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 2gke_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFSKMHGLG NDFVVVDGVT QNVFFTPETI RRLANRHCGI GFDQLLIVEA DATA SEQUENCE PYDPELDFHY RIFNADGSEV SQCGNGARCF ARFVTLKGLT NKKDISVSTQ DATA SEQUENCE KGNMVLTVKD DNQIRVNMGE PIWEPAKIPF TANKFEKNYI LRTDIQTVLC DATA SEQUENCE GAVSMGNPHC VVQVDDIQTA NVEQLGPLLE SHERFPERVN AGFMQIINKE DATA SEQUENCE HIKLRVYERG AGETQACGSG ACAAVAVGIM QGLLNNNVQV DLPGGSLMIE DATA SEQUENCE WNGVGHPLYM TGEATHIYDG FITL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 Q N 3.938 123.892 119.800 0.257 0.000 2.293 2 Q HA 0.677 5.011 4.340 -0.009 0.000 0.251 2 Q C -1.126 175.024 176.000 0.251 0.000 0.930 2 Q CA 0.086 56.040 55.803 0.252 0.000 0.893 2 Q CB 1.231 30.089 28.738 0.200 0.000 1.215 2 Q HN 0.501 nan 8.270 nan 0.000 0.425 3 F N -2.006 118.002 119.950 0.096 0.000 2.685 3 F HA 0.756 5.278 4.527 -0.009 0.000 0.315 3 F C -1.042 174.801 175.800 0.072 0.000 1.126 3 F CA -1.056 56.965 58.000 0.035 0.000 0.950 3 F CB 1.334 40.303 39.000 -0.052 0.000 1.360 3 F HN 0.256 nan 8.300 nan 0.000 0.469 4 S N 0.657 116.469 115.700 0.187 0.000 2.542 4 S HA 0.600 5.065 4.470 -0.009 0.000 0.293 4 S C -1.370 173.234 174.600 0.005 0.000 1.089 4 S CA -0.818 57.425 58.200 0.071 0.000 0.961 4 S CB 1.836 65.252 63.200 0.361 0.000 1.062 4 S HN 0.677 nan 8.310 nan 0.000 0.483 5 K N 2.099 122.283 120.400 -0.360 0.000 2.185 5 K HA 0.670 4.985 4.320 -0.009 0.000 0.269 5 K C -0.931 175.509 176.600 -0.267 0.000 0.987 5 K CA -0.081 55.973 56.287 -0.389 0.000 0.865 5 K CB 0.556 32.486 32.500 -0.950 0.000 1.090 5 K HN 0.634 nan 8.250 nan 0.000 0.450 6 M N 2.635 122.217 119.600 -0.030 0.000 2.618 6 M HA 0.399 4.873 4.480 -0.009 0.000 0.281 6 M C -1.157 175.268 176.300 0.209 0.000 1.267 6 M CA -1.065 54.283 55.300 0.080 0.000 0.845 6 M CB 2.428 35.117 32.600 0.147 0.000 1.732 6 M HN 0.901 nan 8.290 nan 0.000 0.461 7 H N -1.557 117.588 119.070 0.126 0.000 3.016 7 H HA 0.802 5.353 4.556 -0.008 0.000 0.362 7 H C -1.201 174.232 175.328 0.175 0.000 1.233 7 H CA -0.932 55.176 56.048 0.100 0.000 1.124 7 H CB 1.772 31.527 29.762 -0.012 0.000 1.850 7 H HN 0.793 nan 8.280 nan 0.000 0.549 8 G N 1.799 110.750 108.800 0.252 0.000 2.728 8 G HA2 0.488 4.443 3.960 -0.009 0.000 0.296 8 G HA3 0.488 4.443 3.960 -0.009 0.000 0.296 8 G C -0.194 174.858 174.900 0.252 0.000 1.401 8 G CA -0.949 44.267 45.100 0.193 0.000 1.007 8 G HN 0.943 nan 8.290 nan 0.000 0.527 9 L N 1.047 122.436 121.223 0.277 0.000 3.843 9 L HA -0.303 4.032 4.340 -0.009 0.000 0.411 9 L C 1.795 178.762 176.870 0.163 0.000 1.205 9 L CA 0.802 55.769 54.840 0.212 0.000 0.945 9 L CB -1.181 40.954 42.059 0.127 0.000 1.929 9 L HN 1.476 nan 8.230 nan 0.000 0.934 10 G N -0.494 108.443 108.800 0.228 0.000 2.179 10 G HA2 -0.357 3.598 3.960 -0.009 0.000 0.260 10 G HA3 -0.357 3.598 3.960 -0.009 0.000 0.260 10 G C 0.172 175.025 174.900 -0.078 0.000 0.977 10 G CA 0.424 45.477 45.100 -0.079 0.000 0.641 10 G HN 0.680 nan 8.290 nan 0.000 0.533 11 N N 1.461 120.137 118.700 -0.039 0.000 2.402 11 N HA 0.345 5.080 4.740 -0.009 0.000 0.252 11 N C -0.622 174.572 175.510 -0.528 0.000 1.118 11 N CA 0.068 52.993 53.050 -0.208 0.000 0.945 11 N CB 0.349 38.789 38.487 -0.079 0.000 1.147 11 N HN 0.436 nan 8.380 nan 0.000 0.495 12 D N 3.187 123.257 120.400 -0.550 0.000 2.181 12 D HA 0.295 4.930 4.640 -0.009 0.000 0.248 12 D C -0.842 175.052 176.300 -0.677 0.000 1.020 12 D CA -0.249 53.461 54.000 -0.483 0.000 0.891 12 D CB 0.945 41.656 40.800 -0.150 0.000 1.187 12 D HN 0.277 nan 8.370 nan 0.000 0.443 13 F N -0.060 119.925 119.950 0.057 0.000 2.565 13 F HA 0.339 4.862 4.527 -0.007 0.000 0.313 13 F C -0.039 175.683 175.800 -0.131 0.000 1.091 13 F CA -1.335 56.643 58.000 -0.037 0.000 0.915 13 F CB 2.346 41.320 39.000 -0.044 0.000 1.208 13 F HN 0.027 nan 8.300 nan 0.000 0.453 14 V N 3.688 123.504 119.914 -0.163 0.000 2.432 14 V HA 0.459 4.574 4.120 -0.009 0.000 0.275 14 V C -0.422 175.539 176.094 -0.221 0.000 1.043 14 V CA -0.583 61.558 62.300 -0.264 0.000 0.925 14 V CB 1.443 32.881 31.823 -0.641 0.000 0.985 14 V HN 0.517 nan 8.190 nan 0.000 0.466 15 V N 5.912 125.711 119.914 -0.192 0.000 2.495 15 V HA 0.555 4.670 4.120 -0.009 0.000 0.298 15 V C -0.341 175.483 176.094 -0.450 0.000 1.031 15 V CA -0.583 61.466 62.300 -0.418 0.000 0.871 15 V CB 1.967 33.380 31.823 -0.685 0.000 0.988 15 V HN 0.582 nan 8.190 nan 0.000 0.432 16 V N 2.767 122.447 119.914 -0.390 0.000 2.540 16 V HA 0.385 4.500 4.120 -0.009 0.000 0.302 16 V C -0.409 175.588 176.094 -0.161 0.000 1.035 16 V CA -0.674 61.528 62.300 -0.163 0.000 0.873 16 V CB 2.046 33.864 31.823 -0.009 0.000 0.992 16 V HN 0.919 nan 8.190 nan 0.000 0.428 17 D N 3.764 124.191 120.400 0.045 0.000 2.348 17 D HA 0.219 4.853 4.640 -0.009 0.000 0.259 17 D C 1.019 177.372 176.300 0.089 0.000 1.296 17 D CA 0.301 54.378 54.000 0.129 0.000 0.931 17 D CB 1.336 42.280 40.800 0.239 0.000 1.067 17 D HN 0.710 nan 8.370 nan 0.000 0.503 18 G N 2.467 111.312 108.800 0.075 0.000 3.337 18 G HA2 0.092 4.047 3.960 -0.009 0.000 0.246 18 G HA3 0.092 4.047 3.960 -0.009 0.000 0.246 18 G C 1.223 176.185 174.900 0.104 0.000 1.131 18 G CA -0.116 45.039 45.100 0.092 0.000 0.773 18 G HN 0.451 nan 8.290 nan 0.000 0.544 19 V N 0.773 120.755 119.914 0.112 0.000 2.426 19 V HA -0.035 4.080 4.120 -0.009 0.000 0.242 19 V C 2.858 179.006 176.094 0.091 0.000 1.036 19 V CA 2.225 64.597 62.300 0.120 0.000 1.044 19 V CB -0.098 31.827 31.823 0.171 0.000 0.688 19 V HN 0.505 nan 8.190 nan 0.000 0.462 20 T N -2.419 112.187 114.554 0.086 0.000 3.086 20 T HA 0.228 4.573 4.350 -0.009 0.000 0.250 20 T C 0.522 175.265 174.700 0.072 0.000 1.074 20 T CA -0.002 62.140 62.100 0.070 0.000 0.988 20 T CB 0.090 68.994 68.868 0.060 0.000 0.988 20 T HN 0.484 nan 8.240 nan 0.000 0.530 21 Q N 1.054 120.902 119.800 0.081 0.000 2.413 21 Q HA 0.479 4.814 4.340 -0.009 0.000 0.276 21 Q C -1.392 174.658 176.000 0.083 0.000 1.099 21 Q CA -1.029 54.822 55.803 0.081 0.000 0.814 21 Q CB 1.599 30.388 28.738 0.084 0.000 1.379 21 Q HN 0.098 nan 8.270 nan 0.000 0.436 22 N N 1.116 119.870 118.700 0.091 0.000 2.500 22 N HA 0.249 4.984 4.740 -0.009 0.000 0.236 22 N C -1.712 173.861 175.510 0.106 0.000 1.022 22 N CA -0.121 53.011 53.050 0.138 0.000 0.935 22 N CB 0.851 39.452 38.487 0.191 0.000 1.147 22 N HN 0.271 nan 8.380 nan 0.000 0.512 23 V N 5.488 125.453 119.914 0.083 0.000 2.357 23 V HA 0.618 4.733 4.120 -0.009 0.000 0.284 23 V C -0.579 175.433 176.094 -0.136 0.000 1.018 23 V CA -0.574 61.680 62.300 -0.076 0.000 0.841 23 V CB -0.290 31.521 31.823 -0.020 0.000 0.991 23 V HN 0.539 nan 8.190 nan 0.000 0.437 24 F N 3.961 123.676 119.950 -0.392 0.000 2.693 24 F HA 0.939 5.461 4.527 -0.009 0.000 0.309 24 F C -1.198 174.256 175.800 -0.576 0.000 1.129 24 F CA -1.708 55.901 58.000 -0.651 0.000 0.948 24 F CB 1.565 40.390 39.000 -0.292 0.000 1.315 24 F HN 0.439 nan 8.300 nan 0.000 0.447 25 F N -1.633 118.355 119.950 0.063 0.000 2.842 25 F HA 0.666 5.188 4.527 -0.008 0.000 0.319 25 F C -0.648 175.155 175.800 0.004 0.000 1.159 25 F CA -1.036 56.939 58.000 -0.042 0.000 0.902 25 F CB 1.029 39.921 39.000 -0.180 0.000 1.311 25 F HN 0.767 nan 8.300 nan 0.000 0.453 26 T N -2.134 112.592 114.554 0.287 0.000 2.874 26 T HA 0.433 4.778 4.350 -0.009 0.000 0.281 26 T C -2.210 172.585 174.700 0.158 0.000 0.994 26 T CA -1.856 60.359 62.100 0.191 0.000 1.015 26 T CB 1.532 70.471 68.868 0.118 0.000 1.028 26 T HN 0.418 nan 8.240 nan 0.000 0.523 27 P HA -0.053 nan 4.420 nan 0.000 0.218 27 P C 1.173 178.491 177.300 0.031 0.000 1.148 27 P CA 0.972 64.126 63.100 0.091 0.000 0.822 27 P CB 0.063 31.825 31.700 0.103 0.000 0.784 28 E N -0.985 119.232 120.200 0.029 0.000 2.077 28 E HA -0.124 4.220 4.350 -0.009 0.000 0.193 28 E C 2.063 178.644 176.600 -0.031 0.000 0.989 28 E CA 1.601 58.002 56.400 0.001 0.000 0.800 28 E CB -1.395 28.311 29.700 0.011 0.000 0.746 28 E HN 0.190 nan 8.360 nan 0.000 0.452 29 T N 0.650 115.185 114.554 -0.031 0.000 2.746 29 T HA -0.115 4.230 4.350 -0.009 0.000 0.267 29 T C 1.891 176.491 174.700 -0.167 0.000 1.039 29 T CA 1.125 63.173 62.100 -0.086 0.000 1.142 29 T CB -0.297 68.536 68.868 -0.058 0.000 0.866 29 T HN 0.095 nan 8.240 nan 0.000 0.444 30 I N 0.646 121.090 120.570 -0.210 0.000 2.163 30 I HA -0.224 3.941 4.170 -0.009 0.000 0.243 30 I C 2.795 178.852 176.117 -0.100 0.000 1.085 30 I CA 1.460 62.639 61.300 -0.201 0.000 1.347 30 I CB -0.353 37.540 38.000 -0.179 0.000 1.044 30 I HN 0.137 nan 8.210 nan 0.000 0.408 31 R N 0.121 120.565 120.500 -0.094 0.000 2.075 31 R HA -0.152 4.183 4.340 -0.009 0.000 0.232 31 R C 2.464 178.671 176.300 -0.155 0.000 1.126 31 R CA 1.178 57.208 56.100 -0.117 0.000 0.963 31 R CB -0.362 29.898 30.300 -0.067 0.000 0.858 31 R HN 0.329 nan 8.270 nan 0.000 0.435 32 R N 1.100 121.526 120.500 -0.123 0.000 2.073 32 R HA -0.100 4.235 4.340 -0.009 0.000 0.234 32 R C 2.155 178.358 176.300 -0.160 0.000 1.134 32 R CA 1.333 57.362 56.100 -0.118 0.000 0.952 32 R CB -0.218 30.031 30.300 -0.086 0.000 0.850 32 R HN 0.184 nan 8.270 nan 0.000 0.433 33 L N 0.092 121.214 121.223 -0.167 0.000 2.201 33 L HA -0.042 4.293 4.340 -0.009 0.000 0.212 33 L C 2.556 179.186 176.870 -0.399 0.000 1.105 33 L CA 0.929 55.678 54.840 -0.152 0.000 0.775 33 L CB -0.445 41.595 42.059 -0.032 0.000 0.913 33 L HN 0.330 nan 8.230 nan 0.000 0.440 34 A N -0.482 121.874 122.820 -0.774 0.000 2.066 34 A HA -0.130 4.184 4.320 -0.009 0.000 0.218 34 A C 1.242 178.415 177.584 -0.686 0.000 1.157 34 A CA 0.360 51.558 52.037 -1.398 0.000 0.670 34 A CB -0.538 17.809 19.000 -1.087 0.000 0.804 34 A HN 0.415 nan 8.150 nan 