.000 0.000 0.246 171 V C 2.025 178.140 176.094 0.036 0.000 1.068 171 V CA 0.508 62.842 62.300 0.055 0.000 1.088 171 V CB -1.076 30.797 31.823 0.084 0.000 0.733 171 V HN 0.409 nan 8.190 nan 0.000 0.468 172 Y N 2.033 122.185 120.300 -0.247 0.000 2.114 172 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 172 Y C 2.997 178.801 175.900 -0.160 0.000 1.143 172 Y CA 2.201 60.079 58.100 -0.369 0.000 1.135 172 Y CB -0.650 37.333 38.460 -0.795 0.000 0.980 172 Y HN 0.287 nan 8.280 nan 0.000 0.499 173 S N 0.179 115.980 115.700 0.169 0.000 2.368 173 S HA -0.173 4.296 4.470 -0.000 0.000 0.226 173 S C -0.431 174.216 174.600 0.079 0.000 1.044 173 S CA 2.184 60.457 58.200 0.121 0.000 1.062 173 S CB -1.304 61.956 63.200 0.099 0.000 0.931 173 S HN 0.417 nan 8.310 nan 0.000 0.440 174 P HA 0.038 nan 4.420 nan 0.000 0.219 174 P C 1.369 178.828 177.300 0.264 0.000 1.150 174 P CA 0.772 64.063 63.100 0.317 0.000 0.814 174 P CB -0.109 31.748 31.700 0.262 0.000 0.787 175 L N -1.099 120.159 121.223 0.058 0.000 2.191 175 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 175 L C 2.328 179.075 176.870 -0.206 0.000 1.103 175 L CA 1.367 56.186 54.840 -0.036 0.000 0.769 175 L CB -0.512 41.539 42.059 -0.013 0.000 0.908 175 L HN -0.040 nan 8.230 nan 0.000 0.438 176 K N -0.801 119.426 120.400 -0.288 0.000 2.029 176 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 176 K C 2.061 178.545 176.600 -0.192 0.000 1.042 176 K CA 1.151 57.227 56.287 -0.351 0.000 0.949 176 K CB -0.595 31.671 32.500 -0.390 0.000 0.740 176 K HN 0.144 nan 8.250 nan 0.000 0.442 177 Y N 0.447 120.602 120.300 -0.241 0.000 2.315 177 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 177 Y C 1.259 176.837 175.900 -0.536 0.000 1.154 177 Y CA 1.522 59.392 58.100 -0.382 0.000 1.229 177 Y CB -0.067 38.109 38.460 -0.473 0.000 0.980 177 Y HN -0.052 nan 8.280 nan 0.000 0.540 178 F N -0.553 119.381 119.950 -0.028 0.000 2.653 178 F HA 0.332 4.858 4.527 -0.000 0.000 0.304 178 F C 1.538 177.273 175.800 -0.109 0.000 1.092 178 F CA 0.327 58.290 58.000 -0.062 0.000 1.279 178 F CB 0.368 39.392 39.000 0.041 0.000 1.044 178 F HN 0.006 nan 8.300 nan 0.000 0.564 179 G N 1.374 110.138 108.800 -0.059 0.000 2.272 179 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.280 179 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.280 179 G C 0.453 175.324 174.900 -0.048 0.000 1.067 179 G CA 0.277 45.323 45.100 -0.090 0.000 0.902 179 G HN 0.468 nan 8.290 nan 0.000 0.500 180 L N 0.036 121.234 121.223 -0.042 0.000 2.857 180 L HA 0.247 4.587 4.340 -0.000 0.000 0.249 180 L C 1.186 178.020 176.870 -0.059 0.000 1.172 180 L CA 0.446 55.279 54.840 -0.012 0.000 0.980 180 L CB 0.332 42.418 42.059 0.045 0.000 1.299 180 L HN 0.351 nan 8.230 nan 0.000 0.535 181 D N -0.942 119.325 120.400 -0.222 0.000 2.587 181 D HA 0.046 4.686 4.640 -0.000 0.000 0.233 181 D C 0.254 176.407 176.300 -0.247 0.000 1.213 181 D CA -0.136 53.602 54.000 -0.438 0.000 0.827 181 D CB 0.310 40.421 40.800 -1.148 0.000 1.006 181 D HN 0.005 nan 8.370 nan 0.000 0.490 182 E N 1.315 121.457 120.200 -0.097 0.000 2.151 182 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 182 E C -2.555 174.051 176.600 0.010 0.000 0.936 182 E CA -2.683 53.687 56.400 -0.049 0.000 0.777 182 E CB 1.446 31.116 29.700 -0.051 0.000 1.108 182 E HN -0.044 nan 8.360 nan 0.000 0.401 183 P HA 0.051 nan 4.420 nan 0.000 0.267 183 P C 0.634 177.945 177.300 0.019 0.000 1.195 183 P CA 1.320 64.444 63.100 0.041 0.000 0.773 183 P CB 0.667 32.393 31.700 0.043 0.000 0.837 184 G N 1.151 109.957 108.800 0.009 0.000 2.498 184 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.229 184 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.229 184 G C 0.327 175.223 174.900 -0.006 0.000 1.156 184 G CA 0.041 45.138 45.100 -0.005 0.000 0.680 184 G HN 0.583 nan 8.290 nan 0.000 0.512 185 K N 0.790 121.200 120.400 0.017 0.000 2.397 185 K HA 0.230 4.550 4.320 -0.000 0.000 0.265 185 K C -0.222 176.421 176.600 0.072 0.000 0.982 185 K CA 0.094 56.409 56.287 0.047 0.000 0.931 185 K CB 0.231 32.757 32.500 0.045 0.000 0.943 185 K HN 0.556 nan 8.250 nan 0.000 0.501 186 H N 2.495 121.580 119.070 0.026 0.000 2.673 186 H HA 0.204 4.760 4.556 -0.000 0.000 0.293 186 H C -0.561 174.784 175.328 0.029 0.000 1.065 186 H CA -0.886 55.180 56.048 0.029 0.000 1.236 186 H CB 0.378 30.154 29.762 0.024 0.000 1.389 186 H HN 0.228 nan 8.280 nan 0.000 0.481 187 I N 3.304 124.028 120.570 0.256 0.000 2.498 187 I HA 0.348 4.518 4.170 -0.000 0.000 0.301 187 I C 0.965 177.165 176.117 0.138 0.000 0.984 187 I CA -0.517 60.874 61.300 0.152 0.000 1.204 187 I CB 1.500 39.571 38.000 0.119 0.000 1.362 187 I HN 0.672 nan 8.210 nan 0.000 0.471 188 G N 5.678 114.514 108.800 0.059 0.000 2.530 188 G HA2 0.654 4.614 3.960 -0.000 0.000 0.316 188 G HA3 0.654 4.614 3.960 -0.000 0.000 0.316 188 G C -0.913 173.994 174.900 0.011 0.000 1.298 188 G CA -0.278 44.837 45.100 0.025 0.000 0.948 188 G HN 0.304 nan 8.290 nan 0.000 0.486 189 I N 2.993 123.570 120.570 0.012 0.000 2.354 189 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 189 I C 0.069 176.174 176.117 -0.019 0.000 1.007 189 I CA -1.117 60.185 61.300 0.003 0.000 1.167 189 I CB 1.128 39.138 38.000 0.016 0.000 1.320 189 I HN 0.057 nan 8.210 nan 0.000 0.458 190 V N 4.942 124.834 119.914 -0.036 0.000 2.432 190 V HA 0.699 4.819 4.120 -0.000 0.000 0.271 190 V C 0.784 176.842 176.094 -0.060 0.000 1.046 190 V CA -0.366 61.897 62.300 -0.062 0.000 0.945 190 V CB 0.631 32.410 31.823 -0.073 0.000 0.992 190 V HN 1.061 nan 8.190 nan 0.000 0.471 191 G N 4.474 113.245 108.800 -0.049 0.000 3.110 191 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.506 191 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.506 191 G C -0.713 174.220 174.900 0.054 0.000 1.077 191 G CA -0.596 44.495 45.100 -0.016 0.000 0.960 191 G HN 0.898 nan 8.290 nan 0.000 0.434 192 L N 3.269 124.564 121.223 0.121 0.000 2.533 192 L HA 0.584 4.924 4.340 -0.000 0.000 0.239 192 L C 1.226 178.265 176.870 0.281 0.000 1.376 192 L CA 1.042 55.999 54.840 0.196 0.000 1.240 192 L CB -0.428 41.819 42.059 0.313 0.000 1.487 192 L HN 0.781 nan 8.230 nan 0.000 0.419 193 G N -0.475 108.451 108.800 0.210 0.000 2.940 193 G HA2 0.436 4.396 3.960 -0.000 0.000 0.164 193 G HA3 0.436 4.396 3.960 -0.000 0.000 0.164 193 G C 0.834 175.913 174.900 0.298 0.000 1.326 193 G CA -0.074 45.169 45.100 0.239 0.000 1.020 193 G HN 0.361 nan 8.290 nan 0.000 0.586 194 G N -0.154 108.800 108.800 0.257 0.000 2.587 194 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 194 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 194 G C 1.745 176.835 174.900 0.317 0.000 1.240 194 G CA 1.313 46.603 45.100 0.318 0.000 0.794 194 G HN 0.312 nan 8.290 nan 0.000 0.580 195 L N 1.644 122.985 121.223 0.196 0.000 2.083 195 L HA 0.099 4.439 4.340 -0.000 0.000 0.209 195 L C 3.153 180.067 176.870 