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 1poi_1_B DATA FIRST_RESID 3 DATA SEQUENCE DYTNYTNKEM QAVTIAKQIK NGQVVTVGTG LPLIGASVAK RVYAPDCHII DATA SEQUENCE VESGLMDCSP VEVPRSVGDL RFMAHCGCIW PNVRFVGFEI NEYLHKANRL DATA SEQUENCE IAFIGGAQID PYGNVNSTSI GDYHHPKTRF TGSGGANGIA TYSNTIIMMQ DATA SEQUENCE HEKRRFMNKI DYVTSPGWID GPGGRERLGL PGDVGPQLVV TDKGILKFDE DATA SEQUENCE KTKRMYLAAY YPTSSPEDVL ENTGFDLDVS KAVELEAPDP AVIKLIREEI DATA SEQUENCE DPGQAFIQVP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.110 176.300 -0.317 0.000 2.045 3 D CA 0.000 53.729 54.000 -0.452 0.000 0.868 3 D CB 0.000 40.687 40.800 -0.189 0.000 0.688 4 Y N -0.594 119.721 120.300 0.025 0.000 2.851 4 Y HA 0.593 5.144 4.550 0.001 0.000 0.227 4 Y C 1.820 177.748 175.900 0.047 0.000 1.808 4 Y CA 0.306 58.422 58.100 0.027 0.000 1.167 4 Y CB -0.575 37.895 38.460 0.017 0.000 1.215 4 Y HN -0.065 nan 8.280 nan 0.000 0.533 5 T N -2.898 111.932 114.554 0.461 0.000 3.084 5 T HA 0.260 4.611 4.350 0.001 0.000 0.270 5 T C -0.124 174.742 174.700 0.276 0.000 1.008 5 T CA -0.123 62.149 62.100 0.287 0.000 0.900 5 T CB -0.931 68.038 68.868 0.168 0.000 1.084 5 T HN 0.452 nan 8.240 nan 0.000 0.538 6 N N 1.916 120.869 118.700 0.421 0.000 3.083 6 N HA 0.291 5.032 4.740 0.001 0.000 0.260 6 N C -0.576 175.033 175.510 0.164 0.000 1.163 6 N CA -0.945 52.228 53.050 0.205 0.000 1.060 6 N CB 0.042 38.685 38.487 0.260 0.000 1.345 6 N HN 0.537 nan 8.380 nan 0.000 0.515 7 Y N 0.472 120.826 120.300 0.090 0.000 2.336 7 Y HA 0.368 4.919 4.550 0.001 0.000 0.331 7 Y C 0.680 176.592 175.900 0.020 0.000 1.211 7 Y CA -1.141 56.977 58.100 0.029 0.000 1.346 7 Y CB 0.119 38.576 38.460 -0.006 0.000 1.271 7 Y HN 0.078 nan 8.280 nan 0.000 0.538 8 T N -0.759 113.898 114.554 0.171 0.000 2.847 8 T HA 0.138 4.489 4.350 0.001 0.000 0.279 8 T C 0.948 175.749 174.700 0.167 0.000 0.984 8 T CA -0.420 61.739 62.100 0.099 0.000 0.988 8 T CB 1.204 70.116 68.868 0.073 0.000 1.040 8 T HN 0.927 nan 8.240 nan 0.000 0.528 9 N N 0.464 119.231 118.700 0.113 0.000 2.166 9 N HA -0.141 4.600 4.740 0.001 0.000 0.186 9 N C 1.617 177.181 175.510 0.090 0.000 1.019 9 N CA 1.100 54.226 53.050 0.126 0.000 0.856 9 N CB -0.086 38.481 38.487 0.134 0.000 0.993 9 N HN 0.579 nan 8.380 nan 0.000 0.426 10 K N 0.635 121.085 120.400 0.084 0.000 2.057 10 K HA -0.110 4.210 4.320 0.001 0.000 0.207 10 K C 1.891 178.510 176.600 0.031 0.000 1.049 10 K CA 1.194 57.521 56.287 0.066 0.000 0.931 10 K CB -0.041 32.502 32.500 0.071 0.000 0.714 10 K HN 0.303 nan 8.250 nan 0.000 0.440 11 E N 0.431 120.653 120.200 0.037 0.000 2.106 11 E HA -0.200 4.151 4.350 0.001 0.000 0.192 11 E C 1.920 178.474 176.600 -0.077 0.000 0.984 11 E CA 1.086 57.489 56.400 0.004 0.000 0.806 11 E CB -0.018 29.709 29.700 0.045 0.000 0.750 11 E HN 0.165 nan 8.360 nan 0.000 0.458 12 M N 0.916 120.450 119.600 -0.110 0.000 2.086 12 M HA -0.232 4.249 4.480 0.001 0.000 0.261 12 M C 1.906 177.999 176.300 -0.345 0.000 1.067 12 M CA 1.788 56.873 55.300 -0.358 0.000 1.116 12 M CB 0.028 32.343 32.600 -0.475 0.000 1.348 12 M HN -0.037 nan 8.290 nan 0.000 0.407 13 Q N -0.512 119.178 119.800 -0.184 0.000 2.020 13 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 13 Q C 2.157 178.143 176.000 -0.023 0.000 0.982 13 Q CA 1.731 57.525 55.803 -0.015 0.000 0.838 13 Q CB -0.493 28.311 28.738 0.109 0.000 0.899 13 Q HN 0.711 nan 8.270 nan 0.000 0.423 14 A N 0.292 123.087 122.820 -0.041 0.000 2.024 14 A HA -0.135 4.186 4.320 0.001 0.000 0.220 14 A C 2.239 179.774 177.584 -0.081 0.000 1.164 14 A CA 1.270 53.273 52.037 -0.058 0.000 0.643 14 A CB -0.452 18.518 19.000 -0.051 0.000 0.806 14 A HN 0.216 nan 8.150 nan 0.000 0.451 15 V N -1.503 118.348 119.914 -0.105 0.000 2.407 15 V HA -0.139 3.981 4.120 0.001 0.000 0.245 15 V C 2.683 178.673 176.094 -0.172 0.000 1.041 15 V CA 2.219 64.439 62.300 -0.133 0.000 1.040 15 V CB -0.805 30.935 31.823 -0.137 0.000 0.671 15 V HN 0.626 nan 8.190 nan 0.000 0.455 16 T N -0.362 114.114 114.554 -0.130 0.000 2.833 16 T HA -0.130 4.220 4.350 0.001 0.000 0.269 16 T C 1.791 176.469 174.700 -0.037 0.000 1.054 16 T CA 1.531 63.587 62.100 -0.074 0.000 1.135 16 T CB -0.262 68.619 68.868 0.022 0.000 0.869 16 T HN 0.332 nan 8.240 nan 0.000 0.466 17 I N 0.945 121.512 120.570 -0.004 0.000 2.113 17 I HA -0.144 4.027 4.170 0.001 0.000 0.238 17 I C 2.876 178.994 176.117 0.003 0.000 1.070 17 I CA 1.308 62.652 61.300 0.072 0.000 1.332 17 I CB -0.507 37.532 38.000 0.064 0.000 1.044 17 I HN 0.255 nan 8.210 nan 0.000 0.402 18 A N 0.189 122.943 122.820 -0.111 0.000 2.024 18 A HA -0.238 4.083 4.320 0.001 0.000 0.220 18 A C 2.182 179.508 177.584 -0.430 0.000 1.164 18 A CA 1.572 53.480 52.037 -0.215 0.000 0.643 18 A CB -0.507 18.353 19.000 -0.233 0.000 0.806 18 A HN 0.362 nan 8.150 nan 0.000 0.451 19 K N -0.664 119.466 120.400 -0.452 0.000 2.486 19 K HA -0.025 4.296 4.320 0.001 0.000 0.194 19 K C 1.356 177.854 176.600 -0.169 0.000 1.033 19 K CA 0.656 56.676 56.287 -0.445 0.000 1.004 19 K CB 0.103 32.422 32.500 -0.301 0.000 0.798 19 K HN 0.511 nan 8.250 nan 0.000 0.495 20 Q N 0.090 119.838 119.800 -0.085 0.000 2.384 20 Q HA 0.093 4.434 4.340 0.001 0.000 0.207 20 Q C 0.332 176.343 176.000 0.019 0.000 0.904 20 Q CA 0.303 56.101 55.803 -0.009 0.000 0.933 20 Q CB 0.635 29.388 28.738 0.025 0.000 1.077 20 Q HN 0.182 nan 8.270 nan 0.000 0.522 21 I N 3.061 123.645 120.570 0.024 0.000 2.329 21 I HA 0.090 4.261 4.170 0.001 0.000 0.295 21 I C 0.566 176.712 176.117 0.049 0.000 1.109 21 I CA -0.030 61.305 61.300 0.058 0.000 1.297 21 I CB -0.375 37.672 38.000 0.079 0.000 1.433 21 I HN -0.144 nan 8.210 nan 0.000 0.509 22 K N 3.945 124.374 120.400 0.049 0.000 2.230 22 K HA 0.066 4.387 4.320 0.001 0.000 0.253 22 K C 0.449 177.077 176.600 0.047 0.000 1.008 22 K CA -0.592 55.724 56.287 0.049 0.000 0.910 22 K CB 0.617 33.144 32.500 0.046 0.000 0.994 22 K HN 0.331 nan 8.250 nan 0.000 0.495 23 N N 0.150 118.875 118.700 0.043 0.000 2.530 23 N HA 0.099 4.840 4.740 0.001 0.000 0.273 23 N C 0.797 176.320 175.510 0.023 0.000 1.173 23 N CA 1.316 54.382 53.050 0.026 0.000 0.967 23 N CB 0.839 39.342 38.487 0.027 0.000 1.109 23 N HN 0.735 nan 8.380 nan 0.000 0.453 24 G N 1.579 110.374 108.800 -0.007 0.000 2.234 24 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 24 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 24 G C 0.135 175.091 174.900 0.093 0.000 0.987 24 G CA 0.776 45.896 45.100 0.033 0.000 0.625 24 G HN 0.856 nan 8.290 nan 0.000 0.532 25 Q N 0.470 120.315 119.800 0.075 0.000 2.368 25 Q HA 0.610 4.951 4.340 0.001 0.000 0.237 25 Q C -0.096 175.991 176.000 0.145 0.000 0.987 25 Q CA -0.510 55.359 55.803 0.111 0.000 0.896 25 Q CB 1.671 30.461 28.738 0.087 0.000 1.241 25 Q HN 0.380 nan 8.270 nan 0.000 0.485 26 V N 2.183 122.209 119.914 0.187 0.000 2.465 26 V HA 0.306 4.427 4.120 0.001 0.000 0.279 26 V C -0.254 175.952 176.094 0.187 0.000 1.045 26 V CA -0.741 61.691 62.300 0.219 0.000 0.938 26 V CB 1.295 33.286 31.823 0.280 0.000 0.986 26 V HN 0.632 nan 8.190 nan 0.000 0.467 27 V N 3.816 123.840 119.914 0.184 0.000 2.409 27 V HA 0.365 4.486 4.120 0.001 0.000 0.291 27 V C 0.226 176.453 176.094 0.221 0.000 1.020 27 V CA -0.358 62.071 62.300 0.214 0.000 0.848 27 V CB 1.957 33.923 31.823 0.238 0.000 0.990 27 V HN 0.949 nan 8.190 nan 0.000 0.430 28 T N 5.455 120.162 114.554 0.255 0.000 2.743 28 T HA 0.625 4.976 4.350 0.001 0.000 0.293 28 T C -0.114 174.758 174.700 0.287 0.000 0.945 28 T CA -0.275 61.969 62.100 0.240 0.000 1.030 28 T CB 1.163 70.206 68.868 0.292 0.000 0.912 28 T HN 0.754 nan 8.240 nan 0.000 0.483 29 V N 0.837 120.833 119.914 0.137 0.000 3.181 29 V HA 1.051 5.172 4.120 0.001 0.000 0.308 29 V C 0.269 176.356 176.094 -0.013 0.000 1.214 29 V CA -0.631 61.716 62.300 0.078 0.000 1.053 29 V CB 1.640 33.422 31.823 -0.068 0.000 1.069 29 V HN 0.784 nan 8.190 nan 0.000 0.441 30 G N 0.708 109.492 108.800 -0.027 0.000 3.198 30 G HA2 0.699 4.660 3.960 0.001 0.000 0.203 30 G HA3 0.699 4.660 3.960 0.001 0.000 0.203 30 G C 0.256 175.159 174.900 0.004 0.000 1.950 30 G CA 0.504 45.595 45.100 -0.015 0.000 0.798 30 G HN 1.494 nan 8.290 nan 0.000 0.720 31 T N -4.023 110.476 114.554 -0.092 0.000 2.645 31 T HA 0.671 5.022 4.350 0.001 0.000 0.273 31 T C 0.651 175.062 174.700 -0.482 0.000 0.960 31 T CA 0.560 62.483 62.100 -0.294 0.000 1.051 31 T CB 1.315 70.088 68.868 -0.158 0.000 1.366 31 T HN 2.251 nan 8.240 nan 0.000 0.536 32 G N -0.220 107.939 108.800 -1.069 0.000 2.632 32 G HA2 -0.170 3.791 3.960 0.001 0.000 0.224 32 G HA3 -0.170 3.791 3.960 0.001 0.000 0.224 32 G C 0.585 175.195 174.900 -0.482 0.000 1.341 32 G CA -0.083 44.640 45.100 -0.629 0.000 0.880 32 G HN 1.014 nan 8.290 nan 0.000 0.566 33 L N 0.931 122.031 121.223 -0.206 0.000 2.012 33 L HA -0.079 4.262 4.340 0.001 0.000 0.210 33 L C 0.223 176.938 176.870 -0.260 0.000 1.073 33 L CA 2.457 57.201 54.840 -0.160 0.000 0.748 33 L CB -1.398 40.630 42.059 -0.053 0.000 0.891 33 L HN 0.398 nan 8.230 nan 0.000 0.431 34 P HA -0.199 nan 4.420 nan 0.000 0.216 34 P C 1.743 