0.000 0.453 35 N N 0.491 118.953 118.700 -0.395 0.000 2.411 35 N HA -0.003 4.732 4.740 -0.009 0.000 0.261 35 N C 0.700 176.078 175.510 -0.221 0.000 1.248 35 N CA 0.123 53.031 53.050 -0.237 0.000 0.885 35 N CB 0.394 38.798 38.487 -0.139 0.000 1.062 35 N HN 0.375 nan 8.380 nan 0.000 0.471 36 R N 2.241 122.602 120.500 -0.232 0.000 2.236 36 R HA -0.044 4.290 4.340 -0.009 0.000 0.208 36 R C 0.716 176.792 176.300 -0.372 0.000 1.036 36 R CA 0.960 56.871 56.100 -0.315 0.000 1.001 36 R CB 0.094 30.159 30.300 -0.392 0.000 0.896 36 R HN 0.688 nan 8.270 nan 0.000 0.464 37 H N -2.367 116.660 119.070 -0.071 0.000 2.604 37 H HA 0.131 4.681 4.556 -0.010 0.000 0.273 37 H C 1.222 176.522 175.328 -0.047 0.000 0.971 37 H CA 0.486 56.503 56.048 -0.051 0.000 1.249 37 H CB 0.650 30.384 29.762 -0.047 0.000 1.449 37 H HN 0.062 nan 8.280 nan 0.000 0.512 38 C N 0.216 119.542 119.300 0.042 0.000 3.336 38 C HA 0.527 4.982 4.460 -0.009 0.000 0.291 38 C C 1.553 176.525 174.990 -0.030 0.000 1.363 38 C CA 0.098 59.120 59.018 0.007 0.000 1.737 38 C CB -0.173 27.567 27.740 0.001 0.000 2.274 38 C HN 0.626 nan 8.230 nan 0.000 0.663 39 G N 0.109 108.872 108.800 -0.062 0.000 3.211 39 G HA2 0.549 4.504 3.960 -0.009 0.000 0.167 39 G HA3 0.549 4.504 3.960 -0.009 0.000 0.167 39 G C 0.537 175.404 174.900 -0.056 0.000 1.212 39 G CA -0.261 44.789 45.100 -0.082 0.000 0.928 39 G HN 0.085 nan 8.290 nan 0.000 0.607 40 I N 0.651 121.188 120.570 -0.056 0.000 2.339 40 I HA 0.265 4.430 4.170 -0.009 0.000 0.245 40 I C 1.344 177.477 176.117 0.028 0.000 1.096 40 I CA 1.349 62.669 61.300 0.033 0.000 1.408 40 I CB -0.249 37.758 38.000 0.011 0.000 1.092 40 I HN 0.768 nan 8.210 nan 0.000 0.423 41 G N 2.145 110.885 108.800 -0.099 0.000 3.383 41 G HA2 -0.092 3.862 3.960 -0.009 0.000 0.685 41 G HA3 -0.092 3.862 3.960 -0.009 0.000 0.685 41 G C -0.710 174.176 174.900 -0.025 0.000 1.104 41 G CA -0.395 44.605 45.100 -0.166 0.000 0.957 41 G HN 0.374 nan 8.290 nan 0.000 0.461 42 F N -0.247 119.632 119.950 -0.118 0.000 2.719 42 F HA 0.716 5.239 4.527 -0.007 0.000 0.309 42 F C 0.008 175.731 175.800 -0.129 0.000 1.138 42 F CA -1.227 56.696 58.000 -0.128 0.000 0.943 42 F CB 0.417 39.351 39.000 -0.109 0.000 1.304 42 F HN 0.138 nan 8.300 nan 0.000 0.445 43 D N 0.047 120.510 120.400 0.106 0.000 2.162 43 D HA 0.066 4.700 4.640 -0.009 0.000 0.205 43 D C 0.023 176.482 176.300 0.265 0.000 0.964 43 D CA 1.660 55.692 54.000 0.053 0.000 0.847 43 D CB 0.209 40.952 40.800 -0.095 0.000 0.988 43 D HN 0.562 nan 8.370 nan 0.000 0.480 44 Q N -0.612 119.404 119.800 0.361 0.000 2.456 44 Q HA 0.592 4.926 4.340 -0.009 0.000 0.283 44 Q C -1.274 174.767 176.000 0.068 0.000 1.084 44 Q CA -0.516 55.513 55.803 0.376 0.000 0.801 44 Q CB 3.206 32.209 28.738 0.441 0.000 1.434 44 Q HN 0.004 nan 8.270 nan 0.000 0.419 45 L N 1.965 123.114 121.223 -0.122 0.000 2.341 45 L HA 0.669 5.004 4.340 -0.009 0.000 0.278 45 L C -1.765 175.137 176.870 0.054 0.000 1.005 45 L CA -0.576 54.046 54.840 -0.364 0.000 0.818 45 L CB 0.829 42.456 42.059 -0.721 0.000 1.259 45 L HN 0.560 nan 8.230 nan 0.000 0.418 46 L N 5.902 127.130 121.223 0.008 0.000 2.346 46 L HA 0.595 4.930 4.340 -0.009 0.000 0.274 46 L C -0.739 176.191 176.870 0.100 0.000 1.007 46 L CA -0.701 54.213 54.840 0.124 0.000 0.818 46 L CB 2.049 44.158 42.059 0.083 0.000 1.284 46 L HN 0.533 nan 8.230 nan 0.000 0.424 47 I N 2.438 123.150 120.570 0.237 0.000 2.433 47 I HA 0.381 4.546 4.170 -0.009 0.000 0.292 47 I C -0.449 175.798 176.117 0.216 0.000 1.001 47 I CA -0.979 60.425 61.300 0.175 0.000 1.119 47 I CB 2.365 40.525 38.000 0.265 0.000 1.289 47 I HN 0.198 nan 8.210 nan 0.000 0.438 48 V N 5.825 125.740 119.914 0.002 0.000 2.364 48 V HA 0.320 4.435 4.120 -0.009 0.000 0.272 48 V C 0.108 176.295 176.094 0.156 0.000 1.036 48 V CA -0.374 61.915 62.300 -0.018 0.000 0.880 48 V CB 0.826 32.367 31.823 -0.469 0.000 0.991 48 V HN 0.730 nan 8.190 nan 0.000 0.460 49 E N 2.336 122.728 120.200 0.319 0.000 2.320 49 E HA 0.738 5.083 4.350 -0.009 0.000 0.264 49 E C -0.295 176.497 176.600 0.321 0.000 0.923 49 E CA -1.001 55.567 56.400 0.279 0.000 0.796 49 E CB 2.269 32.142 29.700 0.288 0.000 1.262 49 E HN 0.756 nan 8.360 nan 0.000 0.428 50 A N 2.536 125.454 122.820 0.163 0.000 2.498 50 A HA 0.242 4.557 4.320 -0.009 0.000 0.239 50 A C -2.101 175.465 177.584 -0.030 0.000 1.068 50 A CA -0.824 51.257 52.037 0.073 0.000 0.766 50 A CB -0.442 18.546 19.000 -0.020 0.000 1.003 50 A HN 0.271 nan 8.150 nan 0.000 0.497 51 P HA 0.138 nan 4.420 nan 0.000 0.275 51 P C -0.336 176.865 177.300 -0.165 0.000 1.228 51 P CA 0.136 63.224 63.100 -0.019 0.000 0.786 51 P CB 0.384 32.091 31.700 0.011 0.000 0.927 52 Y N -0.496 119.779 120.300 -0.043 0.000 2.286 52 Y HA -0.047 4.498 4.550 -0.009 0.000 0.293 52 Y C 1.448 177.328 175.900 -0.033 0.000 1.124 52 Y CA 1.001 59.062 58.100 -0.066 0.000 1.178 52 Y CB -0.010 38.375 38.460 -0.126 0.000 1.010 52 Y HN 0.286 nan 8.280 nan 0.000 0.536 53 D N 1.398 121.878 120.400 0.133 0.000 2.380 53 D HA 0.082 4.717 4.640 -0.009 0.000 0.230 53 D C -1.924 174.393 176.300 0.029 0.000 1.154 53 D CA -2.659 51.383 54.000 0.069 0.000 0.859 53 D CB 1.262 42.101 40.800 0.066 0.000 1.045 53 D HN 0.052 nan 8.370 nan 0.000 0.495 54 P HA -0.084 nan 4.420 nan 0.000 0.230 54 P C 0.635 177.920 177.300 -0.025 0.000 1.158 54 P CA 0.534 63.624 63.100 -0.017 0.000 0.769 54 P CB 0.546 32.237 31.700 -0.015 0.000 0.807 55 E N -0.175 120.019 120.200 -0.011 0.000 2.347 55 E HA 0.023 4.368 4.350 -0.009 0.000 0.196 55 E C 1.155 177.742 176.600 -0.021 0.000 1.008 55 E CA 0.371 56.763 56.400 -0.014 0.000 0.852 55 E CB -0.074 29.625 29.700 -0.002 0.000 0.783 55 E HN 0.417 nan 8.360 nan 0.000 0.505 56 L N 0.905 122.118 121.223 -0.017 0.000 2.454 56 L HA 0.128 4.463 4.340 -0.009 0.000 0.256 56 L C 1.354 178.163 176.870 -0.101 0.000 1.136 56 L CA -0.587 54.240 54.840 -0.022 0.000 0.804 56 L CB 0.554 42.631 42.059 0.031 0.000 1.181 56 L HN -0.194 nan 8.230 nan 0.000 0.469 57 D N -0.117 120.194 120.400 -0.148 0.000 2.149 57 D HA 0.104 4.738 4.640 -0.009 0.000 0.206 57 D C -0.198 175.627 176.300 -0.792 0.000 0.967 57 D CA 1.567 55.287 54.000 -0.466 0.000 0.848 57 D CB 0.388 40.947 40.800 -0.403 0.000 0.998 57 D HN 0.130 nan 8.370 nan 0.000 0.474 58 F N -1.432 118.607 119.950 0.149 0.000 2.662 58 F HA 0.302 4.824 4.527 -0.008 0.000 0.312 58 F C -0.169 175.781 175.800 0.251 0.000 1.113 58 F CA -1.146 56.988 58.000 0.224 0.000 0.951 58 F CB 1.439 40.673 39.000 0.390 0.000 1.344 58 F HN -0.270 nan 8.300 nan 0.000 0.462 59 H N 0.174 119.477 119.070 0.388 0.000 2.499 59 H HA 0.488 5.039 4.556 -0.008 0.000 0.340 59 H C -1.864 173.712 175.328 0.414 0.000 1.148 59 H CA -0.746 55.489 56.048 0.311 0.000 1.215 59 H CB 1.240 31.147 29.762 0.243 0.000 1.529 59 H HN 0.478 nan 8.280 nan 0.000 0.510 60 Y N 4.668 124.738 120.300 -0.384 0.000 2.331 60 Y HA 0.478 5.023 4.550 -0.009 0.000 0.334 60 Y C -1.116 174.570 175.900 -0.355 0.000 0.960 60 Y CA -1.201 56.748 58.100 -0.253 0.000 1.130 60 Y CB 0.611 38.753 38.460 -0.529 0.000 1.164 60 Y HN 0.723 nan 8.280 nan 0.000 0.458 61 R N 5.580 126.029 120.500 -0.086 0.000 2.711 61 R HA 0.776 5.110 4.340 -0.009 0.000 0.284 61 R C -1.549 174.570 176.300 -0.301 0.000 0.968 61 R CA -1.026 54.911 56.100 -0.271 0.000 0.924 61 R CB 2.175 32.466 30.300 -0.014 0.000 1.162 61 R HN 0.601 nan 8.270 nan 0.000 0.465 62 I N 2.032 122.271 120.570 -0.551 0.000 2.533 62 I HA 0.393 4.557 4.170 -0.009 0.000 0.290 62 I C -1.142 174.645 176.117 -0.549 0.000 1.056 62 I CA -0.284 60.779 61.300 -0.395 0.000 1.057 62 I CB 1.563 39.306 38.000 -0.428 0.000 1.240 62 I HN 0.382 nan 8.210 nan 0.000 0.423 63 F N 3.825 123.778 119.950 0.005 0.000 2.529 63 F HA 0.501 5.023 4.527 -0.010 0.000 0.320 63 F C 0.430 176.275 175.800 0.075 0.000 1.118 63 F CA -0.827 57.201 58.000 0.046 0.000 0.915 63 F CB 1.359 40.401 39.000 0.070 0.000 1.161 63 F HN 0.346 nan 8.300 nan 0.000 0.445 64 N N 0.894 119.723 118.700 0.215 0.000 2.445 64 N HA 0.270 5.005 4.740 -0.009 0.000 0.264 64 N C 0.948 176.589 175.510 0.219 0.000 1.227 64 N CA 0.236 53.393 53.050 0.179 0.000 0.963 64 N CB 1.341 39.878 38.487 0.084 0.000 1.188 64 N HN 0.789 nan 8.380 nan 0.000 0.491 65 A N 0.577 123.489 122.820 0.152 0.000 2.024 65 A HA -0.201 4.114 4.320 -0.009 0.000 0.220 65 A C 1.260 178.833 177.584 -0.018 0.000 1.164 65 A CA 1.823 53.871 52.037 0.018 0.000 0.643 65 A CB -0.410 18.524 19.000 -0.111 0.000 0.806 65 A HN 0.782 nan 8.150 nan 0.000 0.451 66 D N -2.022 118.389 120.400 0.018 0.000 2.349 66 D HA 0.240 4.875 4.640 -0.009 0.000 0.224 66 D C 1.161 177.490 176.300 0.047 0.000 1.029 66 D CA 0.981 54.989 54.000 0.014 0.000 0.879 66 D CB -0.613 40.196 40.800 0.015 0.000 0.906 66 D HN 0.797 nan 8.370 nan 0.000 0.528 67 G N 0.184 109.039 108.800 0.092 0.000 2.175 67 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.244 67 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.244 67 G C 0.326 175.351 174.900 0.209 0.000 0.982 67 G CA 0.352 45.532 45.100 0.134 0.000 0.641 67 G HN 0.814 nan 8.290 nan 0.000 0.527 68 S N -0.225 115.573 115.700 0.163 0.000 2.565 68 S HA 0.582 5.047 4.470 -0.009 0.000 0.274 68 S C -0.050 174.624 174.600 0.123 0.000 1.309 68 S CA 0.038 58.317 58.200 0.131 0.000 1.043 68 S CB 2.341 65.576 63.200 0.059 0.000 0.939 68 S HN 0.552 nan 8.310 nan 0.000 0.504 69 E N 1.648 121.873 120.200 0.042 0.000 2.197 69 E HA 0.522 4.867 4.350 -0.009 0.000 0.281 69 E C -0.269 176.199 176.600 -0.220 0.000 0.995 69 E CA -0.892 55.355 56.400 -0.255 0.000 0.808 69 E CB 1.117 30.639 29.700 -0.297 0.000 1.093 69 E HN 0.696 nan 8.360 nan 