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 1gyq_1_C DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 P HA 0.392 nan 4.420 nan 0.000 0.267 2 P C -0.289 176.995 177.300 -0.027 0.000 1.205 2 P CA 0.092 63.178 63.100 -0.023 0.000 0.765 2 P CB 0.382 32.085 31.700 0.006 0.000 0.828 3 I N 3.581 124.107 120.570 -0.073 0.000 2.471 3 I HA 0.091 4.261 4.170 0.000 0.000 0.286 3 I C 0.803 176.892 176.117 -0.047 0.000 1.079 3 I CA -0.341 60.894 61.300 -0.107 0.000 1.398 3 I CB 0.476 38.320 38.000 -0.261 0.000 1.403 3 I HN 0.059 nan 8.210 nan 0.000 0.530 4 K N 7.373 127.795 120.400 0.037 0.000 2.266 4 K HA 0.361 4.681 4.320 0.000 0.000 0.274 4 K C -0.578 176.050 176.600 0.046 0.000 1.090 4 K CA -0.376 55.941 56.287 0.050 0.000 0.925 4 K CB 1.071 33.611 32.500 0.068 0.000 1.225 4 K HN 0.491 nan 8.250 nan 0.000 0.458 5 V N -0.992 118.917 119.914 -0.008 0.000 2.667 5 V HA 0.923 5.043 4.120 0.000 0.000 0.308 5 V C 0.342 176.386 176.094 -0.083 0.000 1.048 5 V CA -1.000 61.269 62.300 -0.052 0.000 0.928 5 V CB 1.898 33.685 31.823 -0.061 0.000 1.004 5 V HN 0.634 nan 8.190 nan 0.000 0.444 6 G N 3.676 112.340 108.800 -0.227 0.000 2.643 6 G HA2 0.666 4.626 3.960 0.000 0.000 0.305 6 G HA3 0.666 4.626 3.960 0.000 0.000 0.305 6 G C -1.015 173.765 174.900 -0.199 0.000 1.387 6 G CA -0.687 44.267 45.100 -0.245 0.000 0.982 6 G HN 0.635 nan 8.290 nan 0.000 0.501 7 I N 2.111 122.697 120.570 0.028 0.000 2.312 7 I HA 0.263 4.433 4.170 0.000 0.000 0.290 7 I C -0.002 176.255 176.117 0.233 0.000 1.008 7 I CA -0.837 60.536 61.300 0.122 0.000 1.226 7 I CB 1.230 39.374 38.000 0.239 0.000 1.371 7 I HN 0.483 nan 8.210 nan 0.000 0.468 8 N N 5.146 123.998 118.700 0.253 0.000 2.426 8 N HA 0.407 5.147 4.740 0.000 0.000 0.257 8 N C 0.145 175.866 175.510 0.351 0.000 1.002 8 N CA 0.034 53.311 53.050 0.378 0.000 0.942 8 N CB 1.133 39.911 38.487 0.485 0.000 1.112 8 N HN 0.932 nan 8.380 nan 0.000 0.499 9 G N 3.548 112.562 108.800 0.356 0.000 2.897 9 G HA2 -0.230 3.730 3.960 0.000 0.000 0.436 9 G HA3 -0.230 3.730 3.960 0.000 0.000 0.436 9 G C -0.619 174.503 174.900 0.371 0.000 1.079 9 G CA -0.724 44.574 45.100 0.330 0.000 1.090 9 G HN 0.606 nan 8.290 nan 0.000 0.480 10 F N 3.523 123.606 119.950 0.221 0.000 2.833 10 F HA 0.504 5.031 4.527 0.000 0.000 0.327 10 F C 1.217 177.122 175.800 0.175 0.000 1.184 10 F CA -0.089 58.039 58.000 0.214 0.000 1.328 10 F CB -0.240 38.958 39.000 0.329 0.000 1.440 10 F HN 0.567 nan 8.300 nan 0.000 0.569 11 G N 1.124 109.976 108.800 0.087 0.000 2.714 11 G HA2 0.125 4.085 3.960 0.000 0.000 0.197 11 G HA3 0.125 4.085 3.960 0.000 0.000 0.197 11 G C 1.142 176.015 174.900 -0.045 0.000 1.449 11 G CA -0.359 44.759 45.100 0.029 0.000 1.065 11 G HN 0.132 nan 8.290 nan 0.000 0.575 12 R N -0.610 119.899 120.500 0.014 0.000 2.080 12 R HA -0.045 4.295 4.340 0.000 0.000 0.236 12 R C 2.347 178.658 176.300 0.019 0.000 1.137 12 R CA 0.892 57.006 56.100 0.024 0.000 0.943 12 R CB -0.898 29.449 30.300 0.078 0.000 0.846 12 R HN 0.380 nan 8.270 nan 0.000 0.431 13 I N -0.154 120.451 120.570 0.058 0.000 2.617 13 I HA -0.047 4.123 4.170 0.000 0.000 0.256 13 I C 2.273 178.429 176.117 0.065 0.000 1.167 13 I CA 1.012 62.367 61.300 0.091 0.000 1.469 13 I CB -1.568 36.523 38.000 0.152 0.000 1.098 13 I HN 0.182 nan 8.210 nan 0.000 0.436 14 G N 1.172 110.001 108.800 0.047 0.000 2.434 14 G HA2 -0.200 3.760 3.960 0.000 0.000 0.214 14 G HA3 -0.200 3.760 3.960 0.000 0.000 0.214 14 G C 1.828 176.699 174.900 -0.048 0.000 1.202 14 G CA 0.161 45.309 45.100 0.080 0.000 0.788 14 G HN 0.275 nan 8.290 nan 0.000 0.539 15 R N -0.642 119.634 120.500 -0.374 0.000 2.120 15 R HA 0.045 4.385 4.340 0.000 0.000 0.234 15 R C 2.538 178.789 176.300 -0.082 0.000 1.123 15 R CA 1.015 56.854 56.100 -0.436 0.000 0.975 15 R CB -0.253 29.732 30.300 -0.525 0.000 0.866 15 R HN 0.282 nan 8.270 nan 0.000 0.446 16 M N -0.072 119.470 119.600 -0.096 0.000 2.288 16 M HA -0.050 4.430 4.480 0.000 0.000 0.266 16 M C 2.272 178.441 176.300 -0.219 0.000 1.072 16 M CA 0.967 56.166 55.300 -0.169 0.000 1.132 16 M CB -0.457 32.045 32.600 -0.163 0.000 1.386 16 M HN -0.059 nan 8.290 nan 0.000 0.432 17 V N 0.076 119.924 119.914 -0.111 0.000 2.407 17 V HA -0.264 3.856 4.120 0.000 0.000 0.248 17 V C 2.213 178.234 176.094 -0.122 0.000 1.055 17 V CA 1.542 63.760 62.300 -0.137 0.000 1.049 17 V CB -0.769 31.034 31.823 -0.033 0.000 0.662 17 V HN 0.288 nan 8.190 nan 0.000 0.455 18 F N 0.726 120.627 119.950 -0.081 0.000 2.084 18 F HA -0.210 4.317 4.527 -0.000 0.000 0.296 18 F C 2.565 178.316 175.800 -0.082 0.000 1.111 18 F CA 2.348 60.328 58.000 -0.033 0.000 1.224 18 F CB -0.401 38.687 39.000 0.147 0.000 0.991 18 F HN 0.110 nan 8.300 nan 0.000 0.471 19 Q N 0.048 119.833 119.800 -0.026 0.000 2.170 19 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 19 Q C 2.208 178.064 176.000 -0.240 0.000 0.976 19 Q CA 1.379 57.213 55.803 0.053 0.000 0.858 19 Q CB -0.334 28.501 28.738 0.161 0.000 0.907 19 Q HN 0.511 nan 8.270 nan 0.000 0.433 20 A N 0.475 123.017 122.820 -0.464 0.000 1.972 20 A HA -0.147 4.173 4.320 0.000 0.000 0.219 20 A C 1.913 179.198 177.584 -0.499 0.000 1.169 20 A CA 1.012 52.639 52.037 -0.683 0.000 0.635 20 A CB -0.491 17.842 19.000 -1.112 0.000 0.810 20 A HN 0.468 nan 8.150 nan 0.000 0.446 21 I N -0.529 119.761 120.570 -0.467 0.000 2.202 21 I HA -0.311 3.859 4.170 0.000 0.000 0.242 21 I C 2.376 178.264 176.117 -0.382 0.000 1.091 21 I CA 1.235 62.281 61.300 -0.423 0.000 1.368 21 I CB -0.324 37.380 38.000 -0.493 0.000 1.058 21 I HN 0.411 nan 8.210 nan 0.000 0.410 22 C N 0.207 119.250 119.300 -0.428 0.000 2.457 22 C HA -0.117 4.343 4.460 0.000 0.000 0.278 22 C C 2.293 177.245 174.990 -0.063 0.000 1.309 22 C CA 0.399 59.276 59.018 -0.234 0.000 1.735 22 C CB -1.086 26.581 27.740 -0.122 0.000 1.992 22 C HN 0.485 nan 8.230 nan 0.000 0.493 23 D N 0.419 120.801 120.400 -0.031 0.000 2.224 23 D HA -0.087 4.553 4.640 0.000 0.000 0.205 23 D C 2.224 178.539 176.300 0.024 0.000 0.965 23 D CA 0.953 54.978 54.000 0.042 0.000 0.852 23 D CB -0.335 40.537 40.800 0.119 0.000 0.947 23 D HN 0.590 nan 8.370 nan 0.000 0.494 24 Q N -0.895 118.880 119.800 -0.042 0.000 2.425 24 Q HA 0.211 4.551 4.340 0.000 0.000 0.204 24 Q C 0.841 176.812 176.000 -0.048 0.000 0.933 24 Q CA 0.501 56.284 55.803 -0.033 0.000 0.939 24 Q CB 0.765 29.458 28.738 -0.076 0.000 1.044 24 Q HN 0.253 nan 8.270 nan 0.000 0.513 25 G N 0.653 109.413 108.800 -0.067 0.000 2.165 25 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 25 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 25 G C 0.228 175.071 174.900 -0.094 0.000 1.035 25 G CA -0.188 44.873 45.100 -0.064 0.000 0.744 25 G HN 0.195 nan 8.290 nan 0.000 0.501 26 L N -0.424 120.713 121.223 -0.143 0.000 2.515 26 L HA 0.489 4.829 4.340 0.000 0.000 0.223 26 L C 1.562 178.314 176.870 -0.197 0.000 1.079 26 L CA -0.492 54.252 54.840 -0.160 0.000 0.857 26 L CB -0.511 41.438 42.059 -0.182 0.000 1.050 26 L HN 0.450 nan 8.230 nan 0.000 0.476 27 I N 0.898 121.318 120.570 -0.249 0.000 2.752 27 I HA 0.315 4.485 4.170 0.000 0.000 0.289 27 I C 1.526 177.484 176.117 -0.264 0.000 1.197 27 I CA 1.107 62.208 61.300 -0.333 0.000 1.432 27 I CB 0.247 38.026 38.000 -0.368 0.000 1.359 27 I HN 0.472 nan 8.210 nan 0.000 0.571 28 G N 3.885 112.467 108.800 -0.364 0.000 2.609 28 G HA2 -0.441 3.519 3.960 0.000 0.000 0.235 28 G HA3 -0.441 3.519 3.960 0.000 0.000 0.235 28 G C 1.014 175.897 174.900 -0.028 0.000 1.177 28 G CA 1.283 46.331 45.100 -0.088 0.000 0.707 28 G HN 0.927 nan 8.290 nan 0.000 0.513 29 T N -2.999 111.518 114.554 -0.062 0.000 2.837 29 T HA 0.298 4.648 4.350 0.000 0.000 0.248 29 T C 1.809 176.476 174.700 -0.055 0.000 1.033 29 T CA 1.766 63.841 62.100 -0.042 0.000 1.150 29 T CB 0.120 68.963 68.868 -0.041 0.000 0.865 29 T HN 0.248 nan 8.240 nan 0.000 0.425 30 E N 0.082 120.232 120.200 -0.083 0.000 2.340 30 E HA 0.390 4.740 4.350 0.000 0.000 0.198 30 E C 0.171 176.702 176.600 -0.115 0.000 0.961 30 E CA 0.118 56.463 56.400 -0.091 0.000 0.905 30 E CB 0.653 30.296 29.700 -0.096 0.000 0.884 30 E HN 0.546 nan 8.360 nan 0.000 0.491 31 I N 1.141 121.628 120.570 -0.138 0.000 2.619 31 I HA 0.158 4.328 4.170 0.000 0.000 0.292 31 I C -1.161 174.857 176.117 -0.166 0.000 1.100 31 I CA -0.789 60.417 61.300 -0.157 0.000 1.043 31 I CB 2.275 40.159 38.000 -0.192 0.000 1.239 31 I HN -0.228 nan 8.210 nan 0.000 0.420 32 D N 6.169 126.507 120.400 -0.102 0.000 2.471 32 D HA 0.317 4.957 4.640 0.000 0.000 0.245 32 D C -1.085 175.220 176.300 0.008 0.000 1.116 32 D CA -0.284 53.694 54.000 -0.036 0.000 0.853 32 D CB 1.916 42.762 40.800 0.075 0.000 1.123 32 D HN 0.069 nan 8.370 nan 0.000 0.540 33 V N 5.332 125.253 119.914 0.012 0.000 2.339 33 V HA 0.083 4.203 4.120 0.000 0.000 0.261 33 V C 1.664 177.869 176.094 0.184 0.000 1.058 33 V CA -0.501 61.859 62.300 0.099 0.000 0.897 33 V CB 0.969 32.898 31.823 0.176 0.000 1.052 33 V HN 0.487 nan 8.190 nan 0.000 0.480 34 V N 3.727 123.710 119.914 0.115 0.000 2.307 34 V HA 0.072 4.192 4.120 0.000 0.000 0.245 34 V C 1.058 177.189 176.094 0.061 0.000 1.045 34 V CA 1.905 64.262 62.300 0.096 0.000 1.024 34 V CB -0.274 31.604 31.823 0.092 0.000 0.651 34 V HN 0.925 nan 8.190 nan 0.000 0.449 35 A N -0.627 122.234 122.820 0.068 0.000 2.574 35 A HA 0.687 5.007 4.320 0.000 0.000 0.297 35 A C -1.049 176.528 177.584 -0.011 0.000 1.062 35 A CA -0.246 51.809 52.037 0.030 0.000 0.686 35 A CB 1.905 20.995 19.000 0.150 0.000 1.285 35 A HN 0.526 nan 8.150 nan 0.000 0.403 36 V N -0.667 119.124 119.914 -0.205 0.000 2.715 36 V HA 0.928 5.048 4.120 0.000 0.000 0.310 36 V C -0.507 175.487 176.094 -0.166 0.000 1.054 36 V CA -0.807 61.328 62.300 -0.275 0.000 0.928 36 V CB 1.340 32.632 31.823 -0.886 0.000 1.007 36 V HN 0.844 nan 8.190 nan 0.000 0.437 37 V N 3.139 123.091 119.914 0.062 0.000 2.656 37 V HA 0.722 4.842 4.120 0.000 0.000 0.307 37 V C -0.505 175.762 176.094 0.288 0.000 1.051 37 V CA -0.097 62.291 62.300 0.148 0.000 0.893 37 V CB 1.501 33.436 31.823 0.186 0.000 0.999 37 V HN 1.181 nan 8.190 nan 0.000 0.426 38 D N 2.418 123.013 120.400 0.324 0.000 2.779 38 D HA 0.221 4.861 4.640 0.000 0.000 0.331 38 D C 0.423 176.889 176.300 0.277 0.000 1.331 38 D CA -0.578 53.636 54.000 0.357 0.000 0.866 38 D CB 1.877 42.981 40.800 0.506 0.000 1.409 38 D HN 0.297 nan 8.370 nan 0.000 0.486 39 M N 0.227 119.952 119.600 0.207 0.000 2.617 39 M HA -0.009 4.471 4.480 0.000 0.000 0.258 39 M C 0.910 177.278 176.300 0.114 0.000 1.067 39 M CA 1.241 56.620 55.300 0.132 0.000 1.057 39 M CB -1.480 31.171 32.600 0.085 0.000 1.397 39 M HN 0.148 nan 8.290 nan 0.000 0.499 40 S N -1.296 114.518 115.700 0.190 0.000 2.720 40 S HA 0.570 5.040 4.470 0.000 0.000 0.287 40 S C 0.799 175.619 174.600 0.366 0.000 1.168 40 S CA -0.085 58.230 58.200 0.193 0.000 0.832 40 S CB 1.615 64.869 63.200 0.090 0.000 1.166 40 S HN 0.363 nan 8.310 nan 0.000 0.493 41 T N -1.455 113.277 114.554 0.297 0.000 2.958 41 T HA 0.290 4.640 4.350 0.000 0.000 0.256 41 T C 0.391 175.278 174.700 0.312 0.000 0.983 41 T CA -0.105 62.146 62.100 0.251 0.000 0.924 41 T CB -0.734 68.196 68.868 0.102 0.000 1.136 41 T HN 0.542 nan 8.240 nan 0.000 0.506 42 N N 1.542 120.428 118.700 0.308 0.000 2.411 42 N HA 0.265 5.005 4.740 0.000 0.000 0.282 42 N C 1.379 177.179 175.510 0.482 0.000 1.322 42 N CA 0.101 53.318 53.050 0.279 0.000 0.943 42 N CB 0.330 38.927 38.487 0.184 0.000 1.266 42 N HN 0.440 nan 8.380 nan 0.000 0.486 43 A N 3.567 126.606 122.820 0.364 0.000 2.066 43 A HA -0.110 4.210 4.320 0.000 0.000 0.218 43 A C 1.771 179.558 177.584 0.339 0.000 1.157 43 A CA 0.929 53.193 52.037 0.379 0.000 0.670 43 A CB -0.122 18.932 19.000 0.090 0.000 0.804 43 A HN 0.818 nan 8.150 nan 0.000 0.453 44 E N -1.619 118.736 120.200 0.258 0.000 2.153 44 E HA -0.216 4.134 4.350 0.000 0.000 0.194 44 E C 1.683 178.448 176.600 0.276 0.000 0.988 44 E CA 1.421 57.955 56.400 0.223 0.000 0.811 44 E CB -0.257 29.544 29.700 0.169 0.000 0.746 44 E HN 0.818 nan 8.360 nan 0.000 0.466 45 Y N 0.021 120.424 120.300 0.173 0.000 2.243 45 Y HA -0.133 4.417 4.550 -0.000 0.000 0.293 45 Y C 1.590 177.580 175.900 0.149 0.000 1.124 45 Y CA 1.138 59.307 58.100 0.115 0.000 1.159 45 Y CB -0.214 38.229 38.460 -0.029 0.000 1.008 45 Y HN -0.065 nan 8.280 nan 0.000 0.527 46 F N 0.004 120.028 119.950 0.122 0.000 2.333 46 F HA -0.111 4.416 4.527 0.000 0.000 0.300 46 F C 2.470 178.331 175.800 0.103 0.000 1.083 46 F CA 0.961 59.026 58.000 0.108 0.000 1.395 46 F CB -1.040 38.034 39.000 0.123 0.000 1.056 