178.708 177.300 -0.557 0.000 1.150 34 P CA 1.124 63.818 63.100 -0.678 0.000 0.837 34 P CB 0.059 31.233 31.700 -0.877 0.000 0.786 35 L N -1.128 119.855 121.223 -0.400 0.000 2.056 35 L HA -0.131 4.210 4.340 0.001 0.000 0.207 35 L C 1.980 178.708 176.870 -0.236 0.000 1.078 35 L CA 1.862 56.532 54.840 -0.284 0.000 0.749 35 L CB -1.081 40.799 42.059 -0.298 0.000 0.901 35 L HN -0.160 nan 8.230 nan 0.000 0.433 36 I N 0.315 120.735 120.570 -0.251 0.000 2.099 36 I HA -0.216 3.955 4.170 0.001 0.000 0.239 36 I C 2.649 178.691 176.117 -0.125 0.000 1.066 36 I CA 1.607 62.818 61.300 -0.149 0.000 1.324 36 I CB -2.295 35.644 38.000 -0.102 0.000 1.037 36 I HN 0.403 nan 8.210 nan 0.000 0.401 37 G N 0.574 109.278 108.800 -0.159 0.000 2.469 37 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 37 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 37 G C 1.851 176.689 174.900 -0.104 0.000 1.150 37 G CA 1.318 46.339 45.100 -0.132 0.000 0.763 37 G HN 0.529 nan 8.290 nan 0.000 0.561 38 A N 0.662 123.395 122.820 -0.146 0.000 1.877 38 A HA 0.021 4.342 4.320 0.001 0.000 0.216 38 A C 2.708 180.278 177.584 -0.022 0.000 1.186 38 A CA 2.230 54.228 52.037 -0.064 0.000 0.620 38 A CB -0.754 18.203 19.000 -0.071 0.000 0.822 38 A HN 0.310 nan 8.150 nan 0.000 0.443 39 S N -0.547 115.129 115.700 -0.040 0.000 2.387 39 S HA -0.144 4.327 4.470 0.001 0.000 0.230 39 S C 1.842 176.444 174.600 0.003 0.000 1.035 39 S CA 1.502 59.689 58.200 -0.020 0.000 1.014 39 S CB -0.399 62.774 63.200 -0.044 0.000 0.836 39 S HN 0.338 nan 8.310 nan 0.000 0.466 40 V N 1.357 121.278 119.914 0.012 0.000 2.379 40 V HA -0.093 4.028 4.120 0.001 0.000 0.245 40 V C 2.530 178.718 176.094 0.155 0.000 1.044 40 V CA 1.517 63.858 62.300 0.068 0.000 1.036 40 V CB -0.995 30.868 31.823 0.068 0.000 0.664 40 V HN 0.526 nan 8.190 nan 0.000 0.453 41 A N 0.144 123.041 122.820 0.129 0.000 1.873 41 A HA -0.222 4.099 4.320 0.001 0.000 0.215 41 A C 2.197 179.857 177.584 0.128 0.000 1.186 41 A CA 2.113 54.266 52.037 0.192 0.000 0.616 41 A CB -0.528 18.518 19.000 0.076 0.000 0.823 41 A HN 0.433 nan 8.150 nan 0.000 0.442 42 K N 0.181 120.618 120.400 0.062 0.000 2.089 42 K HA -0.156 4.164 4.320 0.001 0.000 0.210 42 K C 2.077 178.689 176.600 0.022 0.000 1.048 42 K CA 2.053 58.355 56.287 0.025 0.000 0.926 42 K CB -0.330 32.180 32.500 0.016 0.000 0.714 42 K HN 0.476 nan 8.250 nan 0.000 0.448 43 R N -0.866 119.651 120.500 0.029 0.000 2.093 43 R HA -0.017 4.324 4.340 0.001 0.000 0.224 43 R C 2.125 178.420 176.300 -0.008 0.000 1.101 43 R CA 1.432 57.537 56.100 0.007 0.000 0.979 43 R CB 0.091 30.391 30.300 0.001 0.000 0.877 43 R HN 0.334 nan 8.270 nan 0.000 0.441 44 V N -3.718 116.200 119.914 0.006 0.000 3.054 44 V HA 0.093 4.213 4.120 0.001 0.000 0.227 44 V C 1.490 177.514 176.094 -0.116 0.000 1.252 44 V CA -0.064 62.175 62.300 -0.102 0.000 1.279 44 V CB -0.785 30.894 31.823 -0.239 0.000 1.118 44 V HN 0.017 nan 8.190 nan 0.000 0.504 45 Y N 2.437 122.728 120.300 -0.015 0.000 2.145 45 Y HA 0.507 5.058 4.550 0.001 0.000 0.286 45 Y C 1.756 177.651 175.900 -0.009 0.000 1.145 45 Y CA 1.573 59.667 58.100 -0.009 0.000 1.148 45 Y CB -0.338 38.120 38.460 -0.004 0.000 0.981 45 Y HN 0.512 nan 8.280 nan 0.000 0.507 46 A N -0.689 122.223 122.820 0.155 0.000 2.943 46 A HA 0.439 4.760 4.320 0.001 0.000 0.327 46 A C -2.196 175.398 177.584 0.017 0.000 1.141 46 A CA -1.181 50.898 52.037 0.069 0.000 0.773 46 A CB 0.298 19.337 19.000 0.066 0.000 1.143 46 A HN 0.005 nan 8.150 nan 0.000 0.463 47 P HA -0.181 nan 4.420 nan 0.000 0.217 47 P C 0.349 177.611 177.300 -0.064 0.000 1.148 47 P CA 1.912 65.000 63.100 -0.021 0.000 0.828 47 P CB 0.065 31.756 31.700 -0.014 0.000 0.783 48 D N -1.860 118.486 120.400 -0.089 0.000 2.738 48 D HA 0.101 4.742 4.640 0.001 0.000 0.246 48 D C 0.025 176.067 176.300 -0.430 0.000 1.270 48 D CA -0.665 53.219 54.000 -0.194 0.000 0.833 48 D CB -1.188 39.577 40.800 -0.059 0.000 1.040 48 D HN 0.166 nan 8.370 nan 0.000 0.487 49 C N -0.403 118.684 119.300 -0.354 0.000 2.362 49 C HA 0.627 5.088 4.460 0.001 0.000 0.363 49 C C -0.129 174.534 174.990 -0.545 0.000 1.220 49 C CA -0.814 58.017 59.018 -0.311 0.000 2.379 49 C CB 0.745 28.437 27.740 -0.079 0.000 2.351 49 C HN 0.412 nan 8.230 nan 0.000 0.582 50 H N 1.108 120.214 119.070 0.061 0.000 2.658 50 H HA 0.497 5.054 4.556 0.001 0.000 0.337 50 H C -0.722 174.631 175.328 0.042 0.000 1.009 50 H CA -0.320 55.752 56.048 0.039 0.000 1.231 50 H CB 1.365 31.139 29.762 0.020 0.000 1.508 50 H HN 0.637 nan 8.280 nan 0.000 0.517 51 I N 5.096 125.742 120.570 0.127 0.000 2.395 51 I HA 0.227 4.398 4.170 0.001 0.000 0.289 51 I C 0.702 176.826 176.117 0.010 0.000 1.023 51 I CA -0.350 61.000 61.300 0.083 0.000 1.350 51 I CB 0.758 38.815 38.000 0.093 0.000 1.409 51 I HN 0.429 nan 8.210 nan 0.000 0.507 52 I N 5.135 125.695 120.570 -0.017 0.000 2.647 52 I HA 0.760 4.931 4.170 0.001 0.000 0.295 52 I C -0.923 175.081 176.117 -0.189 0.000 1.078 52 I CA -0.932 60.309 61.300 -0.099 0.000 1.048 52 I CB 2.172 40.158 38.000 -0.023 0.000 1.239 52 I HN 0.317 nan 8.210 nan 0.000 0.421 53 V N 1.793 121.467 119.914 -0.400 0.000 2.680 53 V HA 0.459 4.580 4.120 0.001 0.000 0.309 53 V C 1.094 176.678 176.094 -0.850 0.000 1.052 53 V CA -0.385 61.583 62.300 -0.553 0.000 0.908 53 V CB 1.537 32.950 31.823 -0.684 0.000 1.001 53 V HN 1.028 nan 8.190 nan 0.000 0.431 54 E N 1.980 121.595 120.200 -0.975 0.000 2.394 54 E HA -0.236 4.115 4.350 0.001 0.000 0.202 54 E C 1.358 177.571 176.600 -0.645 0.000 1.029 54 E CA 1.740 57.417 56.400 -1.206 0.000 0.855 54 E CB -0.201 29.192 29.700 -0.512 0.000 0.770 54 E HN 0.944 nan 8.360 nan 0.000 0.527 55 S N -0.675 114.774 115.700 -0.419 0.000 2.631 55 S HA 0.348 4.819 4.470 0.001 0.000 0.217 55 S C 1.413 175.935 174.600 -0.130 0.000 0.958 55 S CA -0.063 58.017 58.200 -0.200 0.000 0.920 55 S CB 0.450 63.568 63.200 -0.137 0.000 0.776 55 S HN 0.620 nan 8.310 nan 0.000 0.517 56 G N 0.946 109.636 108.800 -0.183 0.000 2.131 56 G HA2 -0.194 3.767 3.960 0.001 0.000 0.223 56 G HA3 -0.194 3.767 3.960 0.001 0.000 0.223 56 G C -0.201 174.704 174.900 0.007 0.000 0.990 56 G CA -0.093 45.031 45.100 0.040 0.000 0.671 56 G HN 0.528 nan 8.290 nan 0.000 0.521 57 L N 1.664 122.797 121.223 -0.149 0.000 2.261 57 L HA 0.521 4.862 4.340 0.001 0.000 0.289 57 L C 0.482 177.229 176.870 -0.205 0.000 1.059 57 L CA -0.666 54.074 54.840 -0.168 0.000 0.816 57 L CB 0.845 42.766 42.059 -0.231 0.000 1.191 57 L HN 0.054 nan 8.230 nan 0.000 0.431 58 M N 2.899 122.383 119.600 -0.194 0.000 2.157 58 M HA 0.205 4.686 4.480 0.001 0.000 0.354 58 M C -0.134 176.047 176.300 -0.197 0.000 1.170 58 M CA -0.365 54.782 55.300 -0.255 0.000 1.060 58 M CB 0.485 32.819 32.600 -0.443 0.000 1.615 58 M HN 0.455 nan 8.290 nan 0.000 0.460 59 D N 1.783 122.098 120.400 -0.142 0.000 3.187 59 D HA -0.140 4.501 4.640 0.001 0.000 0.244 59 D C -1.199 175.114 176.300 0.020 0.000 1.114 59 D CA 0.301 54.280 54.000 -0.034 0.000 0.920 59 D CB -0.484 40.266 40.800 -0.083 0.000 0.970 59 D HN 0.722 nan 8.370 nan 0.000 0.418 60 C N 1.465 120.799 119.300 0.056 0.000 2.405 60 C HA 0.780 5.241 4.460 0.001 0.000 0.365 60 C C 1.062 176.156 174.990 0.175 0.000 1.233 60 C CA -0.489 58.622 59.018 0.154 0.000 2.230 60 C CB 1.642 29.532 27.740 0.250 0.000 2.443 60 C HN 0.583 nan 8.230 nan 0.000 0.556 61 S N 2.587 118.400 115.700 0.189 0.000 2.413 61 S HA 0.375 4.846 4.470 0.001 0.000 0.170 61 S C -2.742 171.916 174.600 0.096 0.000 1.294 61 S CA -0.557 57.714 58.200 0.118 0.000 1.201 61 S CB 0.147 63.399 63.200 0.087 0.000 1.328 61 S HN 0.643 nan 8.310 nan 0.000 0.418 62 P HA 0.246 nan 4.420 nan 0.000 0.272 62 P C 0.415 177.616 177.300 -0.166 0.000 1.230 62 P CA -0.457 62.589 63.100 -0.091 0.000 0.788 62 P CB 0.819 32.356 31.700 -0.271 0.000 0.949 63 V N -0.041 119.704 119.914 -0.282 0.000 3.263 63 V HA 0.084 4.205 4.120 0.001 0.000 0.208 63 V C 0.831 176.820 176.094 -0.174 0.000 1.184 63 V CA 0.297 62.442 62.300 -0.259 0.000 1.341 63 V CB -0.930 30.664 31.823 -0.381 0.000 1.238 63 V HN 0.533 nan 8.190 nan 0.000 0.504 64 E N 1.445 121.549 120.200 -0.159 0.000 2.376 64 E HA 0.218 4.569 4.350 0.001 0.000 0.266 64 E C -0.364 176.169 176.600 -0.111 0.000 1.009 64 E CA -0.304 56.036 56.400 -0.100 0.000 0.902 64 E CB 1.218 30.875 29.700 -0.072 0.000 0.972 64 E HN 0.401 nan 8.360 nan 0.000 0.439 65 V N 2.798 122.670 119.914 -0.070 0.000 2.673 65 V HA 0.200 4.321 4.120 0.001 0.000 0.303 65 V C -2.299 173.762 176.094 -0.055 0.000 1.046 65 V CA -1.347 60.911 62.300 -0.070 0.000 1.126 65 V CB 0.289 32.173 31.823 0.101 0.000 0.934 65 V HN 0.631 nan 8.190 nan 0.000 0.487 66 P HA 0.428 nan 4.420 nan 0.000 0.277 66 P C 0.243 177.610 177.300 0.111 0.000 1.240 66 P CA -0.549 62.451 63.100 -0.167 0.000 0.798 66 P CB 0.695 32.055 31.700 -0.565 0.000 0.979 67 R N 0.053 120.640 120.500 0.146 0.000 2.195 67 R HA 0.177 4.518 4.340 0.001 0.000 0.197 67 R C 0.593 177.015 176.300 0.204 0.000 0.990 67 R CA 0.687 56.931 56.100 0.241 0.000 1.048 67 R CB -0.362 30.001 30.300 0.105 0.000 