0.000 0.394 70 V N 0.698 120.433 119.914 -0.297 0.000 3.156 70 V HA 0.532 4.646 4.120 -0.009 0.000 0.311 70 V C 0.044 175.968 176.094 -0.283 0.000 1.208 70 V CA -0.627 61.541 62.300 -0.221 0.000 1.063 70 V CB 1.877 33.603 31.823 -0.162 0.000 1.098 70 V HN 0.594 nan 8.190 nan 0.000 0.452 71 S N 0.019 115.579 115.700 -0.232 0.000 2.578 71 S HA 0.394 4.859 4.470 -0.009 0.000 0.231 71 S C 0.077 174.511 174.600 -0.277 0.000 0.994 71 S CA 0.033 58.081 58.200 -0.253 0.000 0.956 71 S CB -0.029 63.072 63.200 -0.165 0.000 0.870 71 S HN 0.885 nan 8.310 nan 0.000 0.494 72 Q N 0.533 120.177 119.800 -0.259 0.000 2.391 72 Q HA 0.601 4.936 4.340 -0.009 0.000 0.279 72 Q C -1.882 174.026 176.000 -0.152 0.000 1.028 72 Q CA -0.604 55.080 55.803 -0.199 0.000 0.836 72 Q CB 1.943 30.623 28.738 -0.097 0.000 1.414 72 Q HN 0.157 nan 8.270 nan 0.000 0.397 73 C N 2.850 122.112 119.300 -0.064 0.000 3.008 73 C HA 0.727 5.181 4.460 -0.009 0.000 0.405 73 C C 1.075 176.121 174.990 0.093 0.000 1.046 73 C CA 0.337 59.379 59.018 0.041 0.000 1.249 73 C CB 0.565 28.334 27.740 0.048 0.000 1.656 73 C HN 1.016 nan 8.230 nan 0.000 0.517 74 G N 3.634 112.476 108.800 0.069 0.000 2.394 74 G HA2 -0.093 3.862 3.960 -0.009 0.000 0.214 74 G HA3 -0.093 3.862 3.960 -0.009 0.000 0.214 74 G C 1.302 176.234 174.900 0.053 0.000 1.176 74 G CA 0.978 46.105 45.100 0.046 0.000 0.786 74 G HN 0.761 nan 8.290 nan 0.000 0.533 75 N N 1.274 120.047 118.700 0.123 0.000 2.149 75 N HA -0.099 4.636 4.740 -0.009 0.000 0.188 75 N C 2.330 177.852 175.510 0.019 0.000 1.019 75 N CA 1.353 54.514 53.050 0.186 0.000 0.857 75 N CB -0.741 37.978 38.487 0.387 0.000 0.997 75 N HN 0.317 nan 8.380 nan 0.000 0.426 76 G N 0.510 109.162 108.800 -0.246 0.000 2.422 76 G HA2 -0.144 3.811 3.960 -0.009 0.000 0.218 76 G HA3 -0.144 3.811 3.960 -0.009 0.000 0.218 76 G C 1.659 176.348 174.900 -0.352 0.000 1.146 76 G CA 1.047 45.690 45.100 -0.763 0.000 0.769 76 G HN 0.442 nan 8.290 nan 0.000 0.547 77 A N 0.851 123.555 122.820 -0.193 0.000 1.933 77 A HA -0.003 4.311 4.320 -0.009 0.000 0.218 77 A C 2.455 179.931 177.584 -0.180 0.000 1.175 77 A CA 1.507 53.348 52.037 -0.327 0.000 0.628 77 A CB -0.329 18.564 19.000 -0.179 0.000 0.814 77 A HN 0.364 nan 8.150 nan 0.000 0.444 78 R N -0.991 119.456 120.500 -0.088 0.000 2.075 78 R HA -0.117 4.218 4.340 -0.009 0.000 0.232 78 R C 2.234 178.523 176.300 -0.018 0.000 1.126 78 R CA 1.519 57.602 56.100 -0.027 0.000 0.963 78 R CB -0.789 29.517 30.300 0.010 0.000 0.858 78 R HN 0.589 nan 8.270 nan 0.000 0.435 79 C N 0.251 119.520 119.300 -0.051 0.000 2.425 79 C HA -0.100 4.354 4.460 -0.009 0.000 0.277 79 C C 2.390 177.373 174.990 -0.011 0.000 1.280 79 C CA 0.197 59.199 59.018 -0.027 0.000 1.744 79 C CB -1.049 26.664 27.740 -0.046 0.000 1.989 79 C HN 0.414 nan 8.230 nan 0.000 0.491 80 F N 2.333 122.117 119.950 -0.276 0.000 2.095 80 F HA -0.126 4.396 4.527 -0.009 0.000 0.298 80 F C 2.369 178.075 175.800 -0.157 0.000 1.104 80 F CA 1.627 59.446 58.000 -0.302 0.000 1.232 80 F CB -0.582 38.054 39.000 -0.606 0.000 0.987 80 F HN 0.164 nan 8.300 nan 0.000 0.475 81 A N 0.168 123.090 122.820 0.169 0.000 1.877 81 A HA -0.227 4.088 4.320 -0.009 0.000 0.216 81 A C 2.203 179.818 177.584 0.053 0.000 1.186 81 A CA 1.901 54.008 52.037 0.117 0.000 0.620 81 A CB -0.779 18.261 19.000 0.067 0.000 0.822 81 A HN 0.380 nan 8.150 nan 0.000 0.443 82 R N -0.798 119.728 120.500 0.044 0.000 2.081 82 R HA -0.102 4.233 4.340 -0.009 0.000 0.235 82 R C 1.768 178.075 176.300 0.012 0.000 1.131 82 R CA 1.965 58.080 56.100 0.026 0.000 0.960 82 R CB -1.093 29.230 30.300 0.039 0.000 0.856 82 R HN 0.515 nan 8.270 nan 0.000 0.436 83 F N 0.492 120.364 119.950 -0.130 0.000 2.075 83 F HA -0.184 4.338 4.527 -0.008 0.000 0.297 83 F C 2.003 177.661 175.800 -0.237 0.000 1.113 83 F CA 2.011 59.901 58.000 -0.183 0.000 1.218 83 F CB -0.366 38.480 39.000 -0.257 0.000 0.984 83 F HN -0.041 nan 8.300 nan 0.000 0.472 84 V N -2.466 117.335 119.914 -0.189 0.000 2.515 84 V HA -0.194 3.921 4.120 -0.009 0.000 0.250 84 V C 1.961 177.930 176.094 -0.210 0.000 1.058 84 V CA 2.243 64.352 62.300 -0.318 0.000 1.064 84 V CB -1.581 29.999 31.823 -0.405 0.000 0.675 84 V HN 0.438 nan 8.190 nan 0.000 0.461 85 T N 1.295 115.772 114.554 -0.128 0.000 2.701 85 T HA -0.070 4.275 4.350 -0.009 0.000 0.263 85 T C 1.846 176.452 174.700 -0.156 0.000 1.040 85 T CA 2.019 64.063 62.100 -0.093 0.000 1.147 85 T CB -0.407 68.435 68.868 -0.043 0.000 0.865 85 T HN 0.444 nan 8.240 nan 0.000 0.426 86 L N 0.952 122.050 121.223 -0.208 0.000 2.046 86 L HA 0.006 4.341 4.340 -0.009 0.000 0.208 86 L C 1.736 178.421 176.870 -0.308 0.000 1.077 86 L CA 1.809 56.502 54.840 -0.246 0.000 0.747 86 L CB -0.398 41.488 42.059 -0.288 0.000 0.896 86 L HN -0.057 nan 8.230 nan 0.000 0.432 87 K N 0.101 120.233 120.400 -0.446 0.000 2.444 87 K HA 0.307 4.622 4.320 -0.009 0.000 0.193 87 K C 1.183 177.606 176.600 -0.296 0.000 1.024 87 K CA 0.654 56.664 56.287 -0.461 0.000 1.077 87 K CB -0.361 31.648 32.500 -0.819 0.000 0.833 87 K HN 0.459 nan 8.250 nan 0.000 0.517 88 G N 1.628 110.296 108.800 -0.219 0.000 2.160 88 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.251 88 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.251 88 G C 0.599 175.458 174.900 -0.068 0.000 1.008 88 G CA 0.235 45.265 45.100 -0.117 0.000 0.724 88 G HN 0.238 nan 8.290 nan 0.000 0.514 89 L N -0.282 120.894 121.223 -0.079 0.000 2.291 89 L HA 0.362 4.697 4.340 -0.009 0.000 0.214 89 L C 1.591 178.597 176.870 0.226 0.000 1.120 89 L CA 2.214 57.095 54.840 0.068 0.000 0.799 89 L CB -0.038 42.029 42.059 0.013 0.000 0.925 89 L HN 0.473 nan 8.230 nan 0.000 0.446 90 T N -1.497 113.152 114.554 0.157 0.000 2.802 90 T HA 0.301 4.646 4.350 -0.009 0.000 0.311 90 T C -0.458 174.284 174.700 0.070 0.000 1.405 90 T CA -0.533 61.660 62.100 0.155 0.000 1.016 90 T CB 1.011 70.048 68.868 0.282 0.000 1.352 90 T HN 0.187 nan 8.240 nan 0.000 0.498 91 N N 1.154 119.883 118.700 0.049 0.000 2.197 91 N HA 0.163 4.898 4.740 -0.009 0.000 0.228 91 N C -0.364 175.165 175.510 0.032 0.000 1.212 91 N CA -0.463 52.603 53.050 0.026 0.000 0.883 91 N CB 0.197 38.688 38.487 0.008 0.000 1.107 91 N HN 0.473 nan 8.380 nan 0.000 0.519 92 K N 1.140 121.570 120.400 0.049 0.000 2.382 92 K HA 0.034 4.348 4.320 -0.009 0.000 0.275 92 K C 1.047 177.676 176.600 0.048 0.000 1.009 92 K CA -0.135 56.179 56.287 0.044 0.000 0.970 92 K CB 1.805 34.335 32.500 0.050 0.000 0.934 92 K HN 0.093 nan 8.250 nan 0.000 0.479 93 K N 1.976 122.398 120.400 0.036 0.000 2.155 93 K HA -0.085 4.230 4.320 -0.009 0.000 0.203 93 K C -0.395 176.232 176.600 0.045 0.000 1.052 93 K CA 1.171 57.478 56.287 0.035 0.000 0.948 93 K CB 0.399 32.913 32.500 0.024 0.000 0.728 93 K HN 0.525 nan 8.250 nan 0.000 0.448 94 D N 1.231 121.659 120.400 0.047 0.000 2.440 94 D HA 0.237 4.872 4.640 -0.009 0.000 0.239 94 D C -0.754 175.585 176.300 0.064 0.000 1.084 94 D CA -0.310 53.723 54.000 0.054 0.000 0.843 94 D CB 1.598 42.426 40.800 0.047 0.000 1.097 94 D HN 0.120 nan 8.370 nan 0.000 0.531 95 I N 1.433 122.054 120.570 0.084 0.000 2.362 95 I HA 0.135 4.299 4.170 -0.009 0.000 0.289 95 I C 0.203 176.379 176.117 0.097 0.000 0.994 95 I CA -0.442 60.931 61.300 0.122 0.000 1.158 95 I CB 1.573 39.695 38.000 0.204 0.000 1.315 95 I HN 0.023 nan 8.210 nan 0.000 0.451 96 S N 5.890 121.637 115.700 0.077 0.000 2.457 96 S HA 0.605 5.070 4.470 -0.009 0.000 0.289 96 S C -0.239 174.407 174.600 0.075 0.000 1.163 96 S CA -0.690 57.542 58.200 0.053 0.000 1.078 96 S CB 1.498 64.716 63.200 0.030 0.000 0.987 96 S HN 0.481 nan 8.310 nan 0.000 0.482 97 V N 0.919 120.862 119.914 0.048 0.000 2.876 97 V HA 0.912 5.027 4.120 -0.009 0.000 0.312 97 V C -0.138 175.998 176.094 0.069 0.000 1.085 97 V CA -1.010 61.327 62.300 0.063 0.000 0.945 97 V CB 1.769 33.528 31.823 -0.106 0.000 1.017 97 V HN 0.813 nan 8.190 nan 0.000 0.428 98 S N 2.288 118.082 115.700 0.156 0.000 2.654 98 S HA 0.896 5.361 4.470 -0.009 0.000 0.283 98 S C 0.146 174.806 174.600 0.101 0.000 1.180 98 S CA 0.073 58.387 58.200 0.191 0.000 1.021 98 S CB 1.589 65.001 63.200 0.354 0.000 1.018 98 S HN 1.742 nan 8.310 nan 0.000 0.532 99 T N -1.589 112.995 114.554 0.049 0.000 2.773 99 T HA 0.419 4.763 4.350 -0.009 0.000 0.278 99 T C 0.761 175.514 174.700 0.089 0.000 1.011 99 T CA -0.884 61.154 62.100 -0.104 0.000 1.014 99 T CB 0.721 69.491 68.868 -0.164 0.000 1.293 99 T HN 0.537 nan 8.240 nan 0.000 0.554 100 Q N -0.013 119.793 119.800 0.010 0.000 2.297 100 Q HA -0.050 4.285 4.340 -0.009 0.000 0.208 100 Q C 1.342 177.337 176.000 -0.008 0.000 0.981 100 Q CA 1.328 57.151 55.803 0.034 0.000 0.876 100 Q CB -0.039 28.679 28.738 -0.034 0.000 0.921 100 Q HN 0.540 nan 8.270 nan 0.000 0.446 101 K N -0.655 119.727 120.400 -0.031 0.000 4.259 101 K HA 0.278 4.593 4.320 -0.009 0.000 0.182 101 K C 0.748 177.337 176.600 -0.019 0.000 1.151 101 K CA 0.149 56.414 56.287 -0.036 0.000 1.809 101 K CB -0.177 32.288 32.500 -0.058 0.000 2.506 101 K HN 0.039 nan 8.250 nan 0.000 0.516 102 G N 0.991 109.772 108.800 -0.030 0.000 2.531 102 G HA2 0.240 4.195 3.960 -0.009 0.000 0.313 102 G HA3 0.240 4.195 3.960 -0.009 0.000 0.313 102 G C -0.566 174.330 174.900 -0.007 0.000 1.238 102 G CA -0.504 44.584 45.100 -0.019 0.000 0.994 102 G HN 0.215 nan 8.290 nan 0.000 0.493 103 N N -0.609 118.091 118.700 -0.000 0.000 2.493 103 N HA 0.591 5.326 4.740 -0.009 0.000 0.275 103 N C -0.018 175.483 175.510 -0.015 0.000 1.186 103 N CA -0.027 53.029 53.050 0.008 0.000 0.978 103 N CB 1.359 39.858 38.487 0.019 0.000 1.184 103 N HN 0.359 nan 8.380 nan 0.000 0.487 104 M N 0.050 119.641 119.600 -0.015 0.000 2.667 