46 F HN 0.154 nan 8.300 nan 0.000 0.529 47 A N -0.413 122.583 122.820 0.292 0.000 1.855 47 A HA -0.220 4.100 4.320 0.000 0.000 0.215 47 A C 2.059 179.754 177.584 0.185 0.000 1.191 47 A CA 1.395 53.568 52.037 0.226 0.000 0.613 47 A CB -1.421 17.702 19.000 0.206 0.000 0.829 47 A HN 0.424 nan 8.150 nan 0.000 0.442 48 Y N 0.977 121.312 120.300 0.059 0.000 2.053 48 Y HA -0.320 4.230 4.550 -0.000 0.000 0.277 48 Y C 2.540 178.456 175.900 0.027 0.000 1.159 48 Y CA 2.488 60.635 58.100 0.077 0.000 1.125 48 Y CB -0.688 37.790 38.460 0.031 0.000 0.969 48 Y HN 0.459 nan 8.280 nan 0.000 0.492 49 Q N -0.697 118.982 119.800 -0.203 0.000 2.248 49 Q HA -0.236 4.104 4.340 0.000 0.000 0.208 49 Q C 2.200 178.126 176.000 -0.123 0.000 0.984 49 Q CA 1.953 57.599 55.803 -0.262 0.000 0.875 49 Q CB -0.263 28.318 28.738 -0.261 0.000 0.910 49 Q HN 0.601 nan 8.270 nan 0.000 0.433 50 M N -0.285 119.322 119.600 0.011 0.000 2.357 50 M HA -0.045 4.435 4.480 0.000 0.000 0.266 50 M C 1.854 178.152 176.300 -0.002 0.000 1.095 50 M CA 0.986 56.356 55.300 0.117 0.000 1.156 50 M CB 0.215 33.011 32.600 0.326 0.000 1.365 50 M HN -0.060 nan 8.290 nan 0.000 0.447 51 K N -0.406 119.916 120.400 -0.130 0.000 2.228 51 K HA -0.014 4.306 4.320 0.000 0.000 0.202 51 K C -0.286 175.914 176.600 -0.667 0.000 1.051 51 K CA 0.871 56.932 56.287 -0.377 0.000 0.960 51 K CB 0.077 32.306 32.500 -0.452 0.000 0.743 51 K HN 0.421 nan 8.250 nan 0.000 0.458 52 H N 0.001 118.951 119.070 -0.200 0.000 2.887 52 H HA 0.217 4.773 4.556 0.000 0.000 0.300 52 H C -1.583 173.628 175.328 -0.194 0.000 1.038 52 H CA -0.747 55.170 56.048 -0.218 0.000 1.352 52 H CB 1.174 30.734 29.762 -0.338 0.000 1.473 52 H HN -0.057 nan 8.280 nan 0.000 0.503 53 D N 1.439 121.837 120.400 -0.004 0.000 2.256 53 D HA 0.170 4.810 4.640 0.000 0.000 0.240 53 D C 0.866 177.191 176.300 0.042 0.000 1.062 53 D CA -0.367 53.651 54.000 0.030 0.000 0.832 53 D CB 1.549 42.403 40.800 0.091 0.000 1.135 53 D HN 0.401 nan 8.370 nan 0.000 0.484 54 T N 1.880 116.455 114.554 0.035 0.000 2.720 54 T HA -0.119 4.231 4.350 0.000 0.000 0.268 54 T C 1.621 176.312 174.700 -0.015 0.000 1.037 54 T CA 1.033 63.143 62.100 0.017 0.000 1.144 54 T CB 0.086 68.971 68.868 0.028 0.000 0.864 54 T HN 0.275 nan 8.240 nan 0.000 0.444 55 V N -0.095 119.808 119.914 -0.018 0.000 2.575 55 V HA 0.029 4.149 4.120 0.000 0.000 0.242 55 V C 1.736 177.660 176.094 -0.284 0.000 1.045 55 V CA 0.959 63.151 62.300 -0.179 0.000 1.065 55 V CB -0.258 31.426 31.823 -0.231 0.000 0.717 55 V HN 0.541 nan 8.190 nan 0.000 0.467 56 H N -0.164 118.887 119.070 -0.031 0.000 2.594 56 H HA 0.408 4.964 4.556 0.000 0.000 0.279 56 H C 1.346 176.633 175.328 -0.070 0.000 1.042 56 H CA 0.728 56.724 56.048 -0.086 0.000 1.177 56 H CB 0.485 30.270 29.762 0.038 0.000 1.524 56 H HN 0.474 nan 8.280 nan 0.000 0.537 57 G N 1.982 110.807 108.800 0.041 0.000 2.645 57 G HA2 -0.332 3.628 3.960 0.000 0.000 0.246 57 G HA3 -0.332 3.628 3.960 0.000 0.000 0.246 57 G C -0.190 174.710 174.900 -0.001 0.000 1.322 57 G CA -0.483 44.621 45.100 0.007 0.000 0.898 57 G HN 0.368 nan 8.290 nan 0.000 0.573 58 R N 1.875 122.354 120.500 -0.034 0.000 2.489 58 R HA 0.463 4.803 4.340 0.000 0.000 0.287 58 R C -1.294 174.933 176.300 -0.122 0.000 1.053 58 R CA -0.169 55.876 56.100 -0.092 0.000 1.036 58 R CB 0.439 30.695 30.300 -0.074 0.000 0.966 58 R HN 0.571 nan 8.270 nan 0.000 0.432 59 P HA 0.167 nan 4.420 nan 0.000 0.279 59 P C -0.629 176.465 177.300 -0.344 0.000 1.252 59 P CA -0.481 62.392 63.100 -0.378 0.000 0.811 59 P CB 1.077 32.269 31.700 -0.846 0.000 1.035 60 K N 0.408 120.664 120.400 -0.240 0.000 2.228 60 K HA 0.013 4.333 4.320 0.000 0.000 0.202 60 K C 1.085 177.667 176.600 -0.030 0.000 1.051 60 K CA 0.708 56.939 56.287 -0.093 0.000 0.960 60 K CB -0.749 31.747 32.500 -0.006 0.000 0.743 60 K HN 0.591 nan 8.250 nan 0.000 0.458 61 Y N 1.824 122.153 120.300 0.047 0.000 2.459 61 Y HA 0.129 4.679 4.550 0.000 0.000 0.349 61 Y C 0.703 176.642 175.900 0.064 0.000 1.266 61 Y CA -1.160 56.973 58.100 0.054 0.000 1.483 61 Y CB -0.527 37.977 38.460 0.072 0.000 1.362 61 Y HN -0.101 nan 8.280 nan 0.000 0.628 62 T N -0.378 114.373 114.554 0.328 0.000 2.859 62 T HA 0.711 5.061 4.350 0.000 0.000 0.281 62 T C -0.978 173.887 174.700 0.276 0.000 1.005 62 T CA -0.810 61.433 62.100 0.238 0.000 1.025 62 T CB 1.145 70.097 68.868 0.140 0.000 0.977 62 T HN 0.705 nan 8.240 nan 0.000 0.458 63 V N 2.668 122.724 119.914 0.235 0.000 2.487 63 V HA 0.603 4.723 4.120 0.000 0.000 0.298 63 V C -0.225 175.950 176.094 0.135 0.000 1.028 63 V CA -0.826 61.595 62.300 0.202 0.000 0.860 63 V CB 1.441 33.412 31.823 0.246 0.000 0.991 63 V HN 1.007 nan 8.190 nan 0.000 0.427 64 E N 2.107 122.371 120.200 0.106 0.000 2.312 64 E HA 0.811 5.161 4.350 0.000 0.000 0.267 64 E C -0.876 175.765 176.600 0.069 0.000 0.894 64 E CA -0.934 55.516 56.400 0.084 0.000 0.773 64 E CB 2.744 32.485 29.700 0.068 0.000 1.241 64 E HN 0.845 nan 8.360 nan 0.000 0.432 65 A N 1.810 124.673 122.820 0.072 0.000 2.319 65 A HA 0.633 4.953 4.320 0.000 0.000 0.310 65 A C -0.573 177.040 177.584 0.049 0.000 1.152 65 A CA -0.603 51.472 52.037 0.063 0.000 0.783 65 A CB 0.684 19.743 19.000 0.098 0.000 1.184 65 A HN 0.341 nan 8.150 nan 0.000 0.474 66 V N -0.268 119.663 119.914 0.028 0.000 3.102 66 V HA 0.670 4.790 4.120 0.000 0.000 0.312 66 V C -0.625 175.475 176.094 0.010 0.000 1.135 66 V CA -1.297 61.014 62.300 0.020 0.000 1.022 66 V CB 1.829 33.659 31.823 0.011 0.000 1.056 66 V HN 0.754 nan 8.190 nan 0.000 0.436 67 K N 1.517 121.923 120.400 0.010 0.000 2.234 67 K HA 0.356 4.676 4.320 0.000 0.000 0.282 67 K C 1.270 177.866 176.600 -0.006 0.000 1.039 67 K CA 0.306 56.596 56.287 0.005 0.000 0.928 67 K CB 1.659 34.164 32.500 0.009 0.000 1.039 67 K HN 0.938 nan 8.250 nan 0.000 0.470 68 S N 1.328 117.019 115.700 -0.014 0.000 2.368 68 S HA -0.100 4.370 4.470 0.000 0.000 0.225 68 S C 0.691 175.282 174.600 -0.016 0.000 1.030 68 S CA 0.571 58.759 58.200 -0.021 0.000 0.999 68 S CB 0.016 63.199 63.200 -0.028 0.000 0.844 68 S HN 0.484 nan 8.310 nan 0.000 0.459 69 S N 1.811 117.505 115.700 -0.011 0.000 2.570 69 S HA 0.520 4.990 4.470 0.000 0.000 0.286 69 S C -2.377 172.221 174.600 -0.003 0.000 1.099 69 S CA -1.314 56.881 58.200 -0.008 0.000 0.913 69 S CB 2.131 65.325 63.200 -0.008 0.000 1.085 69 S HN 0.174 nan 8.310 nan 0.000 0.480 70 P HA -0.022 nan 4.420 nan 0.000 0.231 70 P C 0.785 178.086 177.300 0.002 0.000 1.158 70 P CA 0.752 63.853 63.100 0.001 0.000 0.763 70 P CB -0.030 31.671 31.700 0.002 0.000 0.805 71 S N 0.087 115.787 115.700 -0.000 0.000 2.402 71 S HA -0.022 4.448 4.470 0.000 0.000 0.229 71 S C 1.385 175.986 174.600 0.001 0.000 1.021 71 S CA 0.602 58.802 58.200 -0.000 0.000 0.974 71 S CB -0.945 62.253 63.200 -0.003 0.000 0.800 71 S HN 0.208 nan 8.310 nan 0.000 0.484 72 V N 1.781 121.696 119.914 0.001 0.000 2.834 72 V HA 0.343 4.463 4.120 0.000 0.000 0.301 72 V C 1.464 177.563 176.094 0.009 0.000 1.066 72 V CA -0.638 61.665 62.300 0.004 0.000 1.052 72 V CB 0.993 32.818 31.823 0.004 0.000 1.021 72 V HN 0.257 nan 8.190 nan 0.000 0.480 73 E N 2.917 123.124 120.200 0.011 0.000 2.051 73 E HA -0.008 4.342 4.350 0.000 0.000 0.189 73 E C 0.828 177.441 176.600 0.022 0.000 0.979 73 E CA 1.455 57.864 56.400 0.014 0.000 0.803 73 E CB -0.874 28.834 29.700 0.012 0.000 0.761 73 E HN 0.929 nan 8.360 nan 0.000 0.451 74 T N -0.781 113.790 114.554 0.029 0.000 2.829 74 T HA 0.744 5.094 4.350 0.000 0.000 0.280 74 T C 0.008 174.736 174.700 0.047 0.000 0.999 74 T CA -0.466 61.659 62.100 0.043 0.000 0.983 74 T CB 1.945 70.846 68.868 0.055 0.000 0.968 74 T HN 0.388 nan 8.240 nan 0.000 0.446 75 A N 2.905 125.757 122.820 0.054 0.000 2.583 75 A HA 0.227 4.547 4.320 0.000 0.000 0.249 75 A C 1.082 178.696 177.584 0.050 0.000 1.035 75 A CA 0.287 52.354 52.037 0.049 0.000 0.777 75 A CB -0.267 18.771 19.000 0.064 0.000 0.942 75 A HN 0.974 nan 8.150 nan 0.000 0.516 76 D N 1.643 122.053 120.400 0.016 0.000 2.563 76 D HA 0.210 4.850 4.640 0.000 0.000 0.237 76 D C -0.622 175.637 176.300 -0.068 0.000 1.282 76 D CA 0.001 53.995 54.000 -0.009 0.000 0.816 76 D CB 0.033 40.829 40.800 -0.007 0.000 1.066 76 D HN 0.200 nan 8.370 nan 0.000 0.501 77 V N 1.407 121.284 119.914 -0.060 0.000 2.656 77 V HA 0.308 4.428 4.120 0.000 0.000 0.307 77 V C -0.563 175.480 176.094 -0.085 0.000 1.051 77 V CA -0.869 61.376 62.300 -0.091 0.000 0.893 77 V CB 2.292 34.076 31.823 -0.064 0.000 0.999 77 V HN 0.088 nan 8.190 nan 0.000 0.426 78 L N 4.920 126.059 121.223 -0.139 0.000 2.357 78 L HA 0.628 4.968 4.340 0.000 0.000 0.273 78 L C -0.176 176.661 176.870 -0.056 0.000 1.080 78 L CA -0.072 54.697 54.840 -0.118 0.000 0.803 78 L CB 1.740 43.654 42.059 -0.241 0.000 1.174 78 L HN 0.435 nan 8.230 nan 0.000 0.443 79 V N 3.818 123.730 119.914 -0.004 0.000 2.445 79 V HA 0.330 4.450 4.120 0.000 0.000 0.283 79 V C -0.478 175.660 176.094 0.073 0.000 1.014 79 V CA -0.644 61.676 62.300 0.033 0.000 0.852 79 V CB 1.819 33.659 31.823 0.027 0.000 1.021 79 V HN 0.377 nan 8.190 nan 0.000 0.435 80 V N 4.349 124.325 119.914 0.104 0.000 2.275 80 V HA 0.405 4.525 4.120 0.000 0.000 0.272 80 V C 0.503 176.663 176.094 0.111 0.000 1.028 80 V CA -0.527 61.837 62.300 0.107 0.000 0.810 80 V CB 0.446 32.330 31.823 0.102 0.000 1.043 80 V HN 1.086 nan 8.190 nan 0.000 0.453 81 N N 3.957 122.727 118.700 0.117 0.000 2.726 81 N HA -0.186 4.554 4.740 0.000 0.000 0.253 81 N C 1.085 176.651 175.510 0.093 0.000 1.059 81 N CA 0.407 53.517 53.050 0.100 0.000 0.701 81 N CB -0.781 37.756 38.487 0.083 0.000 0.899 81 N HN 1.261 nan 8.380 nan 0.000 0.548 82 G N -0.278 108.573 108.800 0.085 0.000 2.212 82 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 82 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 82 G C -0.100 174.848 174.900 0.080 0.000 1.002 82 G CA 1.127 46.267 45.100 0.067 0.000 0.729 82 G HN 0.896 nan 8.290 nan 0.000 0.517 83 H N -0.134 118.944 119.070 0.013 0.000 2.458 83 H HA 0.692 5.248 4.556 0.000 0.000 0.330 83 H C 0.565 175.893 175.328 -0.000 0.000 1.111 83 H CA -0.955 55.097 56.048 0.006 0.000 1.245 83 H CB 0.666 30.432 29.762 0.008 0.000 1.456 83 H HN 0.231 nan 8.280 nan 0.000 0.488 84 R N 5.054 125.341 120.500 -0.354 0.000 2.229 84 R HA 0.335 4.675 4.340 0.000 0.000 0.328 84 R C -0.755 175.460 176.300 -0.141 0.000 1.009 84 R CA -0.586 55.401 56.100 -0.188 0.000 0.864 84 R CB 0.831 31.024 30.300 -0.178 0.000 1.085 84 R HN 0.522 nan 8.270 nan 0.000 0.453 85 I N 2.549 123.095 120.570 -0.040 0.000 2.441 85 I HA 0.279 4.449 4.170 0.000 0.000 0.295 85 I C 0.119 176.141 176.117 -0.159 0.000 0.994 85 I CA -0.567 60.695 61.300 -0.062 0.000 1.144 85 I CB 1.704 39.630 38.000 -0.122 0.000 1.314 85 I HN 0.222 nan 8.210 nan 0.000 0.445 86 K N 4.060 124.372 120.400 -0.147 0.000 2.159 86 K HA 0.460 4.780 4.320 0.000 0.000 0.266 86 K C -1.241 175.208 176.600 -0.251 0.000 0.975 86 K CA -0.626 55.562 56.287 -0.166 0.000 0.865 86 K CB 1.604 34.047 32.500 -0.095 0.000 1.087 86 K HN 0.581 nan 8.250 nan 0.000 0.446 87 C N 3.783 122.910 119.300 -0.288 0.000 2.158 87 C HA 0.234 4.694 4.460 0.000 0.000 0.350 87 C C 0.467 175.351 174.990 -0.176 0.000 1.064 87 C CA -0.945 57.847 59.018 -0.376 0.000 1.507 87 C CB -1.028 26.438 27.740 -0.457 0.000 1.934 87 C HN 0.398 nan 8.230 nan 0.000 0.479 88 V N 3.767 123.594 119.914 -0.145 0.000 2.567 88 V HA 0.269 4.389 4.120 0.000 0.000 0.289 88 V C 0.334 176.414 176.094 -0.024 0.000 1.049 88 V CA -0.500 61.748 62.300 -0.087 0.000 0.969 88 V CB 1.425 33.175 31.823 -0.121 0.000 0.995 88 V HN 0.681 nan 8.190 nan 0.000 0.471 89 K N 3.931 124.323 120.400 -0.013 0.000 2.350 89 K HA 0.447 4.767 4.320 0.000 0.000 0.279 89 K C 0.171 176.779 176.600 0.013 0.000 1.027 89 K CA 0.225 56.528 56.287 0.026 0.000 0.969 89 K CB 0.642 33.150 32.500 0.013 0.000 0.954 89 K HN 0.867 nan 8.250 nan 0.000 0.474 90 A N 4.722 127.582 122.820 0.068 0.000 2.511 90 A HA 0.126 4.446 4.320 0.000 0.000 0.242 90 A C -0.466 177.152 177.584 0.056 0.000 1.069 90 A CA 0.045 52.135 52.037 0.088 0.000 0.763 90 A CB 0.076 19.157 19.000 0.136 0.000 1.001 90 A HN 0.686 nan 8.150 nan 0.000 0.498 91 Q N 1.123 120.955 119.800 0.052 0.000 2.337 91 Q HA 0.315 4.655 4.340 0.000 0.000 0.266 91 Q C 0.727 176.772 176.000 0.075 0.000 1.023 91 Q CA -0.627 55.188 55.803 0.021 0.000 0.829 91 Q CB 1.821 30.524 28.738 -0.059 0.000 1.306 91 Q HN 0.857 nan 8.270 nan 0.000 0.449 92 R N 0.652 121.194 120.500 0.070 0.000 2.120 92 R HA -0.048 4.292 4.340 0.000 0.000 0.234 92 R