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 3b8x_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYPLASSTWD DLEYKAIQSV LDSKMFTMGE YVKQYETQFA KTFGSKYAVM DATA SEQUENCE VSSGSTANLL MIAALFFTKK PRLKKGDEII VPAVSWSTTY YPLQQYGLRV DATA SEQUENCE KFVDIDINTL NIDIESLKEA VTDSTKAILT VNLLGNPNNF DEINKIIGGR DATA SEQUENCE DIILLEDNCE SMGATFNNKC AGTFGLMGTF SSFYSNHIAT MEGGCIVTDD DATA SEQUENCE EEIYHILLCI RAHGWTRNLP KKNKVTGVKS DDQFEESFKF VLPGYNVRPL DATA SEQUENCE EMSGAIGIEQ LKKLPRFISV RRKNAEYFLD KFKDHPYLDV QQETGESSWF DATA SEQUENCE GFSFIIKKDS GVIRKQLVEN LNSAGIECRP IVTGNFLKNT DVLKYFDYTV DATA SEQUENCE HNNVDNAEYL DKNGLFVGNH QIELFDEIDY LREVLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.585 175.510 0.124 0.000 1.280 3 N CA 0.000 53.077 53.050 0.045 0.000 0.885 3 N CB 0.000 38.493 38.487 0.010 0.000 1.341 4 Y N 4.337 124.668 120.300 0.051 0.000 2.662 4 Y HA 0.622 5.172 4.550 0.001 0.000 0.358 4 Y C -2.686 173.269 175.900 0.092 0.000 1.041 4 Y CA -2.691 55.453 58.100 0.074 0.000 1.184 4 Y CB 0.590 39.146 38.460 0.160 0.000 1.114 4 Y HN 0.058 nan 8.280 nan 0.000 0.650 5 P HA 0.136 nan 4.420 nan 0.000 0.276 5 P C 1.098 178.628 177.300 0.383 0.000 1.244 5 P CA -0.275 62.991 63.100 0.277 0.000 0.801 5 P CB 1.893 33.717 31.700 0.207 0.000 1.006 6 L N -0.070 121.251 121.223 0.162 0.000 2.046 6 L HA -0.037 4.303 4.340 0.001 0.000 0.208 6 L C 1.276 178.030 176.870 -0.194 0.000 1.077 6 L CA 1.831 56.685 54.840 0.023 0.000 0.747 6 L CB -0.507 41.532 42.059 -0.034 0.000 0.896 6 L HN 0.504 nan 8.230 nan 0.000 0.432 7 A N -1.405 121.374 122.820 -0.069 0.000 2.527 7 A HA 0.643 4.964 4.320 0.001 0.000 0.293 7 A C -0.558 177.068 177.584 0.069 0.000 1.117 7 A CA -0.036 51.858 52.037 -0.239 0.000 0.723 7 A CB 1.873 20.744 19.000 -0.215 0.000 1.313 7 A HN 0.164 nan 8.150 nan 0.000 0.411 8 S N -0.555 115.107 115.700 -0.064 0.000 2.720 8 S HA 0.743 5.214 4.470 0.001 0.000 0.287 8 S C -0.164 174.314 174.600 -0.203 0.000 1.168 8 S CA -0.086 58.131 58.200 0.027 0.000 0.832 8 S CB 1.061 64.325 63.200 0.106 0.000 1.166 8 S HN 1.676 nan 8.310 nan 0.000 0.493 9 S N 0.339 115.980 115.700 -0.097 0.000 2.549 9 S HA 0.377 4.848 4.470 0.001 0.000 0.279 9 S C 1.078 175.567 174.600 -0.184 0.000 1.321 9 S CA 0.230 58.326 58.200 -0.173 0.000 1.054 9 S CB 0.087 63.273 63.200 -0.022 0.000 0.899 9 S HN 1.073 nan 8.310 nan 0.000 0.497 10 T N 1.893 116.321 114.554 -0.209 0.000 3.092 10 T HA 0.280 4.631 4.350 0.001 0.000 0.258 10 T C -0.166 174.768 174.700 0.390 0.000 1.031 10 T CA -0.542 61.522 62.100 -0.059 0.000 0.925 10 T CB -0.144 68.647 68.868 -0.128 0.000 1.036 10 T HN 0.485 nan 8.240 nan 0.000 0.544 11 W N 3.640 124.969 121.300 0.048 0.000 2.449 11 W HA 0.628 5.289 4.660 0.001 0.000 0.331 11 W C -0.051 176.561 176.519 0.155 0.000 1.119 11 W CA -1.647 55.752 57.345 0.089 0.000 1.240 11 W CB 1.051 30.522 29.460 0.019 0.000 1.251 11 W HN 0.268 nan 8.180 nan 0.000 0.576 12 D N -0.694 119.919 120.400 0.356 0.000 2.758 12 D HA 0.161 4.801 4.640 0.001 0.000 0.262 12 D C 0.518 177.000 176.300 0.303 0.000 1.113 12 D CA -0.433 53.737 54.000 0.283 0.000 1.114 12 D CB 0.308 41.215 40.800 0.178 0.000 1.363 12 D HN 0.112 nan 8.370 nan 0.000 0.617 13 D N -0.906 119.616 120.400 0.204 0.000 2.228 13 D HA -0.081 4.559 4.640 0.001 0.000 0.203 13 D C 1.891 178.271 176.300 0.134 0.000 0.988 13 D CA 0.807 54.916 54.000 0.181 0.000 0.864 13 D CB -0.049 40.802 40.800 0.085 0.000 0.928 13 D HN 0.335 nan 8.370 nan 0.000 0.469 14 L N 0.145 121.402 121.223 0.058 0.000 2.093 14 L HA -0.136 4.205 4.340 0.001 0.000 0.208 14 L C 2.196 178.982 176.870 -0.140 0.000 1.085 14 L CA 0.902 55.725 54.840 -0.028 0.000 0.755 14 L CB -0.219 41.816 42.059 -0.040 0.000 0.904 14 L HN -0.099 nan 8.230 nan 0.000 0.435 15 E N -0.577 119.477 120.200 -0.243 0.000 2.106 15 E HA -0.183 4.168 4.350 0.001 0.000 0.192 15 E C 1.967 178.206 176.600 -0.602 0.000 0.984 15 E CA 1.240 57.249 56.400 -0.652 0.000 0.806 15 E CB -0.241 28.657 29.700 -1.337 0.000 0.750 15 E HN 0.421 nan 8.360 nan 0.000 0.458 16 Y N 0.795 120.961 120.300 -0.222 0.000 2.242 16 Y HA -0.100 4.450 4.550 0.001 0.000 0.291 16 Y C 1.919 177.758 175.900 -0.102 0.000 1.137 16 Y CA 1.088 59.121 58.100 -0.113 0.000 1.181 16 Y CB 0.087 38.547 38.460 0.001 0.000 0.989 16 Y HN -0.059 nan 8.280 nan 0.000 0.527 17 K N -0.314 120.106 120.400 0.034 0.000 2.155 17 K HA -0.080 4.240 4.320 0.001 0.000 0.203 17 K C 2.338 178.885 176.600 -0.088 0.000 1.052 17 K CA 0.890 57.171 56.287 -0.010 0.000 0.948 17 K CB -0.247 32.249 32.500 -0.006 0.000 0.728 17 K HN 0.249 nan 8.250 nan 0.000 0.448 18 A N 1.689 124.401 122.820 -0.180 0.000 1.873 18 A HA -0.132 4.189 4.320 0.001 0.000 0.215 18 A C 2.125 179.541 177.584 -0.280 0.000 1.186 18 A CA 1.203 53.069 52.037 -0.285 0.000 0.616 18 A CB -0.567 18.214 19.000 -0.366 0.000 0.823 18 A HN 0.151 nan 8.150 nan 0.000 0.442 19 I N -0.744 119.678 120.570 -0.247 0.000 2.264 19 I HA -0.285 3.885 4.170 0.001 0.000 0.248 19 I C 2.730 178.820 176.117 -0.046 0.000 1.111 19 I CA 1.694 62.902 61.300 -0.154 0.000 1.382 19 I CB -0.180 37.739 38.000 -0.135 0.000 1.060 19 I HN 0.354 nan 8.210 nan 0.000 0.418 20 Q N 0.633 120.418 119.800 -0.025 0.000 2.119 20 Q HA -0.135 4.205 4.340 0.001 0.000 0.201 20 Q C 2.275 178.281 176.000 0.009 0.000 0.972 20 Q CA 1.832 57.648 55.803 0.021 0.000 0.847 20 Q CB -0.193 28.566 28.738 0.034 0.000 0.903 20 Q HN 0.363 nan 8.270 nan 0.000 0.433 21 S N -0.875 114.804 115.700 -0.035 0.000 2.370 21 S HA -0.133 4.338 4.470 0.001 0.000 0.226 21 S C 1.887 176.502 174.600 0.024 0.000 1.033 21 S CA 1.307 59.505 58.200 -0.004 0.000 1.011 21 S CB -0.383 62.794 63.200 -0.038 0.000 0.852 21 S HN 0.271 nan 8.310 nan 0.000 0.457 22 V N 1.992 121.887 119.914 -0.031 0.000 2.295 22 V HA -0.154 3.966 4.120 0.001 0.000 0.246 22 V C 2.198 178.258 176.094 -0.058 0.000 1.049 22 V CA 1.501 63.797 62.300 -0.006 0.000 1.024 22 V CB -0.732 31.090 31.823 -0.001 0.000 0.648 22 V HN 0.396 nan 8.190 nan 0.000 0.447 23 L N -0.081 121.202 121.223 0.100 0.000 2.042 23 L HA -0.213 4.127 4.340 0.001 0.000 0.210 23 L C 2.391 179.317 176.870 0.094 0.000 1.076 23 L CA 1.712 56.688 54.840 0.227 0.000 0.749 23 L CB -0.719 41.470 42.059 0.217 0.000 0.893 23 L HN 0.351 nan 8.230 nan 0.000 0.432 24 D N -0.658 119.770 120.400 0.048 0.000 2.117 24 D HA -0.174 4.467 4.640 0.001 0.000 0.197 24 D C 2.374 178.667 176.300 -0.011 0.000 0.987 24 D CA 1.660 55.678 54.000 0.030 0.000 0.829 24 D CB -0.234 40.586 40.800 0.032 0.000 0.961 24 D HN 0.332 nan 8.370 nan 0.000 0.460 25 S N 0.010 115.681 115.700 -0.049 0.000 2.447 25 S HA -0.146 4.324 4.470 0.001 0.000 0.233 25 S C 1.103 175.594 174.600 -0.181 0.000 1.006 25 S CA 0.937 59.083 58.200 -0.090 0.000 0.957 25 S CB -0.186 62.969 63.200 -0.075 0.000 0.773 25 S HN 0.187 nan 8.310 nan 0.000 0.507 26 K N -0.498 119.720 120.400 -0.304 0.000 3.193 26 K HA -0.108 4.213 4.320 0.001 0.000 0.294 26 K C -0.659 175.555 176.600 -0.643 0.000 1.185 26 K CA 1.281 57.327 56.287 -0.402 0.000 0.866 26 K CB -1.311 31.172 32.500 -0.029 0.000 1.227 26 K HN 0.437 nan 8.250 nan 0.000 0.467 27 M N 0.598 119.789 119.600 -0.681 0.000 2.055 27 M HA 0.229 4.709 4.480 0.001 0.000 0.346 27 M C 0.095 176.087 176.300 -0.514 0.000 1.074 27 M CA 0.231 55.275 55.300 -0.427 0.000 1.009 27 M CB 0.054 32.541 32.600 -0.188 0.000 1.423 27 M HN -0.016 nan 8.290 nan 0.000 0.410 28 F N -0.365 119.632 119.950 0.078 0.000 2.622 28 F HA 0.106 4.633 4.527 0.001 0.000 0.288 28 F C 1.451 177.300 175.800 0.082 0.000 1.120 28 F CA 0.118 58.165 58.000 0.078 0.000 1.423 28 F CB 0.134 39.172 39.000 0.065 0.000 1.127 28 F HN 0.295 nan 8.300 nan 0.000 0.588 29 T N 3.115 117.803 114.554 0.223 0.000 2.919 29 T HA 0.038 4.389 4.350 0.001 0.000 0.302 29 T C 0.269 175.055 174.700 0.144 0.000 1.031 29 T CA -0.482 61.727 62.100 0.182 0.000 1.127 29 T CB 0.586 69.559 68.868 0.175 0.000 0.952 29 T HN 0.094 nan 8.240 nan 0.000 0.540 30 M N 3.060 122.744 119.600 0.140 0.000 2.273 30 M HA 0.078 4.559 4.480 0.001 0.000 0.424 30 M C 0.641 177.009 176.300 0.114 0.000 1.461 30 M CA 0.976 56.351 55.300 0.125 0.000 0.819 30 M CB -0.664 32.009 32.600 0.121 0.000 2.023 30 M HN 0.922 nan 8.290 nan 0.000 0.510 31 G N 3.595 112.452 108.800 0.095 0.000 3.008 31 G HA2 0.154 4.114 3.960 0.001 0.000 0.148 31 G HA3 0.154 4.114 3.960 0.001 0.000 0.148 31 G C -0.008 174.908 174.900 0.028 0.000 1.184 31 G CA -0.318 44.815 45.100 0.055 0.000 1.087 31 G HN 0.562 nan 8.290 nan 0.000 0.602 32 E N 0.003 120.169 120.200 -0.056 0.000 2.058 32 E HA -0.103 4.247 4.350 0.001 0.000 0.194 32 E C 2.055 178.584 176.600 -0.118 0.000 0.997 32 E CA 1.525 57.845 56.400 -0.133 0.000 0.801 32 E CB -0.409 29.136 29.700 -0.259 0.000 0.746 32 E HN 0.573 nan 8.360 nan 0.000 0.450 33 Y N 0.514 120.834 120.300 0.032 0.000 2.181 33 Y HA -0.175 4.376 4.550 0.001 0.000 0.288 33 Y C 2.571 178.527 175.900 0.093 0.000 1.146 33 Y CA 0.730 58.856 58.100 0.045 0.000 1.164 33 Y CB -0.291 38.174 38.460 0.009 0.000 0.982 33 Y HN -0.141 nan 8.280 nan 0.000 0.515 34 V N 0.278 120.329 119.914 0.230 0.000 2.343 34 V HA -0.325 3.795 4.120 0.001 0.000 0.247 34 V C 2.017 178.246 176.094 0.225 0.000 1.051 34 V CA 1.990 64.420 62.300 0.217 0.000 1.036 34 V CB -0.539 31.380 31.823 0.159 0.000 0.654 34 V HN 0.369 nan 8.190 nan 0.000 0.451 35 K N -0.384 120.109 120.400 0.154 0.000 2.057 35 K HA -0.224 4.096 4.320 0.001 0.000 0.206 35 K C 2.308 178.991 176.600 0.139 0.000 1.050 35 K CA 1.401 57.769 56.287 0.136 0.000 0.935 35 K CB -0.236 32.317 32.500 0.089 0.000 0.715 35 K HN 0.284 nan 8.250 nan 0.000 0.439 36 Q N 0.322 120.205 119.800 0.138 0.000 2.084 36 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 36 Q C 1.820 177.929 176.000 0.182 0.000 0.978 36 Q CA 1.568 57.452 55.803 0.134 0.000 0.844 36 Q CB -0.483 28.336 28.738 0.134 0.000 0.898 36 Q HN 0.409 nan 8.270 nan 0.000 0.426 37 Y N 1.094 121.466 120.300 0.120 0.000 2.165 37 Y HA -0.197 4.354 4.550 0.001 0.000 0.286 37 Y C 1.722 177.713 175.900 0.152 0.000 1.155 37 Y CA 2.283 60.464 58.100 0.134 0.000 1.164 37 Y CB -0.111 38.424 38.460 0.125 0.000 0.978 37 Y HN 0.268 nan 8.280 nan 0.000 0.513 38 E N -0.999 119.253 120.200 0.088 0.000 2.110 38 E HA -0.169 4.182 4.350 0.001 0.000 0.193 38 E C 2.081 178.686 176.600 0.010 0.000 0.988 38 E CA 1.801 58.197 56.400 -0.007 0.000 0.804 38 E CB -0.192 29.569 29.700 0.101 0.000 0.745 38 E HN 0.442 nan 8.360 nan 0.000 0.458 39 T N 0.743 115.321 114.554 0.039 0.000 2.737 39 T HA -0.182 4.169 4.350 0.001 0.000 0.265 39 T C 1.845 176.536 174.700 -0.016 0.000 1.038 39 T CA 1.233 63.344 62.100 0.019 0.000 1.144 39 T CB -0.162 68.725 68.868 0.032 0.000 0.866 39 T HN 0.003 nan 8.240 nan 0.000 0.434 40 Q N 0.417 120.204 119.800 -0.022 0.000 2.084 40 Q HA 0.015 4.355 4.340 0.001 0.000 0.202 40 Q C 1.861 177.796 176.000 -0.109 0.000 0.978 40 Q CA 1.369 57.134 55.803 -0.063 0.000 0.844 40 Q CB -0.850 27.869 28.738 -0.033 0.000 0.898 40 Q HN 0.584 nan 8.270 nan 0.000 0.426 41 F N 0.136 119.903 119.950 -0.304 0.000 2.069 41 F HA -0.224 4.304 4.527 0.001 0.000 0.298 41 F C 2.005 177.750 175.800 -0.091 0.000 1.113 41 F CA 1.722 59.564 58.000 -0.263 0.000 1.214 41 F CB -0.404 38.303 39.000 -0.489 0.000 0.978 41 F HN 0.159 nan 8.300 nan 0.000 0.474 42 A N -0.065 122.851 122.820 0.159 0.000 1.902 42 A HA -0.265 4.056 4.320 0.001 0.000 0.217 42 A C 2.229 179.782 177.584 -0.052 0.000 1.181 42 A CA 1.997 54.078 52.037 0.072 0.000 0.623 42 A CB -0.875 18.120 19.000 -0.007 0.000 0.818 42 A HN 0.476 nan 8.150 nan 0.000 0.443 43 K N -0.921 119.419 120.400 -0.100 0.000 2.026 43 K HA -0.137 4.184 4.320 0.001 0.000 0.208 43 K C 2.030 178.491 176.600 -0.232 0.000 1.048 43 K CA 1.882 58.082 56.287 -0.145 0.000 0.929 43 K CB -0.414 32.010 32.500 -0.126 0.000 0.713 43 K HN 0.423 nan 8.250 nan 0.000 0.439 44 T N 0.557 114.896 114.554 -0.357 0.000 2.652 44 T HA -0.145 4.206 4.350 0.001 0.000 0.267 44 T C 1.332 175.568 174.700 -0.773 0.000 1.039 44 T CA 1.819 63.534 62.100 -0.641 0.000 1.153 44 T CB -0.295 68.001 68.868 -0.952 0.000 0.863 44 T HN 0.230 nan 8.240 nan 0.000 0.428 45 F N 0.617 120.379 119.950 -0.313 0.000 2.765 45 F HA 0.397 4.924 4.527 0.001 0.000 0.302 45 F C 1.772 177.481 175.800 -0.152 0.000 1.111 45 F CA -0.011 57.848 58.000 -0.234 0.000 1.359 45 F CB -0.206 38.621 39.000 -0.290 0.000 1.097 45 F HN 0.304 nan 8.300 nan 0.000 0.577 46 G N 1.201 109.965 108.800 -0.060 0.000 2.204 46 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 46 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 46 G C 0.095 174.954 174.900 -0.068 0.000 1.062 46 G CA 0.256 45.310 45.100 -0.077 0.000 0.798 46 G HN 0.556 nan 8.290 nan 0.000 0.496 47 S N -1.465 114.208 115.700 -0.045 0.000 2.648 47 S HA 0.722 5.193 4.470 0.001 0.000 0.305 47 S C 1.305 175.803 174.600 -0.170 0.000 1.094 47 S CA 0.244 58.402 58.200 -0.070 0.000 0.983 47 S CB 2.019 65.230 63.200 0.018 0.000 1.101 47 S HN 0.394 nan 8.310 nan 0.000 0.514 48 K N 0.427 120.651 120.400 -0.293 0.000 2.062 48 K HA 0.112 4.432 4.320 0.001 0.000 0.205 48 K C -0.565 175.609 176.600 -0.709 0.000 1.051 48 K CA 0.956 56.879 56.287 -0.606 0.000 0.941 48 K CB -0.028 31.913 32.500 -0.931 0.000 0.719 48 K HN 0.712 nan 8.250 nan 0.000 0.440 49 Y N -1.020 119.137 120.300 -0.238 0.000 2.570 49 Y HA 0.619 5.170 4.550 0.001 0.000 0.345 49 Y C -0.593 175.200 175.900 -0.178 0.000 1.014 49 Y CA -1.485 56.367 58.100 -0.413 0.000 1.063 49 Y CB 2.322 40.292 38.460 -0.816 0.000 1.272 49 Y HN -0.096 nan 8.280 nan 0.000 0.477 50 A N 1.032 123.888 122.820 0.060 0.000 