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 3gah_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIYTKNGDKG QTRIIGKQIL YKNDPRVAAY GEVDELNSWV GYTKSLINSH DATA SEQUENCE TQVLSNELEE IQQLLFDCGH DLATPADDER HSFKFKQEQP TVWLEEKIDN DATA SEQUENCE YTQVVPAVKK HILPGGTQLA SALHVARTIT RRAERQIVQL MREEQINQDV DATA SEQUENCE LIFINRLSDY FFAAARYANY LEQQPDMLYR NSKDVF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.475 176.600 -0.208 0.000 0.988 2 K CA 0.000 56.146 56.287 -0.236 0.000 0.838 2 K CB 0.000 32.258 32.500 -0.403 0.000 1.064 3 I N 1.153 121.675 120.570 -0.081 0.000 2.676 3 I HA 0.033 4.204 4.170 0.001 0.000 0.259 3 I C 0.318 176.475 176.117 0.066 0.000 1.194 3 I CA 0.132 61.444 61.300 0.021 0.000 1.473 3 I CB -0.370 37.683 38.000 0.090 0.000 1.096 3 I HN 0.438 nan 8.210 nan 0.000 0.443 4 Y N 1.384 121.697 120.300 0.021 0.000 2.425 4 Y HA 0.537 5.087 4.550 0.001 0.000 0.347 4 Y C 1.462 177.372 175.900 0.017 0.000 0.976 4 Y CA -0.569 57.543 58.100 0.020 0.000 1.190 4 Y CB 0.426 38.897 38.460 0.018 0.000 1.136 4 Y HN 0.059 nan 8.280 nan 0.000 0.517 5 T N -0.819 113.777 114.554 0.071 0.000 3.037 5 T HA 0.103 4.453 4.350 0.001 0.000 0.252 5 T C 0.857 175.598 174.700 0.068 0.000 1.073 5 T CA 0.408 62.520 62.100 0.020 0.000 1.091 5 T CB -0.301 68.574 68.868 0.011 0.000 0.935 5 T HN 0.833 nan 8.240 nan 0.000 0.488 6 K N 0.165 120.633 120.400 0.113 0.000 3.547 6 K HA -0.206 4.115 4.320 0.001 0.000 0.309 6 K C 0.699 177.332 176.600 0.056 0.000 1.324 6 K CA 0.937 57.281 56.287 0.095 0.000 0.988 6 K CB -1.901 30.658 32.500 0.100 0.000 1.261 6 K HN 0.331 nan 8.250 nan 0.000 0.444 7 N N 0.500 119.226 118.700 0.043 0.000 2.364 7 N HA -0.081 4.660 4.740 0.001 0.000 0.183 7 N C 1.681 177.204 175.510 0.023 0.000 1.022 7 N CA 1.655 54.720 53.050 0.025 0.000 0.883 7 N CB -0.151 38.346 38.487 0.016 0.000 0.965 7 N HN 0.526 nan 8.380 nan 0.000 0.438 8 G N -0.276 108.545 108.800 0.034 0.000 3.141 8 G HA2 -0.058 3.902 3.960 0.001 0.000 0.218 8 G HA3 -0.058 3.902 3.960 0.001 0.000 0.218 8 G C 0.778 175.699 174.900 0.036 0.000 1.170 8 G CA -0.128 44.991 45.100 0.032 0.000 0.769 8 G HN 0.097 nan 8.290 nan 0.000 0.546 9 D N 0.645 121.066 120.400 0.036 0.000 2.348 9 D HA 0.008 4.649 4.640 0.001 0.000 0.216 9 D C 1.839 178.161 176.300 0.036 0.000 0.970 9 D CA 0.770 54.791 54.000 0.036 0.000 0.889 9 D CB 0.219 41.040 40.800 0.035 0.000 0.912 9 D HN 0.305 nan 8.370 nan 0.000 0.524 10 K N -0.762 119.660 120.400 0.037 0.000 2.440 10 K HA 0.299 4.620 4.320 0.001 0.000 0.206 10 K C 0.774 177.421 176.600 0.077 0.000 1.025 10 K CA 0.135 56.452 56.287 0.050 0.000 1.135 10 K CB 1.181 33.706 32.500 0.042 0.000 0.856 10 K HN 0.039 nan 8.250 nan 0.000 0.502 11 G N 1.339 110.182 108.800 0.070 0.000 2.157 11 G HA2 -0.264 3.697 3.960 0.001 0.000 0.239 11 G HA3 -0.264 3.697 3.960 0.001 0.000 0.239 11 G C -0.168 174.793 174.900 0.103 0.000 0.982 11 G CA -0.152 45.014 45.100 0.111 0.000 0.650 11 G HN 0.351 nan 8.290 nan 0.000 0.527 12 Q N -0.595 119.207 119.800 0.002 0.000 2.351 12 Q HA 0.800 5.140 4.340 0.001 0.000 0.273 12 Q C -0.231 175.746 176.000 -0.039 0.000 1.077 12 Q CA -0.212 55.533 55.803 -0.096 0.000 0.843 12 Q CB 2.464 31.064 28.738 -0.230 0.000 1.367 12 Q HN 0.211 nan 8.270 nan 0.000 0.449 13 T N -0.408 114.124 114.554 -0.037 0.000 2.711 13 T HA 0.500 4.851 4.350 0.001 0.000 0.302 13 T C -1.694 173.009 174.700 0.006 0.000 1.373 13 T CA -0.670 61.432 62.100 0.004 0.000 1.000 13 T CB 1.330 70.220 68.868 0.037 0.000 1.483 13 T HN 0.500 nan 8.240 nan 0.000 0.499 14 R N 1.192 121.709 120.500 0.028 0.000 2.711 14 R HA 0.721 5.062 4.340 0.001 0.000 0.284 14 R C 0.080 176.408 176.300 0.047 0.000 0.968 14 R CA -0.833 55.279 56.100 0.020 0.000 0.924 14 R CB 1.549 31.848 30.300 -0.001 0.000 1.162 14 R HN 0.679 nan 8.270 nan 0.000 0.465 15 I N -1.345 119.239 120.570 0.024 0.000 3.501 15 I HA 0.475 4.646 4.170 0.001 0.000 0.297 15 I C 0.148 176.195 176.117 -0.116 0.000 1.199 15 I CA -1.121 60.177 61.300 -0.004 0.000 0.987 15 I CB 0.717 38.743 38.000 0.043 0.000 1.365 15 I HN 0.409 nan 8.210 nan 0.000 0.574 16 I N 1.666 122.105 120.570 -0.218 0.000 2.710 16 I HA 0.163 4.334 4.170 0.001 0.000 0.286 16 I C 1.310 177.178 176.117 -0.414 0.000 1.181 16 I CA 1.400 62.482 61.300 -0.363 0.000 1.430 16 I CB 0.464 38.189 38.000 -0.460 0.000 1.367 16 I HN 1.061 nan 8.210 nan 0.000 0.577 17 G N 4.685 113.167 108.800 -0.529 0.000 2.195 17 G HA2 -0.316 3.645 3.960 0.001 0.000 0.246 17 G HA3 -0.316 3.645 3.960 0.001 0.000 0.246 17 G C 0.717 175.577 174.900 -0.067 0.000 0.984 17 G CA 0.250 45.217 45.100 -0.223 0.000 0.633 17 G HN 0.736 nan 8.290 nan 0.000 0.525 18 K N -1.604 118.747 120.400 -0.082 0.000 3.553 18 K HA -0.164 4.157 4.320 0.001 0.000 0.303 18 K C 0.457 177.042 176.600 -0.024 0.000 1.327 18 K CA 1.419 57.683 56.287 -0.037 0.000 0.983 18 K CB -1.120 31.371 32.500 -0.015 0.000 1.275 18 K HN 0.553 nan 8.250 nan 0.000 0.453 19 Q N 0.879 120.665 119.800 -0.023 0.000 2.337 19 Q HA 0.213 4.553 4.340 0.001 0.000 0.270 19 Q C 0.441 176.430 176.000 -0.018 0.000 1.002 19 Q CA 0.540 56.334 55.803 -0.015 0.000 0.888 19 Q CB 0.469 29.203 28.738 -0.006 0.000 1.222 19 Q HN 0.287 nan 8.270 nan 0.000 0.400 20 I N 3.820 124.370 120.570 -0.032 0.000 2.365 20 I HA 0.255 4.425 4.170 0.001 0.000 0.291 20 I C 0.075 176.148 176.117 -0.074 0.000 1.004 20 I CA -0.203 61.062 61.300 -0.058 0.000 1.311 20 I CB 0.555 38.504 38.000 -0.086 0.000 1.401 20 I HN 0.254 nan 8.210 nan 0.000 0.491 21 L N 5.701 126.883 121.223 -0.068 0.000 2.333 21 L HA 0.481 4.822 4.340 0.001 0.000 0.263 21 L C -0.798 176.013 176.870 -0.098 0.000 1.014 21 L CA -1.005 53.804 54.840 -0.051 0.000 0.820 21 L CB 1.769 43.847 42.059 0.032 0.000 1.352 21 L HN 0.330 nan 8.230 nan 0.000 0.421 22 Y N 0.652 120.955 120.300 0.006 0.000 2.457 22 Y HA -0.001 4.550 4.550 0.001 0.000 0.341 22 Y C 1.340 177.233 175.900 -0.013 0.000 1.240 22 Y CA 0.150 58.249 58.100 -0.001 0.000 1.437 22 Y CB 0.553 39.011 38.460 -0.004 0.000 1.328 22 Y HN 0.439 nan 8.280 nan 0.000 0.588 23 K N 0.923 121.424 120.400 0.169 0.000 2.362 23 K HA -0.131 4.189 4.320 0.001 0.000 0.200 23 K C 0.999 177.615 176.600 0.026 0.000 1.046 23 K CA 1.126 57.449 56.287 0.061 0.000 0.952 23 K CB -0.066 32.461 32.500 0.045 0.000 0.753 23 K HN 0.623 nan 8.250 nan 0.000 0.466 24 N N 0.590 119.323 118.700 0.054 0.000 2.322 24 N HA -0.095 4.646 4.740 0.001 0.000 0.194 24 N C -0.140 175.375 175.510 0.009 0.000 1.126 24 N CA 0.207 53.260 53.050 0.005 