104 M HA 0.509 4.984 4.480 -0.009 0.000 0.286 104 M C -1.186 175.105 176.300 -0.016 0.000 1.270 104 M CA -1.049 54.232 55.300 -0.032 0.000 0.826 104 M CB 2.411 34.981 32.600 -0.050 0.000 1.743 104 M HN -0.028 nan 8.290 nan 0.000 0.460 105 V N 2.563 122.473 119.914 -0.006 0.000 2.588 105 V HA 0.536 4.651 4.120 -0.009 0.000 0.304 105 V C -0.898 175.213 176.094 0.029 0.000 1.042 105 V CA -0.711 61.603 62.300 0.024 0.000 0.877 105 V CB 1.976 33.833 31.823 0.056 0.000 0.996 105 V HN 0.635 nan 8.190 nan 0.000 0.425 106 L N 3.643 124.883 121.223 0.028 0.000 2.280 106 L HA 0.626 4.960 4.340 -0.009 0.000 0.287 106 L C -0.028 176.875 176.870 0.055 0.000 1.023 106 L CA -0.234 54.623 54.840 0.029 0.000 0.819 106 L CB 1.591 43.656 42.059 0.009 0.000 1.212 106 L HN 0.538 nan 8.230 nan 0.000 0.420 107 T N 2.510 117.098 114.554 0.058 0.000 2.770 107 T HA 0.354 4.698 4.350 -0.009 0.000 0.283 107 T C 0.066 174.791 174.700 0.041 0.000 0.988 107 T CA -0.392 61.739 62.100 0.053 0.000 0.957 107 T CB 1.830 70.731 68.868 0.055 0.000 0.930 107 T HN 0.207 nan 8.240 nan 0.000 0.443 108 V N 5.622 125.558 119.914 0.037 0.000 2.372 108 V HA 0.223 4.338 4.120 -0.009 0.000 0.261 108 V C 0.638 176.744 176.094 0.020 0.000 1.055 108 V CA -0.534 61.782 62.300 0.027 0.000 0.930 108 V CB 0.028 31.866 31.823 0.026 0.000 1.031 108 V HN 0.721 nan 8.190 nan 0.000 0.479 109 K N 2.905 123.315 120.400 0.017 0.000 2.126 109 K HA 0.238 4.552 4.320 -0.009 0.000 0.257 109 K C 0.435 177.040 176.600 0.008 0.000 1.007 109 K CA -0.709 55.585 56.287 0.011 0.000 0.928 109 K CB 0.812 33.318 32.500 0.010 0.000 1.013 109 K HN 0.467 nan 8.250 nan 0.000 0.473 110 D N 1.457 121.860 120.400 0.005 0.000 2.263 110 D HA -0.146 4.488 4.640 -0.009 0.000 0.208 110 D C 0.984 177.286 176.300 0.004 0.000 0.971 110 D CA 1.247 55.250 54.000 0.004 0.000 0.867 110 D CB -0.054 40.747 40.800 0.002 0.000 0.929 110 D HN 0.576 nan 8.370 nan 0.000 0.492 111 D N -0.882 119.521 120.400 0.005 0.000 2.340 111 D HA -0.056 4.579 4.640 -0.009 0.000 0.220 111 D C 0.390 176.695 176.300 0.008 0.000 1.039 111 D CA 0.020 54.024 54.000 0.007 0.000 0.866 111 D CB -0.009 40.795 40.800 0.007 0.000 0.913 111 D HN -0.131 nan 8.370 nan 0.000 0.523 112 N N -0.692 118.013 118.700 0.008 0.000 2.967 112 N HA -0.176 4.559 4.740 -0.009 0.000 0.212 112 N C -0.302 175.215 175.510 0.011 0.000 0.884 112 N CA 0.739 53.794 53.050 0.009 0.000 1.030 112 N CB -1.052 37.440 38.487 0.008 0.000 1.018 112 N HN 0.456 nan 8.380 nan 0.000 0.596 113 Q N 0.360 120.168 119.800 0.014 0.000 2.492 113 Q HA 0.262 4.597 4.340 -0.009 0.000 0.238 113 Q C 0.370 176.382 176.000 0.020 0.000 1.045 113 Q CA 0.209 56.023 55.803 0.017 0.000 0.934 113 Q CB 0.890 29.640 28.738 0.019 0.000 1.276 113 Q HN 0.214 nan 8.270 nan 0.000 0.521 114 I N 1.463 122.048 120.570 0.025 0.000 2.433 114 I HA 0.336 4.501 4.170 -0.009 0.000 0.292 114 I C 0.018 176.159 176.117 0.040 0.000 1.001 114 I CA -0.426 60.891 61.300 0.029 0.000 1.119 114 I CB 1.418 39.432 38.000 0.024 0.000 1.289 114 I HN 0.535 nan 8.210 nan 0.000 0.438 115 R N 5.662 126.192 120.500 0.050 0.000 2.255 115 R HA 0.654 4.989 4.340 -0.009 0.000 0.326 115 R C -1.659 174.704 176.300 0.105 0.000 0.986 115 R CA -0.374 55.774 56.100 0.080 0.000 0.847 115 R CB 1.352 31.693 30.300 0.068 0.000 1.111 115 R HN 0.451 nan 8.270 nan 0.000 0.452 116 V N 4.808 124.790 119.914 0.113 0.000 2.417 116 V HA 0.166 4.280 4.120 -0.009 0.000 0.291 116 V C -0.022 176.131 176.094 0.100 0.000 1.024 116 V CA -1.043 61.304 62.300 0.079 0.000 0.861 116 V CB 1.449 33.281 31.823 0.015 0.000 0.985 116 V HN 0.716 nan 8.190 nan 0.000 0.436 117 N N 5.618 124.354 118.700 0.061 0.000 2.415 117 N HA 0.152 4.887 4.740 -0.009 0.000 0.250 117 N C 0.638 176.064 175.510 -0.139 0.000 1.127 117 N CA -0.230 52.734 53.050 -0.143 0.000 0.945 117 N CB 1.038 39.481 38.487 -0.073 0.000 1.196 117 N HN 0.559 nan 8.380 nan 0.000 0.499 118 M N 2.039 121.531 119.600 -0.179 0.000 2.618 118 M HA 0.164 4.639 4.480 -0.009 0.000 0.240 118 M C 1.069 177.279 176.300 -0.151 0.000 1.123 118 M CA 0.200 55.415 55.300 -0.141 0.000 1.060 118 M CB -1.381 31.130 32.600 -0.148 0.000 1.535 118 M HN 0.678 nan 8.290 nan 0.000 0.507 119 G N 1.441 110.141 108.800 -0.167 0.000 2.796 119 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.571 119 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.571 119 G C -0.588 174.229 174.900 -0.138 0.000 1.370 119 G CA -0.635 44.388 45.100 -0.128 0.000 0.856 119 G HN 0.466 nan 8.290 nan 0.000 0.538 120 E N 0.696 120.853 120.200 -0.072 0.000 2.289 120 E HA 0.474 4.819 4.350 -0.009 0.000 0.278 120 E C -1.920 174.575 176.600 -0.176 0.000 1.032 120 E CA -1.634 54.753 56.400 -0.023 0.000 0.854 120 E CB 0.634 30.398 29.700 0.106 0.000 1.046 120 E HN 0.265 nan 8.360 nan 0.000 0.409 121 P HA 0.007 nan 4.420 nan 0.000 0.267 121 P C -0.831 176.138 177.300 -0.551 0.000 1.200 121 P CA 0.096 62.836 63.100 -0.599 0.000 0.772 121 P CB 0.410 31.516 31.700 -0.990 0.000 0.855 122 I N 2.341 122.548 120.570 -0.605 0.000 2.339 122 I HA 0.168 4.332 4.170 -0.009 0.000 0.290 122 I C 0.223 176.032 176.117 -0.513 0.000 0.994 122 I CA -0.318 60.740 61.300 -0.403 0.000 1.191 122 I CB 1.029 38.911 38.000 -0.196 0.000 1.343 122 I HN 0.610 nan 8.210 nan 0.000 0.458 123 W N 2.351 123.642 121.300 -0.016 0.000 2.915 123 W HA 0.165 4.820 4.660 -0.009 0.000 0.276 123 W C 0.897 177.437 176.519 0.037 0.000 1.215 123 W CA -0.234 57.115 57.345 0.007 0.000 1.514 123 W CB 0.390 29.725 29.460 -0.208 0.000 1.017 123 W HN 0.386 nan 8.180 nan 0.000 0.598 124 E N 2.182 122.479 120.200 0.162 0.000 2.328 124 E HA 0.007 4.352 4.350 -0.009 0.000 0.265 124 E C -1.594 175.114 176.600 0.180 0.000 1.057 124 E CA -1.064 55.421 56.400 0.141 0.000 0.916 124 E CB 0.998 30.740 29.700 0.070 0.000 0.993 124 E HN -0.145 nan 8.360 nan 0.000 0.446 125 P HA -0.285 nan 4.420 nan 0.000 0.216 125 P C 0.705 178.071 177.300 0.110 0.000 1.157 125 P CA 2.151 65.382 63.100 0.219 0.000 0.880 125 P CB 0.117 31.919 31.700 0.170 0.000 0.791 126 A N -0.610 122.248 122.820 0.062 0.000 2.024 126 A HA -0.212 4.102 4.320 -0.009 0.000 0.220 126 A C 1.981 179.585 177.584 0.034 0.000 1.164 126 A CA 1.627 53.680 52.037 0.026 0.000 0.643 126 A CB -0.946 18.063 19.000 0.015 0.000 0.806 126 A HN 0.212 nan 8.150 nan 0.000 0.451 127 K N -0.732 119.695 120.400 0.045 0.000 2.400 127 K HA 0.238 4.553 4.320 -0.009 0.000 0.194 127 K C 1.437 178.054 176.600 0.028 0.000 1.033 127 K CA 0.259 56.562 56.287 0.026 0.000 1.021 127 K CB -0.070 32.438 32.500 0.015 0.000 0.808 127 K HN 0.514 nan 8.250 nan 0.000 0.505 128 I N 2.096 122.705 120.570 0.065 0.000 2.142 128 I HA -0.118 4.046 4.170 -0.009 0.000 0.240 128 I C -1.434 174.730 176.117 0.079 0.000 1.078 128 I CA 0.566 61.911 61.300 0.077 0.000 1.343 128 I CB -0.886 37.201 38.000 0.145 0.000 1.046 128 I HN 0.054 nan 8.210 nan 0.000 0.405 129 P HA 0.220 nan 4.420 nan 0.000 0.286 129 P C -1.086 176.329 177.300 0.192 0.000 1.261 129 P CA 0.089 63.257 63.100 0.113 0.000 0.821 129 P CB 1.490 33.229 31.700 0.064 0.000 1.013 130 F N 0.315 120.179 119.950 -0.142 0.000 2.622 130 F HA 0.304 4.825 4.527 -0.009 0.000 0.318 130 F C -1.110 174.495 175.800 -0.323 0.000 1.135 130 F CA -0.315 57.436 58.000 -0.414 0.000 1.015 130 F CB 1.421 40.088 39.000 -0.555 0.000 1.275 130 F HN 0.077 nan 8.300 nan 0.000 0.457 131 T N 5.287 119.297 114.554 -0.908 0.000 2.729 131 T HA 0.751 5.096 4.350 -0.009 0.000 0.296 131 T C -0.395 173.708 174.700 -0.994 0.000 0.928 131 T CA 0.148 61.825 62.100 -0.704 0.000 1.045 131 T CB 0.290 68.899 68.868 -0.431 0.000 0.902 131 T HN 0.877 nan 8.240 nan 0.000 0.500 132 A N 3.174 125.638 122.820 -0.593 0.000 2.566 132 A HA 0.471 4.785 4.320 -0.009 0.000 0.297 132 A C 0.967 178.474 177.584 -0.128 0.000 1.059 132 A CA -0.846 50.956 52.037 -0.392 0.000 0.691 132 A CB 0.952 19.732 19.000 -0.367 0.000 1.282 132 A HN 0.722 nan 8.150 nan 0.000 0.401 133 N N 0.115 118.784 118.700 -0.052 0.000 2.104 133 N HA -0.105 4.629 4.740 -0.009 0.000 0.190 133 N C -0.042 175.500 175.510 0.053 0.000 1.024 133 N CA 1.094 54.144 53.050 -0.001 0.000 0.853 133 N CB -0.081 38.410 38.487 0.007 0.000 1.008 133 N HN 0.517 nan 8.380 nan 0.000 0.424 134 K N -0.196 120.271 120.400 0.112 0.000 2.532 134 K HA 0.134 4.449 4.320 -0.009 0.000 0.265 134 K C -1.285 175.497 176.600 0.304 0.000 0.948 134 K CA -0.766 55.622 56.287 0.169 0.000 0.842 134 K CB 0.914 33.482 32.500 0.113 0.000 1.392 134 K HN -0.041 nan 8.250 nan 0.000 0.436 135 F N 2.608 122.671 119.950 0.189 0.000 2.608 135 F HA 0.063 4.585 4.527 -0.009 0.000 0.380 135 F C 0.050 175.926 175.800 0.126 0.000 1.083 135 F CA 0.836 58.987 58.000 0.252 0.000 1.266 135 F CB 0.497 39.607 39.000 0.183 0.000 1.076 135 F HN 0.269 nan 8.300 nan 0.000 0.574 136 E N 4.697 124.441 120.200 -0.761 0.000 2.429 136 E HA 0.181 4.526 4.350 -0.009 0.000 0.276 136 E C -0.062 175.805 176.600 -1.221 0.000 0.953 136 E CA -0.761 55.027 56.400 -1.019 0.000 0.787 136 E CB 1.997 31.222 29.700 -0.792 0.000 1.307 136 E HN 0.609 nan 8.360 nan 0.000 0.458 137 K N 0.317 120.225 120.400 -0.820 0.000 2.418 137 K HA 0.081 4.396 4.320 -0.009 0.000 0.195 137 K C -0.290 176.081 176.600 -0.383 0.000 1.035 137 K CA 0.636 56.620 56.287 -0.504 0.000 1.003 137 K CB 0.086 32.391 32.500 -0.324 0.000 0.793 137 K HN 0.290 nan 8.250 nan 0.000 0.494 138 N N -0.490 117.898 118.700 -0.519 0.000 2.324 138 N HA 0.276 5.011 4.740 -0.009 0.000 0.285 138 N C -1.664 173.583 175.510 -0.439 0.000 1.076 138 N CA -0.674 52.175 53.050 -0.335 0.000 0.864 138 N CB 1.191 39.576 38.487 -0.170 