2.486 50 A HA 0.820 5.140 4.320 0.001 0.000 0.300 50 A C -2.008 175.659 177.584 0.138 0.000 1.048 50 A CA -0.694 51.381 52.037 0.062 0.000 0.696 50 A CB 1.455 20.441 19.000 -0.022 0.000 1.278 50 A HN 0.456 nan 8.150 nan 0.000 0.405 51 V N 3.089 123.052 119.914 0.082 0.000 2.443 51 V HA 0.435 4.556 4.120 0.001 0.000 0.293 51 V C -0.034 176.066 176.094 0.009 0.000 1.021 51 V CA -0.290 62.077 62.300 0.111 0.000 0.848 51 V CB 1.585 33.495 31.823 0.145 0.000 0.998 51 V HN 0.992 nan 8.190 nan 0.000 0.424 52 M N 6.277 125.903 119.600 0.044 0.000 2.235 52 M HA 0.677 5.157 4.480 0.001 0.000 0.351 52 M C -0.567 175.762 176.300 0.048 0.000 1.178 52 M CA -0.096 55.236 55.300 0.053 0.000 1.143 52 M CB 1.256 33.959 32.600 0.172 0.000 1.530 52 M HN 0.672 nan 8.290 nan 0.000 0.461 53 V N 1.181 121.115 119.914 0.034 0.000 3.156 53 V HA 0.572 4.693 4.120 0.001 0.000 0.311 53 V C 0.634 176.745 176.094 0.029 0.000 1.208 53 V CA -0.066 62.248 62.300 0.024 0.000 1.063 53 V CB 1.051 32.880 31.823 0.009 0.000 1.098 53 V HN 0.950 nan 8.190 nan 0.000 0.452 54 S N 0.094 115.804 115.700 0.017 0.000 2.419 54 S HA 0.067 4.538 4.470 0.001 0.000 0.233 54 S C 0.801 175.430 174.600 0.047 0.000 1.016 54 S CA 0.870 59.087 58.200 0.028 0.000 0.974 54 S CB -0.729 62.478 63.200 0.012 0.000 0.786 54 S HN 2.202 nan 8.310 nan 0.000 0.492 55 S N -2.193 113.530 115.700 0.039 0.000 2.615 55 S HA 0.636 5.107 4.470 0.001 0.000 0.268 55 S C 0.748 175.371 174.600 0.039 0.000 1.146 55 S CA -0.470 57.763 58.200 0.054 0.000 0.818 55 S CB 0.712 63.935 63.200 0.039 0.000 1.111 55 S HN 0.299 nan 8.310 nan 0.000 0.465 56 G N 0.887 109.711 108.800 0.039 0.000 2.443 56 G HA2 -0.006 3.955 3.960 0.001 0.000 0.219 56 G HA3 -0.006 3.955 3.960 0.001 0.000 0.219 56 G C 1.145 176.041 174.900 -0.007 0.000 1.131 56 G CA 1.027 46.138 45.100 0.019 0.000 0.775 56 G HN 0.724 nan 8.290 nan 0.000 0.547 57 S N 0.509 116.208 115.700 -0.001 0.000 2.371 57 S HA -0.118 4.353 4.470 0.001 0.000 0.224 57 S C 2.682 177.277 174.600 -0.009 0.000 1.029 57 S CA 1.779 59.992 58.200 0.022 0.000 0.978 57 S CB -0.389 62.853 63.200 0.070 0.000 0.833 57 S HN 0.675 nan 8.310 nan 0.000 0.466 58 T N 0.504 115.041 114.554 -0.029 0.000 3.055 58 T HA 0.240 4.591 4.350 0.001 0.000 0.265 58 T C 1.796 176.461 174.700 -0.058 0.000 1.111 58 T CA 0.782 62.835 62.100 -0.079 0.000 1.118 58 T CB -0.277 68.534 68.868 -0.094 0.000 0.909 58 T HN 0.305 nan 8.240 nan 0.000 0.501 59 A N 2.699 125.506 122.820 -0.022 0.000 1.873 59 A HA -0.076 4.245 4.320 0.001 0.000 0.215 59 A C 2.404 179.977 177.584 -0.018 0.000 1.186 59 A CA 1.387 53.421 52.037 -0.006 0.000 0.616 59 A CB -0.735 18.276 19.000 0.019 0.000 0.823 59 A HN 0.449 nan 8.150 nan 0.000 0.442 60 N N -0.209 118.474 118.700 -0.028 0.000 2.166 60 N HA -0.127 4.614 4.740 0.001 0.000 0.186 60 N C 1.578 177.064 175.510 -0.039 0.000 1.019 60 N CA 1.368 54.395 53.050 -0.039 0.000 0.856 60 N CB -0.550 37.910 38.487 -0.045 0.000 0.993 60 N HN 0.409 nan 8.380 nan 0.000 0.426 61 L N 1.069 122.264 121.223 -0.047 0.000 2.042 61 L HA -0.047 4.293 4.340 0.001 0.000 0.210 61 L C 1.908 178.737 176.870 -0.068 0.000 1.076 61 L CA 1.428 56.232 54.840 -0.060 0.000 0.749 61 L CB -0.457 41.504 42.059 -0.164 0.000 0.893 61 L HN 0.132 nan 8.230 nan 0.000 0.432 62 L N -1.417 119.776 121.223 -0.050 0.000 2.179 62 L HA -0.141 4.200 4.340 0.001 0.000 0.208 62 L C 2.540 179.407 176.870 -0.006 0.000 1.096 62 L CA 1.298 56.144 54.840 0.009 0.000 0.779 62 L CB -0.546 41.537 42.059 0.039 0.000 0.922 62 L HN 0.436 nan 8.230 nan 0.000 0.443 63 M N 0.174 119.763 119.600 -0.018 0.000 2.108 63 M HA -0.227 4.254 4.480 0.001 0.000 0.261 63 M C 2.136 178.409 176.300 -0.045 0.000 1.066 63 M CA 1.848 57.140 55.300 -0.014 0.000 1.107 63 M CB 0.105 32.697 32.600 -0.013 0.000 1.356 63 M HN 0.085 nan 8.290 nan 0.000 0.406 64 I N 0.866 121.376 120.570 -0.100 0.000 2.233 64 I HA -0.124 4.047 4.170 0.001 0.000 0.243 64 I C 2.817 178.734 176.117 -0.334 0.000 1.093 64 I CA 1.427 62.633 61.300 -0.156 0.000 1.380 64 I CB -2.078 35.827 38.000 -0.159 0.000 1.067 64 I HN 0.366 nan 8.210 nan 0.000 0.413 65 A N 1.185 123.659 122.820 -0.576 0.000 1.940 65 A HA -0.187 4.134 4.320 0.001 0.000 0.219 65 A C 2.577 180.087 177.584 -0.123 0.000 1.176 65 A CA 2.207 53.839 52.037 -0.675 0.000 0.631 65 A CB -0.858 18.038 19.000 -0.174 0.000 0.814 65 A HN 0.421 nan 8.150 nan 0.000 0.446 66 A N -0.160 122.680 122.820 0.032 0.000 1.948 66 A HA -0.116 4.205 4.320 0.001 0.000 0.220 66 A C 2.059 179.686 177.584 0.071 0.000 1.177 66 A CA 1.620 53.738 52.037 0.136 0.000 0.636 66 A CB -0.673 18.385 19.000 0.096 0.000 0.815 66 A HN 0.522 nan 8.150 nan 0.000 0.449 67 L N -2.098 119.133 121.223 0.014 0.000 2.362 67 L HA -0.097 4.244 4.340 0.001 0.000 0.219 67 L C 1.797 178.540 176.870 -0.212 0.000 1.134 67 L CA 0.595 55.397 54.840 -0.064 0.000 0.807 67 L CB -0.386 41.624 42.059 -0.081 0.000 0.927 67 L HN 0.341 nan 8.230 nan 0.000 0.447 68 F N -1.648 118.035 119.950 -0.446 0.000 2.743 68 F HA 0.075 4.602 4.527 0.001 0.000 0.297 68 F C 1.496 176.908 175.800 -0.646 0.000 1.131 68 F CA 0.491 58.128 58.000 -0.606 0.000 1.426 68 F CB -0.154 38.319 39.000 -0.878 0.000 1.116 68 F HN -0.056 nan 8.300 nan 0.000 0.583 69 F N -0.559 119.489 119.950 0.162 0.000 2.678 69 F HA 0.139 4.666 4.527 0.001 0.000 0.305 69 F C 1.184 177.021 175.800 0.062 0.000 1.090 69 F CA -0.533 57.532 58.000 0.108 0.000 1.272 69 F CB -0.556 38.507 39.000 0.105 0.000 1.060 69 F HN -0.297 nan 8.300 nan 0.000 0.576 70 T N -1.773 112.863 114.554 0.136 0.000 2.900 70 T HA 0.056 4.407 4.350 0.001 0.000 0.307 70 T C 1.371 176.120 174.700 0.081 0.000 1.065 70 T CA -0.703 61.449 62.100 0.087 0.000 1.105 70 T CB 1.168 70.053 68.868 0.028 0.000 0.979 70 T HN -0.058 nan 8.240 nan 0.000 0.544 71 K N 0.901 121.343 120.400 0.071 0.000 2.074 71 K HA -0.093 4.227 4.320 0.001 0.000 0.209 71 K C 0.968 177.594 176.600 0.044 0.000 1.048 71 K CA 1.497 57.822 56.287 0.063 0.000 0.926 71 K CB -0.248 32.283 32.500 0.051 0.000 0.713 71 K HN 0.712 nan 8.250 nan 0.000 0.444 72 K N 1.726 122.140 120.400 0.023 0.000 2.292 72 K HA 0.194 4.515 4.320 0.001 0.000 0.270 72 K C -2.659 173.927 176.600 -0.023 0.000 1.062 72 K CA -2.180 54.109 56.287 0.002 0.000 0.916 72 K CB 1.190 33.688 32.500 -0.003 0.000 1.166 72 K HN -0.230 nan 8.250 nan 0.000 0.458 73 P HA -0.020 nan 4.420 nan 0.000 0.262 73 P C -0.301 176.905 177.300 -0.156 0.000 1.182 73 P CA 0.160 63.191 63.100 -0.116 0.000 0.761 73 P CB 0.633 32.241 31.700 -0.154 0.000 0.795 74 R N 2.201 122.589 120.500 -0.186 0.000 2.200 74 R HA 0.192 4.533 4.340 0.001 0.000 0.208 74 R C 0.560 176.702 176.300 -0.263 0.000 1.033 74 R CA 0.525 56.521 56.100 -0.175 0.000 1.000 74 R CB -0.054 30.176 30.300 -0.117 0.000 0.906 74 R HN 0.433 nan 8.270 nan 0.000 0.462 75 L N 0.845 121.777 121.223 -0.486 0.000 2.376 75 L HA 0.441 4.782 4.340 0.001 0.000 0.258 75 L C -0.956 175.348 176.870 -0.944 0.000 1.013 75 L CA -1.063 53.397 54.840 -0.633 0.000 0.822 75 L CB 2.501 44.133 42.059 -0.711 0.000 1.388 75 L HN -0.036 nan 8.230 nan 0.000 0.413 76 K N 0.231 120.280 120.400 -0.585 0.000 2.509 76 K HA 0.510 4.831 4.320 0.001 0.000 0.266 76 K C -1.318 175.293 176.600 0.018 0.000 0.987 76 K CA -1.144 54.948 56.287 -0.325 0.000 0.868 76 K CB 1.964 34.377 32.500 -0.145 0.000 1.421 76 K HN 0.260 nan 8.250 nan 0.000 0.444 77 K N 0.191 120.728 120.400 0.229 0.000 2.550 77 K HA 0.018 4.339 4.320 0.001 0.000 0.280 77 K C 0.817 177.487 176.600 0.117 0.000 0.987 77 K CA 1.930 58.350 56.287 0.220 0.000 1.048 77 K CB 0.054 32.654 32.500 0.167 0.000 0.879 77 K HN 0.931 nan 8.250 nan 0.000 0.491 78 G N 2.394 111.264 108.800 0.117 0.000 2.205 78 G HA2 -0.229 3.731 3.960 0.001 0.000 0.261 78 G HA3 -0.229 3.731 3.960 0.001 0.000 0.261 78 G C -0.206 174.731 174.900 0.061 0.000 0.980 78 G CA 0.077 45.225 45.100 0.081 0.000 0.632 78 G HN 0.663 nan 8.290 nan 0.000 0.533 79 D N 1.017 121.448 120.400 0.051 0.000 2.414 79 D HA 0.388 5.028 4.640 0.001 0.000 0.242 79 D C 0.710 177.034 176.300 0.039 0.000 1.129 79 D CA 0.095 54.106 54.000 0.019 0.000 0.885 79 D CB 0.915 41.698 40.800 -0.028 0.000 1.198 79 D HN 0.584 nan 8.370 nan 0.000 0.437 80 E N 2.034 122.250 120.200 0.026 0.000 2.316 80 E HA 0.303 4.654 4.350 0.001 0.000 0.275 80 E C -0.916 175.695 176.600 0.018 0.000 1.029 80 E CA -0.421 55.999 56.400 0.032 0.000 0.871 80 E CB 0.698 30.412 29.700 0.024 0.000 1.022 80 E HN 0.409 nan 8.360 nan 0.000 0.418 81 I N 5.452 126.035 120.570 0.021 0.000 2.498 81 I HA 0.376 4.547 4.170 0.001 0.000 0.290 81 I C -1.129 174.971 176.117 -0.028 0.000 1.032 81 I CA -0.828 60.472 61.300 0.001 0.000 1.073 81 I CB 1.161 39.169 38.000 0.014 0.000 1.251 81 I HN 0.610 nan 8.210 nan 0.000 0.426 82 I N 7.950 128.499 120.570 -0.035 0.000 2.385 82 I HA 0.477 4.648 4.170 0.001 0.000 0.294 82 I C -0.542 175.540 176.117 -0.058 0.000 0.988 82 I CA -0.572 60.700 61.300 -0.048 0.000 1.265 82 I CB 1.653 39.630 38.000 -0.038 0.000 1.388 82 I HN 0.419 nan 8.210 nan 0.000 0.480 83 V N 4.387 124.257 119.914 -0.074 0.000 3.114 83 V HA 0.689 4.809 4.120 0.001 0.000 0.308 83 V C -2.854 173.277 176.094 0.061 0.000 1.168 83 V CA -2.208 60.072 62.300 -0.034 0.000 1.015 83 V CB 1.765 33.570 31.823 -0.031 0.000 1.050 83 V HN 0.441 nan 8.190 nan 0.000 0.433 84 P HA 0.362 nan 4.420 nan 0.000 0.276 84 P C 0.353 177.837 177.300 0.306 0.000 1.244 84 P CA 0.005 63.190 63.100 0.141 0.000 0.801 84 P CB 1.687 33.421 31.700 0.056 0.000 1.006 85 A N 1.779 124.761 122.820 0.271 0.000 2.167 85 A HA 0.146 4.466 4.320 0.001 0.000 0.214 85 A C 0.698 178.426 177.584 0.240 0.000 1.151 85 A CA 0.845 53.050 52.037 0.281 0.000 0.735 85 A CB -0.330 18.762 19.000 0.152 0.000 0.802 85 A HN 0.394 nan 8.150 nan 0.000 0.467 86 V N 0.637 120.682 119.914 0.219 0.000 2.483 86 V HA 0.637 4.757 4.120 0.001 0.000 0.297 86 V C 0.007 176.188 176.094 0.145 0.000 1.027 86 V CA 0.338 62.746 62.300 0.181 0.000 0.855 86 V CB 1.082 32.966 31.823 0.101 0.000 0.995 86 V HN 0.670 nan 8.190 nan 0.000 0.424 87 S N 3.671 119.463 115.700 0.152 0.000 2.979 87 S HA 0.429 4.899 4.470 0.001 0.000 0.302 87 S C -1.528 173.106 174.600 0.057 0.000 1.250 87 S CA -0.775 57.422 58.200 -0.006 0.000 1.148 87 S CB 0.967 64.029 63.200 -0.229 0.000 1.409 87 S HN 0.732 nan 8.310 nan 0.000 0.517 88 W N 1.560 122.695 121.300 -0.276 0.000 2.509 88 W HA 0.436 5.097 4.660 0.001 0.000 0.351 88 W C 1.516 177.852 176.519 -0.305 0.000 1.107 88 W CA 0.005 57.224 57.345 -0.209 0.000 1.264 88 W CB 2.245 31.575 29.460 -0.217 0.000 1.312 88 W HN 1.075 nan 8.180 nan 0.000 0.608 89 S N 0.280 115.404 115.700 -0.960 0.000 2.359 89 S HA -0.273 4.197 4.470 0.001 0.000 0.224 89 S C 1.548 175.593 174.600 -0.925 0.000 1.035 89 S CA 2.252 59.937 58.200 -0.858 0.000 1.018 89 S CB -1.227 61.462 63.200 -0.850 0.000 0.876 89 S HN 0.609 nan 8.310 nan 0.000 0.448 90 T N -1.802 112.464 114.554 -0.480 0.000 3.215 90 T HA 0.121 4.472 4.350 0.001 0.000 0.254 90 T C 1.350 175.953 174.700 -0.162 0.000 1.149 90 T CA 0.964 62.967 62.100 -0.162 0.000 1.042 90 T CB -0.727 68.222 68.868 0.135 0.000 0.966 90 T HN 0.406 nan 8.240 nan 0.000 0.534 91 T N 0.893 115.229 114.554 -0.363 0.000 2.937 91 T HA 0.086 4.436 4.350 0.001 0.000 0.260 91 T C 0.989 175.419 174.700 -0.451 0.000 1.051 91 T CA 0.890 62.716 62.100 -0.456 0.000 1.141 91 T CB -0.262 68.151 68.868 -0.758 0.000 0.879 91 T HN 0.604 nan 8.240 nan 0.000 0.459 92 Y N -0.695 119.439 120.300 -0.276 0.000 2.436 92 Y HA 0.189 4.739 4.550 0.001 0.000 0.288 92 Y C 2.091 178.097 175.900 0.177 0.000 1.112 92 Y CA -0.372 57.668 58.100 -0.100 0.000 1.220 92 Y CB -0.642 37.642 38.460 -0.294 0.000 1.073 92 Y HN 0.129 nan 8.280 nan 0.000 0.552 93 Y N 0.081 120.531 120.300 0.251 0.000 2.151 93 Y HA -0.148 4.402 4.550 0.001 0.000 0.284 93 Y C -0.527 175.387 175.900 0.023 0.000 1.166 93 Y CA 0.403 58.588 58.100 0.141 0.000 1.163 93 Y CB -2.339 36.175 38.460 0.090 0.000 0.974 93 Y HN 0.144 nan 8.280 nan 0.000 0.511 94 P HA -0.148 nan 4.420 nan 0.000 0.218 94 P C 1.741 179.152 177.300 0.185 0.000 1.148 94 P CA 1.468 64.678 63.100 0.183 0.000 0.822 94 P CB -0.129 31.636 31.700 0.108 0.000 0.784 95 L N -0.738 120.567 121.223 0.137 0.000 2.046 95 L HA -0.209 4.132 4.340 0.001 0.000 0.208 95 L C 2.685 179.567 176.870 0.020 0.000 1.077 95 L CA 1.533 56.447 54.840 0.124 0.000 0.747 95 L CB -1.153 41.006 42.059 0.167 0.000 0.896 95 L HN 0.067 nan 8.230 nan 0.000 0.432 96 Q N 0.637 120.325 119.800 -0.187 0.000 2.119 96 Q HA -0.220 4.120 4.340 0.001 0.000 0.201 96 Q C 2.076 177.933 176.000 -0.239 0.000 0.972 96 Q CA 1.629 57.159 55.803 -0.456 0.000 0.847 96 Q CB -0.027 28.049 28.738 -1.102 0.000 0.903 96 Q HN 0.561 nan 8.270 nan 0.000 0.433 97 Q N -1.096 118.608 119.800 -0.161 0.000 2.226 97 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 97 Q C 0.723 176.456 176.000 -0.445 0.000 0.975 97 Q CA 1.207 56.870 55.803 -0.234 0.000 0.866 97 Q CB 0.069 28.720 28.738 -0.145 0.000 0.915 97 Q HN 0.396 nan 8.270 nan 0.000 0.440 98 Y N -1.167 119.026 120.300 -0.178 0.000 2.524 98 Y HA 0.268 4.819 4.550 0.001 0.000 0.266 98 Y C 1.212 177.032 175.900 -0.133 0.000 1.180 98 Y CA 0.198 58.109 58.100 -0.315 0.000 1.244 98 Y CB 0.901 39.013 38.460 -0.580 0.000 1.125 98 Y HN 0.118 nan 8.280 nan 0.000 0.524 99 G N 0.903 109.696 108.800 -0.012 0.000 2.198 99 G HA2 -0.296 3.664 3.960 0.001 0.000 0.260 99 G HA3 -0.296 3.664 3.960 0.001 0.000 0.260 99 G C 0.065 175.049 174.900 0.139 0.000 1.025 99 G CA 0.115 45.248 45.100 0.054 0.000 0.769 99 G HN 0.289 nan 8.290 