C 0.405 176.755 176.300 0.083 0.000 1.123 92 R CA 0.817 56.990 56.100 0.122 0.000 0.975 92 R CB 0.282 30.631 30.300 0.083 0.000 0.866 92 R HN 0.376 nan 8.270 nan 0.000 0.446 93 N N -0.393 118.281 118.700 -0.044 0.000 2.342 93 N HA 0.160 4.900 4.740 0.000 0.000 0.293 93 N C -2.228 173.108 175.510 -0.289 0.000 1.026 93 N CA -2.467 50.482 53.050 -0.168 0.000 0.857 93 N CB 2.000 40.427 38.487 -0.100 0.000 1.256 93 N HN -0.328 nan 8.380 nan 0.000 0.484 94 P HA -0.124 nan 4.420 nan 0.000 0.217 94 P C 0.626 177.801 177.300 -0.210 0.000 1.148 94 P CA 1.458 64.243 63.100 -0.526 0.000 0.828 94 P CB 0.269 31.342 31.700 -1.045 0.000 0.783 95 A N -0.405 122.313 122.820 -0.171 0.000 2.019 95 A HA -0.193 4.127 4.320 0.000 0.000 0.219 95 A C 1.883 179.418 177.584 -0.082 0.000 1.164 95 A CA 1.622 53.611 52.037 -0.079 0.000 0.644 95 A CB -1.131 17.827 19.000 -0.069 0.000 0.805 95 A HN 0.142 nan 8.150 nan 0.000 0.449 96 D N -0.464 119.867 120.400 -0.115 0.000 2.363 96 D HA 0.074 4.714 4.640 0.000 0.000 0.226 96 D C 0.082 176.268 176.300 -0.190 0.000 1.020 96 D CA 0.272 54.200 54.000 -0.120 0.000 0.892 96 D CB 0.028 40.769 40.800 -0.098 0.000 0.900 96 D HN 0.365 nan 8.370 nan 0.000 0.531 97 L N 2.782 123.835 121.223 -0.283 0.000 2.319 97 L HA 0.143 4.483 4.340 0.000 0.000 0.280 97 L C -1.672 174.837 176.870 -0.601 0.000 1.099 97 L CA -1.548 52.944 54.840 -0.579 0.000 0.828 97 L CB 0.999 42.533 42.059 -0.875 0.000 1.150 97 L HN -0.243 nan 8.230 nan 0.000 0.442 98 P HA -0.079 nan 4.420 nan 0.000 0.237 98 P C 0.406 177.641 177.300 -0.108 0.000 1.701 98 P CA 0.297 63.254 63.100 -0.238 0.000 0.955 98 P CB -0.261 31.335 31.700 -0.173 0.000 1.937 99 W N 0.934 122.236 121.300 0.004 0.000 2.407 99 W HA -0.022 4.638 4.660 -0.000 0.000 0.305 99 W C 2.566 179.082 176.519 -0.006 0.000 1.196 99 W CA 0.673 58.015 57.345 -0.004 0.000 1.311 99 W CB -0.787 28.671 29.460 -0.003 0.000 1.135 99 W HN 0.165 nan 8.180 nan 0.000 0.514 100 G N 0.307 109.243 108.800 0.226 0.000 2.443 100 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 100 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 100 G C 1.527 176.478 174.900 0.085 0.000 1.131 100 G CA 0.830 46.005 45.100 0.124 0.000 0.775 100 G HN 0.024 nan 8.290 nan 0.000 0.547 101 K N 0.564 121.007 120.400 0.070 0.000 2.001 101 K HA 0.078 4.398 4.320 0.000 0.000 0.208 101 K C 2.394 179.025 176.600 0.051 0.000 1.048 101 K CA 0.756 57.066 56.287 0.038 0.000 0.932 101 K CB -0.475 32.029 32.500 0.006 0.000 0.715 101 K HN 0.349 nan 8.250 nan 0.000 0.437 102 L N -0.110 121.162 121.223 0.081 0.000 2.362 102 L HA -0.021 4.319 4.340 0.000 0.000 0.219 102 L C 1.254 178.183 176.870 0.098 0.000 1.134 102 L CA 0.875 55.770 54.840 0.092 0.000 0.807 102 L CB -0.332 41.814 42.059 0.144 0.000 0.927 102 L HN 0.631 nan 8.230 nan 0.000 0.447 103 G N -0.085 108.779 108.800 0.106 0.000 2.132 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.228 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.228 103 G C 0.086 175.036 174.900 0.084 0.000 1.000 103 G CA -0.057 45.091 45.100 0.081 0.000 0.693 103 G HN 0.084 nan 8.290 nan 0.000 0.515 104 V N 0.725 120.710 119.914 0.119 0.000 2.649 104 V HA 0.441 4.561 4.120 0.000 0.000 0.292 104 V C 0.861 176.944 176.094 -0.018 0.000 1.055 104 V CA 0.441 62.767 62.300 0.042 0.000 1.023 104 V CB 1.567 33.401 31.823 0.020 0.000 0.992 104 V HN 0.312 nan 8.190 nan 0.000 0.480 105 D N 1.273 121.650 120.400 -0.039 0.000 2.929 105 D HA 0.095 4.735 4.640 0.000 0.000 0.291 105 D C -0.140 175.996 176.300 -0.274 0.000 1.086 105 D CA 0.659 54.596 54.000 -0.104 0.000 0.971 105 D CB 0.196 41.000 40.800 0.008 0.000 1.275 105 D HN 0.496 nan 8.370 nan 0.000 0.469 106 Y N 1.305 121.497 120.300 -0.180 0.000 2.341 106 Y HA 0.439 4.989 4.550 -0.000 0.000 0.340 106 Y C 0.177 175.866 175.900 -0.352 0.000 0.997 106 Y CA -0.629 57.348 58.100 -0.206 0.000 1.149 106 Y CB 1.643 40.020 38.460 -0.140 0.000 1.171 106 Y HN -0.335 nan 8.280 nan 0.000 0.494 107 V N 5.864 125.587 119.914 -0.319 0.000 2.459 107 V HA 0.363 4.483 4.120 0.000 0.000 0.295 107 V C -0.117 175.843 176.094 -0.223 0.000 1.029 107 V CA -0.969 61.031 62.300 -0.501 0.000 0.874 107 V CB 1.710 32.964 31.823 -0.947 0.000 0.985 107 V HN 0.602 nan 8.190 nan 0.000 0.438 108 I N 4.014 124.496 120.570 -0.146 0.000 2.297 108 I HA 0.302 4.472 4.170 0.000 0.000 0.291 108 I C 0.036 176.183 176.117 0.051 0.000 1.033 108 I CA -0.301 60.990 61.300 -0.015 0.000 1.253 108 I CB 1.277 39.283 38.000 0.010 0.000 1.396 108 I HN 0.580 nan 8.210 nan 0.000 0.476 109 E N 5.750 126.017 120.200 0.112 0.000 2.014 109 E HA 0.206 4.556 4.350 0.000 0.000 0.275 109 E C -0.209 176.529 176.600 0.229 0.000 0.997 109 E CA -0.360 56.181 56.400 0.235 0.000 0.804 109 E CB 0.590 30.474 29.700 0.307 0.000 1.090 109 E HN 0.482 nan 8.360 nan 0.000 0.401 110 S N 1.588 117.432 115.700 0.241 0.000 2.794 110 S HA 0.083 4.553 4.470 0.000 0.000 0.244 110 S C 0.772 175.493 174.600 0.201 0.000 1.045 110 S CA 0.013 58.337 58.200 0.205 0.000 1.114 110 S CB -0.193 63.121 63.200 0.190 0.000 1.085 110 S HN 0.402 nan 8.310 nan 0.000 0.488 111 T N -2.825 111.859 114.554 0.216 0.000 3.044 111 T HA 0.478 4.828 4.350 0.000 0.000 0.255 111 T C 1.841 176.554 174.700 0.022 0.000 1.073 111 T CA 0.987 63.177 62.100 0.151 0.000 1.125 111 T CB -0.362 68.621 68.868 0.192 0.000 0.908 111 T HN 1.412 nan 8.240 nan 0.000 0.480 112 G N 1.491 110.294 108.800 0.005 0.000 2.268 112 G HA2 -0.262 3.698 3.960 0.000 0.000 0.240 112 G HA3 -0.262 3.698 3.960 0.000 0.000 0.240 112 G C 0.837 175.637 174.900 -0.167 0.000 1.010 112 G CA 0.339 45.413 45.100 -0.044 0.000 0.618 112 G HN 0.532 nan 8.290 nan 0.000 0.516 113 L N -0.541 120.440 121.223 -0.403 0.000 2.478 113 L HA 0.318 4.658 4.340 0.000 0.000 0.223 113 L C 0.839 177.162 176.870 -0.912 0.000 1.140 113 L CA 0.644 55.042 54.840 -0.736 0.000 0.842 113 L CB -0.099 41.322 42.059 -1.062 0.000 0.953 113 L HN 0.237 nan 8.230 nan 0.000 0.452 114 F N -1.266 118.727 119.950 0.072 0.000 2.597 114 F HA 0.159 4.686 4.527 0.000 0.000 0.336 114 F C 1.486 177.326 175.800 0.065 0.000 1.432 114 F CA -0.731 57.304 58.000 0.058 0.000 1.120 114 F CB -0.376 38.653 39.000 0.049 0.000 1.253 114 F HN -0.151 nan 8.300 nan 0.000 0.546 115 T N -4.328 110.297 114.554 0.117 0.000 3.160 115 T HA -0.000 4.350 4.350 0.000 0.000 0.257 115 T C 0.157 174.916 174.700 0.098 0.000 1.147 115 T CA 0.087 62.247 62.100 0.101 0.000 1.064 115 T CB -0.282 68.617 68.868 0.051 0.000 0.949 115 T HN 0.232 nan 8.240 nan 0.000 0.526 116 D N 0.535 121.006 120.400 0.117 0.000 2.233 116 D HA 0.371 5.011 4.640 0.000 0.000 0.240 116 D C 1.174 177.536 176.300 0.105 0.000 1.074 116 D CA -0.723 53.334 54.000 0.095 0.000 0.838 116 D CB 1.519 42.370 40.800 0.085 0.000 1.124 116 D HN -0.044 nan 8.370 nan 0.000 0.475 117 K N 2.911 123.362 120.400 0.086 0.000 2.108 117 K HA -0.273 4.047 4.320 0.000 0.000 0.219 117 K C 1.260 177.904 176.600 0.075 0.000 1.054 117 K CA 1.933 58.269 56.287 0.082 0.000 0.945 117 K CB -0.441 32.101 32.500 0.069 0.000 0.728 117 K HN 0.508 nan 8.250 nan 0.000 0.462 118 L N 0.681 121.941 121.223 0.063 0.000 2.109 118 L HA -0.013 4.327 4.340 0.000 0.000 0.207 118 L C 2.173 179.064 176.870 0.036 0.000 1.086 118 L CA 1.684 56.552 54.840 0.045 0.000 0.760 118 L CB -0.369 41.714 42.059 0.040 0.000 0.910 118 L HN 0.169 nan 8.230 nan 0.000 0.437 119 K N -0.696 119.743 120.400 0.065 0.000 2.366 119 K HA 0.072 4.392 4.320 0.000 0.000 0.198 119 K C 2.024 178.602 176.600 -0.037 0.000 1.044 119 K CA 0.811 57.126 56.287 0.048 0.000 0.973 119 K CB -0.038 32.590 32.500 0.213 0.000 0.767 119 K HN 0.281 nan 8.250 nan 0.000 0.475 120 A N 1.288 124.135 122.820 0.044 0.000 1.975 120 A HA -0.094 4.226 4.320 0.000 0.000 0.215 120 A C 1.697 179.299 177.584 0.030 0.000 1.170 120 A CA 0.880 52.950 52.037 0.056 0.000 0.656 120 A CB -0.104 18.984 19.000 0.146 0.000 0.821 120 A HN 0.216 nan 8.150 nan 0.000 0.449 121 E N -0.250 119.968 120.200 0.030 0.000 2.265 121 E HA -0.092 4.258 4.350 0.000 0.000 0.196 121 E C 1.929 178.534 176.600 0.009 0.000 0.996 121 E CA 0.544 56.966 56.400 0.038 0.000 0.832 121 E CB -0.292 29.426 29.700 0.030 0.000 0.756 121 E HN 0.624 nan 8.360 nan 0.000 0.491 122 G N 0.635 109.390 108.800 -0.075 0.000 2.499 122 G HA2 -0.290 3.670 3.960 0.000 0.000 0.221 122 G HA3 -0.290 3.670 3.960 0.000 0.000 0.221 122 G C 1.192 176.075 174.900 -0.029 0.000 1.109 122 G CA 0.827 45.861 45.100 -0.110 0.000 0.749 122 G HN 0.282 nan 8.290 nan 0.000 0.568 123 H N 0.426 119.540 119.070 0.073 0.000 2.326 123 H HA 0.063 4.619 4.556 0.000 0.000 0.301 123 H C 2.741 178.176 175.328 0.178 0.000 1.081 123 H CA 0.951 57.121 56.048 0.202 0.000 1.334 123 H CB -0.301 29.536 29.762 0.125 0.000 1.385 123 H HN 0.351 nan 8.280 nan 0.000 0.504 124 I N 0.584 121.276 120.570 0.203 0.000 2.286 124 I HA -0.256 3.914 4.170 0.000 0.000 0.248 124 I C 2.234 178.404 176.117 0.089 0.000 1.115 124 I CA 1.246 62.607 61.300 0.101 0.000 1.392 124 I CB -0.114 37.916 38.000 0.049 0.000 1.065 124 I HN 0.122 nan 8.210 nan 0.000 0.418 125 K N 0.602 121.050 120.400 0.079 0.000 2.148 125 K HA -0.056 4.264 4.320 0.000 0.000 0.204 125 K C 1.902 178.544 176.600 0.071 0.000 1.050 125 K CA 1.188 57.504 56.287 0.049 0.000 0.942 125 K CB -0.322 32.189 32.500 0.017 0.000 0.724 125 K HN 0.384 nan 8.250 nan 0.000 0.446 126 G N -0.764 108.118 108.800 0.136 0.000 2.848 126 G HA2 0.126 4.086 3.960 0.000 0.000 0.208 126 G HA3 0.126 4.086 3.960 0.000 0.000 0.208 126 G C 0.760 175.783 174.900 0.205 0.000 1.152 126 G CA 0.441 45.623 45.100 0.138 0.000 0.789 126 G HN 0.410 nan 8.290 nan 0.000 0.531 127 G N -1.769 107.146 108.800 0.191 0.000 2.184 127 G HA2 0.169 4.129 3.960 0.000 0.000 0.206 127 G HA3 0.169 4.129 3.960 0.000 0.000 0.206 127 G C 0.495 175.486 174.900 0.152 0.000 0.995 127 G CA 0.110 45.308 45.100 0.163 0.000 0.651 127 G HN 1.182 nan 8.290 nan 0.000 0.511 128 A N -0.064 122.843 122.820 0.146 0.000 2.332 128 A HA 0.788 5.108 4.320 0.000 0.000 0.258 128 A C 1.168 178.713 177.584 -0.066 0.000 1.087 128 A CA 1.029 53.036 52.037 -0.049 0.000 0.802 128 A CB 0.834 19.713 19.000 -0.201 0.000 1.042 128 A HN 0.357 nan 8.150 nan 0.000 0.489 129 K N -0.377 119.925 120.400 -0.162 0.000 2.190 129 K HA 0.103 4.423 4.320 0.000 0.000 0.202 129 K C -0.085 176.427 176.600 -0.146 0.000 1.045 129 K CA 0.690 56.884 56.287 -0.155 0.000 0.976 129 K CB 0.047 32.416 32.500 -0.217 0.000 0.849 129 K HN 0.576 nan 8.250 nan 0.000 0.468 130 K N 1.042 121.246 120.400 -0.326 0.000 2.385 130 K HA 0.401 4.721 4.320 0.000 0.000 0.248 130 K C -1.131 175.386 176.600 -0.140 0.000 0.955 130 K CA -0.811 55.352 56.287 -0.206 0.000 0.816 130 K CB 2.545 34.845 32.500 -0.335 0.000 1.250 130 K HN -0.129 nan 8.250 nan 0.000 0.434 131 V N 1.158 121.067 119.914 -0.008 0.000 2.709 131 V HA 0.415 4.535 4.120 0.000 0.000 0.308 131 V C -0.653 175.477 176.094 0.059 0.000 1.062 131 V CA -1.038 61.275 62.300 0.021 0.000 0.901 131 V CB 2.161 34.047 31.823 0.105 0.000 1.003 131 V HN 0.448 nan 8.190 nan 0.000 0.425 132 V N 5.481 125.425 119.914 0.049 0.000 2.350 132 V HA 0.489 4.609 4.120 0.000 0.000 0.285 132 V C -0.173 175.971 176.094 0.083 0.000 1.014 132 V CA -0.361 61.968 62.300 0.048 0.000 0.831 132 V CB 1.362 33.192 31.823 0.012 0.000 1.000 132 V HN 0.693 nan 8.190 nan 0.000 0.433 133 I N 4.006 124.640 120.570 0.106 0.000 2.312 133 I HA 0.216 4.386 4.170 0.000 0.000 0.291 133 I C 1.040 177.252 176.117 0.158 0.000 1.031 133 I CA -0.143 61.243 61.300 0.144 0.000 1.293 133 I CB 1.639 39.726 38.000 0.144 0.000 1.403 133 I HN 0.705 nan 8.210 nan 0.000 0.484 134 S N 5.238 121.055 115.700 0.195 0.000 3.870 134 S HA 0.582 5.052 4.470 0.000 0.000 0.198 134 S C 0.141 174.905 174.600 0.273 0.000 1.336 134 S CA -0.309 58.081 58.200 0.317 0.000 1.049 134 S CB -0.486 62.903 63.200 0.314 0.000 1.412 134 S HN 0.828 nan 8.310 nan 0.000 0.448 135 A N 1.058 124.010 122.820 0.220 0.000 2.481 135 A HA 0.662 4.982 4.320 0.000 0.000 0.295 135 A C -3.434 174.207 177.584 0.094 0.000 0.986 135 A CA -1.386 50.706 52.037 0.093 0.000 0.617 135 A CB -0.065 18.971 19.000 0.061 0.000 1.364 135 A HN 0.357 nan 8.150 nan 0.000 0.452 136 P HA 0.526 nan 4.420 nan 0.000 0.274 136 P C -0.548 176.778 177.300 0.043 0.000 1.231 136 P CA 0.238 63.363 63.100 0.041 0.000 0.790 136 P CB 1.200 32.911 31.700 0.018 0.000 0.951 137 A N 1.492 124.337 122.820 0.042 0.000 2.414 137 A HA 0.662 4.982 4.320 0.000 0.000 0.306 137 A