0.000 0.845 24 N CB -0.064 38.413 38.487 -0.018 0.000 0.976 24 N HN 0.056 nan 8.380 nan 0.000 0.475 25 D N 2.382 122.808 120.400 0.043 0.000 2.472 25 D HA -0.015 4.626 4.640 0.001 0.000 0.237 25 D C -1.143 175.154 176.300 -0.004 0.000 1.141 25 D CA -1.104 52.919 54.000 0.039 0.000 0.875 25 D CB 1.819 42.657 40.800 0.064 0.000 1.192 25 D HN 0.042 nan 8.370 nan 0.000 0.450 26 P HA -0.195 nan 4.420 nan 0.000 0.217 26 P C 1.402 178.695 177.300 -0.010 0.000 1.148 26 P CA 1.132 64.229 63.100 -0.005 0.000 0.828 26 P CB 0.163 31.870 31.700 0.011 0.000 0.783 27 R N 0.158 120.667 120.500 0.015 0.000 2.066 27 R HA -0.072 4.269 4.340 0.001 0.000 0.232 27 R C 2.162 178.404 176.300 -0.097 0.000 1.131 27 R CA 1.435 57.568 56.100 0.054 0.000 0.955 27 R CB -0.703 29.677 30.300 0.134 0.000 0.851 27 R HN -0.016 nan 8.270 nan 0.000 0.432 28 V N 1.266 121.049 119.914 -0.218 0.000 2.343 28 V HA -0.228 3.893 4.120 0.001 0.000 0.247 28 V C 2.534 178.316 176.094 -0.520 0.000 1.051 28 V CA 1.910 63.851 62.300 -0.599 0.000 1.036 28 V CB -0.835 30.819 31.823 -0.282 0.000 0.654 28 V HN 0.537 nan 8.190 nan 0.000 0.451 29 A N 0.084 122.756 122.820 -0.247 0.000 1.908 29 A HA -0.140 4.181 4.320 0.001 0.000 0.218 29 A C 2.443 179.938 177.584 -0.150 0.000 1.181 29 A CA 2.218 54.155 52.037 -0.168 0.000 0.627 29 A CB -0.806 18.140 19.000 -0.090 0.000 0.818 29 A HN 0.576 nan 8.150 nan 0.000 0.445 30 A N -0.301 122.453 122.820 -0.110 0.000 1.858 30 A HA -0.088 4.232 4.320 0.001 0.000 0.216 30 A C 2.166 179.762 177.584 0.019 0.000 1.190 30 A CA 1.711 53.735 52.037 -0.021 0.000 0.617 30 A CB -1.066 17.956 19.000 0.037 0.000 0.827 30 A HN 1.065 nan 8.150 nan 0.000 0.443 31 Y N -1.163 119.139 120.300 0.003 0.000 2.457 31 Y HA 0.298 4.849 4.550 0.001 0.000 0.292 31 Y C 2.113 178.010 175.900 -0.005 0.000 1.125 31 Y CA 0.246 58.345 58.100 -0.002 0.000 1.254 31 Y CB -1.167 37.296 38.460 0.004 0.000 1.012 31 Y HN 0.093 nan 8.280 nan 0.000 0.555 32 G N 1.004 109.685 108.800 -0.199 0.000 2.418 32 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 32 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 32 G C 1.541 176.421 174.900 -0.032 0.000 1.158 32 G CA 0.956 45.993 45.100 -0.106 0.000 0.771 32 G HN 0.381 nan 8.290 nan 0.000 0.545 33 E N 0.385 120.566 120.200 -0.032 0.000 2.106 33 E HA -0.059 4.292 4.350 0.001 0.000 0.192 33 E C 2.852 179.464 176.600 0.019 0.000 0.984 33 E CA 0.601 56.996 56.400 -0.008 0.000 0.806 33 E CB -0.360 29.333 29.700 -0.011 0.000 0.750 33 E HN 0.323 nan 8.360 nan 0.000 0.458 34 V N 1.934 121.869 119.914 0.036 0.000 2.407 34 V HA -0.248 3.873 4.120 0.001 0.000 0.248 34 V C 2.222 178.321 176.094 0.009 0.000 1.055 34 V CA 2.044 64.369 62.300 0.041 0.000 1.049 34 V CB -0.511 31.343 31.823 0.051 0.000 0.662 34 V HN 0.172 nan 8.190 nan 0.000 0.455 35 D N 0.035 120.437 120.400 0.004 0.000 2.117 35 D HA -0.218 4.422 4.640 0.001 0.000 0.197 35 D C 2.207 178.508 176.300 0.001 0.000 0.987 35 D CA 1.632 55.611 54.000 -0.036 0.000 0.829 35 D CB -0.071 40.734 40.800 0.009 0.000 0.961 35 D HN 0.582 nan 8.370 nan 0.000 0.460 36 E N -0.753 119.462 120.200 0.026 0.000 2.051 36 E HA -0.194 4.157 4.350 0.001 0.000 0.192 36 E C 2.162 178.822 176.600 0.100 0.000 0.991 36 E CA 0.781 57.213 56.400 0.052 0.000 0.799 36 E CB -0.225 29.492 29.700 0.027 0.000 0.748 36 E HN 0.262 nan 8.360 nan 0.000 0.449 37 L N 1.646 122.921 121.223 0.087 0.000 2.012 37 L HA -0.203 4.138 4.340 0.001 0.000 0.210 37 L C 1.912 178.880 176.870 0.163 0.000 1.073 37 L CA 2.237 57.160 54.840 0.139 0.000 0.748 37 L CB -0.916 41.218 42.059 0.126 0.000 0.891 37 L HN 0.204 nan 8.230 nan 0.000 0.431 38 N N -1.559 117.191 118.700 0.083 0.000 2.104 38 N HA -0.208 4.532 4.740 0.001 0.000 0.190 38 N C 1.750 177.303 175.510 0.072 0.000 1.024 38 N CA 1.250 54.328 53.050 0.047 0.000 0.853 38 N CB 0.025 38.438 38.487 -0.124 0.000 1.008 38 N HN 0.420 nan 8.380 nan 0.000 0.424 39 S N -0.018 115.728 115.700 0.077 0.000 2.368 39 S HA -0.151 4.320 4.470 0.001 0.000 0.225 39 S C 1.374 176.050 174.600 0.127 0.000 1.030 39 S CA 0.704 58.962 58.200 0.096 0.000 0.999 39 S CB -0.474 62.784 63.200 0.096 0.000 0.844 39 S HN 0.521 nan 8.310 nan 0.000 0.459 40 W N 2.318 123.644 121.300 0.043 0.000 2.363 40 W HA -0.134 4.527 4.660 0.003 0.000 0.296 40 W C 1.693 178.268 176.519 0.093 0.000 1.212 40 W CA 0.934 58.315 57.345 0.059 0.000 1.260 40 W CB -0.300 29.151 29.460 -0.015 0.000 1.131 40 W HN 0.100 nan 8.180 nan 0.000 0.530 41 V N 1.199 121.143 119.914 0.050 0.000 2.407 41 V HA -0.235 3.885 4.120 0.001 0.000 0.248 41 V C 2.674 178.749 176.094 -0.032 0.000 1.055 41 V CA 2.086 64.404 62.300 0.030 0.000 1.049 41 V CB -1.581 30.368 31.823 0.210 0.000 0.662 41 V HN 0.330 nan 8.190 nan 0.000 0.455 42 G N -1.367 107.430 108.800 -0.005 0.000 2.418 42 G HA2 -0.343 3.618 3.960 0.001 0.000 0.217 42 G HA3 -0.343 3.618 3.960 0.001 0.000 0.217 42 G C 1.555 176.390 174.900 -0.107 0.000 1.158 42 G CA 1.152 46.243 45.100 -0.015 0.000 0.771 42 G HN 0.556 nan 8.290 nan 0.000 0.545 43 Y N 1.840 121.948 120.300 -0.320 0.000 2.181 43 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 43 Y C 3.108 178.714 175.900 -0.491 0.000 1.146 43 Y CA 2.217 60.044 58.100 -0.455 0.000 1.164 43 Y CB -0.406 37.628 38.460 -0.710 0.000 0.982 43 Y HN 0.196 nan 8.280 nan 0.000 0.515 44 T N 0.423 114.625 114.554 -0.586 0.000 2.684 44 T HA -0.247 4.104 4.350 0.001 0.000 0.267 44 T C 1.872 176.415 174.700 -0.261 0.000 1.036 44 T CA 1.890 63.741 62.100 -0.414 0.000 1.148 44 T CB -0.321 68.395 68.868 -0.253 0.000 0.863 44 T HN 0.284 nan 8.240 nan 0.000 0.436 45 K N 1.169 121.471 120.400 -0.165 0.000 2.152 45 K HA -0.118 4.202 4.320 0.001 0.000 0.206 45 K C 2.440 178.956 176.600 -0.139 0.000 1.048 45 K CA 1.543 57.781 56.287 -0.082 0.000 0.933 45 K CB -0.194 32.297 32.500 -0.016 0.000 0.721 45 K HN 0.425 nan 8.250 nan 0.000 0.447 46 S N 0.271 115.830 115.700 -0.235 0.000 2.474 46 S HA -0.061 4.409 4.470 0.001 0.000 0.235 46 S C 1.667 176.114 174.600 -0.256 0.000 0.997 46 S CA 0.625 58.682 58.200 -0.237 0.000 0.949 46 S CB -0.279 62.743 63.200 -0.297 0.000 0.766 46 S HN 0.345 nan 8.310 nan 0.000 0.517 47 L N 0.608 121.653 121.223 -0.297 0.000 2.558 47 L HA 0.378 4.719 4.340 0.001 0.000 0.225 47 L C 0.699 177.498 176.870 -0.118 0.000 1.128 47 L CA -0.127 54.580 54.840 -0.221 0.000 0.868 47 L CB -0.414 41.500 42.059 -0.242 0.000 1.006 47 L HN 0.278 nan 8.230 nan 0.000 0.454 48 I N 2.062 122.575 120.570 -0.095 0.000 2.775 48 