0.000 1.632 138 N HN -0.099 nan 8.380 nan 0.000 0.478 139 Y N 0.388 120.705 120.300 0.028 0.000 2.485 139 Y HA 0.572 5.116 4.550 -0.009 0.000 0.345 139 Y C -0.144 175.793 175.900 0.061 0.000 0.998 139 Y CA -0.955 57.195 58.100 0.084 0.000 1.059 139 Y CB 1.476 40.075 38.460 0.231 0.000 1.234 139 Y HN 0.303 nan 8.280 nan 0.000 0.461 140 I N 4.409 125.111 120.570 0.220 0.000 2.325 140 I HA 0.274 4.438 4.170 -0.009 0.000 0.291 140 I C -0.881 175.305 176.117 0.114 0.000 1.019 140 I CA -0.253 61.123 61.300 0.127 0.000 1.302 140 I CB 0.472 38.526 38.000 0.090 0.000 1.401 140 I HN 0.320 nan 8.210 nan 0.000 0.485 141 L N 7.084 128.345 121.223 0.063 0.000 2.316 141 L HA 0.505 4.840 4.340 -0.009 0.000 0.280 141 L C 0.102 177.034 176.870 0.103 0.000 1.006 141 L CA -0.602 54.220 54.840 -0.030 0.000 0.836 141 L CB 1.422 43.336 42.059 -0.242 0.000 1.221 141 L HN 0.606 nan 8.230 nan 0.000 0.418 142 R N 2.330 122.967 120.500 0.228 0.000 2.340 142 R HA 0.429 4.764 4.340 -0.009 0.000 0.300 142 R C -0.151 176.311 176.300 0.270 0.000 1.069 142 R CA -0.035 56.188 56.100 0.206 0.000 0.984 142 R CB 1.152 31.544 30.300 0.154 0.000 1.003 142 R HN 0.758 nan 8.270 nan 0.000 0.459 143 T N -0.412 114.243 114.554 0.167 0.000 2.910 143 T HA 0.200 4.545 4.350 -0.009 0.000 0.287 143 T C 0.515 175.258 174.700 0.073 0.000 1.050 143 T CA -0.915 61.264 62.100 0.131 0.000 1.011 143 T CB 1.518 70.463 68.868 0.128 0.000 1.195 143 T HN 0.482 nan 8.240 nan 0.000 0.540 144 D N 0.224 120.653 120.400 0.047 0.000 2.221 144 D HA -0.042 4.593 4.640 -0.009 0.000 0.204 144 D C 1.675 177.992 176.300 0.028 0.000 0.982 144 D CA 1.561 55.578 54.000 0.028 0.000 0.857 144 D CB -0.112 40.697 40.800 0.015 0.000 0.934 144 D HN 0.743 nan 8.370 nan 0.000 0.475 145 I N -3.461 117.129 120.570 0.033 0.000 4.181 145 I HA 0.266 4.431 4.170 -0.009 0.000 0.331 145 I C 0.213 176.351 176.117 0.034 0.000 1.312 145 I CA -0.290 61.026 61.300 0.027 0.000 1.146 145 I CB 0.610 38.620 38.000 0.018 0.000 1.074 145 I HN -0.251 nan 8.210 nan 0.000 0.402 146 Q N 0.986 120.815 119.800 0.048 0.000 2.574 146 Q HA 0.289 4.623 4.340 -0.009 0.000 0.265 146 Q C -1.504 174.536 176.000 0.067 0.000 0.975 146 Q CA -0.424 55.410 55.803 0.052 0.000 0.923 146 Q CB 2.054 30.824 28.738 0.053 0.000 1.518 146 Q HN 0.219 nan 8.270 nan 0.000 0.401 147 T N 2.520 117.111 114.554 0.062 0.000 2.767 147 T HA 0.545 4.890 4.350 -0.009 0.000 0.288 147 T C -0.157 174.581 174.700 0.062 0.000 0.963 147 T CA -0.376 61.765 62.100 0.069 0.000 1.019 147 T CB 0.824 69.729 68.868 0.061 0.000 0.923 147 T HN 0.442 nan 8.240 nan 0.000 0.468 148 V N 1.893 121.845 119.914 0.064 0.000 3.019 148 V HA 0.831 4.946 4.120 -0.009 0.000 0.317 148 V C -0.911 175.211 176.094 0.046 0.000 1.094 148 V CA -1.224 61.108 62.300 0.054 0.000 1.000 148 V CB 1.735 33.591 31.823 0.056 0.000 1.060 148 V HN 0.571 nan 8.190 nan 0.000 0.443 149 L N 3.389 124.635 121.223 0.037 0.000 2.317 149 L HA 0.901 5.236 4.340 -0.009 0.000 0.281 149 L C -0.067 176.819 176.870 0.027 0.000 1.024 149 L CA 0.143 55.005 54.840 0.037 0.000 0.810 149 L CB 1.071 43.142 42.059 0.020 0.000 1.240 149 L HN 1.279 nan 8.230 nan 0.000 0.427 150 C N 1.164 120.499 119.300 0.058 0.000 2.994 150 C HA 0.941 5.396 4.460 -0.009 0.000 0.305 150 C C 0.302 175.359 174.990 0.112 0.000 1.251 150 C CA -0.653 58.393 59.018 0.047 0.000 1.478 150 C CB 0.986 28.734 27.740 0.013 0.000 1.922 150 C HN 1.000 nan 8.230 nan 0.000 0.472 151 G N 0.638 109.496 108.800 0.098 0.000 2.420 151 G HA2 0.709 4.664 3.960 -0.009 0.000 0.284 151 G HA3 0.709 4.664 3.960 -0.009 0.000 0.284 151 G C -0.329 174.700 174.900 0.214 0.000 1.177 151 G CA 0.092 45.307 45.100 0.191 0.000 0.841 151 G HN 1.806 nan 8.290 nan 0.000 0.527 152 A N 0.513 123.534 122.820 0.334 0.000 2.355 152 A HA 0.824 5.138 4.320 -0.009 0.000 0.317 152 A C -0.903 176.796 177.584 0.192 0.000 1.094 152 A CA -0.758 51.337 52.037 0.097 0.000 0.764 152 A CB 2.161 20.870 19.000 -0.486 0.000 1.230 152 A HN 1.704 nan 8.150 nan 0.000 0.448 153 V N 1.175 121.093 119.914 0.008 0.000 3.167 153 V HA 0.745 4.860 4.120 -0.009 0.000 0.293 153 V C -0.781 175.216 176.094 -0.161 0.000 1.379 153 V CA 0.015 62.169 62.300 -0.242 0.000 1.019 153 V CB 2.444 33.895 31.823 -0.621 0.000 1.115 153 V HN 1.430 nan 8.190 nan 0.000 0.442 154 S N 5.726 121.276 115.700 -0.250 0.000 2.482 154 S HA 0.621 5.086 4.470 -0.009 0.000 0.303 154 S C -0.037 174.432 174.600 -0.217 0.000 1.091 154 S CA -0.717 57.404 58.200 -0.132 0.000 1.057 154 S CB 1.468 64.609 63.200 -0.099 0.000 1.031 154 S HN 0.684 nan 8.310 nan 0.000 0.485 155 M N 3.895 123.429 119.600 -0.110 0.000 2.560 155 M HA 0.290 4.765 4.480 -0.009 0.000 0.297 155 M C 1.415 177.651 176.300 -0.106 0.000 1.201 155 M CA 0.558 55.762 55.300 -0.160 0.000 0.973 155 M CB -0.452 32.047 32.600 -0.168 0.000 1.401 155 M HN 1.113 nan 8.290 nan 0.000 0.497 156 G N 1.633 110.375 108.800 -0.096 0.000 2.232 156 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.226 156 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.226 156 G C -0.009 174.841 174.900 -0.084 0.000 0.996 156 G CA 0.226 45.273 45.100 -0.089 0.000 0.626 156 G HN 0.548 nan 8.290 nan 0.000 0.509 157 N N 0.332 118.995 118.700 -0.061 0.000 2.321 157 N HA 0.736 5.471 4.740 -0.009 0.000 0.290 157 N C -3.548 171.864 175.510 -0.163 0.000 1.212 157 N CA -2.242 50.739 53.050 -0.114 0.000 0.767 157 N CB 2.222 40.626 38.487 -0.138 0.000 1.494 157 N HN 0.143 nan 8.380 nan 0.000 0.479 158 P HA 0.357 nan 4.420 nan 0.000 0.288 158 P C -1.048 175.865 177.300 -0.646 0.000 1.267 158 P CA 0.074 63.018 63.100 -0.260 0.000 0.815 158 P CB 0.840 32.475 31.700 -0.108 0.000 0.989 159 H N 0.056 118.993 119.070 -0.222 0.000 2.806 159 H HA 0.347 4.897 4.556 -0.009 0.000 0.367 159 H C -0.710 174.435 175.328 -0.304 0.000 1.136 159 H CA -0.489 55.399 56.048 -0.266 0.000 1.178 159 H CB 2.160 31.807 29.762 -0.192 0.000 1.718 159 H HN 0.483 nan 8.280 nan 0.000 0.540 160 C N 3.739 122.874 119.300 -0.275 0.000 2.340 160 C HA 0.597 5.052 4.460 -0.009 0.000 0.323 160 C C -0.619 174.261 174.990 -0.184 0.000 1.260 160 C CA -0.292 58.591 59.018 -0.225 0.000 1.464 160 C CB -0.465 27.046 27.740 -0.382 0.000 2.156 160 C HN 0.551 nan 8.230 nan 0.000 0.476 161 V N 7.303 127.153 119.914 -0.106 0.000 2.350 161 V HA 0.426 4.540 4.120 -0.009 0.000 0.285 161 V C -0.063 175.959 176.094 -0.120 0.000 1.014 161 V CA -0.346 61.885 62.300 -0.116 0.000 0.831 161 V CB 1.330 33.134 31.823 -0.031 0.000 1.000 161 V HN 0.760 nan 8.190 nan 0.000 0.433 162 V N 4.939 124.717 119.914 -0.227 0.000 2.427 162 V HA 0.377 4.492 4.120 -0.009 0.000 0.286 162 V C 0.135 176.199 176.094 -0.050 0.000 1.034 162 V CA -0.490 61.717 62.300 -0.156 0.000 0.893 162 V CB 1.617 33.273 31.823 -0.278 0.000 0.982 162 V HN 0.924 nan 8.190 nan 0.000 0.452 163 Q N 3.137 122.940 119.800 0.005 0.000 2.261 163 Q HA 0.622 4.956 4.340 -0.009 0.000 0.252 163 Q C -0.769 175.272 176.000 0.068 0.000 0.915 163 Q CA -0.412 55.413 55.803 0.036 0.000 0.915 163 Q CB 1.778 30.532 28.738 0.026 0.000 1.204 163 Q HN 0.790 nan 8.270 nan 0.000 0.421 164 V N 0.579 120.543 119.914 0.083 0.000 2.914 164 V HA 0.377 4.492 4.120 -0.009 0.000 0.314 164 V C -0.191 175.935 176.094 0.054 0.000 1.084 164 V CA -0.724 61.630 62.300 0.091 0.000 0.963 164 V CB 2.046 33.954 31.823 0.141 0.000 1.025 164 V HN 0.793 nan 8.190 nan 0.000 0.432 165 D N 0.811 121.235 120.400 0.041 0.000 2.162 165 D HA 0.079 4.714 4.640 -0.009 0.000 0.203 165 D C 0.195 176.504 176.300 0.016 0.000 0.967 165 D CA 1.832 55.846 54.000 0.024 0.000 0.840 165 D CB 0.328 41.139 40.800 0.019 0.000 0.972 165 D HN 0.838 nan 8.370 nan 0.000 0.482 166 D N -0.370 120.041 120.400 0.019 0.000 2.616 166 D HA 0.039 4.674 4.640 -0.009 0.000 0.238 166 D C 0.634 176.941 176.300 0.011 0.000 1.354 166 D CA -0.572 53.433 54.000 0.009 0.000 0.970 166 D CB 1.381 42.183 40.800 0.003 0.000 1.369 166 D HN -0.231 nan 8.370 nan 0.000 0.585 167 I N 3.630 124.208 120.570 0.013 0.000 2.361 167 I HA -0.191 3.974 4.170 -0.009 0.000 0.251 167 I C 1.987 178.102 176.117 -0.003 0.000 1.133 167 I CA 1.766 63.077 61.300 0.019 0.000 1.413 167 I CB 0.025 38.041 38.000 0.027 0.000 1.073 167 I HN 0.502 nan 8.210 nan 0.000 0.424 168 Q N -0.901 118.895 119.800 -0.007 0.000 2.230 168 Q HA -0.113 4.222 4.340 -0.009 0.000 0.202 168 Q C 1.721 177.705 176.000 -0.027 0.000 0.963 168 Q CA 1.825 57.619 55.803 -0.015 0.000 0.866 168 Q CB -0.126 28.607 28.738 -0.008 0.000 0.931 168 Q HN 0.672 nan 8.270 nan 0.000 0.452 169 T N -2.999 111.540 114.554 -0.025 0.000 3.069 169 T HA 0.437 4.782 4.350 -0.009 0.000 0.252 169 T C 0.664 175.337 174.700 -0.045 0.000 1.053 169 T CA 0.015 62.097 62.100 -0.030 0.000 0.964 169 T CB 0.297 69.155 68.868 -0.017 0.000 1.005 169 T HN 0.155 nan 8.240 nan 0.000 0.532 170 A N 2.277 125.064 122.820 -0.055 0.000 2.531 170 A HA 0.291 4.606 4.320 -0.009 0.000 0.236 170 A C 0.735 178.210 177.584 -0.182 0.000 1.062 170 A CA -0.318 51.665 52.037 -0.089 0.000 0.760 170 A CB -0.263 18.686 19.000 -0.084 0.000 0.995 170 A HN 0.360 nan 8.150 nan 0.000 0.501 171 N N 2.730 121.320 118.700 -0.183 0.000 3.245 171 N HA 0.157 4.891 4.740 -0.009 0.000 0.296 171 N C 0.866 176.154 175.510 -0.372 0.000 1.254 171 N CA -0.052 52.881 53.050 -0.194 0.000 1.190 171 N CB -0.180 38.250 38.487 -0.095 0.000 1.460 171 N HN 0.311 nan 8.380 nan 0.000 0.538 172 V N 1.095 120.686 119.914 -0.538 0.000 2.427 172 V HA -0.192 3.922 4.120 -0.009 0.000 0.248 172 V C 1.702 177.604 176.094 -0.319 0.000 1.051 172 V CA 1.505 63.370 62.300 -0.725 0.000 1.048 172 V CB -0.344 31.148 