0.997 67 R HN 0.605 nan 8.270 nan 0.000 0.502 68 S N -0.415 115.378 115.700 0.156 0.000 2.570 68 S HA 0.219 4.690 4.470 0.001 0.000 0.286 68 S C 0.761 175.480 174.600 0.198 0.000 1.099 68 S CA -0.748 57.537 58.200 0.141 0.000 0.913 68 S CB 2.312 65.570 63.200 0.098 0.000 1.085 68 S HN -0.035 nan 8.310 nan 0.000 0.480 69 V N -0.750 119.253 119.914 0.148 0.000 3.546 69 V HA 0.384 4.505 4.120 0.001 0.000 0.272 69 V C 0.938 177.061 176.094 0.048 0.000 1.228 69 V CA 1.327 63.691 62.300 0.108 0.000 1.184 69 V CB -1.203 30.581 31.823 -0.064 0.000 0.886 69 V HN 1.101 nan 8.190 nan 0.000 0.508 70 G N -0.973 107.891 108.800 0.106 0.000 3.829 70 G HA2 0.125 4.086 3.960 0.001 0.000 0.279 70 G HA3 0.125 4.086 3.960 0.001 0.000 0.279 70 G C 0.012 174.976 174.900 0.107 0.000 1.008 70 G CA -0.097 45.043 45.100 0.067 0.000 0.840 70 G HN 0.426 nan 8.290 nan 0.000 0.474 71 D N 0.614 121.117 120.400 0.171 0.000 2.400 71 D HA 0.086 4.726 4.640 0.001 0.000 0.238 71 D C 1.705 178.080 176.300 0.125 0.000 1.157 71 D CA -0.254 53.825 54.000 0.131 0.000 0.889 71 D CB 1.108 41.981 40.800 0.122 0.000 1.199 71 D HN -0.004 nan 8.370 nan 0.000 0.436 72 L N 2.643 123.910 121.223 0.073 0.000 2.362 72 L HA -0.070 4.270 4.340 0.001 0.000 0.219 72 L C 2.409 179.319 176.870 0.066 0.000 1.134 72 L CA 0.506 55.375 54.840 0.048 0.000 0.807 72 L CB -0.176 41.900 42.059 0.027 0.000 0.927 72 L HN 0.324 nan 8.230 nan 0.000 0.447 73 R N -0.935 119.611 120.500 0.077 0.000 2.152 73 R HA -0.151 4.190 4.340 0.001 0.000 0.232 73 R C 1.889 178.253 176.300 0.106 0.000 1.117 73 R CA 1.496 57.641 56.100 0.075 0.000 0.981 73 R CB -0.014 30.253 30.300 -0.055 0.000 0.870 73 R HN 0.177 nan 8.270 nan 0.000 0.451 74 F N -0.834 119.161 119.950 0.075 0.000 2.315 74 F HA 0.115 4.643 4.527 0.001 0.000 0.284 74 F C 2.187 177.975 175.800 -0.021 0.000 1.049 74 F CA 0.537 58.562 58.000 0.041 0.000 1.323 74 F CB -0.593 38.408 39.000 0.002 0.000 1.113 74 F HN -0.148 nan 8.300 nan 0.000 0.544 75 M N 0.139 119.849 119.600 0.183 0.000 2.089 75 M HA -0.254 4.227 4.480 0.001 0.000 0.257 75 M C 1.902 178.156 176.300 -0.077 0.000 1.071 75 M CA 2.354 57.675 55.300 0.036 0.000 1.096 75 M CB -0.220 32.394 32.600 0.024 0.000 1.330 75 M HN 0.099 nan 8.290 nan 0.000 0.403 76 A N -1.705 120.984 122.820 -0.218 0.000 2.208 76 A HA -0.024 4.297 4.320 0.001 0.000 0.209 76 A C -0.060 177.023 177.584 -0.835 0.000 1.161 76 A CA 0.595 52.338 52.037 -0.489 0.000 0.782 76 A CB -0.738 17.936 19.000 -0.544 0.000 0.816 76 A HN 0.783 nan 8.150 nan 0.000 0.477 77 H N -0.989 118.115 119.070 0.057 0.000 2.439 77 H HA 0.417 4.974 4.556 0.002 0.000 0.230 77 H C -0.428 174.948 175.328 0.080 0.000 1.420 77 H CA -0.356 55.723 56.048 0.053 0.000 1.305 77 H CB 0.433 30.216 29.762 0.036 0.000 1.667 77 H HN 0.496 nan 8.280 nan 0.000 0.515 78 C N -1.994 117.341 119.300 0.058 0.000 3.291 78 C HA 0.821 5.282 4.460 0.001 0.000 0.316 78 C C 1.657 176.635 174.990 -0.020 0.000 1.391 78 C CA -0.192 58.846 59.018 0.033 0.000 1.394 78 C CB 1.288 29.028 27.740 0.000 0.000 1.744 78 C HN 0.598 nan 8.230 nan 0.000 0.461 79 G N -0.835 107.931 108.800 -0.058 0.000 2.459 79 G HA2 0.291 4.252 3.960 0.001 0.000 0.213 79 G HA3 0.291 4.252 3.960 0.001 0.000 0.213 79 G C 0.326 175.140 174.900 -0.145 0.000 1.155 79 G CA 1.114 46.160 45.100 -0.091 0.000 0.811 79 G HN 1.230 nan 8.290 nan 0.000 0.534 80 C N 0.482 119.656 119.300 -0.209 0.000 2.551 80 C HA 0.643 5.104 4.460 0.001 0.000 0.332 80 C C -0.592 174.267 174.990 -0.219 0.000 1.139 80 C CA -1.315 57.535 59.018 -0.280 0.000 1.328 80 C CB 0.268 27.672 27.740 -0.561 0.000 1.903 80 C HN 0.271 nan 8.230 nan 0.000 0.459 81 I N 6.524 127.037 120.570 -0.095 0.000 2.276 81 I HA 0.267 4.438 4.170 0.001 0.000 0.290 81 I C -0.257 175.955 176.117 0.158 0.000 1.109 81 I CA 0.061 61.364 61.300 0.005 0.000 1.229 81 I CB 0.019 38.028 38.000 0.015 0.000 1.452 81 I HN 0.525 nan 8.210 nan 0.000 0.497 82 W N 6.981 128.267 121.300 -0.024 0.000 2.332 82 W HA 0.421 5.082 4.660 0.001 0.000 0.351 82 W C -2.208 174.314 176.519 0.005 0.000 1.195 82 W CA -2.661 54.683 57.345 -0.002 0.000 1.334 82 W CB 0.335 29.803 29.460 0.012 0.000 1.206 82 W HN 0.149 nan 8.180 nan 0.000 0.637 83 P HA 0.102 nan 4.420 nan 0.000 0.274 83 P C 0.451 177.802 177.300 0.085 0.000 1.231 83 P CA 0.088 63.227 63.100 0.064 0.000 0.790 83 P CB 0.904 32.590 31.700 -0.024 0.000 0.951 84 N N 0.634 119.377 118.700 0.073 0.000 2.060 84 N HA -0.205 4.535 4.740 0.001 0.000 0.195 84 N C 1.603 177.196 175.510 0.138 0.000 1.028 84 N CA 1.985 55.098 53.050 0.106 0.000 0.861 84 N CB -1.222 37.305 38.487 0.066 0.000 1.029 84 N HN 0.320 nan 8.380 nan 0.000 0.428 85 V N -0.225 119.720 119.914 0.052 0.000 2.317 85 V HA -0.284 3.836 4.120 0.001 0.000 0.251 85 V C 1.925 178.004 176.094 -0.026 0.000 1.065 85 V CA 1.716 64.023 62.300 0.012 0.000 1.049 85 V CB -0.709 31.095 31.823 -0.032 0.000 0.651 85 V HN 0.297 nan 8.190 nan 0.000 0.450 86 R N -0.316 120.121 120.500 -0.104 0.000 2.120 86 R HA -0.087 4.253 4.340 0.001 0.000 0.234 86 R C 2.184 178.513 176.300 0.048 0.000 1.123 86 R CA 1.819 57.766 56.100 -0.255 0.000 0.975 86 R CB -0.777 29.020 30.300 -0.838 0.000 0.866 86 R HN 0.627 nan 8.270 nan 0.000 0.446 87 F N 1.940 121.947 119.950 0.096 0.000 2.102 87 F HA -0.186 4.341 4.527 0.001 0.000 0.298 87 F C 2.075 177.972 175.800 0.162 0.000 1.105 87 F CA 1.288 59.391 58.000 0.173 0.000 1.239 87 F CB -0.292 38.766 39.000 0.097 0.000 0.991 87 F HN -0.300 nan 8.300 nan 0.000 0.474 88 V N 0.719 120.590 119.914 -0.071 0.000 2.407 88 V HA -0.194 3.927 4.120 0.001 0.000 0.248 88 V C 2.804 178.783 176.094 -0.193 0.000 1.055 88 V CA 1.749 63.951 62.300 -0.163 0.000 1.049 88 V CB -1.949 29.879 31.823 0.007 0.000 0.662 88 V HN 0.545 nan 8.190 nan 0.000 0.455 89 G N -0.793 107.932 108.800 -0.125 0.000 2.422 89 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 89 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 89 G C 1.526 176.326 174.900 -0.167 0.000 1.146 89 G CA 0.930 45.938 45.100 -0.154 0.000 0.769 89 G HN 0.484 nan 8.290 nan 0.000 0.547 90 F N 2.275 122.090 119.950 -0.225 0.000 2.084 90 F HA -0.049 4.478 4.527 0.001 0.000 0.296 90 F C 2.926 178.560 175.800 -0.277 0.000 1.111 90 F CA 2.027 59.925 58.000 -0.169 0.000 1.224 90 F CB -0.256 38.725 39.000 -0.032 0.000 0.991 90 F HN 0.403 nan 8.300 nan 0.000 0.471 91 E N 0.404 120.471 120.200 -0.222 0.000 2.118 91 E HA -0.239 4.112 4.350 0.001 0.000 0.195 91 E C 2.269 178.655 176.600 -0.358 0.000 0.992 91 E CA 1.956 58.210 56.400 -0.245 0.000 0.804 91 E CB -0.777 28.786 29.700 -0.228 0.000 0.741 91 E HN 0.508 nan 8.360 nan 0.000 0.458 92 I N 1.824 122.081 120.570 -0.522 0.000 2.163 92 I HA -0.245 3.926 4.170 0.001 0.000 0.240 92 I C 2.383 178.148 176.117 -0.587 0.000 1.081 92 I CA 0.988 61.770 61.300 -0.864 0.000 1.353 92 I CB -0.494 37.016 38.000 -0.816 0.000 1.054 92 I HN 0.119 nan 8.210 nan 0.000 0.407 93 N N 0.661 119.030 118.700 -0.551 0.000 2.137 93 N HA -0.203 4.538 4.740 0.001 0.000 0.190 93 N C 1.754 176.799 175.510 -0.775 0.000 1.017 93 N CA 1.247 53.873 53.050 -0.706 0.000 0.859 93 N CB -0.196 37.844 38.487 -0.746 0.000 1.002 93 N HN 0.354 nan 8.380 nan 0.000 0.428 94 E N 0.247 120.087 120.200 -0.599 0.000 2.118 94 E HA -0.199 4.152 4.350 0.001 0.000 0.195 94 E C 1.737 178.220 176.600 -0.196 0.000 0.992 94 E CA 0.827 56.999 56.400 -0.379 0.000 0.804 94 E CB -0.419 29.093 29.700 -0.314 0.000 0.741 94 E HN 0.524 nan 8.360 nan 0.000 0.458 95 Y N 0.885 121.029 120.300 -0.260 0.000 2.220 95 Y HA -0.110 4.441 4.550 0.002 0.000 0.291 95 Y C 2.256 178.089 175.900 -0.113 0.000 1.129 95 Y CA 1.195 59.222 58.100 -0.123 0.000 1.161 95 Y CB -0.155 38.272 38.460 -0.054 0.000 0.997 95 Y HN -0.061 nan 8.280 nan 0.000 0.522 96 L N -1.045 120.125 121.223 -0.088 0.000 2.093 96 L HA -0.228 4.112 4.340 0.001 0.000 0.208 96 L C 2.058 178.911 176.870 -0.028 0.000 1.085 96 L CA 1.529 56.327 54.840 -0.070 0.000 0.755 96 L CB -0.658 41.331 42.059 -0.117 0.000 0.904 96 L HN 0.352 nan 8.230 nan 0.000 0.435 97 H N 0.029 119.020 119.070 -0.133 0.000 2.529 97 H HA -0.012 4.545 4.556 0.001 0.000 0.277 97 H C 0.335 175.586 175.328 -0.128 0.000 0.999 97 H CA -0.170 55.805 56.048 -0.122 0.000 1.256 97 H CB 0.253 29.937 29.762 -0.130 0.000 1.402 97 H HN 0.132 nan 8.280 nan 0.000 0.566 98 K N -0.495 119.869 120.400 -0.061 0.000 3.117 98 K HA -0.223 4.098 4.320 0.001 0.000 0.269 98 K C 1.056 177.623 176.600 -0.055 0.000 1.098 98 K CA 0.109 56.323 56.287 -0.122 0.000 0.785 98 K CB -1.312 31.121 32.500 -0.110 0.000 1.242 98 K HN 0.456 nan 8.250 nan 0.000 0.491 99 A N 1.377 124.183 122.820 -0.024 0.000 2.019 99 A HA -0.168 4.153 4.320 0.001 0.000 0.219 99 A C 1.118 178.704 177.584 0.002 0.000 1.164 99 A CA 1.471 53.508 52.037 0.001 0.000 0.644 99 A CB -0.274 18.734 19.000 0.012 0.000 0.805 99 A HN 0.674 nan 8.150 nan 0.000 0.449 100 N N -1.038 117.654 118.700 -0.012 0.000 2.707 100 N HA -0.224 4.517 4.740 0.001 0.000 0.253 100 N C 0.498 176.029 175.510 