I HA -0.138 4.032 4.170 0.001 0.000 0.290 48 I C 0.339 176.432 176.117 -0.040 0.000 1.203 48 I CA 0.285 61.555 61.300 -0.050 0.000 1.433 48 I CB 0.304 38.286 38.000 -0.030 0.000 1.354 48 I HN 0.373 nan 8.210 nan 0.000 0.579 49 N N 2.430 121.118 118.700 -0.019 0.000 2.890 49 N HA 0.244 4.985 4.740 0.001 0.000 0.317 49 N C 0.495 175.980 175.510 -0.042 0.000 1.355 49 N CA -0.346 52.699 53.050 -0.010 0.000 0.803 49 N CB 0.484 39.000 38.487 0.049 0.000 1.465 49 N HN 0.456 nan 8.380 nan 0.000 0.591 50 S N -1.264 114.367 115.700 -0.116 0.000 2.400 50 S HA -0.222 4.249 4.470 0.001 0.000 0.232 50 S C 1.071 175.529 174.600 -0.236 0.000 1.025 50 S CA 1.218 59.291 58.200 -0.211 0.000 0.993 50 S CB -1.021 61.993 63.200 -0.309 0.000 0.808 50 S HN 0.670 nan 8.310 nan 0.000 0.478 51 H N 1.629 120.661 119.070 -0.064 0.000 2.502 51 H HA 0.125 4.677 4.556 -0.007 0.000 0.283 51 H C 1.871 177.134 175.328 -0.108 0.000 1.015 51 H CA 1.452 57.447 56.048 -0.087 0.000 1.298 51 H CB -0.016 29.684 29.762 -0.103 0.000 1.411 51 H HN 0.729 nan 8.280 nan 0.000 0.556 52 T N -2.769 111.787 114.554 0.003 0.000 3.200 52 T HA 0.044 4.395 4.350 0.001 0.000 0.284 52 T C 1.494 176.181 174.700 -0.022 0.000 1.009 52 T CA -0.250 61.823 62.100 -0.045 0.000 0.907 52 T CB 0.437 69.273 68.868 -0.054 0.000 1.120 52 T HN 0.029 nan 8.240 nan 0.000 0.534 53 Q N 2.382 122.175 119.800 -0.013 0.000 2.291 53 Q HA -0.064 4.277 4.340 0.001 0.000 0.206 53 Q C 2.126 178.152 176.000 0.043 0.000 0.976 53 Q CA 1.823 57.631 55.803 0.009 0.000 0.875 53 Q CB -0.881 27.854 28.738 -0.004 0.000 0.927 53 Q HN 0.645 nan 8.270 nan 0.000 0.450 54 V N -2.070 117.876 119.914 0.053 0.000 2.867 54 V HA -0.138 3.982 4.120 0.001 0.000 0.260 54 V C 1.788 177.976 176.094 0.156 0.000 1.099 54 V CA 1.529 63.895 62.300 0.110 0.000 1.122 54 V CB -0.692 31.221 31.823 0.150 0.000 0.708 54 V HN 0.347 nan 8.190 nan 0.000 0.490 55 L N 1.428 122.728 121.223 0.129 0.000 2.509 55 L HA 0.026 4.367 4.340 0.001 0.000 0.222 55 L C 2.805 179.778 176.870 0.170 0.000 1.123 55 L CA 0.932 55.879 54.840 0.177 0.000 0.856 55 L CB -0.346 41.794 42.059 0.136 0.000 0.985 55 L HN 0.576 nan 8.230 nan 0.000 0.456 56 S N -0.068 115.705 115.700 0.122 0.000 2.356 56 S HA -0.185 4.285 4.470 0.001 0.000 0.223 56 S C 1.791 176.473 174.600 0.135 0.000 1.032 56 S CA 1.325 59.589 58.200 0.106 0.000 1.005 56 S CB -0.376 62.864 63.200 0.066 0.000 0.867 56 S HN 0.401 nan 8.310 nan 0.000 0.449 57 N N 2.577 121.366 118.700 0.148 0.000 2.084 57 N HA -0.116 4.625 4.740 0.001 0.000 0.190 57 N C 1.965 177.610 175.510 0.226 0.000 1.030 57 N CA 1.805 54.951 53.050 0.161 0.000 0.849 57 N CB -0.559 38.023 38.487 0.157 0.000 1.012 57 N HN 0.899 nan 8.380 nan 0.000 0.423 58 E N 0.838 121.206 120.200 0.281 0.000 2.150 58 E HA -0.110 4.241 4.350 0.001 0.000 0.193 58 E C 1.919 178.719 176.600 0.333 0.000 0.985 58 E CA 0.681 57.314 56.400 0.390 0.000 0.814 58 E CB -0.483 29.378 29.700 0.268 0.000 0.752 58 E HN 0.307 nan 8.360 nan 0.000 0.466 59 L N 0.998 122.386 121.223 0.275 0.000 2.093 59 L HA -0.119 4.221 4.340 0.001 0.000 0.208 59 L C 2.825 179.832 176.870 0.229 0.000 1.085 59 L CA 1.568 56.572 54.840 0.274 0.000 0.755 59 L CB -0.421 41.788 42.059 0.250 0.000 0.904 59 L HN 0.245 nan 8.230 nan 0.000 0.435 60 E N 0.456 120.767 120.200 0.184 0.000 2.072 60 E HA -0.289 4.062 4.350 0.001 0.000 0.191 60 E C 2.028 178.717 176.600 0.147 0.000 0.985 60 E CA 1.272 57.761 56.400 0.149 0.000 0.801 60 E CB 0.170 29.937 29.700 0.112 0.000 0.750 60 E HN 0.332 nan 8.360 nan 0.000 0.452 61 E N 0.901 121.194 120.200 0.154 0.000 2.077 61 E HA -0.183 4.167 4.350 0.001 0.000 0.193 61 E C 1.912 178.578 176.600 0.111 0.000 0.989 61 E CA 1.451 57.893 56.400 0.070 0.000 0.800 61 E CB -0.331 29.357 29.700 -0.019 0.000 0.746 61 E HN 0.401 nan 8.360 nan 0.000 0.452 62 I N 0.620 121.336 120.570 0.244 0.000 2.194 62 I HA -0.362 3.809 4.170 0.001 0.000 0.246 62 I C 2.574 178.834 176.117 0.237 0.000 1.093 62 I CA 1.601 63.072 61.300 0.284 0.000 1.355 62 I CB -0.376 37.798 38.000 0.290 0.000 1.046 62 I HN 0.255 nan 8.210 nan 0.000 0.413 63 Q N 0.088 120.016 119.800 0.214 0.000 2.096 63 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 63 Q C 2.296 178.440 176.000 0.240 0.000 0.982 63 Q CA 1.306 57.227 55.803 0.197 0.000 0.850 63 Q CB -0.206 28.648 28.738 0.193 0.000 0.901 63 Q HN 0.560 nan 8.270 nan 0.000 0.422 64 Q N 0.449 120.371 119.800 0.203 0.000 2.084 64 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 64 Q C 2.263 178.354 176.000 0.152 0.000 0.978 64 Q CA 1.067 56.985 55.803 0.191 0.000 0.844 64 Q CB -0.226 28.552 28.738 0.066 0.000 0.898 64 Q HN 0.439 nan 8.270 nan 0.000 0.426 65 L N 0.239 121.508 121.223 0.077 0.000 2.141 65 L HA -0.158 4.182 4.340 0.001 0.000 0.209 65 L C 2.390 179.240 176.870 -0.034 0.000 1.094 65 L CA 0.675 55.507 54.840 -0.013 0.000 0.763 65 L CB -0.410 41.590 42.059 -0.100 0.000 0.908 65 L HN 0.164 nan 8.230 nan 0.000 0.437 66 L N -1.650 119.618 121.223 0.075 0.000 2.141 66 L HA -0.183 4.157 4.340 0.001 0.000 0.209 66 L C 2.428 179.290 176.870 -0.013 0.000 1.094 66 L CA 1.168 56.026 54.840 0.029 0.000 0.763 66 L CB -0.421 41.672 42.059 0.057 0.000 0.908 66 L HN 0.136 nan 8.230 nan 0.000 0.437 67 F N 0.612 120.576 119.950 0.022 0.000 2.134 67 F HA -0.250 4.278 4.527 0.000 0.000 0.299 67 F C 2.313 178.116 175.800 0.005 0.000 1.097 67 F CA 1.248 59.262 58.000 0.023 0.000 1.264 67 F CB -0.133 38.881 39.000 0.024 0.000 1.001 67 F HN 0.154 nan 8.300 nan 0.000 0.479 68 D N -0.508 119.990 120.400 0.164 0.000 2.117 68 D HA -0.166 4.475 4.640 0.001 0.000 0.197 68 D C 2.343 178.650 176.300 0.012 0.000 0.987 68 D CA 1.208 55.262 54.000 0.089 0.000 0.829 68 D CB -0.818 40.064 40.800 0.137 0.000 0.961 68 D HN 0.264 nan 8.370 nan 0.000 0.460 69 C N 0.744 119.917 119.300 -0.212 0.000 2.432 69 C HA -0.034 4.427 4.460 0.001 0.000 0.277 69 C C 2.839 177.782 174.990 -0.078 0.000 1.249 69 C CA 1.063 59.890 59.018 -0.318 0.000 1.725 69 C CB -1.198 26.319 27.740 -0.372 0.000 2.028 69 C HN 0.456 nan 8.230 nan 0.000 0.477 70 G N -0.757 108.038 108.800 -0.008 0.000 2.422 70 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 70 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 70 G C 1.206 176.099 174.900 -0.011 0.000 1.146 70 G CA 1.455 46.572 45.100 0.029 0.000 0.769 70 G HN 0.790 nan 8.290 nan 0.000 0.547 71 H N 0.717 119.771 119.070 -0.027 0.000 2.319 71 H HA -0.095 4.462 4.556 0.001 0.000 0.299 71 H C 2.050 177.372 175.328 -0.009 0.000 1.092 71 H CA 2.107 58.137 56.048 -0.031 0.000 1.302 71 H CB -0.062 29.726 29.762 0.044 0.000 1.373 71 H HN 0.242 nan 8.280 nan 0.000 0.497 72 D N 0.176 120.695 120.400 0.199 0.000 2.144 72 D HA -0.112 4.529 4.640 0.001 0.000 0.200 72 D C 2.337 178.670 176.300 0.056 0.000 0.978 72 D CA 1.001 55.108 54.000 0.177 0.000 0.833 72 D CB -0.198 40.647 40.800 0.075 0.000 0.961 72 D HN 0.428 nan 8.370 nan 0.000 0.470 73 L N 0.308 121.531 121.223 -0.000 0.000 2.141 73 L HA -0.074 4.267 4.340 0.001 0.000 0.209 73 L C 2.135 179.042 176.870 0.062 0.000 1.094 73 L CA 0.905 55.780 54.840 0.057 0.000 0.763 73 L CB -0.285 41.847 42.059 0.121 0.000 0.908 73 L HN -0.023 nan 8.230 nan 0.000 0.437 74 A N -1.350 121.354 122.820 -0.192 0.000 2.235 74 A HA 0.045 4.366 4.320 0.001 0.000 0.208 74 A C 0.867 178.338 177.584 -0.190 0.000 1.172 74 A CA 0.434 52.238 52.037 -0.388 0.000 0.786 74 A CB -0.395 18.061 19.000 -0.906 0.000 0.804 74 A HN 0.240 nan 8.150 nan 0.000 0.479 75 T N 3.270 117.783 114.554 -0.068 0.000 2.756 75 T HA 0.455 4.805 4.350 0.001 0.000 0.290 75 T C -2.835 171.917 174.700 0.087 0.000 0.985 75 T CA -1.172 60.909 62.100 -0.031 0.000 0.955 75 T CB 1.578 70.475 68.868 0.048 0.000 0.930 75 T HN 0.149 nan 8.240 nan 0.000 0.451 76 P HA 0.273 nan 4.420 nan 0.000 0.276 76 P C 0.520 177.813 177.300 -0.011 0.000 1.230 76 P CA -0.352 62.772 63.100 0.041 0.000 0.776 76 P CB 1.005 32.716 31.700 0.019 0.000 0.888 77 A N 4.006 126.838 122.820 0.020 0.000 1.933 77 A HA -0.207 4.114 4.320 0.001 0.000 0.218 77 A C 1.620 179.157 177.584 -0.079 0.000 1.175 77 A CA 2.056 54.048 52.037 -0.074 0.000 0.628 77 A CB -1.155 17.875 19.000 0.049 0.000 0.814 77 A HN 0.616 nan 8.150 nan 0.000 0.444 78 D N -0.344 120.042 120.400 -0.023 0.000 2.347 78 D HA -0.062 4.578 4.640 0.001 0.000 0.215 78 D C 0.074 176.362 176.300 -0.020 0.000 0.976 78 D CA 0.519 54.508 54.000 -0.017 0.000 0.884 78 D CB -0.413 40.389 40.800 0.003 0.000 0.915 78 D HN 0.266 nan 8.370 nan 0.000 0.526 79 D N 0.840 121.231 120.400 -0.014 0.000 2.393 79 D HA 0.048 4.689 4.640 0.001 0.000 0.232 79 D C 0.335 176.622 176.300 -0.021 0.000 1.192 79 D CA -0.036 53.971 54.000 0.012 0.000 0.882 79 D CB 0.957 41.806 40.800 0.082 0.000 1.038 79 D HN -0.086 nan 8.370 nan 0.000 0.499 80 E N 2.597 122.768 120.200 -0.049 0.000 2.472 80 E HA -0.089 4.262 4.350 0.001 0.000 0.200 80 E C 1.819 178.351 176.600 -0.113 0.000 1.046 80 E CA 0.478 56.831 56.400 -0.078 0.000 0.871 80 E CB -0.182 29.480 29.700 -0.063 0.000 0.806 80 E HN 0.556 nan 8.360 nan 0.000 0.533 81 R N 0.022 120.427 120.500 -0.157 0.000 2.235 81 R HA 0.013 4.354 4.340 0.001 0.000 0.213 81 R C 0.473 176.460 176.300 -0.523 0.000 1.059 81 R CA 0.733 56.632 56.100 -0.335 0.000 0.997 81 R CB 0.044 30.091 30.300 -0.421 0.000 0.884 81 R HN 0.397 nan 8.270 nan 0.000 0.462 82 H N 0.151 119.184 119.070 -0.062 0.000 2.860 82 H HA 0.198 4.755 4.556 0.001 0.000 0.312 82 H C -0.317 174.950 175.328 -0.101 0.000 0.995 82 H CA -0.600 55.414 56.048 -0.056 0.000 1.311 82 H CB 1.487 31.206 29.762 -0.070 0.000 1.478 82 H HN 0.070 nan 8.280 nan 0.000 0.508 83 S N 2.318 118.038 115.700 0.034 0.000 2.687 83 S HA 0.485 4.956 4.470 0.001 0.000 0.283 83 S C -0.100 174.584 174.600 0.140 0.000 1.170 83 S CA -0.759 57.420 58.200 -0.036 0.000 1.008 83 S CB 1.070 64.267 63.200 -0.004 0.000 1.026 83 S HN 0.151 nan 8.310 nan 0.000 0.541 84 F N 1.687 121.718 119.950 0.135 0.000 2.518 84 F HA 0.329 4.857 4.527 0.001 0.000 0.359 84 F C 1.603 177.488 175.800 0.142 0.000 1.118 84 F CA -0.927 57.172 58.000 0.166 0.000 1.287 84 F CB 0.732 39.809 39.000 0.127 0.000 1.132 84 F HN 0.896 nan 8.300 nan 0.000 0.587 85 K N 1.750 122.363 120.400 0.356 0.000 2.370 85 K HA 0.135 4.456 4.320 0.001 0.000 0.194 85 K C 0.140 176.806 176.600 0.110 0.000 1.070 85 K CA 0.007 56.380 56.287 0.143 0.000 0.998 85 K CB 0.119 32.603 32.500 -0.026 0.000 0.911 85 K HN 0.314 nan 8.250 nan 0.000 0.533 86 F N 3.374 123.335 119.950 0.017 0.000 2.420 86 F HA 0.348 4.875 4.527 0.001 0.000 0.352 86 F C -0.755 175.012 175.800 -0.055 0.000 1.108 86 F CA -0.523 57.439 58.000 -0.064 0.000 1.162 86 F CB 0.954 39.898 39.000 -0.093 0.000 1.118 86 F HN -0.180 nan 8.300 nan 0.000 0.510 87 K N 5.714 125.627 120.400 -0.811 0.000 2.323 87 K HA 0.168 4.488 4.320 0.001 0.000 0.259 87 K C 0.321 176.399 176.600 -0.870 0.000 0.947 87 K CA -0.672 55.265 56.287 -0.584 0.000 0.819 87 K CB 1.972 34.279 32.500 -0.321 0.000 1.109 87 K HN 0.661 nan 8.250 nan 0.000 0.429 88 Q N 0.205 119.718 119.800 -0.479 0.000 2.230 88 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 88 Q C 1.330 177.258 176.000 -0.120 0.000 0.963 88 Q CA 1.128 56.783 55.803 -0.246 0.000 0.866 88 Q CB -0.069 28.740 28.738 0.118 0.000 0.931 88 Q HN 0.425 nan 8.270 nan 0.000 0.452 89 E N 0.678 120.808 120.200 -0.116 0.000 2.023 89 E HA -0.250 4.101 4.350 0.001 0.000 0.196 89 E C 1.944 178.533 176.600 -0.018 0.000 1.003 89 E CA 1.442 57.819 56.400 -0.037 0.000 0.809 89 E CB -0.581 29.093 29.700 -0.044 0.000 0.755 89 E HN 0.603 nan 8.360 nan 0.000 0.449 90 Q N -0.256 119.497 119.800 -0.078 0.000 2.002 90 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 90 Q C -0.397 175.614 176.000 0.019 0.000 0.988 90 Q CA 2.483 58.255 55.803 -0.052 0.000 0.843 90 Q CB -1.292 27.376 28.738 -0.117 0.000 0.908 90 Q HN 0.385 nan 8.270 nan 0.000 0.420 91 P HA -0.033 nan 4.420 nan 0.000 0.221 91 P C 1.047 178.622 177.300 0.457 0.000 1.150 91 P CA 1.264 64.454 63.100 0.149 0.000 0.800 91 P CB -0.195 31.483 31.700 -0.037 0.000 0.787 92 T N 0.432 115.204 114.554 0.363 0.000 2.904 92 T HA -0.059 4.292 4.350 0.001 0.000 0.267 92 T C 1.855 176.681 174.700 0.210 0.000 1.059 92 T CA 1.571 63.877 62.100 0.344 0.000 1.137 92 T CB -0.798 68.237 68.868 0.277 0.000 0.879 92 T HN 0.039 nan 8.240 nan 0.000 0.467 93 V N -1.329 118.688 119.914 0.172 0.000 2.591 93 V HA 0.002 4.123 4.120 0.001 0.000 0.249 93 V C 2.074 178.262 176.094 0.158 0.000 1.053 93 V CA 0.762 63.134 62.300 0.119 0.000 1.068 93 V CB -1.115 30.755 31.823 0.078 0.000 0.689 93 V HN 0.614 nan 8.190 nan 0.000 0.462 94 W N 1.059 122.360 121.300 0.001 0.000 2.358 94 W HA -0.087 4.573 4.660 0.000 0.000 0.303 94 W C 2.032 178.525 176.519 -0.044 0.000 1.208 94 W CA 2.199 59.532 57.345 -0.021 0.000 1.274 94 W CB -0.252 29.203 29.460 -0.008 0.000 1.138 94 W HN 0.215 nan 8.180 nan 0.000 0.515 95 L N 0.387 121.654 121.223 0.074 0.000 2.017 95 L HA -0.228 4.113 4.340 0.001 0.000 0.208 95 L C 2.461 