C -0.245 177.362 177.584 0.037 0.000 1.054 137 A CA -0.406 51.659 52.037 0.048 0.000 0.724 137 A CB 1.010 20.048 19.000 0.063 0.000 1.267 137 A HN 0.505 nan 8.150 nan 0.000 0.418 138 S N 0.448 116.172 115.700 0.040 0.000 2.687 138 S HA 0.758 5.228 4.470 0.000 0.000 0.283 138 S C 0.936 175.562 174.600 0.042 0.000 1.170 138 S CA 0.148 58.369 58.200 0.034 0.000 1.008 138 S CB 1.406 64.624 63.200 0.030 0.000 1.026 138 S HN 2.622 nan 8.310 nan 0.000 0.541 139 G N -0.143 108.679 108.800 0.037 0.000 2.213 139 G HA2 0.207 4.167 3.960 0.000 0.000 0.236 139 G HA3 0.207 4.167 3.960 0.000 0.000 0.236 139 G C 0.982 175.907 174.900 0.041 0.000 0.991 139 G CA 0.261 45.386 45.100 0.040 0.000 0.629 139 G HN 2.404 nan 8.290 nan 0.000 0.517 140 G N -0.905 107.918 108.800 0.038 0.000 2.145 140 G HA2 0.351 4.311 3.960 0.000 0.000 0.176 140 G HA3 0.351 4.311 3.960 0.000 0.000 0.176 140 G C 0.606 175.532 174.900 0.043 0.000 1.013 140 G CA 0.961 46.084 45.100 0.037 0.000 0.689 140 G HN 2.211 nan 8.290 nan 0.000 0.506 141 A N -0.262 122.585 122.820 0.045 0.000 2.386 141 A HA 0.699 5.019 4.320 0.000 0.000 0.248 141 A C 0.690 178.275 177.584 0.001 0.000 1.082 141 A CA 0.396 52.460 52.037 0.045 0.000 0.789 141 A CB 0.505 19.541 19.000 0.060 0.000 1.025 141 A HN 0.800 nan 8.150 nan 0.000 0.490 142 K N 1.032 121.408 120.400 -0.040 0.000 2.379 142 K HA 0.268 4.588 4.320 0.000 0.000 0.284 142 K C -0.529 176.015 176.600 -0.094 0.000 1.044 142 K CA 0.652 56.846 56.287 -0.156 0.000 0.974 142 K CB -0.015 32.241 32.500 -0.407 0.000 0.962 142 K HN 0.558 nan 8.250 nan 0.000 0.474 143 T N 5.860 120.361 114.554 -0.088 0.000 2.749 143 T HA 0.495 4.845 4.350 0.000 0.000 0.287 143 T C -0.177 174.473 174.700 -0.083 0.000 0.970 143 T CA -0.449 61.617 62.100 -0.058 0.000 0.980 143 T CB 0.149 68.997 68.868 -0.033 0.000 0.924 143 T HN 0.464 nan 8.240 nan 0.000 0.456 144 I N 3.228 123.748 120.570 -0.084 0.000 2.466 144 I HA 0.401 4.572 4.170 0.000 0.000 0.289 144 I C -0.714 175.337 176.117 -0.111 0.000 1.026 144 I CA -0.951 60.281 61.300 -0.114 0.000 1.078 144 I CB 2.083 40.003 38.000 -0.134 0.000 1.249 144 I HN 0.287 nan 8.210 nan 0.000 0.429 145 V N 6.827 126.670 119.914 -0.117 0.000 2.370 145 V HA 0.356 4.476 4.120 0.000 0.000 0.283 145 V C 0.367 176.369 176.094 -0.152 0.000 1.023 145 V CA -0.740 61.493 62.300 -0.113 0.000 0.857 145 V CB 1.543 33.314 31.823 -0.087 0.000 0.985 145 V HN 0.589 nan 8.190 nan 0.000 0.443 146 M N 3.822 123.326 119.600 -0.161 0.000 2.269 146 M HA 0.250 4.730 4.480 0.000 0.000 0.350 146 M C 1.334 177.551 176.300 -0.138 0.000 1.429 146 M CA 1.186 56.378 55.300 -0.180 0.000 1.063 146 M CB -0.340 32.161 32.600 -0.165 0.000 1.841 146 M HN 1.058 nan 8.290 nan 0.000 0.455 147 G N 2.702 111.419 108.800 -0.137 0.000 2.195 147 G HA2 -0.175 3.785 3.960 0.000 0.000 0.224 147 G HA3 -0.175 3.785 3.960 0.000 0.000 0.224 147 G C 0.429 175.221 174.900 -0.180 0.000 0.990 147 G CA 0.171 45.214 45.100 -0.094 0.000 0.639 147 G HN 0.534 nan 8.290 nan 0.000 0.514 148 V N 0.723 120.490 119.914 -0.246 0.000 2.950 148 V HA 0.246 4.366 4.120 0.000 0.000 0.231 148 V C 1.503 177.495 176.094 -0.169 0.000 1.205 148 V CA 1.640 63.676 62.300 -0.440 0.000 1.239 148 V CB 0.379 31.977 31.823 -0.374 0.000 1.050 148 V HN 0.631 nan 8.190 nan 0.000 0.498 149 N N 0.339 118.966 118.700 -0.121 0.000 2.232 149 N HA -0.033 4.707 4.740 0.000 0.000 0.240 149 N C 1.402 176.774 175.510 -0.230 0.000 1.307 149 N CA 0.118 53.077 53.050 -0.152 0.000 0.859 149 N CB -0.005 38.376 38.487 -0.176 0.000 1.260 149 N HN 0.471 nan 8.380 nan 0.000 0.501 150 Q N 1.754 121.442 119.800 -0.188 0.000 2.368 150 Q HA -0.240 4.100 4.340 0.000 0.000 0.210 150 Q C 1.143 177.050 176.000 -0.156 0.000 0.982 150 Q CA 1.853 57.457 55.803 -0.332 0.000 0.884 150 Q CB -1.227 27.099 28.738 -0.687 0.000 0.933 150 Q HN 0.815 nan 8.270 nan 0.000 0.460 151 H N -0.141 118.920 119.070 -0.014 0.000 2.491 151 H HA 0.110 4.666 4.556 -0.000 0.000 0.290 151 H C 1.238 176.683 175.328 0.196 0.000 1.050 151 H CA 1.157 57.313 56.048 0.180 0.000 1.309 151 H CB -0.166 29.664 29.762 0.115 0.000 1.392 151 H HN 0.373 nan 8.280 nan 0.000 0.554 152 E N 0.267 120.277 120.200 -0.316 0.000 2.401 152 E HA -0.170 4.180 4.350 0.000 0.000 0.199 152 E C -0.305 176.385 176.600 0.150 0.000 1.023 152 E CA 0.092 56.412 56.400 -0.134 0.000 0.859 152 E CB -0.131 29.442 29.700 -0.212 0.000 0.780 152 E HN 0.524 nan 8.360 nan 0.000 0.523 153 Y N 2.459 122.830 120.300 0.118 0.000 2.632 153 Y HA -0.057 4.493 4.550 0.000 0.000 0.329 153 Y C -0.011 176.022 175.900 0.221 0.000 1.174 153 Y CA -0.602 57.662 58.100 0.275 0.000 1.469 153 Y CB 0.454 39.090 38.460 0.294 0.000 1.242 153 Y HN -0.219 nan 8.280 nan 0.000 0.540 154 S N 6.350 121.743 115.700 -0.512 0.000 2.519 154 S HA 0.446 4.916 4.470 0.000 0.000 0.309 154 S C -2.390 171.621 174.600 -0.983 0.000 1.100 154 S CA -1.582 56.215 58.200 -0.671 0.000 1.059 154 S CB 2.337 65.220 63.200 -0.528 0.000 1.008 154 S HN 0.500 nan 8.310 nan 0.000 0.478 155 P HA 0.022 nan 4.420 nan 0.000 0.222 155 P C 1.325 178.434 177.300 -0.319 0.000 1.147 155 P CA 1.212 64.046 63.100 -0.443 0.000 0.790 155 P CB 0.043 31.636 31.700 -0.179 0.000 0.780 156 A N -1.232 121.416 122.820 -0.287 0.000 1.975 156 A HA -0.018 4.302 4.320 0.000 0.000 0.215 156 A C 2.067 179.611 177.584 -0.066 0.000 1.170 156 A CA 1.696 53.658 52.037 -0.126 0.000 0.656 156 A CB -0.682 18.244 19.000 -0.122 0.000 0.821 156 A HN 0.140 nan 8.150 nan 0.000 0.449 157 S N -1.472 114.021 115.700 -0.344 0.000 2.564 157 S HA 0.137 4.607 4.470 0.000 0.000 0.231 157 S C 0.179 174.646 174.600 -0.222 0.000 1.067 157 S CA -0.336 57.707 58.200 -0.262 0.000 0.908 157 S CB -0.107 62.838 63.200 -0.424 0.000 0.809 157 S HN 0.719 nan 8.310 nan 0.000 0.491 158 H N 1.124 119.985 119.070 -0.348 0.000 2.787 158 H HA 0.358 4.914 4.556 0.000 0.000 0.275 158 H C 0.298 175.451 175.328 -0.291 0.000 1.183 158 H CA -0.221 55.717 56.048 -0.184 0.000 1.290 158 H CB 0.417 30.158 29.762 -0.035 0.000 1.438 158 H HN 0.312 nan 8.280 nan 0.000 0.487 159 H N 1.053 120.236 119.070 0.187 0.000 2.545 159 H HA 0.135 4.691 4.556 0.000 0.000 0.283 159 H C 0.201 175.594 175.328 0.107 0.000 0.997 159 H CA 0.106 56.224 56.048 0.116 0.000 1.269 159 H CB 0.959 30.752 29.762 0.051 0.000 1.451 159 H HN 0.257 nan 8.280 nan 0.000 0.508 160 V N 2.546 122.582 119.914 0.203 0.000 2.328 160 V HA 0.292 4.412 4.120 0.000 0.000 0.278 160 V C -0.344 175.822 176.094 0.121 0.000 1.021 160 V CA -0.545 61.843 62.300 0.145 0.000 0.838 160 V CB 1.430 33.333 31.823 0.133 0.000 0.999 160 V HN 0.004 nan 8.190 nan 0.000 0.447 161 V N 3.451 123.425 119.914 0.099 0.000 3.103 161 V HA 0.754 4.874 4.120 0.000 0.000 0.318 161 V C 0.008 176.129 176.094 0.044 0.000 1.114 161 V CA -0.527 61.807 62.300 0.057 0.000 1.020 161 V CB 2.379 34.235 31.823 0.054 0.000 1.085 161 V HN 0.825 nan 8.190 nan 0.000 0.446 162 S N 0.794 116.506 115.700 0.020 0.000 2.571 162 S HA 0.352 4.822 4.470 0.000 0.000 0.284 162 S C -0.155 174.459 174.600 0.023 0.000 1.128 162 S CA -0.673 57.552 58.200 0.042 0.000 0.970 162 S CB 1.202 64.429 63.200 0.044 0.000 1.039 162 S HN 0.836 nan 8.310 nan 0.000 0.485 163 N N 3.156 121.889 118.700 0.054 0.000 2.378 163 N HA 0.368 5.108 4.740 0.000 0.000 0.243 163 N C 0.758 176.366 175.510 0.163 0.000 1.137 163 N CA 0.399 53.459 53.050 0.016 0.000 0.862 163 N CB -0.143 38.259 38.487 -0.142 0.000 1.116 163 N HN 0.955 nan 8.380 nan 0.000 0.499 164 A N 0.289 123.195 122.820 0.143 0.000 5.949 164 A HA -0.256 4.064 4.320 0.000 0.000 0.275 164 A C 0.252 177.954 177.584 0.196 0.000 2.055 164 A CA 0.948 53.065 52.037 0.133 0.000 0.713 164 A CB -1.795 17.256 19.000 0.084 0.000 1.146 164 A HN 0.600 nan 8.150 nan 0.000 0.370 165 S N -2.084 113.666 115.700 0.084 0.000 2.726 165 S HA 0.552 5.022 4.470 0.000 0.000 0.308 165 S C 1.339 175.892 174.600 -0.077 0.000 1.115 165 S CA 0.094 58.226 58.200 -0.114 0.000 0.965 165 S CB 0.922 64.067 63.200 -0.092 0.000 1.145 165 S HN 2.248 nan 8.310 nan 0.000 0.532 166 C N 0.194 119.365 119.300 -0.214 0.000 2.398 166 C HA -0.057 4.403 4.460 0.000 0.000 0.276 166 C C 2.595 177.540 174.990 -0.074 0.000 1.222 166 C CA 1.354 60.394 59.018 0.037 0.000 1.746 166 C CB -2.368 25.511 27.740 0.231 0.000 2.039 166 C HN 0.916 nan 8.230 nan 0.000 0.470 167 T N 1.373 115.915 114.554 -0.020 0.000 2.867 167 T HA -0.107 4.243 4.350 0.000 0.000 0.268 167 T C 1.802 176.384 174.700 -0.196 0.000 1.057 167 T CA 2.168 64.169 62.100 -0.164 0.000 1.136 167 T CB -0.612 68.306 68.868 0.084 0.000 0.874 167 T HN 0.744 nan 8.240 nan 0.000 0.466 168 T N 2.242 116.745 114.554 -0.086 0.000 2.904 168 T HA -0.032 4.318 4.350 0.000 0.000 0.267 168 T C 1.848 176.505 174.700 -0.071 0.000 1.059 168 T CA 0.650 62.714 62.100 -0.060 0.000 1.137 168 T CB -0.217 68.642 68.868 -0.015 0.000 0.879 168 T HN 0.398 nan 8.240 nan 0.000 0.467 169 N N 0.390 119.057 118.700 -0.054 0.000 2.459 169 N HA -0.036 4.704 4.740 0.000 0.000 0.181 169 N C 1.935 177.370 175.510 -0.125 0.000 1.046 169 N CA 0.550 53.574 53.050 -0.045 0.000 0.904 169 N CB -0.134 38.389 38.487 0.062 0.000 0.964 169 N HN 0.401 nan 8.380 nan 0.000 0.444 170 C N -0.008 119.118 119.300 -0.290 0.000 2.504 170 C HA 0.179 4.639 4.460 0.000 0.000 0.279 170 C C 2.405 177.284 174.990 -0.184 0.000 1.358 170 C CA -0.067 58.746 59.018 -0.342 0.000 1.747 170 C CB -0.851 26.347 27.740 -0.903 0.000 2.037 170 C HN 0.308 nan 8.230 nan 0.000 0.503 171 L N 1.536 122.662 121.223 -0.161 0.000 2.249 171 L HA 0.397 4.737 4.340 0.000 0.000 0.207 171 L C 2.505 179.339 176.870 -0.061 0.000 1.090 171 L CA 2.056 56.844 54.840 -0.088 0.000 0.802 171 L CB -0.769 41.248 42.059 -0.070 0.000 0.947 171 L HN 0.273 nan 8.230 nan 0.000 0.453 172 A N 0.220 123.005 122.820 -0.057 0.000 1.930 172 A HA 0.006 4.326 4.320 0.000 0.000 0.217 172 A C -0.024 177.560 177.584 0.000 0.000 1.175 172 A CA 1.379 53.397 52.037 -0.032 0.000 0.627 172 A CB -1.817 17.156 19.000 -0.044 0.000 0.815 172 A HN 0.379 nan 8.150 nan 0.000 0.443 173 P HA -0.197 nan 4.420 nan 0.000 0.216 173 P C 1.322 178.644 177.300 0.037 0.000 1.157 173 P CA 1.239 64.356 63.100 0.028 0.000 0.880 173 P CB -0.065 31.634 31.700 -0.001 0.000 0.791 174 I N -1.402 119.159 120.570 -0.015 0.000 2.252 174 I HA -0.140 4.030 4.170 0.000 0.000 0.245 174 I C 2.239 178.306 176.117 -0.084 0.000 1.102 174 I CA 1.533 62.797 61.300 -0.061 0.000 1.385 174 I CB -1.549 36.416 38.000 -0.057 0.000 1.064 174 I HN -0.132 nan 8.210 nan 0.000 0.414 175 V N 0.289 120.165 119.914 -0.062 0.000 2.667 175 V HA -0.256 3.864 4.120 0.000 0.000 0.252 175 V C 2.528 178.615 176.094 -0.012 0.000 1.065 175 V CA 1.613 63.860 62.300 -0.088 0.000 1.083 175 V CB -0.962 30.822 31.823 -0.065 0.000 0.692 175 V HN 0.428 nan 8.190 nan 0.000 0.468 176 H N 1.030 120.074 119.070 -0.045 0.000 2.299 176 H HA -0.131 4.425 4.556 -0.000 0.000 0.302 176 H C 2.171 177.527 175.328 0.048 0.000 1.078 176 H CA 2.385 58.437 56.048 0.007 0.000 1.323 176 H CB -0.267 29.514 29.762 0.031 0.000 1.381 176 H HN 0.278 nan 8.280 nan 0.000 0.498 177 V N -0.517 119.384 119.914 -0.021 0.000 2.970 177 V HA -0.054 4.066 4.120 0.000 0.000 0.260 177 V C 2.119 178.218 176.094 0.008 0.000 1.100 177 V CA 1.447 63.743 62.300 -0.007 0.000 1.122 177 V CB -0.719 31.107 31.823 0.005 0.000 0.721 177 V HN 0.392 nan 8.190 nan 0.000 0.483 178 L N 1.417 122.620 121.223 -0.033 0.000 2.109 178 L HA -0.055 4.285 4.340 0.000 0.000 0.207 178 L C 2.959 179.850 176.870 0.035 0.000 1.086 178 L CA 1.880 56.736 54.840 0.027 0.000 0.760 178 L CB -0.849 41.082 42.059 -0.213 0.000 0.910 178 L HN 0.613 nan 8.230 nan 0.000 0.437 179 T N -2.914 111.610 114.554 -0.049 0.000 2.851 179 T HA -0.187 4.163 4.350 0.000 0.000 0.262 179 T C 1.891 176.533 174.700 -0.096 0.000 1.043 179 T CA 0.820 62.887 62.100 -0.056 0.000 1.140 179 T CB -0.098 68.744 68.868 -0.043 0.000 0.872 179 T HN 0.149 nan 8.240 nan 0.000 0.446 180 K N 0.870 121.175 120.400 -0.159 0.000 2.057 180 K HA -0.042 4.278 4.320 0.000 0.000 0.206 180 K C 1.637 178.134 176.600 -0.171 0.000 1.050 180 K CA 1.061 57.224 56.287 -0.206 0.000 0.935 180 K CB 0.058 32.346 32.500 -0.352 0.000 0.715 180 K HN 0.218 nan 8.250 nan 0.000 0.439 181 E N 1.264 121.393 120.200 -0.117 0.000 2.365 181 E HA -0.035 4.315 4.350 0.000 0.000 0.188 181 E C -0.176 176.156 176.600 -0.446 0.000 1.102 181 E CA 0.025 56.306 56.400 -0.199 0.000 0.927 181 E CB -0.121 29.561 29.700 -0.030 0.000 1.073 181 E