31.823 -0.553 0.000 0.666 172 V HN 0.428 nan 8.190 nan 0.000 0.456 173 E N -0.032 120.056 120.200 -0.188 0.000 2.110 173 E HA -0.202 4.143 4.350 -0.009 0.000 0.193 173 E C 2.289 178.816 176.600 -0.122 0.000 0.988 173 E CA 1.307 57.649 56.400 -0.096 0.000 0.804 173 E CB -0.148 29.517 29.700 -0.057 0.000 0.745 173 E HN 0.668 nan 8.360 nan 0.000 0.458 174 Q N -0.646 119.078 119.800 -0.127 0.000 2.304 174 Q HA 0.155 4.490 4.340 -0.009 0.000 0.204 174 Q C 2.206 178.142 176.000 -0.107 0.000 0.936 174 Q CA 0.311 56.054 55.803 -0.101 0.000 0.878 174 Q CB 0.185 28.888 28.738 -0.059 0.000 0.983 174 Q HN 0.245 nan 8.270 nan 0.000 0.516 175 L N 0.248 121.421 121.223 -0.084 0.000 2.156 175 L HA -0.052 4.283 4.340 -0.009 0.000 0.208 175 L C 2.300 179.196 176.870 0.043 0.000 1.095 175 L CA 0.975 55.836 54.840 0.034 0.000 0.770 175 L CB -0.686 41.479 42.059 0.177 0.000 0.914 175 L HN 0.314 nan 8.230 nan 0.000 0.439 176 G N 1.104 109.840 108.800 -0.107 0.000 2.480 176 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.216 176 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.216 176 G C -0.717 173.746 174.900 -0.728 0.000 1.200 176 G CA 0.814 45.718 45.100 -0.327 0.000 0.782 176 G HN 0.302 nan 8.290 nan 0.000 0.554 177 P HA -0.032 nan 4.420 nan 0.000 0.216 177 P C 2.028 179.230 177.300 -0.162 0.000 1.150 177 P CA 0.766 63.565 63.100 -0.501 0.000 0.837 177 P CB -0.145 31.376 31.700 -0.299 0.000 0.786 178 L N -1.786 119.377 121.223 -0.101 0.000 2.141 178 L HA -0.110 4.225 4.340 -0.009 0.000 0.209 178 L C 2.451 179.375 176.870 0.090 0.000 1.094 178 L CA 1.136 55.982 54.840 0.010 0.000 0.763 178 L CB -0.798 41.283 42.059 0.036 0.000 0.908 178 L HN -0.049 nan 8.230 nan 0.000 0.437 179 L N -0.810 120.455 121.223 0.069 0.000 2.162 179 L HA -0.102 4.232 4.340 -0.009 0.000 0.205 179 L C 2.688 179.598 176.870 0.068 0.000 1.086 179 L CA 0.607 55.509 54.840 0.104 0.000 0.778 179 L CB -0.499 41.572 42.059 0.020 0.000 0.928 179 L HN 0.271 nan 8.230 nan 0.000 0.446 180 E N 0.456 120.675 120.200 0.031 0.000 2.130 180 E HA -0.205 4.140 4.350 -0.009 0.000 0.196 180 E C 1.082 177.722 176.600 0.066 0.000 0.998 180 E CA 1.284 57.716 56.400 0.054 0.000 0.806 180 E CB 0.167 29.983 29.700 0.195 0.000 0.738 180 E HN 0.293 nan 8.360 nan 0.000 0.459 181 S N 0.119 115.876 115.700 0.094 0.000 2.624 181 S HA 0.073 4.538 4.470 -0.009 0.000 0.246 181 S C -0.135 174.543 174.600 0.131 0.000 1.072 181 S CA -0.505 57.755 58.200 0.100 0.000 1.045 181 S CB 0.131 63.369 63.200 0.065 0.000 0.851 181 S HN 0.289 nan 8.310 nan 0.000 0.480 182 H N 2.495 121.642 119.070 0.127 0.000 2.897 182 H HA 0.003 4.553 4.556 -0.010 0.000 0.347 182 H C 1.287 176.722 175.328 0.179 0.000 1.068 182 H CA 0.870 57.020 56.048 0.169 0.000 1.426 182 H CB 0.959 30.876 29.762 0.260 0.000 1.410 182 H HN 0.411 nan 8.280 nan 0.000 0.597 183 E N 3.987 124.087 120.200 -0.167 0.000 2.209 183 E HA -0.201 4.143 4.350 -0.009 0.000 0.196 183 E C 1.536 178.208 176.600 0.120 0.000 0.993 183 E CA 1.419 57.804 56.400 -0.026 0.000 0.819 183 E CB -0.105 29.516 29.700 -0.130 0.000 0.745 183 E HN 0.588 nan 8.360 nan 0.000 0.477 184 R N -0.636 120.076 120.500 0.353 0.000 2.307 184 R HA 0.112 4.446 4.340 -0.009 0.000 0.199 184 R C -0.243 176.011 176.300 -0.076 0.000 1.000 184 R CA 0.255 56.388 56.100 0.055 0.000 1.023 184 R CB -0.020 30.255 30.300 -0.042 0.000 0.908 184 R HN 0.160 nan 8.270 nan 0.000 0.473 185 F N 0.963 121.059 119.950 0.244 0.000 2.307 185 F HA 0.297 4.819 4.527 -0.008 0.000 0.369 185 F C -1.609 174.248 175.800 0.095 0.000 1.076 185 F CA -2.771 55.343 58.000 0.190 0.000 1.149 185 F CB 1.688 40.781 39.000 0.155 0.000 1.410 185 F HN -0.176 nan 8.300 nan 0.000 0.481 186 P HA -0.114 nan 4.420 nan 0.000 0.226 186 P C 0.367 177.725 177.300 0.096 0.000 1.153 186 P CA 1.243 64.403 63.100 0.100 0.000 0.777 186 P CB 0.293 32.020 31.700 0.044 0.000 0.794 187 E N -0.756 119.515 120.200 0.119 0.000 2.569 187 E HA 0.188 4.533 4.350 -0.009 0.000 0.205 187 E C -0.157 176.482 176.600 0.065 0.000 1.006 187 E CA -0.357 56.087 56.400 0.073 0.000 0.985 187 E CB 0.194 29.922 29.700 0.047 0.000 1.060 187 E HN 0.085 nan 8.360 nan 0.000 0.460 188 R N -1.282 119.283 120.500 0.108 0.000 3.876 188 R HA -0.157 4.178 4.340 -0.009 0.000 0.488 188 R C -0.919 175.347 176.300 -0.056 0.000 0.241 188 R CA 0.629 56.765 56.100 0.059 0.000 1.529 188 R CB -0.856 29.461 30.300 0.027 0.000 1.077 188 R HN 0.111 nan 8.270 nan 0.000 0.529 189 V N 0.572 120.370 119.914 -0.193 0.000 3.077 189 V HA 0.351 4.466 4.120 -0.009 0.000 0.299 189 V C -1.300 174.597 176.094 -0.328 0.000 1.276 189 V CA -0.902 61.127 62.300 -0.452 0.000 0.993 189 V CB 2.372 33.513 31.823 -1.137 0.000 1.076 189 V HN 0.701 nan 8.190 nan 0.000 0.434 190 N N 4.037 122.498 118.700 -0.397 0.000 2.411 190 N HA 0.483 5.218 4.740 -0.009 0.000 0.259 190 N C -0.180 175.218 175.510 -0.186 0.000 1.103 190 N CA 0.164 53.069 53.050 -0.241 0.000 0.954 190 N CB 1.810 40.120 38.487 -0.295 0.000 1.085 190 N HN 0.880 nan 8.380 nan 0.000 0.485 191 A N 2.000 124.786 122.820 -0.057 0.000 2.260 191 A HA 0.578 4.893 4.320 -0.009 0.000 0.312 191 A C 0.685 178.193 177.584 -0.127 0.000 1.321 191 A CA -0.616 51.338 52.037 -0.138 0.000 0.928 191 A CB 0.206 19.180 19.000 -0.044 0.000 1.158 191 A HN 0.597 nan 8.150 nan 0.000 0.542 192 G N 0.901 109.546 108.800 -0.258 0.000 2.389 192 G HA2 0.609 4.564 3.960 -0.009 0.000 0.328 192 G HA3 0.609 4.564 3.960 -0.009 0.000 0.328 192 G C -0.980 173.658 174.900 -0.437 0.000 1.133 192 G CA -0.428 44.582 45.100 -0.150 0.000 0.891 192 G HN 0.459 nan 8.290 nan 0.000 0.485 193 F N 1.158 121.130 119.950 0.037 0.000 2.445 193 F HA 0.470 4.998 4.527 0.002 0.000 0.348 193 F C 0.276 176.091 175.800 0.025 0.000 1.125 193 F CA -0.723 57.295 58.000 0.029 0.000 0.983 193 F CB 2.328 41.345 39.000 0.029 0.000 1.198 193 F HN 0.287 nan 8.300 nan 0.000 0.436 194 M N 4.478 124.153 119.600 0.125 0.000 2.181 194 M HA 0.391 4.866 4.480 -0.009 0.000 0.323 194 M C -1.205 175.135 176.300 0.067 0.000 1.004 194 M CA -0.411 54.936 55.300 0.080 0.000 0.941 194 M CB 1.549 34.175 32.600 0.043 0.000 1.579 194 M HN 0.680 nan 8.290 nan 0.000 0.427 195 Q N 5.544 125.373 119.800 0.049 0.000 2.340 195 Q HA 0.449 4.784 4.340 -0.009 0.000 0.259 195 Q C -1.431 174.565 176.000 -0.007 0.000 0.964 195 Q CA -0.472 55.342 55.803 0.020 0.000 0.900 195 Q CB 1.076 29.817 28.738 0.006 0.000 1.228 195 Q HN 0.805 nan 8.270 nan 0.000 0.449 196 I N 5.945 126.513 120.570 -0.003 0.000 2.337 196 I HA 0.008 4.173 4.170 -0.009 0.000 0.291 196 I C 0.851 176.945 176.117 -0.038 0.000 1.046 196 I CA -0.451 60.843 61.300 -0.009 0.000 1.324 196 I CB 0.762 38.770 38.000 0.013 0.000 1.409 196 I HN 0.729 nan 8.210 nan 0.000 0.494 197 I N 5.097 125.614 120.570 -0.088 0.000 2.296 197 I HA -0.030 4.135 4.170 -0.009 0.000 0.242 197 I C 0.783 176.883 176.117 -0.028 0.000 1.087 197 I CA 1.200 62.432 61.300 -0.115 0.000 1.393 197 I CB -1.094 36.709 38.000 -0.327 0.000 1.093 197 I HN 0.728 nan 8.210 nan 0.000 0.421 198 N N -0.684 118.025 118.700 0.016 0.000 3.243 198 N HA 0.185 4.920 4.740 -0.009 0.000 0.280 198 N C -0.083 175.465 175.510 0.062 0.000 1.545 198 N CA -0.695 52.382 53.050 0.046 0.000 0.854 198 N CB 0.662 39.188 38.487 0.065 0.000 1.612 198 N HN -0.246 nan 8.380 nan 0.000 0.577 199 K N -0.582 119.852 120.400 0.057 0.000 2.515 199 K HA 0.021 4.336 4.320 -0.009 0.000 0.196 199 K C -0.189 176.456 176.600 0.074 0.000 1.038 199 K CA 1.008 57.329 56.287 0.057 0.000 0.967 199 K CB -0.070 32.455 32.500 0.041 0.000 0.780 199 K HN 0.560 nan 8.250 nan 0.000 0.483 200 E N -0.381 119.874 120.200 0.093 0.000 2.624 200 E HA 0.089 4.434 4.350 -0.009 0.000 0.210 200 E C -0.787 175.909 176.600 0.160 0.000 0.997 200 E CA -0.062 56.398 56.400 0.100 0.000 0.999 200 E CB 0.536 30.275 29.700 0.066 0.000 1.040 200 E HN 0.229 nan 8.360 nan 0.000 0.469 201 H N 0.590 119.682 119.070 0.037 0.000 3.179 201 H HA 0.329 4.880 4.556 -0.008 0.000 0.331 201 H C -1.255 174.095 175.328 0.038 0.000 1.013 201 H CA -0.765 55.304 56.048 0.036 0.000 1.430 201 H CB 0.992 30.773 29.762 0.031 0.000 1.895 201 H HN 0.116 nan 8.280 nan 0.000 0.468 202 I N 1.128 121.807 120.570 0.181 0.000 3.002 202 I HA 0.576 4.740 4.170 -0.009 0.000 0.310 202 I C -1.432 174.701 176.117 0.028 0.000 1.087 202 I CA -1.141 60.175 61.300 0.028 0.000 1.017 202 I CB 2.711 40.746 38.000 0.059 0.000 1.226 202 I HN 0.332 nan 8.210 nan 0.000 0.443 203 K N 3.129 123.518 120.400 -0.017 0.000 2.207 203 K HA 0.739 5.054 4.320 -0.009 0.000 0.255 203 K C -1.500 175.132 176.600 0.052 0.000 0.941 203 K CA -0.771 55.530 56.287 0.023 0.000 0.825 203 K CB 2.559 35.055 32.500 -0.007 0.000 1.119 203 K HN 0.494 nan 8.250 nan 0.000 0.430 204 L N 1.783 123.049 121.223 0.071 0.000 2.445 204 L HA 0.473 4.808 4.340 -0.009 0.000 0.262 204 L C -1.523 175.409 176.870 0.103 0.000 0.974 204 L CA -0.348 54.547 54.840 0.091 0.000 0.822 204 L CB 2.037 44.142 42.059 0.077 0.000 1.339 204 L HN 0.563 nan 8.230 nan 0.000 0.409 205 R N 3.144 123.735 120.500 0.152 0.000 2.686 205 R HA 0.869 5.203 4.340 -0.009 0.000 0.286 205 R C -1.641 174.813 176.300 0.257 0.000 0.969 205 R CA -0.933 55.266 56.100 0.165 0.000 0.898 205 R CB 2.486 32.863 30.300 0.128 0.000 1.183 205 R HN 0.408 nan 8.270 nan 0.000 0.456 206 V N 2.987 123.024 119.914 0.204 0.000 2.525 206 V HA 0.204 4.318 4.120 -0.009 0.000 0.299 206 V C -1.300 174.920 176.094 0.210 0.000 1.034 206 V CA -0.867 61.563 62.300 0.216 0.000 0.863 206 V CB 1.583 33.483 31.823 0.129 0.000 0.999 206 V HN 0.658 nan 8.190 nan 0.000 0.423 207 Y N 4.159 124.569 