0.073 0.000 1.083 195 L CA 1.766 56.679 54.840 0.122 0.000 0.752 195 L CB -1.006 41.117 42.059 0.107 0.000 0.899 195 L HN 0.294 nan 8.230 nan 0.000 0.433 196 G N -0.654 108.202 108.800 0.093 0.000 2.491 196 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.218 196 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.218 196 G C 1.534 176.398 174.900 -0.061 0.000 1.180 196 G CA 1.176 46.300 45.100 0.040 0.000 0.774 196 G HN 0.629 nan 8.290 nan 0.000 0.562 197 H N 0.255 119.149 119.070 -0.294 0.000 2.491 197 H HA 0.084 4.640 4.556 -0.000 0.000 0.290 197 H C 2.282 177.249 175.328 -0.602 0.000 1.050 197 H CA 1.241 56.842 56.048 -0.744 0.000 1.309 197 H CB -0.651 28.360 29.762 -1.251 0.000 1.392 197 H HN 0.235 nan 8.280 nan 0.000 0.554 198 V N 1.667 121.121 119.914 -0.768 0.000 2.379 198 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 198 V C 3.218 179.218 176.094 -0.157 0.000 1.044 198 V CA 1.420 63.400 62.300 -0.533 0.000 1.036 198 V CB -1.131 30.567 31.823 -0.208 0.000 0.664 198 V HN 0.624 nan 8.190 nan 0.000 0.453 199 A N 0.269 123.063 122.820 -0.044 0.000 1.865 199 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 199 A C 2.404 179.988 177.584 -0.001 0.000 1.191 199 A CA 2.323 54.403 52.037 0.072 0.000 0.623 199 A CB -0.887 18.140 19.000 0.045 0.000 0.826 199 A HN 0.326 nan 8.150 nan 0.000 0.444 200 V N 0.347 120.191 119.914 -0.116 0.000 2.324 200 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 200 V C 2.461 178.470 176.094 -0.141 0.000 1.060 200 V CA 2.517 64.753 62.300 -0.108 0.000 1.042 200 V CB -0.787 30.945 31.823 -0.151 0.000 0.650 200 V HN 0.576 nan 8.190 nan 0.000 0.450 201 K N -0.872 119.366 120.400 -0.270 0.000 2.097 201 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 201 K C 2.084 178.462 176.600 -0.369 0.000 1.049 201 K CA 1.652 57.742 56.287 -0.328 0.000 0.933 201 K CB -0.313 31.901 32.500 -0.477 0.000 0.717 201 K HN 0.427 nan 8.250 nan 0.000 0.442 202 F N 1.013 120.816 119.950 -0.245 0.000 2.163 202 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 202 F C 2.594 177.980 175.800 -0.689 0.000 1.094 202 F CA 0.801 58.525 58.000 -0.460 0.000 1.290 202 F CB -0.354 38.475 39.000 -0.284 0.000 1.017 202 F HN 0.009 nan 8.300 nan 0.000 0.483 203 A N 0.351 123.131 122.820 -0.066 0.000 1.873 203 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 203 A C 2.263 179.845 177.584 -0.003 0.000 1.193 203 A CA 1.716 53.793 52.037 0.066 0.000 0.629 203 A CB -0.555 18.505 19.000 0.099 0.000 0.826 203 A HN 0.101 nan 8.150 nan 0.000 0.447 204 K N -0.103 120.265 120.400 -0.053 0.000 2.063 204 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 204 K C 2.226 178.781 176.600 -0.074 0.000 1.048 204 K CA 1.446 57.709 56.287 -0.040 0.000 0.928 204 K CB -1.116 31.359 32.500 -0.041 0.000 0.713 204 K HN 0.486 nan 8.250 nan 0.000 0.442 205 A N 0.557 123.259 122.820 -0.197 0.000 1.978 205 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 205 A C 1.893 179.421 177.584 -0.094 0.000 1.170 205 A CA 1.380 53.268 52.037 -0.248 0.000 0.636 205 A CB -0.676 18.085 19.000 -0.399 0.000 0.810 205 A HN 0.206 nan 8.150 nan 0.000 0.448 206 F N -0.932 119.064 119.950 0.077 0.000 2.558 206 F HA 0.292 4.819 4.527 -0.000 0.000 0.298 206 F C 1.953 177.769 175.800 0.026 0.000 1.119 206 F CA 0.344 58.371 58.000 0.045 0.000 1.451 206 F CB -0.624 38.365 39.000 -0.018 0.000 1.091 206 F HN 0.392 nan 8.300 nan 0.000 0.563 207 G N 0.043 108.940 108.800 0.162 0.000 2.141 207 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.195 207 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.195 207 G C 0.030 174.973 174.900 0.071 0.000 1.012 207 G CA 0.028 45.185 45.100 0.095 0.000 0.696 207 G HN 0.253 nan 8.290 nan 0.000 0.508 208 S N -0.213 115.538 115.700 0.084 0.000 2.585 208 S HA 0.551 5.021 4.470 -0.000 0.000 0.277 208 S C 0.373 174.970 174.600 -0.006 0.000 1.241 208 S CA -0.569 57.661 58.200 0.051 0.000 1.041 208 S CB 1.953 65.213 63.200 0.100 0.000 0.987 208 S HN 0.509 nan 8.310 nan 0.000 0.512 209 K N 1.961 122.304 120.400 -0.095 0.000 2.322 209 K HA 0.395 4.715 4.320 -0.000 0.000 0.283 209 K C -1.214 175.318 176.600 -0.113 0.000 1.042 209 K CA -0.238 55.917 56.287 -0.219 0.000 0.958 209 K CB 0.358 32.529 32.500 -0.549 0.000 0.984 209 K HN 0.356 nan 8.250 nan 0.000 0.473 210 V N 3.238 123.157 119.914 0.008 0.000 2.604 210 V HA 0.317 4.437 4.120 -0.000 0.000 0.305 210 V C -0.448 175.762 176.094 0.193 0.000 1.043 210 V CA -0.759 61.619 62.300 0.130 0.000 0.888 210 V CB 2.127 34.005 31.823 0.091 0.000 0.995 210 V HN 0.842 nan 8.190 nan 0.000 0.429 211 T N 3.609 118.285 114.554 0.203 0.000 2.807 211 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 211 T C -0.576 174.167 174.700 0.071 0.000 0.993 211 T CA -0.314 61.871 62.100 0.141 0.000 0.970 211 T CB 1.641 70.552 68.868 0.071 0.000 0.950 211 T HN 0.344 nan 8.240 nan 0.000 0.441 212 V N 4.826 124.778 119.914 0.062 0.000 2.398 212 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 212 V C -0.494 175.492 176.094 -0.180 0.000 1.026 212 V CA -0.733 61.573 62.300 0.011 0.000 0.868 212 V CB 1.262 33.185 31.823 0.168 0.000 0.982 212 V HN 0.720 nan 8.190 nan 0.000 0.443 213 I N 4.656 125.126 120.570 -0.168 0.000 2.355 213 I HA 0.553 4.723 4.170 -0.000 0.000 0.288 213 I C 0.182 176.164 176.117 -0.225 0.000 0.999 213 I CA 0.608 61.770 61.300 -0.230 0.000 1.163 213 I CB 1.714 39.633 38.000 -0.135 0.000 1.316 213 I HN 0.626 nan 8.210 nan 0.000 0.454 214 S N 2.613 118.107 115.700 -0.343 0.000 2.632 214 S HA 0.614 5.084 4.470 -0.000 0.000 0.289 214 S C 0.654 175.189 174.600 -0.108 0.000 1.115 214 S CA 0.043 58.132 58.200 -0.184 0.000 0.889 214 S CB 1.508 64.638 63.200 -0.115 0.000 1.116 214 S HN 0.704 nan 8.310 nan 0.000 0.486 215 T N -0.655 113.893 114.554 -0.010 0.000 3.023 215 T HA 0.308 4.658 4.350 -0.000 0.000 0.253 215 T C 0.112 174.854 174.700 0.070 0.000 1.038 215 T CA -0.125 61.986 62.100 0.017 0.000 0.962 215 T CB -0.026 68.851 68.868 0.015 0.000 1.018 215 T HN 0.296 nan 8.240 nan 0.000 0.521 216 S N 4.162 119.938 115.700 0.126 0.000 2.567 216 S HA 0.336 4.806 4.470 -0.000 0.000 0.262 216 S C -1.719 173.037 174.600 0.261 0.000 1.237 216 S CA -1.141 57.154 58.200 0.159 0.000 1.093 216 S CB 1.375 64.659 63.200 0.140 0.000 1.095 216 S HN 0.307 nan 8.310 nan 0.000 0.489 217 P HA -0.144 nan 4.420 nan 0.000 0.222 217 P C 1.158 178.517 177.300 0.098 0.000 1.142 217 P CA 0.956 64.212 63.100 0.260 0.000 0.788 217 P CB -0.045 31.756 31.700 0.169 0.000 0.767 218 S N -1.442 114.299 115.700 0.070 0.000 2.650 218 S HA 0.088 4.558 4.470 -0.000 0.000 0.219 218 S C 1.479 176.061 174.600 -0.030 0.000 0.960 218 S CA 0.099 58.300 58.200 0.000 0.000 0.925 218 S CB -0.569 62.635 63.200 0.006 0.000 0.775 218 S HN 0.181 nan 8.310 nan 0.000 0.525 219 K N 0.603 120.999 120.400 -0.008 0.000 2.355 219 K HA 0.236 4.556 