179.236 176.870 -0.158 0.000 1.073 95 L CA 1.958 56.685 54.840 -0.188 0.000 0.745 95 L CB -1.011 41.008 42.059 -0.066 0.000 0.894 95 L HN 0.034 nan 8.230 nan 0.000 0.432 96 E N 0.017 120.179 120.200 -0.064 0.000 2.110 96 E HA -0.235 4.116 4.350 0.001 0.000 0.193 96 E C 2.074 178.593 176.600 -0.136 0.000 0.988 96 E CA 1.204 57.560 56.400 -0.073 0.000 0.804 96 E CB -0.039 29.648 29.700 -0.022 0.000 0.745 96 E HN 0.527 nan 8.360 nan 0.000 0.458 97 E N 0.882 120.990 120.200 -0.154 0.000 2.077 97 E HA -0.189 4.162 4.350 0.001 0.000 0.193 97 E C 1.968 178.362 176.600 -0.343 0.000 0.989 97 E CA 1.025 57.307 56.400 -0.197 0.000 0.800 97 E CB 0.017 29.629 29.700 -0.148 0.000 0.746 97 E HN 0.147 nan 8.360 nan 0.000 0.452 98 K N 0.474 120.584 120.400 -0.483 0.000 2.057 98 K HA -0.098 4.222 4.320 0.001 0.000 0.206 98 K C 2.184 178.312 176.600 -0.786 0.000 1.050 98 K CA 0.999 56.805 56.287 -0.802 0.000 0.935 98 K CB -0.127 31.917 32.500 -0.760 0.000 0.715 98 K HN 0.104 nan 8.250 nan 0.000 0.439 99 I N 1.699 122.039 120.570 -0.383 0.000 2.208 99 I HA -0.308 3.863 4.170 0.001 0.000 0.245 99 I C 1.695 177.681 176.117 -0.218 0.000 1.097 99 I CA 1.281 62.441 61.300 -0.233 0.000 1.363 99 I CB -0.323 37.614 38.000 -0.105 0.000 1.051 99 I HN 0.139 nan 8.210 nan 0.000 0.413 100 D N 0.760 121.034 120.400 -0.211 0.000 2.117 100 D HA -0.152 4.488 4.640 0.001 0.000 0.197 100 D C 1.915 178.101 176.300 -0.190 0.000 0.987 100 D CA 1.174 55.077 54.000 -0.162 0.000 0.829 100 D CB -0.479 40.241 40.800 -0.134 0.000 0.961 100 D HN 0.306 nan 8.370 nan 0.000 0.460 101 N N -0.167 118.364 118.700 -0.282 0.000 2.270 101 N HA -0.115 4.625 4.740 0.001 0.000 0.181 101 N C 1.688 177.083 175.510 -0.191 0.000 1.016 101 N CA 0.606 53.506 53.050 -0.250 0.000 0.870 101 N CB -0.301 38.003 38.487 -0.306 0.000 0.979 101 N HN 0.287 nan 8.380 nan 0.000 0.431 102 Y N 1.311 121.395 120.300 -0.361 0.000 2.337 102 Y HA 0.066 4.617 4.550 0.003 0.000 0.293 102 Y C 2.451 178.178 175.900 -0.288 0.000 1.123 102 Y CA 0.448 58.281 58.100 -0.444 0.000 1.201 102 Y CB -1.105 37.096 38.460 -0.431 0.000 1.011 102 Y HN 0.008 nan 8.280 nan 0.000 0.545 103 T N -0.034 114.479 114.554 -0.068 0.000 2.867 103 T HA -0.176 4.175 4.350 0.001 0.000 0.268 103 T C 1.753 176.392 174.700 -0.102 0.000 1.057 103 T CA 1.441 63.491 62.100 -0.083 0.000 1.136 103 T CB -0.138 68.681 68.868 -0.081 0.000 0.874 103 T HN 0.426 nan 8.240 nan 0.000 0.466 104 Q N -0.166 119.567 119.800 -0.113 0.000 2.212 104 Q HA 0.106 4.446 4.340 0.001 0.000 0.199 104 Q C 2.457 178.377 176.000 -0.133 0.000 0.950 104 Q CA 0.540 56.281 55.803 -0.103 0.000 0.863 104 Q CB -0.110 28.574 28.738 -0.091 0.000 0.944 104 Q HN 0.291 nan 8.270 nan 0.000 0.465 105 V N 0.951 120.751 119.914 -0.190 0.000 2.591 105 V HA -0.052 4.069 4.120 0.001 0.000 0.249 105 V C 1.063 176.893 176.094 -0.440 0.000 1.053 105 V CA 0.606 62.726 62.300 -0.300 0.000 1.068 105 V CB 0.356 31.967 31.823 -0.353 0.000 0.689 105 V HN 0.213 nan 8.190 nan 0.000 0.462 106 V N -1.357 118.351 119.914 -0.344 0.000 3.036 106 V HA 0.503 4.624 4.120 0.001 0.000 0.308 106 V C -2.334 173.700 176.094 -0.101 0.000 1.070 106 V CA -2.232 59.910 62.300 -0.263 0.000 1.056 106 V CB 0.087 31.824 31.823 -0.143 0.000 1.084 106 V HN 0.229 nan 8.190 nan 0.000 0.471 107 P HA 0.312 nan 4.420 nan 0.000 0.267 107 P C -0.224 177.079 177.300 0.005 0.000 1.209 107 P CA 0.363 63.472 63.100 0.016 0.000 0.763 107 P CB 0.325 32.057 31.700 0.053 0.000 0.816 108 A N 3.579 126.400 122.820 0.002 0.000 2.477 108 A HA 0.434 4.755 4.320 0.001 0.000 0.246 108 A C 0.335 177.943 177.584 0.040 0.000 1.078 108 A CA -0.049 51.990 52.037 0.003 0.000 0.770 108 A CB -0.212 18.788 19.000 0.000 0.000 1.011 108 A HN 0.481 nan 8.150 nan 0.000 0.494 109 V N 0.235 120.186 119.914 0.062 0.000 2.960 109 V HA 0.631 4.752 4.120 0.001 0.000 0.315 109 V C 0.269 176.497 176.094 0.223 0.000 1.087 109 V CA -0.754 61.632 62.300 0.143 0.000 0.982 109 V CB 1.881 33.829 31.823 0.208 0.000 1.039 109 V HN 0.896 nan 8.190 nan 0.000 0.437 110 K N 0.399 120.931 120.400 0.220 0.000 2.367 110 K HA 0.351 4.671 4.320 0.001 0.000 0.195 110 K C 0.271 176.952 176.600 0.135 0.000 1.060 110 K CA -0.032 56.385 56.287 0.215 0.000 1.022 110 K CB 0.556 33.110 32.500 0.089 0.000 0.894 110 K HN 0.634 nan 8.250 nan 0.000 0.540 111 K N 0.668 121.145 120.400 0.129 0.000 2.123 111 K HA 0.261 4.581 4.320 0.001 0.000 0.248 111 K C -0.571 176.034 176.600 0.008 0.000 0.969 111 K CA -0.669 55.601 56.287 -0.028 0.000 0.882 111 K CB 1.087 33.613 32.500 0.044 0.000 1.080 111 K HN 0.033 nan 8.250 nan 0.000 0.441 112 H N 0.715 119.771 119.070 -0.024 0.000 2.998 112 H HA 0.013 4.569 4.556 0.001 0.000 0.353 112 H C 0.255 175.741 175.328 0.264 0.000 1.099 112 H CA 0.100 56.215 56.048 0.112 0.000 1.393 112 H CB 0.225 30.004 29.762 0.028 0.000 1.343 112 H HN 0.400 nan 8.280 nan 0.000 0.609 113 I N -0.252 120.594 120.570 0.459 0.000 2.750 113 I HA 0.353 4.524 4.170 0.001 0.000 0.308 113 I C -0.630 175.589 176.117 0.170 0.000 1.016 113 I CA -1.159 60.325 61.300 0.306 0.000 1.098 113 I CB 1.467 39.656 38.000 0.314 0.000 1.279 113 I HN 0.307 nan 8.210 nan 0.000 0.454 114 L N 4.352 125.632 121.223 0.096 0.000 2.455 114 L HA 0.287 4.627 4.340 0.001 0.000 0.272 114 L C -2.012 174.783 176.870 -0.125 0.000 1.174 114 L CA -1.480 53.357 54.840 -0.005 0.000 0.869 114 L CB 0.033 42.098 42.059 0.010 0.000 1.130 114 L HN 0.441 nan 8.230 nan 0.000 0.474 115 P HA 0.269 nan 4.420 nan 0.000 0.277 115 P C -0.108 177.020 177.300 -0.286 0.000 1.354 115 P CA 0.191 62.866 63.100 -0.707 0.000 0.891 115 P CB 1.169 32.505 31.700 -0.606 0.000 1.058 116 G N 1.118 109.860 108.800 -0.096 0.000 2.335 116 G HA2 0.566 4.527 3.960 0.001 0.000 0.291 116 G HA3 0.566 4.527 3.960 0.001 0.000 0.291 116 G C -0.436 174.510 174.900 0.077 0.000 1.261 116 G CA 0.435 45.558 45.100 0.039 0.000 0.871 116 G HN 0.687 nan 8.290 nan 0.000 0.491 117 G N -1.489 107.341 108.800 0.049 0.000 2.390 117 G HA2 0.451 4.411 3.960 0.001 0.000 0.202 117 G HA3 0.451 4.411 3.960 0.001 0.000 0.202 117 G C 0.718 175.632 174.900 0.022 0.000 1.210 117 G CA 0.788 45.907 45.100 0.032 0.000 1.271 117 G HN 2.465 nan 8.290 nan 0.000 0.543 118 T N -0.740 113.818 114.554 0.007 0.000 2.795 118 T HA 0.374 4.724 4.350 0.001 0.000 0.314 118 T C 1.399 176.113 174.700 0.024 0.000 1.069 118 T CA 1.234 63.331 62.100 -0.006 0.000 1.071 118 T CB 1.407 70.251 68.868 -0.039 0.000 0.988 118 T HN 0.859 nan 8.240 nan 0.000 0.543 119 