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 3kb4_1_B DATA FIRST_RESID 5 DATA SEQUENCE ITQSQETAIL ESFLELVKSP YGNFASIGKL SHVLNDPDTL QKVVAVLSLT DATA SEQUENCE PQGKQAFEDR PXLGKIDLEQ LHQLPNYTLG YXYADHXIRN QLTPPPVNEN DATA SEQUENCE VNHPFXFLAA HLGETHDIWH VVTGCDTDKP GEVKLEAFYT AQLIPDRLFL DATA SEQUENCE ALLAKNLLKT AXYEVELCEQ ILDGLTQGWX XGKRAKPLFG IEWNKLWETP DATA SEQUENCE LEELQTSLNI VP 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.109 176.117 -0.014 0.000 1.063 5 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 5 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 6 T N 1.647 116.195 114.554 -0.011 0.000 2.868 6 T HA 0.258 4.608 4.350 0.000 0.000 0.292 6 T C 1.030 175.724 174.700 -0.011 0.000 1.028 6 T CA 0.549 62.643 62.100 -0.009 0.000 1.059 6 T CB 1.336 70.200 68.868 -0.006 0.000 0.991 6 T HN 0.832 nan 8.240 nan 0.000 0.531 7 Q N 2.597 122.391 119.800 -0.010 0.000 2.112 7 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 7 Q C 2.301 178.296 176.000 -0.008 0.000 0.987 7 Q CA 2.458 58.255 55.803 -0.010 0.000 0.858 7 Q CB -1.137 27.596 28.738 -0.008 0.000 0.905 7 Q HN 0.711 nan 8.270 nan 0.000 0.420 8 S N -0.393 115.303 115.700 -0.006 0.000 2.368 8 S HA -0.251 4.219 4.470 0.000 0.000 0.224 8 S C 2.112 176.710 174.600 -0.004 0.000 1.029 8 S CA 0.977 59.175 58.200 -0.003 0.000 0.988 8 S CB -0.446 62.753 63.200 -0.002 0.000 0.838 8 S HN 0.364 nan 8.310 nan 0.000 0.462 9 Q N 1.701 121.498 119.800 -0.006 0.000 2.077 9 Q HA -0.161 4.180 4.340 0.000 0.000 0.206 9 Q C 2.158 178.151 176.000 -0.011 0.000 0.989 9 Q CA 2.306 58.105 55.803 -0.007 0.000 0.853 9 Q CB -0.554 28.178 28.738 -0.010 0.000 0.907 9 Q HN 0.833 nan 8.270 nan 0.000 0.418 10 E N -1.513 118.677 120.200 -0.016 0.000 2.085 10 E HA -0.190 4.160 4.350 0.000 0.000 0.194 10 E C 1.641 178.231 176.600 -0.017 0.000 0.994 10 E CA 1.661 58.047 56.400 -0.023 0.000 0.801 10 E CB -0.072 29.612 29.700 -0.027 0.000 0.743 10 E HN 0.397 nan 8.360 nan 0.000 0.453 11 T N 0.241 114.790 114.554 -0.009 0.000 2.746 11 T HA -0.100 4.250 4.350 0.000 0.000 0.267 11 T C 1.781 176.484 174.700 0.006 0.000 1.039 11 T CA 1.213 63.312 62.100 -0.001 0.000 1.142 11 T CB -0.243 68.625 68.868 -0.000 0.000 0.866 11 T HN 0.347 nan 8.240 nan 0.000 0.444 12 A N 1.298 124.121 122.820 0.005 0.000 1.969 12 A HA -0.007 4.314 4.320 0.000 0.000 0.218 12 A C 2.185 179.777 177.584 0.014 0.000 1.169 12 A CA 0.924 52.968 52.037 0.010 0.000 0.635 12 A CB -0.519 18.487 19.000 0.010 0.000 0.810 12 A HN 0.378 nan 8.150 nan 0.000 0.445 13 I N -0.535 120.039 120.570 0.006 0.000 2.133 13 I HA -0.168 4.002 4.170 0.000 0.000 0.238 13 I C 2.318 178.461 176.117 0.044 0.000 1.074 13 I CA 1.095 62.401 61.300 0.009 0.000 1.342 13 I CB -1.360 36.627 38.000 -0.023 0.000 1.053 13 I HN 0.185 nan 8.210 nan 0.000 0.404 14 L N 0.753 121.991 121.223 0.025 0.000 2.079 14 L HA -0.198 4.143 4.340 0.000 0.000 0.210 14 L C 2.535 179.471 176.870 0.110 0.000 1.081 14 L CA 1.571 56.447 54.840 0.060 0.000 0.752 14 L CB -1.139 40.929 42.059 0.014 0.000 0.896 14 L HN 0.349 nan 8.230 nan 0.000 0.433 15 E N -1.259 118.978 120.200 0.062 0.000 2.072 15 E HA -0.169 4.181 4.350 0.000 0.000 0.191 15 E C 2.212 178.838 176.600 0.043 0.000 0.985 15 E CA 1.236 57.664 56.400 0.047 0.000 0.801 15 E CB 0.144 29.859 29.700 0.025 0.000 0.750 15 E HN 0.376 nan 8.360 nan 0.000 0.452 16 S N -0.124 115.603 115.700 0.045 0.000 2.371 16 S HA -0.099 4.372 4.470 0.000 0.000 0.224 16 S C 1.437 176.052 174.600 0.025 0.000 1.029 16 S CA 0.701 58.911 58.200 0.017 0.000 0.978 16 S CB -0.336 62.866 63.200 0.004 0.000 0.833 16 S HN 0.361 nan 8.310 nan 0.000 0.466 17 F N 2.301 122.218 119.950 -0.055 0.000 2.095 17 F HA -0.133 4.395 4.527 0.001 0.000 0.298 17 F C 1.722 177.495 175.800 -0.045 0.000 1.104 17 F CA 1.157 59.123 58.000 -0.057 0.000 1.232 17 F CB -0.307 38.663 39.000 -0.049 0.000 0.987 17 F HN 0.109 nan 8.300 nan 0.000 0.475 18 L N 0.584 121.846 121.223 0.065 0.000 2.083 18 L HA -0.197 4.143 4.340 0.000 0.000 0.209 18 L C 2.350 179.160 176.870 -0.100 0.000 1.083 18 L CA 1.634 56.462 54.840 -0.020 0.000 0.752 18 L CB -1.558 40.536 42.059 0.058 0.000 0.899 18 L HN 0.274 nan 8.230 nan 0.000 0.433 19 E N -0.608 119.542 120.200 -0.084 0.000 2.077 19 E HA -0.210 4.140 4.350 0.000 0.000 0.193 19 E C 2.350 178.858 176.600 -0.154 0.000 0.989 19 E CA 0.909 57.252 56.400 -0.095 0.000 0.800 19 E CB -0.100 29.557 29.700 -0.071 0.000 0.746 19 E HN 0.409 nan 8.360 nan 0.000 0.452 20 L N 0.204 121.294 121.223 -0.222 0.000 2.093 20 L HA -0.157 4.183 4.340 0.000 0.000 0.208 20 L C 2.407 179.086 176.870 -0.318 0.000 1.085 20 L CA 0.552 55.222 54.840 -0.284 0.000 0.755 20 L CB -0.251 41.608 42.059 -0.333 0.000 0.904 20 L HN 0.063 nan 8.230 nan 0.000 0.435 21 V N -0.119 119.573 119.914 -0.370 0.000 2.427 21 V HA -0.254 3.866 4.120 0.000 0.000 0.248 21 V C 1.990 178.035 176.094 -0.082 0.000 1.051 21 V CA 1.681 63.826 62.300 -0.258 0.000 1.048 21 V CB -0.426 31.236 31.823 -0.269 0.000 0.666 21 V HN 0.408 nan 8.190 nan 0.000 0.456 22 K N -0.329 120.016 120.400 -0.091 0.000 2.437 22 K HA 0.175 4.495 4.320 0.000 0.000 0.198 22 K C 0.609 177.118 176.600 -0.151 0.000 1.024 22 K CA -0.012 56.223 56.287 -0.087 0.000 1.148 22 K CB 0.460 32.938 32.500 -0.036 0.000 0.860 22 K HN 0.351 nan 8.250 nan 0.000 0.515 23 S N 1.296 116.897 115.700 -0.163 0.000 2.607 23 S HA 0.469 4.940 4.470 0.000 0.000 0.303 23 S C -2.606 171.901 174.600 -0.154 0.000 1.086 23 S CA -1.962 56.145 58.200 -0.155 0.000 0.995 23 S CB 1.155 64.263 63.200 -0.153 0.000 1.084 23 S HN -0.091 nan 8.310 nan 0.000 0.507 24 P HA 0.215 nan 4.420 nan 0.000 0.276 24 P C -0.816 176.467 177.300 -0.029 0.000 1.261 24 P CA -0.349 62.730 63.100 -0.034 0.000 0.800 24 P CB 0.202 31.883 31.700 -0.032 0.000 1.066 25 Y N -0.476 119.749 120.300 -0.125 0.000 2.511 25 Y HA 0.279 4.829 4.550 0.000 0.000 0.347 25 Y C 2.106 177.873 175.900 -0.223 0.000 1.257 25 Y CA 1.912 59.933 58.100 -0.131 0.000 1.469 25 Y CB -0.580 37.843 38.460 -0.062 0.000 1.353 25 Y HN 0.790 nan 8.280 nan 0.000 0.617 26 G N 1.836 110.525 108.800 -0.185 0.000 2.160 26 G HA2 -0.330 3.630 3.960 0.000 0.000 0.251 26 G HA3 -0.330 3.630 3.960 0.000 0.000 0.251 26 G C 0.111 174.434 174.900 -0.962 0.000 1.008 26 G CA 0.094 44.808 45.100 -0.644 0.000 0.724 26 G HN 0.686 nan 8.290 nan 0.000 0.514 27 N N 0.634 119.000 118.700 -0.558 0.000 2.895 27 N HA 0.348 5.089 4.740 0.000 0.000 0.277 27 N C 1.420 176.725 175.510 -0.342 0.000 1.185 27 N CA -0.756 52.061 53.050 -0.388 0.000 1.106 27 N CB -0.513 37.832 38.487 -0.237 0.000 1.422 27 N HN 0.171 nan 8.380 nan 0.000 0.521 28 F N 1.251 121.164 119.950 -0.062 0.000 2.161 28 F HA -0.142 