4.320 -0.000 0.000 0.198 219 K C 1.754 178.136 176.600 -0.362 0.000 1.039 219 K CA -0.166 56.119 56.287 -0.003 0.000 1.075 219 K CB 0.155 32.809 32.500 0.256 0.000 0.870 219 K HN 0.350 nan 8.250 nan 0.000 0.540 220 K N 1.956 121.827 120.400 -0.881 0.000 2.000 220 K HA -0.236 4.084 4.320 -0.000 0.000 0.218 220 K C 1.597 177.781 176.600 -0.694 0.000 1.053 220 K CA 1.792 57.108 56.287 -1.619 0.000 0.946 220 K CB 0.123 31.975 32.500 -1.080 0.000 0.723 220 K HN -0.036 nan 8.250 nan 0.000 0.446 221 E N 0.774 120.741 120.200 -0.388 0.000 2.086 221 E HA -0.243 4.106 4.350 -0.000 0.000 0.200 221 E C 2.034 178.499 176.600 -0.226 0.000 1.012 221 E CA 1.756 58.013 56.400 -0.238 0.000 0.812 221 E CB -0.269 29.332 29.700 -0.165 0.000 0.743 221 E HN 0.499 nan 8.360 nan 0.000 0.453 222 E N 0.411 120.474 120.200 -0.228 0.000 2.118 222 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 222 E C 2.014 178.384 176.600 -0.383 0.000 0.992 222 E CA 1.008 57.224 56.400 -0.306 0.000 0.804 222 E CB -0.110 29.467 29.700 -0.206 0.000 0.741 222 E HN 0.240 nan 8.360 nan 0.000 0.458 223 A N 0.855 123.586 122.820 -0.148 0.000 1.898 223 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 223 A C 2.143 179.774 177.584 0.079 0.000 1.181 223 A CA 1.053 53.163 52.037 0.123 0.000 0.620 223 A CB -0.457 18.719 19.000 0.294 0.000 0.819 223 A HN 0.106 nan 8.150 nan 0.000 0.442 224 L N -1.245 119.960 121.223 -0.030 0.000 2.049 224 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 224 L C 2.411 179.261 176.870 -0.034 0.000 1.074 224 L CA 1.559 56.399 54.840 -0.000 0.000 0.749 224 L CB -0.288 41.756 42.059 -0.025 0.000 0.907 224 L HN 0.230 nan 8.230 nan 0.000 0.439 225 K N -0.434 119.909 120.400 -0.095 0.000 2.314 225 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 225 K C 1.418 177.939 176.600 -0.132 0.000 1.045 225 K CA 0.809 57.037 56.287 -0.098 0.000 0.988 225 K CB 0.072 32.511 32.500 -0.103 0.000 0.783 225 K HN 0.357 nan 8.250 nan 0.000 0.484 226 N N -0.818 117.737 118.700 -0.241 0.000 2.463 226 N HA 0.132 4.872 4.740 -0.000 0.000 0.183 226 N C 0.877 176.279 175.510 -0.179 0.000 1.064 226 N CA 0.158 53.022 53.050 -0.309 0.000 0.879 226 N CB 0.351 38.496 38.487 -0.571 0.000 1.148 226 N HN 0.005 nan 8.380 nan 0.000 0.451 227 F N 0.292 120.218 119.950 -0.041 0.000 2.749 227 F HA 0.281 4.808 4.527 -0.000 0.000 0.300 227 F C 1.594 177.373 175.800 -0.036 0.000 1.103 227 F CA -0.197 57.772 58.000 -0.052 0.000 1.342 227 F CB 0.783 39.749 39.000 -0.056 0.000 1.098 227 F HN 0.022 nan 8.300 nan 0.000 0.586 228 G N 1.436 110.308 108.800 0.119 0.000 2.155 228 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 228 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 228 G C 0.343 175.294 174.900 0.084 0.000 0.983 228 G CA -0.028 45.115 45.100 0.071 0.000 0.676 228 G HN 0.586 nan 8.290 nan 0.000 0.528 229 A N -0.001 122.898 122.820 0.132 0.000 2.540 229 A HA 0.441 4.761 4.320 -0.000 0.000 0.239 229 A C 1.223 178.874 177.584 0.111 0.000 1.061 229 A CA 0.895 53.014 52.037 0.137 0.000 0.758 229 A CB 0.266 19.388 19.000 0.204 0.000 0.991 229 A HN 0.354 nan 8.150 nan 0.000 0.502 230 D N 0.113 120.571 120.400 0.098 0.000 2.347 230 D HA 0.058 4.698 4.640 -0.000 0.000 0.213 230 D C 0.309 176.680 176.300 0.119 0.000 0.985 230 D CA 1.321 55.369 54.000 0.081 0.000 0.879 230 D CB 0.374 41.195 40.800 0.034 0.000 0.919 230 D HN 0.415 nan 8.370 nan 0.000 0.526 231 S N -0.621 115.177 115.700 0.163 0.000 2.537 231 S HA 0.451 4.921 4.470 -0.000 0.000 0.271 231 S C -2.040 172.702 174.600 0.236 0.000 1.148 231 S CA -0.765 57.543 58.200 0.180 0.000 0.868 231 S CB 1.277 64.576 63.200 0.164 0.000 1.115 231 S HN 0.015 nan 8.310 nan 0.000 0.461 232 F N 4.290 124.275 119.950 0.059 0.000 2.518 232 F HA 0.739 5.266 4.527 -0.000 0.000 0.323 232 F C -1.567 174.259 175.800 0.043 0.000 1.129 232 F CA -0.617 57.416 58.000 0.055 0.000 0.920 232 F CB 1.158 40.190 39.000 0.053 0.000 1.160 232 F HN 0.530 nan 8.300 nan 0.000 0.440 233 L N 6.635 127.581 121.223 -0.462 0.000 2.385 233 L HA 0.562 4.902 4.340 -0.000 0.000 0.273 233 L C -1.024 175.585 176.870 -0.435 0.000 0.990 233 L CA -1.320 53.343 54.840 -0.294 0.000 0.821 233 L CB 2.067 44.026 42.059 -0.166 0.000 1.279 233 L HN 0.259 nan 8.230 nan 0.000 0.412 234 V N 1.789 121.587 119.914 -0.194 0.000 2.368 234 V HA 0.021 4.141 4.120 -0.000 0.000 0.266 234 V C 1.275 177.318 176.094 -0.084 0.000 1.045 234 V CA 0.162 62.391 62.300 -0.120 0.000 0.899 234 V CB 1.269 33.103 31.823 0.018 0.000 1.006 234 V HN 1.029 nan 8.190 nan 0.000 0.470 235 S N 5.082 120.726 115.700 -0.094 0.000 2.465 235 S HA -0.219 4.251 4.470 -0.000 0.000 0.241 235 S C 1.722 176.309 174.600 -0.021 0.000 1.000 235 S CA 1.258 59.424 58.200 -0.056 0.000 0.964 235 S CB -0.312 62.859 63.200 -0.048 0.000 0.763 235 S HN 0.840 nan 8.310 nan 0.000 0.512 236 R N 1.297 121.791 120.500 -0.010 0.000 2.276 236 R HA 0.086 4.426 4.340 -0.000 0.000 0.196 236 R C -0.376 175.930 176.300 0.010 0.000 0.961 236 R CA 0.759 56.863 56.100 0.006 0.000 1.024 236 R CB -0.302 30.008 30.300 0.015 0.000 0.940 236 R HN 0.302 nan 8.270 nan 0.000 0.480 237 D N 1.593 121.997 120.400 0.007 0.000 2.479 237 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 237 D C 0.533 176.838 176.300 0.008 0.000 1.131 237 D CA -0.265 53.743 54.000 0.013 0.000 0.916 237 D CB 1.341 42.154 40.800 0.021 0.000 1.022 237 D HN -0.019 nan 8.370 nan 0.000 0.515 238 Q N 2.283 122.089 119.800 0.010 0.000 2.096 238 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 238 Q C 1.495 177.501 176.000 0.010 0.000 0.982 238 Q CA 1.160 56.969 55.803 0.009 0.000 0.850 238 Q CB -0.140 28.605 28.738 0.012 0.000 0.901 238 Q HN 0.722 nan 8.270 nan 0.000 0.422 239 E N 0.413 120.621 120.200 0.013 0.000 2.118 239 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 239 E C 2.023 178.632 176.600 0.014 0.000 0.992 239 E CA 1.217 57.626 56.400 0.015 0.000 0.804 239 E CB 0.090 29.801 29.700 0.017 0.000 0.741 239 E HN 0.418 nan 8.360 nan 0.000 0.458 240 Q N -0.682 119.127 119.800 0.014 0.000 2.049 240 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 240 Q C 2.182 178.183 176.000 0.002 0.000 0.971 240 Q CA 1.139 56.951 55.803 0.014 0.000 0.833 240 Q CB 0.054 28.803 28.738 0.019 0.000 0.896 240 Q HN 0.296 nan 8.270 nan 0.000 0.434 241 M N 0.559 120.155 119.600 -0.007 0.000 2.084 241 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 241 M C 2.289 178.583 176.300 -0.009 0.000 1.072 241 M CA 1.921 57.211 55.300 -0.017 0.000 1.107 241 M CB -1.410 31.179 32.600 -0.017 0.000 1.299 241 M HN 0.383 nan 8.290 nan 0.000 0.413 242 Q N -0.028 119.773 119.800 0.001 0.000 2.217 242 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 242 Q C 1.777 177.780 176.000 0.005 0.000 0.988 242 Q CA 2.162 57.969 55.803 0.006 0.000 0.878 242 Q CB -0.123 28.622 28.738 0.011 0.000 0.909 242 Q HN 