nan 0.000 0.507 100 L N -1.001 120.321 121.223 0.165 0.000 2.453 100 L HA 0.555 4.896 4.340 0.001 0.000 0.261 100 L C 1.128 178.087 176.870 0.148 0.000 1.179 100 L CA -0.950 53.994 54.840 0.173 0.000 0.813 100 L CB 0.734 42.904 42.059 0.184 0.000 1.110 100 L HN 0.231 nan 8.230 nan 0.000 0.466 101 R N 1.146 121.725 120.500 0.131 0.000 2.204 101 R HA 0.385 4.726 4.340 0.001 0.000 0.341 101 R C -1.454 174.924 176.300 0.131 0.000 1.035 101 R CA -0.388 55.797 56.100 0.141 0.000 0.887 101 R CB 0.653 31.014 30.300 0.102 0.000 1.114 101 R HN 0.370 nan 8.270 nan 0.000 0.473 102 V N 5.535 125.560 119.914 0.185 0.000 2.432 102 V HA 0.223 4.343 4.120 0.001 0.000 0.271 102 V C 0.214 176.332 176.094 0.040 0.000 1.046 102 V CA -0.376 61.959 62.300 0.059 0.000 0.945 102 V CB 1.041 32.893 31.823 0.049 0.000 0.992 102 V HN 0.685 nan 8.190 nan 0.000 0.471 103 K N 5.407 125.785 120.400 -0.036 0.000 2.334 103 K HA 0.462 4.782 4.320 0.001 0.000 0.265 103 K C -1.052 175.555 176.600 0.012 0.000 1.039 103 K CA -0.515 55.811 56.287 0.065 0.000 0.920 103 K CB 0.510 33.050 32.500 0.067 0.000 1.160 103 K HN 0.439 nan 8.250 nan 0.000 0.451 104 F N 2.803 122.847 119.950 0.155 0.000 2.429 104 F HA 0.257 4.785 4.527 0.001 0.000 0.348 104 F C 0.319 176.196 175.800 0.129 0.000 1.109 104 F CA -0.394 57.678 58.000 0.119 0.000 1.232 104 F CB 1.211 40.263 39.000 0.087 0.000 1.157 104 F HN 0.063 nan 8.300 nan 0.000 0.564 105 V N 2.096 122.178 119.914 0.281 0.000 2.735 105 V HA 0.228 4.349 4.120 0.001 0.000 0.310 105 V C -0.475 175.726 176.094 0.179 0.000 1.061 105 V CA -1.006 61.421 62.300 0.212 0.000 0.913 105 V CB 2.060 33.949 31.823 0.109 0.000 1.005 105 V HN 0.594 nan 8.190 nan 0.000 0.428 106 D N 1.936 122.428 120.400 0.155 0.000 2.368 106 D HA 0.305 4.945 4.640 0.001 0.000 0.240 106 D C 0.060 176.405 176.300 0.076 0.000 1.169 106 D CA 0.049 54.114 54.000 0.108 0.000 0.906 106 D CB 0.937 41.790 40.800 0.089 0.000 1.187 106 D HN 0.534 nan 8.370 nan 0.000 0.435 107 I N -1.111 119.497 120.570 0.064 0.000 2.797 107 I HA 0.366 4.536 4.170 0.001 0.000 0.310 107 I C 0.169 176.303 176.117 0.028 0.000 0.990 107 I CA -0.783 60.539 61.300 0.037 0.000 1.228 107 I CB 1.067 39.092 38.000 0.040 0.000 1.406 107 I HN 0.087 nan 8.210 nan 0.000 0.534 108 D N 3.269 123.673 120.400 0.006 0.000 2.274 108 D HA 0.135 4.775 4.640 0.001 0.000 0.239 108 D C 0.573 176.882 176.300 0.016 0.000 1.104 108 D CA -0.403 53.599 54.000 0.003 0.000 0.840 108 D CB 1.639 42.427 40.800 -0.020 0.000 1.100 108 D HN 0.671 nan 8.370 nan 0.000 0.477 109 I N 4.438 125.025 120.570 0.029 0.000 2.567 109 I HA -0.222 3.948 4.170 0.001 0.000 0.257 109 I C 1.618 177.771 176.117 0.060 0.000 1.184 109 I CA 0.971 62.303 61.300 0.054 0.000 1.451 109 I CB -0.181 37.844 38.000 0.041 0.000 1.089 109 I HN 0.412 nan 8.210 nan 0.000 0.441 110 N N -0.635 118.089 118.700 0.040 0.000 2.220 110 N HA -0.067 4.673 4.740 0.001 0.000 0.182 110 N C 1.792 177.325 175.510 0.038 0.000 1.023 110 N CA 1.942 55.022 53.050 0.050 0.000 0.856 110 N CB -0.523 37.990 38.487 0.044 0.000 0.997 110 N HN 0.458 nan 8.380 nan 0.000 0.429 111 T N -0.904 113.651 114.554 0.001 0.000 3.054 111 T HA 0.235 4.586 4.350 0.001 0.000 0.259 111 T C 1.301 175.968 174.700 -0.056 0.000 1.092 111 T CA 0.129 62.206 62.100 -0.038 0.000 1.121 111 T CB 0.028 68.850 68.868 -0.077 0.000 0.912 111 T HN 0.231 nan 8.240 nan 0.000 0.489 112 L N -1.046 120.161 121.223 -0.027 0.000 5.081 112 L HA -0.177 4.163 4.340 0.001 0.000 0.423 112 L C -0.069 176.766 176.870 -0.057 0.000 1.019 112 L CA 0.459 55.283 54.840 -0.026 0.000 1.223 112 L CB -2.171 39.868 42.059 -0.033 0.000 1.940 112 L HN 0.360 nan 8.230 nan 0.000 0.675 113 N N 0.450 119.097 118.700 -0.089 0.000 2.447 113 N HA 0.448 5.189 4.740 0.001 0.000 0.271 113 N C 0.116 175.574 175.510 -0.088 0.000 1.226 113 N CA -0.552 52.426 53.050 -0.120 0.000 0.980 113 N CB 1.163 39.532 38.487 -0.195 0.000 1.206 113 N HN 0.130 nan 8.380 nan 0.000 0.558 114 I N 0.666 121.178 120.570 -0.097 0.000 2.845 114 I HA -0.191 3.979 4.170 0.001 0.000 0.296 114 I C 0.244 176.321 176.117 -0.065 0.000 1.216 114 I CA 0.256 61.519 61.300 -0.061 0.000 1.438 114 I CB 0.246 38.203 38.000 -0.071 0.000 1.342 114 I HN 0.465 nan 8.210 nan 0.000 0.577 115 D N 7.072 127.459 120.400 -0.023 0.000 2.358 115 D HA 0.043 4.684 4.640 0.001 0.000 0.258 115 D C 1.186 177.464 176.300 -0.036 0.000 1.223 115 D CA -0.257 53.730 54.000 -0.021 0.000 0.886 115 D CB 0.776 41.585 40.800 0.015 0.000 1.120 115 D HN 0.322 nan 8.370 nan 0.000 0.482 116 I N 3.419 123.954 120.570 -0.058 0.000 2.286 116 I HA -0.175 3.996 4.170 0.001 0.000 0.248 116 I C 1.936 178.029 176.117 -0.040 0.000 1.115 116 I CA 1.140 62.399 61.300 -0.068 0.000 1.392 116 I CB -0.689 37.261 38.000 -0.083 0.000 1.065 116 I HN 0.604 nan 8.210 nan 0.000 0.418 117 E N 0.513 120.702 120.200 -0.017 0.000 2.150 117 E HA -0.094 4.257 4.350 0.001 0.000 0.193 117 E C 2.348 178.961 176.600 0.022 0.000 0.985 117 E CA 0.934 57.336 56.400 0.002 0.000 0.814 117 E CB -0.133 29.574 29.700 0.012 0.000 0.752 117 E HN 0.387 nan 8.360 nan 0.000 0.466 118 S N 1.199 116.923 115.700 0.039 0.000 2.387 118 S HA -0.105 4.366 4.470 0.001 0.000 0.226 118 S C 1.922 176.494 174.600 -0.047 0.000 1.026 118 S CA 0.495 58.754 58.200 0.098 0.000 0.972 118 S CB -0.161 63.131 63.200 0.154 0.000 0.814 118 S HN 0.116 nan 8.310 nan 0.000 0.477 119 L N 2.304 123.490 121.223 -0.060 0.000 2.017 119 L HA 0.014 4.354 4.340 0.001 0.000 0.208 119 L C 2.188 178.987 176.870 -0.119 0.000 1.073 119 L CA 1.829 56.604 54.840 -0.108 0.000 0.745 119 L CB -0.612 41.399 42.059 -0.080 0.000 0.894 119 L HN 0.099 nan 8.230 nan 0.000 0.432 120 K N -0.476 119.880 120.400 -0.073 0.000 2.074 120 K HA -0.274 4.047 4.320 0.001 0.000 0.209 120 K C 2.047 178.606 176.600 -0.068 0.000 1.048 120 K CA 2.241 58.495 56.287 -0.055 0.000 0.926 120 K CB -0.057 32.426 32.500 -0.028 0.000 0.713 120 K HN 0.435 nan 8.250 nan 0.000 0.444 121 E N -0.719 119.437 120.200 -0.074 0.000 2.216 121 E HA -0.059 4.291 4.350 0.001 0.000 0.192 121 E C 1.611 178.063 176.600 -0.246 0.000 0.988 121 E CA 0.781 57.138 56.400 -0.072 0.000 0.834 121 E CB 0.099 29.849 29.700 0.083 0.000 0.772 121 E HN 0.386 nan 8.360 nan 0.000 0.479 122 A N 0.401 122.905 122.820 -0.526 0.000 2.014 122 A HA -0.004 4.317 4.320 0.001 0.000 0.218 122 A C 1.047 178.497 177.584 -0.223 0.000 1.163 122 A CA 0.242 51.911 52.037 -0.614 0.000 0.652 122 A CB 0.073 18.666 19.000 -0.679 0.000 0.808 122 A HN 0.051 nan 8.150 nan 0.000 0.449 123 V N 2.233 122.054 119.914 -0.155 0.000 2.446 123 V HA 0.319 4.439 4.120 0.001 0.000 0.276 123 V C 0.900 176.962 176.094 -0.053 0.000 1.030 123 V CA 0.618 62.868 62.300 -0.082 0.000 1.033 123 V CB 0.078 31.864 31.823 -0.062 0.000 0.993 123 V HN 0.687 nan 8.190 nan 0.000 0.477 124 T N 0.476 115.010 114.554 -0.034 0.000 2.718 124 T HA 0.358 4.708 4.350 0.001 0.000 0.267 124 T C 0.522 175.215 174.700 -0.012 0.000 0.957 124 T CA -0.590 61.500 62.100 -0.017 0.000 1.025 124 T CB 1.329 70.194 68.868 -0.005 0.000 1.355 124 T HN 0.349 nan 8.240 nan 0.000 0.572 125 D N 0.526 120.923 120.400 -0.005 0.000 2.347 125 D HA 0.063 4.704 4.640 0.001 0.000 0.215 125 D C 2.116 178.413 176.300 -0.005 0.000 0.976 125 D CA 1.039 55.036 54.000 -0.005 0.000 0.884 125 D CB -0.127 40.672 40.800 -0.002 0.000 0.915 125 D HN 0.603 nan 8.370 nan 0.000 0.526 126 S N -1.160 114.539 115.700 -0.002 0.000 2.528 126 S HA 0.001 4.471 4.470 0.001 0.000 0.219 126 S C 1.056 175.654 174.600 -0.004 0.000 0.985 126 S CA -0.109 58.091 58.200 -0.000 0.000 0.914 126 S CB -0.207 62.998 63.200 0.007 0.000 0.776 126 S HN -0.094 nan 8.310 nan 0.000 0.526 127 T N 3.490 118.039 114.554 -0.009 0.000 2.817 127 T HA 0.218 4.569 4.350 0.001 0.000 0.295 127 T C 0.801 175.492 174.700 -0.016 0.000 0.958 127 T CA -0.200 61.892 62.100 -0.013 0.000 1.157 127 T CB 0.793 69.649 68.868 -0.020 0.000 0.898 127 T HN 0.182 nan 8.240 nan 0.000 0.536 128 K N 1.301 121.691 120.400 -0.017 0.000 2.335 128 K HA 0.420 4.741 4.320 0.001 0.000 0.195 128 K C 0.653 177.237 176.600 -0.027 0.000 1.058 128 K CA 0.204 56.475 56.287 -0.026 0.000 0.988 128 K CB 0.764 33.242 32.500 -0.037 0.000 0.880 128 K HN 0.661 nan 8.250 nan 0.000 0.513 129 A N 0.806 123.614 122.820 -0.020 0.000 2.606 129 A HA 0.708 5.028 4.320 0.001 0.000 0.293 129 A C -1.445 176.130 177.584 -0.016 0.000 1.082 129 A CA -0.672 51.354 52.037 -0.018 0.000 0.685 129 A CB 1.218 20.207 19.000 -0.018 0.000 1.284 129 A HN 0.069 nan 8.150 nan 0.000 0.408 130 I N 1.582 122.144 120.570 -0.012 0.000 2.439 130 I HA 0.307 4.478 4.170 0.001 0.000 0.285 130 I C -1.023 175.086 176.117 -0.013 0.000 1.021 130 I CA -0.626 60.665 61.300 -0.016 0.000 1.091 130 I CB 1.845 39.838 38.000 -0.012 0.000 1.242 130 I HN 0.509 nan 8.210 nan 0.000 0.439 131 L N 8.158 129.363 121.223 -0.030 0.000 2.288 131 L HA 0.410 4.751 4.340 0.001 0.000 0.283 131 L C 0.567 177.406 176.870 -0.052 0.000 1.072 131 L CA 0.059 54.873 54.840 -0.043 0.000 0.862 131 L CB 0.452 42.472 42.059 -0.065 0.000 1.245 131 L HN 0.687 nan 8.230 nan 0.000 0.432 132 T N 1.781 116.322 114.554 -0.023 0.000 2.868 132 T HA 0.636 4.987 4.350 0.001 0.000 0.292 132 T C -0.059 174.599 174.700 -0.071 0.000 1.028 132 T CA -0.649 61.430 62.100 -0.035 0.000 1.059 132 T CB 1.359 70.251 68.868 0.041 0.000 0.991 132 T HN 0.333 nan 8.240 nan 0.000 0.531 133 V N 2.711 122.560 119.914 -0.108 0.000 2.577 133 V HA 0.373 4.494 4.120 0.001 0.000 0.303 133 V C -0.607 175.393 176.094 -0.158 0.000 1.042 133 V CA -1.169 61.045 62.300 -0.144 0.000 0.872 133 V CB 1.866 33.589 31.823 -0.166 0.000 0.998 133 V HN 0.914 nan 8.190 nan 0.000 0.423 134 N N 4.311 122.915 118.700 -0.161 0.000 2.469 134 N HA 0.334 5.075 4.740 0.001 0.000 0.239 134 N C -0.625 174.757 175.510 -0.214 0.000 1.053 134 N CA -0.315 52.629 53.050 -0.177 0.000 0.937 134 N CB 1.791 40.200 38.487 -0.129 0.000 1.163 134 N HN 0.509 nan 8.380 nan 0.000 0.509 135 L N 3.650 124.742 121.223 -0.218 0.000 2.319 135 L HA 0.186 4.526 4.340 0.001 0.000 0.280 135 L C 1.141 177.843 176.870 -0.281 0.000 1.099 135 L CA 0.145 54.839 54.840 -0.243 0.000 0.828 135 L CB 0.227 42.172 42.059 -0.190 0.000 1.150 135 L HN 0.526 nan 8.230 nan 0.000 0.442 136 L N 5.270 126.271 121.223 -0.371 0.000 4.001 136 L HA -0.329 4.012 4.340 0.001 0.000 0.413 136 L C 1.094 177.846 176.870 -0.196 0.000 1.185 136 L CA 0.609 55.235 54.840 -0.356 0.000 0.963 136 L CB -2.204 39.663 42.059 -0.320 0.000 1.976 136 L HN 1.094 nan 8.230 nan 0.000 0.939 137 G N -1.409 107.294 108.800 -0.162 0.000 2.259 137 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 137 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 137 G C 0.105 174.863 174.900 -0.237 0.000 1.001 137 G CA 0.237 45.277 45.100 -0.099 0.000 0.627 137 G HN 0.393 nan 8.290 nan 0.000 0.501 138 N N 3.011 121.523 118.700 -0.313 0.000 2.430 138 N HA 0.491 5.231 4.740 0.001 0.000 0.265 138 N C -2.048 173.332 175.510 -0.217 0.000 1.100 138 N CA -1.539 51.326 53.050 -0.308 0.000 0.961 138 N CB 1.651 39.942 38.487 -0.327 0.000 1.075 138 N HN 0.250 nan 8.380 nan 0.000 0.478 139 P HA 0.104 nan 4.420 nan 0.000 0.276 139 P C -0.593 176.480 177.300 -0.378 0.000 1.244 139 P CA -0.388 62.609 63.100 -0.172 0.000 0.801 139 P CB 0.972 32.666 31.700 -0.009 0.000 1.006 140 N N 1.555 119.851 118.700 -0.673 0.000 2.503 140 N HA 0.027 4.767 4.740 0.001 0.000 0.267 140 N C 0.427 175.144 175.510 -1.321 0.000 1.214 140 N CA -0.043 52.431 53.050 -0.960 0.000 0.959 140 N CB 0.282 37.985 38.487 -1.306 0.000 1.142 140 N HN 0.415 nan 8.380 nan 0.000 0.455 141 N N 2.030 120.118 118.700 -1.020 0.000 2.421 141 N HA 0.007 4.747 4.740 0.001 0.000 0.260 141 N C 0.242 175.024 175.510 -1.213 0.000 1.173 141 N CA 0.073 52.406 53.050 -1.195 0.000 0.960 141 N CB -0.297 37.889 38.487 -0.501 0.000 1.273 141 N HN 0.393 nan 8.380 nan 0.000 0.497 142 F N 1.106 120.259 119.950 -1.327 0.000 2.604 142 F HA -0.041 4.487 4.527 0.001 0.000 0.298 142 F C 1.799 177.445 175.800 -0.256 0.000 1.131 142 F CA 0.249 57.835 58.000 -0.690 0.000 1.457 142 F CB 0.309 38.791 39.000 -0.863 0.000 1.095 142 F HN 0.370 nan 8.300 nan 0.000 0.574 143 D N 0.457 120.849 120.400 -0.013 0.000 2.097 143 D HA -0.137 4.503 4.640 0.001 0.000 0.197 143 D C 2.037 178.364 176.300 0.046 0.000 0.984 143 D CA 1.225 55.328 54.000 0.172 0.000 0.826 143 D CB -0.232 40.751 40.800 0.305 0.000 0.973 143 D HN 0.354 nan 8.370 nan 0.000 0.460 144 E N 0.129 120.299 120.200 -0.050 0.000 2.072 144 E HA -0.094 4.256 4.350 0.001 0.000 0.191 144 E C 2.297 178.856 176.600 -0.068 0.000 0.985 144 E CA 0.453 56.817 56.400 -0.060 0.000 0.801 144 E CB 0.025 29.665 29.700 -0.101 0.000 0.750 144 E HN 0.280 nan 8.360 nan 0.000 0.452 145 I N 1.456 121.955 120.570 -0.118 0.000 2.315 145 I HA -0.226 3.945 4.170 0.001 0.000 0.248 145 I C 1.925 178.048 176.117 0.010 0.000 1.117 145 I CA 0.679 61.934 61.300 -0.075 0.000 1.404 145 I CB -0.107 37.827 38.000 -0.111 0.000 1.071 145 I HN 0.073 nan 8.210 nan 0.000 0.419 146 N N 0.678 119.413 118.700 0.058 0.000 2.331 146 N HA -0.164 4.577 4.740 0.001 0.000 0.180 146 N C 1.736 177.277 175.510 0.051 0.000 1.019 146 N CA 0.944 54.042 53.050 0.080 0.000 0.881 146 N CB -0.115 38.450 38.487 0.129 0.000 0.972 146 N HN 0.324 nan 8.380 nan 0.000 0.435 147 K N 0.814 121.237 120.400 0.039 0.000 2.097 147 K HA 0.051 4.372 4.320 0.001 0.000 0.205 147 K C 1.943 178.551 176.600 0.013 0.000 1.050 147 K CA 0.686 56.990 56.287 0.028 0.000 0.938 147 K CB -0.007 32.508 32.500 0.026 0.000 0.718 147 K HN 0.050 nan 8.250 