4.386 4.527 0.000 0.000 0.300 28 F C 2.356 178.104 175.800 -0.086 0.000 1.089 28 F CA 1.119 59.070 58.000 -0.082 0.000 1.282 28 F CB -0.960 38.004 39.000 -0.061 0.000 1.010 28 F HN 0.465 nan 8.300 nan 0.000 0.485 29 A N -0.363 122.515 122.820 0.096 0.000 1.883 29 A HA -0.201 4.120 4.320 0.000 0.000 0.217 29 A C 2.441 180.013 177.584 -0.021 0.000 1.186 29 A CA 2.291 54.352 52.037 0.041 0.000 0.624 29 A CB -1.204 17.813 19.000 0.029 0.000 0.822 29 A HN 0.330 nan 8.150 nan 0.000 0.444 30 S N -0.326 115.339 115.700 -0.058 0.000 2.406 30 S HA -0.042 4.428 4.470 0.000 0.000 0.228 30 S C 1.775 176.304 174.600 -0.119 0.000 1.020 30 S CA 0.981 59.129 58.200 -0.086 0.000 0.965 30 S CB -0.307 62.831 63.200 -0.103 0.000 0.798 30 S HN 0.453 nan 8.310 nan 0.000 0.488 31 I N 1.883 122.378 120.570 -0.125 0.000 2.179 31 I HA -0.120 4.050 4.170 0.000 0.000 0.242 31 I C 2.689 178.677 176.117 -0.215 0.000 1.088 31 I CA 1.504 62.709 61.300 -0.158 0.000 1.357 31 I CB -2.022 35.907 38.000 -0.119 0.000 1.051 31 I HN 0.331 nan 8.210 nan 0.000 0.409 32 G N 0.752 109.431 108.800 -0.203 0.000 2.446 32 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 32 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 32 G C 1.824 176.316 174.900 -0.679 0.000 1.168 32 G CA 0.938 45.800 45.100 -0.396 0.000 0.771 32 G HN 0.354 nan 8.290 nan 0.000 0.551 33 K N -0.279 119.936 120.400 -0.309 0.000 2.009 33 K HA -0.103 4.217 4.320 0.000 0.000 0.210 33 K C 2.456 178.956 176.600 -0.166 0.000 1.049 33 K CA 1.487 57.682 56.287 -0.154 0.000 0.929 33 K CB -0.316 32.155 32.500 -0.048 0.000 0.714 33 K HN 0.257 nan 8.250 nan 0.000 0.440 34 L N 0.887 122.013 121.223 -0.162 0.000 2.083 34 L HA -0.144 4.197 4.340 0.000 0.000 0.209 34 L C 2.301 179.079 176.870 -0.154 0.000 1.083 34 L CA 1.933 56.703 54.840 -0.117 0.000 0.752 34 L CB -0.827 41.172 42.059 -0.100 0.000 0.899 34 L HN 0.169 nan 8.230 nan 0.000 0.433 35 S N -1.453 114.089 115.700 -0.264 0.000 2.368 35 S HA -0.211 4.259 4.470 0.000 0.000 0.225 35 S C 2.041 176.562 174.600 -0.132 0.000 1.030 35 S CA 1.136 59.187 58.200 -0.249 0.000 0.999 35 S CB -0.456 62.550 63.200 -0.324 0.000 0.844 35 S HN 0.686 nan 8.310 nan 0.000 0.459 36 H N 0.409 119.442 119.070 -0.062 0.000 2.422 36 H HA 0.022 4.579 4.556 0.000 0.000 0.298 36 H C 2.113 177.414 175.328 -0.044 0.000 1.098 36 H CA 1.559 57.579 56.048 -0.046 0.000 1.315 36 H CB -0.610 29.134 29.762 -0.029 0.000 1.382 36 H HN 0.344 nan 8.280 nan 0.000 0.523 37 V N 0.079 120.028 119.914 0.059 0.000 3.174 37 V HA -0.016 4.104 4.120 0.000 0.000 0.254 37 V C 2.526 178.613 176.094 -0.012 0.000 1.120 37 V CA 0.449 62.762 62.300 0.022 0.000 1.114 37 V CB 0.034 31.866 31.823 0.015 0.000 0.756 37 V HN 0.203 nan 8.190 nan 0.000 0.467 38 L N -0.243 120.958 121.223 -0.036 0.000 2.168 38 L HA 0.161 4.501 4.340 0.000 0.000 0.203 38 L C 0.742 177.577 176.870 -0.057 0.000 1.078 38 L CA 0.932 55.742 54.840 -0.050 0.000 0.780 38 L CB 0.077 42.095 42.059 -0.068 0.000 0.939 38 L HN 0.370 nan 8.230 nan 0.000 0.451 39 N N 1.527 120.185 118.700 -0.070 0.000 2.719 39 N HA 0.035 4.775 4.740 0.000 0.000 0.243 39 N C -0.842 174.614 175.510 -0.089 0.000 1.104 39 N CA -0.415 52.583 53.050 -0.088 0.000 0.981 39 N CB 0.372 38.792 38.487 -0.113 0.000 1.290 39 N HN 0.270 nan 8.380 nan 0.000 0.513 40 D N 1.273 121.629 120.400 -0.074 0.000 2.398 40 D HA 0.081 4.721 4.640 0.000 0.000 0.247 40 D C -1.868 174.363 176.300 -0.115 0.000 1.227 40 D CA -1.507 52.455 54.000 -0.062 0.000 0.980 40 D CB 0.644 41.426 40.800 -0.031 0.000 1.106 40 D HN 0.086 nan 8.370 nan 0.000 0.493 41 P HA -0.160 nan 4.420 nan 0.000 0.216 41 P C 0.991 178.276 177.300 -0.025 0.000 1.150 41 P CA 1.358 64.437 63.100 -0.036 0.000 0.843 41 P CB 0.102 31.900 31.700 0.165 0.000 0.787 42 D N -1.427 118.971 120.400 -0.003 0.000 2.097 42 D HA -0.131 4.509 4.640 0.000 0.000 0.195 42 D C 1.751 178.033 176.300 -0.030 0.000 0.989 42 D CA 1.561 55.566 54.000 0.009 0.000 0.827 42 D CB -0.770 40.035 40.800 0.008 0.000 0.966 42 D HN 0.017 nan 8.370 nan 0.000 0.456 43 T N 0.371 114.885 114.554 -0.067 0.000 2.708 43 T HA -0.123 4.228 4.350 0.000 0.000 0.266 43 T C 1.825 176.450 174.700 -0.126 0.000 1.037 43 T CA 0.745 62.800 62.100 -0.075 0.000 1.146 43 T CB -0.270 68.554 68.868 -0.074 0.000 0.865 43 T HN 0.054 nan 8.240 nan 0.000 0.435 44 L N 1.256 122.315 121.223 -0.274 0.000 2.042 44 L HA -0.076 4.264 4.340 0.000 0.000 0.210 44 L C 2.591 179.313 176.870 -0.246 0.000 1.076 44 L CA 1.614 56.182 54.840 -0.453 0.000 0.749 44 L CB -1.069 40.278 42.059 -1.187 0.000 0.893 44 L HN 0.191 nan 8.230 nan 0.000 0.432 45 Q N -0.050 119.701 119.800 -0.082 0.000 2.124 45 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 45 Q C 2.142 178.171 176.000 0.048 0.000 0.977 45 Q CA 1.667 57.562 55.803 0.154 0.000 0.850 45 Q CB -0.064 28.800 28.738 0.210 0.000 0.901 45 Q HN 0.408 nan 8.270 nan 0.000 0.429 46 K N -1.098 119.308 120.400 0.010 0.000 2.155 46 K HA -0.025 4.295 4.320 0.000 0.000 0.203 46 K C 1.956 178.560 176.600 0.006 0.000 1.052 46 K CA 1.094 57.386 56.287 0.009 0.000 0.948 46 K CB 0.080 32.585 32.500 0.008 0.000 0.728 46 K HN 0.037 nan 8.250 nan 0.000 0.448 47 V N 0.829 120.740 119.914 -0.005 0.000 2.307 47 V HA -0.209 3.911 4.120 0.000 0.000 0.245 47 V C 2.196 178.292 176.094 0.003 0.000 1.045 47 V CA 1.402 63.705 62.300 0.004 0.000 1.024 47 V CB -0.240 31.583 31.823 -0.000 0.000 0.651 47 V HN 0.063 nan 8.190 nan 0.000 0.449 48 V N 0.419 120.325 119.914 -0.013 0.000 2.332 48 V HA -0.288 3.832 4.120 0.000 0.000 0.248 48 V C 2.690 178.716 176.094 -0.113 0.000 1.055 48 V CA 2.122 64.339 62.300 -0.138 0.000 1.038 48 V CB -1.159 30.517 31.823 -0.245 0.000 0.651 48 V HN 0.563 nan 8.190 nan 0.000 0.450 49 A N -0.180 122.610 122.820 -0.049 0.000 1.858 49 A HA -0.155 4.165 4.320 0.000 0.000 0.216 49 A C 2.396 179.993 177.584 0.021 0.000 1.190 49 A CA 2.096 54.123 52.037 -0.018 0.000 0.617 49 A CB -0.770 18.228 19.000 -0.003 0.000 0.827 49 A HN 0.321 nan 8.150 nan 0.000 0.443 50 V N 0.247 120.177 119.914 0.027 0.000 2.287 50 V HA -0.281 3.839 4.120 0.000 0.000 0.248 50 V C 2.562 178.697 176.094 0.068 0.000 1.053 50 V CA 2.058 64.383 62.300 0.041 0.000 1.027 50 V CB -0.844 31.001 31.823 0.037 0.000 0.646 50 V HN 0.560 nan 8.190 nan 0.000 0.447 51 L N -0.182 121.088 121.223 0.080 0.000 2.191 51 L HA -0.119 4.221 4.340 0.000 0.000 0.212 51 L C 2.321 179.338 176.870 0.244 0.000 1.103 51 L CA 1.312 56.233 54.840 0.135 0.000 0.769 51 L CB -0.448 41.623 42.059 0.019 0.000 0.908 51 L HN 0.286 nan 8.230 nan 0.000 0.438 52 S N -0.298 115.535 115.700 0.222 0.000 2.607 52 S HA 0.090 4.560 4.470 0.000 0.000 0.224 52 S C 1.650 176.328 174.600 