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 3n5o_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPNFELYGYF RSSCSGRLRI AFHLKSIPYT RHPVNLLKGE QHSDTYKSLN DATA SEQUENCE PTNTVPLLVV SNINNTVSPS SASFSIGQSL AALEYLEEAL PTNARPLLPP DATA SEQUENCE ISNPVARAHV RTICNIIACD VQPVTNLKIQ KKVKALDGDP TVWSRDLATQ DATA SEQUENCE GFGAVEKLLE LSAGRFCVGD EITLADVCLV PAVWAAERVG MDLARFPITK DATA SEQUENCE RVFEEMLKEE AVQKAHWQKQ EDTPEDLR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 -0.000 0.000 1.109 3 T CA 0.000 62.121 62.100 0.036 0.000 1.349 3 T CB 0.000 68.906 68.868 0.063 0.000 0.612 4 P HA 0.434 nan 4.420 nan 0.000 0.272 4 P C -0.593 176.482 177.300 -0.375 0.000 1.230 4 P CA -0.506 62.463 63.100 -0.219 0.000 0.788 4 P CB 0.437 31.948 31.700 -0.314 0.000 0.949 5 N N 0.955 119.414 118.700 -0.402 0.000 2.417 5 N HA 0.488 5.234 4.740 0.011 0.000 0.300 5 N C -1.040 174.183 175.510 -0.477 0.000 1.102 5 N CA -0.174 52.688 53.050 -0.314 0.000 0.886 5 N CB 0.705 39.131 38.487 -0.102 0.000 1.203 5 N HN 0.235 nan 8.380 nan 0.000 0.496 6 F N 0.079 120.096 119.950 0.113 0.000 2.529 6 F HA 0.327 4.861 4.527 0.011 0.000 0.320 6 F C 0.449 176.288 175.800 0.064 0.000 1.118 6 F CA -0.810 57.263 58.000 0.122 0.000 0.915 6 F CB 1.899 40.987 39.000 0.145 0.000 1.161 6 F HN 0.339 nan 8.300 nan 0.000 0.445 7 E N 3.286 123.647 120.200 0.268 0.000 2.224 7 E HA 0.568 4.924 4.350 0.011 0.000 0.265 7 E C -1.997 174.739 176.600 0.226 0.000 0.878 7 E CA -0.952 55.554 56.400 0.177 0.000 0.759 7 E CB 1.741 31.505 29.700 0.107 0.000 1.164 7 E HN 0.587 nan 8.360 nan 0.000 0.414 8 L N 5.760 127.104 121.223 0.201 0.000 2.280 8 L HA 0.391 4.738 4.340 0.011 0.000 0.287 8 L C -1.686 175.281 176.870 0.162 0.000 1.023 8 L CA -0.493 54.484 54.840 0.228 0.000 0.819 8 L CB 0.447 42.611 42.059 0.176 0.000 1.212 8 L HN 0.530 nan 8.230 nan 0.000 0.420 9 Y N 4.448 124.857 120.300 0.182 0.000 2.486 9 Y HA 0.603 5.159 4.550 0.011 0.000 0.348 9 Y C 1.020 177.026 175.900 0.177 0.000 1.000 9 Y CA 0.490 58.704 58.100 0.191 0.000 1.253 9 Y CB 0.889 39.514 38.460 0.276 0.000 1.140 9 Y HN 0.723 nan 8.280 nan 0.000 0.526 10 G N 1.879 110.834 108.800 0.259 0.000 2.866 10 G HA2 0.518 4.485 3.960 0.011 0.000 0.289 10 G HA3 0.518 4.485 3.960 0.011 0.000 0.289 10 G C -2.514 172.556 174.900 0.282 0.000 1.396 10 G CA -0.770 44.477 45.100 0.246 0.000 0.848 10 G HN 0.318 nan 8.290 nan 0.000 0.515 11 Y N 0.117 120.483 120.300 0.109 0.000 2.479 11 Y HA 0.397 4.954 4.550 0.011 0.000 0.338 11 Y C 0.922 176.890 175.900 0.115 0.000 1.055 11 Y CA -1.701 56.460 58.100 0.101 0.000 1.023 11 Y CB 1.487 39.948 38.460 0.000 0.000 1.287 11 Y HN 0.674 nan 8.280 nan 0.000 0.447 12 F N 2.989 122.662 119.950 -0.462 0.000 2.120 12 F HA -0.064 4.470 4.527 0.012 0.000 0.300 12 F C 1.478 177.200 175.800 -0.130 0.000 1.095 12 F CA 1.777 59.635 58.000 -0.236 0.000 1.249 12 F CB -0.089 38.777 39.000 -0.224 0.000 0.995 12 F HN 0.486 nan 8.300 nan 0.000 0.480 13 R N 0.760 120.377 120.500 -1.472 0.000 2.427 13 R HA 0.183 4.529 4.340 0.011 0.000 0.262 13 R C 0.337 176.458 176.300 -0.298 0.000 0.943 13 R CA 0.059 55.576 56.100 -0.971 0.000 1.081 13 R CB 0.083 29.575 30.300 -1.348 0.000 1.166 13 R HN 0.297 nan 8.270 nan 0.000 0.534 14 S N -0.012 115.663 115.700 -0.041 0.000 2.474 14 S HA 0.029 4.505 4.470 0.011 0.000 0.276 14 S C 1.342 175.992 174.600 0.083 0.000 1.227 14 S CA -0.264 57.994 58.200 0.097 0.000 1.050 14 S CB 1.402 64.715 63.200 0.188 0.000 0.939 14 S HN 0.389 nan 8.310 nan 0.000 0.490 15 S N 4.038 119.777 115.700 0.065 0.000 2.383 15 S HA -0.115 4.361 4.470 0.011 0.000 0.227 15 S C 1.943 176.597 174.600 0.091 0.000 1.026 15 S CA 1.128 59.387 58.200 0.098 0.000 0.981 15 S CB -1.111 62.128 63.200 0.065 0.000 0.818 15 S HN 0.814 nan 8.310 nan 0.000 0.472 16 C N 1.757 121.098 119.300 0.069 0.000 2.440 16 C HA 0.056 4.523 4.460 0.011 0.000 0.278 16 C C 3.252 178.290 174.990 0.081 0.000 1.295 16 C CA 0.912 59.965 59.018 0.058 0.000 1.738 16 C CB -1.647 26.121 27.740 0.047 0.000 1.987 16 C HN 0.653 nan 8.230 nan 0.000 0.492 17 S N 0.843 116.611 115.700 0.114 0.000 2.370 17 S HA -0.092 4.384 4.470 0.011 0.000 0.226 17 S C 2.110 176.807 174.600 0.162 0.000 1.033 17 S CA 1.614 59.901 58.200 0.145 0.000 1.011 17 S CB -0.718 62.589 63.200 0.178 0.000 0.852 17 S HN 0.767 nan 8.310 nan 0.000 0.457 18 G N 1.687 110.602 108.800 0.192 0.000 2.432 18 G HA2 -0.207 3.760 3.960 0.011 0.000 0.219 18 G HA3 -0.207 3.760 3.960 0.011 0.000 0.219 18 G C 1.448 176.456 174.900 0.178 0.000 1.135 18 G CA 0.461 45.717 45.100 0.260 0.000 0.767 18 G HN 0.428 nan 8.290 nan 0.000 0.550 19 R N -0.227 120.331 120.500 0.096 0.000 2.083 19 R HA 0.027 4.374 4.340 0.011 0.000 0.237 19 R C 2.562 178.856 176.300 -0.009 0.000 1.137 19 R CA 1.127 57.240 56.100 0.022 0.000 0.951 19 R CB -0.521 29.774 30.300 -0.008 0.000 0.851 19 R HN 0.324 nan 8.270 nan 0.000 0.434 20 L N 0.246 121.468 121.223 -0.002 0.000 2.056 20 L HA -0.125 4.221 4.340 0.011 0.000 0.207 20 L C 2.663 179.535 176.870 0.003 0.000 1.078 20 L CA 1.222 56.011 54.840 -0.085 0.000 0.749 20 L CB -0.364 41.683 42.059 -0.019 0.000 0.901 20 L HN 0.166 nan 8.230 nan 0.000 0.433 21 R N 0.206 120.788 120.500 0.136 0.000 2.096 21 R HA -0.190 4.156 4.340 0.011 0.000 0.240 21 R C 2.254 178.738 176.300 0.307 0.000 1.139 21 R CA 1.620 57.875 56.100 0.259 0.000 0.952 21 R CB -0.582 29.933 30.300 0.358 0.000 0.854 21 R HN 0.343 nan 8.270 nan 0.000 0.436 22 I N 0.591 121.292 120.570 0.220 0.000 2.163 22 I HA -0.287 3.890 4.170 0.011 0.000 0.243 22 I C 2.695 178.859 176.117 0.079 0.000 1.085 22 I CA 1.394 62.800 61.300 0.177 0.000 1.347 22 I CB -0.488 37.568 38.000 0.093 0.000 1.044 22 I HN 0.214 nan 8.210 nan 0.000 0.408 23 A N 0.751 123.537 122.820 -0.057 0.000 1.877 23 A HA -0.202 4.124 4.320 0.011 0.000 0.216 23 A C 2.093 179.553 177.584 -0.207 0.000 1.186 23 A CA 1.469 53.396 52.037 -0.183 0.000 0.620 23 A CB -0.974 17.833 19.000 -0.322 0.000 0.822 23 A HN 0.293 nan 8.150 nan 0.000 0.443 24 F N 0.069 119.901 119.950 -0.196 0.000 2.091 24 F HA -0.223 4.310 4.527 0.011 0.000 0.299 24 F C 2.631 178.337 175.800 -0.157 0.000 1.103 24 F CA 1.870 59.714 58.000 -0.260 0.000 1.228 24 F CB -0.756 37.958 39.000 -0.477 0.000 0.984 24 F HN 0.354 nan 8.300 nan 0.000 0.477 25 H N -0.297 118.915 119.070 0.237 0.000 2.353 25 H HA -0.079 4.484 4.556 0.011 0.000 0.300 25 H C 2.500 177.884 175.328 0.093 0.000 1.090 25 H CA 1.564 57.716 56.048 0.173 0.000 1.327 25 H CB -0.768 29.095 29.762 0.168 0.000 1.383 25 H HN 0.268 nan 8.280 nan 0.000 0.508 26 L N 0.531 121.843 121.223 0.147 0.000 2.079 26 L HA -0.178 4.168 4.340 0.011 0.000 0.210 26 L C 1.962 178.849 176.870 0.028 0.000 1.081 26 L CA 1.402 56.274 54.840 0.054 0.000 0.752 26 L CB -0.147 41.902 42.059 -0.017 0.000 0.896 26 L HN 0.153 nan 8.230 nan 0.000 0.433 27 K N -0.953 119.457 120.400 0.016 0.000 2.374 27 K HA 0.158 4.485 4.320 0.011 0.000 0.196 27 K C 0.553 177.181 176.600 0.047 0.000 1.023 27 K CA 0.079 56.366 56.287 -0.000 0.000 1.103 27 K CB 0.606 33.070 32.500 -0.060 0.000 0.848 27 K HN 0.025 nan 8.250 nan 0.000 0.528 28 S N 1.040 116.791 115.700 0.084 0.000 3.641 28 S HA -0.159 4.318 4.470 0.011 0.000 0.346 28 S C -0.039 174.633 174.600 0.121 0.000 1.074 28 S CA 0.450 58.713 58.200 0.105 0.000 1.026 28 S CB -1.464 61.785 63.200 0.082 0.000 0.908 28 S HN 0.320 nan 8.310 nan 0.000 0.479 29 I N 2.645 123.312 120.570 0.161 0.000 2.312 29 I HA 0.306 4.483 4.170 0.011 0.000 0.290 29 I C -1.705 174.549 176.117 0.228 0.000 1.008 29 I CA -2.260 59.178 61.300 0.229 0.000 1.226 29 I CB 1.013 39.187 38.000 0.289 0.000 1.371 29 I HN -0.030 nan 8.210 nan 0.000 0.468 30 P HA 0.152 nan 4.420 nan 0.000 0.272 30 P C -1.470 175.894 177.300 0.107 0.000 1.223 30 P CA 0.114 63.271 63.100 0.095 0.000 0.784 30 P CB 0.549 32.290 31.700 0.068 0.000 0.923 31 Y N -2.665 117.495 