HN 0.308 nan 8.360 nan 0.000 0.467 182 N N -0.504 118.025 118.700 -0.285 0.000 2.815 182 N HA -0.228 4.512 4.740 0.000 0.000 0.247 182 N C 0.630 175.981 175.510 -0.264 0.000 1.030 182 N CA 0.868 53.758 53.050 -0.266 0.000 0.881 182 N CB -1.402 36.924 38.487 -0.268 0.000 1.134 182 N HN 0.217 nan 8.380 nan 0.000 0.582 183 F N 0.897 120.833 119.950 -0.023 0.000 2.146 183 F HA 0.092 4.619 4.527 0.000 0.000 0.298 183 F C 2.123 177.953 175.800 0.049 0.000 1.096 183 F CA 1.590 59.603 58.000 0.021 0.000 1.275 183 F CB -0.564 38.448 39.000 0.020 0.000 1.008 183 F HN 0.225 nan 8.300 nan 0.000 0.480 184 G N 0.820 109.726 108.800 0.178 0.000 2.819 184 G HA2 -0.214 3.746 3.960 0.000 0.000 0.682 184 G HA3 -0.214 3.746 3.960 0.000 0.000 0.682 184 G C -0.790 174.174 174.900 0.108 0.000 1.481 184 G CA -0.322 44.831 45.100 0.088 0.000 0.904 184 G HN 0.739 nan 8.290 nan 0.000 0.563 185 I N -1.672 118.925 120.570 0.045 0.000 2.466 185 I HA 0.703 4.873 4.170 0.000 0.000 0.289 185 I C 0.727 176.898 176.117 0.091 0.000 1.026 185 I CA -0.694 60.663 61.300 0.096 0.000 1.078 185 I CB 1.937 39.906 38.000 -0.052 0.000 1.249 185 I HN 0.868 nan 8.210 nan 0.000 0.429 186 E N 4.457 124.734 120.200 0.127 0.000 2.021 186 E HA -0.018 4.332 4.350 0.000 0.000 0.189 186 E C 0.201 176.839 176.600 0.065 0.000 0.980 186 E CA 1.655 58.107 56.400 0.086 0.000 0.803 186 E CB 0.312 30.067 29.700 0.091 0.000 0.766 186 E HN 0.866 nan 8.360 nan 0.000 0.449 187 T N -2.905 111.691 114.554 0.070 0.000 2.816 187 T HA 0.725 5.075 4.350 0.000 0.000 0.299 187 T C -0.283 174.452 174.700 0.059 0.000 1.230 187 T CA -0.474 61.655 62.100 0.048 0.000 1.007 187 T CB 2.003 70.892 68.868 0.035 0.000 1.289 187 T HN 0.220 nan 8.240 nan 0.000 0.508 188 G N 0.302 109.127 108.800 0.041 0.000 2.633 188 G HA2 0.523 4.483 3.960 0.000 0.000 0.299 188 G HA3 0.523 4.483 3.960 0.000 0.000 0.299 188 G C -2.368 172.550 174.900 0.031 0.000 1.501 188 G CA -0.711 44.419 45.100 0.051 0.000 0.887 188 G HN 0.677 nan 8.290 nan 0.000 0.561 189 L N 1.016 122.255 121.223 0.027 0.000 2.319 189 L HA 0.965 5.305 4.340 0.000 0.000 0.267 189 L C 0.188 177.082 176.870 0.041 0.000 1.011 189 L CA -1.255 53.602 54.840 0.029 0.000 0.818 189 L CB 1.820 43.898 42.059 0.032 0.000 1.316 189 L HN 0.944 nan 8.230 nan 0.000 0.432 190 M N -0.290 119.333 119.600 0.038 0.000 2.484 190 M HA 0.759 5.239 4.480 0.000 0.000 0.289 190 M C -1.181 175.152 176.300 0.054 0.000 1.206 190 M CA -0.115 55.213 55.300 0.047 0.000 0.892 190 M CB 2.351 34.971 32.600 0.034 0.000 1.712 190 M HN 0.326 nan 8.290 nan 0.000 0.462 191 T N 1.400 116.000 114.554 0.077 0.000 2.841 191 T HA 0.520 4.870 4.350 0.000 0.000 0.285 191 T C -1.085 173.683 174.700 0.112 0.000 0.991 191 T CA -0.541 61.625 62.100 0.109 0.000 0.966 191 T CB 1.643 70.624 68.868 0.188 0.000 0.962 191 T HN 0.800 nan 8.240 nan 0.000 0.438 192 T N 3.789 118.416 114.554 0.121 0.000 2.743 192 T HA 0.528 4.878 4.350 0.000 0.000 0.292 192 T C -0.229 174.581 174.700 0.183 0.000 0.972 192 T CA -0.628 61.566 62.100 0.157 0.000 0.967 192 T CB -0.347 68.653 68.868 0.220 0.000 0.926 192 T HN 0.301 nan 8.240 nan 0.000 0.459 193 I N 6.949 127.592 120.570 0.122 0.000 2.337 193 I HA 0.353 4.523 4.170 0.000 0.000 0.291 193 I C 0.508 176.677 176.117 0.086 0.000 1.046 193 I CA -0.201 61.172 61.300 0.122 0.000 1.324 193 I CB 0.383 38.389 38.000 0.009 0.000 1.409 193 I HN 0.588 nan 8.210 nan 0.000 0.494 194 H N 4.650 123.734 119.070 0.022 0.000 2.821 194 H HA 0.501 5.056 4.556 -0.000 0.000 0.373 194 H C -0.758 174.561 175.328 -0.014 0.000 1.165 194 H CA -0.582 55.452 56.048 -0.024 0.000 1.154 194 H CB 2.047 31.823 29.762 0.024 0.000 1.765 194 H HN 0.475 nan 8.280 nan 0.000 0.549 195 S N 1.948 117.614 115.700 -0.056 0.000 2.593 195 S HA 0.145 4.615 4.470 0.000 0.000 0.269 195 S C -0.493 174.225 174.600 0.196 0.000 1.334 195 S CA -0.470 57.707 58.200 -0.038 0.000 1.015 195 S CB 0.025 63.081 63.200 -0.240 0.000 0.912 195 S HN 0.433 nan 8.310 nan 0.000 0.541 196 Y N 0.310 120.691 120.300 0.136 0.000 2.330 196 Y HA 0.556 5.106 4.550 -0.000 0.000 0.341 196 Y C 0.860 176.832 175.900 0.119 0.000 1.278 196 Y CA -0.855 57.316 58.100 0.118 0.000 1.453 196 Y CB -0.433 38.073 38.460 0.077 0.000 1.342 196 Y HN 0.618 nan 8.280 nan 0.000 0.590 197 T N -2.492 112.261 114.554 0.332 0.000 2.762 197 T HA 0.679 5.029 4.350 0.000 0.000 0.272 197 T C 0.837 175.657 174.700 0.200 0.000 0.982 197 T CA -0.610 61.630 62.100 0.232 0.000 1.013 197 T CB 1.106 70.068 68.868 0.157 0.000 1.309 197 T HN 0.886 nan 8.240 nan 0.000 0.572 198 A N 0.271 123.175 122.820 0.139 0.000 2.206 198 A HA 0.140 4.460 4.320 0.000 0.000 0.211 198 A C 2.236 179.862 177.584 0.071 0.000 1.158 198 A CA 1.436 53.537 52.037 0.106 0.000 0.761 198 A CB -1.440 17.616 19.000 0.092 0.000 0.801 198 A HN 1.042 nan 8.150 nan 0.000 0.473 199 T N -2.646 111.945 114.554 0.062 0.000 3.067 199 T HA 0.060 4.410 4.350 0.000 0.000 0.261 199 T C 0.930 175.649 174.700 0.031 0.000 1.110 199 T CA 0.295 62.418 62.100 0.037 0.000 1.113 199 T CB -0.198 68.685 68.868 0.025 0.000 0.917 199 T HN 0.545 nan 8.240 nan 0.000 0.499 200 Q N 0.668 120.492 119.800 0.040 0.000 2.407 200 Q HA 0.511 4.851 4.340 0.000 0.000 0.214 200 Q C -0.854 175.133 176.000 -0.022 0.000 1.043 200 Q CA -0.371 55.440 55.803 0.013 0.000 0.983 200 Q CB 0.673 29.423 28.738 0.020 0.000 1.211 200 Q HN 0.160 nan 8.270 nan 0.000 0.564 201 K N -0.462 119.908 120.400 -0.049 0.000 2.259 201 K HA 0.192 4.512 4.320 0.000 0.000 0.252 201 K C 0.597 177.140 176.600 -0.095 0.000 0.936 201 K CA -0.210 56.044 56.287 -0.056 0.000 0.810 201 K CB 1.580 34.059 32.500 -0.035 0.000 1.143 201 K HN 0.657 nan 8.250 nan 0.000 0.427 202 T N -1.528 112.975 114.554 -0.085 0.000 2.674 202 T HA -0.098 4.252 4.350 0.000 0.000 0.265 202 T C 1.052 175.709 174.700 -0.071 0.000 1.039 202 T CA 1.167 63.212 62.100 -0.092 0.000 1.150 202 T CB -0.509 68.325 68.868 -0.056 0.000 0.864 202 T HN 0.354 nan 8.240 nan 0.000 0.427 203 V N -0.660 119.225 119.914 -0.048 0.000 2.919 203 V HA 0.471 4.591 4.120 0.000 0.000 0.316 203 V C -0.794 175.279 176.094 -0.034 0.000 1.077 203 V CA -1.642 60.635 62.300 -0.037 0.000 0.977 203 V CB 1.568 33.374 31.823 -0.028 0.000 1.039 203 V HN 0.237 nan 8.190 nan 0.000 0.441 204 D N 2.205 122.588 120.400 -0.030 0.000 2.586 204 D HA 0.385 5.025 4.640 0.000 0.000 0.234 204 D C 0.335 176.614 176.300 -0.035 0.000 1.132 204 D CA 1.500 55.482 54.000 -0.029 0.000 0.860 204 D CB 1.138 41.922 40.800 -0.027 0.000 1.159 204 D HN 1.079 nan 8.370 nan 0.000 0.490 205 G N 0.525 109.303 108.800 -0.037 0.000 2.827 205 G HA2 0.447 4.407 3.960 0.000 0.000 0.296 205 G HA3 0.447 4.407 3.960 0.000 0.000 0.296 205 G C -0.887 173.983 174.900 -0.050 0.000 1.362 205 G CA -0.576 44.499 45.100 -0.040 0.000 0.809 205 G HN 0.327 nan 8.290 nan 0.000 0.522 206 V N 0.508 120.394 119.914 -0.047 0.000 2.583 206 V HA 0.604 4.724 4.120 0.000 0.000 0.287 206 V C 0.514 176.592 176.094 -0.027 0.000 1.051 206 V CA 0.094 62.361 62.300 -0.056 0.000 1.010 206 V CB 1.183 32.976 31.823 -0.050 0.000 0.988 206 V HN 0.831 nan 8.190 nan 0.000 0.478 207 S N 3.801 119.489 115.700 -0.019 0.000 2.769 207 S HA 0.312 4.782 4.470 0.000 0.000 0.150 207 S C 0.334 174.988 174.600 0.089 0.000 1.034 207 S CA -0.535 57.685 58.200 0.033 0.000 1.096 207 S CB 0.031 63.260 63.200 0.048 0.000 1.567 207 S HN 0.594 nan 8.310 nan 0.000 0.435 208 L N 2.306 123.574 121.223 0.075 0.000 2.450 208 L HA 0.041 4.381 4.340 0.000 0.000 0.224 208 L C 2.376 179.411 176.870 0.275 0.000 1.149 208 L CA 1.018 55.952 54.840 0.158 0.000 0.816 208 L CB -0.065 42.046 42.059 0.086 0.000 0.932 208 L HN 0.475 nan 8.230 nan 0.000 0.449 209 K N -0.720 119.785 120.400 0.176 0.000 2.099 209 K HA 0.013 4.333 4.320 0.000 0.000 0.203 209 K C 0.188 176.855 176.600 0.112 0.000 1.047 209 K CA 0.564 56.923 56.287 0.121 0.000 0.963 209 K CB 0.157 32.693 32.500 0.059 0.000 0.759 209 K HN 0.079 nan 8.250 nan 0.000 0.451 210 D N -0.784 119.696 120.400 0.133 0.000 2.462 210 D HA 0.075 4.715 4.640 0.000 0.000 0.245 210 D C 0.251 176.697 176.300 0.244 0.000 1.122 210 D CA -0.551 53.513 54.000 0.106 0.000 0.864 210 D CB 0.539 41.362 40.800 0.039 0.000 1.098 210 D HN -0.075 nan 8.370 nan 0.000 0.541 211 W N 3.114 124.406 121.300 -0.014 0.000 2.363 211 W HA -0.047 4.613 4.660 -0.000 0.000 0.296 211 W C 1.824 178.338 176.519 -0.008 0.000 1.212 211 W CA 0.459 57.798 57.345 -0.010 0.000 1.260 211 W CB -0.461 28.994 29.460 -0.007 0.000 1.131 211 W HN 0.509 nan 8.180 nan 0.000 0.530 212 R N -0.682 119.953 120.500 0.224 0.000 2.090 212 R HA -0.019 4.321 4.340 0.000 0.000 0.228 212 R C 2.500 178.849 176.300 0.082 0.000 1.110 212 R CA 1.302 57.477 56.100 0.125 0.000 0.973 212 R CB -1.280 29.070 30.300 0.083 0.000 0.869 212 R HN 0.201 nan 8.270 nan 0.000 0.440 213 G N 0.813 109.657 108.800 0.074 0.000 2.485 213 G HA2 -0.248 3.712 3.960 0.000 0.000 0.221 213 G HA3 -0.248 3.712 3.960 0.000 0.000 0.221 213 G C 1.367 176.289 174.900 0.037 0.000 1.115 213 G CA 0.946 46.074 45.100 0.048 0.000 0.751 213 G HN 0.477 nan 8.290 nan 0.000 0.567 214 G N -0.272 108.554 108.800 0.043 0.000 2.650 214 G HA2 0.065 4.025 3.960 0.000 0.000 0.214 214 G HA3 0.065 4.025 3.960 0.000 0.000 0.214 214 G C 0.982 175.882 174.900 -0.000 0.000 1.136 214 G CA -0.408 44.701 45.100 0.014 0.000 0.789 214 G HN 0.189 nan 8.290 nan 0.000 0.536 215 R N 0.491 120.998 120.500 0.012 0.000 2.582 215 R HA 0.434 4.774 4.340 0.000 0.000 0.271 215 R C 0.489 176.781 176.300 -0.013 0.000 1.078 215 R CA -0.322 55.780 56.100 0.004 0.000 1.127 215 R CB 0.419 30.733 30.300 0.023 0.000 1.038 215 R HN 0.095 nan 8.270 nan 0.000 0.500 216 A N 1.418 124.225 122.820 -0.022 0.000 2.580 216 A HA 0.147 4.467 4.320 0.000 0.000 0.244 216 A C 1.230 178.780 177.584 -0.058 0.000 1.045 216 A CA 0.852 52.862 52.037 -0.045 0.000 0.761 216 A CB 0.005 18.983 19.000 -0.036 0.000 0.962 216 A HN 0.839 nan 8.150 nan 0.000 0.512 217 A N 2.605 125.350 122.820 -0.124 0.000 2.021 217 A HA 0.360 4.680 4.320 0.000 0.000 0.216 217 A C 1.850 179.335 177.584 -0.166 0.000 1.163 217 A CA 1.469 53.407 52.037 -0.164 0.000 0.676 217 A CB -0.148 18.659 19.000 -0.320 0.000 0.818 217 A HN 1.754 nan 8.150 nan 0.000 0.453 218 A N -1.430 121.271 122.820 -0.199 0.000 2.423 218 A HA 0.533 4.853 4.320 0.000 0.000 0.246 218 A C 0.960 178.556 177.584 0.021 0.000 1.278 218 A CA 0.560 52.552 52.037 -0.074 0.000 0.903 218 A CB 0.196 19.118 19.000 -0.130 0.000 0.997 218 A HN 0.532 nan 8.150 nan 0.000 0.510 219 V N -0.161 119.759 119.914 0.010 0.000 3.372 219 V HA 0.262 4.382 4.120 0.000 0.000 0.304 219 V C -0.809 175.304 176.094 0.032 0.000 1.530 219 V CA -0.063 62.251 62.300 0.022 0.000 1.080 219 V CB 0.105 31.930 31.823 0.004 0.000 0.929 219 V HN 0.504 nan 8.190 nan 0.000 0.455 220 N N -0.001 118.726 118.700 0.044 0.000 2.284 220 N HA 0.565 5.305 4.740 0.000 0.000 0.289 220 N C -1.090 174.470 175.510 0.083 0.000 1.179 220 N CA -0.340 52.743 53.050 0.055 0.000 0.774 220 N CB 2.733 41.248 38.487 0.047 0.000 1.548 220 N HN 0.051 nan 8.380 nan 0.000 0.473 221 I N 2.020 122.645 120.570 0.091 0.000 2.312 221 I HA 0.368 4.538 4.170 0.000 0.000 0.290 221 I C 0.058 176.276 176.117 0.168 0.000 1.008 221 I CA -0.256 61.125 61.300 0.135 0.000 1.226 221 I CB 0.813 38.874 38.000 0.102 0.000 1.371 221 I HN 0.261 nan 8.210 nan 0.000 0.468 222 I N 8.962 129.639 120.570 0.178 0.000 2.330 222 I HA 0.307 4.477 4.170 0.000 0.000 0.286 222 I C -2.215 173.974 176.117 0.120 0.000 1.025 222 I CA -1.941 59.439 61.300 0.133 0.000 1.197 222 I CB 0.950 39.006 38.000 0.093 0.000 1.358 222 I HN 0.234 nan 8.210 nan 0.000 0.467 223 P HA 0.146 nan 4.420 nan 0.000 0.269 223 P C -0.333 176.872 177.300 -0.159 0.000 1.209 223 P CA 0.062 63.040 63.100 -0.204 0.000 0.776 223 P CB 0.960 32.534 31.700 -0.210 0.000 0.876 224 S N -0.108 115.452 115.700 -0.234 0.000 2.755 224 S HA 0.645 5.115 4.470 0.000 0.000 0.286 224 S C -0.924 173.578 174.600 -0.164 0.000 1.207 224 S CA -0.677 57.434 58.200 -0.148 0.000 0.892 224 S CB 0.571 63.717 63.200 -0.090 0.000 1.240 224 S HN 0.458 nan 8.310 nan 0.000 0.525 225 T N -0.470 114.013 114.554 -0.118 0.000 2.867 225 T HA 0.678 5.028 4.350 0.000 0.000 0.282 225 T C -0.150 174.491 174.700 -0.098 0.000 1.000 225 T CA -0.468 61.569 62.100 -0.104 0.000 1.042 225 T CB 1.332 70.152 68.868 -0.080 0.000 0.973 225 T HN 0.762 nan 8.240 nan 0.000 0.465 226 T N 0.895 115.399 114.554 -0.084 0.000 2.902 226 T HA 