0.511 nan 8.270 nan 0.000 0.424 243 A N 0.340 123.163 122.820 0.006 0.000 1.969 243 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 243 A C 2.021 179.606 177.584 0.002 0.000 1.169 243 A CA 1.284 53.326 52.037 0.008 0.000 0.635 243 A CB -0.504 18.504 19.000 0.014 0.000 0.810 243 A HN 0.518 nan 8.150 nan 0.000 0.445 244 A N -0.527 122.288 122.820 -0.009 0.000 2.370 244 A HA 0.617 4.937 4.320 -0.000 0.000 0.238 244 A C 1.074 178.636 177.584 -0.038 0.000 1.289 244 A CA 0.422 52.442 52.037 -0.029 0.000 0.885 244 A CB -1.061 17.912 19.000 -0.045 0.000 0.961 244 A HN 0.960 nan 8.150 nan 0.000 0.499 245 A N -0.196 122.613 122.820 -0.017 0.000 2.567 245 A HA 0.418 4.738 4.320 -0.000 0.000 0.240 245 A C 1.518 179.093 177.584 -0.016 0.000 1.053 245 A CA 0.597 52.627 52.037 -0.011 0.000 0.755 245 A CB -0.762 18.240 19.000 0.003 0.000 0.978 245 A HN 1.990 nan 8.150 nan 0.000 0.507 246 G N 2.314 111.105 108.800 -0.015 0.000 2.323 246 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.292 246 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.292 246 G C 0.644 175.525 174.900 -0.031 0.000 1.040 246 G CA 1.342 46.434 45.100 -0.013 0.000 0.942 246 G HN 2.100 nan 8.290 nan 0.000 0.506 247 T N -2.932 111.575 114.554 -0.079 0.000 2.985 247 T HA 0.525 4.875 4.350 -0.000 0.000 0.254 247 T C 0.865 175.425 174.700 -0.234 0.000 1.021 247 T CA 0.098 62.114 62.100 -0.140 0.000 0.957 247 T CB 0.424 69.167 68.868 -0.207 0.000 1.047 247 T HN 0.420 nan 8.240 nan 0.000 0.511 248 L N 1.966 123.088 121.223 -0.168 0.000 2.307 248 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 248 L C 0.516 177.380 176.870 -0.011 0.000 1.023 248 L CA -0.891 53.878 54.840 -0.119 0.000 0.810 248 L CB 1.548 43.538 42.059 -0.115 0.000 1.231 248 L HN -0.030 nan 8.230 nan 0.000 0.423 249 D N 2.078 122.502 120.400 0.040 0.000 2.194 249 D HA 0.055 4.695 4.640 -0.000 0.000 0.204 249 D C 0.741 177.063 176.300 0.037 0.000 0.964 249 D CA 0.808 54.837 54.000 0.048 0.000 0.846 249 D CB 0.728 41.566 40.800 0.063 0.000 0.962 249 D HN 0.714 nan 8.370 nan 0.000 0.490 250 G N -0.222 108.595 108.800 0.030 0.000 2.677 250 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 250 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 250 G C -1.549 173.347 174.900 -0.006 0.000 1.435 250 G CA -0.588 44.516 45.100 0.008 0.000 0.826 250 G HN -0.005 nan 8.290 nan 0.000 0.491 251 I N 0.740 121.287 120.570 -0.038 0.000 2.619 251 I HA 0.363 4.532 4.170 -0.000 0.000 0.292 251 I C -0.952 175.130 176.117 -0.057 0.000 1.100 251 I CA -0.918 60.355 61.300 -0.044 0.000 1.043 251 I CB 2.412 40.369 38.000 -0.071 0.000 1.239 251 I HN 0.152 nan 8.210 nan 0.000 0.420 252 I N 4.526 125.077 120.570 -0.031 0.000 2.330 252 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 252 I C -0.389 175.712 176.117 -0.027 0.000 1.001 252 I CA -0.205 61.079 61.300 -0.026 0.000 1.193 252 I CB 1.183 39.188 38.000 0.008 0.000 1.345 252 I HN 0.482 nan 8.210 nan 0.000 0.461 253 D N 4.992 125.372 120.400 -0.032 0.000 2.373 253 D HA 0.177 4.817 4.640 -0.000 0.000 0.227 253 D C 1.019 177.308 176.300 -0.017 0.000 1.091 253 D CA -0.070 53.917 54.000 -0.023 0.000 0.840 253 D CB 1.380 42.188 40.800 0.014 0.000 1.060 253 D HN 0.646 nan 8.370 nan 0.000 0.502 254 T N -0.023 114.512 114.554 -0.033 0.000 3.069 254 T HA 0.108 4.457 4.350 -0.000 0.000 0.252 254 T C 0.864 175.531 174.700 -0.055 0.000 1.053 254 T CA -0.247 61.845 62.100 -0.014 0.000 0.964 254 T CB -0.073 68.804 68.868 0.016 0.000 1.005 254 T HN 0.085 nan 8.240 nan 0.000 0.532 255 V N 4.139 123.957 119.914 -0.160 0.000 2.625 255 V HA 0.023 4.143 4.120 -0.000 0.000 0.305 255 V C 1.643 177.648 176.094 -0.149 0.000 1.055 255 V CA 0.843 62.976 62.300 -0.277 0.000 1.209 255 V CB 0.211 31.551 31.823 -0.805 0.000 0.877 255 V HN 0.767 nan 8.190 nan 0.000 0.489 256 S N 2.839 118.460 115.700 -0.131 0.000 2.631 256 S HA 0.483 4.953 4.470 -0.000 0.000 0.217 256 S C 0.449 175.076 174.600 0.046 0.000 0.958 256 S CA 0.234 58.392 58.200 -0.069 0.000 0.920 256 S CB 0.129 63.060 63.200 -0.449 0.000 0.776 256 S HN 1.131 nan 8.310 nan 0.000 0.517 257 A N 0.453 123.292 122.820 0.033 0.000 2.532 257 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 257 A C -0.364 177.338 177.584 0.197 0.000 1.143 257 A CA -0.754 51.346 52.037 0.105 0.000 0.728 257 A CB 0.956 20.004 19.000 0.079 0.000 1.317 257 A HN 0.196 nan 8.150 nan 0.000 0.414 258 V N 3.144 123.160 119.914 0.170 0.000 2.763 258 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 258 V C 0.116 176.350 176.094 0.233 0.000 1.059 258 V CA 0.722 63.123 62.300 0.168 0.000 1.138 258 V CB 0.140 32.009 31.823 0.076 0.000 0.940 258 V HN 1.090 nan 8.190 nan 0.000 0.489 259 H N 2.893 121.960 119.070 -0.006 0.000 3.042 259 H HA 0.497 5.053 4.556 -0.000 0.000 0.346 259 H C -3.181 172.132 175.328 -0.025 0.000 1.294 259 H CA -2.597 53.443 56.048 -0.014 0.000 1.141 259 H CB 0.981 30.729 29.762 -0.023 0.000 1.872 259 H HN 0.352 nan 8.280 nan 0.000 0.541 260 P HA 0.155 nan 4.420 nan 0.000 0.267 260 P C 0.827 178.020 177.300 -0.178 0.000 1.209 260 P CA -0.193 62.851 63.100 -0.093 0.000 0.763 260 P CB 1.063 32.754 31.700 -0.015 0.000 0.816 261 L N 2.258 123.359 121.223 -0.203 0.000 2.253 261 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 261 L C 2.058 178.806 176.870 -0.203 0.000 1.078 261 L CA 0.213 54.875 54.840 -0.296 0.000 0.805 261 L CB -0.498 41.389 42.059 -0.287 0.000 0.963 261 L HN 0.331 nan 8.230 nan 0.000 0.459 262 L N 1.408 122.646 121.223 0.023 0.000 2.010 262 L HA -0.198 4.142 4.340 -0.000 0.000 0.219 262 L C -0.451 176.472 176.870 0.088 0.000 1.077 262 L CA 2.494 57.428 54.840 0.157 0.000 0.773 262 L CB -1.440 40.686 42.059 0.111 0.000 0.892 262 L HN 0.093 nan 8.230 nan 0.000 0.436 263 P HA -0.167 nan 4.420 nan 0.000 0.216 263 P C 2.028 179.308 177.300 -0.033 0.000 1.150 263 P CA 1.429 64.529 63.100 -0.001 0.000 0.837 263 P CB -0.037 31.656 31.700 -0.011 0.000 0.786 264 L N -2.845 118.308 121.223 -0.115 0.000 2.027 264 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 264 L C 2.323 179.107 176.870 -0.144 0.000 1.074 264 L CA 1.333 56.066 54.840 -0.178 0.000 0.745 264 L CB -1.004 40.874 42.059 -0.302 0.000 0.898 264 L HN -0.086 nan 8.230 nan 0.000 0.433 265 F N 0.821 120.749 119.950 -0.036 0.000 2.126 265 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 265 F C 2.583 178.357 175.800 -0.042 0.000 1.096 265 F CA 1.299 59.272 58.000 -0.045 0.000 1.255 265 F CB -1.523 37.448 39.000 -0.049 0.000 0.997 265 F HN 0.034 nan 8.300 nan 0.000 0.479 266 G N -0.113 108.782 108.800 0.158 0.000 2.499 266 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.221 266 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.221 266 G C 1.581 176.502 174.900 0.034 0.000 1.109 266 G CA 0.883 46.029 45.100 0.078 0.000 0.749 266 G HN 0.393 nan 8.290 nan 0.000 0.568 