120.300 -0.232 0.000 2.581 31 Y HA 0.551 5.108 4.550 0.011 0.000 0.337 31 Y C -1.003 174.780 175.900 -0.195 0.000 1.108 31 Y CA -1.078 56.843 58.100 -0.299 0.000 1.033 31 Y CB 0.515 38.452 38.460 -0.873 0.000 1.318 31 Y HN 0.133 nan 8.280 nan 0.000 0.459 32 T N 3.749 118.235 114.554 -0.113 0.000 2.806 32 T HA 0.425 4.782 4.350 0.011 0.000 0.290 32 T C -0.310 174.319 174.700 -0.118 0.000 0.966 32 T CA -0.704 61.300 62.100 -0.160 0.000 1.060 32 T CB 0.284 69.113 68.868 -0.064 0.000 0.927 32 T HN 0.531 nan 8.240 nan 0.000 0.485 33 R N 1.692 122.075 120.500 -0.195 0.000 2.254 33 R HA 0.533 4.880 4.340 0.011 0.000 0.318 33 R C 0.399 176.634 176.300 -0.109 0.000 1.031 33 R CA -0.455 55.593 56.100 -0.086 0.000 0.905 33 R CB 0.346 30.582 30.300 -0.107 0.000 1.050 33 R HN 0.871 nan 8.270 nan 0.000 0.456 34 H N 3.051 122.034 119.070 -0.145 0.000 2.791 34 H HA 0.322 4.885 4.556 0.011 0.000 0.272 34 H C -2.575 172.697 175.328 -0.093 0.000 1.188 34 H CA -2.666 53.228 56.048 -0.257 0.000 1.436 34 H CB 0.618 29.916 29.762 -0.774 0.000 1.467 34 H HN 0.501 nan 8.280 nan 0.000 0.500 35 P HA 0.206 nan 4.420 nan 0.000 0.268 35 P C -0.370 177.000 177.300 0.117 0.000 1.204 35 P CA 0.032 63.197 63.100 0.107 0.000 0.768 35 P CB 1.808 33.573 31.700 0.109 0.000 0.842 36 V N 4.077 124.077 119.914 0.144 0.000 2.349 36 V HA 0.183 4.310 4.120 0.011 0.000 0.284 36 V C 0.587 176.691 176.094 0.017 0.000 1.014 36 V CA -0.750 61.557 62.300 0.012 0.000 0.826 36 V CB 0.963 32.663 31.823 -0.205 0.000 1.009 36 V HN 0.525 nan 8.190 nan 0.000 0.431 37 N N 4.562 123.280 118.700 0.030 0.000 2.406 37 N HA 0.158 4.905 4.740 0.011 0.000 0.274 37 N C 0.955 176.295 175.510 -0.284 0.000 1.249 37 N CA 0.181 53.244 53.050 0.022 0.000 0.951 37 N CB 0.905 39.463 38.487 0.117 0.000 1.241 37 N HN 0.666 nan 8.380 nan 0.000 0.485 38 L N 3.199 123.952 121.223 -0.783 0.000 2.156 38 L HA -0.091 4.255 4.340 0.011 0.000 0.208 38 L C 1.959 178.603 176.870 -0.377 0.000 1.095 38 L CA 0.709 55.126 54.840 -0.704 0.000 0.770 38 L CB -0.051 41.405 42.059 -1.004 0.000 0.914 38 L HN 0.542 nan 8.230 nan 0.000 0.439 39 L N -0.334 120.743 121.223 -0.244 0.000 2.291 39 L HA -0.143 4.204 4.340 0.011 0.000 0.214 39 L C 2.065 178.926 176.870 -0.016 0.000 1.120 39 L CA 1.085 55.898 54.840 -0.046 0.000 0.799 39 L CB -0.218 41.895 42.059 0.090 0.000 0.925 39 L HN 0.245 nan 8.230 nan 0.000 0.446 40 K N -0.252 120.131 120.400 -0.029 0.000 2.404 40 K HA 0.154 4.481 4.320 0.011 0.000 0.194 40 K C 1.105 177.699 176.600 -0.009 0.000 1.023 40 K CA 0.544 56.830 56.287 -0.002 0.000 1.094 40 K CB 0.510 33.018 32.500 0.014 0.000 0.841 40 K HN 0.310 nan 8.250 nan 0.000 0.523 41 G N 2.269 111.033 108.800 -0.060 0.000 2.160 41 G HA2 -0.303 3.663 3.960 0.011 0.000 0.251 41 G HA3 -0.303 3.663 3.960 0.011 0.000 0.251 41 G C 0.457 175.297 174.900 -0.099 0.000 1.008 41 G CA 0.514 45.595 45.100 -0.032 0.000 0.724 41 G HN 0.451 nan 8.290 nan 0.000 0.514 42 E N -0.110 120.002 120.200 -0.147 0.000 2.204 42 E HA -0.205 4.151 4.350 0.011 0.000 0.195 42 E C 2.567 179.022 176.600 -0.241 0.000 0.990 42 E CA 1.203 57.522 56.400 -0.135 0.000 0.821 42 E CB -0.093 29.537 29.700 -0.117 0.000 0.750 42 E HN 0.842 nan 8.360 nan 0.000 0.477 43 Q N 0.686 120.227 119.800 -0.431 0.000 2.297 43 Q HA -0.209 4.137 4.340 0.011 0.000 0.208 43 Q C 1.106 177.016 176.000 -0.151 0.000 0.981 43 Q CA 1.406 56.922 55.803 -0.478 0.000 0.876 43 Q CB -0.250 28.175 28.738 -0.522 0.000 0.921 43 Q HN 0.515 nan 8.270 nan 0.000 0.446 44 H N 1.272 120.348 119.070 0.010 0.000 2.562 44 H HA 0.147 4.709 4.556 0.010 0.000 0.267 44 H C 0.938 176.298 175.328 0.053 0.000 0.959 44 H CA 0.656 56.726 56.048 0.036 0.000 1.204 44 H CB 0.163 29.926 29.762 0.002 0.000 1.430 44 H HN 0.378 nan 8.280 nan 0.000 0.545 45 S N 0.731 116.524 115.700 0.156 0.000 2.559 45 S HA -0.012 4.464 4.470 0.011 0.000 0.282 45 S C 1.372 176.041 174.600 0.115 0.000 1.336 45 S CA 0.355 58.627 58.200 0.120 0.000 1.037 45 S CB 0.692 63.953 63.200 0.102 0.000 0.853 45 S HN 0.495 nan 8.310 nan 0.000 0.523 46 D N 1.887 122.331 120.400 0.074 0.000 2.123 46 D HA -0.096 4.551 4.640 0.011 0.000 0.196 46 D C 1.897 178.218 176.300 0.035 0.000 0.992 46 D CA 2.009 56.036 54.000 0.046 0.000 0.833 46 D CB -1.621 39.197 40.800 0.029 0.000 0.954 46 D HN 0.782 nan 8.370 nan 0.000 0.455 47 T N -1.274 113.311 114.554 0.052 0.000 2.759 47 T HA -0.108 4.248 4.350 0.011 0.000 0.269 47 T C 1.841 176.561 174.700 0.034 0.000 1.042 47 T CA 1.316 63.442 62.100 0.044 0.000 1.140 47 T CB -0.435 68.474 68.868 0.069 0.000 0.864 47 T HN 0.619 nan 8.240 nan 0.000 0.455 48 Y N 1.980 122.262 120.300 -0.030 0.000 2.337 48 Y HA 0.058 4.614 4.550 0.010 0.000 0.293 48 Y C 2.599 178.451 175.900 -0.081 0.000 1.123 48 Y CA 1.345 59.403 58.100 -0.070 0.000 1.201 48 Y CB -0.547 37.882 38.460 -0.051 0.000 1.011 48 Y HN 0.144 nan 8.280 nan 0.000 0.545 49 K N -0.172 120.191 120.400 -0.061 0.000 2.103 49 K HA -0.138 4.188 4.320 0.011 0.000 0.207 49 K C 2.204 178.697 176.600 -0.179 0.000 1.048 49 K CA 1.847 58.070 56.287 -0.107 0.000 0.930 49 K CB -1.419 31.076 32.500 -0.007 0.000 0.716 49 K HN 0.429 nan 8.250 nan 0.000 0.444 50 S N 0.419 116.028 115.700 -0.152 0.000 2.400 50 S HA -0.041 4.435 4.470 0.011 0.000 0.232 50 S C 2.006 176.465 174.600 -0.234 0.000 1.025 50 S CA 1.419 59.528 58.200 -0.150 0.000 0.993 50 S CB -0.240 62.902 63.200 -0.097 0.000 0.808 50 S HN 0.474 nan 8.310 nan 0.000 0.478 51 L N 0.315 121.305 121.223 -0.388 0.000 2.084 51 L HA 0.145 4.492 4.340 0.011 0.000 0.202 51 L C 0.686 177.230 176.870 -0.544 0.000 1.074 51 L CA 0.609 55.143 54.840 -0.510 0.000 0.757 51 L CB -0.050 41.567 42.059 -0.736 0.000 0.918 51 L HN 0.149 nan 8.230 nan 0.000 0.444 52 N N -0.653 117.610 118.700 -0.728 0.000 2.491 52 N HA 0.210 4.956 4.740 0.011 0.000 0.274 52 N C -2.143 173.188 175.510 -0.298 0.000 1.023 52 N CA -2.008 50.754 53.050 -0.479 0.000 0.902 52 N CB 1.880 40.094 38.487 -0.455 0.000 1.267 52 N HN -0.192 nan 8.380 nan 0.000 0.503 53 P HA -0.010 nan 4.420 nan 0.000 0.237 53 P C 0.501 177.772 177.300 -0.047 0.000 1.178 53 P CA 0.834 63.874 63.100 -0.100 0.000 0.766 53 P CB 0.105 31.757 31.700 -0.080 0.000 0.876 54 T N -4.417 110.113 114.554 -0.039 0.000 3.100 54 T HA 0.067 4.423 4.350 0.011 0.000 0.253 54 T C 0.638 175.368 174.700 0.050 0.000 1.118 54 T CA -0.125 61.978 62.100 0.006 0.000 1.058 54 T CB -1.172 67.699 68.868 0.005 0.000 0.953 54 T HN 0.001 nan 8.240 nan 0.000 0.515 55 N N 1.844 120.588 118.700 0.073 0.000 2.725 55 N HA -0.154 4.592 4.740 0.011 0.000 0.251 55 N C -0.306 175.308 175.510 0.173 0.000 1.031 55 N CA 1.114 54.278 53.050 0.190 0.000 0.720 55 N CB -1.701 36.888 38.487 0.170 0.000 0.930 55 N HN 0.851 nan 8.380 nan 0.000 0.543 56 T N -3.916 110.771 114.554 0.222 0.000 2.916 56 T HA 0.781 5.137 4.350 0.011 0.000 0.292 56 T C 0.042 174.869 174.700 0.211 0.000 1.064 56 T CA -0.615 61.563 62.100 0.129 0.000 1.011 56 T CB 2.216 71.124 68.868 0.067 0.000 1.152 56 T HN 0.307 nan 8.240 nan 0.000 0.510 57 V N -1.276 118.699 119.914 0.102 0.000 2.715 57 V HA 0.886 5.012 4.120 0.011 0.000 0.310 57 V C -2.778 173.383 176.094 0.111 0.000 1.054 57 V CA -2.680 59.708 62.300 0.146 0.000 0.928 57 V CB 1.337 33.226 31.823 0.110 0.000 1.007 57 V HN 0.927 nan 8.190 nan 0.000 0.437 58 P HA 0.536 nan 4.420 nan 0.000 0.278 58 P C -1.278 176.124 177.300 0.169 0.000 1.258 58 P CA -0.543 62.660 63.100 0.170 0.000 0.811 58 P CB 1.947 33.735 31.700 0.146 0.000 1.063 59 L N 1.679 123.040 121.223 0.230 0.000 2.376 59 L HA 0.500 4.847 4.340 0.011 0.000 0.275 59 L C -1.360 175.628 176.870 0.198 0.000 0.987 59 L CA -0.909 54.009 54.840 0.130 0.000 0.828 59 L CB 1.433 43.493 42.059 0.001 0.000 1.249 59 L HN 0.138 nan 8.230 nan 0.000 0.409 60 L N 6.297 127.584 121.223 0.107 0.000 2.272 60 L HA 0.630 4.976 4.340 0.011 0.000 0.289 60 L C -1.034 175.893 176.870 0.094 0.000 1.032 60 L CA -0.139 54.804 54.840 0.172 0.000 0.810 60 L CB 1.570 43.738 42.059 0.182 0.000 1.205 60 L HN 0.439 nan 8.230 nan 0.000 0.422 61 V N 6.233 126.261 119.914 0.189 0.000 2.370 61 V HA 0.472 4.598 4.120 0.011 0.000 0.283 61 V C -0.274 175.894 176.094 0.122 0.000 1.023 61 V CA -0.654 61.708 62.300 0.104 0.000 0.857 61 V CB 1.626 33.550 31.823 0.170 0.000 0.985 61 V HN 0.516 nan 8.190 nan 0.000 0.443 62 V N 4.871 124.812 119.914 0.046 0.000 2.435 62 V HA 0.751 4.878 4.120 0.011 0.000 0.290 62 V C 0.235 176.322 176.094 -0.011 0.000 1.030 62 V CA -0.184 62.115 62.300 -0.003 0.000 0.881 62 V CB 1.650 33.497 31.823 0.039 0.000 0.983 62 V HN 1.023 nan 8.190 nan 0.000 0.445 63 S N 2.622 118.272 115.700 -0.083 0.000 2.806 63 S HA 0.640 5.117 4.470 0.011 0.000 0.306 63 S C 0.072 174.634 174.600 -0.063 0.000 1.167 63 S CA -0.461 57.717 58.200 -0.036 0.000 0.847 63 S CB 1.326 64.518 63.200 -0.013 0.000 1.216 63 S HN 0.929 nan 8.310 nan 0.000 0.532 64 N N -0.457 118.226 118.700 -0.028 0.000 2.735 64 N HA -0.171 4.575 4.740 0.011 0.000 0.248 64 N C -0.452 175.051 175.510 -0.012 0.000 1.083 64 N CA 1.293 54.329 53.050 -0.023 0.000 0.703 64 N CB -1.993 36.472 38.487 -0.036 0.000 1.005 64 N HN 0.855 nan 8.380 nan 0.000 0.550 65 I N -4.911 115.662 120.570 0.005 0.000 3.174 65 I HA 0.545 4.721 4.170 0.011 0.000 0.313 65 I C 0.106 176.233 176.117 0.015 0.000 1.155 65 I CA -1.308 60.005 61.300 0.023 0.000 0.977 65 I CB 1.463 39.501 38.000 0.063 0.000 1.248 65 I HN -0.056 nan 8.210 nan 0.000 0.453 66 N N 2.751 121.456 118.700 0.008 0.000 2.401 66 N HA 0.143 4.889 4.740 0.011 0.000 0.255 66 N C -0.740 174.746 175.510 -0.040 0.000 1.110 66 N CA 0.028 53.072 53.050 -0.011 0.000 0.949 66 N CB 0.199 38.678 38.487 -0.013 0.000 1.110 66 N HN 0.656 nan 8.380 nan 0.000 0.490 67 N N 2.420 121.097 118.700 -0.040 0.000 2.448 67 N HA -0.007 4.740 4.740 0.011 0.000 0.250 67 N C 0.653 176.100 175.510 -0.105 0.000 1.136 67 N CA -0.007 52.989 53.050 -0.090 0.000 0.953 67 N CB 0.281 38.764 38.487 -0.006 0.000 1.251 67 N HN 0.636 nan 8.380 nan 0.000 0.502 68 T N -0.566 113.894 114.554 -0.158 0.000 3.072 68 T HA -0.031 4.325 4.350 0.011 0.000 0.266 68 T C 1.601 176.237 174.700 -0.106 0.000 1.127 68 T CA 0.597 62.629 62.100 -0.114 0.000 1.107 68 T CB 0.050 68.851 68.868 -0.111 0.000 0.910 68 T HN 0.130 nan 8.240 nan 0.000 0.513 69 V N 0.729 120.559 119.914 -0.140 0.000 2.492 69 V HA 0.176 4.302 4.120 0.011 0.000 0.241 69 V C 1.046 177.126 176.094 -0.022 0.000 1.041 69 V CA 0.801 63.056 62.300 -0.074 0.000 1.057 69 V CB 0.037 31.818 31.823 -0.070 0.000 0.711 69 V HN 0.451 nan 8.190 nan 0.000 0.468 70 S N 0.405 116.101 115.700 -0.008 0.000 2.542 70 S HA 0.364 4.840 4.470 0.011 0.000 0.245 70 S C -2.075 172.526 174.600 0.002 0.000 1.325 70 S CA -0.763 57.443 58.200 0.009 0.000 1.176 70 S CB 1.536 64.756 63.200 0.034 0.000 1.045 70 S HN 0.186 nan 8.310 nan 0.000 0.481 71 P HA -0.141 nan 4.420 nan 0.000 0.218 71 P C 1.622 178.922 177.300 -0.000 0.000 1.148 71 P CA 1.044 64.139 63.100 -0.009 0.000 0.822 71 P CB 0.051 31.744 31.700 -0.011 0.000 0.784 72 S N -2.471 113.231 115.700 0.003 0.000 2.561 72 S HA 0.033 4.509 4.470 0.011 0.000 0.225 72 S C 1.115 175.722 174.600 0.011 0.000 0.977 72 S CA -0.065 58.139 58.200 0.006 0.000 0.926 72 S CB -0.839 62.363 63.200 0.005 0.000 0.769 72 S HN 0.001 nan 8.310 nan 0.000 0.533 73 S N 0.406 116.116 115.700 0.018 0.000 2.537 73 S HA 0.663 5.140 4.470 0.011 0.000 0.275 73 S C 1.129 175.746 174.600 0.029 0.000 1.272 73 S CA -0.175 58.041 58.200 0.026 0.000 1.050 73 S CB 1.057 64.283 63.200 0.042 0.000 0.961 73 S HN 0.520 nan 8.310 nan 0.000 0.496 74 A N 3.892 126.728 122.820 0.026 0.000 2.066 74 A HA 0.209 4.535 4.320 0.011 0.000 0.218 74 A C 1.077 178.682 177.584 0.035 0.000 1.157 74 A CA 1.022 53.074 52.037 0.025 0.000 0.670 74 A CB -0.457 18.555 19.000 0.020 0.000 0.804 74 A HN 1.047 nan 8.150 nan 0.000 0.453 75 S N -2.566 113.165 115.700 0.050 0.000 2.704 75 S HA 0.756 5.233 4.470 0.011 0.000 0.296 75 S C -1.015 173.669 174.600 0.141 0.000 1.138 75 S CA -0.752 57.491 58.200 0.071 0.000 0.875 75 S CB 1.462 64.690 63.200 0.046 0.000 1.151 75 S HN 0.609 nan 8.310 nan 0.000 0.500 76 F N 1.970 121.889 119.950 -0.051 0.000 2.547 76 F HA 0.710 5.244 4.527 0.011 0.000 0.316 76 F C -0.489 175.263 175.800 -0.080 0.000 1.121 76 F CA -0.574 57.381 58.000 -0.075 0.000 0.911 76 F CB 2.086 41.020 39.000 -0.110 0.000 1.179 76 F HN 0.919 nan 8.300 nan 0.000 0.443 77 S N 6.291 121.558 115.700 -0.722 0.000 2.501 77 S HA 0.826 5.303 4.470 0.011 0.000 0.301 77 S C -0.890 173.174 174.600 -0.894 0.000 1.096 77 S CA -0.674 57.151 58.200 -0.624 0.000 1.063 77 S CB 1.502 64.499 63.200 -0.338 0.000 1.042 77 S HN 0.564 nan 8.310 nan 0.000 0.494 78 I N 2.651 122.890 120.570 -0.552 0.000 2.448 78 I HA 0.389 4.565 4.170 0.011 0.000 0.281 78 I C 0.979 176.980 176.117 -0.192 0.000 1.027 78 I CA -0.866 60.192 61.300 -0.403 0.000 1.111 78 I CB 1.680 39.498 38.000 -0.303 0.000 1.236 78 I HN 0.980 nan 8.210 nan 0.000 0.452 79 G N 5.156 113.860 108.800 -0.161 0.000 3.141 79 G HA2 0.119 4.085 3.960 0.011 0.000 0.218 79 G HA3 0.119 4.085 3.960 0.011 0.000 0.218 79 G C 0.432 175.308 174.900 -0.040 0.000 1.170 79 G CA 0.126 45.169 45.100 -0.094 0.000 0.769 79 G HN 0.455 nan 8.290 nan 0.000 0.546 80 Q N 0.173 119.953 119.800 -0.034 0.000 2.337 80 Q HA 0.232 4.578 4.340 0.011 0.000 0.270 80 Q C 0.958 176.956 176.000 -0.005 0.000 1.043 80 Q CA -0.219 55.578 55.803 -0.011 0.000 0.794 80 Q CB 1.985 30.717 28.738 -0.009 0.000 1.281 80 Q HN 0.276 nan 8.270 nan 0.000 0.446 81 S N 2.120 117.821 115.700 0.002 0.000 2.383 81 S HA -0.136 4.340 4.470 0.011 0.000 0.229 81 S C 1.668 176.258 174.600 -0.017 0.000 1.030 81 S CA 1.023 59.221 58.200 -0.004 0.000 1.002 81 S CB -0.152 63.048 63.200 0.001 0.000 0.829 81 S HN 0.636 nan 8.310 nan 0.000 0.467 82 L N 1.242 122.457 121.223 -0.014 0.000 2.109 82 L HA 0.030 4.377 4.340 0.011 0.000 0.207 82 L C 3.217 180.088 176.870 0.002 0.000 1.086 82 L CA 1.068 55.898 54.840 -0.017 0.000 0.760 82 L CB -0.979 41.070 42.059 -0.018 0.000 0.910 82 L HN 0.465 nan 8.230 nan 0.000 0.437 83 A N 0.375 123.204 122.820 0.016 0.000 1.902 83 A HA -0.156 4.170 4.320 0.011 0.000 0.217 83 A C 2.561 180.192 177.584 0.078 0.000 1.181 83 A CA 1.742 53.808 52.037 0.049 0.000 0.623 83 A CB -0.605 18.422 19.000 0.044 0.000 0.818 83 A HN 0.390 nan 8.150 nan 0.000 0.443 84 A N -0.157 122.687 122.820 0.041 0.000 1.877 84 A HA -0.039 4.287 4.320 0.011 0.000 0.216 84 A C 2.170 179.768 177.584 0.025 0.000 1.186 84 A CA 1.481 53.551 52.037 0.054 0.000 0.620 84 A CB -0.662 18.342 19.000 0.006 0.000 0.822 84 A HN 0.472 nan 8.150 nan 0.000 0.443 85 L N -0.341 120.853 121.223 -0.048 0.000 2.012 85 L HA -0.234 4.112 4.340 0.011 0.000 0.210 85 L C 2.648 179.483 176.870 -0.059 0.000 1.073 85 L CA 1.732 56.509 54.840 -0.105 0.000 0.748 85 L CB -0.690 41.306 42.059 -0.104 0.000 0.891 85 L HN 0.444 nan 8.230 nan 0.000 0.431 86 E N -0.768 119.431 120.200 -0.002 0.000 2.150 86 E HA -0.253 4.104 4.350 0.011 0.000 0.193 86 E C 2.024 178.651 176.600 0.044 0.000 0.985 86 E CA 1.274 57.681 56.400 0.011 0.000 0.814 86 E CB -0.251 29.467 29.700 0.029 0.000 0.752 86 E HN 0.527 nan 8.360 nan 0.000 0.466 87 Y N 1.929 122.233 120.300 0.006 0.000 2.181 87 Y HA -0.173 4.383 4.550 0.011 0.000 0.288 87 Y C 2.153 178.077 175.900 0.040 0.000 1.146 87 Y CA 1.239 59.376 58.100 0.061 0.000 1.164 87 Y CB -0.297 38.249 38.460 0.143 0.000 0.982 87 Y HN -0.089 nan 8.280 nan 0.000 0.515 88 L N 0.021 121.213 121.223 -0.050 0.000 2.081 88 L HA -0.246 4.101 4.340 0.011 0.000 0.212 88 L C 2.415 179.169 176.870 -0.192 0.000 1.080 88 L CA 1.594 56.319 54.840 -0.192 0.000 0.754 88 L CB -0.637 41.227 42.059 -0.325 0.000 0.893 88 L HN 0.280 nan 8.230 nan 0.000 0.433 