0.554 4.904 4.350 0.000 0.000 0.283 226 T C 1.547 176.217 174.700 -0.049 0.000 1.009 226 T CA 0.005 62.065 62.100 -0.067 0.000 1.051 226 T CB 0.832 69.675 68.868 -0.041 0.000 0.999 226 T HN 0.811 nan 8.240 nan 0.000 0.474 227 G N 1.671 110.444 108.800 -0.046 0.000 2.421 227 G HA2 0.040 4.000 3.960 0.000 0.000 0.217 227 G HA3 0.040 4.000 3.960 0.000 0.000 0.217 227 G C 1.553 176.438 174.900 -0.025 0.000 1.143 227 G CA 0.655 45.734 45.100 -0.035 0.000 0.784 227 G HN 0.870 nan 8.290 nan 0.000 0.541 228 A N 0.698 123.504 122.820 -0.022 0.000 2.248 228 A HA 0.476 4.796 4.320 0.000 0.000 0.210 228 A C 2.515 180.087 177.584 -0.020 0.000 1.174 228 A CA 1.607 53.631 52.037 -0.022 0.000 0.750 228 A CB -0.346 18.639 19.000 -0.025 0.000 0.780 228 A HN 0.554 nan 8.150 nan 0.000 0.478 229 A N 0.490 123.297 122.820 -0.021 0.000 1.840 229 A HA -0.080 4.240 4.320 0.000 0.000 0.214 229 A C 2.098 179.672 177.584 -0.017 0.000 1.198 229 A CA 1.707 53.732 52.037 -0.020 0.000 0.608 229 A CB -0.332 18.652 19.000 -0.026 0.000 0.839 229 A HN 0.487 nan 8.150 nan 0.000 0.443 230 K N -0.146 120.244 120.400 -0.017 0.000 2.007 230 K HA 0.136 4.456 4.320 0.000 0.000 0.206 230 K C 2.237 178.831 176.600 -0.011 0.000 1.047 230 K CA 1.070 57.349 56.287 -0.013 0.000 0.937 230 K CB -0.347 32.146 32.500 -0.011 0.000 0.718 230 K HN 0.368 nan 8.250 nan 0.000 0.438 231 A N 0.988 123.801 122.820 -0.012 0.000 2.019 231 A HA -0.121 4.199 4.320 0.000 0.000 0.219 231 A C 2.251 179.825 177.584 -0.016 0.000 1.164 231 A CA 1.259 53.289 52.037 -0.011 0.000 0.644 231 A CB -0.633 18.364 19.000 -0.006 0.000 0.805 231 A HN 0.159 nan 8.150 nan 0.000 0.449 232 V N -0.367 119.536 119.914 -0.018 0.000 2.970 232 V HA -0.032 4.088 4.120 0.000 0.000 0.260 232 V C 2.188 178.273 176.094 -0.015 0.000 1.100 232 V CA 1.795 64.083 62.300 -0.020 0.000 1.122 232 V CB -0.337 31.472 31.823 -0.023 0.000 0.721 232 V HN 0.559 nan 8.190 nan 0.000 0.483 233 G N -1.111 107.682 108.800 -0.012 0.000 2.453 233 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 233 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 233 G C 1.480 176.374 174.900 -0.010 0.000 1.147 233 G CA 0.527 45.622 45.100 -0.009 0.000 0.802 233 G HN 0.454 nan 8.290 nan 0.000 0.535 234 M N 0.236 119.828 119.600 -0.014 0.000 2.200 234 M HA 0.012 4.492 4.480 0.000 0.000 0.265 234 M C 2.495 178.778 176.300 -0.028 0.000 1.066 234 M CA 0.858 56.147 55.300 -0.019 0.000 1.127 234 M CB -0.051 32.538 32.600 -0.019 0.000 1.379 234 M HN 0.091 nan 8.290 nan 0.000 0.420 235 V N 0.076 119.972 119.914 -0.030 0.000 2.535 235 V HA -0.002 4.118 4.120 0.000 0.000 0.246 235 V C 1.081 177.160 176.094 -0.025 0.000 1.045 235 V CA 1.018 63.293 62.300 -0.041 0.000 1.058 235 V CB 0.030 31.825 31.823 -0.046 0.000 0.689 235 V HN 0.328 nan 8.190 nan 0.000 0.461 236 I N 0.589 121.153 120.570 -0.009 0.000 2.495 236 I HA 0.259 4.429 4.170 0.000 0.000 0.277 236 I C -2.111 174.009 176.117 0.005 0.000 1.045 236 I CA -1.624 59.682 61.300 0.010 0.000 1.135 236 I CB 2.087 40.102 38.000 0.025 0.000 1.241 236 I HN 0.062 nan 8.210 nan 0.000 0.469 237 P HA -0.088 nan 4.420 nan 0.000 0.225 237 P C 1.250 178.554 177.300 0.007 0.000 1.148 237 P CA 1.008 64.111 63.100 0.005 0.000 0.779 237 P CB 0.244 31.948 31.700 0.006 0.000 0.780 238 S N -1.241 114.466 115.700 0.010 0.000 2.447 238 S HA -0.103 4.367 4.470 0.000 0.000 0.233 238 S C 1.721 176.324 174.600 0.006 0.000 1.006 238 S CA 1.720 59.925 58.200 0.009 0.000 0.957 238 S CB -1.235 61.972 63.200 0.011 0.000 0.773 238 S HN 0.376 nan 8.310 nan 0.000 0.507 239 T N -1.051 113.504 114.554 0.002 0.000 3.069 239 T HA 0.268 4.618 4.350 0.000 0.000 0.252 239 T C 0.224 174.924 174.700 -0.000 0.000 1.053 239 T CA -0.346 61.753 62.100 -0.002 0.000 0.964 239 T CB -0.275 68.587 68.868 -0.009 0.000 1.005 239 T HN 0.047 nan 8.240 nan 0.000 0.532 240 K N 1.585 121.986 120.400 0.002 0.000 2.382 240 K HA 0.390 4.710 4.320 0.000 0.000 0.286 240 K C 1.284 177.886 176.600 0.004 0.000 1.062 240 K CA 0.820 57.108 56.287 0.002 0.000 1.000 240 K CB -0.100 32.401 32.500 0.002 0.000 0.954 240 K HN 0.465 nan 8.250 nan 0.000 0.470 241 G N 3.162 111.964 108.800 0.003 0.000 2.179 241 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 241 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 241 G C 0.596 175.501 174.900 0.009 0.000 0.977 241 G CA 0.346 45.449 45.100 0.005 0.000 0.641 241 G HN 0.649 nan 8.290 nan 0.000 0.533 242 K N -1.216 119.190 120.400 0.009 0.000 2.358 242 K HA 0.521 4.841 4.320 0.000 0.000 0.200 242 K C -0.113 176.495 176.600 0.013 0.000 1.030 242 K CA -0.027 56.268 56.287 0.014 0.000 1.097 242 K CB 0.854 33.364 32.500 0.016 0.000 0.862 242 K HN 0.288 nan 8.250 nan 0.000 0.534 243 L N 0.180 121.407 121.223 0.006 0.000 2.505 243 L HA 0.376 4.716 4.340 0.000 0.000 0.266 243 L C -1.098 175.772 176.870 0.001 0.000 0.954 243 L CA -0.021 54.821 54.840 0.004 0.000 0.852 243 L CB 2.256 44.312 42.059 -0.004 0.000 1.282 243 L HN -0.116 nan 8.230 nan 0.000 0.403 244 T N 2.196 116.752 114.554 0.003 0.000 2.754 244 T HA 0.975 5.325 4.350 0.000 0.000 0.296 244 T C -0.800 173.898 174.700 -0.002 0.000 1.205 244 T CA -0.046 62.051 62.100 -0.004 0.000 1.009 244 T CB 1.714 70.578 68.868 -0.007 0.000 1.368 244 T HN 1.129 nan 8.240 nan 0.000 0.509 245 G N 0.673 109.465 108.800 -0.012 0.000 2.342 245 G HA2 0.542 4.502 3.960 0.000 0.000 0.297 245 G HA3 0.542 4.502 3.960 0.000 0.000 0.297 245 G C -1.527 173.346 174.900 -0.044 0.000 1.313 245 G CA -0.272 44.819 45.100 -0.014 0.000 0.830 245 G HN 0.977 nan 8.290 nan 0.000 0.506 246 M N -1.047 118.517 119.600 -0.060 0.000 2.719 246 M HA 0.887 5.367 4.480 0.000 0.000 0.291 246 M C -0.427 175.786 176.300 -0.145 0.000 1.264 246 M CA -0.976 54.241 55.300 -0.138 0.000 0.811 246 M CB 2.116 34.580 32.600 -0.228 0.000 1.756 246 M HN 0.928 nan 8.290 nan 0.000 0.464 247 S N -0.031 115.532 115.700 -0.229 0.000 2.566 247 S HA 0.814 5.284 4.470 0.000 0.000 0.298 247 S C -1.825 172.584 174.600 -0.318 0.000 1.083 247 S CA -0.542 57.562 58.200 -0.159 0.000 0.978 247 S CB 1.152 64.281 63.200 -0.119 0.000 1.073 247 S HN 0.558 nan 8.310 nan 0.000 0.491 248 F N 3.300 123.271 119.950 0.035 0.000 2.532 248 F HA 0.482 5.009 4.527 -0.000 0.000 0.365 248 F C 0.559 176.396 175.800 0.063 0.000 1.112 248 F CA -0.753 57.271 58.000 0.039 0.000 1.082 248 F CB 1.301 40.320 39.000 0.031 0.000 1.319 248 F HN 0.398 nan 8.300 nan 0.000 0.457 249 R N 3.112 123.725 120.500 0.188 0.000 2.296 249 R HA 0.403 4.743 4.340 0.000 0.000 0.323 249 R C -0.253 176.174 176.300 0.212 0.000 1.067 249 R CA -0.198 56.015 56.100 0.188 0.000 0.946 249 R CB 0.813 31.200 30.300 0.145 0.000 0.991 249 R HN 0.469 nan 8.270 nan 0.000 0.448 250 V N 0.925 120.964 119.914 0.208 0.000 3.096 250 V HA 0.530 4.650 4.120 0.000 0.000 0.319 250 V C -2.263 173.968 176.094 0.229 0.000 1.103 250 V CA -2.683 59.725 62.300 0.180 0.000 1.016 250 V CB 2.069 33.965 31.823 0.121 0.000 1.090 250 V HN 0.427 nan 8.190 nan 0.000 0.449 251 P HA 0.173 nan 4.420 nan 0.000 0.249 251 P C -0.140 177.287 177.300 0.213 0.000 1.686 251 P CA 0.450 63.744 63.100 0.324 0.000 0.873 251 P CB -0.913 30.910 31.700 0.206 0.000 1.828 252 T N -3.740 110.800 114.554 -0.024 0.000 2.856 252 T HA 0.406 4.756 4.350 0.000 0.000 0.283 252 T C -2.029 172.230 174.700 -0.734 0.000 1.008 252 T CA -2.557 59.407 62.100 -0.227 0.000 0.997 252 T CB 2.298 71.093 68.868 -0.121 0.000 0.992 252 T HN -0.171 nan 8.240 nan 0.000 0.454 253 P HA 0.087 nan 4.420 nan 0.000 0.221 253 P C -0.098 176.988 177.300 -0.357 0.000 1.150 253 P CA 1.047 63.753 63.100 -0.656 0.000 0.800 253 P CB 0.145 31.691 31.700 -0.257 0.000 0.787 254 D N -2.031 118.211 120.400 -0.265 0.000 2.654 254 D HA 0.388 5.028 4.640 0.000 0.000 0.231 254 D C -1.448 174.750 176.300 -0.169 0.000 1.239 254 D CA -0.429 53.466 54.000 -0.174 0.000 0.790 254 D CB 1.639 42.361 40.800 -0.131 0.000 1.480 254 D HN -0.230 nan 8.370 nan 0.000 0.442 255 V N 0.604 120.409 119.914 -0.181 0.000 3.362 255 V HA 0.066 4.186 4.120 0.000 0.000 0.483 255 V C -0.562 175.315 176.094 -0.362 0.000 0.682 255 V CA 0.055 62.231 62.300 -0.206 0.000 2.028 255 V CB -0.860 30.948 31.823 -0.026 0.000 2.476 255 V HN 0.686 nan 8.190 nan 0.000 0.502 256 S N 1.407 116.716 115.700 -0.651 0.000 2.618 256 S HA 0.891 5.361 4.470 0.000 0.000 0.277 256 S C -0.734 173.419 174.600 -0.745 0.000 1.138 256 S CA -0.194 57.541 58.200 -0.774 0.000 0.844 256 S CB 2.469 64.937 63.200 -1.219 0.000 1.127 256 S HN 1.775 nan 8.310 nan 0.000 0.474 257 V N 1.760 121.387 119.914 -0.480 0.000 2.638 257 V HA 0.695 4.815 4.120 0.000 0.000 0.306 257 V C -1.214 174.790 176.094 -0.148 0.000 1.052 257 V CA -0.444 61.558 62.300 -0.496 0.000 0.885 257 V CB 1.751 32.931 31.823 -1.071 0.000 0.999 257 V HN 0.693 nan 8.190 nan 0.000 0.424 258 V N 5.222 125.124 119.914 -0.020 0.000 2.481 258 V HA 0.477 4.597 4.120 0.000 0.000 0.286 258 V C -0.419 175.650 176.094 -0.042 0.000 1.042 258 V CA -0.217 62.108 62.300 0.041 0.000 0.928 258 V CB 1.788 33.657 31.823 0.075 0.000 0.986 258 V HN 1.020 nan 8.190 nan 0.000 0.462 259 D N 4.114 124.515 120.400 0.001 0.000 2.432 259 D HA 0.334 4.974 4.640 0.000 0.000 0.265 259 D C -0.879 175.454 176.300 0.054 0.000 1.160 259 D CA -0.416 53.589 54.000 0.008 0.000 0.911 259 D CB 1.034 41.835 40.800 0.003 0.000 1.052 259 D HN 0.318 nan 8.370 nan 0.000 0.508 260 L N 3.153 124.423 121.223 0.078 0.000 2.290 260 L HA 0.579 4.919 4.340 0.000 0.000 0.284 260 L C -0.651 176.317 176.870 0.163 0.000 1.078 260 L CA 0.207 55.118 54.840 0.119 0.000 0.815 260 L CB 1.411 43.547 42.059 0.129 0.000 1.162 260 L HN 0.313 nan 8.230 nan 0.000 0.435 261 T N 6.697 121.324 114.554 0.121 0.000 2.815 261 T HA 0.651 5.001 4.350 0.000 0.000 0.289 261 T C -0.800 173.892 174.700 -0.014 0.000 1.000 261 T CA -0.150 61.955 62.100 0.008 0.000 0.958 261 T CB 0.460 69.302 68.868 -0.044 0.000 0.944 261 T HN 0.446 nan 8.240 nan 0.000 0.442 262 F N 0.047 119.855 119.950 -0.237 0.000 2.643 262 F HA 0.781 5.308 4.527 0.000 0.000 0.314 262 F C -0.737 174.895 175.800 -0.280 0.000 1.096 262 F CA -1.757 56.111 58.000 -0.220 0.000 0.953 262 F CB 1.580 40.538 39.000 -0.071 0.000 1.345 262 F HN 0.371 nan 8.300 nan 0.000 0.468 263 R N 1.942 122.383 120.500 -0.099 0.000 2.295 263 R HA 0.793 5.133 4.340 0.000 0.000 0.324 263 R C -0.625 175.819 176.300 0.240 0.000 0.968 263 R CA -0.656 55.394 56.100 -0.084 0.000 0.837 263 R CB 1.271 31.546 30.300 -0.042 0.000 1.133 263 R HN 1.076 nan 8.270 nan 0.000 0.450 264 A N 2.859 125.847 122.820 0.281 0.000 2.351 264 A HA 0.179 4.499 4.320 0.000 0.000 0.257 264 A C 0.958 178.699 177.584 0.261 0.000 1.087 264 A CA -0.318 51.974 52.037 0.425 0.000 0.798 264 A CB 0.873 20.183 19.000 0.516 0.000 1.033 264 A HN 0.889 nan 8.150 nan 0.000 0.488 265 T N 0.569 115.261 114.554 0.230 0.000 2.777 265 T HA -0.036 4.314 4.350 0.000 0.000 0.266 265 T C 0.997 175.774 174.700 0.128 0.000 1.040 265 T CA 1.877 64.064 62.100 0.145 0.000 1.141 265 T CB -0.211 68.722 68.868 0.109 0.000 0.868 265 T HN 0.825 nan 8.240 nan 0.000 0.444 266 R N 0.820 121.414 120.500 0.157 0.000 2.873 266 R HA 0.492 4.832 4.340 0.000 0.000 0.264 266 R C -1.475 174.935 176.300 0.184 0.000 1.026 266 R CA -0.929 55.251 56.100 0.133 0.000 1.002 266 R CB 0.979 31.332 30.300 0.088 0.000 1.174 266 R HN -0.084 nan 8.270 nan 0.000 0.488 267 D N 1.317 121.806 120.400 0.147 0.000 2.358 267 D HA 0.075 4.715 4.640 0.000 0.000 0.258 267 D C -0.329 176.089 176.300 0.197 0.000 1.223 267 D CA 0.673 54.773 54.000 0.166 0.000 0.886 267 D CB 1.679 42.546 40.800 0.111 0.000 1.120 267 D HN 0.523 nan 8.370 nan 0.000 0.482 268 T N 0.146 114.867 114.554 0.278 0.000 2.550 268 T HA 0.586 4.936 4.350 0.000 0.000 0.256 268 T C -0.931 173.926 174.700 0.262 0.000 0.866 268 T CA -0.296 61.961 62.100 0.262 0.000 1.163 268 T CB 1.230 70.308 68.868 0.350 0.000 1.460 268 T HN 0.412 nan 8.240 nan 0.000 0.498 269 S N -0.475 115.291 115.700 0.110 0.000 2.596 269 S HA 0.510 4.980 4.470 0.000 0.000 0.270 269 S C 0.329 174.762 174.600 -0.278 0.000 1.155 269 S CA -0.559 57.698 58.200 0.095 0.000 0.827 269 S CB 1.028 64.291 63.200 0.104 0.000 1.130 269 S HN 0.619 nan 8.310 nan 0.000 0.467 270 I N 1.086 121.561 120.570 -0.158 0.000 2.676 270 I HA 0.045 4.215 4.170 0.000 0.000 0.259 270 I C 2.063 178.098 176.117 -0.137 0.000 1.194 270 I CA 1.480 62.623 61.300 -0.261 0.000 1.473 270 I CB -0.494 37.541 38.000 0.058 0.000 1.096 270 I HN 0.757 nan 8.210 nan 