120.300 0.183 0.000 2.535 207 Y HA 0.374 4.917 4.550 -0.011 0.000 0.349 207 Y C 0.748 176.680 175.900 0.053 0.000 0.992 207 Y CA -0.200 57.971 58.100 0.119 0.000 1.248 207 Y CB 0.462 39.024 38.460 0.170 0.000 1.124 207 Y HN 0.670 nan 8.280 nan 0.000 0.520 208 E N 5.208 125.305 120.200 -0.173 0.000 2.354 208 E HA 0.097 4.442 4.350 -0.009 0.000 0.269 208 E C -0.233 176.306 176.600 -0.102 0.000 1.036 208 E CA -0.721 55.616 56.400 -0.104 0.000 0.876 208 E CB 0.798 30.437 29.700 -0.101 0.000 1.009 208 E HN 0.582 nan 8.360 nan 0.000 0.416 209 R N 1.241 121.706 120.500 -0.058 0.000 2.538 209 R HA -0.023 4.311 4.340 -0.009 0.000 0.282 209 R C 0.858 177.131 176.300 -0.044 0.000 1.009 209 R CA 1.243 57.320 56.100 -0.039 0.000 1.063 209 R CB -0.119 30.133 30.300 -0.079 0.000 0.945 209 R HN 0.829 nan 8.270 nan 0.000 0.414 210 G N 2.210 110.997 108.800 -0.021 0.000 2.189 210 G HA2 -0.362 3.592 3.960 -0.009 0.000 0.267 210 G HA3 -0.362 3.592 3.960 -0.009 0.000 0.267 210 G C 0.389 175.263 174.900 -0.044 0.000 0.975 210 G CA 0.459 45.549 45.100 -0.016 0.000 0.644 210 G HN 0.948 nan 8.290 nan 0.000 0.537 211 A N -1.449 121.306 122.820 -0.108 0.000 2.644 211 A HA 0.701 5.016 4.320 -0.009 0.000 0.193 211 A C 2.080 179.506 177.584 -0.263 0.000 1.464 211 A CA 1.569 53.523 52.037 -0.138 0.000 1.095 211 A CB 0.004 18.953 19.000 -0.085 0.000 1.405 211 A HN 2.498 nan 8.150 nan 0.000 0.558 212 G N 0.207 108.708 108.800 -0.498 0.000 2.645 212 G HA2 -0.200 3.754 3.960 -0.009 0.000 0.239 212 G HA3 -0.200 3.754 3.960 -0.009 0.000 0.239 212 G C -0.198 174.286 174.900 -0.694 0.000 1.331 212 G CA 0.068 44.590 45.100 -0.964 0.000 0.890 212 G HN 0.804 nan 8.290 nan 0.000 0.572 213 E N 1.080 120.997 120.200 -0.472 0.000 2.129 213 E HA 0.467 4.812 4.350 -0.009 0.000 0.283 213 E C 1.241 177.775 176.600 -0.109 0.000 1.080 213 E CA 0.318 56.624 56.400 -0.157 0.000 0.867 213 E CB 0.027 29.739 29.700 0.019 0.000 1.056 213 E HN 0.760 nan 8.360 nan 0.000 0.404 214 T N 1.301 115.803 114.554 -0.087 0.000 2.880 214 T HA 0.147 4.492 4.350 -0.009 0.000 0.279 214 T C 1.071 175.752 174.700 -0.032 0.000 0.990 214 T CA -0.705 61.354 62.100 -0.068 0.000 0.938 214 T CB 1.195 70.022 68.868 -0.068 0.000 1.206 214 T HN 0.368 nan 8.240 nan 0.000 0.573 215 Q N -0.155 119.624 119.800 -0.035 0.000 2.311 215 Q HA 0.312 4.647 4.340 -0.009 0.000 0.203 215 Q C 0.539 176.549 176.000 0.016 0.000 0.954 215 Q CA 0.707 56.502 55.803 -0.013 0.000 0.885 215 Q CB 0.082 28.804 28.738 -0.028 0.000 0.963 215 Q HN 0.867 nan 8.270 nan 0.000 0.471 216 A N -0.724 122.110 122.820 0.023 0.000 2.594 216 A HA 0.450 4.764 4.320 -0.009 0.000 0.296 216 A C -1.649 175.973 177.584 0.065 0.000 1.056 216 A CA -0.660 51.409 52.037 0.053 0.000 0.693 216 A CB 1.061 20.104 19.000 0.071 0.000 1.278 216 A HN 0.123 nan 8.150 nan 0.000 0.408 217 C N 1.860 121.205 119.300 0.075 0.000 2.442 217 C HA 0.647 5.102 4.460 -0.009 0.000 0.335 217 C C 1.484 176.519 174.990 0.075 0.000 1.134 217 C CA 0.387 59.458 59.018 0.089 0.000 1.344 217 C CB 0.203 27.996 27.740 0.088 0.000 1.956 217 C HN 1.528 nan 8.230 nan 0.000 0.438 218 G N 3.133 111.985 108.800 0.087 0.000 2.404 218 G HA2 -0.146 3.808 3.960 -0.009 0.000 0.215 218 G HA3 -0.146 3.808 3.960 -0.009 0.000 0.215 218 G C 1.740 176.639 174.900 -0.001 0.000 1.174 218 G CA 1.351 46.483 45.100 0.053 0.000 0.780 218 G HN 1.050 nan 8.290 nan 0.000 0.537 219 S N 0.769 116.475 115.700 0.010 0.000 2.382 219 S HA 0.026 4.491 4.470 -0.009 0.000 0.228 219 S C 2.475 176.914 174.600 -0.268 0.000 1.027 219 S CA 1.600 59.759 58.200 -0.069 0.000 0.991 219 S CB -0.859 62.380 63.200 0.064 0.000 0.823 219 S HN 0.442 nan 8.310 nan 0.000 0.469 220 G N 1.504 110.256 108.800 -0.080 0.000 2.422 220 G HA2 0.078 4.033 3.960 -0.009 0.000 0.218 220 G HA3 0.078 4.033 3.960 -0.009 0.000 0.218 220 G C 1.686 176.494 174.900 -0.154 0.000 1.146 220 G CA 0.830 45.847 45.100 -0.138 0.000 0.769 220 G HN 0.793 nan 8.290 nan 0.000 0.547 221 A N 0.130 122.906 122.820 -0.073 0.000 1.902 221 A HA -0.100 4.215 4.320 -0.009 0.000 0.217 221 A C 2.599 180.130 177.584 -0.089 0.000 1.181 221 A CA 1.824 53.835 52.037 -0.043 0.000 0.623 221 A CB -1.056 17.945 19.000 0.002 0.000 0.818 221 A HN 0.423 nan 8.150 nan 0.000 0.443 222 C N -1.042 118.171 119.300 -0.145 0.000 2.413 222 C HA 0.014 4.468 4.460 -0.009 0.000 0.276 222 C C 3.335 178.166 174.990 -0.265 0.000 1.236 222 C CA 0.887 59.792 59.018 -0.187 0.000 1.735 222 C CB -1.410 26.195 27.740 -0.224 0.000 2.031 222 C HN 0.708 nan 8.230 nan 0.000 0.474 223 A N 0.461 123.040 122.820 -0.401 0.000 1.902 223 A HA 0.079 4.393 4.320 -0.009 0.000 0.217 223 A C 2.366 179.833 177.584 -0.194 0.000 1.181 223 A CA 2.096 53.878 52.037 -0.425 0.000 0.623 223 A CB -0.923 17.624 19.000 -0.755 0.000 0.818 223 A HN 0.579 nan 8.150 nan 0.000 0.443 224 A N -0.581 122.157 122.820 -0.137 0.000 1.877 224 A HA -0.012 4.303 4.320 -0.009 0.000 0.216 224 A C 2.239 179.837 177.584 0.023 0.000 1.186 224 A CA 1.841 53.858 52.037 -0.033 0.000 0.620 224 A CB -0.951 18.039 19.000 -0.015 0.000 0.822 224 A HN 0.389 nan 8.150 nan 0.000 0.443 225 V N -0.153 119.772 119.914 0.018 0.000 2.358 225 V HA -0.229 3.886 4.120 -0.009 0.000 0.246 225 V C 3.065 179.249 176.094 0.151 0.000 1.047 225 V CA 1.865 64.215 62.300 0.083 0.000 1.035 225 V CB -1.246 30.626 31.823 0.082 0.000 0.658 225 V HN 0.623 nan 8.190 nan 0.000 0.452 226 A N -0.171 122.688 122.820 0.065 0.000 1.883 226 A HA -0.191 4.124 4.320 -0.009 0.000 0.217 226 A C 2.415 180.269 177.584 0.451 0.000 1.186 226 A CA 2.270 54.387 52.037 0.133 0.000 0.624 226 A CB -0.788 18.023 19.000 -0.315 0.000 0.822 226 A HN 0.326 nan 8.150 nan 0.000 0.444 227 V N -0.154 119.965 119.914 0.342 0.000 2.295 227 V HA -0.200 3.915 4.120 -0.009 0.000 0.246 227 V C 2.817 179.045 176.094 0.224 0.000 1.049 227 V CA 2.102 64.619 62.300 0.361 0.000 1.024 227 V CB -1.413 30.546 31.823 0.227 0.000 0.648 227 V HN 0.634 nan 8.190 nan 0.000 0.447 228 G N -0.513 108.388 108.800 0.167 0.000 2.422 228 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.218 228 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.218 228 G C 1.572 176.553 174.900 0.134 0.000 1.146 228 G CA 0.903 46.076 45.100 0.121 0.000 0.769 228 G HN 0.489 nan 8.290 nan 0.000 0.547 229 I N 0.029 120.726 120.570 0.211 0.000 2.202 229 I HA -0.161 4.004 4.170 -0.009 0.000 0.242 229 I C 2.691 178.897 176.117 0.147 0.000 1.091 229 I CA 1.357 62.781 61.300 0.207 0.000 1.368 229 I CB -0.178 38.039 38.000 0.362 0.000 1.058 229 I HN 0.208 nan 8.210 nan 0.000 0.410 230 M N 0.755 120.471 119.600 0.194 0.000 2.149 230 M HA -0.254 4.221 4.480 -0.009 0.000 0.261 230 M C 1.997 178.274 176.300 -0.038 0.000 1.064 230 M CA 1.914 57.212 55.300 -0.004 0.000 1.102 230 M CB -0.481 31.971 32.600 -0.245 0.000 1.369 230 M HN 0.150 nan 8.290 nan 0.000 0.408 231 Q N -0.701 119.103 119.800 0.005 0.000 2.444 231 Q HA 0.247 4.582 4.340 -0.009 0.000 0.206 231 Q C 0.959 176.951 176.000 -0.012 0.000 0.948 231 Q CA 0.486 56.278 55.803 -0.019 0.000 0.946 231 Q CB 0.045 28.782 28.738 -0.001 0.000 1.027 231 Q HN 0.796 nan 8.270 nan 0.000 0.513 232 G N 0.794 109.595 108.800 0.001 0.000 2.160 232 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.251 232 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.251 232 G C 0.482 175.387 174.900 0.009 0.000 1.008 232 G CA 0.306 45.405 45.100 -0.002 0.000 0.724 232 G HN 0.384 nan 8.290 nan 0.000 0.514 233 L N -1.258 119.980 121.223 0.024 0.000 2.590 233 L HA 0.494 4.829 4.340 -0.009 0.000 0.227 233 L C 1.071 177.965 176.870 0.040 0.000 1.099 233 L CA 0.263 55.120 54.840 0.028 0.000 0.872 233 L CB 0.203 42.279 42.059 0.027 0.000 1.088 233 L HN 0.196 nan 8.230 nan 0.000 0.479 234 L N -0.897 120.358 121.223 0.055 0.000 2.371 234 L HA 0.439 4.773 4.340 -0.009 0.000 0.262 234 L C -0.567 176.339 176.870 0.060 0.000 1.006 234 L CA -0.842 54.038 54.840 0.067 0.000 0.818 234 L CB 1.893 44.009 42.059 0.094 0.000 1.354 234 L HN -0.068 nan 8.230 nan 0.000 0.415 235 N N 0.328 119.062 118.700 0.057 0.000 2.366 235 N HA 0.185 4.920 4.740 -0.009 0.000 0.277 235 N C 0.330 175.877 175.510 0.061 0.000 1.275 235 N CA -0.313 52.762 53.050 0.042 0.000 0.964 235 N CB 0.391 38.898 38.487 0.034 0.000 1.167 235 N HN 0.506 nan 8.380 nan 0.000 0.568 236 N N -0.425 118.299 118.700 0.039 0.000 2.463 236 N HA 0.049 4.783 4.740 -0.009 0.000 0.181 236 N C -0.803 174.766 175.510 0.097 0.000 1.078 236 N CA 0.546 53.629 53.050 0.054 0.000 0.902 236 N CB 0.120 38.598 38.487 -0.015 0.000 0.970 236 N HN 0.331 nan 8.380 nan 0.000 0.451 237 N N 0.426 119.173 118.700 0.079 0.000 2.410 237 N HA 0.315 5.050 4.740 -0.009 0.000 0.287 237 N C -1.561 173.995 175.510 0.076 0.000 1.044 237 N CA -0.256 52.842 53.050 0.081 0.000 0.881 237 N CB 2.647 41.166 38.487 0.053 0.000 1.405 237 N HN -0.262 nan 8.380 nan 0.000 0.490 238 V N 1.364 121.331 119.914 0.087 0.000 2.686 238 V HA 0.308 4.423 4.120 -0.009 0.000 0.306 238 V C -0.076 176.064 176.094 0.076 0.000 1.065 238 V CA -0.849 61.504 62.300 0.088 0.000 0.894 238 V CB 2.515 34.402 31.823 0.106 0.000 1.004 238 V HN 0.567 nan 8.190 nan 0.000 0.424 239 Q N 2.884 122.721 119.800 0.062 0.000 2.288 239 Q HA 0.558 4.892 4.340 -0.009 0.000 0.258 239 Q C -1.339 174.738 176.000 0.128 0.000 0.957 239 Q CA -0.249 55.578 55.803 0.042 0.000 0.919 239 Q CB 1.549 30.232 28.738 -0.092 0.000 1.185 239 Q HN 0.631 nan 8.270 nan 0.000 0.408 240 V N 4.665 124.642 119.914 0.105 0.000 2.384 240 V HA 0.241 4.356 4.120 -0.009 0.000 0.287 240 V C -0.846 175.318 176.094 0.117 0.000 1.020 240 V CA -0.829 