267 L N -0.630 120.601 121.223 0.013 0.000 2.529 267 L HA 0.300 4.640 4.340 -0.000 0.000 0.223 267 L C 0.301 177.156 176.870 -0.024 0.000 1.113 267 L CA -0.564 54.260 54.840 -0.026 0.000 0.861 267 L CB 0.012 42.037 42.059 -0.057 0.000 1.012 267 L HN 0.032 nan 8.230 nan 0.000 0.461 268 L N 0.589 121.824 121.223 0.020 0.000 2.349 268 L HA 0.154 4.494 4.340 -0.000 0.000 0.275 268 L C 0.646 177.531 176.870 0.024 0.000 1.115 268 L CA 0.521 55.379 54.840 0.030 0.000 0.820 268 L CB 0.510 42.623 42.059 0.091 0.000 1.135 268 L HN -0.016 nan 8.230 nan 0.000 0.445 269 K N 0.690 121.102 120.400 0.020 0.000 2.136 269 K HA 0.220 4.540 4.320 -0.000 0.000 0.237 269 K C 0.284 176.914 176.600 0.050 0.000 1.048 269 K CA -0.514 55.788 56.287 0.026 0.000 0.880 269 K CB 0.379 32.895 32.500 0.027 0.000 1.105 269 K HN 0.578 nan 8.250 nan 0.000 0.507 270 S N 0.134 115.875 115.700 0.068 0.000 2.572 270 S HA -0.014 4.456 4.470 -0.000 0.000 0.279 270 S C -0.267 174.487 174.600 0.257 0.000 1.341 270 S CA 0.217 58.505 58.200 0.147 0.000 1.043 270 S CB -0.144 63.163 63.200 0.178 0.000 0.887 270 S HN 0.726 nan 8.310 nan 0.000 0.516 271 H N -0.207 118.842 119.070 -0.034 0.000 3.179 271 H HA -0.145 4.411 4.556 -0.000 0.000 0.250 271 H C 0.785 176.109 175.328 -0.006 0.000 1.142 271 H CA 1.005 57.038 56.048 -0.024 0.000 1.165 271 H CB -2.093 27.657 29.762 -0.019 0.000 1.253 271 H HN 0.746 nan 8.280 nan 0.000 0.325 272 G N 0.429 109.281 108.800 0.086 0.000 2.664 272 G HA2 0.384 4.344 3.960 -0.000 0.000 0.242 272 G HA3 0.384 4.344 3.960 -0.000 0.000 0.242 272 G C -0.162 174.769 174.900 0.050 0.000 1.225 272 G CA -0.529 44.610 45.100 0.065 0.000 0.849 272 G HN 0.275 nan 8.290 nan 0.000 0.581 273 K N -0.103 120.313 120.400 0.027 0.000 2.345 273 K HA 0.410 4.730 4.320 -0.000 0.000 0.255 273 K C -1.370 175.195 176.600 -0.058 0.000 0.934 273 K CA -0.856 55.419 56.287 -0.019 0.000 0.801 273 K CB 2.492 34.954 32.500 -0.063 0.000 1.137 273 K HN 0.252 nan 8.250 nan 0.000 0.424 274 L N 4.479 125.670 121.223 -0.054 0.000 2.276 274 L HA 0.383 4.723 4.340 -0.000 0.000 0.286 274 L C -1.149 175.616 176.870 -0.176 0.000 1.024 274 L CA -0.569 54.207 54.840 -0.107 0.000 0.826 274 L CB 0.696 42.681 42.059 -0.123 0.000 1.211 274 L HN 0.512 nan 8.230 nan 0.000 0.422 275 I N 6.701 127.144 120.570 -0.211 0.000 2.297 275 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 275 I C -0.050 175.990 176.117 -0.128 0.000 1.033 275 I CA -0.416 60.731 61.300 -0.256 0.000 1.253 275 I CB 0.899 38.715 38.000 -0.307 0.000 1.396 275 I HN 0.531 nan 8.210 nan 0.000 0.476 276 L N 6.460 127.625 121.223 -0.097 0.000 2.319 276 L HA 0.280 4.620 4.340 -0.000 0.000 0.280 276 L C 0.996 177.853 176.870 -0.020 0.000 1.099 276 L CA 0.014 54.829 54.840 -0.041 0.000 0.828 276 L CB 1.832 43.873 42.059 -0.031 0.000 1.150 276 L HN 0.413 nan 8.230 nan 0.000 0.442 277 V N 2.205 122.119 119.914 0.000 0.000 3.431 277 V HA 0.227 4.347 4.120 -0.000 0.000 0.255 277 V C 1.110 177.222 176.094 0.029 0.000 1.403 277 V CA 0.548 62.858 62.300 0.016 0.000 1.101 277 V CB 1.189 33.027 31.823 0.025 0.000 0.891 277 V HN 0.843 nan 8.190 nan 0.000 0.446 278 G N 0.177 108.996 108.800 0.033 0.000 2.606 278 G HA2 0.497 4.457 3.960 -0.000 0.000 0.252 278 G HA3 0.497 4.457 3.960 -0.000 0.000 0.252 278 G C -0.204 174.726 174.900 0.050 0.000 1.206 278 G CA 0.433 45.565 45.100 0.052 0.000 0.861 278 G HN 0.752 nan 8.290 nan 0.000 0.561 279 A N 1.995 124.865 122.820 0.084 0.000 2.709 279 A HA 0.682 5.002 4.320 -0.000 0.000 0.332 279 A C -2.542 175.101 177.584 0.099 0.000 1.241 279 A CA -1.214 50.846 52.037 0.038 0.000 0.782 279 A CB 1.198 20.163 19.000 -0.059 0.000 1.109 279 A HN 0.454 nan 8.150 nan 0.000 0.472 280 P HA 0.117 nan 4.420 nan 0.000 0.272 280 P C 0.870 178.265 177.300 0.160 0.000 1.223 280 P CA -0.186 62.984 63.100 0.117 0.000 0.784 280 P CB 0.745 32.515 31.700 0.117 0.000 0.923 281 E N 1.655 121.938 120.200 0.139 0.000 2.338 281 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 281 E C -0.094 176.576 176.600 0.117 0.000 1.007 281 E CA 0.953 57.448 56.400 0.159 0.000 0.849 281 E CB -0.035 29.695 29.700 0.051 0.000 0.774 281 E HN 0.382 nan 8.360 nan 0.000 0.506 282 K N 1.162 121.611 120.400 0.081 0.000 2.352 282 K HA 0.390 4.710 4.320 -0.000 0.000 0.240 282 K C -2.548 174.072 176.600 0.033 0.000 1.017 282 K CA -2.579 53.739 56.287 0.052 0.000 0.851 282 K CB 1.374 33.902 32.500 0.046 0.000 1.261 282 K HN -0.075 nan 8.250 nan 0.000 0.451 283 P HA 0.076 nan 4.420 nan 0.000 0.269 283 P C -0.744 176.555 177.300 -0.002 0.000 1.209 283 P CA -0.000 63.103 63.100 0.006 0.000 0.776 283 P CB 0.629 32.334 31.700 0.008 0.000 0.876 284 L N 1.110 122.322 121.223 -0.019 0.000 2.387 284 L HA 0.346 4.686 4.340 -0.000 0.000 0.266 284 L C 1.008 177.858 176.870 -0.033 0.000 1.059 284 L CA -0.701 54.109 54.840 -0.050 0.000 0.801 284 L CB 0.663 42.668 42.059 -0.090 0.000 1.223 284 L HN 0.394 nan 8.230 nan 0.000 0.456 285 E N 1.601 121.773 120.200 -0.045 0.000 2.081 285 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 285 E C -1.350 175.264 176.600 0.023 0.000 0.986 285 E CA -0.642 55.753 56.400 -0.010 0.000 0.796 285 E CB 1.281 30.974 29.700 -0.011 0.000 1.085 285 E HN 0.196 nan 8.360 nan 0.000 0.398 286 L N 7.122 128.373 121.223 0.048 0.000 2.294 286 L HA 0.472 4.812 4.340 -0.000 0.000 0.283 286 L C -2.493 174.420 176.870 0.071 0.000 1.015 286 L CA -1.849 53.051 54.840 0.100 0.000 0.831 286 L CB 1.110 43.219 42.059 0.083 0.000 1.217 286 L HN 0.352 nan 8.230 nan 0.000 0.420 287 P HA 0.371 nan 4.420 nan 0.000 0.284 287 P C 0.511 177.806 177.300 -0.009 0.000 1.343 287 P CA -0.354 62.776 63.100 0.051 0.000 0.826 287 P CB 1.514 33.264 31.700 0.084 0.000 0.956 288 A N 3.245 126.065 122.820 0.000 0.000 1.940 288 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 288 A C 1.735 179.303 177.584 -0.026 0.000 1.190 288 A CA 1.483 53.504 52.037 -0.028 0.000 0.647 288 A CB -1.556 17.449 19.000 0.009 0.000 0.821 288 A HN 0.493 nan 8.150 nan 0.000 0.457 289 F N 1.132 121.012 119.950 -0.117 0.000 2.307 289 F HA -0.111 4.416 4.527 -0.000 0.000 0.301 289 F C 2.461 178.156 175.800 -0.174 0.000 1.076 289 F CA 1.307 59.236 58.000 -0.117 0.000 1.383 289 F CB -0.244 38.711 39.000 -0.075 0.000 1.055 289 F HN 0.197 nan 8.300 nan 0.000 0.526 290 S N -0.206 115.355 115.700 -0.232 0.000 2.428 290 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 290 S C 1.824 176.002 174.600 -0.703 0.000 1.014 290 S CA 0.794 58.710 58.200 -0.473 0.000 0.957 290 S CB -0.126 62.734 63.200 -0.567 0.000 0.784 290 S HN 0.202 nan 8.310 nan 0.000 0.499 291 L N 1.089 121.950 121.223 -0.603 0.000 2.130 291 L HA 0.256 4.596 4.340 -0.000 0.000 0.200 291 L C 1.942 178.588 176.870 -0.372 0.000 1.075 291 L CA 1.218 55.761 54.840 -0.495 0.000 0.768 291 L CB -0.690 41.158 42.059 -0.352 0.000 0.933 291 L HN 0.256 