Q N -0.326 119.487 119.800 0.021 0.000 2.096 119 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 119 Q C 2.013 178.045 176.000 0.054 0.000 0.982 119 Q CA 1.467 57.298 55.803 0.048 0.000 0.850 119 Q CB -0.265 28.492 28.738 0.032 0.000 0.901 119 Q HN 0.735 nan 8.270 nan 0.000 0.422 120 L N 0.249 121.479 121.223 0.013 0.000 2.056 120 L HA -0.050 4.290 4.340 0.001 0.000 0.207 120 L C 2.183 179.069 176.870 0.028 0.000 1.078 120 L CA 2.070 56.913 54.840 0.006 0.000 0.749 120 L CB -0.742 41.299 42.059 -0.030 0.000 0.901 120 L HN 0.224 nan 8.230 nan 0.000 0.433 121 A N -1.393 121.435 122.820 0.013 0.000 1.902 121 A HA -0.193 4.127 4.320 0.001 0.000 0.217 121 A C 2.377 180.026 177.584 0.108 0.000 1.181 121 A CA 2.036 54.080 52.037 0.012 0.000 0.623 121 A CB -0.940 18.067 19.000 0.012 0.000 0.818 121 A HN 0.532 nan 8.150 nan 0.000 0.443 122 S N -0.098 115.693 115.700 0.150 0.000 2.368 122 S HA -0.029 4.442 4.470 0.001 0.000 0.225 122 S C 2.304 177.050 174.600 0.243 0.000 1.030 122 S CA 1.142 59.466 58.200 0.207 0.000 0.999 122 S CB -0.478 62.812 63.200 0.150 0.000 0.844 122 S HN 0.807 nan 8.310 nan 0.000 0.459 123 A N 1.320 124.298 122.820 0.264 0.000 1.933 123 A HA -0.002 4.318 4.320 0.001 0.000 0.218 123 A C 2.094 179.900 177.584 0.371 0.000 1.175 123 A CA 1.101 53.406 52.037 0.446 0.000 0.628 123 A CB -0.682 18.511 19.000 0.322 0.000 0.814 123 A HN 0.452 nan 8.150 nan 0.000 0.444 124 L N -1.440 119.880 121.223 0.161 0.000 2.093 124 L HA -0.165 4.176 4.340 0.001 0.000 0.208 124 L C 2.602 179.462 176.870 -0.015 0.000 1.085 124 L CA 1.092 55.962 54.840 0.049 0.000 0.755 124 L CB -0.620 41.448 42.059 0.015 0.000 0.904 124 L HN 0.460 nan 8.230 nan 0.000 0.435 125 H N -0.851 118.267 119.070 0.080 0.000 2.389 125 H HA -0.103 4.453 4.556 0.000 0.000 0.299 125 H C 2.403 177.723 175.328 -0.013 0.000 1.081 125 H CA 1.609 57.694 56.048 0.062 0.000 1.345 125 H CB -0.037 29.760 29.762 0.058 0.000 1.393 125 H HN 0.154 nan 8.280 nan 0.000 0.520 126 V N 1.226 121.186 119.914 0.076 0.000 2.332 126 V HA -0.266 3.855 4.120 0.001 0.000 0.248 126 V C 2.855 178.755 176.094 -0.323 0.000 1.055 126 V CA 1.575 63.742 62.300 -0.222 0.000 1.038 126 V CB -1.045 30.485 31.823 -0.489 0.000 0.651 126 V HN 0.454 nan 8.190 nan 0.000 0.450 127 A N 0.092 122.814 122.820 -0.163 0.000 1.908 127 A HA -0.284 4.037 4.320 0.001 0.000 0.218 127 A C 2.410 179.780 177.584 -0.357 0.000 1.181 127 A CA 2.179 53.994 52.037 -0.371 0.000 0.627 127 A CB -0.623 17.807 19.000 -0.951 0.000 0.818 127 A HN 0.511 nan 8.150 nan 0.000 0.445 128 R N -0.296 120.126 120.500 -0.130 0.000 2.094 128 R HA -0.186 4.155 4.340 0.001 0.000 0.239 128 R C 2.350 178.709 176.300 0.098 0.000 1.137 128 R CA 2.592 58.796 56.100 0.174 0.000 0.943 128 R CB -0.677 29.788 30.300 0.274 0.000 0.850 128 R HN 0.660 nan 8.270 nan 0.000 0.433 129 T N -1.557 113.006 114.554 0.014 0.000 2.904 129 T HA -0.002 4.349 4.350 0.001 0.000 0.267 129 T C 2.033 176.696 174.700 -0.061 0.000 1.059 129 T CA 1.071 63.157 62.100 -0.022 0.000 1.137 129 T CB -0.246 68.589 68.868 -0.055 0.000 0.879 129 T HN 0.254 nan 8.240 nan 0.000 0.467 130 I N 1.592 122.091 120.570 -0.118 0.000 2.315 130 I HA -0.121 4.049 4.170 0.001 0.000 0.248 130 I C 2.855 178.968 176.117 -0.008 0.000 1.117 130 I CA 1.212 62.453 61.300 -0.099 0.000 1.404 130 I CB -0.813 37.087 38.000 -0.167 0.000 1.071 130 I HN 0.265 nan 8.210 nan 0.000 0.419 131 T N 0.709 115.293 114.554 0.050 0.000 2.720 131 T HA -0.206 4.145 4.350 0.001 0.000 0.268 131 T C 2.019 176.766 174.700 0.079 0.000 1.037 131 T CA 1.492 63.667 62.100 0.126 0.000 1.144 131 T CB -0.255 68.774 68.868 0.269 0.000 0.864 131 T HN 0.321 nan 8.240 nan 0.000 0.444 132 R N 0.333 120.869 120.500 0.061 0.000 2.115 132 R HA 0.061 4.402 4.340 0.001 0.000 0.230 132 R C 2.656 178.963 176.300 0.012 0.000 1.111 132 R CA 1.025 57.147 56.100 0.036 0.000 0.976 132 R CB -0.179 30.139 30.300 0.031 0.000 0.870 132 R HN 0.291 nan 8.270 nan 0.000 0.445 133 R N 0.813 121.310 120.500 -0.004 0.000 2.066 133 R HA -0.096 4.245 4.340 0.001 0.000 0.232 133 R C 2.150 178.447 176.300 -0.005 0.000 1.131 133 R CA 1.557 57.647 56.100 -0.017 0.000 0.955 133 R CB -0.259 30.018 30.300 -0.039 0.000 0.851 133 R HN 0.216 nan 8.270 nan 0.000 0.432 134 A N 0.892 123.717 122.820 0.008 0.000 1.902 134 A HA -0.234 4.087 4.320 0.001 0.000 0.217 134 A C 2.062 179.659 177.584 0.022 0.000 1.181 134 A CA 1.734 53.782 52.037 0.018 0.000 0.623 134 A CB -0.687 18.336 19.000 0.038 0.000 0.818 134 A HN 0.627 nan 8.150 nan 0.000 0.443 135 E N -0.239 119.978 120.200 0.028 0.000 2.085 135 E HA -0.243 4.107 4.350 0.001 0.000 0.194 135 E C 2.263 178.873 176.600 0.018 0.000 0.994 135 E CA 1.272 57.688 56.400 0.027 0.000 0.801 135 E CB -0.118 29.600 29.700 0.030 0.000 0.743 135 E HN 0.612 nan 8.360 nan 0.000 0.453 136 R N -0.018 120.487 120.500 0.009 0.000 2.091 136 R HA -0.192 4.149 4.340 0.001 0.000 0.238 136 R C 2.508 178.809 176.300 0.003 0.000 1.136 136 R CA 1.633 57.734 56.100 0.003 0.000 0.959 136 R CB -0.324 29.972 30.300 -0.006 0.000 0.856 136 R HN 0.153 nan 8.270 nan 0.000 0.437 137 Q N 1.145 120.945 119.800 0.001 0.000 2.119 137 Q HA -0.046 4.295 4.340 0.001 0.000 0.201 137 Q C 1.853 177.858 176.000 0.009 0.000 0.972 137 Q CA 1.357 57.159 55.803 -0.001 0.000 0.847 137 Q CB -0.111 28.621 28.738 -0.011 0.000 0.903 137 Q HN 0.346 nan 8.270 nan 0.000 0.433 138 I N -0.771 119.809 120.570 0.018 0.000 2.226 138 I HA -0.258 3.913 4.170 0.001 0.000 0.245 138 I C 1.940 178.071 176.117 0.024 0.000 1.100 138 I CA 0.835 62.150 61.300 0.026 0.000 1.374 138 I CB -0.226 37.791 38.000 0.028 0.000 1.057 138 I HN 0.049 nan 8.210 nan 0.000 0.413 139 V N 0.360 120.286 119.914 0.020 0.000 2.427 139 V HA -0.302 3.818 4.120 0.001 0.000 0.248 139 V C 2.434 178.539 176.094 0.018 0.000 1.051 139 V CA 1.981 64.293 62.300 0.020 0.000 1.048 139 V CB -0.620 31.213 31.823 0.016 0.000 0.666 139 V HN 0.497 nan 8.190 nan 0.000 0.456 140 Q N -0.400 119.408 119.800 0.013 0.000 2.167 140 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 140 Q C 2.086 178.097 176.000 0.019 0.000 0.970 140 Q CA 1.708 57.518 55.803 0.012 0.000 0.855 140 Q CB -0.187 28.553 28.738 0.004 0.000 0.911 140 Q HN 0.556 nan 8.270 nan 0.000 0.438 141 L N 0.220 121.458 121.223 0.024 0.000 2.027 141 L HA -0.092 4.248 4.340 0.001 0.000 0.206 141 L C 2.279 179.174 176.870 0.041 0.000 1.074 141 L CA 1.995 56.857 54.840 0.036 0.000 0.745 141 L CB -0.614 41.473 42.059 0.046 0.000 