nan 0.000 0.442 148 I N 0.756 121.327 120.570 0.001 0.000 2.226 148 I HA -0.288 3.883 4.170 0.001 0.000 0.245 148 I C 2.129 178.244 176.117 -0.003 0.000 1.100 148 I CA 1.175 62.469 61.300 -0.009 0.000 1.374 148 I CB -0.129 37.854 38.000 -0.028 0.000 1.057 148 I HN 0.188 nan 8.210 nan 0.000 0.413 149 I N -0.053 120.521 120.570 0.006 0.000 2.202 149 I HA -0.138 4.032 4.170 0.001 0.000 0.242 149 I C 1.819 177.943 176.117 0.011 0.000 1.091 149 I CA 1.126 62.431 61.300 0.009 0.000 1.368 149 I CB -0.884 37.128 38.000 0.020 0.000 1.058 149 I HN 0.477 nan 8.210 nan 0.000 0.410 150 G N 0.484 109.296 108.800 0.019 0.000 2.574 150 G HA2 -0.334 3.627 3.960 0.001 0.000 0.286 150 G HA3 -0.334 3.627 3.960 0.001 0.000 0.286 150 G C 0.841 175.751 174.900 0.017 0.000 1.212 150 G CA 0.085 45.196 45.100 0.018 0.000 0.979 150 G HN 0.498 nan 8.290 nan 0.000 0.557 151 G N 0.520 109.327 108.800 0.012 0.000 2.985 151 G HA2 0.339 4.300 3.960 0.001 0.000 0.209 151 G HA3 0.339 4.300 3.960 0.001 0.000 0.209 151 G C 0.891 175.794 174.900 0.006 0.000 1.165 151 G CA 0.733 45.839 45.100 0.010 0.000 0.776 151 G HN 0.732 nan 8.290 nan 0.000 0.541 152 R N 0.604 121.106 120.500 0.004 0.000 2.756 152 R HA 0.056 4.397 4.340 0.001 0.000 0.264 152 R C -0.713 175.586 176.300 -0.001 0.000 1.026 152 R CA -0.154 55.946 56.100 0.000 0.000 1.121 152 R CB 0.512 30.810 30.300 -0.002 0.000 0.999 152 R HN -0.033 nan 8.270 nan 0.000 0.449 153 D N 2.615 123.011 120.400 -0.006 0.000 2.619 153 D HA 0.191 4.831 4.640 0.001 0.000 0.224 153 D C -0.727 175.565 176.300 -0.013 0.000 1.133 153 D CA -0.010 53.984 54.000 -0.010 0.000 1.017 153 D CB -0.372 40.419 40.800 -0.014 0.000 1.077 153 D HN 0.297 nan 8.370 nan 0.000 0.503 154 I N 2.638 123.202 120.570 -0.009 0.000 2.466 154 I HA 0.317 4.487 4.170 0.001 0.000 0.289 154 I C 0.136 176.248 176.117 -0.008 0.000 1.026 154 I CA -1.040 60.253 61.300 -0.012 0.000 1.078 154 I CB 2.092 40.087 38.000 -0.008 0.000 1.249 154 I HN -0.020 nan 8.210 nan 0.000 0.429 155 I N 6.142 126.704 120.570 -0.014 0.000 2.441 155 I HA 0.128 4.298 4.170 0.001 0.000 0.287 155 I C -0.300 175.815 176.117 -0.002 0.000 1.049 155 I CA -0.380 60.913 61.300 -0.011 0.000 1.381 155 I CB 0.983 38.969 38.000 -0.022 0.000 1.409 155 I HN 0.326 nan 8.210 nan 0.000 0.523 156 L N 8.427 129.654 121.223 0.007 0.000 2.275 156 L HA 0.569 4.909 4.340 0.001 0.000 0.288 156 L C -0.799 176.076 176.870 0.008 0.000 1.046 156 L CA 0.136 54.988 54.840 0.020 0.000 0.805 156 L CB 0.665 42.748 42.059 0.040 0.000 1.193 156 L HN 0.446 nan 8.230 nan 0.000 0.426 157 L N 4.184 125.411 121.223 0.007 0.000 2.333 157 L HA 0.627 4.967 4.340 0.001 0.000 0.263 157 L C -0.615 176.251 176.870 -0.007 0.000 1.014 157 L CA -0.770 54.065 54.840 -0.009 0.000 0.820 157 L CB 2.190 44.237 42.059 -0.020 0.000 1.352 157 L HN 0.539 nan 8.230 nan 0.000 0.421 158 E N 0.711 120.891 120.200 -0.033 0.000 2.224 158 E HA 0.171 4.522 4.350 0.001 0.000 0.265 158 E C -1.578 174.954 176.600 -0.113 0.000 0.878 158 E CA -0.667 55.705 56.400 -0.047 0.000 0.759 158 E CB 2.430 32.098 29.700 -0.054 0.000 1.164 158 E HN 0.353 nan 8.360 nan 0.000 0.414 159 D N 2.720 123.039 120.400 -0.135 0.000 2.411 159 D HA 0.067 4.708 4.640 0.001 0.000 0.225 159 D C -0.272 175.883 176.300 -0.242 0.000 1.156 159 D CA -0.167 53.723 54.000 -0.184 0.000 0.874 159 D CB 0.473 41.160 40.800 -0.189 0.000 1.034 159 D HN 0.276 nan 8.370 nan 0.000 0.502 160 N N 2.580 121.060 118.700 -0.366 0.000 2.321 160 N HA 0.046 4.786 4.740 0.001 0.000 0.242 160 N C 0.856 176.088 175.510 -0.463 0.000 1.141 160 N CA -0.266 52.486 53.050 -0.497 0.000 0.864 160 N CB -0.200 37.759 38.487 -0.880 0.000 1.100 160 N HN 0.349 nan 8.380 nan 0.000 0.510 161 C N -0.194 118.923 119.300 -0.305 0.000 2.437 161 C HA 0.034 4.494 4.460 0.001 0.000 0.283 161 C C 1.740 176.631 174.990 -0.166 0.000 1.424 161 C CA 0.592 59.498 59.018 -0.186 0.000 1.782 161 C CB -0.695 26.941 27.740 -0.173 0.000 1.833 161 C HN 0.539 nan 8.230 nan 0.000 0.532 162 E N -0.320 119.719 120.200 -0.268 0.000 2.489 162 E HA 0.044 4.395 4.350 0.001 0.000 0.204 162 E C 0.751 177.320 176.600 -0.051 0.000 1.006 162 E CA 0.127 56.309 56.400 -0.363 0.000 0.936 162 E CB 0.290 29.568 29.700 -0.704 0.000 1.002 162 E HN 0.451 nan 8.360 nan 0.000 0.488 163 S N 1.133 116.761 115.700 -0.120 0.000 2.668 163 S HA 0.226 4.696 4.470 0.001 0.000 0.244 163 S C -0.035 174.436 174.600 -0.215 0.000 1.140 163 S CA -0.401 57.721 58.200 -0.130 0.000 1.134 163 S CB 0.131 63.251 63.200 -0.133 0.000 0.954 163 S HN 0.219 nan 8.310 nan 0.000 0.490 164 M N 1.909 121.342 119.600 -0.278 0.000 2.248 164 M HA 0.359 4.839 4.480 0.001 0.000 0.345 164 M C 1.228 177.430 176.300 -0.163 0.000 1.243 164 M CA 1.854 57.110 55.300 -0.073 0.000 1.090 164 M CB 0.028 32.699 32.600 0.118 0.000 1.683 164 M HN 0.612 nan 8.290 nan 0.000 0.450 165 G N 2.723 111.643 108.800 0.199 0.000 2.225 165 G HA2 -0.233 3.727 3.960 0.001 0.000 0.254 165 G HA3 -0.233 3.727 3.960 0.001 0.000 0.254 165 G C 0.170 175.145 174.900 0.126 0.000 0.988 165 G CA 0.185 45.393 45.100 0.180 0.000 0.625 165 G HN 1.250 nan 8.290 nan 0.000 0.527 166 A N 0.306 123.172 122.820 0.077 0.000 2.386 166 A HA 0.735 5.055 4.320 0.001 0.000 0.248 166 A C 0.775 178.470 177.584 0.185 0.000 1.082 166 A CA 1.478 53.574 52.037 0.098 0.000 0.789 166 A CB 0.368 19.387 19.000 0.031 0.000 1.025 166 A HN 1.921 nan 8.150 nan 0.000 0.490 167 T N -1.644 113.031 114.554 0.201 0.000 2.903 167 T HA 0.646 4.996 4.350 0.001 0.000 0.299 167 T C -1.047 173.855 174.700 0.337 0.000 1.093 167 T CA -0.422 61.841 62.100 0.272 0.000 1.002 167 T CB 1.322 70.305 68.868 0.191 0.000 1.127 167 T HN 0.946 nan 8.240 nan 0.000 0.488 168 F N 2.385 122.509 119.950 0.289 0.000 2.579 168 F HA 0.521 5.048 4.527 0.001 0.000 0.325 168 F C -0.022 175.952 175.800 0.290 0.000 1.162 168 F CA -0.644 57.502 58.000 0.243 0.000 0.946 168 F CB 0.970 40.076 39.000 0.177 0.000 1.211 168 F HN 0.781 nan 8.300 nan 0.000 0.447 169 N N 4.671 123.114 118.700 -0.428 0.000 2.740 169 N HA -0.301 4.440 4.740 0.001 0.000 0.248 169 N C 0.266 175.759 175.510 -0.027 0.000 1.062 169 N CA 1.297 54.185 53.050 -0.268 0.000 0.704 169 N CB -1.242 37.066 38.487 -0.299 0.000 0.968 169 N HN 0.881 nan 8.380 nan 0.000 0.547 170 N N -1.930 116.777 118.700 0.012 0.000 2.778 170 N HA -0.250 4.491 4.740 0.001 0.000 0.249 170 N C -0.256 175.288 175.510 0.057 0.000 1.069 170 N CA 1.565 54.636 53.050 0.036 0.000 0.831 170 N CB -0.347 38.141 38.487 0.001 0.000 1.142 170 N HN 0.656 nan 8.380 nan 0.000 0.573 171 K N 0.699 121.181 120.400 0.136 0.000 2.182 171 K HA 0.365 4.686 4.320 0.001 0.000 0.262 171 K C -0.221 176.485 176.600 0.177 0.000 0.957 171 K CA -0.541 55.772 56.287 0.044 0.000 0.842 171 K CB 1.263 33.664 32.500 -0.164 0.000 1.099 171 K HN 0.107 nan 8.250 nan 0.000 0.438 172 C N 3.393 122.747 119.300 0.091 0.000 2.632 172 C HA 0.281 4.742 4.460 0.001 0.000 0.415 172 C C 0.871 176.063 174.990 0.337 0.000 1.332 172 C CA -0.772 58.387 59.018 0.235 0.000 1.874 172 C CB -0.487 27.420 27.740 0.279 0.000 2.596 172 C HN 0.864 nan 8.230 nan 0.000 0.590 173 A N 3.016 126.084 122.820 0.414 0.000 2.507 173 A HA 0.453 4.773 4.320 0.001 0.000 0.235 173 A C 1.462 179.166 177.584 0.200 0.000 1.070 173 A CA 0.781 53.040 52.037 0.370 0.000 0.768 173 A CB -0.466 18.646 19.000 0.187 0.000 1.011 173 A HN 2.270 nan 8.150 nan 0.000 0.502 174 G N 0.052 108.902 108.800 0.084 0.000 2.268 174 G HA2 -0.257 3.704 3.960 0.001 0.000 0.240 174 G HA3 -0.257 3.704 3.960 0.001 0.000 0.240 174 G C 0.949 175.908 174.900 0.097 0.000 1.010 174 G CA 1.254 46.340 45.100 -0.023 0.000 0.618 174 G HN 2.191 nan 8.290 nan 0.000 0.516 175 T N -2.321 112.265 114.554 0.053 0.000 3.134 175 T HA 0.573 4.924 4.350 0.001 0.000 0.260 175 T C 1.570 176.086 174.700 -0.306 0.000 1.027 175 T CA 0.670 62.711 62.100 -0.097 0.000 0.913 175 T CB -0.205 68.592 68.868 -0.118 0.000 1.046 175 T HN 0.176 nan 8.240 nan 0.000 0.553 176 F N 2.249 122.002 119.950 -0.329 0.000 2.374 176 F HA 0.436 4.963 4.527 0.001 0.000 0.291 176 F C 2.032 177.633 175.800 -0.332 0.000 1.084 176 F CA -0.101 57.623 58.000 -0.461 0.000 1.413 176 F CB -0.568 37.736 39.000 -1.160 0.000 1.099 176 F HN 0.336 nan 8.300 nan 0.000 0.534 177 G N 0.051 108.790 108.800 -0.102 0.000 2.634 177 G HA2 0.224 4.185 3.960 0.001 0.000 0.255 177 G HA3 0.224 4.185 3.960 0.001 0.000 0.255 177 G C 0.770 175.655 174.900 -0.025 0.000 1.205 177 G CA -0.405 44.665 45.100 -0.051 0.000 0.884 177 G HN 0.235 nan 8.290 nan 0.000 0.549 178 L N -0.408 120.810 121.223 -0.008 0.000 2.127 178 L HA 0.177 4.518 4.340 0.001 0.000 0.211 178 L C 1.088 177.970 176.870 0.020 0.000 1.089 178 L CA 1.571 56.413 54.840 0.004 0.000 0.757 178 L CB -0.279 41.783 42.059 0.005 0.000 0.899 178 L HN 0.488 nan 8.230 nan 0.000 0.434 179 M N -2.125 117.486 119.600 0.018 0.000 2.575 179 M HA 0.588 5.068 4.480 0.001 0.000 0.284 179 M C -0.539 175.776 176.300 0.025 0.000 1.253 179 M CA -0.193 55.131 55.300 0.040 0.000 0.861 179 M CB 2.364 34.987 32.600 0.039 0.000 1.733 179 M HN -0.034 nan 8.290 nan 0.000 0.462 180 G N 0.548 109.384 108.800 0.060 0.000 2.682 180 G HA2 0.696 4.656 3.960 0.001 0.000 0.300 180 G HA3 0.696 4.656 3.960 0.001 0.000 0.300 180 G C -1.174 173.753 174.900 0.045 0.000 1.391 180 G CA -0.532 44.571 45.100 0.005 0.000 0.990 180 G HN 0.676 nan 8.290 nan 0.000 0.501 181 T N -1.261 113.231 114.554 -0.105 0.000 2.925 181 T HA 0.833 5.183 4.350 0.001 0.000 0.285 181 T C -0.856 173.683 174.700 -0.267 0.000 1.021 181 T CA -0.689 61.388 62.100 -0.038 0.000 1.042 181 T CB 1.660 70.497 68.868 -0.053 0.000 1.037 181 T HN 0.246 nan 8.240 nan 0.000 0.481 182 F N -0.009 119.928 119.950 -0.023 0.000 2.629 182 F HA 0.751 5.279 4.527 0.001 0.000 0.316 182 F C 0.355 176.178 175.800 0.038 0.000 1.081 182 F CA -1.033 56.979 58.000 0.020 0.000 0.954 182 F CB 2.421 41.503 39.000 0.137 0.000 1.337 182 F HN 0.759 nan 8.300 nan 0.000 0.474 183 S N -0.298 115.554 115.700 0.254 0.000 2.542 183 S HA 0.631 5.102 4.470 0.001 0.000 0.293 183 S C -0.454 174.314 174.600 0.281 0.000 1.089 183 S CA -0.327 57.995 58.200 0.204 0.000 0.961 183 S CB 1.262 64.531 63.200 0.114 0.000 1.062 183 S HN 0.699 nan 8.310 nan 0.000 0.483 184 S N 3.373 119.230 115.700 0.260 0.000 2.751 184 S HA 0.343 4.813 4.470 0.001 0.000 0.247 184 S C -0.248 174.479 174.600 0.213 0.000 1.103 184 S CA -0.544 57.808 58.200 0.254 0.000 1.090 184 S CB -0.484 62.868 63.200 0.254 0.000 0.928 184 S HN 0.596 nan 8.310 nan 0.000 0.502 185 F N 2.323 122.328 119.950 0.091 0.000 2.490 185 F HA 0.293 4.820 4.527 0.001 0.000 0.336 185 F C 1.656 177.498 175.800 0.069 0.000 1.178 185 F CA -0.967 57.076 58.000 0.072 0.000 1.301 185 F CB 0.212 39.228 39.000 0.028 0.000 1.175 185 F HN 0.259 nan 8.300 nan 0.000 0.593 186 Y N 2.339 121.849 120.300 -1.316 0.000 2.038 186 Y HA -0.366 4.184 4.550 0.001 0.000 0.266 186 Y C 2.282 177.858 175.900 -0.539 0.000 1.220 186 Y CA 2.829 60.359 58.100 -0.951 0.000 1.107 186 Y CB -0.716 37.074 38.460 -1.117 0.000 0.932 186 Y HN 0.546 nan 8.280 nan 0.000 0.500 187 S N 0.011 115.459 115.700 -0.420 0.000 2.679 187 S HA 0.132 4.602 4.470 0.001 0.000 0.233 187 S C 0.322 174.722 174.600 -0.333 0.000 0.951 187 S CA -0.423 57.567 58.200 -0.350 0.000 0.973 187 S CB -0.429 62.765 63.200 -0.009 0.000 0.778 187 S HN 0.372 nan 8.310 nan 0.000 0.477 188 N N 1.134 119.715 118.700 -0.198 0.000 2.643 188 N HA 0.315 5.056 4.740 0.001 0.000 0.305 188 N C 0.668 176.090 175.510 -0.147 0.000 1.283 188 N CA -0.404 52.621 53.050 -0.041 0.000 0.946 188 N CB 0.672 39.296 38.487 0.228 0.000 1.149 188 N HN 0.115 nan 8.380 nan 0.000 0.600 189 H N -0.389 118.709 119.070 0.048 0.000 2.422 189 H HA 0.044 4.601 4.556 0.001 0.000 0.298 189 H C 0.390 175.805 175.328 0.144 0.000 1.098 189 H CA 1.494 57.587 56.048 0.074 0.000 1.315 189 H CB -0.073 29.807 29.762 0.197 0.000 1.382 189 H HN 0.431 nan 8.280 nan 0.000 0.523 190 I N -3.098 117.653 120.570 0.301 0.000 2.969 190 I HA 0.783 4.954 4.170 0.001 0.000 0.307 190 I C -1.335 174.900 176.117 0.196 0.000 1.149 190 I CA -1.652 59.833 61.300 0.309 0.000 1.008 190 I CB 2.696 40.932 38.000 0.392 0.000 1.232 190 I HN -0.093 nan 8.210 nan 0.000 0.435 191 A N 2.163 125.112 122.820 0.214 0.000 2.381 191 A HA 0.671 4.991 4.320 0.001 0.000 0.299 191 A C -0.128 177.658 177.584 0.338 0.000 1.049 191 A CA -0.141 51.982 52.037 0.144 0.000 0.715 191 A CB 1.221 20.150 19.000 -0.118 0.000 1.222 191 A HN 0.895 nan 8.150 nan 0.000 0.428 192 T N -0.037 114.656 114.554 0.231 0.000 3.331 192 T HA 0.462 4.813 4.350 0.001 0.000 0.282 192 T C 0.941 175.774 174.700 0.222 0.000 1.010 192 T CA 0.602 62.832 62.100 0.218 0.000 0.928 192 T CB -0.866 68.023 68.868 0.035 0.000 1.154 192 T HN 0.960 nan 8.240 nan 0.000 0.516 193 M N -0.902 118.827 119.600 0.216 0.000 3.258 193 M HA -0.199 4.281 4.480 0.001 0.000 0.156 193 M C -0.337 176.030 176.300 0.110 0.000 0.675 193 M CA 1.744 57.110 55.300 0.110 0.000 0.659 193 M CB -1.197 31.496 32.600 0.155 0.000 2.122 193 M HN 0.415 nan 8.290 nan 0.000 0.263 194 E N 0.004 120.302 120.200 0.162 0.000 2.416 194 E HA 0.716 5.066 4.350 0.001 0.000 0.273 194 E C -0.453 176.242 176.600 0.157 0.000 0.935 194 E CA 0.123 56.661 56.400 0.231 0.000 0.784 194 E CB 2.668 32.495 29.700 0.212 0.000 1.301 194 E HN 0.576 nan 8.360 nan 0.000 0.454 195 G N -0.557 108.340 108.800 0.161 0.000 2.361 195 G HA2 0.490 4.451 3.960 0.001 0.000 0.299 195 G HA3 0.490 4.451 3.960 0.001 0.000 0.299 195 G C -1.145 173.831 174.900 0.126 0.000 1.544 195 G CA -0.145 45.023 