89 E N 0.283 120.393 120.200 -0.150 0.000 2.072 89 E HA -0.176 4.180 4.350 0.011 0.000 0.191 89 E C 2.015 178.542 176.600 -0.122 0.000 0.985 89 E CA 1.177 57.507 56.400 -0.117 0.000 0.801 89 E CB -0.075 29.575 29.700 -0.084 0.000 0.750 89 E HN 0.609 nan 8.360 nan 0.000 0.452 90 E N 0.279 120.387 120.200 -0.153 0.000 2.250 90 E HA 0.077 4.434 4.350 0.011 0.000 0.192 90 E C 1.731 178.205 176.600 -0.210 0.000 0.986 90 E CA 0.593 56.908 56.400 -0.142 0.000 0.849 90 E CB 0.183 29.832 29.700 -0.086 0.000 0.797 90 E HN 0.126 nan 8.360 nan 0.000 0.482 91 A N 0.646 123.228 122.820 -0.397 0.000 2.178 91 A HA 0.128 4.454 4.320 0.011 0.000 0.211 91 A C 1.203 178.688 177.584 -0.166 0.000 1.157 91 A CA 0.275 52.073 52.037 -0.398 0.000 0.780 91 A CB 0.217 18.671 19.000 -0.909 0.000 0.828 91 A HN 0.089 nan 8.150 nan 0.000 0.476 92 L N 0.459 121.607 121.223 -0.125 0.000 2.839 92 L HA 0.244 4.590 4.340 0.011 0.000 0.259 92 L C -1.802 175.043 176.870 -0.042 0.000 1.369 92 L CA -1.115 53.702 54.840 -0.038 0.000 0.845 92 L CB 1.390 43.453 42.059 0.007 0.000 1.181 92 L HN 0.096 nan 8.230 nan 0.000 0.529 93 P HA -0.135 nan 4.420 nan 0.000 0.225 93 P C 1.248 178.535 177.300 -0.022 0.000 1.148 93 P CA 1.195 64.273 63.100 -0.037 0.000 0.779 93 P CB 0.033 31.713 31.700 -0.033 0.000 0.780 94 T N -5.228 109.320 114.554 -0.011 0.000 3.086 94 T HA 0.022 4.378 4.350 0.011 0.000 0.250 94 T C 0.937 175.638 174.700 0.001 0.000 1.074 94 T CA -0.465 61.634 62.100 -0.003 0.000 0.988 94 T CB -0.799 68.071 68.868 0.004 0.000 0.988 94 T HN -0.013 nan 8.240 nan 0.000 0.530 95 N N 1.430 120.129 118.700 -0.002 0.000 2.293 95 N HA 0.022 4.768 4.740 0.011 0.000 0.253 95 N C 1.366 176.873 175.510 -0.005 0.000 1.248 95 N CA 0.604 53.655 53.050 0.001 0.000 0.845 95 N CB 0.885 39.366 38.487 -0.010 0.000 1.073 95 N HN 0.389 nan 8.380 nan 0.000 0.464 96 A N 4.551 127.372 122.820 0.003 0.000 2.172 96 A HA -0.080 4.246 4.320 0.011 0.000 0.216 96 A C 1.319 178.898 177.584 -0.008 0.000 1.154 96 A CA 0.861 52.898 52.037 0.001 0.000 0.701 96 A CB 0.047 19.052 19.000 0.009 0.000 0.789 96 A HN 0.732 nan 8.150 nan 0.000 0.465 97 R N 0.739 121.229 120.500 -0.017 0.000 2.494 97 R HA 0.243 4.590 4.340 0.011 0.000 0.284 97 R C -3.086 173.186 176.300 -0.047 0.000 1.525 97 R CA -2.023 54.059 56.100 -0.030 0.000 1.460 97 R CB 0.988 31.269 30.300 -0.031 0.000 1.134 97 R HN 0.112 nan 8.270 nan 0.000 0.592 98 P HA -0.005 nan 4.420 nan 0.000 0.268 98 P C 0.201 177.461 177.300 -0.066 0.000 1.204 98 P CA 0.100 63.168 63.100 -0.054 0.000 0.768 98 P CB 0.989 32.665 31.700 -0.041 0.000 0.842 99 L N 1.918 123.094 121.223 -0.078 0.000 2.667 99 L HA 0.267 4.613 4.340 0.011 0.000 0.232 99 L C 0.613 177.439 176.870 -0.072 0.000 1.138 99 L CA 0.121 54.907 54.840 -0.089 0.000 0.921 99 L CB -0.110 41.883 42.059 -0.109 0.000 1.180 99 L HN 0.277 nan 8.230 nan 0.000 0.487 100 L N -0.484 120.705 121.223 -0.056 0.000 2.341 100 L HA 0.527 4.874 4.340 0.011 0.000 0.267 100 L C -2.189 174.663 176.870 -0.030 0.000 1.009 100 L CA -1.989 52.827 54.840 -0.040 0.000 0.819 100 L CB 1.689 43.728 42.059 -0.033 0.000 1.323 100 L HN -0.214 nan 8.230 nan 0.000 0.425 101 P HA 0.022 nan 4.420 nan 0.000 0.267 101 P C -2.481 174.811 177.300 -0.013 0.000 1.195 101 P CA -0.590 62.502 63.100 -0.013 0.000 0.773 101 P CB -0.377 31.320 31.700 -0.006 0.000 0.837 102 P HA -0.001 nan 4.420 nan 0.000 0.269 102 P C 0.840 178.135 177.300 -0.008 0.000 1.215 102 P CA -0.060 63.034 63.100 -0.011 0.000 0.780 102 P CB 0.519 32.214 31.700 -0.009 0.000 0.898 103 I N 2.301 122.866 120.570 -0.008 0.000 2.657 103 I HA -0.241 3.936 4.170 0.011 0.000 0.261 103 I C 1.857 177.973 176.117 -0.003 0.000 1.212 103 I CA 1.714 63.011 61.300 -0.006 0.000 1.453 103 I CB -0.591 37.405 38.000 -0.008 0.000 1.092 103 I HN 0.326 nan 8.210 nan 0.000 0.452 104 S N -0.303 115.396 115.700 -0.003 0.000 2.603 104 S HA -0.008 4.469 4.470 0.011 0.000 0.229 104 S C 1.120 175.720 174.600 0.001 0.000 0.972 104 S CA 0.264 58.464 58.200 -0.001 0.000 0.935 104 S CB -0.610 62.588 63.200 -0.002 0.000 0.769 104 S HN 0.539 nan 8.310 nan 0.000 0.536 105 N N 1.654 120.355 118.700 0.002 0.000 2.844 105 N HA 0.388 5.134 4.740 0.011 0.000 0.268 105 N C -2.600 172.919 175.510 0.014 0.000 1.574 105 N CA -2.184 50.869 53.050 0.006 0.000 0.838 105 N CB 1.245 39.732 38.487 0.001 0.000 1.177 105 N HN 0.016 nan 8.380 nan 0.000 0.495 106 P HA -0.055 nan 4.420 nan 0.000 0.221 106 P C 1.475 178.801 177.300 0.043 0.000 1.150 106 P CA 0.503 63.615 63.100 0.021 0.000 0.800 106 P CB 0.701 32.410 31.700 0.014 0.000 0.787 107 V N 0.558 120.506 119.914 0.056 0.000 2.261 107 V HA -0.266 3.860 4.120 0.011 0.000 0.246 107 V C 2.499 178.710 176.094 0.195 0.000 1.047 107 V CA 2.387 64.756 62.300 0.116 0.000 1.015 107 V CB -1.739 30.145 31.823 0.101 0.000 0.642 107 V HN 0.106 nan 8.190 nan 0.000 0.446 108 A N -0.070 122.803 122.820 0.088 0.000 1.902 108 A HA -0.230 4.096 4.320 0.011 0.000 0.217 108 A C 2.350 179.986 177.584 0.087 0.000 1.181 108 A CA 1.879 53.948 52.037 0.054 0.000 0.623 108 A CB -0.508 18.486 19.000 -0.009 0.000 0.818 108 A HN 0.527 nan 8.150 nan 0.000 0.443 109 R N -0.422 120.112 120.500 0.056 0.000 2.091 109 R HA -0.107 4.240 4.340 0.011 0.000 0.238 109 R C 2.444 178.769 176.300 0.042 0.000 1.136 109 R CA 1.304 57.425 56.100 0.035 0.000 0.959 109 R CB -0.498 29.811 30.300 0.015 0.000 0.856 109 R HN 0.513 nan 8.270 nan 0.000 0.437 110 A N 0.440 123.292 122.820 0.052 0.000 1.933 110 A HA -0.190 4.137 4.320 0.011 0.000 0.218 110 A C 1.661 179.234 177.584 -0.018 0.000 1.175 110 A CA 1.544 53.583 52.037 0.004 0.000 0.628 110 A CB -0.604 18.383 19.000 -0.022 0.000 0.814 110 A HN 0.332 nan 8.150 nan 0.000 0.444 111 H N -0.884 118.175 119.070 -0.019 0.000 2.321 111 H HA -0.076 4.487 4.556 0.012 0.000 0.300 111 H C 2.121 177.433 175.328 -0.027 0.000 1.087 111 H CA 1.773 57.809 56.048 -0.020 0.000 1.319 111 H CB -0.252 29.503 29.762 -0.013 0.000 1.379 111 H HN 0.226 nan 8.280 nan 0.000 0.501 112 V N 0.749 120.726 119.914 0.104 0.000 2.255 112 V HA -0.277 3.850 4.120 0.011 0.000 0.247 112 V C 2.330 178.421 176.094 -0.005 0.000 1.051 112 V CA 1.984 64.304 62.300 0.034 0.000 1.018 112 V CB -0.362 31.469 31.823 0.013 0.000 0.641 112 V HN 0.406 nan 8.190 nan 0.000 0.445 113 R N -0.394 120.099 120.500 -0.011 0.000 2.120 113 R HA -0.137 4.209 4.340 0.011 0.000 0.234 113 R C 2.353 178.625 176.300 -0.047 0.000 1.123 113 R CA 1.846 57.928 56.100 -0.031 0.000 0.975 113 R CB -0.727 29.557 30.300 -0.028 0.000 0.866 113 R HN 0.537 nan 8.270 nan 0.000 0.446 114 T N 1.524 116.045 114.554 -0.056 0.000 2.708 114 T HA -0.098 4.259 4.350 0.011 0.000 0.266 114 T C 1.948 176.600 174.700 -0.079 0.000 1.037 114 T CA 1.217 63.270 62.100 -0.077 0.000 1.146 114 T CB -0.161 68.641 68.868 -0.110 0.000 0.865 114 T HN 0.150 nan 8.240 nan 0.000 0.435 115 I N 0.925 121.455 120.570 -0.067 0.000 2.163 115 I HA -0.212 3.964 4.170 0.011 0.000 0.243 115 I C 2.708 178.759 176.117 -0.110 0.000 1.085 115 I CA 0.907 62.153 61.300 -0.090 0.000 1.347 115 I CB -0.594 37.368 38.000 -0.064 0.000 1.044 115 I HN 0.324 nan 8.210 nan 0.000 0.408 116 C N 0.801 120.051 119.300 -0.084 0.000 2.413 116 C HA -0.180 4.287 4.460 0.011 0.000 0.276 116 C C 2.519 177.456 174.990 -0.088 0.000 1.248 116 C CA 1.437 60.404 59.018 -0.085 0.000 1.742 116 C CB -1.796 25.905 27.740 -0.063 0.000 2.017 116 C HN 0.563 nan 8.230 nan 0.000 0.481 117 N N 0.739 119.391 118.700 -0.080 0.000 2.216 117 N HA -0.003 4.744 4.740 0.011 0.000 0.183 117 N C 1.538 176.993 175.510 -0.092 0.000 1.017 117 N CA 0.953 53.959 53.050 -0.074 0.000 0.861 117 N CB -0.163 38.286 38.487 -0.063 0.000 0.986 117 N HN 0.474 nan 8.380 nan 0.000 0.428 118 I N 1.132 121.633 120.570 -0.116 0.000 2.163 118 I HA -0.278 3.899 4.170 0.011 0.000 0.243 118 I C 1.986 178.002 176.117 -0.169 0.000 