61.543 62.300 0.121 0.000 0.850 240 V CB 1.691 33.563 31.823 0.081 0.000 0.987 240 V HN 0.777 nan 8.190 nan 0.000 0.436 241 D N 5.410 125.898 120.400 0.146 0.000 2.329 241 D HA 0.578 5.213 4.640 -0.009 0.000 0.232 241 D C -0.228 176.126 176.300 0.090 0.000 1.088 241 D CA 0.009 54.084 54.000 0.125 0.000 0.835 241 D CB 1.848 42.750 40.800 0.170 0.000 1.078 241 D HN 0.304 nan 8.370 nan 0.000 0.495 242 L N 3.078 124.347 121.223 0.076 0.000 2.365 242 L HA 0.362 4.697 4.340 -0.009 0.000 0.267 242 L C -1.216 175.688 176.870 0.056 0.000 1.033 242 L CA -1.928 52.951 54.840 0.066 0.000 0.802 242 L CB 1.150 43.248 42.059 0.065 0.000 1.267 242 L HN 0.113 nan 8.230 nan 0.000 0.457 243 P HA -0.141 nan 4.420 nan 0.000 0.216 243 P C 1.106 178.424 177.300 0.031 0.000 1.150 243 P CA 1.208 64.327 63.100 0.032 0.000 0.843 243 P CB 0.169 31.882 31.700 0.022 0.000 0.787 244 G N -2.360 106.461 108.800 0.035 0.000 2.985 244 G HA2 0.420 4.375 3.960 -0.009 0.000 0.209 244 G HA3 0.420 4.375 3.960 -0.009 0.000 0.209 244 G C 0.607 175.540 174.900 0.056 0.000 1.165 244 G CA 0.515 45.638 45.100 0.038 0.000 0.776 244 G HN 0.605 nan 8.290 nan 0.000 0.541 245 G N -1.183 107.652 108.800 0.059 0.000 2.350 245 G HA2 0.348 4.303 3.960 -0.009 0.000 0.282 245 G HA3 0.348 4.303 3.960 -0.009 0.000 0.282 245 G C -1.101 173.838 174.900 0.065 0.000 1.314 245 G CA -0.201 44.936 45.100 0.062 0.000 0.915 245 G HN 0.514 nan 8.290 nan 0.000 0.499 246 S N -0.725 115.010 115.700 0.059 0.000 2.568 246 S HA 0.858 5.323 4.470 -0.009 0.000 0.302 246 S C -0.359 174.273 174.600 0.053 0.000 1.082 246 S CA -0.605 57.629 58.200 0.057 0.000 1.009 246 S CB 1.531 64.756 63.200 0.041 0.000 1.069 246 S HN 0.647 nan 8.310 nan 0.000 0.500 247 L N 1.965 123.220 121.223 0.054 0.000 2.354 247 L HA 0.657 4.991 4.340 -0.009 0.000 0.264 247 L C -0.831 176.068 176.870 0.048 0.000 1.008 247 L CA -0.929 53.941 54.840 0.051 0.000 0.819 247 L CB 1.822 43.913 42.059 0.054 0.000 1.339 247 L HN 0.520 nan 8.230 nan 0.000 0.420 248 M N 3.391 123.020 119.600 0.048 0.000 2.149 248 M HA 0.542 5.017 4.480 -0.009 0.000 0.342 248 M C -1.314 175.030 176.300 0.073 0.000 1.068 248 M CA -0.156 55.176 55.300 0.052 0.000 0.991 248 M CB 0.813 33.437 32.600 0.040 0.000 1.596 248 M HN 0.234 nan 8.290 nan 0.000 0.439 249 I N 4.330 124.951 120.570 0.085 0.000 2.441 249 I HA 0.462 4.627 4.170 -0.009 0.000 0.295 249 I C -0.601 175.605 176.117 0.149 0.000 0.994 249 I CA -0.368 60.997 61.300 0.109 0.000 1.144 249 I CB 1.605 39.657 38.000 0.087 0.000 1.314 249 I HN 0.723 nan 8.210 nan 0.000 0.445 250 E N 5.109 125.438 120.200 0.214 0.000 2.246 250 E HA 0.416 4.760 4.350 -0.009 0.000 0.266 250 E C -1.802 175.039 176.600 0.402 0.000 0.880 250 E CA -0.618 55.937 56.400 0.258 0.000 0.762 250 E CB 2.737 32.570 29.700 0.220 0.000 1.180 250 E HN 0.474 nan 8.360 nan 0.000 0.416 251 W N 3.166 124.535 121.300 0.115 0.000 3.326 251 W HA 0.302 4.957 4.660 -0.008 0.000 0.333 251 W C -0.890 175.647 176.519 0.030 0.000 1.108 251 W CA -0.660 56.743 57.345 0.098 0.000 1.245 251 W CB 0.791 30.300 29.460 0.082 0.000 1.331 251 W HN 0.497 nan 8.180 nan 0.000 0.464 252 N N 3.307 121.797 118.700 -0.351 0.000 2.322 252 N HA 0.383 5.118 4.740 -0.009 0.000 0.194 252 N C 0.617 175.420 175.510 -1.179 0.000 1.126 252 N CA 0.651 53.328 53.050 -0.622 0.000 0.845 252 N CB 0.471 38.695 38.487 -0.438 0.000 0.976 252 N HN 0.677 nan 8.380 nan 0.000 0.475 253 G N 0.027 107.721 108.800 -1.844 0.000 2.466 253 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.316 253 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.316 253 G C -0.670 173.721 174.900 -0.848 0.000 1.270 253 G CA -1.009 43.003 45.100 -1.814 0.000 0.982 253 G HN -0.027 nan 8.290 nan 0.000 0.506 254 V N 1.583 121.332 119.914 -0.274 0.000 2.694 254 V HA 0.381 4.495 4.120 -0.009 0.000 0.306 254 V C 1.984 178.265 176.094 0.311 0.000 1.054 254 V CA 2.664 65.101 62.300 0.228 0.000 1.161 254 V CB 0.582 32.483 31.823 0.130 0.000 0.916 254 V HN 2.854 nan 8.190 nan 0.000 0.490 255 G N 3.645 112.645 108.800 0.332 0.000 2.199 255 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.254 255 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.254 255 G C 0.151 175.118 174.900 0.111 0.000 0.982 255 G CA 0.221 45.434 45.100 0.188 0.000 0.632 255 G HN 0.792 nan 8.290 nan 0.000 0.529 256 H N 1.183 120.362 119.070 0.183 0.000 2.569 256 H HA 0.425 4.976 4.556 -0.009 0.000 0.357 256 H C -2.408 173.114 175.328 0.323 0.000 1.153 256 H CA -1.594 54.568 56.048 0.189 0.000 1.193 256 H CB 2.529 32.342 29.762 0.084 0.000 1.602 256 H HN 0.165 nan 8.280 nan 0.000 0.523 257 P HA 0.083 nan 4.420 nan 0.000 0.274 257 P C -0.424 176.917 177.300 0.068 0.000 1.237 257 P CA -0.416 62.707 63.100 0.039 0.000 0.793 257 P CB 1.495 33.064 31.700 -0.219 0.000 0.977 258 L N 2.758 123.903 121.223 -0.131 0.000 2.309 258 L HA 0.443 4.778 4.340 -0.009 0.000 0.282 258 L C -0.946 175.760 176.870 -0.272 0.000 1.036 258 L CA -0.777 54.001 54.840 -0.103 0.000 0.806 258 L CB 0.465 42.312 42.059 -0.354 0.000 1.220 258 L HN 0.251 nan 8.230 nan 0.000 0.429 259 Y N 5.280 125.640 120.300 0.098 0.000 2.409 259 Y HA 0.553 5.098 4.550 -0.009 0.000 0.339 259 Y C 0.080 176.004 175.900 0.040 0.000 1.033 259 Y CA -0.634 57.503 58.100 0.062 0.000 1.094 259 Y CB 1.938 40.443 38.460 0.076 0.000 1.210 259 Y HN 0.475 nan 8.280 nan 0.000 0.456 260 M N 3.008 122.709 119.600 0.167 0.000 2.263 260 M HA 0.533 5.008 4.480 -0.009 0.000 0.295 260 M C -1.778 174.579 176.300 0.095 0.000 1.028 260 M CA -0.183 55.176 55.300 0.098 0.000 0.921 260 M CB 1.488 34.113 32.600 0.042 0.000 1.601 260 M HN 0.701 nan 8.290 nan 0.000 0.440 261 T N 3.403 118.005 114.554 0.080 0.000 2.841 261 T HA 0.900 5.245 4.350 -0.009 0.000 0.283 261 T C -0.218 174.512 174.700 0.049 0.000 1.000 261 T CA -0.498 61.639 62.100 0.061 0.000 0.977 261 T CB 1.809 70.708 68.868 0.052 0.000 0.979 261 T HN 0.950 nan 8.240 nan 0.000 0.446 262 G N 1.639 110.465 108.800 0.043 0.000 2.428 262 G HA2 0.534 4.489 3.960 -0.009 0.000 0.304 262 G HA3 0.534 4.489 3.960 -0.009 0.000 0.304 262 G C -1.428 173.493 174.900 0.035 0.000 1.303 262 G CA -0.948 44.177 45.100 0.042 0.000 0.825 262 G HN 0.817 nan 8.290 nan 0.000 0.484 263 E N -0.774 119.447 120.200 0.035 0.000 2.371 263 E HA 0.648 4.992 4.350 -0.009 0.000 0.257 263 E C -0.164 176.439 176.600 0.005 0.000 1.134 263 E CA -0.222 56.189 56.400 0.019 0.000 0.919 263 E CB 1.694 31.405 29.700 0.020 0.000 1.025 263 E HN 1.333 nan 8.360 nan 0.000 0.438 264 A N 1.582 124.388 122.820 -0.024 0.000 2.517 264 A HA 0.542 4.856 4.320 -0.009 0.000 0.297 264 A C -1.072 176.462 177.584 -0.082 0.000 1.050 264 A CA -0.750 51.260 52.037 -0.045 0.000 0.694 264 A CB 2.210 21.212 19.000 0.003 0.000 1.277 264 A HN 0.538 nan 8.150 nan 0.000 0.400 265 T N 2.244 116.695 114.554 -0.172 0.000 2.921 265 T HA 0.401 4.746 4.350 -0.009 0.000 0.297 265 T C -0.831 173.858 174.700 -0.019 0.000 1.013 265 T CA -0.339 61.677 62.100 -0.140 0.000 0.990 265 T CB 0.923 69.596 68.868 -0.325 0.000 1.023 265 T HN 0.709 nan 8.240 nan 0.000 0.447 266 H N 3.741 122.804 119.070 -0.012 0.000 2.580 266 H HA 0.400 4.951 4.556 -0.008 0.000 0.322 266 H C -0.040 175.320 175.328 0.054 0.000 1.082 266 H CA -0.198 55.866 56.048 0.026 0.000 1.383 266 H CB 0.704 30.479 29.762 0.022 0.000 1.450 266 H HN 0.611 nan 8.280 nan 0.000 0.505 267 I N 4.764 125.020 120.570 -0.525 0.000 3.132 267 I HA 0.063 4.228 4.170 -0.009 0.000 0.255 267 I C -0.345 175.626 176.117 -0.244 0.000 1.118 267 I CA 0.053 61.220 61.300 -0.223 0.000 1.463 267 I CB 0.313 38.305 38.000 -0.014 0.000 1.356 267 I HN 0.528 nan 8.210 nan 0.000 0.463 268 Y N -1.108 118.905 120.300 -0.478 0.000 2.689 268 Y HA 0.610 5.154 4.550 -0.010 0.000 0.333 268 Y C -1.993 173.829 175.900 -0.130 0.000 1.208 268 Y CA -1.635 56.347 58.100 -0.197 0.000 1.055 268 Y CB 0.642 39.062 38.460 -0.066 0.000 1.304 268 Y HN -0.178 nan 8.280 nan 0.000 0.455 269 D N 0.147 120.657 120.400 0.184 0.000 2.269 269 D HA 0.652 5.287 4.640 -0.009 0.000 0.244 269 D C -0.545 175.708 176.300 -0.079 0.000 0.992 269 D CA -0.187 53.818 54.000 0.008 0.000 0.894 269 D CB 2.113 42.957 40.800 0.074 0.000 1.248 269 D HN 1.025 nan 8.370 nan 0.000 0.468 270 G N -0.325 108.106 108.800 -0.614 0.000 2.694 270 G HA2 0.593 4.548 3.960 -0.009 0.000 0.290 270 G HA3 0.593 4.548 3.960 -0.009 0.000 0.290 270 G C -2.025 172.567 174.900 -0.513 0.000 1.386 270 G CA -0.650 43.972 45.100 -0.797 0.000 0.872 270 G HN 0.270 nan 8.290 nan 0.000 0.475 271 F N 0.630 120.478 119.950 -0.169 0.000 2.561 271 F HA 0.807 5.329 4.527 -0.008 0.000 0.313 271 F C -1.154 174.785 175.800 0.231 0.000 1.126 271 F CA -1.126 56.915 58.000 0.068 0.000 0.918 271 F CB 1.778 40.794 39.000 0.027 0.000 1.199 271 F HN 0.473 nan 8.300 nan 0.000 0.444 272 I N 4.293 124.424 120.570 -0.732 0.000 2.722 272 I HA 0.418 4.583 4.170 -0.009 0.000 0.295 272 I C -1.135 174.548 176.117 -0.724 0.000 1.161 272 I CA -0.286 60.722 61.300 -0.486 0.000 1.032 272 I CB 2.434 40.383 38.000 -0.086 0.000 1.244 272 I HN 0.598 nan 8.210 nan 0.000 0.421 273 T N 7.253 121.565 114.554 -0.404 0.000 2.728 273 T HA 0.456 4.801 4.350 -0.009 0.000 0.296 273 T C 0.282 174.900 174.700 -0.137 0.000 0.940 273 T CA -0.306 61.663 62.100 -0.218 0.000 1.013 273 T CB 0.428 69.269 68.868 -0.045 0.000 0.912 273 T HN 0.307 nan 8.240 nan 0.000 0.484 274 L N 0.000 121.145 121.223 -0.129 0.000 2.949 274 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 274 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 274 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502