0.035 0.000 0.998 100 N CA 1.351 54.404 53.050 0.006 0.000 0.751 100 N CB -0.915 37.569 38.487 -0.004 0.000 0.920 100 N HN 0.814 nan 8.380 nan 0.000 0.539 101 R N -1.631 118.901 120.500 0.053 0.000 2.538 101 R HA 0.256 4.597 4.340 0.001 0.000 0.372 101 R C -0.122 176.239 176.300 0.101 0.000 0.950 101 R CA -0.598 55.549 56.100 0.077 0.000 1.168 101 R CB 0.119 30.474 30.300 0.092 0.000 1.542 101 R HN 0.131 nan 8.270 nan 0.000 0.536 102 L N 1.688 122.969 121.223 0.098 0.000 2.325 102 L HA 0.591 4.932 4.340 0.001 0.000 0.279 102 L C -0.959 175.960 176.870 0.081 0.000 1.054 102 L CA -0.965 53.947 54.840 0.121 0.000 0.804 102 L CB 1.644 43.786 42.059 0.140 0.000 1.200 102 L HN 0.191 nan 8.230 nan 0.000 0.436 103 I N 4.126 124.739 120.570 0.071 0.000 2.619 103 I HA 0.832 5.003 4.170 0.001 0.000 0.292 103 I C -1.146 174.950 176.117 -0.035 0.000 1.100 103 I CA -0.195 61.097 61.300 -0.014 0.000 1.043 103 I CB 1.897 39.869 38.000 -0.047 0.000 1.239 103 I HN 0.763 nan 8.210 nan 0.000 0.420 104 A N 5.893 128.632 122.820 -0.135 0.000 2.454 104 A HA 0.844 5.164 4.320 0.001 0.000 0.302 104 A C -1.764 175.649 177.584 -0.285 0.000 1.079 104 A CA -0.398 51.589 52.037 -0.084 0.000 0.731 104 A CB 0.846 19.879 19.000 0.055 0.000 1.299 104 A HN 0.469 nan 8.150 nan 0.000 0.413 105 F N 1.354 121.336 119.950 0.052 0.000 2.436 105 F HA 0.659 5.187 4.527 0.001 0.000 0.340 105 F C 0.425 176.241 175.800 0.026 0.000 1.113 105 F CA -0.470 57.551 58.000 0.035 0.000 1.022 105 F CB 1.663 40.677 39.000 0.022 0.000 1.128 105 F HN 0.589 nan 8.300 nan 0.000 0.466 106 I N -0.455 120.210 120.570 0.159 0.000 2.934 106 I HA 1.028 5.199 4.170 0.001 0.000 0.306 106 I C -0.154 176.013 176.117 0.084 0.000 1.110 106 I CA -0.788 60.570 61.300 0.096 0.000 1.019 106 I CB 2.074 40.098 38.000 0.040 0.000 1.227 106 I HN 0.614 nan 8.210 nan 0.000 0.434 107 G N 1.219 110.045 108.800 0.043 0.000 3.122 107 G HA2 0.882 4.843 3.960 0.001 0.000 0.180 107 G HA3 0.882 4.843 3.960 0.001 0.000 0.180 107 G C -0.374 174.511 174.900 -0.025 0.000 1.279 107 G CA -0.803 44.307 45.100 0.016 0.000 0.987 107 G HN 1.433 nan 8.290 nan 0.000 0.589 108 G N -3.401 105.355 108.800 -0.073 0.000 2.345 108 G HA2 0.534 4.495 3.960 0.001 0.000 0.310 108 G HA3 0.534 4.495 3.960 0.001 0.000 0.310 108 G C 0.143 174.956 174.900 -0.146 0.000 1.476 108 G CA 0.398 45.432 45.100 -0.111 0.000 0.978 108 G HN 1.524 nan 8.290 nan 0.000 0.656 109 A N -0.570 122.154 122.820 -0.160 0.000 2.063 109 A HA 0.598 4.919 4.320 0.001 0.000 0.211 109 A C 0.971 178.565 177.584 0.016 0.000 1.177 109 A CA 1.694 53.674 52.037 -0.095 0.000 0.759 109 A CB 0.055 19.016 19.000 -0.065 0.000 0.857 109 A HN 0.784 nan 8.150 nan 0.000 0.468 110 Q N -1.574 118.231 119.800 0.009 0.000 2.501 110 Q HA 0.788 5.129 4.340 0.001 0.000 0.288 110 Q C -1.302 174.650 176.000 -0.081 0.000 1.051 110 Q CA -0.503 55.295 55.803 -0.008 0.000 0.788 110 Q CB 2.525 31.301 28.738 0.064 0.000 1.469 110 Q HN 0.361 nan 8.270 nan 0.000 0.416 111 I N 0.558 121.033 120.570 -0.157 0.000 2.984 111 I HA 0.411 4.582 4.170 0.001 0.000 0.303 111 I C -2.031 174.029 176.117 -0.096 0.000 1.381 111 I CA -0.603 60.592 61.300 -0.174 0.000 0.988 111 I CB 2.444 40.242 38.000 -0.337 0.000 1.307 111 I HN 0.878 nan 8.210 nan 0.000 0.460 112 D N 4.556 124.914 120.400 -0.070 0.000 2.533 112 D HA 0.490 5.131 4.640 0.001 0.000 0.247 112 D C -2.550 173.543 176.300 -0.345 0.000 1.056 112 D CA -1.905 51.977 54.000 -0.197 0.000 1.054 112 D CB 1.074 41.814 40.800 -0.101 0.000 1.400 112 D HN 0.148 nan 8.370 nan 0.000 0.533 113 P HA -0.166 nan 4.420 nan 0.000 0.219 113 P C 0.147 177.198 177.300 -0.415 0.000 1.149 113 P CA 1.595 64.237 63.100 -0.764 0.000 0.835 113 P CB -0.144 31.027 31.700 -0.881 0.000 0.778 114 Y N -2.809 117.536 120.300 0.076 0.000 2.607 114 Y HA 0.447 4.998 4.550 0.001 0.000 0.266 114 Y C 1.770 177.665 175.900 -0.009 0.000 1.178 114 Y CA 0.129 58.314 58.100 0.143 0.000 1.226 114 Y CB -0.355 38.154 38.460 0.082 0.000 1.144 114 Y HN -0.057 nan 8.280 nan 0.000 0.528 115 G N 0.223 109.140 108.800 0.197 0.000 2.168 115 G HA2 -0.313 3.648 3.960 0.001 0.000 0.263 115 G HA3 -0.313 3.648 3.960 0.001 0.000 0.263 115 G C -0.029 174.841 174.900 -0.050 0.000 0.977 115 G CA -0.067 45.074 45.100 0.069 0.000 0.659 115 G HN 0.347 nan 8.290 nan 0.000 0.533 116 N N 0.040 118.722 118.700 -0.030 0.000 2.492 116 N HA 0.389 5.130 4.740 0.001 0.000 0.262 116 N C 0.183 175.669 175.510 -0.039 0.000 1.202 116 N CA 0.315 53.329 53.050 -0.061 0.000 0.926 116 N CB 1.854 40.316 38.487 -0.042 0.000 1.078 116 N HN 0.167 nan 8.380 nan 0.000 0.454 117 V N 1.840 121.731 119.914 -0.039 0.000 2.815 117 V HA 0.369 4.490 4.120 0.001 0.000 0.314 117 V C 0.080 176.193 176.094 0.033 0.000 1.064 117 V CA -0.938 61.353 62.300 -0.016 0.000 0.952 117 V CB 2.101 33.909 31.823 -0.025 0.000 1.020 117 V HN 0.636 nan 8.190 nan 0.000 0.439 118 N N 1.490 120.226 118.700 0.059 0.000 2.354 118 N HA 0.442 5.183 4.740 0.001 0.000 0.287 118 N C -0.211 175.363 175.510 0.107 0.000 1.016 118 N CA -0.056 53.076 53.050 0.137 0.000 0.871 118 N CB 2.134 40.724 38.487 0.172 0.000 1.299 118 N HN 0.711 nan 8.380 nan 0.000 0.482 119 S N 0.666 116.441 115.700 0.125 0.000 3.073 119 S HA 0.184 4.654 4.470 0.001 0.000 0.252 119 S C 0.287 175.026 174.600 0.233 0.000 0.953 119 S CA -0.397 57.845 58.200 0.069 0.000 1.105 119 S CB -0.070 63.115 63.200 -0.026 0.000 1.070 119 S HN 0.415 nan 8.310 nan 0.000 0.574 120 T N 2.068 116.738 114.554 0.194 0.000 3.087 120 T HA 0.413 4.764 4.350 0.001 0.000 0.237 120 T C 0.550 175.228 174.700 -0.036 0.000 0.990 120 T CA 0.854 62.943 62.100 -0.019 0.000 1.160 120 T CB 0.224 68.753 68.868 -0.566 0.000 0.923 120 T HN 0.770 nan 8.240 nan 0.000 0.442 121 S N -0.039 115.596 115.700 -0.110 0.000 2.578 121 S HA 0.603 5.073 4.470 0.001 0.000 0.272 121 S C -1.756 172.744 174.600 -0.166 0.000 1.145 121 S CA -1.081 56.932 58.200 -0.311 0.000 0.835 121 S CB 0.917 63.949 63.200 -0.280 0.000 1.104 121 S HN 0.254 nan 8.310 nan 0.000 0.458 122 I N 2.305 122.713 120.570 -0.270 0.000 2.339 122 I HA 0.688 4.859 4.170 0.001 0.000 0.290 122 I C 0.951 177.025 176.117 -0.072 0.000 0.994 122 I CA 0.246 61.495 61.300 -0.086 0.000 1.191 122 I CB 0.747 38.710 38.000 -0.061 0.000 1.343 122 I HN 1.351 nan 8.210 nan 0.000 0.458 123 G N 5.703 114.502 108.800 -0.002 0.000 2.384 123 G HA2 -0.184 3.776 3.960 0.001 0.000 0.200 123 G HA3 -0.184 3.776 3.960 0.001 0.000 0.200 123 G C -1.048 173.876 174.900 0.039 0.000 1.205 123 G CA -0.664 44.445 45.100 0.016 0.000 1.116 123 G HN 0.634 nan 8.290 nan 0.000 0.547 124 D N -0.604 119.825 120.400 0.049 0.000 2.308 124 D HA 0.427 5.068 4.640 0.001 0.000 0.251 124 D C 1.089 177.389 176.300 -0.000 0.000 1.127 124 D CA -0.151 53.896 54.000 0.078 0.000 0.876 124 D CB 0.731 41.614 40.800 0.139 0.000 1.176 124 D HN 0.568 nan 8.370 nan 0.000 0.446 125 Y N 4.200 124.395 120.300 -0.176 0.000 2.403 125 Y HA -0.190 4.361 4.550 0.001 0.000 0.291 125 Y C 1.326 176.972 175.900 -0.423 0.000 1.143 125 Y CA 1.738 59.647 58.100 -0.319 0.000 1.257 125 Y CB 0.065 38.352 38.460 -0.288 0.000 0.984 125 Y HN 0.588 nan 8.280 nan 0.000 0.550 126 H N -1.966 116.969 119.070 -0.225 0.000 2.465 126 H HA 0.152 4.709 4.556 0.001 0.000 0.289 126 H C 0.077 174.929 175.328 -0.793 0.000 1.022 126 H CA 1.144 56.899 56.048 -0.488 0.000 1.340 126 H CB 0.031 29.643 29.762 -0.250 0.000 1.437 126 H HN 0.426 nan 8.280 nan 0.000 0.539 127 H N 0.250 119.307 119.070 -0.023 0.000 2.538 127 H HA 0.200 4.757 4.556 0.001 0.000 0.239 127 H C -2.507 172.785 175.328 -0.060 0.000 1.401 127 H CA -1.461 54.562 56.048 -0.041 0.000 1.499 127 H CB 1.460 31.223 29.762 0.002 0.000 1.624 127 H HN 0.174 nan 8.280 nan 0.000 0.524 128 P HA 0.060 nan 4.420 nan 0.000 0.279 128 P C 0.674 177.926 177.300 -0.080 0.000 1.239 128 P CA -0.522 62.522 63.100 -0.094 0.000 0.789 128 P CB 2.431 34.015 31.700 -0.192 0.000 0.933 129 K N 2.374 122.732 120.400 -0.070 0.000 2.026 129 K HA -0.023 4.298 4.320 0.001 0.000 0.208 129 K C 0.023 176.556 176.600 -0.112 0.000 1.048 129 K CA 1.269 57.520 56.287 -0.061 0.000 0.929 129 K CB -0.188 32.291 32.500 -0.035 0.000 0.713 129 K HN 0.446 nan 8.250 nan 0.000 0.439 130 T N 0.648 115.081 114.554 -0.203 0.000 2.879 130 T HA 0.313 4.664 4.350 0.001 0.000 0.290 130 T C -1.428 172.931 174.700 -0.569 0.000 0.993 130 T CA -0.815 61.090 62.100 -0.325 0.000 0.975 130 T CB 1.771 70.449 68.868 -0.316 0.000 0.981 130 T HN 0.106 nan 8.240 nan 0.000 0.439 131 R N 2.609 122.835 120.500 -0.457 0.000 2.255 131 R HA 0.642 4.983 4.340 0.001 0.000 0.326 131 R C -1.252 174.842 176.300 -0.343 0.000 0.986 131 R CA -0.788 55.062 56.100 -0.416 0.000 0.847 131 R CB -0.239 29.930 30.300 -0.219 0.000 1.111 131 R HN 0.390 nan 8.270 nan 0.000 0.452 132 F N 0.456 120.379 119.950 -0.045 0.000 2.272 132 F HA 0.292 4.820 4.527 0.001 0.000 0.316 132 F C 2.060 177.845 175.800 -0.026 0.000 1.068 132 F CA -0.356 57.628 58.000 -0.027 0.000 1.114 132 F CB -0.108 38.877 39.000 -0.025 0.000 1.611 132 F HN 0.604 nan 8.300 nan 0.000 0.519 133 T N -1.947 112.737 114.554 0.216 0.000 2.904 133 T HA 0.439 4.790 4.350 0.001 0.000 0.267 133 T C 0.911 175.661 174.700 0.084 0.000 1.059 133 T CA 0.667 62.832 62.100 0.108 0.000 1.137 133 T CB -0.550 68.366 68.868 0.080 0.000 0.879 133 T HN 1.095 nan 8.240 nan 0.000 0.467 134 G N 0.114 108.976 108.800 0.103 0.000 2.297 134 G HA2 -0.045 3.915 3.960 0.001 0.000 0.209 134 G HA3 -0.045 3.915 3.960 0.001 0.000 0.209 134 G C 0.672 175.616 174.900 0.074 0.000 1.267 134 G CA 0.257 45.400 45.100 0.072 0.000 1.127 134 G HN 0.168 nan 8.290 nan 0.000 0.498 135 S N -0.440 115.306 115.700 0.077 0.000 2.357 135 S HA 0.324 4.795 4.470 0.001 0.000 0.221 135 S C 2.164 176.800 174.600 0.060 0.000 1.031 135 S CA 2.379 60.625 58.200 0.077 0.000 0.982 135 S CB -1.159 62.092 63.200 0.086 0.000 0.853 135 S HN 2.701 nan 8.310 nan 0.000 0.458 136 G N 0.008 108.841 108.800 0.056 0.000 2.566 136 G HA2 -0.236 3.724 3.960 0.001 0.000 0.280 136 G HA3 -0.236 3.724 3.960 0.001 0.000 0.280 136 G C 0.651 175.586 174.900 0.057 0.000 1.225 136 G CA 0.079 45.207 45.100 0.047 0.000 0.966 136 G HN 1.103 nan 8.290 nan 0.000 0.560 137 G N 0.029 108.865 108.800 0.060 0.000 3.141 137 G HA2 0.542 4.503 3.960 0.001 0.000 0.218 137 G HA3 0.542 4.503 3.960 0.001 0.000 0.218 137 G C 1.661 176.620 174.900 0.098 0.000 1.170 137 G CA 1.771 46.930 45.100 0.098 0.000 0.769 137 G HN 1.708 nan 8.290 nan 0.000 0.546 138 A N 1.277 124.138 122.820 0.067 0.000 1.940 138 A HA -0.161 4.159 4.320 0.001 0.000 0.219 138 A C 2.176 179.780 177.584 0.034 0.000 1.176 138 A CA 1.706 53.775 52.037 0.053 0.000 0.631 138 A CB -0.463 18.561 19.000 0.040 0.000 0.814 138 A HN 0.454 nan 8.150 nan 0.000 0.446 139 N N -0.033 118.685 118.700 0.030 0.000 2.120 139 N HA -0.127 4.614 4.740 0.001 0.000 0.188 139 N C 1.919 177.422 175.510 -0.013 0.000 1.024 139 N CA 1.592 54.639 53.050 -0.005 0.000 0.852 139 N CB -0.371 38.115 38.487 -0.002 0.000 1.003 139 N HN 0.384 nan 8.380 nan 0.000 0.424 140 G N 1.674 110.499 108.800 0.041 0.000 2.433 140 G HA2 -0.160 3.800 3.960 0.001 0.000 0.216 140 G HA3 -0.160 3.800 3.960 0.001 0.000 0.216 140 G C 1.774 176.715 174.900 0.067 0.000 1.186 140 G CA 0.605 45.746 45.100 0.068 0.000 0.779 140 G HN 0.298 nan 8.290 nan 0.000 0.543 141 I N 1.529 122.154 120.570 0.092 0.000 2.118 141 I HA -0.278 3.893 4.170 0.001 0.000 0.241 141 I C 3.180 179.297 176.117 0.000 0.000 1.070 141 I CA 1.389 62.739 61.300 0.084 0.000 1.327 141 I CB -0.165 37.900 38.000 0.108 0.000 1.034 141 I HN 0.255 nan 8.210 nan 0.000 0.405 142 A N -0.624 122.166 122.820 -0.051 0.000 2.167 142 A HA -0.085 4.236 4.320 0.001 0.000 0.214 142 A C 2.230 179.686 177.584 -0.214 0.000 1.151 142 A CA 1.643 53.598 52.037 -0.136 0.000 0.735 142 A CB -0.643 18.272 19.000 -0.142 0.000 0.802 142 A HN 0.405 nan 8.150 nan 0.000 0.467 143 T N -2.056 112.370 114.554 -0.213 0.000 2.939 143 T HA 0.028 4.379 4.350 0.001 0.000 0.254 143 T C 1.121 175.503 174.700 -0.530 0.000 1.041 143 T CA 1.161 63.029 62.100 -0.386 0.000 1.142 143 T CB -0.235 68.392 68.868 -0.402 0.000 0.874 143 T HN 0.524 nan 8.240 nan 0.000 0.452 144 Y N 0.969 121.158 120.300 -0.186 0.000 2.481 144 Y HA 0.481 5.032 4.550 0.001 0.000 0.247 144 Y C 0.760 176.627 175.900 -0.055 0.000 1.151 144 Y CA -0.672 57.316 58.100 -0.186 0.000 1.238 144 Y CB 0.669 39.025 38.460 -0.174 0.000 1.179 144 Y HN 0.021 nan 8.280 nan 0.000 0.524 145 S N -0.105 115.635 115.700 0.067 0.000 2.599 145 S HA 0.319 4.790 4.470 0.001 0.000 0.294 145 S C -0.755 173.844 174.600 -0.002 0.000 1.094 145 S CA -0.942 57.296 58.200 0.065 0.000 0.931 145 S CB 1.220 64.460 63.200 0.066 0.000 1.093 145 S HN 0.045 nan 8.310 nan 0.000 0.488 146 N N 2.791 121.504 118.700 0.021 0.000 2.470 146 N HA 0.315 5.056 4.740 0.001 0.000 0.268 146 N C -0.072 175.410 175.510 -0.047 0.000 1.136 146 N CA 0.175 53.224 53.050 -0.001 0.000 0.961 146 N CB 0.953 39.465 38.487 0.043 0.000 1.067 146 N HN 0.750 nan 8.380 nan 0.000 0.468 147 T N -0.677 113.831 114.554 -0.076 0.000 2.940 147 T HA 0.722 5.072 4.350 0.001 0.000 0.288 147 T C 0.238 174.873 174.700 -0.108 0.000 1.045 147 T CA -0.789 61.243 62.100 -0.114 0.000 1.018 147 T CB 1.264 70.071 68.868 -0.102 0.000 1.151 147 T HN 0.240 nan 8.240 nan 0.000 0.529 148 I N 1.336 121.784 120.570 -0.204 0.000 2.468 148 I HA 0.386 4.557 4.170 0.001 0.000 0.285 148 I C -0.996 175.104 176.117 -0.030 0.000 1.039 148 I CA -1.002 60.202 61.300 -0.160 0.000 1.074 148 I CB 1.712 39.446 38.000 -0.444 0.000 1.228 148 I HN 0.567 nan 8.210 nan 0.000 0.436 149 I N 6.576 127.189 120.570 0.071 0.000 2.315 149 I HA 0.281 4.452 4.170 0.001 0.000 0.291 149 I C -0.012 176.179 176.117 0.124 0.000 1.006 149 I CA -0.360 60.997 61.300 0.094 0.000 1.265 149 I CB 0.959 39.012 38.000 0.089 0.000 1.387 149 I HN 0.355 nan 8.210 nan 0.000 0.475 150 M N 7.462 127.144 119.600 0.136 0.000 2.105 150 M HA 0.414 4.895 4.480 0.001 0.000 0.350 150 M C -0.517 175.837 176.300 0.089 0.000 1.308 150 M CA 0.288 55.667 55.300 0.131 0.000 1.108 150 M CB 0.602 33.278 32.600 0.127 0.000 1.622 150 M HN 0.473 nan 8.290 nan 0.000 0.468 151 M N 2.281 121.946 119.600 0.109 0.000 2.501 151 M HA 0.358 4.839 4.480 0.001 0.000 0.293 151 M C -0.430 175.969 176.300 0.165 0.000 1.192 151 M CA -0.645 54.720 55.300 0.108 0.000 0.886 151 M CB 2.534 35.178 32.600 0.074 0.000 1.710 151 M HN 0.489 nan 8.290 nan 0.000 0.457 152 Q N 1.093 120.990 119.800 0.162 0.000 2.314 152 Q HA 0.141 4.482 4.340 0.001 0.000 0.258 152 Q C -0.338 175.814 176.000 0.253 0.000 0.954 152 Q CA 0.151 56.059 55.803 0.175 0.000 0.890 152 Q CB 0.557 29.375 28.738 0.135 0.000 1.210 152 Q HN 0.620 nan 8.270 nan 0.000 0.410 153 H N 1.568 120.688 119.070 0.082 0.000 2.794 153 H HA 0.106 4.662 4.556 0.001 0.000 0.256 153 H C -0.465 174.773 175.328 -0.151 0.000 1.637 153 H CA -0.087 55.880 56.048 -0.135 0.000 1.222 153 H CB 0.196 29.790 29.762 -0.279 0.000 1.545 153 H HN 0.427 nan 8.280 nan 0.000 0.518 154 E N 0.673 120.959 120.200 0.144 0.000 2.231 154 E HA 0.042 4.393 4.350 0.001 0.000 0.277 154 E C 0.800 177.485 176.600 0.142 0.000 0.999 154 E CA -0.583 55.891 56.400 0.122 0.000 0.827 154 E CB 1.872 31.651 29.700 0.132 0.000 1.101 154 E HN 0.361 nan 8.360 nan 0.000 0.393 155 K N 2.583 123.029 120.400 0.076 0.000 2.152 155 K HA -0.190 4.131 4.320 0.001 0.000 0.206 155 K C 1.822 178.508 176.600 0.142 0.000 1.048 155 K CA 1.422 57.753 56.287 0.072 0.000 0.933 155 K CB 0.085 32.603 32.500 0.029 0.000 0.721 155 K HN 0.419 nan 8.250 nan 0.000 0.447 156 R N -0.498 120.085 120.500 0.138 0.000 2.323 156 R HA -0.001 4.340 4.340 0.001 0.000 0.198 156 R C 1.413 177.815 176.300 0.170 0.000 0.988 156 R CA 0.688 56.873 56.100 0.140 0.000 1.041 156 R CB 0.028 30.394 30.300 0.111 0.000 0.926 156 R HN 0.091 nan 8.270 nan 0.000 0.476 157 R N -0.597 120.044 120.500 0.235 0.000 2.279 157 R HA 0.186 4.527 4.340 0.001 0.000 0.195 157 R C -0.367 176.013 176.300 0.133 0.000 0.905 157 R CA 0.030 56.249 56.100 0.198 0.000 1.044 157 R CB 0.414 30.853 30.300 0.232 0.000 1.056 157 R HN 0.078 nan 8.270 nan 0.000 0.535 158 F N 1.660 121.654 119.950 0.073 0.000 2.467 158 F HA 0.357 4.885 4.527 0.002 0.000 0.349 158 F C -0.009 176.013 175.800 0.371 0.000 1.182 158 F CA -0.367 57.737 58.000 0.173 0.000 1.279 158 F CB 0.204 39.050 39.000 -0.257 0.000 1.626 158 F HN -0.204 nan 8.300 nan 0.000 0.596 159 M N 0.747 120.607 119.600 0.434 0.000 2.367 159 M HA 0.268 4.749 4.480 0.001 0.000 0.339 159 M C 1.261 177.741 176.300 0.300 0.000 1.177 159 M CA -0.268 55.240 55.300 0.347 0.000 1.068 159 M CB 1.050 33.761 32.600 0.184 0.000 1.602 159 M HN 0.250 nan 8.290 nan 0.000 0.457 160 N N 0.947 119.792 118.700 0.242 0.000 2.289 160 N HA -0.070 4.671 4.740 0.001 0.000 0.184 160 N C -0.307 175.217 175.510 0.022 0.000 1.016 160 N CA 1.133 54.227 53.050 0.073 0.000 0.872 160 N CB 0.299 38.856 38.487 0.118 0.000 0.973 160 N HN 0.392 nan 8.380 nan 0.000 0.433 161 K N 0.607 121.044 120.400 0.060 0.000 2.588 161 K HA 0.197 4.518 4.320 0.001 0.000 0.250 161 K C -1.012 175.624 176.600 0.060 0.000 0.972 161 K CA -0.532 55.782 56.287 0.046 0.000 0.821 161 K CB 0.988 33.515 32.500 0.045 0.000 1.249 161 K HN 0.038 nan 8.250 nan 0.000 0.442 162 I N -0.071 120.529 120.570 0.050 0.000 3.156 162 I HA 0.310 4.481 4.170 0.001 0.000 0.306 162 I C 0.252 176.419 176.117 0.082 0.000 1.048 162 I CA -0.464 60.877 61.300 0.070 0.000 1.207 162 I CB 0.781 38.819 38.000 0.064 0.000 1.456 162 I HN 0.512 nan 8.210 nan 0.000 0.616 163 D N -0.122 120.346 120.400 0.112 0.000 2.347 163 D HA 0.052 4.693 4.640 0.001 0.000 0.213 163 D C -0.787 175.638 176.300 0.208 0.000 0.985 163 D CA 1.472 55.552 54.000 0.132 0.000 0.879 163 D CB 0.101 40.974 40.800 0.122 0.000 0.919 163 D HN 0.561 nan 8.370 nan 0.000 0.526 164 Y N -0.931 119.371 120.300 0.003 0.000 2.380 164 Y HA 0.193 4.743 4.550 0.001 0.000 0.320 164 Y C -1.761 174.116 175.900 -0.038 0.000 1.272 164 Y CA -0.850 57.227 58.100 -0.038 0.000 