1.085 118 I CA 1.249 62.464 61.300 -0.143 0.000 1.347 118 I CB -0.208 37.685 38.000 -0.177 0.000 1.044 118 I HN 0.139 nan 8.210 nan 0.000 0.408 119 I N 0.467 120.920 120.570 -0.195 0.000 2.163 119 I HA -0.234 3.943 4.170 0.011 0.000 0.240 119 I C 2.638 178.685 176.117 -0.118 0.000 1.081 119 I CA 1.439 62.617 61.300 -0.205 0.000 1.353 119 I CB -0.392 37.475 38.000 -0.222 0.000 1.054 119 I HN 0.152 nan 8.210 nan 0.000 0.407 120 A N -0.815 121.950 122.820 -0.091 0.000 2.067 120 A HA -0.104 4.223 4.320 0.011 0.000 0.217 120 A C 2.232 179.790 177.584 -0.042 0.000 1.156 120 A CA 1.081 53.085 52.037 -0.056 0.000 0.683 120 A CB -0.695 18.277 19.000 -0.048 0.000 0.808 120 A HN 0.535 nan 8.150 nan 0.000 0.455 121 C N -1.234 118.035 119.300 -0.051 0.000 2.520 121 C HA 0.137 4.604 4.460 0.011 0.000 0.291 121 C C 1.689 176.656 174.990 -0.039 0.000 1.364 121 C CA 0.619 59.614 59.018 -0.038 0.000 1.781 121 C CB -0.472 27.244 27.740 -0.041 0.000 2.171 121 C HN 0.568 nan 8.230 nan 0.000 0.516 122 D N 0.266 120.629 120.400 -0.060 0.000 2.389 122 D HA 0.122 4.769 4.640 0.011 0.000 0.206 122 D C 1.726 177.990 176.300 -0.061 0.000 1.055 122 D CA 0.599 54.562 54.000 -0.062 0.000 0.856 122 D CB 0.356 41.109 40.800 -0.079 0.000 0.957 122 D HN 0.296 nan 8.370 nan 0.000 0.509 123 V N 0.112 119.988 119.914 -0.063 0.000 3.001 123 V HA -0.030 4.096 4.120 0.011 0.000 0.228 123 V C 2.136 178.231 176.094 0.001 0.000 1.204 123 V CA 0.194 62.471 62.300 -0.039 0.000 1.247 123 V CB -0.061 31.718 31.823 -0.074 0.000 1.093 123 V HN -0.009 nan 8.190 nan 0.000 0.504 124 Q N 0.711 120.506 119.800 -0.009 0.000 2.061 124 Q HA -0.174 4.173 4.340 0.011 0.000 0.204 124 Q C -0.207 175.813 176.000 0.033 0.000 0.984 124 Q CA 2.510 58.322 55.803 0.014 0.000 0.846 124 Q CB -1.314 27.425 28.738 0.002 0.000 0.902 124 Q HN 0.436 nan 8.270 nan 0.000 0.421 125 P HA -0.094 nan 4.420 nan 0.000 0.221 125 P C 1.280 178.630 177.300 0.084 0.000 1.150 125 P CA 1.562 64.688 63.100 0.044 0.000 0.800 125 P CB -0.169 31.549 31.700 0.031 0.000 0.787 126 V N -4.013 115.962 119.914 0.102 0.000 3.649 126 V HA 0.117 4.244 4.120 0.011 0.000 0.275 126 V C 1.204 177.486 176.094 0.313 0.000 1.281 126 V CA 1.489 63.912 62.300 0.204 0.000 1.143 126 V CB -1.481 30.423 31.823 0.134 0.000 0.892 126 V HN 0.171 nan 8.190 nan 0.000 0.441 127 T N -1.798 112.869 114.554 0.189 0.000 3.170 127 T HA 0.258 4.614 4.350 0.011 0.000 0.288 127 T C 0.513 175.276 174.700 0.105 0.000 0.992 127 T CA 0.024 62.240 62.100 0.192 0.000 0.909 127 T CB -0.501 68.449 68.868 0.136 0.000 1.133 127 T HN 0.635 nan 8.240 nan 0.000 0.530 128 N N 1.234 119.980 118.700 0.077 0.000 2.364 128 N HA 0.206 4.952 4.740 0.011 0.000 0.264 128 N C 1.128 176.645 175.510 0.011 0.000 1.263 128 N CA -0.943 52.127 53.050 0.033 0.000 0.959 128 N CB 0.339 38.841 38.487 0.024 0.000 1.204 128 N HN 0.021 nan 8.380 nan 0.000 0.550 129 L N -0.119 121.098 121.223 -0.010 0.000 2.012 129 L HA -0.085 4.261 4.340 0.011 0.000 0.210 129 L C 2.360 179.217 176.870 -0.023 0.000 1.073 129 L CA 1.919 56.745 54.840 -0.024 0.000 0.748 129 L CB -0.909 41.126 42.059 -0.041 0.000 0.891 129 L HN 0.830 nan 8.230 nan 0.000 0.431 130 K N -0.715 119.681 120.400 -0.007 0.000 2.063 130 K HA -0.196 4.131 4.320 0.011 0.000 0.208 130 K C 1.967 178.544 176.600 -0.039 0.000 1.048 130 K CA 1.789 58.076 56.287 -0.001 0.000 0.928 130 K CB -0.092 32.423 32.500 0.025 0.000 0.713 130 K HN 0.328 nan 8.250 nan 0.000 0.442 131 I N 1.473 122.022 120.570 -0.035 0.000 2.353 131 I HA -0.187 3.990 4.170 0.011 0.000 0.248 131 I C 2.314 178.298 176.117 -0.221 0.000 1.119 131 I CA 1.265 62.515 61.300 -0.083 0.000 1.417 131 I CB -1.142 36.880 38.000 0.036 0.000 1.078 131 I HN 0.335 nan 8.210 nan 0.000 0.421 132 Q N 0.770 120.477 119.800 -0.155 0.000 2.096 132 Q HA -0.219 4.127 4.340 0.011 0.000 0.204 132 Q C 2.195 178.079 176.000 -0.194 0.000 0.982 132 Q CA 1.502 57.186 55.803 -0.198 0.000 0.850 132 Q CB -0.065 28.623 28.738 -0.082 0.000 0.901 132 Q HN 0.496 nan 8.270 nan 0.000 0.422 133 K N 0.693 121.015 120.400 -0.130 0.000 2.057 133 K HA -0.130 4.196 4.320 0.011 0.000 0.207 133 K C 2.035 178.549 176.600 -0.142 0.000 1.049 133 K CA 1.035 57.256 56.287 -0.110 0.000 0.931 133 K CB -0.015 32.445 32.500 -0.067 0.000 0.714 133 K HN 0.084 nan 8.250 nan 0.000 0.440 134 K N 0.611 120.910 120.400 -0.168 0.000 2.103 134 K HA -0.123 4.204 4.320 0.011 0.000 0.207 134 K C 2.097 178.539 176.600 -0.263 0.000 1.048 134 K CA 1.259 57.435 56.287 -0.184 0.000 0.930 134 K CB -0.138 32.258 32.500 -0.173 0.000 0.716 134 K HN -0.037 nan 8.250 nan 0.000 0.444 135 V N 1.824 121.488 119.914 -0.417 0.000 2.295 135 V HA -0.278 3.849 4.120 0.011 0.000 0.246 135 V C 2.766 178.699 176.094 -0.269 0.000 1.049 135 V CA 2.495 64.491 62.300 -0.507 0.000 1.024 135 V CB -0.810 30.502 31.823 -0.851 0.000 0.648 135 V HN 0.447 nan 8.190 nan 0.000 0.447 136 K N 0.262 120.538 120.400 -0.206 0.000 2.103 136 K HA -0.081 4.245 4.320 0.011 0.000 0.207 136 K C 2.163 178.705 176.600 -0.097 0.000 1.048 136 K CA 1.866 58.080 56.287 -0.121 0.000 0.930 136 K CB -1.215 31.229 32.500 -0.093 0.000 0.716 136 K HN 0.629 nan 8.250 nan 0.000 0.444 137 A N 0.263 123.019 122.820 -0.107 0.000 2.066 137 A HA 0.204 4.530 4.320 0.011 0.000 0.218 137 A C 2.131 179.672 177.584 -0.071 0.000 1.157 137 A CA 1.077 53.066 52.037 -0.080 0.000 0.670 137 A CB -0.132 18.820 19.000 -0.081 0.000 0.804 137 A HN 0.429 nan 8.150 nan 0.000 0.453 138 L N -0.874 120.296 121.223 -0.089 0.000 2.591 138 L HA 0.044 4.391 4.340 0.011 0.000 0.228 138 L C -0.129 176.714 176.870 -0.046 0.000 1.133 138 L CA 0.200 55.001 54.840 -0.065 0.000 0.880 138 L CB -0.229 41.782 42.059 -0.079 0.000 1.033 138 L HN 0.358 nan 8.230 nan 0.000 0.450 139 D N -0.540 119.830 120.400 -0.050 0.000 3.068 139 D HA -0.126 4.521 4.640 0.011 0.000 0.218 139 D C 0.700 176.988 176.300 -0.021 0.000 1.145 139 D CA 0.905 54.887 54.000 -0.031 0.000 0.896 139 D CB -1.162 39.628 40.800 -0.017 0.000 1.105 139 D HN 0.473 nan 8.370 nan 0.000 0.423 140 G N 0.010 108.788 108.800 -0.037 0.000 2.535 140 G HA2 0.377 4.344 3.960 0.011 0.000 0.303 140 G HA3 0.377 4.344 3.960 0.011 0.000 0.303 140 G C -0.468 174.424 174.900 -0.013 0.000 1.237 140 G CA -0.216 44.879 45.100 -0.008 0.000 0.986 140 G HN 0.038 nan 8.290 nan 0.000 0.494 141 D N 0.225 120.645 120.400 0.033 0.000 2.396 141 D HA 0.254 4.900 4.640 0.011 0.000 0.225 141 D C -1.173 175.163 176.300 0.060 0.000 1.121 141 D CA -2.035 51.988 54.000 0.038 0.000 0.853 141 D CB 1.934 42.770 40.800 0.060 0.000 1.043 141 D HN -0.001 nan 8.370 nan 0.000 0.500 142 P HA -0.106 nan 4.420 nan 0.000 0.220 142 P C 1.166 178.528 177.300 0.103 0.000 1.148 142 P CA 0.827 63.915 63.100 -0.019 0.000 0.803 142 P CB 0.424 32.076 31.700 -0.080 0.000 0.782 143 T N -0.078 114.526 114.554 0.082 0.000 2.770 143 T HA -0.040 4.317 4.350 0.011 0.000 0.263 143 T C 2.017 176.784 174.700 0.112 0.000 1.039 143 T CA 1.055 63.205 62.100 0.084 0.000 1.142 143 T CB -0.799 68.100 68.868 0.050 0.000 0.868 143 T HN -0.110 nan 8.240 nan 0.000 0.435 144 V N 1.274 121.259 119.914 0.119 0.000 2.307 144 V HA -0.132 3.994 4.120 0.011 0.000 0.245 144 V C 2.136 178.329 176.094 0.165 0.000 1.045 144 V CA 1.319 63.688 62.300 0.115 0.000 1.024 144 V CB -0.691 31.190 31.823 0.096 0.000 0.651 144 V HN 0.666 nan 8.190 nan 0.000 0.449 145 W N 1.388 122.692 121.300 0.007 0.000 2.302 145 W HA -0.271 4.390 4.660 0.001 0.000 0.320 145 W C 2.395 178.920 176.519 0.009 0.000 1.241 145 W CA 2.518 59.867 57.345 0.008 0.000 1.264 145 W CB -0.734 28.728 29.460 0.005 0.000 1.154 145 W HN 0.338 nan 8.180 nan 0.000 0.483 146 S N 0.396 116.322 115.700 0.376 0.000 2.368 146 S HA -0.174 4.302 4.470 0.011 0.000 0.224 146 S C 1.938 176.590 174.600 0.087 0.000 1.029 146 S CA 1.410 59.751 58.200 0.235 0.000 0.988 146 S CB -0.510 62.819 63.200 