45.100 0.113 0.000 0.860 195 G HN 0.660 nan 8.290 nan 0.000 0.610 196 G N -1.685 107.172 108.800 0.096 0.000 2.682 196 G HA2 0.731 4.691 3.960 0.001 0.000 0.290 196 G HA3 0.731 4.691 3.960 0.001 0.000 0.290 196 G C -1.508 173.416 174.900 0.040 0.000 1.425 196 G CA -0.139 45.018 45.100 0.095 0.000 0.807 196 G HN 1.417 nan 8.290 nan 0.000 0.482 197 C N -0.754 118.556 119.300 0.017 0.000 3.082 197 C HA 0.654 5.115 4.460 0.001 0.000 0.324 197 C C -0.935 174.058 174.990 0.005 0.000 1.210 197 C CA -0.507 58.423 59.018 -0.147 0.000 1.366 197 C CB 1.102 28.408 27.740 -0.725 0.000 1.756 197 C HN 0.651 nan 8.230 nan 0.000 0.485 198 I N 2.949 123.516 120.570 -0.006 0.000 2.433 198 I HA 0.622 4.792 4.170 0.001 0.000 0.292 198 I C 0.061 176.236 176.117 0.096 0.000 1.001 198 I CA -0.312 61.040 61.300 0.087 0.000 1.119 198 I CB 1.595 39.642 38.000 0.078 0.000 1.289 198 I HN 0.513 nan 8.210 nan 0.000 0.438 199 V N 1.821 121.841 119.914 0.177 0.000 2.769 199 V HA 0.942 5.063 4.120 0.001 0.000 0.312 199 V C -0.348 175.834 176.094 0.146 0.000 1.058 199 V CA -0.160 62.238 62.300 0.165 0.000 0.952 199 V CB 1.792 33.744 31.823 0.215 0.000 1.019 199 V HN 0.843 nan 8.190 nan 0.000 0.445 200 T N 0.429 115.070 114.554 0.144 0.000 2.802 200 T HA 0.443 4.794 4.350 0.001 0.000 0.311 200 T C -0.945 173.846 174.700 0.151 0.000 1.405 200 T CA -0.211 61.972 62.100 0.139 0.000 1.016 200 T CB 2.162 71.126 68.868 0.161 0.000 1.352 200 T HN 0.843 nan 8.240 nan 0.000 0.498 201 D N 0.792 121.256 120.400 0.108 0.000 2.469 201 D HA 0.185 4.826 4.640 0.001 0.000 0.213 201 D C -0.329 176.081 176.300 0.184 0.000 1.135 201 D CA -0.057 53.969 54.000 0.043 0.000 0.834 201 D CB 0.549 41.323 40.800 -0.043 0.000 1.009 201 D HN 0.497 nan 8.370 nan 0.000 0.507 202 D N 1.577 122.096 120.400 0.200 0.000 2.313 202 D HA -0.006 4.635 4.640 0.001 0.000 0.239 202 D C 1.079 177.452 176.300 0.121 0.000 1.142 202 D CA -0.023 54.063 54.000 0.143 0.000 0.847 202 D CB 1.580 42.425 40.800 0.075 0.000 1.082 202 D HN 0.008 nan 8.370 nan 0.000 0.480 203 E N 3.061 123.315 120.200 0.090 0.000 2.085 203 E HA -0.238 4.112 4.350 0.001 0.000 0.194 203 E C 1.407 177.793 176.600 -0.358 0.000 0.994 203 E CA 1.092 57.355 56.400 -0.230 0.000 0.801 203 E CB 0.244 29.858 29.700 -0.143 0.000 0.743 203 E HN 0.672 nan 8.360 nan 0.000 0.453 204 E N 0.028 120.138 120.200 -0.151 0.000 2.051 204 E HA -0.200 4.150 4.350 0.001 0.000 0.192 204 E C 2.058 178.639 176.600 -0.032 0.000 0.991 204 E CA 1.100 57.449 56.400 -0.086 0.000 0.799 204 E CB 0.002 29.698 29.700 -0.008 0.000 0.748 204 E HN 0.236 nan 8.360 nan 0.000 0.449 205 I N 0.948 121.518 120.570 0.001 0.000 2.163 205 I HA -0.270 3.901 4.170 0.001 0.000 0.243 205 I C 2.412 178.566 176.117 0.062 0.000 1.085 205 I CA 1.347 62.676 61.300 0.048 0.000 1.347 205 I CB -1.543 36.496 38.000 0.065 0.000 1.044 205 I HN 0.323 nan 8.210 nan 0.000 0.408 206 Y N 1.734 121.941 120.300 -0.156 0.000 2.165 206 Y HA -0.272 4.279 4.550 0.001 0.000 0.286 206 Y C 2.808 178.684 175.900 -0.040 0.000 1.155 206 Y CA 1.947 59.932 58.100 -0.192 0.000 1.164 206 Y CB -0.875 37.205 38.460 -0.633 0.000 0.978 206 Y HN 0.357 nan 8.280 nan 0.000 0.513 207 H N -0.899 118.019 119.070 -0.254 0.000 2.389 207 H HA -0.115 4.441 4.556 0.001 0.000 0.299 207 H C 2.336 177.570 175.328 -0.157 0.000 1.081 207 H CA 1.172 57.044 56.048 -0.292 0.000 1.345 207 H CB -0.052 29.617 29.762 -0.155 0.000 1.393 207 H HN 0.330 nan 8.280 nan 0.000 0.520 208 I N 0.806 121.416 120.570 0.065 0.000 2.226 208 I HA -0.289 3.881 4.170 0.001 0.000 0.245 208 I C 2.145 178.293 176.117 0.052 0.000 1.100 208 I CA 1.057 62.403 61.300 0.077 0.000 1.374 208 I CB -0.172 37.905 38.000 0.128 0.000 1.057 208 I HN 0.230 nan 8.210 nan 0.000 0.413 209 L N 0.112 121.355 121.223 0.034 0.000 2.042 209 L HA -0.244 4.097 4.340 0.001 0.000 0.210 209 L C 2.539 179.403 176.870 -0.010 0.000 1.076 209 L CA 1.377 56.237 54.840 0.034 0.000 0.749 209 L CB -0.570 41.525 42.059 0.060 0.000 0.893 209 L HN 0.276 nan 8.230 nan 0.000 0.432 210 L N -1.043 120.117 121.223 -0.106 0.000 2.079 210 L HA -0.310 4.031 4.340 0.001 0.000 0.210 210 L C 2.833 179.697 176.870 -0.010 0.000 1.081 210 L CA 1.213 55.988 54.840 -0.109 0.000 0.752 210 L CB -0.663 41.241 42.059 -0.257 0.000 0.896 210 L HN 0.504 nan 8.230 nan 0.000 0.433 211 C N 0.870 120.171 119.300 0.000 0.000 2.543 211 C HA -0.080 4.380 4.460 0.001 0.000 0.281 211 C C 2.756 177.758 174.990 0.021 0.000 1.276 211 C CA 0.578 59.623 59.018 0.045 0.000 1.700 211 C CB -0.590 27.166 27.740 0.027 0.000 2.093 211 C HN 0.577 nan 8.230 nan 0.000 0.488 212 I N 0.227 120.807 120.570 0.016 0.000 2.756 212 I HA -0.048 4.123 4.170 0.001 0.000 0.262 212 I C 2.525 178.677 176.117 0.059 0.000 1.225 212 I CA 1.652 62.969 61.300 0.028 0.000 1.472 212 I CB -0.749 37.300 38.000 0.082 0.000 1.094 212 I HN 0.348 nan 8.210 nan 0.000 0.454 213 R N 2.305 122.821 120.500 0.027 0.000 2.115 213 R HA 0.092 4.433 4.340 0.001 0.000 0.226 213 R C 0.819 177.050 176.300 -0.114 0.000 1.100 213 R CA 1.147 57.244 56.100 -0.004 0.000 0.980 213 R CB 0.037 30.339 30.300 0.004 0.000 0.875 213 R HN 0.490 nan 8.270 nan 0.000 0.445 214 A N 0.564 123.278 122.820 -0.176 0.000 2.978 214 A HA 0.327 4.648 4.320 0.001 0.000 0.341 214 A C -0.870 176.310 177.584 -0.672 0.000 1.105 214 A CA -0.624 51.153 52.037 -0.434 0.000 0.819 214 A CB 0.050 18.945 19.000 -0.175 0.000 1.080 214 A HN 0.598 nan 8.150 nan 0.000 0.476 215 H N 0.249 119.051 119.070 -0.447 0.000 3.179 215 H HA -0.251 4.306 4.556 0.001 0.000 0.250 215 H C 1.409 176.657 175.328 -0.133 0.000 1.142 215 H CA 1.519 57.332 56.048 -0.391 0.000 1.165 215 H CB -1.518 27.865 29.762 -0.633 0.000 1.253 215 H HN 1.954 nan 8.280 nan 0.000 0.325 216 G N -0.224 108.564 108.800 -0.019 0.000 2.179 216 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 216 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 216 G C 0.282 175.347 174.900 0.274 0.000 1.010 216 G CA 1.049 46.188 45.100 0.066 0.000 0.736 216 G HN 0.689 nan 8.290 nan 0.000 0.513 217 W N -0.310 121.099 121.300 0.182 0.000 2.225 217 W HA 0.734 5.395 4.660 0.001 0.000 0.377 217 W C 1.011 177.508 176.519 -0.037 0.000 1.418 217 W CA -0.294 57.067 57.345 0.027 0.000 1.562 217 W CB -0.043 29.385 29.460 -0.053 0.000 1.297 217 W HN 0.488 nan 8.180 nan 0.000 0.686 218 T N -1.972 112.666 114.554 0.141 0.000 3.069 218 T HA 0.188 4.539 4.350 0.001 0.000 0.252 218 T C 1.377 175.992 174.700 -0.141 0.000 1.053 218 T CA -0.115 61.975 62.100 -0.017 0.000 0.964 218 T CB -0.117 68.691 68.868 -0.099 0.000 1.005 218 T HN 0.495 nan 8.240 nan 0.000 0.532 219 R N 1.936 122.206 120.500 -0.384 0.000 2.117 219 R HA -0.056 4.285 4.340 0.001 0.000 0.243 219 R C 1.232 177.441 176.300 -0.151 0.000 1.143 219 R CA 1.878 57.715 56.100 -0.438 0.000 0.968 219 R CB -0.495 29.300 30.300 -0.841 0.000 0.863 219 R HN 0.560 nan 8.270 nan 0.000 0.444 220 N N 0.042 118.752 118.700 0.017 0.000 2.336 220 N HA 0.106 4.846 4.740 0.001 0.000 0.189 220 N C -0.279 175.180 175.510 -0.085 0.000 1.113 220 N CA -0.088 52.969 53.050 0.013 0.000 0.858 220 N CB 0.307 38.853 38.487 0.099 0.000 0.970 220 N HN 0.020 nan 8.380 nan 0.000 0.471 221 L N 1.590 122.740 121.223 -0.121 0.000 2.375 221 L HA 0.399 4.740 4.340 0.001 0.000 0.271 221 L C -1.843 174.895 176.870 -0.219 0.000 1.107 221 L CA -2.045 52.653 54.840 -0.237 0.000 0.806 221 L CB 0.502 42.430 42.059 -0.217 0.000 1.146 221 L HN -0.070 nan 8.230 nan 0.000 0.447 222 P HA 0.043 nan 4.420 nan 0.000 0.273 222 P C 0.063 177.279 177.300 -0.140 0.000 1.250 222 P CA -0.505 62.496 63.100 -0.164 0.000 0.793 222 P CB 0.938 32.564 31.700 -0.123 0.000 1.011 223 K N 0.252 120.604 120.400 -0.081 0.000 2.032 223 K HA -0.110 4.211 4.320 0.001 0.000 0.209 223 K C 0.807 177.377 176.600 -0.050 0.000 1.048 223 K CA 1.427 57.676 56.287 -0.063 0.000 0.927 223 K CB -0.072 32.404 32.500 -0.040 0.000 0.712 223 K HN 0.346 nan 8.250 nan 0.000 0.441 224 K N 1.793 122.175 120.400 -0.029 0.000 2.253 224 K HA 0.065 4.385 4.320 0.001 0.000 0.277 224 K C -0.949 175.652 176.600 0.002 0.000 1.053 224 K CA -0.235 56.053 56.287 0.001 0.000 0.892 224 K CB 0.691 33.209 32.500 0.030 0.000 1.102 224 K HN 0.300 nan 8.250 nan 0.000 0.469 225 N N 1.391 120.093 118.700 0.003 0.000 2.494 225 N HA 0.206 4.947 4.740 0.001 0.000 0.270 225 N C -0.113 175.494 175.510 0.161 0.000 1.285 225 N CA -0.794 52.267 53.050 0.017 0.000 0.812 225 N CB 1.067 39.370 38.487 -0.307 0.000 1.557 225 N HN 0.022 nan 8.380 nan 0.000 0.487 226 K N 0.468 121.092 120.400 0.373 0.000 2.439 226 K HA 0.083 4.403 4.320 0.001 0.000 0.197 226 K C 1.015 177.688 176.600 0.121 0.000 1.041 226 K CA 0.487 56.885 56.287 0.185 0.000 0.970 226 K CB -0.358 32.217 32.500 0.125 0.000 0.773 226 K HN 0.486 nan 8.250 nan 0.000 0.479 227 V N 0.867 120.844 119.914 0.106 0.000 2.374 227 V HA -0.103 4.018 4.120 0.001 0.000 0.241 227 V C 2.103 178.220 176.094 0.038 0.000 1.034 227 V CA 2.128 64.466 62.300 0.064 0.000 1.037 227 V CB -0.277 31.572 31.823 0.043 0.000 0.682 227 V HN 0.445 nan 8.190 nan 0.000 0.463 228 T N -3.521 111.043 114.554 0.016 0.000 3.054 228 T HA 0.467 4.817 4.350 0.001 0.000 0.255 228 T C 1.364 176.069 174.700 0.009 0.000 1.035 228 T CA 1.143 63.247 62.100 0.007 0.000 0.941 228 T CB 0.950 69.811 68.868 -0.013 0.000 1.026 228 T HN 0.843 nan 8.240 nan 0.000 0.533 229 G N 1.515 110.326 108.800 0.019 0.000 4.886 229 G HA2 -0.251 3.710 3.960 0.001 0.000 0.305 229 G HA3 -0.251 3.710 3.960 0.001 0.000 0.305 229 G C -0.174 174.731 174.900 0.007 0.000 1.483 229 G CA 0.006 45.119 45.100 0.021 0.000 1.029 229 G HN 1.123 nan 8.290 nan 0.000 0.746 230 V N 1.758 121.670 119.914 -0.004 0.000 2.569 230 V HA 0.541 4.662 4.120 0.001 0.000 0.301 230 V C 0.186 176.265 176.094 -0.025 0.000 1.044 230 V CA -0.885 61.407 62.300 -0.013 0.000 0.874 230 V CB 1.662 33.481 31.823 -0.007 0.000 1.002 230 V HN 0.624 nan 8.190 nan 0.000 0.424 231 K N 1.548 121.924 120.400 -0.040 0.000 2.219 231 K HA 0.426 4.746 4.320 0.001 0.000 0.258 231 K C 0.601 177.175 176.600 -0.044 0.000 1.008 231 K CA -0.050 56.206 56.287 -0.052 0.000 0.928 231 K CB 0.968 33.424 32.500 -0.074 0.000 0.983 231 K HN 0.754 nan 8.250 nan 0.000 0.484 232 S N 0.575 116.247 115.700 -0.047 0.000 2.585 232 S HA 0.001 4.472 4.470 0.001 0.000 0.273 232 S C 0.329 174.902 174.600 -0.045 0.000 1.339 232 S CA -0.450 57.727 58.200 -0.038 0.000 1.028 232 S CB 0.589 63.769 63.200 -0.034 0.000 0.906 232 S HN 0.466 nan 8.310 nan 0.000 0.528 233 D N 1.051 121.429 120.400 -0.036 0.000 2.347 233 D HA 0.075 4.715 4.640 0.001 0.000 0.213 233 D C -0.076 176.201 176.300 -0.039 0.000 0.985 233 D CA 0.510 54.487 54.000 -0.038 0.000 0.879 233 D CB -0.169 40.613 40.800 -0.030 0.000 0.919 233 D HN 0.662 nan 8.370 nan 0.000 0.526 234 D N 0.930 121.311 120.400 -0.032 0.000 2.344 234 D HA -0.011 4.629 4.640 0.001 0.000 0.253 234 D C 1.202 177.486 176.300 -0.026 0.000 1.255 234 D CA 0.098 54.087 54.000 -0.019 0.000 0.894 234 D CB 0.795 41.595 40.800 0.001 0.000 1.067 234 D HN -0.073 nan 8.370 nan 0.000 0.492 235 Q N 2.920 122.699 119.800 -0.035 0.000 2.112 235 Q HA -0.228 4.113 4.340 0.001 0.000 0.206 235 Q C 1.457 177.416 176.000 -0.067 0.000 0.987 235 Q CA 1.294 57.054 55.803 -0.071 0.000 0.858 235 Q CB -0.140 28.558 28.738 -0.067 0.000 0.905 235 Q HN 0.719 nan 8.270 nan 0.000 0.420 236 F N 1.016 120.869 119.950 -0.161 0.000 2.269 236 F HA -0.194 4.333 4.527 0.001 0.000 0.301 236 F C 2.076 177.772 175.800 -0.173 0.000 1.082 236 F CA 1.634 59.526 58.000 -0.180 0.000 1.360 236 F CB 0.146 39.067 39.000 -0.131 0.000 1.041 236 F HN 0.114 nan 8.300 nan 0.000 0.512 237 E N 0.208 120.432 120.200 0.039 0.000 2.230 237 E HA -0.100 4.250 4.350 0.001 0.000 0.192 237 E C 1.299 177.821 176.600 -0.131 0.000 0.987 237 E CA 1.122 57.512 56.400 -0.017 0.000 0.841 237 E CB -0.185 29.528 29.700 0.020 0.000 0.783 237 E HN 0.308 nan 8.360 nan 0.000 0.481 238 E N -0.299 119.796 120.200 -0.174 0.000 2.558 238 E HA 0.091 4.442 4.350 0.001 0.000 0.205 238 E C 0.919 177.306 176.600 -0.355 0.000 1.006 238 E CA 0.390 56.654 56.400 -0.227 0.000 0.961 238 E CB 0.792 30.380 29.700 -0.186 0.000 1.044 238 E HN 0.260 nan 8.360 nan 0.000 0.465 239 S N -0.219 115.222 115.700 -0.432 0.000 2.387 239 S HA 0.031 4.501 4.470 0.001 0.000 0.221 239 S C 0.731 175.021 174.600 -0.517 0.000 1.041 239 S CA 0.259 58.103 58.200 -0.593 0.000 0.959 239 S CB 0.070 62.851 63.200 -0.699 0.000 0.843 239 S HN 0.050 nan 8.310 nan 0.000 0.488 240 F N 2.615 122.271 119.950 -0.490 0.000 2.798 240 F HA 0.551 5.079 4.527 0.001 0.000 0.333 240 F C -0.030 175.275 175.800 -0.826 0.000 1.324 240 F CA -1.384 56.269 58.000 -0.579 0.000 1.183 240 F CB 0.127 38.967 39.000 -0.267 0.000 1.132 240 F HN 0.215 nan 8.300 nan 0.000 0.521 241 K N 1.265 121.349 120.400 -0.526 0.000 2.264 241 K HA 0.488 4.808 4.320 0.001 0.000 0.277 241 K C -1.219 175.137 176.600 -0.407 0.000 1.067 241 K CA -0.043 56.019 56.287 -0.374 0.000 0.900 241 K CB 0.360 32.742 32.500 -0.196 0.000 1.124 241 K HN 0.021 nan 8.250 nan 0.000 0.469 242 F N 4.234 124.244 119.950 0.100 0.000 2.415 242 F HA 0.214 4.742 4.527 0.001 0.000 0.348 242 F C 1.030 176.843 175.800 0.021 0.000 1.119 242 F CA -0.727 57.319 58.000 0.076 0.000 1.069 242 F CB 1.707 40.726 39.000 0.032 0.000 1.124 242 F HN 0.374 nan 8.300 nan 0.000 0.472 243 V N 0.734 120.741 119.914 0.154 0.000 3.485 243 V HA 0.480 4.601 4.120 0.001 0.000 0.280 243 V C -0.261 175.819 176.094 -0.024 0.000 1.495 243 V CA -0.095 62.238 62.300 0.055 0.000 1.018 243 V CB 0.005 31.849 31.823 