0.131 0.000 0.969 52 S CA 0.272 58.605 58.200 0.221 0.000 0.927 52 S CB -0.037 63.246 63.200 0.137 0.000 0.772 52 S HN 0.324 nan 8.310 nan 0.000 0.533 53 L N 1.872 123.155 121.223 0.101 0.000 2.622 53 L HA 0.049 4.389 4.340 0.000 0.000 0.233 53 L C 1.214 178.124 176.870 0.065 0.000 1.156 53 L CA 0.350 55.230 54.840 0.067 0.000 0.866 53 L CB -0.567 41.522 42.059 0.050 0.000 0.980 53 L HN 0.321 nan 8.230 nan 0.000 0.448 54 T N -5.261 109.346 114.554 0.090 0.000 2.908 54 T HA 0.349 4.700 4.350 0.000 0.000 0.290 54 T C -1.822 172.920 174.700 0.071 0.000 1.034 54 T CA -1.964 60.178 62.100 0.070 0.000 1.010 54 T CB 2.168 71.081 68.868 0.075 0.000 1.068 54 T HN -0.251 nan 8.240 nan 0.000 0.481 55 P HA -0.194 nan 4.420 nan 0.000 0.216 55 P C 1.360 178.673 177.300 0.022 0.000 1.150 55 P CA 1.161 64.276 63.100 0.026 0.000 0.837 55 P CB 0.267 31.969 31.700 0.004 0.000 0.786 56 Q N 0.201 120.009 119.800 0.014 0.000 2.119 56 Q HA -0.073 4.268 4.340 0.000 0.000 0.201 56 Q C 2.299 178.309 176.000 0.017 0.000 0.972 56 Q CA 1.915 57.707 55.803 -0.018 0.000 0.847 56 Q CB -0.847 27.866 28.738 -0.042 0.000 0.903 56 Q HN 0.173 nan 8.270 nan 0.000 0.433 57 G N 1.523 110.403 108.800 0.134 0.000 2.414 57 G HA2 -0.298 3.663 3.960 0.000 0.000 0.215 57 G HA3 -0.298 3.663 3.960 0.000 0.000 0.215 57 G C 1.427 176.520 174.900 0.323 0.000 1.188 57 G CA 1.114 46.399 45.100 0.307 0.000 0.783 57 G HN 0.511 nan 8.290 nan 0.000 0.537 58 K N 0.361 120.916 120.400 0.257 0.000 2.103 58 K HA -0.096 4.225 4.320 0.000 0.000 0.207 58 K C 2.266 178.958 176.600 0.154 0.000 1.048 58 K CA 1.855 58.293 56.287 0.251 0.000 0.930 58 K CB -0.455 32.130 32.500 0.142 0.000 0.716 58 K HN 0.422 nan 8.250 nan 0.000 0.444 59 Q N 0.162 119.996 119.800 0.057 0.000 2.167 59 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 59 Q C 2.054 178.000 176.000 -0.090 0.000 0.970 59 Q CA 1.296 57.088 55.803 -0.019 0.000 0.855 59 Q CB -0.208 28.502 28.738 -0.046 0.000 0.911 59 Q HN 0.527 nan 8.270 nan 0.000 0.438 60 A N -0.080 122.660 122.820 -0.133 0.000 1.930 60 A HA -0.143 4.177 4.320 0.000 0.000 0.217 60 A C 1.608 178.904 177.584 -0.480 0.000 1.175 60 A CA 1.006 52.850 52.037 -0.321 0.000 0.627 60 A CB -0.713 18.005 19.000 -0.470 0.000 0.815 60 A HN 0.460 nan 8.150 nan 0.000 0.443 61 F N 0.782 120.678 119.950 -0.090 0.000 2.325 61 F HA -0.077 4.451 4.527 0.000 0.000 0.299 61 F C 2.486 178.138 175.800 -0.247 0.000 1.090 61 F CA 1.492 59.402 58.000 -0.150 0.000 1.392 61 F CB -0.154 38.887 39.000 0.068 0.000 1.053 61 F HN 0.549 nan 8.300 nan 0.000 0.521 62 E N -0.982 119.204 120.200 -0.024 0.000 2.190 62 E HA -0.080 4.271 4.350 0.000 0.000 0.191 62 E C 0.886 177.406 176.600 -0.134 0.000 0.978 62 E CA 1.171 57.534 56.400 -0.061 0.000 0.839 62 E CB -0.258 29.428 29.700 -0.024 0.000 0.787 62 E HN 0.230 nan 8.360 nan 0.000 0.473 63 D N 0.803 121.090 120.400 -0.189 0.000 2.301 63 D HA 0.062 4.702 4.640 0.000 0.000 0.206 63 D C -0.039 176.096 176.300 -0.274 0.000 0.979 63 D CA 0.222 54.111 54.000 -0.185 0.000 0.874 63 D CB 0.047 40.756 40.800 -0.151 0.000 0.968 63 D HN -0.044 nan 8.370 nan 0.000 0.510 64 R N 0.806 120.977 120.500 -0.548 0.000 3.146 64 R HA -0.119 4.221 4.340 0.000 0.000 0.250 64 R C -2.259 173.899 176.300 -0.235 0.000 0.912 64 R CA 0.207 55.778 56.100 -0.881 0.000 0.633 64 R CB -1.580 28.353 30.300 -0.613 0.000 1.180 64 R HN 0.299 nan 8.270 nan 0.000 0.464 68 G N 1.676 110.563 108.800 0.146 0.000 2.698 68 G HA2 -0.237 3.723 3.960 0.000 0.000 0.225 68 G HA3 -0.237 3.723 3.960 0.000 0.000 0.225 68 G C -0.580 174.402 174.900 0.138 0.000 1.345 68 G CA -0.091 45.088 45.100 0.131 0.000 0.871 68 G HN 0.129 nan 8.290 nan 0.000 0.540 69 K N -0.080 120.389 120.400 0.115 0.000 2.451 69 K HA 0.302 4.622 4.320 0.000 0.000 0.280 69 K C 0.299 176.972 176.600 0.121 0.000 1.020 69 K CA -0.130 56.218 56.287 0.101 0.000 1.008 69 K CB 0.038 32.584 32.500 0.076 0.000 0.917 69 K HN 0.346 nan 8.250 nan 0.000 0.478 70 I N 3.569 124.203 120.570 0.108 0.000 2.377 70 I HA 0.091 4.262 4.170 0.000 0.000 0.293 70 I C -0.198 175.935 176.117 0.028 0.000 0.987 70 I CA -0.563 60.792 61.300 0.093 0.000 1.185 70 I CB 1.455 39.539 38.000 0.141 0.000 1.341 70 I HN 0.593 nan 8.210 nan 0.000 0.455 71 D N 6.356 126.745 120.400 -0.019 0.000 2.493 71 D HA 0.221 4.861 4.640 0.000 0.000 0.235 71 D C 0.989 177.241 176.300 -0.079 0.000 1.117 71 D CA -0.472 53.506 54.000 -0.036 0.000 0.930 71 D CB 0.829 41.616 40.800 -0.022 0.000 1.010 71 D HN 0.217 nan 8.370 nan 0.000 0.514 72 L N 3.202 124.377 121.223 -0.080 0.000 1.997 72 L HA -0.240 4.101 4.340 0.000 0.000 0.216 72 L C 2.378 179.194 176.870 -0.091 0.000 1.074 72 L CA 2.136 56.907 54.840 -0.115 0.000 0.763 72 L CB -0.748 41.228 42.059 -0.137 0.000 0.890 72 L HN 0.516 nan 8.230 nan 0.000 0.434 73 E N -0.900 119.254 120.200 -0.077 0.000 2.118 73 E HA -0.300 4.050 4.350 0.000 0.000 0.195 73 E C 2.061 178.660 176.600 -0.002 0.000 0.992 73 E CA 1.692 58.062 56.400 -0.049 0.000 0.804 73 E CB -0.621 29.047 29.700 -0.053 0.000 0.741 73 E HN 0.630 nan 8.360 nan 0.000 0.458 74 Q N 0.560 120.347 119.800 -0.023 0.000 2.016 74 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 74 Q C 2.291 178.279 176.000 -0.021 0.000 0.978 74 Q CA 1.474 57.269 55.803 -0.014 0.000 0.833 74 Q CB -0.126 28.598 28.738 -0.023 0.000 0.895 74 Q HN 0.445 nan 8.270 nan 0.000 0.427 75 L N 0.097 121.269 121.223 -0.086 0.000 2.187 75 L HA -0.213 4.127 4.340 0.000 0.000 0.213 75 L C 2.539 179.388 176.870 -0.035 0.000 1.100 75 L CA 0.992 55.755 54.840 -0.128 0.000 0.765 75 L CB -0.570 41.309 42.059 -0.299 0.000 0.904 75 L HN 0.436 nan 8.230 nan 0.000 0.437 76 H N 0.282 119.286 119.070 -0.110 0.000 2.555 76 H HA -0.034 4.522 4.556 0.001 0.000 0.269 76 H C 1.407 176.800 175.328 0.108 0.000 0.988 76 H CA 0.747 56.739 56.048 -0.092 0.000 1.178 76 H CB 0.461 30.123 29.762 -0.167 0.000 1.373 76 H HN 0.530 nan 8.280 nan 0.000 0.588 77 Q N 0.201 120.073 119.800 0.120 0.000 2.319 77 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 77 Q C 0.259 176.281 176.000 0.037 0.000 0.896 77 Q CA -0.169 55.685 55.803 0.085 0.000 0.942 77 Q CB 1.028 29.798 28.738 0.054 0.000 1.083 77 Q HN 0.343 nan 8.270 nan 0.000 0.510 78 L N 1.251 122.506 121.223 0.054 0.000 2.456 78 L HA 0.298 4.638 4.340 0.000 0.000 0.257 78 L C -2.071 174.698 176.870 -0.169 0.000 1.162 78 L CA -2.231 52.599 54.840 -0.016 0.000 0.808 78 L CB 0.007 42.085 42.059 0.031 0.000 1.136 78 L HN -0.183 nan 8.230 nan 0.000 0.466 79 P HA -0.049 nan 4.420 nan 0.000 0.265 79 P C 0.212 176.980 177.300 -0.887 0.000 1.187 79 P CA 0.321 63.011 63.100 -0.683 0.000 0.766 79 P CB 0.302 31.397 31.700 -1.008 0.000 0.820 80 N