0.216 0.000 0.838 146 S HN 0.308 nan 8.310 nan 0.000 0.462 147 R N 1.318 121.864 120.500 0.076 0.000 2.083 147 R HA -0.151 4.195 4.340 0.011 0.000 0.237 147 R C 1.391 177.705 176.300 0.023 0.000 1.137 147 R CA 1.881 58.005 56.100 0.041 0.000 0.951 147 R CB -0.388 29.935 30.300 0.038 0.000 0.851 147 R HN 0.265 nan 8.270 nan 0.000 0.434 148 D N 0.585 120.985 120.400 -0.000 0.000 2.123 148 D HA -0.168 4.479 4.640 0.011 0.000 0.196 148 D C 2.022 178.286 176.300 -0.060 0.000 0.992 148 D CA 1.209 55.190 54.000 -0.032 0.000 0.833 148 D CB -0.194 40.565 40.800 -0.069 0.000 0.954 148 D HN 0.287 nan 8.370 nan 0.000 0.455 149 L N 0.499 121.650 121.223 -0.120 0.000 2.109 149 L HA -0.055 4.292 4.340 0.011 0.000 0.207 149 L C 2.523 179.376 176.870 -0.028 0.000 1.086 149 L CA 0.941 55.704 54.840 -0.129 0.000 0.760 149 L CB -0.353 41.570 42.059 -0.227 0.000 0.910 149 L HN -0.042 nan 8.230 nan 0.000 0.437 150 A N -0.301 122.534 122.820 0.025 0.000 1.902 150 A HA -0.196 4.130 4.320 0.011 0.000 0.217 150 A C 2.371 180.043 177.584 0.146 0.000 1.181 150 A CA 2.297 54.401 52.037 0.112 0.000 0.623 150 A CB -0.953 18.105 19.000 0.097 0.000 0.818 150 A HN 0.367 nan 8.150 nan 0.000 0.443 151 T N -0.341 114.279 114.554 0.110 0.000 2.720 151 T HA -0.237 4.119 4.350 0.011 0.000 0.268 151 T C 2.079 176.903 174.700 0.207 0.000 1.037 151 T CA 1.805 64.038 62.100 0.222 0.000 1.144 151 T CB -0.266 68.721 68.868 0.199 0.000 0.864 151 T HN 0.694 nan 8.240 nan 0.000 0.444 152 Q N 0.398 120.253 119.800 0.093 0.000 2.046 152 Q HA -0.070 4.277 4.340 0.011 0.000 0.200 152 Q C 2.601 178.603 176.000 0.004 0.000 0.975 152 Q CA 1.712 57.545 55.803 0.050 0.000 0.836 152 Q CB -0.587 28.145 28.738 -0.010 0.000 0.896 152 Q HN 0.547 nan 8.270 nan 0.000 0.428 153 G N -0.161 108.618 108.800 -0.035 0.000 2.421 153 G HA2 -0.257 3.710 3.960 0.011 0.000 0.216 153 G HA3 -0.257 3.710 3.960 0.011 0.000 0.216 153 G C 1.035 175.787 174.900 -0.246 0.000 1.171 153 G CA 0.659 45.684 45.100 -0.125 0.000 0.775 153 G HN 0.377 nan 8.290 nan 0.000 0.543 154 F N 1.860 121.563 119.950 -0.410 0.000 2.269 154 F HA 0.046 4.578 4.527 0.008 0.000 0.301 154 F C 2.815 178.190 175.800 -0.709 0.000 1.082 154 F CA 0.852 58.381 58.000 -0.786 0.000 1.360 154 F CB -0.383 37.742 39.000 -1.460 0.000 1.041 154 F HN 0.186 nan 8.300 nan 0.000 0.512 155 G N -0.309 108.409 108.800 -0.137 0.000 2.446 155 G HA2 -0.283 3.684 3.960 0.011 0.000 0.217 155 G HA3 -0.283 3.684 3.960 0.011 0.000 0.217 155 G C 1.924 176.852 174.900 0.046 0.000 1.168 155 G CA 0.927 46.139 45.100 0.187 0.000 0.771 155 G HN 0.453 nan 8.290 nan 0.000 0.551 156 A N -0.031 122.763 122.820 -0.044 0.000 1.902 156 A HA 0.090 4.417 4.320 0.011 0.000 0.217 156 A C 2.620 180.150 177.584 -0.091 0.000 1.181 156 A CA 1.844 53.843 52.037 -0.063 0.000 0.623 156 A CB -0.626 18.321 19.000 -0.088 0.000 0.818 156 A HN 0.278 nan 8.150 nan 0.000 0.443 157 V N 0.090 119.895 119.914 -0.181 0.000 2.332 157 V HA -0.266 3.860 4.120 0.011 0.000 0.248 157 V C 2.606 178.660 176.094 -0.067 0.000 1.055 157 V CA 2.488 64.674 62.300 -0.190 0.000 1.038 157 V CB -0.733 30.858 31.823 -0.387 0.000 0.651 157 V HN 0.743 nan 8.190 nan 0.000 0.450 158 E N 0.606 120.800 120.200 -0.010 0.000 2.077 158 E HA -0.218 4.139 4.350 0.011 0.000 0.193 158 E C 2.164 178.812 176.600 0.081 0.000 0.989 158 E CA 1.558 58.022 56.400 0.106 0.000 0.800 158 E CB -0.243 29.627 29.700 0.283 0.000 0.746 158 E HN 0.527 nan 8.360 nan 0.000 0.452 159 K N -0.136 120.300 120.400 0.060 0.000 2.097 159 K HA -0.081 4.246 4.320 0.011 0.000 0.206 159 K C 2.155 178.778 176.600 0.039 0.000 1.049 159 K CA 1.273 57.589 56.287 0.047 0.000 0.933 159 K CB -0.153 32.367 32.500 0.033 0.000 0.717 159 K HN 0.214 nan 8.250 nan 0.000 0.442 160 L N 0.803 122.040 121.223 0.024 0.000 2.056 160 L HA -0.162 4.184 4.340 0.011 0.000 0.207 160 L C 2.219 179.127 176.870 0.062 0.000 1.078 160 L CA 1.127 55.992 54.840 0.042 0.000 0.749 160 L CB -0.497 41.571 42.059 0.014 0.000 0.901 160 L HN 0.233 nan 8.230 nan 0.000 0.433 161 L N -0.509 120.743 121.223 0.048 0.000 2.275 161 L HA -0.155 4.191 4.340 0.011 0.000 0.215 161 L C 2.264 179.164 176.870 0.051 0.000 1.119 161 L CA 0.890 55.761 54.840 0.053 0.000 0.790 161 L CB -0.542 41.552 42.059 0.058 0.000 0.919 161 L HN 0.329 nan 8.230 nan 0.000 0.443 162 E N 0.408 120.640 120.200 0.053 0.000 2.204 162 E HA -0.178 4.179 4.350 0.011 0.000 0.195 162 E C 2.199 178.821 176.600 0.037 0.000 0.990 162 E CA 0.940 57.367 56.400 0.045 0.000 0.821 162 E CB 0.036 29.764 29.700 0.046 0.000 0.750 162 E HN 0.526 nan 8.360 nan 0.000 0.477 163 L N -0.238 121.013 121.223 0.046 0.000 2.253 163 L HA -0.001 4.346 4.340 0.011 0.000 0.205 163 L C 2.389 179.263 176.870 0.006 0.000 1.078 163 L CA 0.948 55.811 54.840 0.039 0.000 0.805 163 L CB 0.004 42.113 42.059 0.083 0.000 0.963 163 L HN 0.127 nan 8.230 nan 0.000 0.459 164 S N -0.561 115.148 115.700 0.015 0.000 2.506 164 S HA 0.277 4.753 4.470 0.011 0.000 0.219 164 S C 1.027 175.625 174.600 -0.004 0.000 1.031 164 S CA -0.002 58.182 58.200 -0.027 0.000 0.911 164 S CB 0.058 63.250 63.200 -0.012 0.000 0.812 164 S HN 0.132 nan 8.310 nan 0.000 0.497 165 A N 1.358 124.190 122.820 0.020 0.000 2.440 165 A HA 0.687 5.014 4.320 0.011 0.000 0.251 165 A C 0.883 178.472 177.584 0.009 0.000 1.089 165 A CA 0.096 52.150 52.037 0.028 0.000 0.779 165 A CB 0.038 19.061 19.000 0.039 0.000 1.022 165 A HN 0.567 nan 8.150 nan 0.000 0.492 166 G N 0.560 109.364 108.800 0.007 0.000 3.414 166 G HA2 0.263 4.230 3.960 0.011 0.000 0.196 166 G HA3 0.263 4.230 3.960 0.011 0.000 0.196 166 G C 1.085 175.939 174.900 -0.077 0.000 1.486 166 G CA 0.318 45.405 45.100 -0.022 0.000 0.811 166 G HN 0.724 nan 8.290 nan 0.000 0.704 167 R N -1.296 119.119 120.500 -0.141 0.000 2.096 167 R HA 0.075 4.422 4.340 0.011 0.000 0.235 167 R C 0.132 176.082 176.300 -0.585 0.000 1.127 167 R CA 1.100 56.966 56.100 -0.390 0.000 0.968 167 R CB -0.210 29.802 30.300 -0.481 0.000 0.861 167 R HN 0.251 nan 8.270 nan 0.000 0.440 168 F N -2.827 117.127 119.950 0.007 0.000 2.746 168 F HA 0.245 4.778 4.527 0.010 0.000 0.378 168 F C 1.461 177.266 175.800 0.009 0.000 1.165 168 F CA -1.238 56.767 58.000 0.008 0.000 1.089 168 F CB 0.109 39.109 39.000 0.000 0.000 1.439 168 F HN -0.226 nan 8.300 nan 0.000 0.516 169 C N 0.248 119.693 119.300 0.243 0.000 2.398 169 C HA -0.028 4.438 4.460 0.011 0.000 0.276 169 C C 0.779 175.820 174.990 0.086 0.000 1.222 169 C CA 0.542 59.633 59.018 0.121 0.000 1.746 169 C CB -0.659 27.128 27.740 0.080 0.000 2.039 169 C HN 0.290 nan 8.230 nan 0.000 0.470 170 V N 0.106 120.074 119.914 0.090 0.000 2.357 170 V HA 0.614 4.740 4.120 0.011 0.000 0.281 170 V C 0.718 176.845 176.094 0.056 0.000 1.015 170 V CA 0.449 62.776 62.300 0.045 0.000 0.827 170 V CB 0.357 32.195 31.823 0.026 0.000 1.018 170 V HN 0.785 nan 8.190 nan 0.000 0.432 171 G N 4.867 113.690 108.800 0.039 0.000 2.566 171 G HA2 -0.246 3.721 3.960 0.011 0.000 0.280 171 G HA3 -0.246 3.721 3.960 0.011 0.000 0.280 171 G C 0.174 175.136 174.900 0.103 0.000 1.225 171 G CA 0.604 45.730 45.100 0.044 0.000 0.966 171 G HN 0.615 nan 8.290 nan 0.000 0.560 172 D N 1.797 122.267 120.400 0.117 0.000 2.431 172 D HA 0.256 4.902 4.640 0.011 0.000 0.213 172 D C 0.688 177.194 176.300 0.343 0.000 1.130 172 D CA 0.439 54.545 54.000 0.176 0.000 0.834 172 D CB 0.671 41.518 40.800 0.079 0.000 0.985 172 D HN 0.584 nan 8.370 nan 0.000 0.504 173 E N 0.381 120.736 120.200 0.258 0.000 2.227 173 E HA 0.425 4.781 4.350 0.011 0.000 0.268 173 E C -0.062 176.475 176.600 -0.105 0.000 0.907 173 E CA -0.816 55.648 56.400 0.108 0.000 0.786 173 E CB 2.605 32.318 29.700 0.023 0.000 1.191 173 E HN -0.049 nan 8.360 nan 0.000 0.411 174 I N 2.340 122.607 120.570 -0.505 0.000 2.618 174 I HA 0.014 4.191 4.170 0.011 0.000 0.284 174 I C 0.726 176.681 176.117 -0.270 0.000 1.146 174 I CA 