0.000 0.443 271 Q N 0.162 119.930 119.800 -0.052 0.000 2.137 271 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 271 Q C 2.094 178.063 176.000 -0.052 0.000 0.960 271 Q CA 1.358 57.148 55.803 -0.021 0.000 0.847 271 Q CB -0.182 28.566 28.738 0.017 0.000 0.915 271 Q HN 0.513 nan 8.270 nan 0.000 0.448 272 E N 0.146 120.309 120.200 -0.062 0.000 2.077 272 E HA -0.152 4.198 4.350 0.000 0.000 0.193 272 E C 1.796 178.304 176.600 -0.152 0.000 0.989 272 E CA 0.910 57.308 56.400 -0.003 0.000 0.800 272 E CB -0.067 29.718 29.700 0.143 0.000 0.746 272 E HN 0.352 nan 8.360 nan 0.000 0.452 273 I N 0.917 121.195 120.570 -0.486 0.000 2.252 273 I HA -0.252 3.918 4.170 0.000 0.000 0.245 273 I C 2.224 178.105 176.117 -0.393 0.000 1.102 273 I CA 1.324 62.189 61.300 -0.724 0.000 1.385 273 I CB -0.225 37.292 38.000 -0.806 0.000 1.064 273 I HN 0.108 nan 8.210 nan 0.000 0.414 274 D N 0.963 121.232 120.400 -0.217 0.000 2.144 274 D HA -0.189 4.451 4.640 0.000 0.000 0.199 274 D C 2.168 178.384 176.300 -0.141 0.000 0.984 274 D CA 1.376 55.319 54.000 -0.094 0.000 0.834 274 D CB 0.180 41.021 40.800 0.068 0.000 0.955 274 D HN 0.180 nan 8.370 nan 0.000 0.465 275 K N -0.106 120.230 120.400 -0.106 0.000 2.103 275 K HA 0.048 4.368 4.320 0.000 0.000 0.204 275 K C 2.195 178.731 176.600 -0.105 0.000 1.052 275 K CA 0.902 57.136 56.287 -0.088 0.000 0.945 275 K CB -0.044 32.440 32.500 -0.026 0.000 0.722 275 K HN 0.106 nan 8.250 nan 0.000 0.443 276 A N 1.538 124.320 122.820 -0.063 0.000 1.930 276 A HA -0.111 4.209 4.320 0.000 0.000 0.217 276 A C 2.105 179.605 177.584 -0.139 0.000 1.175 276 A CA 1.169 53.205 52.037 -0.002 0.000 0.627 276 A CB -0.527 18.611 19.000 0.231 0.000 0.815 276 A HN 0.150 nan 8.150 nan 0.000 0.443 277 I N -0.643 119.749 120.570 -0.297 0.000 2.252 277 I HA -0.238 3.932 4.170 0.000 0.000 0.245 277 I C 2.395 178.260 176.117 -0.420 0.000 1.102 277 I CA 1.390 62.432 61.300 -0.429 0.000 1.385 277 I CB -0.251 37.258 38.000 -0.818 0.000 1.064 277 I HN 0.264 nan 8.210 nan 0.000 0.414 278 K N 0.688 120.809 120.400 -0.466 0.000 2.147 278 K HA -0.221 4.099 4.320 0.000 0.000 0.205 278 K C 2.161 178.512 176.600 -0.415 0.000 1.049 278 K CA 1.165 57.052 56.287 -0.667 0.000 0.936 278 K CB -0.093 31.994 32.500 -0.688 0.000 0.722 278 K HN 0.234 nan 8.250 nan 0.000 0.446 279 K N 0.968 121.217 120.400 -0.250 0.000 1.984 279 K HA -0.102 4.218 4.320 0.000 0.000 0.209 279 K C 2.133 178.633 176.600 -0.167 0.000 1.046 279 K CA 1.291 57.496 56.287 -0.135 0.000 0.934 279 K CB -0.163 32.305 32.500 -0.055 0.000 0.717 279 K HN 0.083 nan 8.250 nan 0.000 0.438 280 A N 1.036 123.690 122.820 -0.276 0.000 2.076 280 A HA -0.136 4.184 4.320 0.000 0.000 0.220 280 A C 2.214 179.512 177.584 -0.476 0.000 1.160 280 A CA 1.916 53.554 52.037 -0.666 0.000 0.653 280 A CB -0.629 17.897 19.000 -0.791 0.000 0.801 280 A HN 0.537 nan 8.150 nan 0.000 0.455 281 A N -0.670 121.994 122.820 -0.260 0.000 1.873 281 A HA -0.176 4.144 4.320 0.000 0.000 0.215 281 A C 2.097 179.670 177.584 -0.018 0.000 1.186 281 A CA 1.564 53.550 52.037 -0.085 0.000 0.616 281 A CB -0.495 18.531 19.000 0.043 0.000 0.823 281 A HN 0.622 nan 8.150 nan 0.000 0.442 282 Q N -0.693 119.095 119.800 -0.020 0.000 2.245 282 Q HA -0.030 4.310 4.340 0.000 0.000 0.201 282 Q C 1.892 177.902 176.000 0.017 0.000 0.955 282 Q CA 1.495 57.319 55.803 0.033 0.000 0.870 282 Q CB -0.062 28.702 28.738 0.044 0.000 0.945 282 Q HN 0.893 nan 8.270 nan 0.000 0.461 283 T N -1.963 112.583 114.554 -0.014 0.000 2.947 283 T HA -0.059 4.291 4.350 0.000 0.000 0.180 283 T C 1.614 176.361 174.700 0.079 0.000 0.750 283 T CA 0.242 62.376 62.100 0.058 0.000 1.687 283 T CB -0.987 67.958 68.868 0.129 0.000 2.488 283 T HN 0.261 nan 8.240 nan 0.000 0.417 284 Y N 1.103 121.413 120.300 0.017 0.000 2.403 284 Y HA 0.318 4.868 4.550 0.000 0.000 0.291 284 Y C 1.977 177.902 175.900 0.041 0.000 1.143 284 Y CA 0.393 58.509 58.100 0.027 0.000 1.257 284 Y CB -0.913 37.562 38.460 0.025 0.000 0.984 284 Y HN 0.087 nan 8.280 nan 0.000 0.550 285 M N 1.028 120.523 119.600 -0.174 0.000 2.383 285 M HA 0.165 4.645 4.480 0.000 0.000 0.247 285 M C 0.336 176.617 176.300 -0.031 0.000 1.117 285 M CA -0.353 54.891 55.300 -0.093 0.000 0.995 285 M CB -0.592 31.892 32.600 -0.194 0.000 1.480 285 M HN 0.172 nan 8.290 nan 0.000 0.485 286 K N 0.939 121.335 120.400 -0.008 0.000 2.550 286 K HA 0.111 4.431 4.320 0.000 0.000 0.280 286 K C 1.267 177.887 176.600 0.033 0.000 0.987 286 K CA 1.431 57.733 56.287 0.025 0.000 1.048 286 K CB 0.222 32.744 32.500 0.036 0.000 0.879 286 K HN 0.525 nan 8.250 nan 0.000 0.491 287 G N 3.502 112.327 108.800 0.043 0.000 2.234 287 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 287 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 287 G C 0.580 175.506 174.900 0.043 0.000 0.987 287 G CA 0.383 45.509 45.100 0.043 0.000 0.625 287 G HN 0.518 nan 8.290 nan 0.000 0.532 288 I N -0.255 120.336 120.570 0.035 0.000 2.962 288 I HA 0.409 4.579 4.170 0.000 0.000 0.246 288 I C 1.509 177.656 176.117 0.049 0.000 1.091 288 I CA 0.268 61.586 61.300 0.030 0.000 1.469 288 I CB -0.929 37.075 38.000 0.006 0.000 1.324 288 I HN 0.193 nan 8.210 nan 0.000 0.461 289 L N 1.127 122.372 121.223 0.038 0.000 2.289 289 L HA 0.597 4.937 4.340 0.000 0.000 0.285 289 L C 0.083 177.022 176.870 0.116 0.000 1.049 289 L CA -0.176 54.700 54.840 0.060 0.000 0.804 289 L CB 1.385 43.442 42.059 -0.004 0.000 1.195 289 L HN 0.210 nan 8.230 nan 0.000 0.428 290 G N 2.755 111.672 108.800 0.195 0.000 3.105 290 G HA2 0.718 4.678 3.960 0.000 0.000 0.277 290 G HA3 0.718 4.678 3.960 0.000 0.000 0.277 290 G C -1.545 173.626 174.900 0.453 0.000 1.375 290 G CA -0.468 44.797 45.100 0.275 0.000 0.962 290 G HN 0.588 nan 8.290 nan 0.000 0.541 291 F N -2.355 117.701 119.950 0.176 0.000 2.779 291 F HA 0.855 5.382 4.527 -0.000 0.000 0.316 291 F C -0.931 174.965 175.800 0.159 0.000 1.164 291 F CA -1.090 57.050 58.000 0.233 0.000 0.924 291 F CB 1.712 40.903 39.000 0.319 0.000 1.348 291 F HN 0.758 nan 8.300 nan 0.000 0.467 292 T N -0.382 114.199 114.554 0.045 0.000 2.889 292 T HA 0.381 4.731 4.350 0.000 0.000 0.315 292 T C -1.281 173.431 174.700 0.020 0.000 1.291 292 T CA -0.423 61.607 62.100 -0.117 0.000 1.028 292 T CB 1.665 70.535 68.868 0.003 0.000 1.235 292 T HN 0.738 nan 8.240 nan 0.000 0.491 293 D N 1.794 122.170 120.400 -0.040 0.000 2.469 293 D HA 0.212 4.852 4.640 0.000 0.000 0.213 293 D C 0.228 176.522 176.300 -0.010 0.000 1.135 293 D CA 0.088 54.104 54.000 0.027 0.000 0.834 293 D CB 0.954 41.781 40.800 0.044 0.000 1.009 293 D HN 0.608 nan 8.370 nan 0.000 0.507 294 E N 0.875 121.048 120.200 -0.045 0.000 2.254 294 E HA 0.196 4.546 4.350 0.000 0.000 0.261 294 E C 0.024 176.603 176.600 -0.034 0.000 1.051 294 E CA -0.565 55.800 56.400 -0.058 0.000 0.902 294 E CB 1.305 30.937 29.700 -0.113 0.000 1.168 294 E HN -0.110 nan 8.360 nan 0.000 0.423 295 E N 1.904 122.079 120.200 -0.041 0.000 1.979 295 E HA 0.148 4.498 4.350 0.000 0.000 0.285 295 E C -0.438 176.129 176.600 -0.055 0.000 1.188 295 E CA 0.073 56.461 56.400 -0.020 0.000 1.214 295 E CB -0.386 29.302 29.700 -0.020 0.000 1.210 295 E HN 0.277 nan 8.360 nan 0.000 0.477 296 L N 0.935 122.115 121.223 -0.071 0.000 2.344 296 L HA 0.491 4.831 4.340 0.000 0.000 0.272 296 L C 0.559 177.328 176.870 -0.170 0.000 1.035 296 L CA -1.161 53.565 54.840 -0.191 0.000 0.807 296 L CB 1.331 43.164 42.059 -0.376 0.000 1.237 296 L HN 0.034 nan 8.230 nan 0.000 0.442 297 V N -2.025 117.745 119.914 -0.239 0.000 3.166 297 V HA 0.427 4.547 4.120 0.000 0.000 0.317 297 V C 1.008 176.904 176.094 -0.330 0.000 1.136 297 V CA -0.002 62.184 62.300 -0.190 0.000 1.035 297 V CB 1.479 33.263 31.823 -0.066 0.000 1.110 297 V HN 0.911 nan 8.190 nan 0.000 0.450 298 S N 0.953 116.542 115.700 -0.186 0.000 2.387 298 S HA -0.195 4.275 4.470 0.000 0.000 0.230 298 S C 1.904 176.466 174.600 -0.064 0.000 1.035 298 S CA 1.729 59.892 58.200 -0.063 0.000 1.014 298 S CB -1.076 62.213 63.200 0.148 0.000 0.836 298 S HN 1.788 nan 8.310 nan 0.000 0.466 299 A N 2.058 124.806 122.820 -0.119 0.000 2.076 299 A HA -0.099 4.221 4.320 0.000 0.000 0.220 299 A C 1.717 179.158 177.584 -0.238 0.000 1.160 299 A CA 1.537 53.480 52.037 -0.156 0.000 0.653 299 A CB -0.648 18.266 19.000 -0.143 0.000 0.801 299 A HN 0.592 nan 8.150 nan 0.000 0.455 300 D N -1.279 118.907 120.400 -0.357 0.000 2.347 300 D HA 0.006 4.646 4.640 0.000 0.000 0.215 300 D C 0.545 176.391 176.300 -0.756 0.000 0.976 300 D CA 0.629 54.288 54.000 -0.569 0.000 0.884 300 D CB -0.194 40.160 40.800 -0.744 0.000 0.915 300 D HN 0.563 nan 8.370 nan 0.000 0.526 301 F N 0.484 120.248 119.950 -0.311 0.000 2.727 301 F HA 0.263 4.790 4.527 0.000 0.000 0.302 301 F C 1.054 176.738 175.800 -0.193 0.000 1.097 301 F CA -0.367 57.494 58.000 -0.231 0.000 1.330 301 F CB 0.159 39.043 39.000 -0.193 0.000 1.084 301 F HN -0.238 nan 8.300 nan 0.000 0.578 302 I N 1.822 122.306 120.570 -0.145 0.000 2.517 302 I HA -0.037 4.133 4.170 0.000 0.000 0.285 302 I C 0.041 175.957 176.117 -0.334 0.000 1.106 302 I CA 0.298 61.459 61.300 -0.232 0.000 1.402 302 I CB -0.012 37.808 38.000 -0.300 0.000 1.399 302 I HN 0.275 nan 8.210 nan 0.000 0.535 303 N N 3.151 121.596 118.700 -0.425 0.000 2.926 303 N HA -0.176 4.564 4.740 0.000 0.000 0.249 303 N C -0.365 174.861 175.510 -0.473 0.000 1.100 303 N CA 0.583 53.097 53.050 -0.894 0.000 0.777 303 N CB -1.211 36.724 38.487 -0.922 0.000 1.112 303 N HN 0.654 nan 8.380 nan 0.000 0.552 304 D N 1.167 121.487 120.400 -0.134 0.000 2.396 304 D HA 0.125 4.765 4.640 0.000 0.000 0.225 304 D C 0.903 177.312 176.300 0.182 0.000 1.121 304 D CA -0.305 53.713 54.000 0.030 0.000 0.853 304 D CB 0.240 41.105 40.800 0.107 0.000 1.043 304 D HN 0.344 nan 8.370 nan 0.000 0.500 305 N N 3.269 122.071 118.700 0.171 0.000 2.501 305 N HA -0.069 4.671 4.740 0.000 0.000 0.195 305 N C 0.042 175.612 175.510 0.099 0.000 1.213 305 N CA -0.254 52.875 53.050 0.131 0.000 0.864 305 N CB 0.344 38.683 38.487 -0.246 0.000 0.999 305 N HN 0.094 nan 8.380 nan 0.000 0.454 306 R N 0.467 121.047 120.500 0.134 0.000 2.490 306 R HA 0.198 4.538 4.340 0.000 0.000 0.280 306 R C 1.157 177.556 176.300 0.165 0.000 1.077 306 R CA -0.123 56.057 56.100 0.133 0.000 1.065 306 R CB 0.897 31.286 30.300 0.148 0.000 1.003 306 R HN 0.003 nan 8.270 nan 0.000 0.470 307 S N -0.150 115.622 115.700 0.119 0.000 2.383 307 S HA -0.057 4.413 4.470 0.000 0.000 0.227 307 S C 0.488 175.138 174.600 0.084 0.000 1.026 307 S CA 1.071 59.329 58.200 0.097 0.000 0.981 307 S CB 0.082 63.303 63.200 0.035 0.000 0.818 307 S HN 0.546 nan 8.310 nan 0.000 0.472 308 S N 0.092 115.857 115.700 0.107 0.000 2.614 308 S HA 0.527 4.997 4.470 0.000 0.000 0.275 308 S C -1.414 173.301 174.600 0.192 0.000 1.161 308 S CA -0.602 57.669 58.200 0.118 0.000 0.969 308 S CB 1.810 65.042 63.200 0.054 0.000 1.059 308 S HN 0.095 nan 8.310 nan 0.000 0.482 309 V N 7.343 127.406 119.914 0.248 0.000 2.439 309 V HA 0.505 4.625 4.120 0.000 0.000 0.277 309 V C -0.980 175.333 176.094 0.366 0.000 1.008 309 V CA -0.619 61.870 62.300 0.316 0.000 0.846 309 V CB 0.671 32.704 31.823 0.350 0.000 1.031 309 V HN 0.946 nan 8.190 nan 0.000 0.441 310 Y N 4.944 125.387 120.300 0.239 0.000 2.811 310 Y HA 0.222 4.772 4.550 0.000 0.000 0.334 310 Y C 0.378 176.459 175.900 0.301 0.000 1.247 310 Y CA 0.728 58.961 58.100 0.223 0.000 1.526 310 Y CB 0.662 39.233 38.460 0.184 0.000 1.284 310 Y HN 0.796 nan 8.280 nan 0.000 0.586 311 D N 4.342 124.532 120.400 -0.351 0.000 2.460 311 D HA 0.098 4.738 4.640 0.000 0.000 0.232 311 D C 0.541 176.457 176.300 -0.640 0.000 1.079 311 D CA 0.080 53.958 54.000 -0.203 0.000 0.864 311 D CB 1.543 42.418 40.800 0.124 0.000 1.048 311 D HN 0.716 nan 8.370 nan 0.000 0.523 312 S N 3.709 119.090 115.700 -0.532 0.000 2.368 312 S HA -0.110 4.360 4.470 0.000 0.000 0.224 312 S C 1.626 176.155 174.600 -0.118 0.000 1.029 312 S CA 1.149 59.130 58.200 -0.365 0.000 0.988 312 S CB 0.177 63.414 63.200 0.063 0.000 0.838 312 S HN 0.451 nan 8.310 nan 0.000 0.462 313 K N 0.656 121.032 120.400 -0.040 0.000 2.031 313 K HA 0.092 4.412 4.320 0.000 0.000 0.205 313 K C 2.442 179.048 176.600 0.009 0.000 1.049 313 K CA 1.035 57.326 56.287 0.007 0.000 0.939 313 K CB -0.397 32.118 32.500 0.026 0.000 0.717 313 K HN 0.415 nan 8.250 nan 0.000 0.438 314 A N 1.007 123.835 122.820 0.013 0.000 1.940 314 A HA -0.166 4.154 4.320 0.000 0.000 0.219 314 A C 2.173 179.764 177.584 0.011 0.000 1.176 314 A CA 2.054 54.106 52.037 0.025 0.000 0.631 314 A CB -0.898 