N 1.906 120.013 118.700 -0.989 0.000 2.322 80 N HA -0.237 4.503 4.740 0.000 0.000 0.189 80 N C 0.910 176.144 175.510 -0.460 0.000 1.012 80 N CA 0.852 53.273 53.050 -1.047 0.000 0.880 80 N CB -0.069 38.037 38.487 -0.634 0.000 0.967 80 N HN 0.517 nan 8.380 nan 0.000 0.439 81 Y N -0.349 119.865 120.300 -0.143 0.000 2.457 81 Y HA 0.295 4.846 4.550 0.001 0.000 0.263 81 Y C 0.873 176.799 175.900 0.043 0.000 1.164 81 Y CA -0.515 57.569 58.100 -0.026 0.000 1.274 81 Y CB -1.052 37.391 38.460 -0.028 0.000 1.097 81 Y HN -0.129 nan 8.280 nan 0.000 0.523 82 T N -1.596 112.993 114.554 0.059 0.000 2.882 82 T HA 0.188 4.538 4.350 0.000 0.000 0.287 82 T C 1.084 175.922 174.700 0.229 0.000 1.014 82 T CA -0.424 61.794 62.100 0.198 0.000 1.049 82 T CB 1.567 70.510 68.868 0.126 0.000 1.001 82 T HN 0.310 nan 8.240 nan 0.000 0.525 83 L N 2.290 123.670 121.223 0.262 0.000 2.017 83 L HA 0.176 4.516 4.340 0.000 0.000 0.208 83 L C 2.558 179.651 176.870 0.372 0.000 1.073 83 L CA 2.510 57.526 54.840 0.292 0.000 0.745 83 L CB -1.410 40.834 42.059 0.308 0.000 0.894 83 L HN 0.945 nan 8.230 nan 0.000 0.432 84 G N -1.409 107.646 108.800 0.425 0.000 2.476 84 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 84 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 84 G C 0.767 175.711 174.900 0.073 0.000 1.164 84 G CA 1.086 46.317 45.100 0.218 0.000 0.768 84 G HN 0.475 nan 8.290 nan 0.000 0.560 88 A N 0.842 123.482 122.820 -0.300 0.000 1.883 88 A HA -0.207 4.113 4.320 0.000 0.000 0.217 88 A C 1.604 179.037 177.584 -0.252 0.000 1.186 88 A CA 2.489 54.313 52.037 -0.355 0.000 0.624 88 A CB -1.020 17.875 19.000 -0.175 0.000 0.822 88 A HN 0.662 nan 8.150 nan 0.000 0.444 89 D N -1.368 118.878 120.400 -0.257 0.000 2.149 89 D HA -0.124 4.517 4.640 0.000 0.000 0.198 89 D C 1.165 177.381 176.300 -0.140 0.000 0.990 89 D CA 1.274 55.164 54.000 -0.184 0.000 0.839 89 D CB -0.221 40.381 40.800 -0.330 0.000 0.948 89 D HN 0.712 nan 8.370 nan 0.000 0.460 93 R N 1.555 121.930 120.500 -0.208 0.000 2.148 93 R HA 0.145 4.485 4.340 0.000 0.000 0.223 93 R C 0.707 176.883 176.300 -0.206 0.000 1.088 93 R CA 1.811 57.803 56.100 -0.180 0.000 0.985 93 R CB -0.163 30.042 30.300 -0.159 0.000 0.880 93 R HN 0.509 nan 8.270 nan 0.000 0.451 94 N N 0.981 119.510 118.700 -0.284 0.000 2.238 94 N HA 0.005 4.745 4.740 0.000 0.000 0.222 94 N C -0.628 174.779 175.510 -0.172 0.000 1.133 94 N CA 0.089 52.984 53.050 -0.258 0.000 0.854 94 N CB 0.874 39.120 38.487 -0.402 0.000 1.041 94 N HN 0.220 nan 8.380 nan 0.000 0.510 95 Q N 0.335 120.042 119.800 -0.154 0.000 2.435 95 Q HA -0.181 4.160 4.340 0.000 0.000 0.286 95 Q C -0.698 175.251 176.000 -0.085 0.000 1.229 95 Q CA 0.651 56.389 55.803 -0.109 0.000 0.884 95 Q CB -1.495 27.195 28.738 -0.079 0.000 1.245 95 Q HN 0.451 nan 8.270 nan 0.000 0.488 96 L N -0.445 120.713 121.223 -0.108 0.000 2.334 96 L HA 0.567 4.908 4.340 0.000 0.000 0.275 96 L C 0.541 177.373 176.870 -0.064 0.000 1.036 96 L CA -0.519 54.285 54.840 -0.060 0.000 0.807 96 L CB 1.855 43.885 42.059 -0.048 0.000 1.231 96 L HN -0.024 nan 8.230 nan 0.000 0.438 97 T N 2.707 117.245 114.554 -0.027 0.000 2.823 97 T HA 0.504 4.854 4.350 0.000 0.000 0.279 97 T C -2.346 172.356 174.700 0.004 0.000 0.998 97 T CA -1.557 60.528 62.100 -0.026 0.000 0.994 97 T CB 1.288 70.145 68.868 -0.017 0.000 0.960 97 T HN 0.407 nan 8.240 nan 0.000 0.448 98 P HA 0.209 nan 4.420 nan 0.000 0.265 98 P C -2.511 174.827 177.300 0.063 0.000 1.187 98 P CA -0.949 62.200 63.100 0.081 0.000 0.766 98 P CB -0.354 31.407 31.700 0.100 0.000 0.820 99 P HA 0.148 nan 4.420 nan 0.000 0.269 99 P C -2.140 175.190 177.300 0.050 0.000 1.209 99 P CA -0.981 62.144 63.100 0.042 0.000 0.776 99 P CB -0.629 31.095 31.700 0.041 0.000 0.876 100 P HA 0.039 nan 4.420 nan 0.000 0.271 100 P C -0.246 177.087 177.300 0.054 0.000 1.218 100 P CA -0.131 62.993 63.100 0.041 0.000 0.780 100 P CB 0.420 32.138 31.700 0.030 0.000 0.901 101 V N 3.838 123.788 119.914 0.060 0.000 2.382 101 V HA -0.010 4.110 4.120 0.000 0.000 0.250 101 V C 1.198 177.333 176.094 0.068 0.000 1.069 101 V CA 0.088 62.430 62.300 0.070 0.000 1.130 101 V CB -1.466 30.398 31.823 0.068 0.000 1.165 101 V HN 0.613 nan 8.190 nan 0.000 0.483 102 N N 4.092 122.838 118.700 0.077 0.000 2.508 102 N HA 0.267 5.008 4.740 0.000 0.000 0.285 102 N C 0.421 175.989 175.510 0.098 0.000 1.144 102 N CA -0.328 52.770 53.050 0.080 0.000 0.978 102 N CB 1.925 40.459 38.487 0.079 0.000 1.180 102 N HN 0.668 nan 8.380 nan 0.000 0.484 103 E N 0.575 120.831 120.200 0.094 0.000 2.702 103 E HA 0.127 4.478 4.350 0.000 0.000 0.225 103 E C -0.793 175.872 176.600 0.109 0.000 0.942 103 E CA -0.156 56.305 56.400 0.102 0.000 1.210 103 E CB 0.304 30.051 29.700 0.078 0.000 1.143 103 E HN 0.505 nan 8.360 nan 0.000 0.544 104 N N 1.480 120.245 118.700 0.108 0.000 2.971 104 N HA 0.004 4.744 4.740 0.000 0.000 0.294 104 N C -0.119 175.484 175.510 0.156 0.000 1.210 104 N CA 0.132 53.249 53.050 0.111 0.000 1.157 104 N CB 0.691 39.233 38.487 0.091 0.000 1.450 104 N HN 0.001 nan 8.380 nan 0.000 0.527 105 V N -2.000 118.022 119.914 0.181 0.000 2.841 105 V HA 0.349 4.469 4.120 0.000 0.000 0.363 105 V C 0.401 176.623 176.094 0.215 0.000 1.330 105 V CA -0.659 61.797 62.300 0.261 0.000 1.207 105 V CB 0.165 32.216 31.823 0.379 0.000 1.318 105 V HN 0.220 nan 8.190 nan 0.000 0.603 106 N N 1.566 120.364 118.700 0.164 0.000 2.434 106 N HA 0.084 4.824 4.740 0.000 0.000 0.196 106 N C 0.064 175.656 175.510 0.135 0.000 1.183 106 N CA 0.421 53.541 53.050 0.116 0.000 0.849 106 N CB -0.098 38.440 38.487 0.086 0.000 0.992 106 N HN 0.794 nan 8.380 nan 0.000 0.460 107 H N -0.372 118.755 119.070 0.096 0.000 2.865 107 H HA 0.206 4.763 4.556 0.000 0.000 0.362 107 H C -1.961 173.460 175.328 0.156 0.000 1.114 107 H CA -1.353 54.720 56.048 0.043 0.000 1.208 107 H CB 2.743 32.488 29.762 -0.028 0.000 1.727 107 H HN -0.249 nan 8.280 nan 0.000 0.534 108 P HA -0.193 nan 4.420 nan 0.000 0.217 108 P C 0.628 178.322 177.300 0.657 0.000 1.162 108 P CA 1.285 64.537 63.100 0.253 0.000 0.901 108 P CB 0.016 31.588 31.700 -0.214 0.000 0.793 112 L N 2.358 123.786 121.223 0.341 0.000 2.012 112 L HA 0.092 4.432 4.340 0.000 0.000 0.210 112 L C 2.306 179.265 176.870 0.149 0.000 1.073 112 L CA 2.894 57.898 54.840 0.273 0.000 0.748 112 L CB -1.113 41.205 42.059 0.432 0.000 0.891 112 L HN 0.303 nan 8.230 nan 0.000 0.431 113 A N -0.683 122.233 122.820 0.160 0.000 1.898 113 A HA -0.012 4.308 4.320 0.000 0.000 0.216 113 A C 2.433 180.048 177.584 0.051 0.000 1.181 113 A CA 1.669 53.766 52.037 0.099 0.000 0.620 113 A CB -1.167 17.904 19.000 0.119 0.000 0.819 113 A HN 0.582 nan 8.150 nan 0.000 0.442 114 A N -1.246 121.606 122.820 0.053 0.000 