1.165 164 Y CB 0.813 39.252 38.460 -0.035 0.000 1.319 164 Y HN -0.367 nan 8.280 nan 0.000 0.443 165 V N 5.865 125.688 119.914 -0.153 0.000 2.221 165 V HA 0.119 4.240 4.120 0.001 0.000 0.258 165 V C 1.045 177.065 176.094 -0.123 0.000 1.179 165 V CA 0.740 62.975 62.300 -0.109 0.000 1.022 165 V CB 0.360 32.076 31.823 -0.178 0.000 1.228 165 V HN 0.973 nan 8.190 nan 0.000 0.487 166 T N 1.348 115.999 114.554 0.163 0.000 2.985 166 T HA 0.005 4.356 4.350 0.001 0.000 0.266 166 T C 0.842 175.561 174.700 0.032 0.000 1.076 166 T CA 0.973 63.187 62.100 0.190 0.000 1.135 166 T CB 0.109 69.168 68.868 0.318 0.000 0.890 166 T HN 0.490 nan 8.240 nan 0.000 0.480 167 S N 3.519 119.215 115.700 -0.006 0.000 2.733 167 S HA 0.467 4.938 4.470 0.001 0.000 0.307 167 S C -2.891 171.641 174.600 -0.112 0.000 1.127 167 S CA -1.094 57.070 58.200 -0.059 0.000 1.097 167 S CB 2.058 65.234 63.200 -0.040 0.000 1.003 167 S HN 0.346 nan 8.310 nan 0.000 0.477 168 P HA 0.211 nan 4.420 nan 0.000 0.276 168 P C 0.395 177.521 177.300 -0.291 0.000 1.253 168 P CA 0.051 63.027 63.100 -0.206 0.000 0.766 168 P CB 1.002 32.570 31.700 -0.220 0.000 0.845 169 G N 2.057 110.680 108.800 -0.294 0.000 3.372 169 G HA2 0.044 4.005 3.960 0.001 0.000 0.178 169 G HA3 0.044 4.005 3.960 0.001 0.000 0.178 169 G C -0.302 174.238 174.900 -0.599 0.000 1.817 169 G CA -0.433 44.378 45.100 -0.483 0.000 0.996 169 G HN 0.457 nan 8.290 nan 0.000 0.559 170 W N 0.755 121.951 121.300 -0.172 0.000 3.400 170 W HA 0.284 4.945 4.660 0.002 0.000 0.347 170 W C 1.114 177.552 176.519 -0.136 0.000 1.218 170 W CA -0.737 56.534 57.345 -0.124 0.000 1.837 170 W CB 0.009 29.430 29.460 -0.066 0.000 1.067 170 W HN 0.088 nan 8.180 nan 0.000 0.701 171 I N 0.744 121.295 120.570 -0.032 0.000 4.869 171 I HA -0.471 3.700 4.170 0.001 0.000 0.040 171 I C 1.300 177.273 176.117 -0.239 0.000 0.634 171 I CA 2.655 63.888 61.300 -0.111 0.000 0.364 171 I CB -1.921 36.007 38.000 -0.119 0.000 0.410 171 I HN 0.241 nan 8.210 nan 0.000 0.151 172 D N 1.130 121.303 120.400 -0.379 0.000 2.539 172 D HA 0.503 5.144 4.640 0.001 0.000 0.232 172 D C 0.658 176.400 176.300 -0.930 0.000 1.256 172 D CA 0.715 54.287 54.000 -0.714 0.000 0.810 172 D CB 1.099 41.684 40.800 -0.359 0.000 1.090 172 D HN 1.135 nan 8.370 nan 0.000 0.519 173 G N 0.231 108.676 108.800 -0.592 0.000 2.265 173 G HA2 0.028 3.988 3.960 0.001 0.000 0.246 173 G HA3 0.028 3.988 3.960 0.001 0.000 0.246 173 G C -2.804 172.076 174.900 -0.033 0.000 1.299 173 G CA -0.937 44.052 45.100 -0.185 0.000 1.117 173 G HN 0.038 nan 8.290 nan 0.000 0.485 174 P HA 0.397 nan 4.420 nan 0.000 0.267 174 P C 1.011 178.304 177.300 -0.012 0.000 1.205 174 P CA 2.027 65.115 63.100 -0.021 0.000 0.765 174 P CB 0.871 32.555 31.700 -0.026 0.000 0.828 175 G N 2.783 111.591 108.800 0.014 0.000 2.267 175 G HA2 -0.321 3.640 3.960 0.001 0.000 0.257 175 G HA3 -0.321 3.640 3.960 0.001 0.000 0.257 175 G C 1.349 176.248 174.900 -0.002 0.000 0.998 175 G CA 0.475 45.580 45.100 0.008 0.000 0.620 175 G HN 0.718 nan 8.290 nan 0.000 0.529 176 G N 0.260 109.053 108.800 -0.012 0.000 2.491 176 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 176 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 176 G C 1.669 176.545 174.900 -0.040 0.000 1.180 176 G CA 1.649 46.723 45.100 -0.044 0.000 0.774 176 G HN 0.633 nan 8.290 nan 0.000 0.562 177 R N 0.865 121.360 120.500 -0.008 0.000 2.083 177 R HA -0.095 4.245 4.340 0.001 0.000 0.237 177 R C 2.763 179.022 176.300 -0.067 0.000 1.137 177 R CA 1.748 57.813 56.100 -0.057 0.000 0.951 177 R CB -0.435 29.830 30.300 -0.058 0.000 0.851 177 R HN 0.762 nan 8.270 nan 0.000 0.434 178 E N 0.831 121.015 120.200 -0.028 0.000 2.077 178 E HA -0.224 4.127 4.350 0.001 0.000 0.193 178 E C 1.913 178.487 176.600 -0.043 0.000 0.989 178 E CA 1.065 57.446 56.400 -0.031 0.000 0.800 178 E CB -0.270 29.431 29.700 0.002 0.000 0.746 178 E HN 0.285 nan 8.360 nan 0.000 0.452 179 R N 0.513 120.989 120.500 -0.040 0.000 2.120 179 R HA 0.015 4.356 4.340 0.001 0.000 0.234 179 R C 2.247 178.511 176.300 -0.060 0.000 1.123 179 R CA 1.117 57.190 56.100 -0.045 0.000 0.975 179 R CB -0.284 29.991 30.300 -0.042 0.000 0.866 179 R HN 0.278 nan 8.270 nan 0.000 0.446 180 L N 0.060 121.237 121.223 -0.077 0.000 2.599 180 L HA 0.140 4.481 4.340 0.001 0.000 0.230 180 L C 0.907 177.716 176.870 -0.102 0.000 1.141 180 L CA 0.335 55.119 54.840 -0.093 0.000 0.877 180 L CB -0.040 41.952 42.059 -0.112 0.000 1.009 180 L HN 0.449 nan 8.230 nan 0.000 0.447 181 G N 0.727 109.471 108.800 -0.094 0.000 2.147 181 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 181 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 181 G C -0.010 174.798 174.900 -0.154 0.000 1.005 181 G CA -0.130 44.908 45.100 -0.102 0.000 0.713 181 G HN 0.252 nan 8.290 nan 0.000 0.515 182 L N 0.185 121.303 121.223 -0.175 0.000 2.325 182 L HA 0.464 4.805 4.340 0.001 0.000 0.279 182 L C -1.855 174.863 176.870 -0.254 0.000 1.054 182 L CA -2.439 52.243 54.840 -0.263 0.000 0.804 182 L CB 1.481 43.386 42.059 -0.255 0.000 1.200 182 L HN -0.171 nan 8.230 nan 0.000 0.436 183 P HA -0.046 nan 4.420 nan 0.000 0.260 183 P C 0.617 177.854 177.300 -0.105 0.000 1.185 183 P CA 0.394 63.283 63.100 -0.352 0.000 0.763 183 P CB 0.789 31.953 31.700 -0.894 0.000 0.776 184 G N 2.899 111.735 108.800 0.060 0.000 2.448 184 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 184 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 184 G C 0.252 175.285 174.900 0.221 0.000 1.135 184 G CA 0.212 45.385 45.100 0.122 0.000 0.784 184 G HN 0.549 nan 8.290 nan 0.000 0.543 185 D N -0.563 120.003 120.400 0.277 0.000 2.894 185 D HA 0.414 5.055 4.640 0.001 0.000 0.248 185 D C -0.425 176.042 176.300 0.279 0.000 1.291 185 D CA -0.441 53.717 54.000 0.263 0.000 0.840 185 D CB 1.065 41.960 40.800 0.159 0.000 1.044 185 D HN 0.011 nan 8.370 nan 0.000 0.484 186 V N 0.002 120.049 119.914 0.222 0.000 2.697 186 V HA 0.793 4.914 4.120 0.001 0.000 0.300 186 V C -0.017 175.960 176.094 -0.196 0.000 1.115 186 V CA -0.188 62.179 62.300 0.111 0.000 0.912 186 V CB 1.650 33.591 31.823 0.197 0.000 1.024 186 V HN 0.471 nan 8.190 nan 0.000 0.431 187 G N 5.733 114.369 108.800 -0.272 0.000 2.619 187 G HA2 0.593 4.554 3.960 0.001 0.000 0.305 187 G HA3 0.593 4.554 3.960 0.001 0.000 0.305 187 G C -3.446 171.195 174.900 -0.432 0.000 1.330 187 G CA -1.057 43.510 45.100 -0.887 0.000 0.789 187 G HN 0.432 nan 8.290 nan 0.000 0.487 188 P HA 0.191 nan 4.420 nan 0.000 0.265 188 P C 0.093 177.563 177.300 0.283 0.000 1.222 188 P CA 0.144 63.133 63.100 -0.185 0.000 0.767 188 P CB 1.257 32.624 31.700 -0.554 0.000 0.801 189 Q N 2.370 122.329 119.800 0.265 0.000 2.226 189 Q HA 0.214 4.555 4.340 0.001 0.000 0.199 189 Q C 0.333 176.534 176.000 0.335 0.000 0.945 189 Q CA 0.917 56.906 55.803 0.309 0.000 0.861 189 Q CB 0.054 28.883 28.738 0.151 0.000 0.953 189 Q HN 0.333 nan 8.270 nan 0.000 0.490 190 L N -0.535 120.842 121.223 0.257 0.000 2.506 190 L HA 0.444 4.785 4.340 0.001 0.000 0.257 190 L C -1.693 175.262 176.870 0.140 0.000 0.964 190 L CA -0.783 54.142 54.840 0.143 0.000 0.836 190 L CB 2.398 44.493 42.059 0.059 0.000 1.384 190 L HN -0.237 nan 8.230 nan 0.000 0.410 191 V N 4.438 124.381 119.914 0.048 0.000 2.384 191 V HA 0.585 4.706 4.120 0.001 0.000 0.287 191 V C -0.545 175.587 176.094 0.064 0.000 1.020 191 V CA -0.688 61.657 62.300 0.076 0.000 0.850 191 V CB 1.569 33.422 31.823 0.050 0.000 0.987 191 V HN 0.499 nan 8.190 nan 0.000 0.436 192 V N 4.955 124.935 119.914 0.110 0.000 2.350 192 V HA 0.541 4.662 4.120 0.001 0.000 0.285 192 V C 0.515 176.697 176.094 0.146 0.000 1.014 192 V CA -0.042 62.334 62.300 0.126 0.000 0.831 192 V CB 1.795 33.719 31.823 0.169 0.000 1.000 192 V HN 1.080 nan 8.190 nan 0.000 0.433 193 T N 0.491 115.121 114.554 0.127 0.000 2.844 193 T HA 0.301 4.652 4.350 0.001 0.000 0.274 193 T C 0.817 175.613 174.700 0.160 0.000 0.991 193 T CA -0.048 62.145 62.100 0.156 0.000 0.983 193 T CB 1.561 70.540 68.868 0.185 0.000 1.310 193 T HN 0.597 nan 8.240 nan 0.000 0.596 194 D N -0.749 119.758 120.400 0.178 0.000 2.363 194 D HA 0.031 4.672 4.640 0.001 0.000 0.226 194 D C 0.960 177.353 176.300 0.156 0.000 1.020 194 D CA 0.390 54.538 54.000 0.247 0.000 0.892 194 D CB -0.076 40.838 40.800 0.190 0.000 0.900 194 D HN 0.658 nan 8.370 nan 0.000 0.531 195 K N -0.254 120.050 120.400 -0.160 0.000 2.413 195 K HA 0.461 4.782 4.320 0.001 0.000 0.204 195 K C 0.541 176.634 176.600 -0.845 0.000 1.041 195 K CA 0.060 56.121 56.287 -0.376 0.000 1.082 195 K CB 1.752 34.041 32.500 -0.352 0.000 0.871 195 K HN 0.221 nan 8.250 nan 0.000 0.535 196 G N 1.708 109.706 108.800 -1.337 0.000 2.340 196 G HA2 0.040 4.001 3.960 0.001 0.000 0.282 196 G HA3 0.040 4.001 3.960 0.001 0.000 0.282 196 G C -1.776 172.912 174.900 -0.353 0.000 1.312 196 G CA -0.951 43.545 45.100 -1.007 0.000 0.942 196 G HN 0.139 nan 8.290 nan 0.000 0.495 197 I N -1.654 118.820 120.570 -0.160 0.000 2.509 197 I HA 0.860 5.030 4.170 0.001 0.000 0.293 197 I C -0.904 175.135 176.117 -0.130 0.000 