0.034 0.000 0.818 243 V HN 0.585 nan 8.190 nan 0.000 0.436 244 L N 0.989 122.165 121.223 -0.079 0.000 2.434 244 L HA 0.597 4.938 4.340 0.001 0.000 0.260 244 L C -2.896 173.772 176.870 -0.336 0.000 0.983 244 L CA -1.642 53.020 54.840 -0.297 0.000 0.820 244 L CB 3.040 44.874 42.059 -0.375 0.000 1.361 244 L HN -0.096 nan 8.230 nan 0.000 0.410 245 P HA 0.186 nan 4.420 nan 0.000 0.268 245 P C -0.214 176.822 177.300 -0.440 0.000 1.485 245 P CA 0.075 62.943 63.100 -0.386 0.000 1.102 245 P CB 0.736 32.273 31.700 -0.273 0.000 1.501 246 G N 1.632 110.199 108.800 -0.388 0.000 3.175 246 G HA2 0.659 4.619 3.960 0.001 0.000 0.153 246 G HA3 0.659 4.619 3.960 0.001 0.000 0.153 246 G C -1.339 173.169 174.900 -0.653 0.000 1.216 246 G CA -0.390 44.477 45.100 -0.388 0.000 0.943 246 G HN 0.296 nan 8.290 nan 0.000 0.611 247 Y N -1.842 118.392 120.300 -0.111 0.000 2.728 247 Y HA 0.487 5.037 4.550 0.001 0.000 0.330 247 Y C -0.511 175.224 175.900 -0.276 0.000 1.234 247 Y CA -1.076 56.938 58.100 -0.143 0.000 1.070 247 Y CB 1.783 40.192 38.460 -0.085 0.000 1.300 247 Y HN 0.416 nan 8.280 nan 0.000 0.467 248 N N 1.044 119.670 118.700 -0.123 0.000 2.621 248 N HA 0.332 5.073 4.740 0.001 0.000 0.237 248 N C -0.928 174.498 175.510 -0.140 0.000 0.997 248 N CA -0.413 52.429 53.050 -0.347 0.000 0.918 248 N CB 1.052 39.250 38.487 -0.482 0.000 1.122 248 N HN 0.563 nan 8.380 nan 0.000 0.510 249 V N 1.099 120.951 119.914 -0.103 0.000 2.915 249 V HA 0.503 4.624 4.120 0.001 0.000 0.364 249 V C 0.498 176.566 176.094 -0.043 0.000 1.354 249 V CA -0.763 61.499 62.300 -0.063 0.000 1.213 249 V CB -0.747 31.034 31.823 -0.070 0.000 1.268 249 V HN 0.314 nan 8.190 nan 0.000 0.557 250 R N 2.827 123.293 120.500 -0.056 0.000 2.590 250 R HA 0.356 4.696 4.340 0.001 0.000 0.274 250 R C -2.192 174.119 176.300 0.019 0.000 1.061 250 R CA -0.969 55.126 56.100 -0.009 0.000 1.081 250 R CB 0.557 30.855 30.300 -0.003 0.000 0.984 250 R HN 0.411 nan 8.270 nan 0.000 0.448 251 P HA 0.199 nan 4.420 nan 0.000 0.280 251 P C -0.581 176.756 177.300 0.062 0.000 1.272 251 P CA -0.457 62.670 63.100 0.045 0.000 0.819 251 P CB 0.884 32.609 31.700 0.041 0.000 1.122 252 L N 1.113 122.376 121.223 0.066 0.000 2.379 252 L HA 0.197 4.538 4.340 0.001 0.000 0.269 252 L C 1.986 178.913 176.870 0.095 0.000 1.084 252 L CA -0.603 54.294 54.840 0.096 0.000 0.802 252 L CB 0.525 42.642 42.059 0.097 0.000 1.175 252 L HN 0.373 nan 8.230 nan 0.000 0.448 253 E N 1.420 121.701 120.200 0.136 0.000 2.118 253 E HA -0.201 4.150 4.350 0.001 0.000 0.195 253 E C 1.910 178.560 176.600 0.083 0.000 0.992 253 E CA 1.568 58.056 56.400 0.147 0.000 0.804 253 E CB 0.017 29.823 29.700 0.178 0.000 0.741 253 E HN 0.607 nan 8.360 nan 0.000 0.458 254 M N -0.004 119.642 119.600 0.077 0.000 2.080 254 M HA -0.180 4.300 4.480 0.001 0.000 0.260 254 M C 2.402 178.649 176.300 -0.089 0.000 1.068 254 M CA 1.421 56.713 55.300 -0.014 0.000 1.109 254 M CB -0.230 32.394 32.600 0.040 0.000 1.342 254 M HN -0.062 nan 8.290 nan 0.000 0.405 255 S N 0.304 115.977 115.700 -0.045 0.000 2.383 255 S HA -0.113 4.358 4.470 0.001 0.000 0.229 255 S C 1.953 176.411 174.600 -0.237 0.000 1.030 255 S CA 1.403 59.545 58.200 -0.096 0.000 1.002 255 S CB -0.840 62.337 63.200 -0.039 0.000 0.829 255 S HN 0.708 nan 8.310 nan 0.000 0.467 256 G N 1.336 110.031 108.800 -0.175 0.000 2.421 256 G HA2 -0.063 3.898 3.960 0.001 0.000 0.216 256 G HA3 -0.063 3.898 3.960 0.001 0.000 0.216 256 G C 1.590 176.386 174.900 -0.174 0.000 1.171 256 G CA 0.907 45.882 45.100 -0.207 0.000 0.775 256 G HN 0.579 nan 8.290 nan 0.000 0.543 257 A N 0.764 123.469 122.820 -0.192 0.000 1.877 257 A HA 0.013 4.334 4.320 0.001 0.000 0.216 257 A C 2.419 179.801 177.584 -0.337 0.000 1.186 257 A CA 1.436 53.225 52.037 -0.414 0.000 0.620 257 A CB -0.401 18.145 19.000 -0.758 0.000 0.822 257 A HN 0.380 nan 8.150 nan 0.000 0.443 258 I N -0.296 120.066 120.570 -0.347 0.000 2.226 258 I HA -0.187 3.984 4.170 0.001 0.000 0.245 258 I C 2.683 178.644 176.117 -0.259 0.000 1.100 258 I CA 1.065 62.122 61.300 -0.404 0.000 1.374 258 I CB -0.574 37.157 38.000 -0.448 0.000 1.057 258 I HN 0.393 nan 8.210 nan 0.000 0.413 259 G N 1.133 109.770 108.800 -0.272 0.000 2.440 259 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 259 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 259 G C 1.705 176.713 174.900 0.180 0.000 1.154 259 G CA 0.671 45.639 45.100 -0.220 0.000 0.767 259 G HN 0.319 nan 8.290 nan 0.000 0.552 260 I N 0.542 121.212 120.570 0.167 0.000 2.163 260 I HA -0.147 4.024 4.170 0.001 0.000 0.243 260 I C 2.740 178.900 176.117 0.072 0.000 1.085 260 I CA 1.106 62.537 61.300 0.218 0.000 1.347 260 I CB -0.091 38.001 38.000 0.152 0.000 1.044 260 I HN 0.099 nan 8.210 nan 0.000 0.408 261 E N 0.449 120.631 120.200 -0.029 0.000 2.106 261 E HA -0.201 4.150 4.350 0.001 0.000 0.192 261 E C 2.194 178.766 176.600 -0.047 0.000 0.984 261 E CA 0.943 57.301 56.400 -0.069 0.000 0.806 261 E CB -0.324 29.288 29.700 -0.146 0.000 0.750 261 E HN 0.525 nan 8.360 nan 0.000 0.458 262 Q N 0.450 120.251 119.800 0.001 0.000 2.096 262 Q HA -0.088 4.253 4.340 0.001 0.000 0.204 262 Q C 2.550 178.560 176.000 0.016 0.000 0.982 262 Q CA 0.745 56.590 55.803 0.070 0.000 0.850 262 Q CB -0.391 28.468 28.738 0.201 0.000 0.901 262 Q HN 0.345 nan 8.270 nan 0.000 0.422 263 L N 0.618 121.888 121.223 0.079 0.000 2.081 263 L HA -0.232 4.108 4.340 0.001 0.000 0.212 263 L C 2.368 179.170 176.870 -0.113 0.000 1.080 263 L CA 1.348 56.189 54.840 0.002 0.000 0.754 263 L CB -0.308 41.766 42.059 0.025 0.000 0.893 263 L HN 0.211 nan 8.230 nan 0.000 0.433 264 K N -0.187 120.150 120.400 -0.105 0.000 2.211 264 K HA -0.145 4.176 4.320 0.001 0.000 0.203 264 K C 2.012 178.484 176.600 -0.213 0.000 1.050 264 K CA 1.008 57.214 56.287 -0.136 0.000 0.945 264 K CB 0.050 32.493 32.500 -0.095 0.000 0.732 264 K HN 0.270 nan 8.250 nan 0.000 0.451 265 K N 0.433 120.636 120.400 -0.328 0.000 2.305 265 K HA -0.014 4.306 4.320 0.001 0.000 0.199 265 K C 1.844 177.931 176.600 -0.857 0.000 1.047 265 K CA 0.120 56.020 56.287 -0.644 0.000 0.976 265 K CB 0.038 32.006 32.500 -0.886 0.000 0.765 265 K HN -0.030 nan 8.250 nan 0.000 0.474 266 L N 2.274 123.183 121.223 -0.525 0.000 2.021 266 L HA -0.184 4.156 4.340 0.001 0.000 0.215 266 L C -1.251 175.544 176.870 -0.126 0.000 1.074 266 L CA 2.116 56.809 54.840 -0.245 0.000 0.760 266 L CB -0.978 41.053 42.059 -0.047 0.000 0.889 266 L HN 0.050 nan 8.230 nan 0.000 0.433 267 P HA -0.210 nan 4.420 nan 0.000 0.216 267 P C 1.533 178.827 177.300 -0.009 0.000 1.150 267 P CA 1.789 64.851 63.100 -0.063 0.000 0.843 267 P CB -0.160 31.488 31.700 -0.086 0.000 0.787 268 R N -1.171 119.293 120.500 -0.058 0.000 2.062 268 R HA -0.101 4.239 4.340 0.001 0.000 0.229 268 R C 2.029 178.445 176.300 0.193 0.000 1.128 268 R CA 1.364 57.483 56.100 0.032 0.000 0.960 268 R CB -0.888 29.408 30.300 -0.008 0.000 0.855 268 R HN -0.033 nan 8.270 nan 0.000 0.432 269 F N 1.295 121.279 119.950 0.056 0.000 2.091 269 F HA -0.227 4.301 4.527 0.001 0.000 0.299 269 F C 2.259 178.121 175.800 0.103 0.000 1.103 269 F CA 0.752 58.794 58.000 0.071 0.000 1.228 269 F CB -0.754 38.298 39.000 0.087 0.000 0.984 269 F HN 0.060 nan 8.300 nan 0.000 0.477 270 I N -0.688 120.075 120.570 0.321 0.000 2.315 270 I HA -0.228 3.942 4.170 0.001 0.000 0.248 270 I C 2.695 178.945 176.117 0.222 0.000 1.117 270 I CA 1.261 62.722 61.300 0.269 0.000 1.404 270 I CB -1.715 36.409 38.000 0.208 0.000 1.071 270 I HN 0.132 nan 8.210 nan 0.000 0.419 271 S N 0.748 116.555 115.700 0.177 0.000 2.351 271 S HA -0.150 4.320 4.470 0.001 0.000 0.220 271 S C 2.229 176.924 174.600 0.158 0.000 1.035 271 S CA 1.938 60.228 58.200 0.149 0.000 1.031 271 S CB -0.344 62.923 63.200 0.112 0.000 0.928 271 S HN 0.218 nan 8.310 nan 0.000 0.433 272 V N 2.188 122.194 119.914 0.153 0.000 2.343 272 V HA -0.132 3.989 4.120 0.001 0.000 0.247 272 V C 2.726 178.892 176.094 0.120 0.000 1.051 272 V CA 2.034 64.403 62.300 0.117 0.000 1.036 272 V CB -0.789 31.084 31.823 0.084 0.000 0.654 272 V HN 0.426 nan 8.190 nan 0.000 0.451 273 R N -0.231 120.357 120.500 0.148 0.000 2.081 273 R HA -0.125 4.216 4.340 0.001 0.000 0.235 273 R C 2.559 178.984 176.300 0.208 0.000 1.131 273 R CA 1.514 57.708 56.100 0.157 0.000 0.960 273 R CB -0.291 30.121 30.300 0.186 0.000 0.856 273 R HN 0.497 nan 8.270 nan 0.000 0.436 274 R N 0.299 120.939 120.500 0.234 0.000 2.115 274 R HA -0.026 4.315 4.340 0.001 0.000 0.226 274 R C 2.194 178.587 176.300 0.155 0.000 1.100 274 R CA 0.826 57.057 56.100 0.217 0.000 0.980 274 R CB -0.037 30.426 30.300 0.272 0.000 0.875 274 R HN 0.112 nan 8.270 nan 0.000 0.445 275 K N 0.522 121.033 120.400 0.185 0.000 2.057 275 K HA -0.086 4.235 4.320 0.001 0.000 0.207 275 K C 1.684 178.477 176.600 0.321 0.000 1.049 275 K CA 1.095 57.522 56.287 0.233 0.000 0.931 275 K CB -0.130 32.524 32.500 0.256 0.000 0.714 275 K HN 0.139 nan 8.250 nan 0.000 0.440 276 N N 1.173 120.044 118.700 0.285 0.000 2.043 276 N HA -0.174 4.566 4.740 0.001 0.000 0.193 276 N C 1.767 177.477 175.510 0.333 0.000 1.037 276 N CA 1.564 54.825 53.050 0.352 0.000 0.851 276 N CB -0.464 38.185 38.487 0.270 0.000 1.027 276 N HN 0.182 nan 8.380 nan 0.000 0.422 277 A N 1.095 124.007 122.820 0.154 0.000 1.908 277 A HA -0.193 4.128 4.320 0.001 0.000 0.218 277 A C 2.165 179.651 177.584 -0.164 0.000 1.181 277 A CA 1.602 53.487 52.037 -0.253 0.000 0.627 277 A CB -0.592 17.649 19.000 -1.264 0.000 0.818 277 A HN 0.404 nan 8.150 nan 0.000 0.445 278 E N -1.581 118.610 120.200 -0.015 0.000 2.051 278 E HA -0.237 4.114 4.350 0.001 0.000 0.192 278 E C 1.875 178.523 176.600 0.081 0.000 0.991 278 E CA 1.549 57.972 56.400 0.039 0.000 0.799 278 E CB -0.302 29.451 29.700 0.089 0.000 0.748 278 E HN 0.713 nan 8.360 nan 0.000 0.449 279 Y N 0.289 120.617 120.300 0.047 0.000 2.097 279 Y HA -0.285 4.266 4.550 0.001 0.000 0.282 279 Y C 2.100 178.037 175.900 0.061 0.000 1.152 279 Y CA 2.182 60.301 58.100 0.031 0.000 1.136 279 Y CB -0.647 37.886 38.460 0.121 0.000 0.975 279 Y HN 0.160 nan 8.280 nan 0.000 0.498 280 F N 0.124 120.095 119.950 0.036 0.000 2.069 280 F HA -0.282 4.246 4.527 0.001 0.000 0.298 280 F C 1.935 177.673 175.800 -0.104 0.000 1.113 280 F CA 1.964 59.879 58.000 -0.141 0.000 1.214 280 F CB -0.694 37.845 39.000 -0.768 0.000 0.978 280 F HN 0.038 nan 8.300 nan 0.000 0.474 281 L N -0.017 121.110 121.223 -0.160 0.000 2.141 281 L HA -0.199 4.142 4.340 0.001 0.000 0.209 281 L C 2.045 178.810 176.870 -0.175 0.000 1.094 281 L CA 1.758 56.473 54.840 -0.208 0.000 0.763 281 L CB -0.751 41.281 42.059 -0.044 0.000 0.908 281 L HN 0.200 nan 8.230 nan 0.000 0.437 282 D N -0.182 120.117 120.400 -0.168 0.000 2.178 282 D HA -0.164 4.476 4.640 0.001 0.000 0.202 282 D C 2.159 178.305 176.300 -0.256 0.000 0.974 282 D CA 0.939 54.826 54.000 -0.187 0.000 0.841 282 D CB 0.263 40.941 40.800 -0.205 0.000 0.953 282 D HN 0.021 nan 8.370 nan 0.000 0.478 283 K N -0.859 119.350 120.400 -0.319 0.000 2.296 283 K HA -0.024 4.297 4.320 0.001 0.000 0.200 283 K C 0.788 177.093 176.600 -0.492 0.000 1.048 283 K CA 0.517 56.575 56.287 -0.381 0.000 0.966 283 K CB 0.137 32.436 32.500 -0.334 0.000 0.754 283 K HN 0.294 nan 8.250 nan 0.000 0.466 284 F N 0.672 120.379 119.950 -0.405 0.000 2.706 284 F HA 0.166 4.693 4.527 0.001 0.000 0.308 284 F C 1.949 177.639 175.800 -0.183 0.000 1.095 284 F CA -0.226 57.581 58.000 -0.321 0.000 1.244 284 F CB 0.267 38.914 39.000 -0.588 0.000 1.063 284 F HN -0.165 nan 8.300 nan 0.000 0.582 285 K N 0.503 120.866 120.400 -0.061 0.000 2.066 285 K HA -0.257 4.063 4.320 0.001 0.000 0.221 285 K C 0.198 176.799 176.600 0.002 0.000 1.056 285 K CA 2.221 58.492 56.287 -0.026 0.000 0.950 285 K CB -0.202 32.265 32.500 -0.055 0.000 0.726 285 K HN 0.104 nan 8.250 nan 0.000 0.456 286 D N -0.024 120.354 120.400 -0.036 0.000 3.035 286 D HA 0.010 4.650 4.640 0.001 0.000 0.290 286 D C -0.626 175.646 176.300 -0.046 0.000 1.360 286 D CA -0.097 53.886 54.000 -0.027 0.000 0.862 286 D CB -0.108 40.664 40.800 -0.046 0.000 1.078 286 D HN 0.281 nan 8.370 nan 0.000 0.487 287 H N 2.323 121.334 119.070 -0.100 0.000 2.886 287 H HA 0.026 4.582 4.556 0.001 0.000 0.329 287 H C -1.238 174.022 175.328 -0.113 0.000 1.044 287 H CA -0.827 55.126 56.048 -0.157 0.000 1.456 287 H CB 1.672 31.360 29.762 -0.124 0.000 1.464 287 H HN 0.029 nan 8.280 nan 0.000 0.573 288 P HA -0.196 nan 4.420 nan 0.000 0.217 288 P C 0.288 177.701 177.300 0.188 0.000 1.148 288 P CA 1.732 64.776 63.100 -0.093 0.000 0.828 288 P CB -0.086 31.549 31.700 -0.108 0.000 0.783 289 Y N -3.384 117.114 120.300 0.330 0.000 2.717 289 Y HA 0.571 5.122 4.550 0.001 0.000 0.250 289 Y C 0.103 176.154 175.900 0.252 0.000 1.149 289 Y CA -0.946 57.317 58.100 0.272 0.000 1.211 289 Y CB -0.278 38.285 38.460 0.171 0.000 1.289 289 Y HN -0.275 nan 8.280 nan 0.000 0.552 290 L N 1.831 123.144 121.223 0.150 0.000 2.386 290 L HA 0.539 4.880 4.340 0.001 0.000 0.271 290 L C -1.214 175.738 176.870 0.138 0.000 0.993 290 L CA -0.898 53.932 54.840 -0.015 0.000 0.819 290 L CB 2.077 43.805 42.059 -0.551 0.000 1.294 290 L HN -0.005 nan 8.230 nan 0.000 0.414 291 D N 1.566 122.091 120.400 0.208 0.000 2.185 291 D HA 0.523 5.164 4.640 0.001 0.000 0.247 291 D C -0.439 176.017 176.300 0.260 0.000 1.027 291 D CA -0.119 54.008 54.000 0.212 0.000 0.861 291 D CB 2.684 43.597 40.800 0.187 0.000 1.202 291 D HN 0.240 nan 8.370 nan 0.000 0.453 292 V N -0.294 119.761 119.914 0.235 0.000 2.975 292 V HA 0.478 4.598 4.120 0.001 0.000 0.318 292 V C 0.154 176.404 176.094 0.259 0.000 1.077 292 V CA -1.014 61.444 62.300 0.263 0.000 1.000 292 V CB 1.489 