0.681 61.597 61.300 -0.640 0.000 1.425 174 I CB 0.227 37.787 38.000 -0.734 0.000 1.383 174 I HN 0.571 nan 8.210 nan 0.000 0.562 175 T N 2.484 116.922 114.554 -0.193 0.000 2.831 175 T HA 0.447 4.804 4.350 0.011 0.000 0.287 175 T C 0.896 175.533 174.700 -0.105 0.000 1.070 175 T CA -0.941 61.092 62.100 -0.113 0.000 1.010 175 T CB 1.082 69.915 68.868 -0.059 0.000 1.264 175 T HN 0.402 nan 8.240 nan 0.000 0.532 176 L N 0.514 121.687 121.223 -0.084 0.000 2.187 176 L HA -0.045 4.302 4.340 0.011 0.000 0.213 176 L C 3.136 179.964 176.870 -0.070 0.000 1.100 176 L CA 1.527 56.319 54.840 -0.081 0.000 0.765 176 L CB -0.980 41.036 42.059 -0.071 0.000 0.904 176 L HN 0.945 nan 8.230 nan 0.000 0.437 177 A N 0.264 123.051 122.820 -0.054 0.000 1.883 177 A HA -0.248 4.078 4.320 0.011 0.000 0.217 177 A C 1.964 179.521 177.584 -0.046 0.000 1.186 177 A CA 2.060 54.069 52.037 -0.046 0.000 0.624 177 A CB -0.497 18.491 19.000 -0.019 0.000 0.822 177 A HN 0.430 nan 8.150 nan 0.000 0.444 178 D N -0.167 120.209 120.400 -0.040 0.000 2.144 178 D HA -0.096 4.551 4.640 0.011 0.000 0.200 178 D C 2.054 178.319 176.300 -0.058 0.000 0.978 178 D CA 1.493 55.477 54.000 -0.026 0.000 0.833 178 D CB -0.370 40.396 40.800 -0.057 0.000 0.961 178 D HN 0.258 nan 8.370 nan 0.000 0.470 179 V N 1.184 121.049 119.914 -0.081 0.000 2.392 179 V HA -0.265 3.862 4.120 0.011 0.000 0.249 179 V C 2.683 178.732 176.094 -0.077 0.000 1.059 179 V CA 1.338 63.590 62.300 -0.080 0.000 1.051 179 V CB -0.510 31.260 31.823 -0.088 0.000 0.658 179 V HN 0.311 nan 8.190 nan 0.000 0.455 180 C N -1.012 118.241 119.300 -0.077 0.000 2.485 180 C HA 0.076 4.543 4.460 0.011 0.000 0.278 180 C C 2.547 177.479 174.990 -0.097 0.000 1.356 180 C CA 0.375 59.344 59.018 -0.082 0.000 1.747 180 C CB -0.615 27.072 27.740 -0.088 0.000 2.001 180 C HN 0.604 nan 8.230 nan 0.000 0.501 181 L N 1.027 122.199 121.223 -0.086 0.000 2.027 181 L HA -0.055 4.291 4.340 0.011 0.000 0.206 181 L C 2.474 179.312 176.870 -0.054 0.000 1.074 181 L CA 1.989 56.789 54.840 -0.067 0.000 0.745 181 L CB -0.835 41.222 42.059 -0.003 0.000 0.898 181 L HN 0.171 nan 8.230 nan 0.000 0.433 182 V N 0.552 120.408 119.914 -0.096 0.000 2.255 182 V HA -0.202 3.925 4.120 0.011 0.000 0.247 182 V C -0.107 175.610 176.094 -0.629 0.000 1.051 182 V CA 2.436 64.578 62.300 -0.263 0.000 1.018 182 V CB -1.776 29.822 31.823 -0.375 0.000 0.641 182 V HN 0.372 nan 8.190 nan 0.000 0.445 183 P HA -0.045 nan 4.420 nan 0.000 0.221 183 P C 1.555 178.842 177.300 -0.022 0.000 1.150 183 P CA 1.570 64.575 63.100 -0.159 0.000 0.800 183 P CB -0.099 31.629 31.700 0.047 0.000 0.787 184 A N -0.566 122.232 122.820 -0.037 0.000 1.930 184 A HA -0.123 4.204 4.320 0.011 0.000 0.217 184 A C 2.243 179.904 177.584 0.130 0.000 1.175 184 A CA 1.502 53.581 52.037 0.070 0.000 0.627 184 A CB -1.633 17.388 19.000 0.035 0.000 0.815 184 A HN 0.016 nan 8.150 nan 0.000 0.443 185 V N -1.520 118.382 119.914 -0.020 0.000 2.307 185 V HA -0.244 3.883 4.120 0.011 0.000 0.245 185 V C 2.398 178.379 176.094 -0.188 0.000 1.045 185 V CA 1.534 63.644 62.300 -0.317 0.000 1.024 185 V CB -0.976 30.304 31.823 -0.904 0.000 0.651 185 V HN 0.766 nan 8.190 nan 0.000 0.449 186 W N 0.352 121.605 121.300 -0.080 0.000 2.338 186 W HA -0.181 4.485 4.660 0.010 0.000 0.304 186 W C 2.719 179.120 176.519 -0.198 0.000 1.212 186 W CA 1.622 58.926 57.345 -0.069 0.000 1.264 186 W CB -1.428 28.018 29.460 -0.023 0.000 1.142 186 W HN 0.328 nan 8.180 nan 0.000 0.512 187 A N 0.371 123.230 122.820 0.066 0.000 1.898 187 A HA 0.025 4.351 4.320 0.011 0.000 0.216 187 A C 2.248 179.809 177.584 -0.038 0.000 1.181 187 A CA 2.630 54.652 52.037 -0.025 0.000 0.620 187 A CB -1.090 17.915 19.000 0.008 0.000 0.819 187 A HN 0.123 nan 8.150 nan 0.000 0.442 188 A N -0.289 122.500 122.820 -0.051 0.000 1.969 188 A HA -0.116 4.211 4.320 0.011 0.000 0.218 188 A C 1.858 179.375 177.584 -0.110 0.000 1.169 188 A CA 1.476 53.449 52.037 -0.107 0.000 0.635 188 A CB -0.450 18.366 19.000 -0.308 0.000 0.810 188 A HN 0.636 nan 8.150 nan 0.000 0.445 189 E N -0.364 119.778 120.200 -0.096 0.000 2.204 189 E HA -0.152 4.205 4.350 0.011 0.000 0.194 189 E C 2.152 178.740 176.600 -0.020 0.000 0.989 189 E CA 0.692 57.066 56.400 -0.043 0.000 0.824 189 E CB -0.139 29.573 29.700 0.020 0.000 0.756 189 E HN 0.544 nan 8.360 nan 0.000 0.477 190 R N 0.437 120.907 120.500 -0.049 0.000 2.120 190 R HA -0.107 4.239 4.340 0.011 0.000 0.234 190 R C 2.195 178.482 176.300 -0.023 0.000 1.123 190 R CA 1.455 57.521 56.100 -0.057 0.000 0.975 190 R CB -0.170 30.063 30.300 -0.112 0.000 0.866 190 R HN 0.175 nan 8.270 nan 0.000 0.446 191 V N -3.399 116.505 119.914 -0.017 0.000 3.444 191 V HA 0.448 4.574 4.120 0.011 0.000 0.308 191 V C 0.801 176.899 176.094 0.006 0.000 1.371 191 V CA 0.293 62.596 62.300 0.005 0.000 1.141 191 V CB 0.205 32.043 31.823 0.025 0.000 1.037 191 V HN 0.371 nan 8.190 nan 0.000 0.433 192 G N 0.720 109.518 108.800 -0.004 0.000 2.182 192 G HA2 -0.315 3.651 3.960 0.011 0.000 0.248 192 G HA3 -0.315 3.651 3.960 0.011 0.000 0.248 192 G C -0.046 174.847 174.900 -0.012 0.000 1.042 192 G CA 0.475 45.574 45.100 -0.002 0.000 0.775 192 G HN 0.713 nan 8.290 nan 0.000 0.501 193 M N 0.600 120.178 119.600 -0.036 0.000 2.245 193 M HA 0.300 4.787 4.480 0.011 0.000 0.344 193 M C -0.007 176.267 176.300 -0.042 0.000 1.170 193 M CA -0.031 55.244 55.300 -0.042 0.000 1.135 193 M CB 0.427 32.956 32.600 -0.118 0.000 1.574 193 M HN 0.136 nan 8.290 nan 0.000 0.452 194 D N 4.586 124.976 120.400 -0.016 0.000 2.441 194 D HA 0.099 4.745 4.640 0.011 0.000 0.221 194 D C 0.570 176.849 176.300 -0.035 0.000 1.156 194 D CA -0.265 53.709 54.000 -0.043 0.000 0.896 194 D CB 0.572 41.328 40.800 -0.072 0.000 1.028 194 D HN 0.634 nan 8.370 nan 0.000 0.509 195 L N 4.412 125.617 121.223 -0.030 0.000 2.191 195 L HA 0.012 4.358 4.340 0.011 0.000 0.212 195 L C 1.920 178.816 176.870 0.043 0.000 1.103 195 L CA 1.785 56.639 54.840 0.023 0.000 0.769 195 L CB -0.417 41.588 42.059 -0.090 0.000 0.908 195 L HN 0.455 nan 8.230 nan 0.000 0.438 196 A N -0.798 122.000 122.820 -0.037 0.000 2.121 196 A HA -0.171 4.156 4.320 0.011 0.000 0.218 196 A C 2.424 179.910 177.584 -0.165 0.000 1.154 196 A CA 1.093 53.097 52.037 -0.055 0.000 0.679 196 A CB -0.697 18.278 19.000 -0.041 0.000 0.795 196 A HN 0.489 nan 8.150 nan 0.000 0.458 197 R N -1.373 118.902 120.500 -0.374 0.000 2.285 197 R HA -0.057 4.290 4.340 0.011 0.000 0.213 197 R C -0.778 175.033 176.300 -0.815 0.000 1.068 197 R CA 0.658 56.344 56.100 -0.691 0.000 1.004 197 R CB -0.115 29.553 30.300 -1.054 0.000 0.873 197 R HN 0.448 nan 8.270 nan 0.000 0.467 198 F N 0.190 120.144 119.950 0.008 0.000 2.550 198 F HA 0.361 4.892 4.527 0.008 0.000 0.348 198 F C -1.729 174.099 175.800 0.047 0.000 1.219 198 F CA -2.751 55.276 58.000 0.044 0.000 1.203 198 F CB 1.726 40.780 39.000 0.091 0.000 1.436 198 F HN -0.132 nan 8.300 nan 0.000 0.541 199 P HA -0.090 nan 4.420 nan 0.000 0.217 199 P C 1.679 179.046 177.300 0.112 0.000 1.151 199 P CA 1.394 64.549 63.100 0.092 0.000 0.828 199 P CB 0.716 32.444 31.700 0.047 0.000 0.788 200 I N -0.280 120.362 120.570 0.120 0.000 2.252 200 I HA -0.170 4.006 4.170 0.011 0.000 0.245 200 I C 2.341 178.539 176.117 0.134 0.000 1.102 200 I CA 1.575 62.938 61.300 0.105 0.000 1.385 200 I CB -1.433 36.620 38.000 0.087 0.000 1.064 200 I HN -0.044 nan 8.210 nan 0.000 0.414 201 T N 0.761 115.424 114.554 0.181 0.000 2.720 201 T HA -0.267 4.089 4.350 0.011 0.000 0.268 201 T C 1.930 176.765 174.700 0.224 0.000 1.037 201 T CA 1.734 63.956 62.100 0.204 0.000 1.144 201 T CB -0.234 68.791 68.868 0.263 0.000 0.864 201 T HN 0.311 nan 8.240 nan 0.000 0.444 202 K N 0.864 121.392 120.400 0.213 0.000 2.057 202 K HA -0.087 4.240 4.320 0.011 0.000 0.207 202 K C 2.531 179.266 176.600 0.225 0.000 1.049 202 K CA 1.089 57.509 56.287 0.222 0.000 0.931 202 K CB -0.097 32.502 32.500 0.164 