1.898 114 A HA -0.199 4.121 4.320 0.000 0.000 0.216 114 A C 2.164 179.736 177.584 -0.020 0.000 1.181 114 A CA 1.718 53.775 52.037 0.033 0.000 0.620 114 A CB -0.919 18.137 19.000 0.094 0.000 0.819 114 A HN 0.753 nan 8.150 nan 0.000 0.442 115 H N 0.032 118.945 119.070 -0.262 0.000 2.357 115 H HA 0.011 4.567 4.556 0.000 0.000 0.301 115 H C 1.871 177.165 175.328 -0.057 0.000 1.082 115 H CA 1.733 57.620 56.048 -0.270 0.000 1.342 115 H CB -0.156 29.155 29.762 -0.752 0.000 1.389 115 H HN 0.412 nan 8.280 nan 0.000 0.511 116 L N -0.132 121.114 121.223 0.038 0.000 2.093 116 L HA -0.060 4.280 4.340 0.000 0.000 0.208 116 L C 3.010 179.824 176.870 -0.093 0.000 1.085 116 L CA 0.944 55.770 54.840 -0.023 0.000 0.755 116 L CB -0.647 41.441 42.059 0.050 0.000 0.904 116 L HN 0.328 nan 8.230 nan 0.000 0.435 117 G N 0.643 109.405 108.800 -0.064 0.000 2.404 117 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 117 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 117 G C 1.387 176.262 174.900 -0.041 0.000 1.174 117 G CA 0.832 45.889 45.100 -0.072 0.000 0.780 117 G HN 0.613 nan 8.290 nan 0.000 0.537 118 E N 0.345 120.521 120.200 -0.040 0.000 2.427 118 E HA -0.054 4.296 4.350 0.000 0.000 0.196 118 E C 1.835 178.439 176.600 0.007 0.000 1.028 118 E CA 1.422 57.821 56.400 -0.002 0.000 0.864 118 E CB -0.319 29.391 29.700 0.017 0.000 0.813 118 E HN 0.460 nan 8.360 nan 0.000 0.514 119 T N -2.726 111.795 114.554 -0.055 0.000 3.092 119 T HA 0.065 4.415 4.350 0.000 0.000 0.258 119 T C 1.291 175.993 174.700 0.004 0.000 1.031 119 T CA 0.176 62.250 62.100 -0.043 0.000 0.925 119 T CB -0.125 68.730 68.868 -0.022 0.000 1.036 119 T HN 0.235 nan 8.240 nan 0.000 0.544 120 H N 2.579 121.616 119.070 -0.055 0.000 2.319 120 H HA -0.107 4.449 4.556 0.000 0.000 0.297 120 H C 1.591 177.024 175.328 0.175 0.000 1.097 120 H CA 2.297 58.366 56.048 0.034 0.000 1.285 120 H CB -0.340 29.465 29.762 0.071 0.000 1.368 120 H HN 0.314 nan 8.280 nan 0.000 0.495 121 D N -0.422 120.031 120.400 0.088 0.000 2.178 121 D HA -0.097 4.543 4.640 0.000 0.000 0.202 121 D C 2.201 178.504 176.300 0.005 0.000 0.974 121 D CA 1.034 55.095 54.000 0.102 0.000 0.841 121 D CB -0.026 40.969 40.800 0.325 0.000 0.953 121 D HN 0.393 nan 8.370 nan 0.000 0.478 122 I N -0.012 120.530 120.570 -0.046 0.000 2.252 122 I HA -0.204 3.966 4.170 0.000 0.000 0.245 122 I C 2.044 177.955 176.117 -0.344 0.000 1.102 122 I CA 0.781 61.887 61.300 -0.323 0.000 1.385 122 I CB -0.513 37.012 38.000 -0.790 0.000 1.064 122 I HN 0.052 nan 8.210 nan 0.000 0.414 123 W N 0.113 121.116 121.300 -0.496 0.000 2.374 123 W HA -0.158 4.502 4.660 0.000 0.000 0.288 123 W C 2.832 179.049 176.519 -0.503 0.000 1.218 123 W CA 1.279 58.327 57.345 -0.495 0.000 1.245 123 W CB -0.925 28.284 29.460 -0.417 0.000 1.126 123 W HN 0.222 nan 8.180 nan 0.000 0.545 124 H N -0.590 118.330 119.070 -0.251 0.000 2.293 124 H HA -0.136 4.421 4.556 0.000 0.000 0.300 124 H C 2.148 177.288 175.328 -0.313 0.000 1.082 124 H CA 2.419 58.285 56.048 -0.302 0.000 1.308 124 H CB -0.574 28.949 29.762 -0.398 0.000 1.375 124 H HN -0.074 nan 8.280 nan 0.000 0.495 125 V N 0.317 120.101 119.914 -0.217 0.000 2.237 125 V HA -0.218 3.902 4.120 0.000 0.000 0.245 125 V C 2.886 178.883 176.094 -0.161 0.000 1.046 125 V CA 1.599 63.794 62.300 -0.176 0.000 1.007 125 V CB -0.790 30.959 31.823 -0.123 0.000 0.638 125 V HN 0.182 nan 8.190 nan 0.000 0.445 126 V N -0.515 119.246 119.914 -0.254 0.000 2.407 126 V HA -0.274 3.847 4.120 0.000 0.000 0.248 126 V C 2.565 178.507 176.094 -0.253 0.000 1.055 126 V CA 2.574 64.724 62.300 -0.250 0.000 1.049 126 V CB -0.794 30.797 31.823 -0.386 0.000 0.662 126 V HN 0.640 nan 8.190 nan 0.000 0.455 127 T N -1.107 113.234 114.554 -0.357 0.000 3.055 127 T HA 0.139 4.489 4.350 0.000 0.000 0.265 127 T C 1.393 175.955 174.700 -0.230 0.000 1.111 127 T CA 1.189 63.029 62.100 -0.434 0.000 1.118 127 T CB -0.270 68.154 68.868 -0.740 0.000 0.909 127 T HN 0.877 nan 8.240 nan 0.000 0.501 128 G N 0.414 109.128 108.800 -0.144 0.000 2.147 128 G HA2 -0.232 3.729 3.960 0.000 0.000 0.244 128 G HA3 -0.232 3.729 3.960 0.000 0.000 0.244 128 G C 0.219 175.112 174.900 -0.012 0.000 1.005 128 G CA 0.039 45.107 45.100 -0.054 0.000 0.713 128 G HN 0.612 nan 8.290 nan 0.000 0.515 129 C N 1.631 120.927 119.300 -0.006 0.000 2.415 129 C HA 0.507 4.967 4.460 0.000 0.000 0.369 129 C C 0.771 175.898 174.990 0.229 0.000 1.279 129 C CA -1.096 57.969 59.018 0.079 0.000 1.886 129 C CB 0.243 27.974 27.740 -0.014 0.000 2.468 129 C HN 0.516 nan 8.230 nan 0.000 0.553 130 D N 1.112 121.607 120.400 0.159 0.000 2.354 130 D HA 0.032 4.672 4.640 0.000 0.000 0.238 130 D C 1.097 177.499 176.300 0.171 0.000 1.250 130 D CA 0.304 54.384 54.000 0.133 0.000 0.911 130 D CB 0.482 41.329 40.800 0.078 0.000 1.163 130 D HN 0.596 nan 8.370 nan 0.000 0.456 131 T N -0.634 113.953 114.554 0.056 0.000 3.144 131 T HA 0.011 4.361 4.350 0.000 0.000 0.249 131 T C 0.093 174.795 174.700 0.003 0.000 1.089 131 T CA -0.398 61.696 62.100 -0.009 0.000 0.989 131 T CB -0.244 68.553 68.868 -0.119 0.000 0.992 131 T HN 0.407 nan 8.240 nan 0.000 0.540 132 D N 0.284 120.688 120.400 0.006 0.000 2.433 132 D HA 0.175 4.816 4.640 0.000 0.000 0.255 132 D C 1.298 177.546 176.300 -0.087 0.000 1.226 132 D CA -0.482 53.484 54.000 -0.056 0.000 1.015 132 D CB 0.679 41.456 40.800 -0.038 0.000 1.091 132 D HN 0.054 nan 8.370 nan 0.000 0.527 133 K N -0.340 119.935 120.400 -0.208 0.000 2.009 133 K HA -0.084 4.236 4.320 0.000 0.000 0.210 133 K C -0.729 175.877 176.600 0.010 0.000 1.049 133 K CA 1.570 57.682 56.287 -0.293 0.000 0.929 133 K CB -1.017 31.269 32.500 -0.356 0.000 0.714 133 K HN 0.466 nan 8.250 nan 0.000 0.440 134 P HA -0.133 nan 4.420 nan 0.000 0.218 134 P C 1.363 178.735 177.300 0.121 0.000 1.149 134 P CA 1.667 64.823 63.100 0.092 0.000 0.817 134 P CB -0.128 31.613 31.700 0.067 0.000 0.785 135 G N 0.584 109.452 108.800 0.114 0.000 2.408 135 G HA2 -0.194 3.767 3.960 0.000 0.000 0.217 135 G HA3 -0.194 3.767 3.960 0.000 0.000 0.217 135 G C 1.575 176.608 174.900 0.222 0.000 1.150 135 G CA 0.427 45.622 45.100 0.160 0.000 0.776 135 G HN 0.187 nan 8.290 nan 0.000 0.542 136 E N 0.463 120.816 120.200 0.257 0.000 2.106 136 E HA -0.054 4.296 4.350 0.000 0.000 0.192 136 E C 2.844 179.629 176.600 0.308 0.000 0.984 136 E CA 0.558 57.162 56.400 0.339 0.000 0.806 136 E CB -0.464 29.490 29.700 0.422 0.000 0.750 136 E HN 0.316 nan 8.360 nan 0.000 0.458 137 V N 1.753 121.836 119.914 0.281 0.000 2.427 137 V HA -0.242 3.878 4.120 0.000 0.000 0.248 137 V C 2.535 178.765 176.094 0.227 0.000 1.051 137 V CA 1.812 64.261 62.300 0.249 0.000 1.048 137 V CB -0.431 31.520 31.823 0.214 0.000 0.666 137 V HN 0.212 nan 8.190 