nan 8.230 nan 0.000 0.451 292 I N -0.192 120.182 120.570 -0.328 0.000 2.264 292 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 292 I C 1.172 177.039 176.117 -0.416 0.000 1.111 292 I CA 0.733 61.857 61.300 -0.293 0.000 1.382 292 I CB -0.446 37.453 38.000 -0.168 0.000 1.060 292 I HN 0.159 nan 8.210 nan 0.000 0.418 293 A N 1.076 123.506 122.820 -0.651 0.000 2.527 293 A HA 0.509 4.829 4.320 -0.000 0.000 0.313 293 A C 1.034 178.391 177.584 -0.378 0.000 1.410 293 A CA 0.480 52.134 52.037 -0.639 0.000 1.060 293 A CB -0.556 17.851 19.000 -0.988 0.000 1.137 293 A HN 0.635 nan 8.150 nan 0.000 0.542 294 G N 1.539 110.176 108.800 -0.273 0.000 2.211 294 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.201 294 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.201 294 G C 0.462 175.164 174.900 -0.329 0.000 0.997 294 G CA 0.157 45.137 45.100 -0.200 0.000 0.652 294 G HN 1.628 nan 8.290 nan 0.000 0.500 295 R N 0.092 120.380 120.500 -0.354 0.000 3.264 295 R HA -0.178 4.162 4.340 -0.000 0.000 0.251 295 R C 0.216 176.290 176.300 -0.377 0.000 0.971 295 R CA 1.598 57.456 56.100 -0.403 0.000 0.658 295 R CB -1.568 28.390 30.300 -0.570 0.000 1.095 295 R HN 0.639 nan 8.270 nan 0.000 0.443 296 K N 0.553 120.788 120.400 -0.274 0.000 2.109 296 K HA 0.578 4.898 4.320 -0.000 0.000 0.243 296 K C 0.275 176.798 176.600 -0.129 0.000 1.006 296 K CA -0.475 55.710 56.287 -0.169 0.000 0.917 296 K CB 0.788 33.202 32.500 -0.143 0.000 1.081 296 K HN 0.298 nan 8.250 nan 0.000 0.468 297 I N -2.931 117.619 120.570 -0.033 0.000 2.969 297 I HA 0.467 4.637 4.170 -0.000 0.000 0.307 297 I C -1.298 174.855 176.117 0.060 0.000 1.149 297 I CA -0.886 60.411 61.300 -0.006 0.000 1.008 297 I CB 2.114 40.114 38.000 0.000 0.000 1.232 297 I HN 0.193 nan 8.210 nan 0.000 0.435 298 V N 4.137 124.086 119.914 0.057 0.000 2.444 298 V HA 0.926 5.046 4.120 -0.000 0.000 0.294 298 V C 0.236 176.320 176.094 -0.017 0.000 1.022 298 V CA -0.076 62.258 62.300 0.055 0.000 0.850 298 V CB 0.751 32.651 31.823 0.129 0.000 0.992 298 V HN 1.152 nan 8.190 nan 0.000 0.426 299 A N 3.542 126.299 122.820 -0.106 0.000 2.430 299 A HA 1.021 5.341 4.320 -0.000 0.000 0.300 299 A C 0.020 177.543 177.584 -0.102 0.000 1.124 299 A CA -0.258 51.719 52.037 -0.100 0.000 0.766 299 A CB 2.004 20.884 19.000 -0.201 0.000 1.328 299 A HN 1.063 nan 8.150 nan 0.000 0.424 300 G N -0.706 108.084 108.800 -0.016 0.000 2.498 300 G HA2 0.594 4.554 3.960 -0.000 0.000 0.312 300 G HA3 0.594 4.554 3.960 -0.000 0.000 0.312 300 G C -0.873 174.073 174.900 0.076 0.000 1.230 300 G CA -0.112 44.990 45.100 0.003 0.000 0.968 300 G HN 1.205 nan 8.290 nan 0.000 0.481 301 S N -0.971 114.782 115.700 0.088 0.000 2.536 301 S HA 0.762 5.232 4.470 -0.000 0.000 0.271 301 S C -0.294 174.375 174.600 0.115 0.000 1.134 301 S CA -0.170 58.128 58.200 0.164 0.000 0.897 301 S CB 1.607 64.926 63.200 0.198 0.000 1.094 301 S HN 1.376 nan 8.310 nan 0.000 0.473 302 G N 3.787 112.667 108.800 0.133 0.000 2.557 302 G HA2 0.589 4.549 3.960 -0.000 0.000 0.310 302 G HA3 0.589 4.549 3.960 -0.000 0.000 0.310 302 G C 0.473 175.304 174.900 -0.115 0.000 1.328 302 G CA -0.390 44.701 45.100 -0.015 0.000 0.945 302 G HN 1.454 nan 8.290 nan 0.000 0.494 303 I N 0.570 121.092 120.570 -0.081 0.000 4.908 303 I HA -0.237 3.933 4.170 -0.000 0.000 0.038 303 I C 0.604 176.658 176.117 -0.103 0.000 0.635 303 I CA 1.163 62.407 61.300 -0.094 0.000 0.214 303 I CB -0.951 36.971 38.000 -0.129 0.000 0.324 303 I HN 1.151 nan 8.210 nan 0.000 0.153 304 G N -0.678 108.041 108.800 -0.136 0.000 2.646 304 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 304 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 304 G C -0.485 174.338 174.900 -0.128 0.000 1.445 304 G CA -0.275 44.755 45.100 -0.117 0.000 0.814 304 G HN 1.255 nan 8.290 nan 0.000 0.495 305 G N -0.415 108.326 108.800 -0.099 0.000 2.634 305 G HA2 0.409 4.369 3.960 -0.000 0.000 0.255 305 G HA3 0.409 4.369 3.960 -0.000 0.000 0.255 305 G C 1.237 176.092 174.900 -0.076 0.000 1.205 305 G CA -0.430 44.621 45.100 -0.081 0.000 0.884 305 G HN 0.411 nan 8.290 nan 0.000 0.549 306 M N 0.122 119.663 119.600 -0.098 0.000 2.080 306 M HA -0.069 4.411 4.480 -0.000 0.000 0.260 306 M C 2.323 178.560 176.300 -0.104 0.000 1.068 306 M CA 1.413 56.639 55.300 -0.123 0.000 1.109 306 M CB -1.170 31.277 32.600 -0.255 0.000 1.342 306 M HN 0.790 nan 8.290 nan 0.000 0.405 307 K N 0.473 120.815 120.400 -0.098 0.000 2.001 307 K HA -0.244 4.076 4.320 -0.000 0.000 0.214 307 K C 2.011 178.576 176.600 -0.058 0.000 1.050 307 K CA 2.136 58.381 56.287 -0.071 0.000 0.934 307 K CB -0.257 32.210 32.500 -0.055 0.000 0.718 307 K HN 0.367 nan 8.250 nan 0.000 0.443 308 E N -0.518 119.654 120.200 -0.047 0.000 2.110 308 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 308 E C 1.646 178.175 176.600 -0.119 0.000 0.988 308 E CA 1.720 58.096 56.400 -0.041 0.000 0.804 308 E CB -0.000 29.705 29.700 0.010 0.000 0.745 308 E HN 0.386 nan 8.360 nan 0.000 0.458 309 T N 0.620 115.107 114.554 -0.112 0.000 2.737 309 T HA -0.248 4.102 4.350 -0.000 0.000 0.269 309 T C 1.762 176.372 174.700 -0.150 0.000 1.040 309 T CA 1.713 63.730 62.100 -0.139 0.000 1.142 309 T CB -0.236 68.583 68.868 -0.082 0.000 0.861 309 T HN 0.184 nan 8.240 nan 0.000 0.456 310 Q N 1.019 120.754 119.800 -0.109 0.000 2.083 310 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 310 Q C 2.077 178.022 176.000 -0.093 0.000 0.969 310 Q CA 1.527 57.275 55.803 -0.092 0.000 0.838 310 Q CB -0.178 28.523 28.738 -0.061 0.000 0.900 310 Q HN 0.586 nan 8.270 nan 0.000 0.436 311 E N -0.500 119.649 120.200 -0.086 0.000 2.204 311 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 311 E C 1.743 178.272 176.600 -0.118 0.000 0.990 311 E CA 1.086 57.461 56.400 -0.042 0.000 0.821 311 E CB -0.158 29.546 29.700 0.007 0.000 0.750 311 E HN 0.393 nan 8.360 nan 0.000 0.477 312 M N 0.677 120.050 119.600 -0.379 0.000 2.123 312 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 312 M C 2.221 178.418 176.300 -0.171 0.000 1.069 312 M CA 1.392 56.281 55.300 -0.685 0.000 1.133 312 M CB -0.285 31.743 32.600 -0.954 0.000 1.356 312 M HN 0.173 nan 8.290 nan 0.000 0.415 313 I N 0.636 121.114 120.570 -0.152 0.000 2.394 313 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 313 I C 1.477 177.556 176.117 -0.063 0.000 1.136 313 I CA 1.345 62.568 61.300 -0.128 0.000 1.425 313 I CB -0.270 37.557 38.000 -0.288 0.000 1.079 313 I HN 0.265 nan 8.210 nan 0.000 0.425 314 D N 0.378 120.766 120.400 -0.020 0.000 2.097 314 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 314 D C 1.890 178.257 176.300 0.111 0.000 0.989 314 D CA 1.356 55.370 54.000 0.022 0.000 0.827 314 D CB -0.461 40.363 40.800 0.041 0.000 0.966 314 D HN 0.368 nan 8.370 nan 0.000 0.456 315 F N 1.742 121.739 119.950 0.078 0.000 2.134 315 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 315 F C 2.204 