0.000 0.714 202 K HN 0.150 nan 8.250 nan 0.000 0.440 203 R N 0.377 120.965 120.500 0.146 0.000 2.083 203 R HA -0.126 4.220 4.340 0.011 0.000 0.237 203 R C 2.056 178.405 176.300 0.081 0.000 1.137 203 R CA 1.751 57.905 56.100 0.090 0.000 0.951 203 R CB -0.275 30.053 30.300 0.047 0.000 0.851 203 R HN 0.102 nan 8.270 nan 0.000 0.434 204 V N 0.912 120.891 119.914 0.109 0.000 2.343 204 V HA -0.233 3.893 4.120 0.011 0.000 0.247 204 V C 2.049 178.258 176.094 0.190 0.000 1.051 204 V CA 1.901 64.271 62.300 0.117 0.000 1.036 204 V CB -0.690 31.221 31.823 0.146 0.000 0.654 204 V HN 0.358 nan 8.190 nan 0.000 0.451 205 F N 1.497 121.493 119.950 0.076 0.000 2.126 205 F HA -0.205 4.330 4.527 0.013 0.000 0.299 205 F C 2.338 178.185 175.800 0.079 0.000 1.096 205 F CA 2.177 60.213 58.000 0.060 0.000 1.255 205 F CB -0.266 38.763 39.000 0.048 0.000 0.997 205 F HN 0.230 nan 8.300 nan 0.000 0.479 206 E N -0.375 119.838 120.200 0.021 0.000 2.150 206 E HA -0.238 4.119 4.350 0.011 0.000 0.193 206 E C 1.992 178.543 176.600 -0.081 0.000 0.985 206 E CA 1.162 57.509 56.400 -0.089 0.000 0.814 206 E CB -0.202 29.528 29.700 0.051 0.000 0.752 206 E HN 0.422 nan 8.360 nan 0.000 0.466 207 E N 0.620 120.800 120.200 -0.034 0.000 2.072 207 E HA -0.153 4.203 4.350 0.011 0.000 0.191 207 E C 1.879 178.534 176.600 0.091 0.000 0.985 207 E CA 1.080 57.456 56.400 -0.039 0.000 0.801 207 E CB 0.055 29.627 29.700 -0.214 0.000 0.750 207 E HN 0.082 nan 8.360 nan 0.000 0.452 208 M N -0.099 119.574 119.600 0.121 0.000 2.213 208 M HA -0.077 4.409 4.480 0.011 0.000 0.263 208 M C 2.104 178.403 176.300 -0.002 0.000 1.062 208 M CA 1.074 56.448 55.300 0.124 0.000 1.105 208 M CB -0.657 31.972 32.600 0.048 0.000 1.385 208 M HN 0.231 nan 8.290 nan 0.000 0.417 209 L N -0.342 120.800 121.223 -0.135 0.000 2.362 209 L HA -0.201 4.146 4.340 0.011 0.000 0.219 209 L C 2.044 178.917 176.870 0.005 0.000 1.134 209 L CA 0.894 55.680 54.840 -0.090 0.000 0.807 209 L CB -0.504 41.438 42.059 -0.196 0.000 0.927 209 L HN 0.326 nan 8.230 nan 0.000 0.447 210 K N -0.396 120.012 120.400 0.014 0.000 2.365 210 K HA -0.028 4.299 4.320 0.011 0.000 0.199 210 K C 0.369 177.000 176.600 0.052 0.000 1.045 210 K CA 0.308 56.615 56.287 0.033 0.000 0.962 210 K CB 0.074 32.594 32.500 0.034 0.000 0.759 210 K HN 0.186 nan 8.250 nan 0.000 0.469 211 E N 1.634 121.875 120.200 0.069 0.000 2.290 211 E HA -0.060 4.297 4.350 0.011 0.000 0.277 211 E C 0.550 177.184 176.600 0.057 0.000 1.035 211 E CA 0.196 56.638 56.400 0.070 0.000 0.873 211 E CB 1.310 31.052 29.700 0.069 0.000 1.029 211 E HN 0.213 nan 8.360 nan 0.000 0.419 212 E N 3.237 123.463 120.200 0.044 0.000 2.085 212 E HA -0.258 4.099 4.350 0.011 0.000 0.194 212 E C 1.549 178.162 176.600 0.022 0.000 0.994 212 E CA 1.334 57.750 56.400 0.027 0.000 0.801 212 E CB 0.154 29.868 29.700 0.023 0.000 0.743 212 E HN 0.568 nan 8.360 nan 0.000 0.453 213 A N 0.458 123.309 122.820 0.051 0.000 1.940 213 A HA -0.144 4.182 4.320 0.011 0.000 0.219 213 A C 2.379 180.018 177.584 0.092 0.000 1.176 213 A CA 1.503 53.591 52.037 0.084 0.000 0.631 213 A CB -0.539 18.534 19.000 0.121 0.000 0.814 213 A HN 0.234 nan 8.150 nan 0.000 0.446 214 V N -0.123 119.855 119.914 0.108 0.000 2.379 214 V HA -0.211 3.916 4.120 0.011 0.000 0.245 214 V C 2.683 178.926 176.094 0.247 0.000 1.044 214 V CA 1.833 64.242 62.300 0.183 0.000 1.036 214 V CB -0.681 31.229 31.823 0.144 0.000 0.664 214 V HN 0.539 nan 8.190 nan 0.000 0.453 215 Q N 0.244 120.139 119.800 0.158 0.000 2.084 215 Q HA -0.195 4.152 4.340 0.011 0.000 0.202 215 Q C 2.260 178.288 176.000 0.046 0.000 0.978 215 Q CA 1.355 57.237 55.803 0.132 0.000 0.844 215 Q CB -0.373 28.394 28.738 0.047 0.000 0.898 215 Q HN 0.595 nan 8.270 nan 0.000 0.426 216 K N 0.352 120.708 120.400 -0.074 0.000 2.152 216 K HA -0.074 4.252 4.320 0.011 0.000 0.206 216 K C 1.751 178.257 176.600 -0.157 0.000 1.048 216 K CA 1.152 57.281 56.287 -0.264 0.000 0.933 216 K CB -0.021 32.059 32.500 -0.701 0.000 0.721 216 K HN 0.113 nan 8.250 nan 0.000 0.447 217 A N 0.559 123.405 122.820 0.043 0.000 2.275 217 A HA -0.033 4.294 4.320 0.011 0.000 0.212 217 A C 0.406 178.164 177.584 0.291 0.000 1.201 217 A CA -0.096 52.102 52.037 0.270 0.000 0.843 217 A CB -0.308 18.920 19.000 0.379 0.000 0.873 217 A HN 0.232 nan 8.150 nan 0.000 0.492 218 H N 0.370 119.485 119.070 0.074 0.000 2.972 218 H HA -0.060 4.502 4.556 0.011 0.000 0.343 218 H C 1.268 176.428 175.328 -0.279 0.000 1.054 218 H CA 0.631 56.537 56.048 -0.237 0.000 1.412 218 H CB 0.303 29.874 29.762 -0.319 0.000 1.385 218 H HN 0.682 nan 8.280 nan 0.000 0.600 219 W N 4.343 125.298 121.300 -0.575 0.000 2.392 219 W HA -0.117 4.551 4.660 0.014 0.000 0.279 219 W C 0.705 177.295 176.519 0.118 0.000 1.225 219 W CA 0.442 57.691 57.345 -0.159 0.000 1.233 219 W CB -0.379 28.906 29.460 -0.291 0.000 1.122 219 W HN 0.593 nan 8.180 nan 0.000 0.561 220 Q N 0.833 120.291 119.800 -0.569 0.000 2.451 220 Q HA -0.004 4.343 4.340 0.011 0.000 0.206 220 Q C 1.009 176.800 176.000 -0.348 0.000 0.947 220 Q CA 0.749 56.160 55.803 -0.655 0.000 0.937 220 Q CB 0.048 28.166 28.738 -1.033 0.000 1.025 220 Q HN 0.341 nan 8.270 nan 0.000 0.511 221 K N 0.074 120.358 120.400 -0.193 0.000 2.646 221 K HA 0.157 4.484 4.320 0.011 0.000 0.206 221 K C -0.307 176.260 176.600 -0.055 0.000 1.069 221 K CA -0.108 56.095 56.287 -0.140 0.000 1.067 221 K CB 0.845 33.264 32.500 -0.135 0.000 0.807 221 K HN -0.027 nan 8.250 nan 0.000 0.482 222 Q N 1.025 120.812 119.800 -0.021 0.000 2.193 222 Q HA 0.043 4.390 4.340 0.011 0.000 0.246 222 Q C 1.180 177.157 176.000 -0.038 0.000 0.959 222 Q CA -0.109 55.710 55.803 0.026 0.000 0.904 222 Q CB 1.087 29.902 28.738 0.128 0.000 1.238 222 Q HN 0.203 nan 8.270 nan 0.000 0.469 223 E N 1.030 121.221 120.200 -0.016 0.000 2.204 223 E HA -0.198 4.159 4.350 0.011 0.000 0.195 223 E C 0.274 176.835 176.600 -0.066 0.000 0.990 223 E CA 1.569 57.943 56.400 -0.043 0.000 0.821 223 E CB 0.050 29.733 29.700 -0.029 0.000 0.750 223 E HN 0.669 nan 8.360 nan 0.000 0.477 224 D N 0.926 121.295 120.400 -0.052 0.000 2.340 224 D HA -0.002 4.645 4.640 0.011 0.000 0.217 224 D C -0.213 175.867 176.300 -0.366 0.000 1.081 224 D CA -0.188 53.759 54.000 -0.088 0.000 0.842 224 D CB -0.434 40.400 40.800 0.057 0.000 0.934 224 D HN -0.167 nan 8.370 nan 0.000 0.511 225 T N 3.490 117.759 114.554 -0.474 0.000 2.817 225 T HA 0.204 4.560 4.350 0.011 0.000 0.295 225 T C -2.339 172.012 174.700 -0.581 0.000 0.958 225 T CA -0.747 60.823 62.100 -0.884 0.000 1.157 225 T CB 1.058 69.641 68.868 -0.475 0.000 0.898 225 T HN 0.111 nan 8.240 nan 0.000 0.536 226 P HA 0.121 nan 4.420 nan 0.000 0.269 226 P C 0.901 178.076 177.300 -0.208 0.000 1.215 226 P CA -0.272 62.656 63.100 -0.286 0.000 0.780 226 P CB 0.655 32.242 31.700 -0.188 0.000 0.898 227 E N 2.268 122.388 120.200 -0.133 0.000 2.097 227 E HA -0.258 4.098 4.350 0.011 0.000 0.196 227 E C 1.899 178.445 176.600 -0.091 0.000 1.000 227 E CA 2.493 58.829 56.400 -0.106 0.000 0.804 227 E CB -1.093 28.562 29.700 -0.074 0.000 0.740 227 E HN 0.576 nan 8.360 nan 0.000 0.454 228 D N -0.386 119.977 120.400 -0.063 0.000 2.309 228 D HA -0.051 4.596 4.640 0.011 0.000 0.212 228 D C 1.796 178.082 176.300 -0.024 0.000 0.968 228 D CA 1.235 55.217 54.000 -0.031 0.000 0.882 228 D CB -0.376 40.423 40.800 -0.002 0.000 0.918 228 D HN 0.265 nan 8.370 nan 0.000 0.503 229 L N -1.090 120.103 121.223 -0.050 0.000 2.693 229 L HA 0.245 4.592 4.340 0.011 0.000 0.235 229 L C 1.522 178.290 176.870 -0.169 0.000 1.127 229 L CA -0.254 54.570 54.840 -0.026 0.000 0.914 229 L CB 0.408 42.535 42.059 0.114 0.000 1.193 229 L HN 0.081 nan 8.230 nan 0.000 0.502 230 R N 0.000 120.390 120.500 -0.184 0.000 2.786 230 R HA 0.000 4.346 4.340 0.011 0.000 0.208 230 R CA 0.000 55.961 56.100 -0.231 0.000 0.921 230 R CB 0.000 30.189 30.300 -0.184 0.000 0.687 230 R HN 0.000 nan 8.270 nan 0.000 0.535