nan 0.000 0.456 138 K N -0.161 120.358 120.400 0.197 0.000 2.009 138 K HA -0.230 4.090 4.320 0.000 0.000 0.210 138 K C 2.160 178.878 176.600 0.196 0.000 1.049 138 K CA 1.828 58.224 56.287 0.182 0.000 0.929 138 K CB -0.301 32.281 32.500 0.136 0.000 0.714 138 K HN 0.313 nan 8.250 nan 0.000 0.440 139 L N 1.948 123.255 121.223 0.139 0.000 2.083 139 L HA -0.152 4.188 4.340 0.000 0.000 0.209 139 L C 1.754 178.806 176.870 0.303 0.000 1.083 139 L CA 1.796 56.689 54.840 0.089 0.000 0.752 139 L CB -0.370 41.626 42.059 -0.106 0.000 0.899 139 L HN 0.253 nan 8.230 nan 0.000 0.433 140 E N -0.663 119.758 120.200 0.368 0.000 2.077 140 E HA -0.206 4.144 4.350 0.000 0.000 0.193 140 E C 2.189 179.013 176.600 0.373 0.000 0.989 140 E CA 1.143 57.806 56.400 0.438 0.000 0.800 140 E CB -0.305 29.634 29.700 0.399 0.000 0.746 140 E HN 0.642 nan 8.360 nan 0.000 0.452 141 A N 0.718 123.738 122.820 0.332 0.000 1.933 141 A HA -0.180 4.140 4.320 0.000 0.000 0.218 141 A C 1.949 179.773 177.584 0.400 0.000 1.175 141 A CA 0.952 53.201 52.037 0.353 0.000 0.628 141 A CB -0.678 18.518 19.000 0.327 0.000 0.814 141 A HN 0.325 nan 8.150 nan 0.000 0.444 142 F N -0.810 119.244 119.950 0.173 0.000 2.075 142 F HA -0.209 4.318 4.527 0.001 0.000 0.297 142 F C 2.167 178.008 175.800 0.070 0.000 1.113 142 F CA 1.975 60.019 58.000 0.075 0.000 1.218 142 F CB -0.398 38.581 39.000 -0.034 0.000 0.984 142 F HN 0.325 nan 8.300 nan 0.000 0.472 143 Y N 0.334 120.774 120.300 0.233 0.000 2.165 143 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 143 Y C 2.630 178.474 175.900 -0.094 0.000 1.155 143 Y CA 1.972 59.979 58.100 -0.154 0.000 1.164 143 Y CB -1.025 36.715 38.460 -1.200 0.000 0.978 143 Y HN 0.017 nan 8.280 nan 0.000 0.513 144 T N -0.274 114.427 114.554 0.245 0.000 2.720 144 T HA -0.280 4.071 4.350 0.000 0.000 0.268 144 T C 2.125 177.045 174.700 0.367 0.000 1.037 144 T CA 1.344 63.652 62.100 0.347 0.000 1.144 144 T CB -0.611 68.485 68.868 0.381 0.000 0.864 144 T HN 0.482 nan 8.240 nan 0.000 0.444 145 A N 1.218 124.213 122.820 0.292 0.000 1.969 145 A HA -0.086 4.234 4.320 0.000 0.000 0.218 145 A C 2.224 179.752 177.584 -0.092 0.000 1.169 145 A CA 1.069 53.086 52.037 -0.033 0.000 0.635 145 A CB -0.360 18.342 19.000 -0.497 0.000 0.810 145 A HN 0.518 nan 8.150 nan 0.000 0.445 146 Q N -1.149 118.613 119.800 -0.064 0.000 2.408 146 Q HA 0.256 4.596 4.340 0.000 0.000 0.205 146 Q C 0.608 176.683 176.000 0.124 0.000 0.919 146 Q CA 0.318 56.123 55.803 0.004 0.000 0.932 146 Q CB 0.291 29.054 28.738 0.041 0.000 1.058 146 Q HN 0.609 nan 8.270 nan 0.000 0.517 147 L N 0.873 122.193 121.223 0.161 0.000 3.066 147 L HA 0.314 4.654 4.340 0.000 0.000 0.265 147 L C 0.195 177.154 176.870 0.148 0.000 1.232 147 L CA -0.360 54.582 54.840 0.171 0.000 1.031 147 L CB 0.531 42.734 42.059 0.241 0.000 1.379 147 L HN 0.085 nan 8.230 nan 0.000 0.563 148 I N 3.130 123.780 120.570 0.133 0.000 2.880 148 I HA -0.034 4.136 4.170 0.000 0.000 0.296 148 I C -1.245 174.920 176.117 0.080 0.000 1.220 148 I CA -0.550 60.821 61.300 0.119 0.000 1.435 148 I CB 0.555 38.624 38.000 0.115 0.000 1.339 148 I HN 0.026 nan 8.210 nan 0.000 0.583 149 P HA 0.128 nan 4.420 nan 0.000 0.221 149 P C -0.488 176.850 177.300 0.063 0.000 1.854 149 P CA -0.315 62.825 63.100 0.067 0.000 0.985 149 P CB -0.251 31.475 31.700 0.044 0.000 1.711 150 D N 0.557 121.014 120.400 0.094 0.000 2.390 150 D HA -0.019 4.622 4.640 0.000 0.000 0.236 150 D C 1.173 177.519 176.300 0.077 0.000 1.189 150 D CA 0.158 54.212 54.000 0.091 0.000 0.887 150 D CB 1.054 41.965 40.800 0.186 0.000 1.198 150 D HN -0.037 nan 8.370 nan 0.000 0.444 151 R N 1.402 121.913 120.500 0.019 0.000 2.287 151 R HA 0.132 4.472 4.340 0.000 0.000 0.197 151 R C 1.712 177.991 176.300 -0.034 0.000 0.900 151 R CA -0.258 55.841 56.100 -0.001 0.000 1.052 151 R CB -0.217 30.065 30.300 -0.029 0.000 1.117 151 R HN 0.393 nan 8.270 nan 0.000 0.568 152 L N 0.690 121.838 121.223 -0.125 0.000 1.971 152 L HA -0.131 4.209 4.340 0.000 0.000 0.215 152 L C 1.584 178.293 176.870 -0.269 0.000 1.072 152 L CA 1.943 56.617 54.840 -0.277 0.000 0.758 152 L CB -0.487 41.252 42.059 -0.533 0.000 0.889 152 L HN 0.006 nan 8.230 nan 0.000 0.433 153 F N -0.880 119.069 119.950 -0.002 0.000 2.202 153 F HA -0.209 4.318 4.527 0.000 0.000 0.301 153 F C 2.461 178.298 175.800 0.061 0.000 1.082 153 F CA 1.329 59.352 58.000 0.039 0.000 1.313 153 F CB -0.781 38.279 39.000 0.099 0.000 1.024 153 F HN 0.082 nan 8.300 nan 0.000 0.495 154 L N -0.459 120.878 121.223 0.190 0.000 2.046 154 L HA -0.206 4.134 4.340 0.000 0.000 0.208 154 L C 2.567 179.483 176.870 0.076 0.000 1.077 154 L CA 1.359 56.264 54.840 0.108 0.000 0.747 154 L CB -0.569 41.524 42.059 0.056 0.000 0.896 154 L HN 0.178 nan 8.230 nan 0.000 0.432 155 A N -0.800 122.051 122.820 0.053 0.000 2.015 155 A HA -0.175 4.145 4.320 0.000 0.000 0.219 155 A C 1.992 179.662 177.584 0.143 0.000 1.163 155 A CA 1.066 53.156 52.037 0.088 0.000 0.646 155 A CB -0.401 18.633 19.000 0.055 0.000 0.806 155 A HN 0.353 nan 8.150 nan 0.000 0.448 156 L N -0.382 120.883 121.223 0.069 0.000 2.109 156 L HA -0.028 4.313 4.340 0.000 0.000 0.207 156 L C 2.395 179.312 176.870 0.078 0.000 1.086 156 L CA 1.258 56.122 54.840 0.041 0.000 0.760 156 L CB -0.834 41.248 42.059 0.038 0.000 0.910 156 L HN 0.376 nan 8.230 nan 0.000 0.437 157 L N -1.286 120.010 121.223 0.123 0.000 2.046 157 L HA -0.197 4.143 4.340 0.000 0.000 0.208 157 L C 2.659 179.589 176.870 0.100 0.000 1.077 157 L CA 1.172 56.080 54.840 0.114 0.000 0.747 157 L CB -0.861 41.260 42.059 0.103 0.000 0.896 157 L HN 0.255 nan 8.230 nan 0.000 0.432 158 A N 1.568 124.465 122.820 0.129 0.000 1.865 158 A HA -0.284 4.037 4.320 0.000 0.000 0.217 158 A C 2.261 179.995 177.584 0.249 0.000 1.191 158 A CA 2.433 54.582 52.037 0.186 0.000 0.623 158 A CB -0.504 18.617 19.000 0.200 0.000 0.826 158 A HN 0.511 nan 8.150 nan 0.000 0.444 159 K N -0.019 120.504 120.400 0.205 0.000 2.097 159 K HA -0.102 4.218 4.320 0.000 0.000 0.206 159 K C 1.397 177.927 176.600 -0.116 0.000 1.049 159 K CA 1.855 58.047 56.287 -0.159 0.000 0.933 159 K CB -0.493 31.666 32.500 -0.569 0.000 0.717 159 K HN 0.371 nan 8.250 nan 0.000 0.442 160 N N 0.702 119.357 118.700 -0.075 0.000 2.244 160 N HA -0.049 4.691 4.740 0.000 0.000 0.183 160 N C 1.655 177.198 175.510 0.055 0.000 1.016 160 N CA 1.210 54.236 53.050 -0.041 0.000 0.866 160 N CB -0.110 38.386 38.487 0.014 0.000 0.980 160 N HN 0.251 nan 8.380 nan 0.000 0.430 161 L N 0.024 121.286 121.223 0.065 0.000 2.109 161 L HA -0.064 4.276 4.340 0.000 0.000 0.207 161 L C 2.187 179.091 176.870 0.055 0.000 1.086 161 L CA 0.463 55.344 54.840 0.068 0.000 0.760 161 L CB -0.329 41.767 42.059 0.063 0.000 