178.175 175.800 0.284 0.000 1.097 315 F CA 1.688 59.839 58.000 0.251 0.000 1.264 315 F CB -0.155 39.070 39.000 0.374 0.000 1.001 315 F HN -0.064 nan 8.300 nan 0.000 0.479 316 A N 0.377 123.402 122.820 0.343 0.000 1.902 316 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 316 A C 2.363 179.919 177.584 -0.047 0.000 1.181 316 A CA 1.719 53.838 52.037 0.136 0.000 0.623 316 A CB -1.533 17.565 19.000 0.164 0.000 0.818 316 A HN 0.515 nan 8.150 nan 0.000 0.443 317 A N -0.614 122.175 122.820 -0.052 0.000 1.968 317 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 317 A C 2.101 179.610 177.584 -0.124 0.000 1.169 317 A CA 1.762 53.748 52.037 -0.085 0.000 0.638 317 A CB -0.347 18.606 19.000 -0.079 0.000 0.812 317 A HN 0.537 nan 8.150 nan 0.000 0.446 318 K N -0.972 119.321 120.400 -0.178 0.000 2.062 318 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 318 K C 1.278 177.617 176.600 -0.435 0.000 1.051 318 K CA 1.246 57.350 56.287 -0.304 0.000 0.941 318 K CB -0.199 32.072 32.500 -0.382 0.000 0.719 318 K HN 0.632 nan 8.250 nan 0.000 0.440 319 H N 0.774 119.637 119.070 -0.344 0.000 2.533 319 H HA 0.105 4.661 4.556 -0.000 0.000 0.271 319 H C -0.222 174.964 175.328 -0.237 0.000 1.000 319 H CA 0.175 56.020 56.048 -0.337 0.000 1.149 319 H CB 0.107 29.547 29.762 -0.538 0.000 1.375 319 H HN 0.290 nan 8.280 nan 0.000 0.582 320 N N 0.922 119.553 118.700 -0.116 0.000 2.727 320 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 320 N C -0.454 174.992 175.510 -0.107 0.000 1.040 320 N CA 0.530 53.524 53.050 -0.092 0.000 0.712 320 N CB -1.500 36.943 38.487 -0.073 0.000 0.912 320 N HN 0.436 nan 8.380 nan 0.000 0.545 321 I N 0.357 120.839 120.570 -0.148 0.000 2.359 321 I HA 0.329 4.499 4.170 -0.000 0.000 0.294 321 I C 0.745 176.757 176.117 -0.176 0.000 0.987 321 I CA -0.035 61.125 61.300 -0.233 0.000 1.225 321 I CB 2.025 39.759 38.000 -0.443 0.000 1.366 321 I HN -0.057 nan 8.210 nan 0.000 0.466 322 T N 3.763 118.225 114.554 -0.153 0.000 2.821 322 T HA 0.564 4.914 4.350 -0.000 0.000 0.306 322 T C -0.967 173.701 174.700 -0.054 0.000 1.313 322 T CA -0.462 61.595 62.100 -0.073 0.000 1.012 322 T CB 1.904 70.760 68.868 -0.019 0.000 1.298 322 T HN 0.624 nan 8.240 nan 0.000 0.502 323 A N 1.458 124.293 122.820 0.026 0.000 2.327 323 A HA 0.596 4.916 4.320 -0.000 0.000 0.283 323 A C -0.588 177.153 177.584 0.261 0.000 1.127 323 A CA -0.411 51.721 52.037 0.158 0.000 0.810 323 A CB 0.092 19.207 19.000 0.192 0.000 1.066 323 A HN 0.719 nan 8.150 nan 0.000 0.492 324 D N 1.775 122.447 120.400 0.452 0.000 2.339 324 D HA 0.430 5.070 4.640 -0.000 0.000 0.256 324 D C 0.291 176.710 176.300 0.197 0.000 1.214 324 D CA 0.566 54.739 54.000 0.288 0.000 0.877 324 D CB 0.499 41.530 40.800 0.385 0.000 1.111 324 D HN 0.529 nan 8.370 nan 0.000 0.478 325 I N -1.731 118.908 120.570 0.115 0.000 3.067 325 I HA 0.627 4.797 4.170 -0.000 0.000 0.312 325 I C -0.393 175.743 176.117 0.031 0.000 1.073 325 I CA -1.085 60.254 61.300 0.065 0.000 1.016 325 I CB 2.390 40.431 38.000 0.069 0.000 1.227 325 I HN 0.037 nan 8.210 nan 0.000 0.456 326 E N 2.527 122.750 120.200 0.038 0.000 2.255 326 E HA 0.430 4.780 4.350 -0.000 0.000 0.256 326 E C -1.753 174.949 176.600 0.171 0.000 0.887 326 E CA -0.702 55.748 56.400 0.084 0.000 0.782 326 E CB 2.072 31.821 29.700 0.083 0.000 1.214 326 E HN 0.574 nan 8.360 nan 0.000 0.417 327 V N 6.959 126.933 119.914 0.100 0.000 2.455 327 V HA 0.226 4.346 4.120 -0.000 0.000 0.273 327 V C 0.551 176.673 176.094 0.046 0.000 1.045 327 V CA 0.008 62.365 62.300 0.095 0.000 0.976 327 V CB 0.094 31.965 31.823 0.080 0.000 0.993 327 V HN 0.568 nan 8.190 nan 0.000 0.475 328 I N 2.110 122.701 120.570 0.036 0.000 3.023 328 I HA 0.735 4.905 4.170 -0.000 0.000 0.312 328 I C 0.074 176.133 176.117 -0.097 0.000 1.056 328 I CA -0.586 60.668 61.300 -0.077 0.000 1.033 328 I CB 2.322 40.300 38.000 -0.037 0.000 1.233 328 I HN 0.373 nan 8.210 nan 0.000 0.462 329 S N 1.091 116.708 115.700 -0.137 0.000 2.610 329 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 329 S C 1.072 175.534 174.600 -0.230 0.000 1.274 329 S CA -0.438 57.679 58.200 -0.139 0.000 1.023 329 S CB 1.609 64.745 63.200 -0.107 0.000 0.962 329 S HN 0.787 nan 8.310 nan 0.000 0.523 330 T N 2.012 116.376 114.554 -0.316 0.000 2.720 330 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 330 T C 1.393 175.533 174.700 -0.934 0.000 1.037 330 T CA 1.972 63.690 62.100 -0.636 0.000 1.144 330 T CB -0.597 67.940 68.868 -0.551 0.000 0.864 330 T HN 0.875 nan 8.240 nan 0.000 0.444 331 D N -0.256 119.845 120.400 -0.497 0.000 2.378 331 D HA -0.115 4.525 4.640 -0.000 0.000 0.227 331 D C 1.363 177.556 176.300 -0.179 0.000 1.012 331 D CA 0.322 54.133 54.000 -0.316 0.000 0.905 331 D CB -0.488 40.365 40.800 0.088 0.000 0.895 331 D HN 0.480 nan 8.370 nan 0.000 0.532 332 Y N 0.417 120.502 120.300 -0.360 0.000 2.457 332 Y HA 0.322 4.872 4.550 -0.000 0.000 0.263 332 Y C 1.615 177.297 175.900 -0.363 0.000 1.164 332 Y CA -0.203 57.725 58.100 -0.286 0.000 1.274 332 Y CB -0.009 38.295 38.460 -0.261 0.000 1.097 332 Y HN -0.050 nan 8.280 nan 0.000 0.523 333 L N -0.045 120.905 121.223 -0.456 0.000 2.021 333 L HA -0.353 3.987 4.340 -0.000 0.000 0.215 333 L C 1.998 178.638 176.870 -0.384 0.000 1.074 333 L CA 1.708 56.270 54.840 -0.463 0.000 0.760 333 L CB -0.450 41.315 42.059 -0.491 0.000 0.889 333 L HN 0.306 nan 8.230 nan 0.000 0.433 334 N N -0.844 117.685 118.700 -0.285 0.000 2.120 334 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 334 N C 1.777 177.101 175.510 -0.310 0.000 1.024 334 N CA 1.975 54.895 53.050 -0.217 0.000 0.852 334 N CB -0.578 37.853 38.487 -0.093 0.000 1.003 334 N HN 0.325 nan 8.380 nan 0.000 0.424 335 T N 1.214 115.475 114.554 -0.488 0.000 2.777 335 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 335 T C 2.026 176.310 174.700 -0.692 0.000 1.040 335 T CA 1.220 62.960 62.100 -0.601 0.000 1.141 335 T CB -0.306 68.021 68.868 -0.901 0.000 0.868 335 T HN 0.328 nan 8.240 nan 0.000 0.444 336 A N 1.980 124.227 122.820 -0.955 0.000 1.908 336 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 336 A C 2.319 179.625 177.584 -0.464 0.000 1.181 336 A CA 1.407 52.852 52.037 -0.986 0.000 0.627 336 A CB -0.593 17.727 19.000 -1.133 0.000 0.818 336 A HN 0.306 nan 8.150 nan 0.000 0.445 337 M N -0.846 118.556 119.600 -0.331 0.000 2.159 337 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 337 M C 2.047 178.268 176.300 -0.131 0.000 1.063 337 M CA 1.813 57.005 55.300 -0.180 0.000 1.110 337 M CB -1.133 31.369 32.600 -0.163 0.000 1.374 337 M HN 0.718 nan 8.290 nan 0.000 0.411 338 E N 0.223 120.340 120.200 -0.139 0.000 2.152 338 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 338 E C 2.072 178.652 176.600 -0.034 0.000 0.983 338 E CA 0.719 57.068 56.400 -0.084 0.000 0.818 338 E CB 0.180 29.830 29.700 -0.084 0.000 0.758 338 E HN 0.410 nan 8.360 nan 