18.130 19.000 0.046 0.000 0.814 314 A HN 0.258 nan 8.150 nan 0.000 0.446 315 T N 0.316 114.860 114.554 -0.016 0.000 2.737 315 T HA -0.048 4.302 4.350 0.000 0.000 0.265 315 T C 1.832 176.575 174.700 0.072 0.000 1.038 315 T CA 1.401 63.529 62.100 0.047 0.000 1.144 315 T CB -0.332 68.596 68.868 0.099 0.000 0.866 315 T HN 0.362 nan 8.240 nan 0.000 0.434 316 L N 0.627 121.884 121.223 0.058 0.000 2.056 316 L HA -0.097 4.243 4.340 0.000 0.000 0.207 316 L C 2.790 179.694 176.870 0.057 0.000 1.078 316 L CA 1.356 56.236 54.840 0.068 0.000 0.749 316 L CB -0.525 41.572 42.059 0.063 0.000 0.901 316 L HN 0.309 nan 8.230 nan 0.000 0.433 317 Q N -0.370 119.456 119.800 0.043 0.000 2.297 317 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 317 Q C 0.831 176.854 176.000 0.038 0.000 0.962 317 Q CA 0.762 56.588 55.803 0.037 0.000 0.879 317 Q CB 0.128 28.885 28.738 0.031 0.000 0.947 317 Q HN 0.436 nan 8.270 nan 0.000 0.462 318 N N 0.398 119.124 118.700 0.044 0.000 2.275 318 N HA 0.122 4.862 4.740 0.000 0.000 0.236 318 N C -0.724 174.820 175.510 0.056 0.000 1.154 318 N CA 0.052 53.127 53.050 0.042 0.000 0.866 318 N CB 0.511 39.019 38.487 0.034 0.000 1.093 318 N HN 0.161 nan 8.380 nan 0.000 0.515 319 N N 0.571 119.314 118.700 0.071 0.000 2.443 319 N HA 0.357 5.097 4.740 0.000 0.000 0.293 319 N C -0.100 175.441 175.510 0.053 0.000 1.159 319 N CA -0.490 52.612 53.050 0.087 0.000 0.904 319 N CB 2.128 40.709 38.487 0.157 0.000 1.214 319 N HN -0.008 nan 8.380 nan 0.000 0.513 320 L N 2.971 124.206 121.223 0.019 0.000 2.490 320 L HA 0.050 4.390 4.340 0.000 0.000 0.274 320 L C -0.500 176.373 176.870 0.004 0.000 1.201 320 L CA -0.982 53.847 54.840 -0.019 0.000 0.869 320 L CB 0.366 42.375 42.059 -0.083 0.000 1.123 320 L HN 0.476 nan 8.230 nan 0.000 0.484 321 P HA -0.130 nan 4.420 nan 0.000 0.215 321 P C 0.729 178.049 177.300 0.033 0.000 1.157 321 P CA 1.448 64.560 63.100 0.020 0.000 0.874 321 P CB 0.266 31.970 31.700 0.007 0.000 0.790 322 G N -0.316 108.495 108.800 0.019 0.000 4.637 322 G HA2 0.170 4.130 3.960 0.000 0.000 0.294 322 G HA3 0.170 4.130 3.960 0.000 0.000 0.294 322 G C -0.406 174.514 174.900 0.033 0.000 1.215 322 G CA -0.089 45.032 45.100 0.036 0.000 0.943 322 G HN 0.120 nan 8.290 nan 0.000 0.572 323 E N 0.593 120.804 120.200 0.019 0.000 2.354 323 E HA 0.372 4.722 4.350 0.000 0.000 0.269 323 E C 1.087 177.705 176.600 0.031 0.000 1.036 323 E CA 0.001 56.352 56.400 -0.081 0.000 0.876 323 E CB 0.884 30.416 29.700 -0.281 0.000 1.009 323 E HN 0.176 nan 8.360 nan 0.000 0.416 324 K N 3.111 123.503 120.400 -0.013 0.000 2.367 324 K HA 0.216 4.536 4.320 0.000 0.000 0.195 324 K C 0.838 177.549 176.600 0.185 0.000 1.060 324 K CA -0.072 56.325 56.287 0.183 0.000 1.022 324 K CB 0.763 33.336 32.500 0.122 0.000 0.894 324 K HN 0.247 nan 8.250 nan 0.000 0.540 325 R N -0.822 119.565 120.500 -0.189 0.000 2.561 325 R HA 0.189 4.529 4.340 0.000 0.000 0.213 325 R C -0.278 175.732 176.300 -0.482 0.000 0.885 325 R CA 0.053 56.079 56.100 -0.123 0.000 1.002 325 R CB 0.255 30.554 30.300 -0.001 0.000 1.432 325 R HN -0.041 nan 8.270 nan 0.000 0.651 326 F N 1.735 121.125 119.950 -0.933 0.000 2.361 326 F HA 0.481 5.008 4.527 0.000 0.000 0.364 326 F C -0.923 174.265 175.800 -1.020 0.000 1.117 326 F CA -0.955 56.591 58.000 -0.755 0.000 1.071 326 F CB 0.433 39.184 39.000 -0.415 0.000 1.188 326 F HN -0.239 nan 8.300 nan 0.000 0.464 327 F N 3.689 123.350 119.950 -0.481 0.000 2.588 327 F HA 0.472 4.999 4.527 0.000 0.000 0.314 327 F C -0.486 175.084 175.800 -0.384 0.000 1.069 327 F CA -1.206 56.546 58.000 -0.415 0.000 0.931 327 F CB 1.845 40.524 39.000 -0.535 0.000 1.260 327 F HN 0.151 nan 8.300 nan 0.000 0.465 328 K N 1.397 121.854 120.400 0.095 0.000 2.182 328 K HA 0.808 5.128 4.320 0.000 0.000 0.262 328 K C -1.899 174.808 176.600 0.178 0.000 0.957 328 K CA -0.549 55.805 56.287 0.111 0.000 0.842 328 K CB 1.802 34.362 32.500 0.100 0.000 1.099 328 K HN 0.574 nan 8.250 nan 0.000 0.438 329 V N 4.543 124.582 119.914 0.208 0.000 2.577 329 V HA 0.311 4.431 4.120 0.000 0.000 0.303 329 V C -0.808 175.376 176.094 0.149 0.000 1.042 329 V CA -0.899 61.542 62.300 0.234 0.000 0.872 329 V CB 1.936 33.922 31.823 0.271 0.000 0.998 329 V HN 0.576 nan 8.190 nan 0.000 0.423 330 V N 3.794 123.772 119.914 0.108 0.000 2.472 330 V HA 0.729 4.849 4.120 0.000 0.000 0.290 330 V C 0.070 176.157 176.094 -0.011 0.000 1.037 330 V CA -0.122 62.163 62.300 -0.025 0.000 0.908 330 V CB 1.926 33.690 31.823 -0.098 0.000 0.985 330 V HN 0.862 nan 8.190 nan 0.000 0.454 331 S N 3.744 119.383 115.700 -0.102 0.000 2.649 331 S HA 0.541 5.011 4.470 0.000 0.000 0.274 331 S C -1.271 173.262 174.600 -0.112 0.000 1.176 331 S CA -0.671 57.526 58.200 -0.005 0.000 0.988 331 S CB 0.603 63.876 63.200 0.122 0.000 1.071 331 S HN 0.530 nan 8.310 nan 0.000 0.478 332 W N 3.605 124.806 121.300 -0.165 0.000 2.089 332 W HA 0.645 5.305 4.660 0.000 0.000 0.362 332 W C -0.325 176.179 176.519 -0.025 0.000 1.362 332 W CA 0.060 57.176 57.345 -0.382 0.000 1.460 332 W CB 0.445 29.074 29.460 -1.386 0.000 1.204 332 W HN 0.679 nan 8.180 nan 0.000 0.657 333 Y N -1.485 118.820 120.300 0.009 0.000 2.380 333 Y HA 0.168 4.718 4.550 -0.000 0.000 0.320 333 Y C -1.294 174.670 175.900 0.106 0.000 1.272 333 Y CA -2.065 56.081 58.100 0.076 0.000 1.165 333 Y CB -0.065 38.439 38.460 0.073 0.000 1.319 333 Y HN 0.320 nan 8.280 nan 0.000 0.443 334 D N 4.030 124.584 120.400 0.256 0.000 2.374 334 D HA 0.058 4.698 4.640 0.000 0.000 0.240 334 D C 0.843 177.317 176.300 0.290 0.000 1.229 334 D CA 0.280 54.403 54.000 0.205 0.000 0.895 334 D CB 0.555 41.523 40.800 0.279 0.000 1.046 334 D HN 0.802 nan 8.370 nan 0.000 0.498 335 N N 3.639 122.434 118.700 0.158 0.000 2.205 335 N HA -0.224 4.516 4.740 0.000 0.000 0.186 335 N C 0.890 176.567 175.510 0.279 0.000 1.015 335 N CA 1.096 54.306 53.050 0.268 0.000 0.862 335 N CB 0.000 38.522 38.487 0.059 0.000 0.986 335 N HN 0.553 nan 8.380 nan 0.000 0.429 336 E N -0.018 120.352 120.200 0.283 0.000 2.021 336 E HA -0.079 4.271 4.350 0.000 0.000 0.189 336 E C 1.789 178.596 176.600 0.346 0.000 0.980 336 E CA 0.526 57.109 56.400 0.305 0.000 0.803 336 E CB -0.248 29.666 29.700 0.356 0.000 0.766 336 E HN 0.407 nan 8.360 nan 0.000 0.449 337 W N 1.283 122.692 121.300 0.182 0.000 2.378 337 W HA -0.083 4.577 4.660 -0.000 0.000 0.313 337 W C 2.347 178.988 176.519 0.202 0.000 1.197 337 W CA 1.657 59.090 57.345 0.145 0.000 1.304 337 W CB -0.094 29.458 29.460 0.154 0.000 1.148 337 W HN 0.071 nan 8.180 nan 0.000 0.494 338 A N -0.440 122.640 122.820 0.434 0.000 1.877 338 A HA -0.286 4.034 4.320 0.000 0.000 0.216 338 A C 1.786 179.507 177.584 0.227 0.000 1.186 338 A CA 1.738 53.947 52.037 0.287 0.000 0.620 338 A CB -1.787 17.383 19.000 0.284 0.000 0.822 338 A HN 0.463 nan 8.150 nan 0.000 0.443 339 Y N 1.388 121.780 120.300 0.152 0.000 2.151 339 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 339 Y C 2.775 178.702 175.900 0.045 0.000 1.166 339 Y CA 1.935 60.090 58.100 0.092 0.000 1.163 339 Y CB -0.418 38.108 38.460 0.111 0.000 0.974 339 Y HN 0.305 nan 8.280 nan 0.000 0.511 340 S N -0.685 115.075 115.700 0.099 0.000 2.370 340 S HA -0.237 4.233 4.470 0.000 0.000 0.226 340 S C 1.830 176.306 174.600 -0.206 0.000 1.033 340 S CA 1.405 59.562 58.200 -0.073 0.000 1.011 340 S CB -0.548 62.584 63.200 -0.113 0.000 0.852 340 S HN 0.628 nan 8.310 nan 0.000 0.457 341 H N 0.854 119.786 119.070 -0.229 0.000 2.299 341 H HA 0.057 4.613 4.556 0.000 0.000 0.302 341 H C 2.281 177.495 175.328 -0.190 0.000 1.078 341 H CA 1.129 57.048 56.048 -0.214 0.000 1.323 341 H CB 0.020 29.690 29.762 -0.152 0.000 1.381 341 H HN 0.151 nan 8.280 nan 0.000 0.498 342 R N 0.690 121.139 120.500 -0.084 0.000 2.200 342 R HA -0.083 4.257 4.340 0.000 0.000 0.234 342 R C 2.313 178.456 176.300 -0.261 0.000 1.127 342 R CA 0.333 56.330 56.100 -0.171 0.000 0.989 342 R CB -0.851 29.326 30.300 -0.206 0.000 0.869 342 R HN 0.203 nan 8.270 nan 0.000 0.459 343 V N 0.322 120.039 119.914 -0.329 0.000 2.323 343 V HA -0.173 3.947 4.120 0.000 0.000 0.244 343 V C 2.436 178.404 176.094 -0.209 0.000 1.041 343 V CA 1.335 63.462 62.300 -0.289 0.000 1.025 343 V CB -0.210 31.454 31.823 -0.265 0.000 0.656 343 V HN 0.007 nan 8.190 nan 0.000 0.451 344 V N 0.288 120.070 119.914 -0.219 0.000 2.407 344 V HA -0.249 3.871 4.120 0.000 0.000 0.248 344 V C 2.176 178.168 176.094 -0.170 0.000 1.055 344 V CA 2.162 64.336 62.300 -0.210 0.000 1.049 344 V CB -0.750 30.910 31.823 -0.271 0.000 0.662 344 V HN 0.569 nan 8.190 nan 0.000 0.455 345 D N -0.246 120.065 120.400 -0.148 0.000 2.178 345 D HA -0.105 4.535 4.640 0.000 0.000 0.202 345 D C 1.888 178.131 176.300 -0.096 0.000 0.974 345 D CA 0.812 54.752 54.000 -0.101 0.000 0.841 345 D CB -0.225 40.527 40.800 -0.081 0.000 0.953 345 D HN 0.344 nan 8.370 nan 0.000 0.478 346 L N 0.445 121.584 121.223 -0.140 0.000 2.027 346 L HA -0.098 4.242 4.340 0.000 0.000 0.206 346 L C 2.218 179.017 176.870 -0.119 0.000 1.074 346 L CA 1.226 55.980 54.840 -0.144 0.000 0.745 346 L CB -0.592 41.359 42.059 -0.180 0.000 0.898 346 L HN -0.131 nan 8.230 nan 0.000 0.433 347 V N 0.126 119.954 119.914 -0.144 0.000 2.252 347 V HA -0.382 3.738 4.120 0.000 0.000 0.249 347 V C 2.785 178.731 176.094 -0.246 0.000 1.056 347 V CA 2.407 64.594 62.300 -0.188 0.000 1.022 347 V CB -0.563 31.139 31.823 -0.201 0.000 0.641 347 V HN 0.474 nan 8.190 nan 0.000 0.445 348 R N -1.616 118.772 120.500 -0.187 0.000 2.120 348 R HA -0.191 4.149 4.340 0.000 0.000 0.234 348 R C 2.276 178.527 176.300 -0.082 0.000 1.123 348 R CA 1.939 57.943 56.100 -0.160 0.000 0.975 348 R CB -0.426 29.804 30.300 -0.117 0.000 0.866 348 R HN 0.698 nan 8.270 nan 0.000 0.446 349 Y N 0.549 120.749 120.300 -0.165 0.000 2.314 349 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 349 Y C 1.963 177.784 175.900 -0.131 0.000 1.129 349 Y CA 1.279 59.305 58.100 -0.124 0.000 1.201 349 Y CB 0.116 38.504 38.460 -0.120 0.000 0.999 349 Y HN -0.066 nan 8.280 nan 0.000 0.541 350 M N -0.571 118.995 119.600 -0.056 0.000 2.123 350 M HA -0.089 4.391 4.480 0.000 0.000 0.263 350 M C 2.468 178.792 176.300 0.039 0.000 1.069 350 M CA 1.475 56.681 55.300 -0.157 0.000 1.133 350 M CB -0.526 31.938 32.600 -0.226 0.000 1.356 350 M HN 0.363 nan 8.290 nan 0.000 0.415 351 A N 0.384 123.145 122.820 -0.098 0.000 2.019 351 A HA -0.003 4.317 4.320 0.000 0.000 0.219 351 A C 2.285 179.836 177.584 -0.055 0.000 1.164 351 A CA 1.852 53.813 52.037 -0.126 0.000 0.644 351 A CB -0.675 18.010 19.000 -0.524 0.000 0.805 351 A HN 0.510 nan 8.150 nan 0.000 0.449 352 A N -0.614 122.142 122.820 -0.107 0.000 1.903 352 A HA 0.060 4.380 4.320 0.000 0.000 0.213 352 A C 2.035 179.556 177.584 -0.105 0.000 1.185 352 A CA 1.648 53.619 52.037 -0.110 0.000 0.628 352 A CB -0.264 18.645 19.000 -0.151 0.000 0.830 352 A HN 0.407 nan 8.150 nan 0.000 0.446 353 K N 0.088 120.400 120.400 -0.146 0.000 2.148 353 K HA -0.122 4.198 4.320 0.000 0.000 0.204 353 K C 1.177 177.788 176.600 0.018 0.000 1.050 353 K CA 1.570 57.803 56.287 -0.090 0.000 0.942 353 K CB -0.078 32.382 32.500 -0.067 0.000 0.724 353 K HN 0.375 nan 8.250 nan 0.000 0.446 354 D N -0.132 120.324 120.400 0.095 0.000 2.117 354 D HA -0.092 4.548 4.640 0.000 0.000 0.198 354 D C 1.695 178.027 176.300 0.054 0.000 0.982 354 D CA 1.326 55.388 54.000 0.103 0.000 0.828 354 D CB -0.213 40.709 40.800 0.203 0.000 0.967 354 D HN 0.277 nan 8.370 nan 0.000 0.464 355 A N 0.984 123.827 122.820 0.038 0.000 1.930 355 A HA 0.022 4.342 4.320 0.000 0.000 0.217 355 A C 2.261 179.844 177.584 -0.001 0.000 1.175 355 A CA 1.826 53.873 52.037 0.017 0.000 0.627 355 A CB -0.652 18.349 19.000 0.003 0.000 0.815 355 A HN 0.212 nan 8.150 nan 0.000 0.443 356 A N -0.308 122.503 122.820 -0.016 0.000 2.070 356 A HA 0.026 4.346 4.320 0.000 0.000 0.220 356 A C 2.187 179.760 177.584 -0.018 0.000 1.159 356 A CA 2.349 54.372 52.037 -0.023 0.000 0.656 356 A CB -0.414 18.562 19.000 -0.039 0.000 0.800 356 A HN 0.894 nan 8.150 nan 0.000 0.453 357 S N -4.115 111.577 115.700 -0.015 0.000 3.627 357 S HA 0.588 5.058 4.470 0.000 0.000 0.190 357 S C 0.407 175.002 174.600 -0.008 0.000 0.880 357 S CA 0.704 58.894 58.200 -0.017 0.000 0.894 357 S CB 0.550 63.731 63.200 -0.032 0.000 1.095 357 S HN 0.860 nan 8.310 nan 0.000 0.655 358 S N 0.000 115.699 115.700 -0.002 0.000 2.498 358 S HA 0.000 4.470 4.470 0.000 0.000 0.327 358 S CA 0.000 58.206 58.200 0.011 0.000 1.107 358 S CB 0.000 63.204 63.200 0.007 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517