0.910 161 L HN 0.119 nan 8.230 nan 0.000 0.437 162 L N 0.623 121.883 121.223 0.062 0.000 2.056 162 L HA -0.188 4.153 4.340 0.000 0.000 0.207 162 L C 2.524 179.393 176.870 -0.002 0.000 1.078 162 L CA 1.818 56.683 54.840 0.041 0.000 0.749 162 L CB -0.622 41.497 42.059 0.099 0.000 0.901 162 L HN 0.105 nan 8.230 nan 0.000 0.433 163 K N -1.255 119.164 120.400 0.032 0.000 2.063 163 K HA -0.171 4.149 4.320 0.000 0.000 0.208 163 K C 1.825 178.517 176.600 0.153 0.000 1.048 163 K CA 2.059 58.431 56.287 0.141 0.000 0.928 163 K CB -0.272 32.304 32.500 0.128 0.000 0.713 163 K HN 0.417 nan 8.250 nan 0.000 0.442 164 T N 1.110 115.732 114.554 0.113 0.000 2.708 164 T HA -0.034 4.317 4.350 0.000 0.000 0.266 164 T C 1.055 175.780 174.700 0.041 0.000 1.037 164 T CA 0.937 63.100 62.100 0.105 0.000 1.146 164 T CB -0.364 68.563 68.868 0.099 0.000 0.865 164 T HN 0.470 nan 8.240 nan 0.000 0.435 168 E N 0.427 120.721 120.200 0.157 0.000 4.230 168 E HA 0.281 4.632 4.350 0.000 0.000 0.216 168 E C 0.438 177.080 176.600 0.070 0.000 1.132 168 E CA 0.013 56.478 56.400 0.108 0.000 1.404 168 E CB 1.314 31.085 29.700 0.118 0.000 1.183 168 E HN 0.096 nan 8.360 nan 0.000 0.431 169 V N 2.121 122.062 119.914 0.045 0.000 2.568 169 V HA -0.270 3.851 4.120 0.000 0.000 0.253 169 V C 2.270 178.383 176.094 0.033 0.000 1.072 169 V CA 2.512 64.831 62.300 0.031 0.000 1.084 169 V CB -0.147 31.684 31.823 0.013 0.000 0.676 169 V HN 0.550 nan 8.190 nan 0.000 0.469 170 E N -0.479 119.741 120.200 0.033 0.000 2.401 170 E HA -0.202 4.148 4.350 0.000 0.000 0.199 170 E C 1.606 178.226 176.600 0.032 0.000 1.023 170 E CA 1.008 57.425 56.400 0.029 0.000 0.859 170 E CB -0.375 29.341 29.700 0.026 0.000 0.780 170 E HN 0.534 nan 8.360 nan 0.000 0.523 171 L N 0.666 121.914 121.223 0.041 0.000 2.592 171 L HA 0.109 4.450 4.340 0.000 0.000 0.227 171 L C 2.185 179.084 176.870 0.049 0.000 1.127 171 L CA 0.091 54.957 54.840 0.044 0.000 0.884 171 L CB -0.699 41.392 42.059 0.053 0.000 1.065 171 L HN 0.276 nan 8.230 nan 0.000 0.457 172 C N -0.254 119.073 119.300 0.045 0.000 2.367 172 C HA -0.247 4.213 4.460 0.000 0.000 0.276 172 C C 2.789 177.805 174.990 0.044 0.000 1.195 172 C CA 1.283 60.327 59.018 0.044 0.000 1.756 172 C CB -0.257 27.503 27.740 0.033 0.000 2.046 172 C HN 0.588 nan 8.230 nan 0.000 0.453 173 E N -0.262 119.961 120.200 0.038 0.000 2.033 173 E HA -0.274 4.076 4.350 0.000 0.000 0.199 173 E C 2.204 178.832 176.600 0.045 0.000 1.011 173 E CA 1.969 58.392 56.400 0.038 0.000 0.815 173 E CB -0.545 29.174 29.700 0.032 0.000 0.755 173 E HN 0.762 nan 8.360 nan 0.000 0.451 174 Q N -0.192 119.635 119.800 0.045 0.000 2.124 174 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 174 Q C 2.277 178.316 176.000 0.065 0.000 0.977 174 Q CA 0.875 56.709 55.803 0.051 0.000 0.850 174 Q CB 0.011 28.775 28.738 0.043 0.000 0.901 174 Q HN 0.278 nan 8.270 nan 0.000 0.429 175 I N 0.073 120.685 120.570 0.071 0.000 2.202 175 I HA -0.210 3.960 4.170 0.000 0.000 0.242 175 I C 2.001 178.171 176.117 0.088 0.000 1.091 175 I CA 1.061 62.415 61.300 0.090 0.000 1.368 175 I CB -0.657 37.401 38.000 0.097 0.000 1.058 175 I HN 0.272 nan 8.210 nan 0.000 0.410 176 L N 0.622 121.889 121.223 0.072 0.000 2.156 176 L HA -0.157 4.183 4.340 0.000 0.000 0.208 176 L C 2.094 179.008 176.870 0.073 0.000 1.095 176 L CA 1.632 56.511 54.840 0.066 0.000 0.770 176 L CB -1.075 41.014 42.059 0.050 0.000 0.914 176 L HN 0.187 nan 8.230 nan 0.000 0.439 177 D N -0.875 119.568 120.400 0.071 0.000 2.144 177 D HA -0.109 4.531 4.640 0.000 0.000 0.200 177 D C 2.104 178.459 176.300 0.091 0.000 0.978 177 D CA 1.328 55.372 54.000 0.074 0.000 0.833 177 D CB -0.131 40.706 40.800 0.062 0.000 0.961 177 D HN 0.364 nan 8.370 nan 0.000 0.470 178 G N 1.105 109.963 108.800 0.096 0.000 2.404 178 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 178 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 178 G C 1.707 176.692 174.900 0.141 0.000 1.174 178 G CA 0.387 45.556 45.100 0.114 0.000 0.780 178 G HN 0.288 nan 8.290 nan 0.000 0.537 179 L N 0.475 121.780 121.223 0.137 0.000 1.989 179 L HA -0.121 4.219 4.340 0.000 0.000 0.211 179 L C 3.012 179.991 176.870 0.182 0.000 1.071 179 L CA 2.217 57.148 54.840 0.152 0.000 0.749 179 L CB -0.590 41.532 42.059 0.106 0.000 0.890 179 L HN 0.228 nan 8.230 nan 0.000 0.431 180 T N -0.447 114.197 114.554 0.150 0.000 2.665 180 T HA -0.284 4.066 4.350 0.000 0.000 0.268 180 T C 1.789 176.616 174.700 0.212 0.000 1.035 180 T CA 2.006 64.213 62.100 0.179 0.000 1.151 180 T CB -0.241 68.702 68.868 0.126 0.000 0.862 180 T HN 0.484 nan 8.240 nan 0.000 0.438 181 Q N 0.030 119.929 119.800 0.165 0.000 2.084 181 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 181 Q C 2.757 178.869 176.000 0.186 0.000 0.978 181 Q CA 1.334 57.227 55.803 0.148 0.000 0.844 181 Q CB -0.429 28.378 28.738 0.116 0.000 0.898 181 Q HN 0.599 nan 8.270 nan 0.000 0.426 182 G N 0.413 109.349 108.800 0.228 0.000 2.408 182 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 182 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 182 G C 0.424 175.511 174.900 0.313 0.000 1.150 182 G CA -0.247 45.030 45.100 0.295 0.000 0.776 182 G HN 0.326 nan 8.290 nan 0.000 0.542 187 K N 0.333 120.393 120.400 -0.566 0.000 2.155 187 K HA 0.133 4.454 4.320 0.000 0.000 0.203 187 K C 2.329 178.746 176.600 -0.305 0.000 1.052 187 K CA 1.052 57.042 56.287 -0.495 0.000 0.948 187 K CB 0.043 32.174 32.500 -0.615 0.000 0.728 187 K HN 0.221 nan 8.250 nan 0.000 0.448 188 R N 0.900 121.257 120.500 -0.239 0.000 2.127 188 R HA 0.090 4.430 4.340 0.000 0.000 0.217 188 R C 0.403 176.637 176.300 -0.110 0.000 1.074 188 R CA 0.464 56.479 56.100 -0.141 0.000 0.991 188 R CB 0.099 30.344 30.300 -0.092 0.000 0.895 188 R HN 0.085 nan 8.270 nan 0.000 0.450 189 A N 1.550 124.299 122.820 -0.118 0.000 2.406 189 A HA 0.185 4.505 4.320 0.000 0.000 0.243 189 A C -0.436 177.095 177.584 -0.089 0.000 1.082 189 A CA -0.171 51.830 52.037 -0.059 0.000 0.786 189 A CB 0.356 19.386 19.000 0.051 0.000 1.029 189 A HN 0.303 nan 8.150 nan 0.000 0.495 190 K N 0.647 121.017 120.400 -0.050 0.000 2.120 190 K HA 0.315 4.635 4.320 0.000 0.000 0.245 190 K C -2.529 174.042 176.600 -0.049 0.000 1.024 190 K CA -1.405 54.851 56.287 -0.051 0.000 0.906 190 K CB -0.046 32.429 32.500 -0.042 0.000 1.051 190 K HN 0.382 nan 8.250 nan 0.000 0.491 191 P HA -0.021 nan 4.420 nan 0.000 0.267 191 P C -0.125 177.182 177.300 0.012 0.000 1.205 191 P CA 0.129 63.248 63.100 0.032 0.000 0.765 191 P CB 0.453 32.209 31.700 0.093 0.000 0.828 192 L N 3.498 124.707 121.223 -0.025 0.000 2.477 192 L HA 0.223 4.563 4.340 0.000 0.000 0.220 192 L C 0.765 177.762 176.870 0.211 0.000 1.106 192 L CA 0.180 54.931 