33.479 31.823 0.279 0.000 1.066 292 V HN 0.455 nan 8.190 nan 0.000 0.452 293 Q N 1.127 121.111 119.800 0.305 0.000 2.330 293 Q HA 0.124 4.465 4.340 0.001 0.000 0.279 293 Q C -0.077 176.077 176.000 0.256 0.000 1.024 293 Q CA 0.195 56.136 55.803 0.229 0.000 0.900 293 Q CB 0.590 29.426 28.738 0.162 0.000 1.221 293 Q HN 0.863 nan 8.270 nan 0.000 0.396 294 Q N 3.449 123.337 119.800 0.146 0.000 2.314 294 Q HA 0.062 4.402 4.340 0.001 0.000 0.257 294 Q C -0.872 175.177 176.000 0.082 0.000 0.975 294 Q CA -0.133 55.751 55.803 0.135 0.000 0.933 294 Q CB 0.835 29.624 28.738 0.085 0.000 1.195 294 Q HN 0.585 nan 8.270 nan 0.000 0.426 295 E N 2.711 123.000 120.200 0.148 0.000 2.344 295 E HA 0.100 4.451 4.350 0.001 0.000 0.270 295 E C -1.018 175.621 176.600 0.065 0.000 1.021 295 E CA 0.114 56.563 56.400 0.082 0.000 0.887 295 E CB 0.830 30.689 29.700 0.265 0.000 0.997 295 E HN 0.510 nan 8.360 nan 0.000 0.429 296 T N 3.102 117.664 114.554 0.013 0.000 2.823 296 T HA 0.520 4.870 4.350 0.001 0.000 0.279 296 T C 0.337 175.128 174.700 0.151 0.000 0.998 296 T CA -0.038 62.105 62.100 0.071 0.000 0.994 296 T CB 1.503 70.350 68.868 -0.034 0.000 0.960 296 T HN 0.857 nan 8.240 nan 0.000 0.448 297 G N 3.114 112.072 108.800 0.263 0.000 2.614 297 G HA2 -0.237 3.723 3.960 0.001 0.000 0.303 297 G HA3 -0.237 3.723 3.960 0.001 0.000 0.303 297 G C -0.550 174.440 174.900 0.151 0.000 1.270 297 G CA -0.007 45.229 45.100 0.226 0.000 0.988 297 G HN 0.767 nan 8.290 nan 0.000 0.551 298 E N 0.623 120.914 120.200 0.152 0.000 2.149 298 E HA 0.471 4.822 4.350 0.001 0.000 0.255 298 E C -0.099 176.572 176.600 0.119 0.000 0.888 298 E CA -0.092 56.403 56.400 0.159 0.000 0.742 298 E CB 1.491 31.284 29.700 0.155 0.000 1.164 298 E HN 0.525 nan 8.360 nan 0.000 0.422 299 S N 1.426 117.148 115.700 0.036 0.000 2.579 299 S HA 0.028 4.499 4.470 0.001 0.000 0.275 299 S C 1.159 175.741 174.600 -0.031 0.000 1.345 299 S CA -0.143 57.928 58.200 -0.214 0.000 1.031 299 S CB 0.719 63.398 63.200 -0.870 0.000 0.892 299 S HN 0.522 nan 8.310 nan 0.000 0.529 300 S N 2.843 118.535 115.700 -0.014 0.000 2.577 300 S HA 0.100 4.571 4.470 0.001 0.000 0.219 300 S C -0.189 174.649 174.600 0.397 0.000 0.962 300 S CA -0.430 57.902 58.200 0.220 0.000 0.921 300 S CB -0.928 62.318 63.200 0.076 0.000 0.789 300 S HN 0.879 nan 8.310 nan 0.000 0.497 301 W N 0.910 122.317 121.300 0.178 0.000 6.228 301 W HA -0.279 4.382 4.660 0.001 0.000 0.430 301 W C 0.582 177.056 176.519 -0.076 0.000 1.759 301 W CA 0.001 57.371 57.345 0.042 0.000 1.013 301 W CB -2.405 27.079 29.460 0.041 0.000 2.940 301 W HN 0.489 nan 8.180 nan 0.000 1.326 302 F N 1.062 120.961 119.950 -0.085 0.000 2.134 302 F HA 0.112 4.639 4.527 0.001 0.000 0.299 302 F C 1.697 177.273 175.800 -0.373 0.000 1.097 302 F CA 2.312 60.144 58.000 -0.280 0.000 1.264 302 F CB 0.113 38.978 39.000 -0.226 0.000 1.001 302 F HN 0.053 nan 8.300 nan 0.000 0.479 303 G N -1.651 107.041 108.800 -0.180 0.000 2.663 303 G HA2 0.425 4.386 3.960 0.001 0.000 0.299 303 G HA3 0.425 4.386 3.960 0.001 0.000 0.299 303 G C -1.894 172.761 174.900 -0.407 0.000 1.372 303 G CA -0.875 44.029 45.100 -0.326 0.000 0.781 303 G HN -0.007 nan 8.290 nan 0.000 0.491 304 F N 2.003 121.930 119.950 -0.039 0.000 2.382 304 F HA 0.457 4.985 4.527 0.001 0.000 0.361 304 F C 0.938 176.539 175.800 -0.332 0.000 1.109 304 F CA -0.863 56.906 58.000 -0.385 0.000 1.031 304 F CB 2.171 40.511 39.000 -1.100 0.000 1.234 304 F HN 0.483 nan 8.300 nan 0.000 0.445 305 S N 2.608 118.303 115.700 -0.008 0.000 2.632 305 S HA 0.701 5.171 4.470 0.001 0.000 0.271 305 S C -0.933 173.523 174.600 -0.240 0.000 1.260 305 S CA -0.485 57.703 58.200 -0.021 0.000 1.010 305 S CB 1.184 64.433 63.200 0.080 0.000 0.965 305 S HN 0.443 nan 8.310 nan 0.000 0.534 306 F N 0.201 120.264 119.950 0.189 0.000 2.556 306 F HA 0.566 5.094 4.527 0.001 0.000 0.314 306 F C -0.286 175.591 175.800 0.128 0.000 1.106 306 F CA -1.129 56.942 58.000 0.118 0.000 0.911 306 F CB 1.867 40.897 39.000 0.050 0.000 1.190 306 F HN 0.368 nan 8.300 nan 0.000 0.448 307 I N 4.506 125.277 120.570 0.335 0.000 2.447 307 I HA 0.329 4.499 4.170 0.001 0.000 0.287 307 I C -0.181 176.101 176.117 0.275 0.000 1.023 307 I CA -0.591 60.876 61.300 0.278 0.000 1.083 307 I CB 1.836 40.003 38.000 0.279 0.000 1.245 307 I HN 0.506 nan 8.210 nan 0.000 0.434 308 I N 6.356 127.069 120.570 0.237 0.000 2.683 308 I HA -0.054 4.116 4.170 0.001 0.000 0.286 308 I C 1.012 177.316 176.117 0.311 0.000 1.175 308 I CA 0.169 61.617 61.300 0.246 0.000 1.429 308 I CB 0.134 38.237 38.000 0.173 0.000 1.371 308 I HN 0.351 nan 8.210 nan 0.000 0.569 309 K N 6.688 127.258 120.400 0.282 0.000 2.382 309 K HA 0.072 4.393 4.320 0.001 0.000 0.275 309 K C 0.154 176.900 176.600 0.243 0.000 1.009 309 K CA -0.507 55.924 56.287 0.241 0.000 0.970 309 K CB 0.481 33.103 32.500 0.203 0.000 0.934 309 K HN 0.490 nan 8.250 nan 0.000 0.479 310 K N 2.550 123.068 120.400 0.198 0.000 2.401 310 K HA -0.111 4.209 4.320 0.001 0.000 0.278 310 K C -0.620 176.052 176.600 0.121 0.000 1.018 310 K CA 0.366 56.761 56.287 0.180 0.000 0.981 310 K CB 0.308 32.831 32.500 0.040 0.000 0.933 310 K HN 0.596 nan 8.250 nan 0.000 0.477 311 D N 1.810 122.277 120.400 0.112 0.000 2.907 311 D HA -0.154 4.487 4.640 0.001 0.000 0.226 311 D C 0.675 177.015 176.300 0.067 0.000 1.141 311 D CA 1.471 55.514 54.000 0.072 0.000 0.779 311 D CB -1.470 39.362 40.800 0.053 0.000 1.095 311 D HN 0.646 nan 8.370 nan 0.000 0.430 312 S N -1.569 114.182 115.700 0.084 0.000 2.470 312 S HA 0.337 4.808 4.470 0.001 0.000 0.222 312 S C 1.949 176.554 174.600 0.009 0.000 1.024 312 S CA 1.394 59.638 58.200 0.074 0.000 0.931 312 S CB 0.960 64.244 63.200 0.141 0.000 0.791 312 S HN 1.076 nan 8.310 nan 0.000 0.513 313 G N 0.706 109.513 108.800 0.011 0.000 2.241 313 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 313 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 313 G C 0.153 175.024 174.900 -0.049 0.000 0.998 313 G CA -0.031 45.058 45.100 -0.019 0.000 0.621 313 G HN 0.837 nan 8.290 nan 0.000 0.519 314 V N 2.774 122.644 119.914 -0.074 0.000 2.694 314 V HA 0.337 4.457 4.120 0.001 0.000 0.306 314 V C 1.090 177.156 176.094 -0.046 0.000 1.054 314 V CA 0.613 62.843 62.300 -0.116 0.000 1.161 314 V CB 1.439 33.158 31.823 -0.173 0.000 0.916 314 V HN 0.483 nan 8.190 nan 0.000 0.490 315 I N 4.985 125.522 120.570 -0.054 0.000 2.433 315 I HA 0.389 4.559 4.170 0.001 0.000 0.292 315 I C 1.177 177.285 176.117 -0.016 0.000 1.001 315 I CA -0.745 60.537 61.300 -0.031 0.000 1.119 315 I CB 1.459 39.440 38.000 -0.032 0.000 1.289 315 I HN 0.660 nan 8.210 nan 0.000 0.438 316 R N 5.269 125.763 120.500 -0.009 0.000 2.096 316 R HA -0.131 4.210 4.340 0.001 0.000 0.235 316 R C 1.642 177.947 176.300 0.007 0.000 1.127 316 R CA 1.254 57.358 56.100 0.007 0.000 0.968 316 R CB -0.025 30.273 30.300 -0.003 0.000 0.861 316 R HN 0.659 nan 8.270 nan 0.000 0.440 317 K N 0.604 121.001 120.400 -0.004 0.000 2.044 317 K HA -0.220 4.101 4.320 0.001 0.000 0.210 317 K C 1.985 178.586 176.600 0.001 0.000 1.049 317 K CA 1.619 57.905 56.287 -0.002 0.000 0.927 317 K CB -0.177 32.318 32.500 -0.008 0.000 0.713 317 K HN 0.332 nan 8.250 nan 0.000 0.443 318 Q N 0.852 120.649 119.800 -0.004 0.000 2.079 318 Q HA -0.129 4.212 4.340 0.001 0.000 0.200 318 Q C 2.266 178.270 176.000 0.007 0.000 0.974 318 Q CA 0.908 56.709 55.803 -0.004 0.000 0.840 318 Q CB -0.148 28.579 28.738 -0.018 0.000 0.898 318 Q HN 0.320 nan 8.270 nan 0.000 0.430 319 L N 0.498 121.730 121.223 0.014 0.000 2.021 319 L HA -0.246 4.095 4.340 0.001 0.000 0.215 319 L C 2.628 179.514 176.870 0.028 0.000 1.074 319 L CA 1.467 56.327 54.840 0.033 0.000 0.760 319 L CB -0.646 41.444 42.059 0.051 0.000 0.889 319 L HN 0.149 nan 8.230 nan 0.000 0.433 320 V N -0.069 119.860 119.914 0.025 0.000 2.255 320 V HA -0.308 3.812 4.120 0.001 0.000 0.247 320 V C 2.358 178.463 176.094 0.018 0.000 1.051 320 V CA 2.033 64.346 62.300 0.022 0.000 1.018 320 V CB -0.553 31.281 31.823 0.018 0.000 0.641 320 V HN 0.493 nan 8.190 nan 0.000 0.445 321 E N 0.378 120.587 120.200 0.015 0.000 2.033 321 E HA -0.287 4.063 4.350 0.001 0.000 0.199 321 E C 2.038 178.651 176.600 0.022 0.000 1.011 321 E CA 1.888 58.298 56.400 0.016 0.000 0.815 321 E CB -0.461 29.246 29.700 0.012 0.000 0.755 321 E HN 0.699 nan 8.360 nan 0.000 0.451 322 N N 0.710 119.422 118.700 0.020 0.000 2.049 322 N HA -0.236 4.505 4.740 0.001 0.000 0.198 322 N C 2.060 177.585 175.510 0.026 0.000 1.030 322 N CA 1.189 54.252 53.050 0.021 0.000 0.870 322 N CB -0.277 38.222 38.487 0.020 0.000 1.045 322 N HN 0.080 nan 8.380 nan 0.000 0.434 323 L N 0.982 122.220 121.223 0.025 0.000 1.970 323 L HA -0.208 4.133 4.340 0.001 0.000 0.212 323 L C 1.975 178.873 176.870 0.046 0.000 1.071 323 L CA 1.530 56.388 54.840 0.031 0.000 0.751 323 L CB -0.671 41.402 42.059 0.022 0.000 0.889 323 L HN 0.278 nan 8.230 nan 0.000 0.432 324 N N -0.416 118.304 118.700 0.035 0.000 2.069 324 N HA -0.209 4.532 4.740 0.001 0.000 0.191 324 N C 1.970 177.514 175.510 0.056 0.000 1.031 324 N CA 1.548 54.622 53.050 0.040 0.000 0.852 324 N CB -0.116 38.386 38.487 0.026 0.000 1.018 324 N HN 0.338 nan 8.380 nan 0.000 0.423 325 S N 0.713 116.443 115.700 0.050 0.000 2.402 325 S HA -0.122 4.349 4.470 0.001 0.000 0.233 325 S C 1.869 176.521 174.600 0.086 0.000 1.030 325 S CA 1.101 59.335 58.200 0.056 0.000 1.003 325 S CB -0.325 62.901 63.200 0.043 0.000 0.813 325 S HN 0.360 nan 8.310 nan 0.000 0.477 326 A N 0.568 123.451 122.820 0.106 0.000 2.238 326 A HA 0.552 4.873 4.320 0.001 0.000 0.208 326 A C 1.679 179.428 177.584 0.275 0.000 1.177 326 A CA 0.561 52.712 52.037 0.190 0.000 0.804 326 A CB -1.072 18.001 19.000 0.122 0.000 0.823 326 A HN 1.659 nan 8.150 nan 0.000 0.482 327 G N -0.806 108.101 108.800 0.178 0.000 2.132 327 G HA2 -0.188 3.773 3.960 0.001 0.000 0.228 327 G HA3 -0.188 3.773 3.960 0.001 0.000 0.228 327 G C -0.081 174.932 174.900 0.189 0.000 1.000 327 G CA 0.177 45.375 45.100 0.164 0.000 0.693 327 G HN 0.483 nan 8.290 nan 0.000 0.515 328 I N 1.003 121.665 120.570 0.154 0.000 2.354 328 I HA 0.299 4.469 4.170 0.001 0.000 0.286 328 I C 0.632 176.747 176.117 -0.003 0.000 1.007 328 I CA -0.693 60.660 61.300 0.088 0.000 1.167 328 I CB 1.461 39.495 38.000 0.058 0.000 1.320 328 I HN 0.190 nan 8.210 nan 0.000 0.458 329 E N 5.787 125.978 120.200 -0.016 0.000 2.384 329 E HA 0.214 4.564 4.350 0.001 0.000 0.266 329 E C -0.714 175.806 176.600 -0.134 0.000 1.012 329 E CA -0.210 56.164 56.400 -0.045 0.000 0.901 329 E CB 0.892 30.586 29.700 -0.009 0.000 0.967 329 E HN 0.786 nan 8.360 nan 0.000 0.435 330 C N 2.464 121.684 119.300 -0.133 0.000 3.285 330 C HA 0.815 5.275 4.460 0.001 0.000 0.320 330 C C -0.852 173.992 174.990 -0.243 0.000 1.411 330 C CA -0.944 57.946 59.018 -0.212 0.000 1.429 330 C CB 1.486 29.161 27.740 -0.109 0.000 1.812 330 C HN 0.848 nan 8.230 nan 0.000 0.454 331 R N 0.284 120.573 120.500 -0.352 0.000 2.764 331 R HA 0.658 4.999 4.340 0.001 0.000 0.270 331 R C -3.037 173.240 176.300 -0.039 0.000 1.014 331 R CA -1.259 54.704 56.100 -0.228 0.000 0.904 331 R CB 2.219 32.254 30.300 -0.442 0.000 1.236 331 R HN 0.511 nan 8.270 nan 0.000 0.466 332 P HA 0.183 nan 4.420 nan 0.000 0.274 332 P C -0.207 177.279 177.300 0.309 0.000 1.256 332 P CA -0.256 62.937 63.100 0.154 0.000 0.795 332 P CB 0.498 32.272 31.700 0.123 0.000 1.038 333 I N 1.622 122.358 120.570 0.278 0.000 2.349 333 I HA -0.028 4.142 4.170 0.001 0.000 0.302 333 I C 1.263 177.506 176.117 0.210 0.000 1.180 333 I CA 0.021 61.488 61.300 0.278 0.000 1.405 333 I CB -1.100 37.001 38.000 0.169 0.000 1.474 333 I HN 0.288 nan 8.210 nan 0.000 0.632 334 V N 2.354 122.439 119.914 0.285 0.000 0.690 334 V HA -0.478 3.642 4.120 0.001 0.000 0.092 334 V C 1.556 177.770 176.094 0.199 0.000 0.787 334 V CA 2.136 64.613 62.300 0.295 0.000 3.100 334 V CB -1.870 30.113 31.823 0.268 0.000 0.193 334 V HN 0.753 nan 8.190 nan 0.000 0.096 335 T N -0.427 114.224 114.554 0.161 0.000 3.113 335 T HA 0.426 4.777 4.350 0.001 0.000 0.263 335 T C 2.121 176.888 174.700 0.111 0.000 1.143 335 T CA 1.620 63.801 62.100 0.135 0.000 1.090 335 T CB -0.674 68.376 68.868 0.302 0.000 0.922 335 T HN 2.790 nan 8.240 nan 0.000 0.521 336 G N 2.310 111.179 108.800 0.114 0.000 2.566 336 G HA2 -0.345 3.616 3.960 0.001 0.000 0.280 336 G HA3 -0.345 3.616 3.960 0.001 0.000 0.280 336 G C -0.162 174.780 174.900 0.071 0.000 1.225 336 G CA -0.014 45.134 45.100 0.080 0.000 0.966 336 G HN 0.811 nan 8.290 nan 0.000 0.560 337 N N 0.983 119.695 118.700 0.021 0.000 2.402 337 N HA 0.308 5.048 4.740 0.001 0.000 0.259 337 N C 1.000 176.470 175.510 -0.067 0.000 1.167 337 N CA 0.186 53.230 53.050 -0.010 0.000 0.949 337 N CB -0.223 38.237 38.487 -0.045 0.000 1.212 337 N HN 0.535 nan 8.380 nan 0.000 0.493 338 F N 3.498 123.324 119.950 -0.208 0.000 2.287 338 F HA -0.095 4.433 4.527 0.001 0.000 0.301 338 F C 1.405 176.898 175.800 -0.512 0.000 1.069 338 F CA 1.115 58.901 58.000 -0.356 0.000 1.372 338 F CB 0.131 38.834 39.000 -0.496 0.000 1.056 338 F HN 0.569 nan 8.300 nan 0.000 0.523 339 L N 0.637 121.576 121.223 -0.473 0.000 2.549 339 L HA -0.166 4.174 4.340 0.001 0.000 0.229 339 L C 2.376 178.982 176.870 -0.441 0.000 1.158 339 L CA 1.002 55.492 54.840 -0.583 0.000 0.842 339 L CB -0.717 41.064 42.059 -0.463 0.000 0.952 339 L HN 0.127 nan 8.230 nan 0.000 0.452 340 K N -0.801 119.376 120.400 -0.372 0.000 2.487 340 K HA -0.022 4.298 4.320 0.001 0.000 0.192 340 K C 0.089 176.484 176.600 -0.341 0.000 1.027 340 K CA 0.448 56.566 56.287 -0.283 0.000 1.054 340 K CB -0.106 32.276 32.500 -0.198 0.000 0.824 340 K HN 