1.020 197 I CA -1.247 60.008 61.300 -0.075 0.000 1.088 197 I CB 1.766 39.754 38.000 -0.021 0.000 1.267 197 I HN 0.421 nan 8.210 nan 0.000 0.430 198 L N 5.826 126.953 121.223 -0.159 0.000 2.342 198 L HA 0.647 4.987 4.340 0.001 0.000 0.271 198 L C -0.021 176.548 176.870 -0.502 0.000 1.008 198 L CA -0.384 54.267 54.840 -0.316 0.000 0.818 198 L CB 1.682 43.608 42.059 -0.221 0.000 1.296 198 L HN 0.626 nan 8.230 nan 0.000 0.427 199 K N 0.859 120.758 120.400 -0.836 0.000 2.346 199 K HA 0.690 5.011 4.320 0.001 0.000 0.238 199 K C -1.564 174.563 176.600 -0.788 0.000 1.039 199 K CA -0.744 55.083 56.287 -0.767 0.000 0.861 199 K CB 1.952 34.073 32.500 -0.630 0.000 1.278 199 K HN 0.203 nan 8.250 nan 0.000 0.460 200 F N 0.821 120.797 119.950 0.044 0.000 2.444 200 F HA 0.171 4.699 4.527 0.001 0.000 0.342 200 F C 0.296 176.220 175.800 0.207 0.000 1.121 200 F CA -0.840 57.246 58.000 0.143 0.000 0.997 200 F CB 1.266 40.322 39.000 0.093 0.000 1.130 200 F HN 0.512 nan 8.300 nan 0.000 0.454 201 D N 1.861 122.469 120.400 0.347 0.000 2.525 201 D HA -0.085 4.556 4.640 0.001 0.000 0.235 201 D C 1.243 177.546 176.300 0.005 0.000 1.137 201 D CA 0.511 54.580 54.000 0.115 0.000 0.868 201 D CB 0.877 41.678 40.800 0.003 0.000 1.180 201 D HN 0.668 nan 8.370 nan 0.000 0.465 202 E N 2.372 122.559 120.200 -0.021 0.000 2.106 202 E HA -0.158 4.193 4.350 0.001 0.000 0.192 202 E C 0.996 177.525 176.600 -0.118 0.000 0.984 202 E CA 1.527 57.882 56.400 -0.076 0.000 0.806 202 E CB 0.261 29.940 29.700 -0.036 0.000 0.750 202 E HN 0.452 nan 8.360 nan 0.000 0.458 203 K N -1.315 119.035 120.400 -0.084 0.000 2.354 203 K HA 0.098 4.419 4.320 0.001 0.000 0.194 203 K C 1.468 178.033 176.600 -0.059 0.000 1.045 203 K CA 1.135 57.378 56.287 -0.074 0.000 1.026 203 K CB 0.787 33.257 32.500 -0.051 0.000 0.866 203 K HN 0.223 nan 8.250 nan 0.000 0.530 204 T N -2.382 112.147 114.554 -0.042 0.000 2.975 204 T HA 0.155 4.506 4.350 0.001 0.000 0.257 204 T C 0.642 175.381 174.700 0.066 0.000 1.003 204 T CA -0.301 61.810 62.100 0.018 0.000 0.932 204 T CB 0.326 69.218 68.868 0.040 0.000 1.087 204 T HN -0.153 nan 8.240 nan 0.000 0.512 205 K N 0.172 120.547 120.400 -0.042 0.000 3.495 205 K HA -0.168 4.153 4.320 0.001 0.000 0.315 205 K C 0.292 176.985 176.600 0.155 0.000 1.301 205 K CA 0.722 56.953 56.287 -0.093 0.000 0.985 205 K CB -1.647 30.746 32.500 -0.178 0.000 1.244 205 K HN 0.634 nan 8.250 nan 0.000 0.433 206 R N 0.608 121.167 120.500 0.099 0.000 2.410 206 R HA 0.324 4.665 4.340 0.001 0.000 0.288 206 R C 0.574 176.956 176.300 0.136 0.000 1.051 206 R CA -0.335 55.728 56.100 -0.062 0.000 1.021 206 R CB 0.507 30.736 30.300 -0.118 0.000 1.032 206 R HN 0.142 nan 8.270 nan 0.000 0.481 207 M N 4.777 124.427 119.600 0.084 0.000 2.248 207 M HA 0.031 4.511 4.480 0.001 0.000 0.345 207 M C -1.294 175.067 176.300 0.102 0.000 1.243 207 M CA 0.617 55.882 55.300 -0.057 0.000 1.090 207 M CB 0.282 32.867 32.600 -0.025 0.000 1.683 207 M HN 0.623 nan 8.290 nan 0.000 0.450 208 Y N 3.167 123.402 120.300 -0.107 0.000 2.571 208 Y HA 0.598 5.149 4.550 0.002 0.000 0.341 208 Y C -1.813 174.056 175.900 -0.051 0.000 1.076 208 Y CA -1.792 56.283 58.100 -0.042 0.000 1.029 208 Y CB 0.622 39.065 38.460 -0.029 0.000 1.308 208 Y HN 0.559 nan 8.280 nan 0.000 0.461 209 L N 3.265 124.501 121.223 0.022 0.000 2.360 209 L HA 0.638 4.979 4.340 0.001 0.000 0.276 209 L C 0.585 177.426 176.870 -0.048 0.000 1.121 209 L CA 0.797 55.602 54.840 -0.057 0.000 0.845 209 L CB 0.851 42.920 42.059 0.016 0.000 1.143 209 L HN 1.001 nan 8.230 nan 0.000 0.452 210 A N 4.483 127.197 122.820 -0.177 0.000 1.920 210 A HA 0.776 5.096 4.320 0.001 0.000 0.209 210 A C 0.678 178.256 177.584 -0.011 0.000 1.229 210 A CA 0.735 52.714 52.037 -0.097 0.000 0.671 210 A CB -0.157 18.719 19.000 -0.206 0.000 0.886 210 A HN 0.960 nan 8.150 nan 0.000 0.461 211 A N -1.255 121.541 122.820 -0.039 0.000 2.589 211 A HA 0.617 4.938 4.320 0.001 0.000 0.296 211 A C -1.088 176.459 177.584 -0.062 0.000 1.062 211 A CA -0.557 51.432 52.037 -0.079 0.000 0.686 211 A CB 0.409 19.352 19.000 -0.096 0.000 1.282 211 A HN 1.020 nan 8.150 nan 0.000 0.404 212 Y N -0.360 119.907 120.300 -0.055 0.000 2.524 212 Y HA 0.833 5.384 4.550 0.001 0.000 0.344 212 Y C -0.780 175.152 175.900 0.053 0.000 1.012 212 Y CA -1.659 56.371 58.100 -0.117 0.000 1.068 212 Y CB 0.483 38.879 38.460 -0.107 0.000 1.249 212 Y HN 0.583 nan 8.280 nan 0.000 0.468 213 Y N 2.096 122.477 120.300 0.135 0.000 2.330 213 Y HA 0.233 4.783 4.550 0.001 0.000 0.341 213 Y C -1.445 174.557 175.900 0.170 0.000 1.278 213 Y CA -2.674 55.479 58.100 0.088 0.000 1.453 213 Y CB 0.098 38.620 38.460 0.103 0.000 1.342 213 Y HN 0.475 nan 8.280 nan 0.000 0.590 214 P HA -0.141 nan 4.420 nan 0.000 0.215 214 P C 1.089 178.530 177.300 0.236 0.000 1.153 214 P CA 2.569 65.815 63.100 0.243 0.000 0.853 214 P CB -0.052 31.786 31.700 0.230 0.000 0.788 215 T N -4.685 110.017 114.554 0.247 0.000 3.227 215 T HA 0.110 4.461 4.350 0.001 0.000 0.257 215 T C 0.783 175.569 174.700 0.142 0.000 1.162 215 T CA 0.113 62.315 62.100 0.171 0.000 1.051 215 T CB -0.397 68.569 68.868 0.164 0.000 0.953 215 T HN 0.020 nan 8.240 nan 0.000 0.535 216 S N 0.247 116.054 115.700 0.178 0.000 2.806 216 S HA 0.773 5.244 4.470 0.001 0.000 0.306 216 S C -1.148 173.454 174.600 0.004 0.000 1.167 216 S CA -0.281 57.958 58.200 0.065 0.000 0.847 216 S CB 1.761 64.976 63.200 0.025 0.000 1.216 216 S HN 0.679 nan 8.310 nan 0.000 0.532 217 S N 0.143 115.708 115.700 -0.225 0.000 2.625 217 S HA 0.580 5.051 4.470 0.001 0.000 0.271 217 S C -2.751 171.502 174.600 -0.579 0.000 1.161 217 S CA -1.047 56.805 58.200 -0.580 0.000 0.820 217 S CB 0.974 63.966 63.200 -0.346 0.000 1.137 217 S HN 0.391 nan 8.310 nan 0.000 0.470 218 P HA -0.046 nan 4.420 nan 0.000 0.216 218 P C 1.206 178.350 177.300 -0.261 0.000 1.150 218 P CA 1.165 64.039 63.100 -0.376 0.000 0.837 218 P CB 0.091 31.618 31.700 -0.288 0.000 0.786 219 E N -0.683 119.375 120.200 -0.236 0.000 2.106 219 E HA -0.194 4.157 4.350 0.001 0.000 0.192 219 E C 1.684 178.171 176.600 -0.188 0.000 0.984 219 E CA 1.037 57.331 56.400 -0.176 0.000 0.806 219 E CB -0.554 29.063 29.700 -0.138 0.000 0.750 219 E HN 0.248 nan 8.360 nan 0.000 0.458 220 D N 0.580 120.852 120.400 -0.213 0.000 2.104 220 D HA -0.133 4.507 4.640 0.001 0.000 0.194 220 D C 1.996 178.116 176.300 -0.300 0.000 0.994 220 D CA 0.760 54.632 54.000 -0.214 0.000 0.830 220 D CB 0.013 40.695 40.800 -0.197 0.000 0.959 220 D HN -0.078 nan 8.370 nan 0.000 0.452 221 V N 0.593 120.288 119.914 -0.364 0.000 2.255 221 V HA -0.244 3.877 4.120 0.001 0.000 0.247 221 V C 2.790 178.656 176.094 -0.380 0.000 1.051 221 V CA 1.419 63.407 62.300 -0.519 0.000 1.018 221 V CB -0.558 31.025 31.823 -0.401 0.000 0.641 221 V HN 0.307 nan 8.190 nan 0.000 0.445 222 L N -0.353 120.724 121.223 -0.243 0.000 2.013 222 L HA -0.257 4.084 4.340 0.001 0.000 0.212 222 L C 2.610 179.382 176.870 -0.163 0.000 1.073 222 L CA 1.948 56.684 54.840 -0.173 0.000 0.753 222 L CB -0.717 41.269 42.059 -0.123 0.000 0.890 222 L HN 0.428 nan 8.230 nan 0.000 0.432 223 E N -0.133 119.972 120.200 -0.158 0.000 2.267 223 E HA -0.165 4.186 4.350 0.001 0.000 0.197 223 E C 0.754 177.280 176.600 -0.122 0.000 0.998 223 E CA 0.757 57.084 56.400 -0.122 0.000 0.830 223 E CB -0.082 29.553 29.700 -0.109 0.000 0.751 223 E HN 0.580 nan 8.360 nan 0.000 0.491 224 N N 0.624 119.218 118.700 -0.177 0.000 2.389 224 N HA 0.069 4.810 4.740 0.001 0.000 0.260 224 N C -0.937 174.493 175.510 -0.133 0.000 1.191 224 N CA 0.124 53.096 53.050 -0.131 0.000 0.885 224 N CB 1.285 39.686 38.487 -0.145 0.000 1.162 224 N HN -0.118 nan 8.380 nan 0.000 0.512 225 T N -0.932 113.507 114.554 -0.190 0.000 2.881 225 T HA 0.232 4.583 4.350 0.001 0.000 0.291 225 T C 1.303 175.863 174.700 -0.233 0.000 0.990 225 T CA -0.596 61.313 62.100 -0.317 0.000 0.976 225 T CB 1.996 70.610 68.868 -0.423 0.000 0.970 225 T HN 0.174 nan 8.240 nan 0.000 0.438 226 G N 2.165 110.885 108.800 -0.134 0.000 2.535 226 G HA2 0.135 4.096 3.960 0.001 0.000 0.218 226 G HA3 0.135 4.096 3.960 0.001 0.000 0.218 226 G C 0.185 175.151 174.900 0.109 0.000 1.122 226 G CA 0.463 45.586 45.100 0.038 0.000 0.769 226 G HN 0.657 nan 8.290 nan 0.000 0.549 227 F N -1.520 118.504 119.950 0.124 0.000 2.611 227 F HA 0.658 5.186 4.527 0.001 0.000 0.324 227 F C -0.517 175.327 175.800 0.074 0.000 1.061 227 F CA -2.521 55.535 58.000 0.093 0.000 0.954 227 F CB 0.653 39.711 39.000 0.097 0.000 1.301 227 F HN -0.174 nan 8.300 nan 0.000 0.482 228 D N 0.932 121.483 120.400 0.251 0.000 2.423 228 D HA 0.415 5.056 4.640 0.001 0.000 0.238 228 D C -0.933 175.476 176.300 0.182 0.000 1.142 228 D CA 0.470 54.557 54.000 0.144 0.000 0.884 228 D CB 0.732 41.607 40.800 0.124 0.000 1.199 228 D HN 0.638 nan 8.370 nan 0.000 0.438 229 L N 1.596 122.874 121.223 0.092 0.000 2.359 229 L HA 0.316 4.657 4.340 0.001 0.000 0.256 229 L C -0.896 176.022 176.870 0.079 0.000 1.026 229 L CA -1.042 53.859 54.840 0.102 0.000 0.828 229 L CB 2.125 44.209 42.059 0.041 0.000 1.406 