54.840 -0.149 0.000 0.851 192 L CB -0.803 40.699 42.059 -0.928 0.000 0.994 192 L HN 0.307 nan 8.230 nan 0.000 0.462 193 F N 0.477 120.628 119.950 0.335 0.000 2.578 193 F HA 0.399 4.926 4.527 0.000 0.000 0.376 193 F C 1.431 177.309 175.800 0.130 0.000 1.085 193 F CA 0.737 59.002 58.000 0.441 0.000 1.260 193 F CB 0.495 39.705 39.000 0.350 0.000 1.095 193 F HN 0.205 nan 8.300 nan 0.000 0.573 194 G N 5.547 113.747 108.800 -1.001 0.000 2.234 194 G HA2 -0.243 3.718 3.960 0.000 0.000 0.235 194 G HA3 -0.243 3.718 3.960 0.000 0.000 0.235 194 G C 0.156 174.794 174.900 -0.437 0.000 0.997 194 G CA -0.081 44.488 45.100 -0.884 0.000 0.623 194 G HN 0.633 nan 8.290 nan 0.000 0.514 195 I N 1.862 122.188 120.570 -0.406 0.000 2.775 195 I HA 0.097 4.267 4.170 0.000 0.000 0.290 195 I C 0.800 176.476 176.117 -0.734 0.000 1.203 195 I CA 0.402 61.264 61.300 -0.730 0.000 1.433 195 I CB 0.325 37.450 38.000 -1.458 0.000 1.354 195 I HN 0.255 nan 8.210 nan 0.000 0.579 196 E N 5.843 125.686 120.200 -0.596 0.000 1.932 196 E HA 0.037 4.387 4.350 0.000 0.000 0.259 196 E C 0.202 176.514 176.600 -0.480 0.000 1.099 196 E CA -0.083 56.081 56.400 -0.393 0.000 0.970 196 E CB 0.245 29.791 29.700 -0.256 0.000 1.143 196 E HN 0.545 nan 8.360 nan 0.000 0.441 197 W N 1.598 122.717 121.300 -0.303 0.000 2.350 197 W HA -0.221 4.439 4.660 0.000 0.000 0.289 197 W C 2.026 177.920 176.519 -1.042 0.000 1.215 197 W CA 0.891 57.890 57.345 -0.577 0.000 1.236 197 W CB -0.274 28.852 29.460 -0.557 0.000 1.130 197 W HN 0.465 nan 8.180 nan 0.000 0.541 198 N N 1.217 119.549 118.700 -0.612 0.000 2.635 198 N HA -0.147 4.593 4.740 0.000 0.000 0.191 198 N C 0.729 175.891 175.510 -0.580 0.000 1.155 198 N CA 1.048 53.628 53.050 -0.783 0.000 0.927 198 N CB -0.655 37.789 38.487 -0.071 0.000 0.976 198 N HN 0.195 nan 8.380 nan 0.000 0.448 199 K N -0.209 119.929 120.400 -0.437 0.000 2.414 199 K HA 0.297 4.617 4.320 0.000 0.000 0.204 199 K C 0.292 176.776 176.600 -0.194 0.000 1.026 199 K CA -0.008 56.141 56.287 -0.230 0.000 1.108 199 K CB 0.613 33.015 32.500 -0.163 0.000 0.855 199 K HN 0.196 nan 8.250 nan 0.000 0.517 200 L N -1.013 120.038 121.223 -0.286 0.000 3.184 200 L HA 0.241 4.581 4.340 0.000 0.000 0.283 200 L C 0.918 177.825 176.870 0.062 0.000 1.218 200 L CA -0.339 54.442 54.840 -0.097 0.000 1.028 200 L CB 0.077 42.092 42.059 -0.072 0.000 1.400 200 L HN 0.244 nan 8.230 nan 0.000 0.591 201 W N 1.155 122.512 121.300 0.095 0.000 2.342 201 W HA -0.168 4.492 4.660 0.000 0.000 0.297 201 W C 1.789 178.363 176.519 0.092 0.000 1.213 201 W CA 0.646 58.046 57.345 0.092 0.000 1.251 201 W CB 0.156 29.664 29.460 0.080 0.000 1.136 201 W HN 0.203 nan 8.180 nan 0.000 0.526 202 E N -0.657 119.728 120.200 0.308 0.000 2.465 202 E HA 0.019 4.369 4.350 0.000 0.000 0.191 202 E C 0.110 176.826 176.600 0.194 0.000 1.053 202 E CA 0.143 56.673 56.400 0.217 0.000 0.869 202 E CB 0.197 29.997 29.700 0.167 0.000 0.977 202 E HN -0.058 nan 8.360 nan 0.000 0.483 203 T N 2.787 117.452 114.554 0.185 0.000 2.856 203 T HA 0.195 4.546 4.350 0.000 0.000 0.292 203 T C -2.462 172.353 174.700 0.192 0.000 0.980 203 T CA -1.599 60.592 62.100 0.153 0.000 1.091 203 T CB 1.197 70.127 68.868 0.103 0.000 0.936 203 T HN -0.123 nan 8.240 nan 0.000 0.503 204 P HA 0.071 nan 4.420 nan 0.000 0.267 204 P C 0.814 178.199 177.300 0.142 0.000 1.209 204 P CA -0.360 62.861 63.100 0.201 0.000 0.763 204 P CB 0.461 32.188 31.700 0.045 0.000 0.816 205 L N 5.269 126.591 121.223 0.165 0.000 1.990 205 L HA -0.235 4.106 4.340 0.000 0.000 0.213 205 L C 1.880 178.792 176.870 0.070 0.000 1.072 205 L CA 2.066 56.976 54.840 0.116 0.000 0.755 205 L CB -1.067 41.062 42.059 0.117 0.000 0.889 205 L HN 0.402 nan 8.230 nan 0.000 0.432 206 E N -0.733 119.502 120.200 0.058 0.000 2.118 206 E HA -0.267 4.084 4.350 0.000 0.000 0.195 206 E C 2.074 178.683 176.600 0.015 0.000 0.992 206 E CA 1.604 58.020 56.400 0.027 0.000 0.804 206 E CB -0.102 29.607 29.700 0.015 0.000 0.741 206 E HN 0.639 nan 8.360 nan 0.000 0.458 207 E N 0.352 120.560 120.200 0.014 0.000 2.072 207 E HA -0.176 4.174 4.350 0.000 0.000 0.191 207 E C 2.052 178.659 176.600 0.012 0.000 0.985 207 E CA 0.510 56.912 56.400 0.003 0.000 0.801 207 E CB -0.016 29.681 29.700 -0.005 0.000 0.750 207 E HN 0.077 nan 8.360 nan 0.000 0.452 208 L N 1.382 122.625 121.223 0.033 0.000 2.083 208 L HA -0.232 4.108 4.340 0.000 0.000 0.209 208 L C 1.963 178.851 176.870 0.029 0.000 1.083 208 L CA 1.806 56.671 54.840 0.041 0.000 0.752 208 L CB -0.305 41.806 42.059 0.087 0.000 0.899 208 L HN 0.085 nan 8.230 nan 0.000 0.433 209 Q N -1.432 118.382 119.800 0.022 0.000 2.119 209 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 209 Q C 1.962 177.963 176.000 0.001 0.000 0.972 209 Q CA 2.037 57.843 55.803 0.005 0.000 0.847 209 Q CB -0.283 28.453 28.738 -0.003 0.000 0.903 209 Q HN 0.531 nan 8.270 nan 0.000 0.433 210 T N 0.727 115.281 114.554 -0.000 0.000 2.777 210 T HA -0.141 4.209 4.350 0.000 0.000 0.266 210 T C 2.083 176.776 174.700 -0.011 0.000 1.040 210 T CA 1.534 63.631 62.100 -0.006 0.000 1.141 210 T CB -0.263 68.600 68.868 -0.008 0.000 0.868 210 T HN 0.440 nan 8.240 nan 0.000 0.444 211 S N 0.851 116.544 115.700 -0.012 0.000 2.481 211 S HA 0.055 4.525 4.470 0.000 0.000 0.231 211 S C 1.537 176.122 174.600 -0.025 0.000 0.996 211 S CA 0.376 58.564 58.200 -0.021 0.000 0.942 211 S CB -0.283 62.902 63.200 -0.025 0.000 0.768 211 S HN 0.171 nan 8.310 nan 0.000 0.520 212 L N 1.896 123.109 121.223 -0.017 0.000 2.628 212 L HA 0.409 4.750 4.340 0.000 0.000 0.229 212 L C 0.330 177.194 176.870 -0.011 0.000 1.137 212 L CA -0.028 54.801 54.840 -0.018 0.000 0.909 212 L CB -1.853 40.202 42.059 -0.006 0.000 1.137 212 L HN 0.391 nan 8.230 nan 0.000 0.470 213 N N 0.048 118.741 118.700 -0.011 0.000 2.758 213 N HA -0.212 4.528 4.740 0.000 0.000 0.248 213 N C -0.188 175.325 175.510 0.005 0.000 1.076 213 N CA 0.114 53.158 53.050 -0.010 0.000 0.696 213 N CB -1.014 37.460 38.487 -0.022 0.000 0.979 213 N HN 0.236 nan 8.380 nan 0.000 0.550 214 I N 1.164 121.740 120.570 0.011 0.000 2.339 214 I HA 0.251 4.421 4.170 0.000 0.000 0.290 214 I C 0.252 176.376 176.117 0.012 0.000 0.994 214 I CA -0.826 60.488 61.300 0.024 0.000 1.191 214 I CB 1.596 39.600 38.000 0.006 0.000 1.343 214 I HN -0.190 nan 8.210 nan 0.000 0.458 215 V N 7.268 127.193 119.914 0.018 0.000 2.239 215 V HA 0.299 4.419 4.120 0.000 0.000 0.267 215 V C -1.288 174.817 176.094 0.017 0.000 1.056 215 V CA -1.085 61.222 62.300 0.013 0.000 0.830 215 V CB -0.159 31.671 31.823 0.011 0.000 1.090 215 V HN 0.697 nan 8.190 nan 0.000 0.459 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.108 63.100 0.013 0.000 0.800 216 P CB 0.000 31.702 31.700 0.003 0.000 0.726