0.276 nan 8.250 nan 0.000 0.510 341 N N 2.771 121.146 118.700 -0.541 0.000 3.303 341 N HA 0.023 4.764 4.740 0.001 0.000 0.304 341 N C 0.034 175.298 175.510 -0.411 0.000 1.302 341 N CA 0.128 52.864 53.050 -0.523 0.000 1.213 341 N CB 0.857 38.869 38.487 -0.790 0.000 1.481 341 N HN 0.165 nan 8.380 nan 0.000 0.546 342 T N 0.147 114.536 114.554 -0.275 0.000 2.680 342 T HA -0.199 4.152 4.350 0.001 0.000 0.268 342 T C 1.165 175.787 174.700 -0.130 0.000 1.033 342 T CA 1.408 63.400 62.100 -0.181 0.000 1.152 342 T CB 0.084 68.880 68.868 -0.120 0.000 0.859 342 T HN 0.355 nan 8.240 nan 0.000 0.452 343 D N 0.400 120.736 120.400 -0.107 0.000 2.077 343 D HA -0.048 4.592 4.640 0.001 0.000 0.193 343 D C 2.310 178.636 176.300 0.044 0.000 0.989 343 D CA 0.719 54.694 54.000 -0.041 0.000 0.831 343 D CB -0.930 39.862 40.800 -0.013 0.000 0.979 343 D HN 0.158 nan 8.370 nan 0.000 0.449 344 V N 0.897 120.853 119.914 0.069 0.000 2.469 344 V HA -0.182 3.939 4.120 0.001 0.000 0.251 344 V C 2.369 178.655 176.094 0.320 0.000 1.064 344 V CA 1.116 63.585 62.300 0.281 0.000 1.066 344 V CB -0.315 31.627 31.823 0.199 0.000 0.667 344 V HN 0.175 nan 8.190 nan 0.000 0.461 345 L N -0.697 120.500 121.223 -0.044 0.000 2.362 345 L HA -0.144 4.196 4.340 0.001 0.000 0.219 345 L C 2.422 179.388 176.870 0.160 0.000 1.134 345 L CA 1.203 55.947 54.840 -0.160 0.000 0.807 345 L CB -0.484 41.236 42.059 -0.564 0.000 0.927 345 L HN 0.273 nan 8.230 nan 0.000 0.447 346 K N -0.608 119.838 120.400 0.077 0.000 2.280 346 K HA -0.177 4.144 4.320 0.001 0.000 0.202 346 K C 1.577 178.148 176.600 -0.048 0.000 1.047 346 K CA 1.399 57.660 56.287 -0.043 0.000 0.942 346 K CB -0.001 32.331 32.500 -0.281 0.000 0.739 346 K HN 0.302 nan 8.250 nan 0.000 0.457 347 Y N -1.299 119.154 120.300 0.254 0.000 2.523 347 Y HA 0.085 4.636 4.550 0.001 0.000 0.279 347 Y C 0.364 176.402 175.900 0.230 0.000 1.139 347 Y CA -0.306 57.909 58.100 0.191 0.000 1.296 347 Y CB 0.248 38.770 38.460 0.103 0.000 1.045 347 Y HN -0.154 nan 8.280 nan 0.000 0.538 348 F N 0.530 120.649 119.950 0.280 0.000 2.378 348 F HA 0.230 4.757 4.527 0.001 0.000 0.325 348 F C 0.248 176.260 175.800 0.353 0.000 1.097 348 F CA -1.545 56.641 58.000 0.311 0.000 1.079 348 F CB 0.575 39.767 39.000 0.320 0.000 1.240 348 F HN -0.210 nan 8.300 nan 0.000 0.519 349 D N 2.233 122.923 120.400 0.484 0.000 2.467 349 D HA 0.223 4.863 4.640 0.001 0.000 0.220 349 D C -1.177 175.398 176.300 0.458 0.000 1.103 349 D CA -0.011 54.195 54.000 0.343 0.000 0.886 349 D CB -0.317 40.604 40.800 0.202 0.000 1.025 349 D HN 0.397 nan 8.370 nan 0.000 0.514 350 Y N -0.046 120.412 120.300 0.263 0.000 2.677 350 Y HA 0.763 5.314 4.550 0.001 0.000 0.334 350 Y C -0.939 175.089 175.900 0.213 0.000 1.154 350 Y CA -1.057 57.212 58.100 0.281 0.000 1.070 350 Y CB 1.579 40.313 38.460 0.457 0.000 1.294 350 Y HN 0.105 nan 8.280 nan 0.000 0.475 351 T N 0.636 115.304 114.554 0.190 0.000 2.843 351 T HA 0.622 4.972 4.350 0.001 0.000 0.302 351 T C -2.185 172.701 174.700 0.311 0.000 1.232 351 T CA -0.594 61.541 62.100 0.057 0.000 1.009 351 T CB 1.639 70.535 68.868 0.047 0.000 1.254 351 T HN 0.689 nan 8.240 nan 0.000 0.504 352 V N 3.354 123.387 119.914 0.199 0.000 2.409 352 V HA 0.395 4.516 4.120 0.001 0.000 0.291 352 V C -0.347 175.853 176.094 0.177 0.000 1.020 352 V CA -0.845 61.599 62.300 0.240 0.000 0.848 352 V CB 1.067 32.974 31.823 0.140 0.000 0.990 352 V HN 0.972 nan 8.190 nan 0.000 0.430 353 H N 5.941 125.087 119.070 0.126 0.000 2.767 353 H HA 0.294 4.851 4.556 0.001 0.000 0.316 353 H C 0.874 176.237 175.328 0.059 0.000 1.059 353 H CA 1.439 57.533 56.048 0.076 0.000 1.461 353 H CB 0.400 30.204 29.762 0.070 0.000 1.475 353 H HN 0.833 nan 8.280 nan 0.000 0.531 354 N N 3.120 121.468 118.700 -0.587 0.000 2.255 354 N HA -0.357 4.383 4.740 0.001 0.000 0.167 354 N C -1.078 174.326 175.510 -0.177 0.000 0.511 354 N CA 2.566 55.341 53.050 -0.459 0.000 1.462 354 N CB -1.129 36.955 38.487 -0.672 0.000 1.370 354 N HN 0.995 nan 8.380 nan 0.000 0.407 355 N N -1.694 116.938 118.700 -0.113 0.000 2.732 355 N HA 0.506 5.246 4.740 0.001 0.000 0.259 355 N C -0.923 174.589 175.510 0.004 0.000 1.402 355 N CA -0.215 52.812 53.050 -0.039 0.000 0.829 355 N CB 1.658 40.124 38.487 -0.034 0.000 1.495 355 N HN 0.657 nan 8.380 nan 0.000 0.511 356 V N -2.943 116.979 119.914 0.013 0.000 2.802 356 V HA 0.432 4.552 4.120 0.001 0.000 0.350 356 V C -0.202 175.912 176.094 0.033 0.000 1.233 356 V CA -0.431 61.889 62.300 0.032 0.000 1.337 356 V CB -0.091 31.745 31.823 0.023 0.000 1.497 356 V HN 0.563 nan 8.190 nan 0.000 0.616 357 D N 1.930 122.349 120.400 0.032 0.000 2.104 357 D HA -0.155 4.486 4.640 0.001 0.000 0.194 357 D C 1.847 178.197 176.300 0.084 0.000 0.994 357 D CA 1.932 55.960 54.000 0.047 0.000 0.830 357 D CB 0.031 40.848 40.800 0.029 0.000 0.959 357 D HN 0.509 nan 8.370 nan 0.000 0.452 358 N N 0.566 119.309 118.700 0.072 0.000 2.120 358 N HA -0.105 4.636 4.740 0.001 0.000 0.188 358 N C 1.767 177.357 175.510 0.133 0.000 1.024 358 N CA 1.277 54.387 53.050 0.101 0.000 0.852 358 N CB -0.487 38.038 38.487 0.065 0.000 1.003 358 N HN 0.141 nan 8.380 nan 0.000 0.424 359 A N 1.410 124.285 122.820 0.092 0.000 1.908 359 A HA -0.184 4.136 4.320 0.001 0.000 0.218 359 A C 2.148 179.775 177.584 0.071 0.000 1.181 359 A CA 1.561 53.645 52.037 0.079 0.000 0.627 359 A CB -0.590 18.444 19.000 0.056 0.000 0.818 359 A HN 0.355 nan 8.150 nan 0.000 0.445 360 E N -1.768 118.471 120.200 0.066 0.000 2.058 360 E HA -0.224 4.127 4.350 0.001 0.000 0.194 360 E C 1.901 178.540 176.600 0.066 0.000 0.997 360 E CA 1.555 57.983 56.400 0.047 0.000 0.801 360 E CB -0.334 29.390 29.700 0.040 0.000 0.746 360 E HN 0.758 nan 8.360 nan 0.000 0.450 361 Y N 1.323 121.634 120.300 0.019 0.000 2.128 361 Y HA -0.251 4.300 4.550 0.001 0.000 0.284 361 Y C 2.222 178.148 175.900 0.043 0.000 1.154 361 Y CA 1.671 59.789 58.100 0.030 0.000 1.149 361 Y CB -0.328 38.153 38.460 0.034 0.000 0.976 361 Y HN 0.048 nan 8.280 nan 0.000 0.505 362 L N -0.008 121.313 121.223 0.163 0.000 2.043 362 L HA -0.280 4.061 4.340 0.001 0.000 0.212 362 L C 2.038 178.919 176.870 0.018 0.000 1.075 362 L CA 2.525 57.427 54.840 0.104 0.000 0.752 362 L CB -0.627 41.507 42.059 0.125 0.000 0.891 362 L HN 0.307 nan 8.230 nan 0.000 0.432 363 D N -0.680 119.723 120.400 0.005 0.000 2.178 363 D HA -0.218 4.423 4.640 0.001 0.000 0.201 363 D C 1.983 178.255 176.300 -0.046 0.000 0.980 363 D CA 1.423 55.417 54.000 -0.010 0.000 0.842 363 D CB 0.156 40.945 40.800 -0.019 0.000 0.948 363 D HN 0.352 nan 8.370 nan 0.000 0.472 364 K N -0.952 119.380 120.400 -0.113 0.000 2.352 364 K HA 0.196 4.516 4.320 0.001 0.000 0.194 364 K C 0.831 177.328 176.600 -0.171 0.000 1.038 364 K CA 0.155 56.358 56.287 -0.139 0.000 1.023 364 K CB 0.578 32.979 32.500 -0.165 0.000 0.840 364 K HN 0.027 nan 8.250 nan 0.000 0.519 365 N N 0.177 118.736 118.700 -0.235 0.000 2.170 365 N HA 0.085 4.826 4.740 0.001 0.000 0.222 365 N C -0.103 175.408 175.510 0.002 0.000 1.218 365 N CA 0.122 53.058 53.050 -0.190 0.000 0.889 365 N CB 1.748 39.928 38.487 -0.513 0.000 1.083 365 N HN 0.076 nan 8.380 nan 0.000 0.520 366 G N 1.016 109.843 108.800 0.045 0.000 2.537 366 G HA2 0.737 4.697 3.960 0.001 0.000 0.308 366 G HA3 0.737 4.697 3.960 0.001 0.000 0.308 366 G C -0.785 174.204 174.900 0.150 0.000 1.237 366 G CA -0.261 44.920 45.100 0.136 0.000 0.968 366 G HN 0.024 nan 8.290 nan 0.000 0.481 367 L N -1.387 119.964 121.223 0.214 0.000 2.999 367 L HA 0.855 5.195 4.340 0.001 0.000 0.274 367 L C -1.870 175.178 176.870 0.296 0.000 1.044 367 L CA -1.168 53.798 54.840 0.209 0.000 0.943 367 L CB 1.069 43.217 42.059 0.148 0.000 1.522 367 L HN 1.011 nan 8.230 nan 0.000 0.400 368 F N 0.982 120.988 119.950 0.093 0.000 2.613 368 F HA 0.869 5.397 4.527 0.001 0.000 0.310 368 F C -0.897 174.914 175.800 0.019 0.000 1.085 368 F CA -0.697 57.324 58.000 0.035 0.000 0.945 368 F CB 1.547 40.556 39.000 0.015 0.000 1.298 368 F HN 0.633 nan 8.300 nan 0.000 0.455 369 V N 0.403 120.317 119.914 0.000 0.000 3.046 369 V HA 0.990 5.111 4.120 0.001 0.000 0.316 369 V C 0.233 176.349 176.094 0.036 0.000 1.104 369 V CA -0.497 61.714 62.300 -0.148 0.000 1.006 369 V CB 1.079 32.802 31.823 -0.166 0.000 1.058 369 V HN 1.323 nan 8.190 nan 0.000 0.440 370 G N 1.087 109.887 108.800 -0.000 0.000 2.527 370 G HA2 0.418 4.378 3.960 0.001 0.000 0.248 370 G HA3 0.418 4.378 3.960 0.001 0.000 0.248 370 G C -0.596 174.372 174.900 0.113 0.000 1.231 370 G CA -0.247 44.911 45.100 0.097 0.000 0.838 370 G HN 0.992 nan 8.290 nan 0.000 0.570 371 N N -0.714 117.826 118.700 -0.268 0.000 2.272 371 N HA 0.434 5.175 4.740 0.001 0.000 0.305 371 N C -0.711 174.644 175.510 -0.258 0.000 1.103 371 N CA -0.631 52.231 53.050 -0.312 0.000 0.791 371 N CB 1.332 39.313 38.487 -0.842 0.000 1.356 371 N HN 0.622 nan 8.380 nan 0.000 0.486 372 H N -0.105 118.826 119.070 -0.231 0.000 2.941 372 H HA 0.182 4.739 4.556 0.001 0.000 0.344 372 H C -0.135 175.051 175.328 -0.236 0.000 1.235 372 H CA -0.628 55.258 56.048 -0.270 0.000 1.149 372 H CB 1.696 31.317 29.762 -0.235 0.000 1.885 372 H HN 0.516 nan 8.280 nan 0.000 0.558 373 Q N 1.270 120.966 119.800 -0.173 0.000 2.431 373 Q HA 0.124 4.464 4.340 0.001 0.000 0.210 373 Q C -0.253 175.689 176.000 -0.097 0.000 0.958 373 Q CA 0.553 56.232 55.803 -0.206 0.000 0.957 373 Q CB -0.435 27.880 28.738 -0.706 0.000 1.007 373 Q HN 0.397 nan 8.270 nan 0.000 0.511 374 I N 1.054 121.562 120.570 -0.104 0.000 2.689 374 I HA 0.166 4.336 4.170 0.001 0.000 0.299 374 I C 0.103 176.083 176.117 -0.228 0.000 1.059 374 I CA -0.948 60.269 61.300 -0.138 0.000 1.055 374 I CB 2.258 40.161 38.000 -0.163 0.000 1.243 374 I HN -0.001 nan 8.210 nan 0.000 0.425 375 E N 5.601 125.609 120.200 -0.321 0.000 2.480 375 E HA 0.011 4.362 4.350 0.001 0.000 0.258 375 E C -0.548 175.668 176.600 -0.640 0.000 0.984 375 E CA 0.632 56.651 56.400 -0.636 0.000 0.930 375 E CB 0.567 29.851 29.700 -0.694 0.000 0.936 375 E HN 0.551 nan 8.360 nan 0.000 0.466 376 L N 5.712 126.532 121.223 -0.672 0.000 3.202 376 L HA 0.098 4.438 4.340 0.001 0.000 0.278 376 L C 0.793 177.509 176.870 -0.257 0.000 1.268 376 L CA -0.494 54.093 54.840 -0.422 0.000 1.034 376 L CB 0.011 41.916 42.059 -0.257 0.000 1.407 376 L HN 0.491 nan 8.230 nan 0.000 0.581 377 F N 0.430 120.221 119.950 -0.266 0.000 2.126 377 F HA -0.219 4.309 4.527 0.001 0.000 0.299 377 F C 2.153 177.882 175.800 -0.118 0.000 1.096 377 F CA 0.998 58.737 58.000 -0.435 0.000 1.255 377 F CB -0.705 37.880 39.000 -0.691 0.000 0.997 377 F HN 0.194 nan 8.300 nan 0.000 0.479 378 D N 0.150 120.584 120.400 0.057 0.000 2.117 378 D HA -0.143 4.497 4.640 0.001 0.000 0.197 378 D C 2.102 178.476 176.300 0.123 0.000 0.987 378 D CA 1.350 55.399 54.000 0.083 0.000 0.829 378 D CB -0.405 40.398 40.800 0.005 0.000 0.961 378 D HN 0.279 nan 8.370 nan 0.000 0.460 379 E N 0.058 120.259 120.200 0.002 0.000 2.106 379 E HA -0.051 4.300 4.350 0.001 0.000 0.192 379 E C 2.207 178.998 176.600 0.318 0.000 0.984 379 E CA 0.359 56.761 56.400 0.003 0.000 0.806 379 E CB -0.091 29.225 29.700 -0.641 0.000 0.750 379 E HN 0.325 nan 8.360 nan 0.000 0.458 380 I N 0.951 121.720 120.570 0.331 0.000 2.252 380 I HA -0.234 3.937 4.170 0.001 0.000 0.245 380 I C 1.621 178.060 176.117 0.537 0.000 1.102 380 I CA 0.943 62.592 61.300 0.581 0.000 1.385 380 I CB -0.150 38.256 38.000 0.677 0.000 1.064 380 I HN 0.032 nan 8.210 nan 0.000 0.414 381 D N 0.249 120.925 120.400 0.461 0.000 2.106 381 D HA -0.265 4.375 4.640 0.001 0.000 0.191 381 D C 1.981 178.470 176.300 0.315 0.000 0.997 381 D CA 1.587 55.794 54.000 0.344 0.000 0.834 381 D CB -0.477 40.500 40.800 0.295 0.000 0.956 381 D HN 0.307 nan 8.370 nan 0.000 0.448 382 Y N 1.162 121.594 120.300 0.221 0.000 2.165 382 Y HA -0.203 4.347 4.550 0.001 0.000 0.286 382 Y C 2.252 178.306 175.900 0.256 0.000 1.155 382 Y CA 1.122 59.344 58.100 0.203 0.000 1.164 382 Y CB -0.599 37.978 38.460 0.195 0.000 0.978 382 Y HN -0.027 nan 8.280 nan 0.000 0.513 383 L N 0.439 121.905 121.223 0.404 0.000 2.042 383 L HA -0.182 4.159 4.340 0.001 0.000 0.210 383 L C 2.482 179.552 176.870 0.333 0.000 1.076 383 L CA 2.123 57.190 54.840 0.379 0.000 0.749 383 L CB -0.651 41.785 42.059 0.630 0.000 0.893 383 L HN 0.114 nan 8.230 nan 0.000 0.432 384 R N 0.101 120.792 120.500 0.319 0.000 2.075 384 R HA -0.133 4.208 4.340 0.001 0.000 0.232 384 R C 2.126 178.392 176.300 -0.056 0.000 1.126 384 R CA 1.850 57.953 56.100 0.005 0.000 0.963 384 R CB -0.386 29.749 30.300 -0.274 0.000 0.858 384 R HN 0.566 nan 8.270 nan 0.000 0.435 385 E N -0.779 119.401 120.200 -0.033 0.000 2.051 385 E HA -0.155 4.196 4.350 0.001 0.000 0.192 385 E C 1.875 178.418 176.600 -0.094 0.000 0.991 385 E CA 1.640 58.003 56.400 -0.063 0.000 0.799 385 E CB -0.084 29.595 29.700 -0.034 0.000 0.748 385 E HN 0.090 nan 8.360 nan 0.000 0.449 386 V N 1.151 120.958 119.914 -0.178 0.000 2.490 386 V HA -0.190 3.931 4.120 0.001 0.000 0.250 386 V C 1.717 177.795 176.094 -0.027 0.000 1.061 386 V CA 1.280 63.477 62.300 -0.171 0.000 1.064 386 V CB -0.250 31.413 31.823 -0.265 0.000 0.670 386 V HN 0.280 nan 8.190 nan 0.000 0.461 387 L N 0.294 121.530 121.223 0.023 0.000 2.851 387 L HA 0.196 4.536 4.340 0.001 0.000 0.237 387 L C 0.941 177.903 176.870 0.153 0.000 1.257 387 L CA -0.230 54.672 54.840 0.105 0.000 1.061 387 L CB -0.260 41.827 42.059 0.047 0.000 1.372 387 L HN 0.194 nan 8.230 nan 0.000 0.493 388 K N 0.000 120.436 120.400 0.060 0.000 2.780 388 K HA 0.000 4.321 4.320 0.001 0.000 0.191 388 K CA 0.000 56.287 56.287 0.001 0.000 0.838 388 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543