0.000 0.467 339 R N 0.000 120.492 120.500 -0.014 0.000 2.115 339 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 339 R C 2.390 178.785 176.300 0.158 0.000 1.111 339 R CA 0.859 57.022 56.100 0.106 0.000 0.976 339 R CB -0.191 30.254 30.300 0.242 0.000 0.870 339 R HN 0.209 nan 8.270 nan 0.000 0.445 340 L N 0.488 121.813 121.223 0.171 0.000 2.044 340 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 340 L C 2.222 179.108 176.870 0.026 0.000 1.075 340 L CA 1.769 56.682 54.840 0.122 0.000 0.747 340 L CB -0.627 41.481 42.059 0.082 0.000 0.903 340 L HN 0.084 nan 8.230 nan 0.000 0.435 341 A N -0.850 121.944 122.820 -0.044 0.000 1.978 341 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 341 A C 2.026 179.634 177.584 0.040 0.000 1.170 341 A CA 1.736 53.757 52.037 -0.027 0.000 0.636 341 A CB -0.508 18.455 19.000 -0.062 0.000 0.810 341 A HN 0.503 nan 8.150 nan 0.000 0.448 342 K N -0.768 119.653 120.400 0.034 0.000 2.500 342 K HA 0.160 4.480 4.320 -0.000 0.000 0.206 342 K C -0.021 176.603 176.600 0.040 0.000 1.034 342 K CA 0.057 56.365 56.287 0.036 0.000 1.179 342 K CB -0.342 32.173 32.500 0.025 0.000 0.884 342 K HN 0.608 nan 8.250 nan 0.000 0.493 343 N N 1.739 120.470 118.700 0.051 0.000 2.721 343 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 343 N C -0.463 175.043 175.510 -0.007 0.000 1.072 343 N CA 0.256 53.325 53.050 0.031 0.000 0.710 343 N CB -0.427 38.081 38.487 0.035 0.000 0.993 343 N HN 0.233 nan 8.380 nan 0.000 0.547 344 D N 0.226 120.628 120.400 0.004 0.000 2.525 344 D HA 0.230 4.870 4.640 -0.000 0.000 0.229 344 D C -0.787 175.471 176.300 -0.070 0.000 1.202 344 D CA -0.071 53.924 54.000 -0.008 0.000 0.828 344 D CB 0.701 41.533 40.800 0.053 0.000 1.008 344 D HN 0.106 nan 8.370 nan 0.000 0.493 345 V N 0.766 120.540 119.914 -0.232 0.000 2.588 345 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 345 V C -0.508 175.252 176.094 -0.556 0.000 1.042 345 V CA -0.895 61.094 62.300 -0.518 0.000 0.877 345 V CB 1.650 32.822 31.823 -1.084 0.000 0.996 345 V HN -0.122 nan 8.190 nan 0.000 0.425 346 R N 5.559 125.726 120.500 -0.555 0.000 4.154 346 R HA 0.367 4.707 4.340 -0.000 0.000 0.186 346 R C -0.172 175.614 176.300 -0.857 0.000 1.750 346 R CA 0.449 56.051 56.100 -0.830 0.000 1.431 346 R CB -1.945 28.061 30.300 -0.489 0.000 1.383 346 R HN 0.943 nan 8.270 nan 0.000 0.788 347 Y N -2.004 118.123 120.300 -0.289 0.000 2.770 347 Y HA -0.342 4.208 4.550 -0.000 0.000 0.471 347 Y C 0.633 176.358 175.900 -0.291 0.000 1.255 347 Y CA 0.729 58.578 58.100 -0.418 0.000 2.536 347 Y CB -0.782 37.174 38.460 -0.839 0.000 1.142 347 Y HN 0.228 nan 8.280 nan 0.000 0.587 348 R N 0.833 121.260 120.500 -0.121 0.000 2.522 348 R HA 0.417 4.757 4.340 -0.000 0.000 0.283 348 R C -1.725 174.539 176.300 -0.060 0.000 1.074 348 R CA -0.573 55.501 56.100 -0.044 0.000 0.925 348 R CB 1.239 31.631 30.300 0.153 0.000 1.205 348 R HN 0.003 nan 8.270 nan 0.000 0.436 349 F N 1.791 121.787 119.950 0.077 0.000 2.389 349 F HA 0.396 4.923 4.527 -0.000 0.000 0.337 349 F C 0.652 176.492 175.800 0.066 0.000 1.112 349 F CA -0.229 57.805 58.000 0.056 0.000 1.192 349 F CB 1.079 40.102 39.000 0.038 0.000 1.185 349 F HN -0.000 nan 8.300 nan 0.000 0.552 350 V N 4.495 124.568 119.914 0.265 0.000 2.733 350 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 350 V C -0.270 175.910 176.094 0.143 0.000 1.084 350 V CA -0.933 61.476 62.300 0.182 0.000 0.905 350 V CB 2.115 34.019 31.823 0.136 0.000 1.010 350 V HN 0.464 nan 8.190 nan 0.000 0.424 351 I N 3.024 123.643 120.570 0.082 0.000 2.342 351 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 351 I C 0.074 176.245 176.117 0.090 0.000 1.010 351 I CA -0.177 61.114 61.300 -0.016 0.000 1.308 351 I CB 1.129 38.991 38.000 -0.230 0.000 1.400 351 I HN 0.587 nan 8.210 nan 0.000 0.488 352 D N 6.698 127.128 120.400 0.051 0.000 2.619 352 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 352 D C 1.017 177.232 176.300 -0.141 0.000 1.133 352 D CA -0.095 53.893 54.000 -0.020 0.000 1.017 352 D CB 0.597 41.421 40.800 0.039 0.000 1.077 352 D HN 0.290 nan 8.370 nan 0.000 0.503 353 V N 2.723 122.540 119.914 -0.161 0.000 2.287 353 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 353 V C 2.599 178.631 176.094 -0.104 0.000 1.053 353 V CA 2.097 64.329 62.300 -0.114 0.000 1.027 353 V CB -0.845 30.945 31.823 -0.056 0.000 0.646 353 V HN 0.600 nan 8.190 nan 0.000 0.447 354 G N 0.221 108.910 108.800 -0.186 0.000 2.476 354 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 354 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 354 G C 1.296 176.145 174.900 -0.086 0.000 1.164 354 G CA 1.365 46.385 45.100 -0.134 0.000 0.768 354 G HN 0.660 nan 8.290 nan 0.000 0.560 355 N N -0.743 117.895 118.700 -0.102 0.000 2.353 355 N HA 0.075 4.815 4.740 -0.000 0.000 0.185 355 N C 1.678 177.169 175.510 -0.031 0.000 1.098 355 N CA 0.987 54.005 53.050 -0.054 0.000 0.872 355 N CB 0.363 38.821 38.487 -0.048 0.000 0.970 355 N HN 0.456 nan 8.380 nan 0.000 0.467 356 T N -2.752 111.780 114.554 -0.036 0.000 2.986 356 T HA 0.143 4.493 4.350 -0.000 0.000 0.264 356 T C 1.382 176.098 174.700 0.027 0.000 0.964 356 T CA -0.323 61.766 62.100 -0.018 0.000 0.895 356 T CB -0.034 68.798 68.868 -0.060 0.000 1.163 356 T HN -0.050 nan 8.240 nan 0.000 0.517 357 L N 2.761 124.014 121.223 0.051 0.000 1.988 357 L HA 0.384 4.724 4.340 -0.000 0.000 0.207 357 L C 2.822 179.884 176.870 0.320 0.000 1.071 357 L CA 2.264 57.212 54.840 0.179 0.000 0.744 357 L CB -1.349 40.820 42.059 0.182 0.000 0.893 357 L HN 0.313 nan 8.230 nan 0.000 0.433 358 A N 0.129 123.072 122.820 0.204 0.000 1.881 358 A HA -0.329 3.990 4.320 -0.000 0.000 0.219 358 A C 2.413 180.051 177.584 0.090 0.000 1.215 358 A CA 2.832 54.939 52.037 0.116 0.000 0.648 358 A CB -1.662 17.361 19.000 0.038 0.000 0.832 358 A HN 0.703 nan 8.150 nan 0.000 0.455 359 A N -0.885 121.988 122.820 0.089 0.000 2.255 359 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 359 A C 2.054 179.719 177.584 0.137 0.000 1.175 359 A CA 2.359 54.443 52.037 0.079 0.000 0.682 359 A CB -1.235 17.803 19.000 0.064 0.000 0.784 359 A HN 1.035 nan 8.150 nan 0.000 0.482 360 T N -3.445 111.265 114.554 0.260 0.000 3.086 360 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 360 T C 0.648 175.529 174.700 0.302 0.000 1.074 360 T CA -0.121 62.211 62.100 0.387 0.000 0.988 360 T CB -0.094 69.230 68.868 0.760 0.000 0.988 360 T HN 0.366 nan 8.240 nan 0.000 0.530 361 K N 3.291 123.730 120.400 0.065 0.000 2.382 361 K HA 0.291 4.611 4.320 -0.000 0.000 0.275 361 K C -1.551 175.002 176.600 -0.079 0.000 1.009 361 K CA -1.370 54.797 56.287 -0.201 0.000 0.970 361 K CB 0.361 32.527 32.500 -0.557 0.000 0.934 361 K HN 0.327 nan 8.250 nan 0.000 0.479 362 P HA 0.000 nan 4.420 nan 0.000 0.216 362 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 362 P CB 0.000 31.684 31.700 -0.027 0.000 0.726