229 L HN 0.333 nan 8.230 nan 0.000 0.413 230 D N 0.490 120.956 120.400 0.110 0.000 2.499 230 D HA 0.246 4.887 4.640 0.001 0.000 0.225 230 D C 0.634 177.000 176.300 0.109 0.000 1.124 230 D CA -0.381 53.673 54.000 0.090 0.000 0.938 230 D CB 1.224 42.072 40.800 0.080 0.000 1.014 230 D HN 0.285 nan 8.370 nan 0.000 0.517 231 V N 1.064 121.012 119.914 0.058 0.000 3.129 231 V HA 0.036 4.157 4.120 0.001 0.000 0.259 231 V C 1.068 177.199 176.094 0.062 0.000 1.116 231 V CA 0.495 62.823 62.300 0.047 0.000 1.127 231 V CB -0.972 30.839 31.823 -0.020 0.000 0.742 231 V HN 0.493 nan 8.190 nan 0.000 0.474 232 S N 0.992 116.720 115.700 0.047 0.000 3.900 232 S HA 0.428 4.899 4.470 0.001 0.000 0.248 232 S C 0.416 175.048 174.600 0.054 0.000 1.310 232 S CA 0.126 58.350 58.200 0.041 0.000 0.915 232 S CB -0.048 63.163 63.200 0.019 0.000 1.588 232 S HN 0.732 nan 8.310 nan 0.000 0.472 233 K N -0.273 120.179 120.400 0.087 0.000 1.658 233 K HA 0.123 4.443 4.320 0.001 0.000 0.116 233 K C 0.111 176.792 176.600 0.135 0.000 2.136 233 K CA 0.338 56.682 56.287 0.094 0.000 0.963 233 K CB -0.472 32.079 32.500 0.085 0.000 2.269 233 K HN 0.604 nan 8.250 nan 0.000 0.354 234 A N 1.404 124.319 122.820 0.159 0.000 2.371 234 A HA 0.545 4.865 4.320 0.001 0.000 0.257 234 A C 0.146 177.833 177.584 0.173 0.000 1.089 234 A CA -0.070 52.076 52.037 0.183 0.000 0.794 234 A CB 0.523 19.688 19.000 0.274 0.000 1.029 234 A HN 0.268 nan 8.150 nan 0.000 0.488 235 V N -0.007 119.913 119.914 0.010 0.000 3.001 235 V HA 0.677 4.798 4.120 0.001 0.000 0.314 235 V C -0.229 175.535 176.094 -0.550 0.000 1.099 235 V CA -0.868 61.361 62.300 -0.119 0.000 0.989 235 V CB 1.611 33.395 31.823 -0.065 0.000 1.040 235 V HN 0.993 nan 8.190 nan 0.000 0.434 236 E N 2.687 122.492 120.200 -0.657 0.000 2.259 236 E HA 0.440 4.791 4.350 0.001 0.000 0.281 236 E C -0.661 175.726 176.600 -0.355 0.000 1.037 236 E CA -0.592 55.282 56.400 -0.876 0.000 0.854 236 E CB 1.105 30.536 29.700 -0.449 0.000 1.051 236 E HN 0.737 nan 8.360 nan 0.000 0.409 237 L N 3.167 124.239 121.223 -0.252 0.000 2.476 237 L HA 0.203 4.544 4.340 0.001 0.000 0.255 237 L C 0.578 177.406 176.870 -0.070 0.000 1.218 237 L CA -0.178 54.605 54.840 -0.095 0.000 0.819 237 L CB 0.433 42.494 42.059 0.003 0.000 1.119 237 L HN 0.622 nan 8.230 nan 0.000 0.485 238 E N 0.256 120.418 120.200 -0.064 0.000 2.214 238 E HA 0.483 4.834 4.350 0.001 0.000 0.274 238 E C -0.495 176.035 176.600 -0.116 0.000 0.977 238 E CA -0.891 55.475 56.400 -0.057 0.000 0.827 238 E CB 1.541 31.217 29.700 -0.040 0.000 1.130 238 E HN 0.641 nan 8.360 nan 0.000 0.394 239 A N 3.313 126.068 122.820 -0.108 0.000 2.547 239 A HA 0.139 4.460 4.320 0.001 0.000 0.233 239 A C -2.094 175.301 177.584 -0.315 0.000 1.067 239 A CA -0.762 51.110 52.037 -0.275 0.000 0.763 239 A CB -0.602 18.389 19.000 -0.016 0.000 1.007 239 A HN 0.340 nan 8.150 nan 0.000 0.506 240 P HA 0.145 nan 4.420 nan 0.000 0.267 240 P C -0.607 176.622 177.300 -0.119 0.000 1.205 240 P CA 0.033 62.959 63.100 -0.290 0.000 0.765 240 P CB 0.386 31.872 31.700 -0.357 0.000 0.828 241 D N 5.065 125.437 120.400 -0.047 0.000 2.451 241 D HA -0.025 4.616 4.640 0.001 0.000 0.254 241 D C -1.356 174.942 176.300 -0.004 0.000 1.204 241 D CA -1.055 52.938 54.000 -0.012 0.000 0.896 241 D CB 0.350 41.150 40.800 -0.000 0.000 1.136 241 D HN 0.202 nan 8.370 nan 0.000 0.499 242 P HA -0.222 nan 4.420 nan 0.000 0.218 242 P C 0.877 178.181 177.300 0.007 0.000 1.146 242 P CA 1.563 64.680 63.100 0.030 0.000 0.820 242 P CB 0.103 31.835 31.700 0.053 0.000 0.778 243 A N -0.989 121.828 122.820 -0.005 0.000 1.972 243 A HA -0.142 4.179 4.320 0.001 0.000 0.219 243 A C 2.202 179.771 177.584 -0.025 0.000 1.169 243 A CA 1.663 53.688 52.037 -0.019 0.000 0.635 243 A CB -1.499 17.483 19.000 -0.031 0.000 0.810 243 A HN 0.065 nan 8.150 nan 0.000 0.446 244 V N 0.454 120.358 119.914 -0.017 0.000 2.323 244 V HA -0.182 3.939 4.120 0.001 0.000 0.244 244 V C 2.359 178.446 176.094 -0.012 0.000 1.041 244 V CA 1.405 63.703 62.300 -0.003 0.000 1.025 244 V CB -0.708 31.139 31.823 0.040 0.000 0.656 244 V HN 0.484 nan 8.190 nan 0.000 0.451 245 I N 0.404 120.964 120.570 -0.017 0.000 2.264 245 I HA -0.237 3.934 4.170 0.001 0.000 0.248 245 I C 2.458 178.536 176.117 -0.065 0.000 1.111 245 I CA 1.666 62.947 61.300 -0.032 0.000 1.382 245 I CB -1.203 36.789 38.000 -0.013 0.000 1.060 245 I HN 0.402 nan 8.210 nan 0.000 0.418 246 K N 0.888 121.252 120.400 -0.060 0.000 2.026 246 K HA -0.214 4.107 4.320 0.001 0.000 0.208 246 K C 2.248 178.814 176.600 -0.057 0.000 1.048 246 K CA 1.264 57.508 56.287 -0.072 0.000 0.929 246 K CB -0.248 32.223 32.500 -0.047 0.000 0.713 246 K HN 0.126 nan 8.250 nan 0.000 0.439 247 L N 1.940 123.139 121.223 -0.040 0.000 1.989 247 L HA -0.181 4.160 4.340 0.001 0.000 0.211 247 L C 2.181 179.033 176.870 -0.031 0.000 1.071 247 L CA 1.570 56.391 54.840 -0.032 0.000 0.749 247 L CB -0.413 41.632 42.059 -0.023 0.000 0.890 247 L HN 0.214 nan 8.230 nan 0.000 0.431 248 I N -0.886 119.667 120.570 -0.027 0.000 2.163 248 I HA -0.344 3.827 4.170 0.001 0.000 0.243 248 I C 2.620 178.717 176.117 -0.032 0.000 1.085 248 I CA 1.482 62.768 61.300 -0.023 0.000 1.347 248 I CB -0.403 37.586 38.000 -0.019 0.000 1.044 248 I HN 0.295 nan 8.210 nan 0.000 0.408 249 R N 0.328 120.796 120.500 -0.053 0.000 2.073 249 R HA -0.112 4.228 4.340 0.001 0.000 0.229 249 R C 2.158 178.425 176.300 -0.056 0.000 1.120 249 R CA 1.262 57.323 56.100 -0.065 0.000 0.967 249 R CB -0.189 30.043 30.300 -0.114 0.000 0.862 249 R HN 0.351 nan 8.270 nan 0.000 0.436 250 E N 0.203 120.371 120.200 -0.054 0.000 2.057 250 E HA -0.086 4.265 4.350 0.001 0.000 0.190 250 E C 1.754 178.331 176.600 -0.038 0.000 0.969 250 E CA 0.873 57.247 56.400 -0.045 0.000 0.812 250 E CB 0.288 29.962 29.700 -0.043 0.000 0.777 250 E HN 0.151 nan 8.360 nan 0.000 0.455 251 E N -0.152 120.026 120.200 -0.036 0.000 2.057 251 E HA -0.002 4.349 4.350 0.001 0.000 0.190 251 E C 1.774 178.352 176.600 -0.036 0.000 0.969 251 E CA 0.436 56.815 56.400 -0.036 0.000 0.812 251 E CB 0.058 29.738 29.700 -0.034 0.000 0.777 251 E HN 0.072 nan 8.360 nan 0.000 0.455 252 I N 0.632 121.184 120.570 -0.030 0.000 2.110 252 I HA -0.151 4.020 4.170 0.001 0.000 0.236 252 I C 0.670 176.777 176.117 -0.016 0.000 1.068 252 I CA 1.327 62.611 61.300 -0.026 0.000 1.333 252 I CB 0.140 38.128 38.000 -0.020 0.000 1.054 252 I HN -0.017 nan 8.210 nan 0.000 0.402 253 D N -0.924 119.472 120.400 -0.007 0.000 2.613 253 D HA 0.223 4.864 4.640 0.001 0.000 0.312 253 D C -1.961 174.330 176.300 -0.014 0.000 1.202 253 D CA -1.659 52.346 54.000 0.008 0.000 0.825 253 D CB 0.606 41.439 40.800 0.055 0.000 1.113 253 D HN -0.047 nan 8.370 nan 0.000 0.502 254 P HA 0.032 nan 4.420 nan 0.000 0.218 254 P C 1.384 178.663 177.300 -0.035 0.000 1.149 254 P CA 0.701 63.781 63.100 -0.033 0.000 0.817 254 P CB 0.355 32.035 31.700 -0.034 0.000 0.785 255 G N -0.839 107.937 108.800 -0.040 0.000 2.920 255 G HA2 -0.119 3.842 3.960 0.001 0.000 0.208 255 G HA3 -0.119 3.842 3.960 0.001 0.000 0.208 255 G C 0.241 175.101 174.900 -0.066 0.000 1.159 255 G CA -0.104 44.965 45.100 -0.052 0.000 0.784 255 G HN 0.242 nan 8.290 nan 0.000 0.535 256 Q N -1.303 118.465 119.800 -0.054 0.000 2.435 256 Q HA -0.276 4.065 4.340 0.001 0.000 0.312 256 Q C 1.616 177.541 176.000 -0.126 0.000 1.333 256 Q CA 0.071 55.839 55.803 -0.059 0.000 0.883 256 Q CB -1.548 27.163 28.738 -0.046 0.000 1.170 256 Q HN 0.548 nan 8.270 nan 0.000 0.443 257 A N -0.780 121.919 122.820 -0.202 0.000 1.970 257 A HA 0.062 4.383 4.320 0.001 0.000 0.216 257 A C 1.124 178.245 177.584 -0.772 0.000 1.170 257 A CA 1.255 52.987 52.037 -0.507 0.000 0.645 257 A CB 0.112 18.732 19.000 -0.634 0.000 0.816 257 A HN 0.463 nan 8.150 nan 0.000 0.447 258 F N -1.773 118.160 119.950 -0.028 0.000 2.834 258 F HA 0.413 4.941 4.527 0.001 0.000 0.332 258 F C 0.035 175.824 175.800 -0.018 0.000 1.056 258 F CA -0.509 57.477 58.000 -0.023 0.000 1.178 258 F CB 0.873 39.854 39.000 -0.032 0.000 1.037 258 F HN -0.115 nan 8.300 nan 0.000 0.580 259 I N 2.180 122.816 120.570 0.109 0.000 2.437 259 I HA 0.322 4.493 4.170 0.001 0.000 0.279 259 I C -0.847 175.281 176.117 0.018 0.000 1.028 259 I CA -0.575 60.763 61.300 0.062 0.000 1.142 259 I CB 0.917 38.949 38.000 0.053 0.000 1.266 259 I HN -0.028 nan 8.210 nan 0.000 0.461 260 Q N 4.370 124.179 119.800 0.015 0.000 2.257 260 Q HA 0.470 4.811 4.340 0.001 0.000 0.255 260 Q C 0.100 176.107 176.000 0.011 0.000 0.920 260 Q CA -0.447 55.358 55.803 0.002 0.000 0.927 260 Q CB 2.316 31.054 28.738 -0.001 0.000 1.229 260 Q HN 0.549 nan 8.270 nan 0.000 0.433 261 V N 0.191 120.108 119.914 0.006 0.000 3.083 261 V HA 0.633 4.754 4.120 0.001 0.000 0.306 261 V C -1.925 174.192 176.094 0.039 0.000 1.077 261 V CA -1.382 60.928 62.300 0.018 0.000 1.073 261 V CB -0.205 31.622 31.823 0.007 0.000 1.081 261 V HN 0.676 nan 8.190 nan 0.000 0.474 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P CA 0.000 63.136 63.100 0.061 0.000 0.800 262 P CB 0.000 31.744 31.700 0.073 0.000 0.726