0.898 141 L HN 0.445 nan 8.230 nan 0.000 0.433 142 M N -0.796 118.827 119.600 0.039 0.000 2.144 142 M HA -0.278 4.203 4.480 0.001 0.000 0.260 142 M C 2.144 178.466 176.300 0.038 0.000 1.067 142 M CA 1.773 57.098 55.300 0.041 0.000 1.095 142 M CB -0.170 32.451 32.600 0.035 0.000 1.365 142 M HN 0.250 nan 8.290 nan 0.000 0.406 143 R N -0.202 120.316 120.500 0.031 0.000 2.280 143 R HA -0.044 4.296 4.340 0.001 0.000 0.207 143 R C 1.263 177.580 176.300 0.029 0.000 1.043 143 R CA 0.994 57.110 56.100 0.027 0.000 1.006 143 R CB 0.022 30.334 30.300 0.020 0.000 0.885 143 R HN 0.606 nan 8.270 nan 0.000 0.467 144 E N -0.447 119.773 120.200 0.033 0.000 2.434 144 E HA 0.094 4.444 4.350 0.001 0.000 0.207 144 E C -0.058 176.568 176.600 0.043 0.000 0.929 144 E CA 0.286 56.707 56.400 0.035 0.000 1.001 144 E CB 0.795 30.515 29.700 0.033 0.000 1.016 144 E HN 0.104 nan 8.360 nan 0.000 0.502 145 E N 0.840 121.072 120.200 0.053 0.000 2.413 145 E HA 0.151 4.501 4.350 0.001 0.000 0.277 145 E C -1.141 175.507 176.600 0.080 0.000 0.958 145 E CA -0.541 55.898 56.400 0.066 0.000 0.779 145 E CB 1.632 31.377 29.700 0.075 0.000 1.278 145 E HN -0.055 nan 8.360 nan 0.000 0.456 146 Q N 2.121 121.979 119.800 0.096 0.000 2.286 146 Q HA 0.301 4.641 4.340 0.001 0.000 0.267 146 Q C -0.177 175.935 176.000 0.186 0.000 1.028 146 Q CA 0.017 55.896 55.803 0.127 0.000 0.901 146 Q CB 0.034 28.849 28.738 0.128 0.000 1.183 146 Q HN 0.502 nan 8.270 nan 0.000 0.392 147 I N 0.501 121.159 120.570 0.147 0.000 3.023 147 I HA 0.494 4.665 4.170 0.001 0.000 0.312 147 I C -0.370 175.720 176.117 -0.044 0.000 1.056 147 I CA -1.338 60.019 61.300 0.095 0.000 1.033 147 I CB 1.537 39.550 38.000 0.021 0.000 1.233 147 I HN 0.398 nan 8.210 nan 0.000 0.462 148 N N 2.800 121.189 118.700 -0.518 0.000 2.400 148 N HA 0.052 4.792 4.740 0.001 0.000 0.267 148 N C 0.592 175.981 175.510 -0.202 0.000 1.208 148 N CA 0.157 52.805 53.050 -0.670 0.000 0.951 148 N CB 0.638 38.412 38.487 -1.189 0.000 1.227 148 N HN 0.585 nan 8.380 nan 0.000 0.488 149 Q N 1.828 121.595 119.800 -0.055 0.000 2.364 149 Q HA -0.113 4.228 4.340 0.001 0.000 0.207 149 Q C 0.301 176.334 176.000 0.056 0.000 0.970 149 Q CA 0.973 56.785 55.803 0.014 0.000 0.888 149 Q CB 0.137 28.899 28.738 0.040 0.000 0.951 149 Q HN 0.634 nan 8.270 nan 0.000 0.469 150 D N -0.065 120.380 120.400 0.075 0.000 2.178 150 D HA -0.103 4.538 4.640 0.001 0.000 0.201 150 D C 1.927 178.420 176.300 0.322 0.000 0.980 150 D CA 0.535 54.646 54.000 0.185 0.000 0.842 150 D CB 0.049 40.952 40.800 0.171 0.000 0.948 150 D HN 0.020 nan 8.370 nan 0.000 0.472 151 V N 0.658 120.681 119.914 0.181 0.000 2.343 151 V HA -0.207 3.914 4.120 0.001 0.000 0.247 151 V C 2.344 178.502 176.094 0.106 0.000 1.051 151 V CA 1.051 63.373 62.300 0.035 0.000 1.036 151 V CB -0.388 31.364 31.823 -0.117 0.000 0.654 151 V HN 0.195 nan 8.190 nan 0.000 0.451 152 L N -0.150 121.123 121.223 0.083 0.000 2.083 152 L HA -0.113 4.228 4.340 0.001 0.000 0.209 152 L C 2.128 179.062 176.870 0.107 0.000 1.083 152 L CA 1.763 56.649 54.840 0.078 0.000 0.752 152 L CB -0.517 41.573 42.059 0.052 0.000 0.899 152 L HN 0.220 nan 8.230 nan 0.000 0.433 153 I N -1.367 119.290 120.570 0.145 0.000 2.127 153 I HA -0.347 3.823 4.170 0.001 0.000 0.241 153 I C 2.349 178.579 176.117 0.189 0.000 1.075 153 I CA 1.849 63.240 61.300 0.152 0.000 1.334 153 I CB -0.465 37.633 38.000 0.163 0.000 1.040 153 I HN 0.311 nan 8.210 nan 0.000 0.405 154 F N 1.421 121.459 119.950 0.147 0.000 2.102 154 F HA -0.223 4.304 4.527 0.001 0.000 0.298 154 F C 2.336 178.187 175.800 0.085 0.000 1.105 154 F CA 1.590 59.687 58.000 0.161 0.000 1.239 154 F CB -0.124 39.049 39.000 0.288 0.000 0.991 154 F HN -0.102 nan 8.300 nan 0.000 0.474 155 I N 0.773 121.370 120.570 0.045 0.000 2.286 155 I HA -0.283 3.887 4.170 0.001 0.000 0.248 155 I C 2.139 178.222 176.117 -0.057 0.000 1.115 155 I CA 1.410 62.680 61.300 -0.050 0.000 1.392 155 I CB -1.684 36.348 38.000 0.053 0.000 1.065 155 I HN 0.296 nan 8.210 nan 0.000 0.418 156 N N 1.556 120.250 118.700 -0.011 0.000 2.058 156 N HA -0.243 4.498 4.740 0.001 0.000 0.191 156 N C 1.975 177.466 175.510 -0.031 0.000 1.037 156 N CA 1.584 54.634 53.050 -0.000 0.000 0.848 156 N CB -0.176 38.325 38.487 0.023 0.000 1.021 156 N HN 0.034 nan 8.380 nan 0.000 0.422 157 R N -0.084 120.375 120.500 -0.068 0.000 2.120 157 R HA 0.003 4.344 4.340 0.001 0.000 0.234 157 R C 2.033 178.248 176.300 -0.141 0.000 1.123 157 R CA 0.723 56.773 56.100 -0.084 0.000 0.975 157 R CB -0.899 29.362 30.300 -0.066 0.000 0.866 157 R HN 0.362 nan 8.270 nan 0.000 0.446 158 L N 0.316 121.358 121.223 -0.301 0.000 2.083 158 L HA -0.139 4.202 4.340 0.001 0.000 0.209 158 L C 1.980 178.809 176.870 -0.068 0.000 1.083 158 L CA 2.284 56.921 54.840 -0.338 0.000 0.752 158 L CB -0.676 41.082 42.059 -0.501 0.000 0.899 158 L HN 0.373 nan 8.230 nan 0.000 0.433 159 S N -2.091 113.651 115.700 0.071 0.000 2.428 159 S HA -0.129 4.342 4.470 0.001 0.000 0.230 159 S C 1.672 176.390 174.600 0.197 0.000 1.014 159 S CA 0.868 59.205 58.200 0.228 0.000 0.957 159 S CB -0.594 62.717 63.200 0.185 0.000 0.784 159 S HN 0.468 nan 8.310 nan 0.000 0.499 160 D N 0.795 121.257 120.400 0.103 0.000 2.117 160 D HA -0.063 4.578 4.640 0.001 0.000 0.198 160 D C 1.565 177.925 176.300 0.101 0.000 0.982 160 D CA 1.216 55.280 54.000 0.106 0.000 0.828 160 D CB -0.625 40.202 40.800 0.046 0.000 0.967 160 D HN 0.588 nan 8.370 nan 0.000 0.464 161 Y N 0.700 120.951 120.300 -0.082 0.000 2.114 161 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 161 Y C 1.965 177.831 175.900 -0.057 0.000 1.165 161 Y CA 1.599 59.599 58.100 -0.166 0.000 1.148 161 Y CB -0.571 37.656 38.460 -0.388 0.000 0.972 161 Y HN -0.149 nan 8.280 nan 0.000 0.504 162 F N -0.929 118.992 119.950 -0.048 0.000 2.186 162 F HA -0.144 4.383 4.527 0.001 0.000 0.299 162 F C 2.234 177.935 175.800 -0.164 0.000 1.090 162 F CA 1.400 59.326 58.000 -0.123 0.000 1.307 162 F CB -1.295 37.763 39.000 0.097 0.000 1.019 162 F HN 0.191 nan 8.300 nan 0.000 0.489 163 F N 0.796 120.753 119.950 0.011 0.000 2.102 163 F HA -0.160 4.368 4.527 0.003 0.000 0.298 163 F C 2.349 178.084 175.800 -0.109 0.000 1.105 163 F CA 1.488 59.463 58.000 -0.041 0.000 1.239 163 F CB -0.718 38.323 39.000 0.069 0.000 0.991 163 F HN -0.089 nan 8.300 nan 0.000 0.474 164 A N 0.248 123.050 122.820 -0.031 0.000 1.898 164 A HA -0.021 4.300 4.320 0.001 0.000 0.216 164 A C 2.369 179.863 177.584 -0.150 0.000 1.181 164 A CA 1.664 53.644 52.037 -0.095 0.000 0.620 164 A CB -1.539 17.462 19.000 0.002 0.000 0.819 164 A HN 0.507 nan 8.150 nan 0.000 0.442 165 A N -0.179 122.480 122.820 -0.267 0.000 1.930 165 A HA 0.212 4.533 4.320 0.001 0.000 0.217 165 A C 2.470 179.922 177.584 -0.220 0.000 1.175 165 A CA 1.876 53.756 52.037 -0.261 0.000 0.627 165 A CB -0.907 17.829 19.000 -0.440 0.000 0.815 165 A HN 0.987 nan 8.150 nan 0.000 0.443 166 A N 0.030 122.669 122.820 -0.302 0.000 1.877 166 A HA -0.170 4.151 4.320 0.001 0.000 0.216 166 A C 2.260 179.680 177.584 -0.273 0.000 1.186 166 A CA 1.488 53.310 52.037 -0.358 0.000 0.620 166 A CB -0.478 18.024 19.000 -0.830 0.000 0.822 166 A HN 0.539 nan 8.150 nan 0.000 0.443 167 R N -2.195 118.101 120.500 -0.340 0.000 2.081 167 R HA -0.150 4.190 4.340 0.001 0.000 0.235 167 R C 2.168 178.427 176.300 -0.068 0.000 1.131 167 R CA 1.647 57.623 56.100 -0.208 0.000 0.960 167 R CB -0.582 29.547 30.300 -0.285 0.000 0.856 167 R HN 0.669 nan 8.270 nan 0.000 0.436 168 Y N 1.544 121.683 120.300 -0.269 0.000 2.181 168 Y HA -0.182 4.371 4.550 0.005 0.000 0.288 168 Y C 2.283 178.095 175.900 -0.148 0.000 1.146 168 Y CA 0.989 58.923 58.100 -0.276 0.000 1.164 168 Y CB -0.557 37.499 38.460 -0.673 0.000 0.982 168 Y HN 0.046 nan 8.280 nan 0.000 0.515 169 A N 0.494 123.169 122.820 -0.242 0.000 1.908 169 A HA -0.241 4.079 4.320 0.001 0.000 0.218 169 A C 2.178 179.659 177.584 -0.172 0.000 1.181 169 A CA 1.927 53.813 52.037 -0.252 0.000 0.627 169 A CB -0.828 18.082 19.000 -0.150 0.000 0.818 169 A HN 0.560 nan 8.150 nan 0.000 0.445 170 N N -1.312 117.331 118.700 -0.096 0.000 2.069 170 N HA -0.195 4.546 4.740 0.001 0.000 0.191 170 N C 1.597 177.078 175.510 -0.049 0.000 1.031 170 N CA 1.790 54.805 53.050 -0.057 0.000 0.852 170 N CB -0.691 37.789 38.487 -0.013 0.000 1.018 170 N HN 0.676 nan 8.380 nan 0.000 0.423 171 Y N 1.622 121.838 120.300 -0.141 0.000 2.151 171 Y HA -0.124 4.428 4.550 0.003 0.000 0.284 171 Y C 2.104 177.901 175.900 -0.171 0.000 1.166 171 Y CA 1.436 59.466 58.100 -0.116 0.000 1.163 171 Y CB -0.451 37.981 38.460 -0.047 0.000 0.974 171 Y HN 0.013 nan 8.280 nan 0.000 0.511 172 L N 0.078 121.121 121.223 -0.300 0.000 2.362 172 L HA -0.139 4.201 4.340 0.001 0.000 0.219 172 L C 1.289 177.982 176.870 -0.295 0.000 1.134 172 L CA 1.331 55.947 54.840 -0.374 0.000 0.807 172 L CB -0.305 41.518 42.059 -0.394 0.000 0.927 172 L HN 0.310 nan 8.230 nan 0.000 0.447 173 E N -0.430 119.611 120.200 -0.266 0.000 2.558 173 E HA 0.086 4.436 4.350 0.001 0.000 0.205 173 E C -0.342 176.116 176.600 -0.237 0.000 1.006 173 E CA -0.146 56.089 56.400 -0.276 0.000 0.961 173 E CB 0.615 30.160 29.700 -0.259 0.000 1.044 173 E HN 0.209 nan 8.360 nan 0.000 0.465 174 Q N 0.326 119.978 119.800 -0.247 0.000 2.475 174 Q HA -0.238 4.102 4.340 0.001 0.000 0.280 174 Q C -0.383 175.548 176.000 -0.115 0.000 1.234 174 Q CA 0.788 56.477 55.803 -0.190 0.000 0.873 174 Q CB -1.812 26.824 28.738 -0.170 0.000 1.256 174 Q HN 0.180 nan 8.270 nan 0.000 0.475 175 Q N 1.131 120.876 119.800 -0.092 0.000 2.325 175 Q HA 0.483 4.824 4.340 0.001 0.000 0.262 175 Q C -2.442 173.551 176.000 -0.012 0.000 0.968 175 Q CA -2.286 53.486 55.803 -0.050 0.000 0.877 175 Q CB 1.289 29.996 28.738 -0.051 0.000 1.253 175 Q HN 0.063 nan 8.270 nan 0.000 0.448 176 P HA 0.178 nan 4.420 nan 0.000 0.276 176 P C -0.824 176.497 177.300 0.035 0.000 1.244 176 P CA -0.259 62.857 63.100 0.028 0.000 0.801 176 P CB 0.947 32.662 31.700 0.025 0.000 1.006 177 D N 1.093 121.523 120.400 0.051 0.000 2.313 177 D HA 0.301 4.941 4.640 0.001 0.000 0.247 177 D C -0.036 176.306 176.300 0.070 0.000 1.094 177 D CA 0.091 54.129 54.000 0.063 0.000 0.925 177 D CB 0.860 41.707 40.800 0.079 0.000 1.188 177 D HN 0.215 nan 8.370 nan 0.000 0.430 178 M N 2.002 121.647 119.600 0.075 0.000 2.205 178 M HA 0.298 4.779 4.480 0.001 0.000 0.344 178 M C -1.212 175.155 176.300 0.112 0.000 1.085 178 M CA -0.447 54.899 55.300 0.077 0.000 1.001 178 M CB 0.953 33.589 32.600 0.059 0.000 1.626 178 M HN 0.190 nan 8.290 nan 0.000 0.442 179 L N 4.527 125.817 121.223 0.111 0.000 2.417 179 L HA 0.245 4.586 4.340 0.001 0.000 0.268 179 L C -0.459 176.519 176.870 0.178 0.000 1.158 179 L CA -0.830 54.097 54.840 0.145 0.000 0.819 179 L CB 0.186 42.304 42.059 0.099 0.000 1.112 179 L HN 0.596 nan 8.230 nan 0.000 0.458 180 Y N 2.549 122.894 120.300 0.075 0.000 2.650 180 Y HA -0.003 4.547 4.550 0.001 0.000 0.331 180 Y C 1.342 177.264 175.900 0.036 0.000 1.165 180 Y CA -1.034 57.098 58.100 0.053 0.000 1.473 180 Y CB 0.556 39.060 38.460 0.074 0.000 1.224 180 Y HN 0.539 nan 8.280 nan 0.000 0.533 181 R N 2.357 122.802 120.500 -0.092 0.000 2.120 181 R HA -0.121 4.220 4.340 0.001 0.000 0.234 181 R C 0.478 176.509 176.300 -0.449 0.000 1.123 181 R CA 2.181 58.160 56.100 -0.201 0.000 0.975 181 R CB -0.503 29.755 30.300 -0.071 0.000 0.866 181 R HN 0.666 nan 8.270 nan 0.000 0.446 182 N N 0.312 118.406 118.700 -1.010 0.000 2.268 182 N HA 0.050 4.790 4.740 0.001 0.000 0.204 182 N C -0.658 174.374 175.510 -0.796 0.000 1.124 182 N CA -0.203 52.340 53.050 -0.844 0.000 0.838 182 N CB 0.789 38.982 38.487 -0.490 0.000 0.994 182 N HN 0.052 nan 8.380 nan 0.000 0.489 183 S N 1.483 116.697 115.700 -0.811 0.000 2.525 183 S HA 0.241 4.712 4.470 0.001 0.000 0.285 183 S C 0.604 175.124 174.600 -0.133 0.000 1.283 183 S CA -0.389 57.702 58.200 -0.183 0.000 1.072 183 S CB 0.015 63.242 63.200 0.044 0.000 0.867 183 S HN 0.393 nan 8.310 nan 0.000 0.492 184 K N 3.494 123.852 120.400 -0.070 0.000 2.187 184 K HA 0.165 4.486 4.320 0.001 0.000 0.247 184 K C -0.199 176.345 176.600 -0.093 0.000 1.019 184 K CA -0.287 55.959 56.287 -0.069 0.000 0.893 184 K CB -0.013 32.461 32.500 -0.045 0.000 1.025 184 K HN 0.762 nan 8.250 nan 0.000 0.500 185 D N 1.463 121.817 120.400 -0.076 0.000 2.342 185 D HA 0.167 4.808 4.640 0.001 0.000 0.260 185 D C 1.171 177.399 176.300 -0.119 0.000 1.278 185 D CA 0.424 54.377 54.000 -0.079 0.000 0.910 185 D CB 0.767 41.546 40.800 -0.034 0.000 1.079 185 D HN 0.400 nan 8.370 nan 0.000 0.496 186 V N 0.031 119.798 119.914 -0.245 0.000 3.570 186 V HA 0.299 4.420 4.120 0.001 0.000 0.257 186 V C 0.613 176.534 176.094 -0.289 0.000 1.272 186 V CA 0.220 62.316 62.300 -0.340 0.000 1.079 186 V CB -0.341 31.110 31.823 -0.619 0.000 0.829 186 V HN 0.046 nan 8.190 nan 0.000 0.454 187 F N 0.000 119.876 119.950 -0.123 0.000 2.286 187 F HA 0.000 4.527 4.527 0.001 0.000 0.279 187 F CA 0.000 57.950 58.000 -0.084 0.000 1.383 187 F CB 0.000 38.964 39.000 -0.061 0.000 1.145 187 F HN 0.000 nan 8.300 nan 0.000 0.574