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 3gr9_1_G DATA FIRST_RESID 2 DATA SEQUENCE INYPLASSTW DDLEYKAIQS VLDSKMFTMG EYVKQYETQF AKTFGSKYAV DATA SEQUENCE MVSSGSTANL LMIAALFFTK KPRLKKGDEI IVPAVSWSTT YYPLQQYGLR DATA SEQUENCE VKFVDIDINT LNIDIESLKE AVTDSTKAIL TVNLLGNPNN FDEINKIIGG DATA SEQUENCE RDIILLEDNC ESMGATFNNK CAGTFGLMGT FSSFYNXHIA TMEGGCIVTD DATA SEQUENCE DEEIYHILLC IRAHGWTRNL PKKNKVTGVK SDDQFEESFK FVLPGYNVRP DATA SEQUENCE LEMSGAIGIE QLKKLPRFIS VRRKNAEYFL DKFKDHPYLD VQQETGESSW DATA SEQUENCE FGFSFIIKKD SGVIRKQLVE NLNSAGIECR PIVTGNFLKN TDVLKYFDYT DATA SEQUENCE VHNNVDNAEY LDKNGLFVGN HQIELFDEID YLREVLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.171 176.117 0.090 0.000 1.063 2 I CA 0.000 61.356 61.300 0.094 0.000 1.566 2 I CB 0.000 38.066 38.000 0.110 0.000 1.214 3 N N 2.888 121.657 118.700 0.115 0.000 2.278 3 N HA 0.006 4.750 4.740 0.006 0.000 0.181 3 N C -0.069 175.530 175.510 0.149 0.000 1.023 3 N CA 0.982 54.078 53.050 0.078 0.000 0.862 3 N CB 0.058 38.558 38.487 0.022 0.000 1.003 3 N HN 0.483 nan 8.380 nan 0.000 0.431 4 Y N 3.369 123.734 120.300 0.108 0.000 2.915 4 Y HA 0.406 4.959 4.550 0.006 0.000 0.350 4 Y C -2.563 173.407 175.900 0.118 0.000 1.061 4 Y CA -3.525 54.643 58.100 0.113 0.000 1.179 4 Y CB 0.130 38.679 38.460 0.147 0.000 1.180 4 Y HN 0.038 nan 8.280 nan 0.000 0.605 5 P HA 0.038 nan 4.420 nan 0.000 0.274 5 P C 0.639 178.172 177.300 0.389 0.000 1.260 5 P CA -0.083 63.197 63.100 0.300 0.000 0.793 5 P CB 1.857 33.684 31.700 0.212 0.000 1.048 6 L N -0.552 120.830 121.223 0.265 0.000 2.341 6 L HA 0.127 4.470 4.340 0.006 0.000 0.214 6 L C 1.420 178.466 176.870 0.293 0.000 1.115 6 L CA 1.281 56.283 54.840 0.270 0.000 0.820 6 L CB -0.415 41.775 42.059 0.218 0.000 0.944 6 L HN 0.499 nan 8.230 nan 0.000 0.452 7 A N -1.781 121.098 122.820 0.098 0.000 2.524 7 A HA 0.858 5.181 4.320 0.006 0.000 0.289 7 A C -0.837 176.439 177.584 -0.513 0.000 1.248 7 A CA 0.177 52.055 52.037 -0.265 0.000 0.712 7 A CB 1.516 20.378 19.000 -0.229 0.000 1.312 7 A HN 0.014 nan 8.150 nan 0.000 0.441 8 S N -1.217 114.111 115.700 -0.620 0.000 2.633 8 S HA 0.574 5.047 4.470 0.006 0.000 0.271 8 S C -0.563 173.760 174.600 -0.462 0.000 1.112 8 S CA -0.073 57.836 58.200 -0.485 0.000 0.828 8 S CB 0.592 63.436 63.200 -0.593 0.000 1.086 8 S HN 1.405 nan 8.310 nan 0.000 0.461 9 S N 0.687 116.217 115.700 -0.283 0.000 2.562 9 S HA 0.489 4.962 4.470 0.006 0.000 0.281 9 S C 1.299 175.790 174.600 -0.181 0.000 1.333 9 S CA 0.338 58.398 58.200 -0.233 0.000 1.052 9 S CB 0.575 63.724 63.200 -0.086 0.000 0.884 9 S HN 1.147 nan 8.310 nan 0.000 0.506 10 T N 0.307 114.805 114.554 -0.094 0.000 3.040 10 T HA 0.264 4.617 4.350 0.006 0.000 0.266 10 T C -0.334 174.649 174.700 0.471 0.000 1.005 10 T CA -0.475 61.678 62.100 0.088 0.000 0.906 10 T CB -0.050 68.862 68.868 0.073 0.000 1.082 10 T HN 0.427 nan 8.240 nan 0.000 0.531 11 W N 1.995 123.355 121.300 0.099 0.000 2.376 11 W HA 0.679 5.342 4.660 0.005 0.000 0.322 11 W C 0.280 176.896 176.519 0.161 0.000 1.160 11 W CA -1.319 56.111 57.345 0.141 0.000 1.218 11 W CB 1.276 30.829 29.460 0.155 0.000 1.205 11 W HN 0.045 nan 8.180 nan 0.000 0.559 12 D N 0.124 120.711 120.400 0.312 0.000 2.929 12 D HA 0.024 4.668 4.640 0.006 0.000 0.246 12 D C 0.677 177.103 176.300 0.210 0.000 1.237 12 D CA 0.501 54.620 54.000 0.199 0.000 1.171 12 D CB 0.541 41.405 40.800 0.107 0.000 0.933 12 D HN 0.263 nan 8.370 nan 0.000 0.216 13 D N -1.242 119.236 120.400 0.129 0.000 2.399 13 D HA 0.135 4.779 4.640 0.006 0.000 0.269 13 D C 2.090 178.442 176.300 0.086 0.000 1.105 13 D CA 0.075 54.144 54.000 0.116 0.000 0.844 13 D CB 1.051 41.874 40.800 0.037 0.000 1.372 13 D HN 0.056 nan 8.370 nan 0.000 0.517 14 L N 1.076 122.315 121.223 0.027 0.000 2.017 14 L HA -0.124 4.220 4.340 0.006 0.000 0.208 14 L C 2.150 178.946 176.870 -0.124 0.000 1.073 14 L CA 1.293 56.109 54.840 -0.040 0.000 0.745 14 L CB -0.254 41.773 42.059 -0.053 0.000 0.894 14 L HN -0.147 nan 8.230 nan 0.000 0.432 15 E N -0.793 119.275 120.200 -0.220 0.000 2.110 15 E HA -0.219 4.134 4.350 0.006 0.000 0.193 15 E C 1.986 178.291 176.600 -0.493 0.000 0.988 15 E CA 1.290 57.364 56.400 -0.543 0.000 0.804 15 E CB -0.261 28.763 29.700 -1.127 0.000 0.745 15 E HN 0.414 nan 8.360 nan 0.000 0.458 16 Y N 0.527 120.683 120.300 -0.241 0.000 2.421 16 Y HA -0.075 4.479 4.550 0.005 0.000 0.292 16 Y C 2.113 177.958 175.900 -0.092 0.000 1.136 16 Y CA 1.014 59.047 58.100 -0.111 0.000 1.255 16 Y CB 0.129 38.590 38.460 0.002 0.000 0.991 16 Y HN -0.084 nan 8.280 nan 0.000 0.552 17 K N -0.323 120.087 120.400 0.017 0.000 2.137 17 K HA 0.027 4.351 4.320 0.006 0.000 0.202 17 K C 2.146 178.708 176.600 -0.063 0.000 1.052 17 K CA 0.745 57.031 56.287 -0.001 0.000 0.961 17 K CB -0.064 32.433 32.500 -0.005 0.000 0.741 17 K HN 0.197 nan 8.250 nan 0.000 0.452 18 A N 1.212 123.941 122.820 -0.152 0.000 2.121 18 A HA -0.045 4.279 4.320 0.006 0.000 0.218 18 A C 1.827 179.278 177.584 -0.222 0.000 1.154 18 A CA 0.759 52.659 52.037 -0.228 0.000 0.679 18 A CB -0.327 18.477 19.000 -0.327 0.000 0.795 18 A HN 0.204 nan 8.150 nan 0.000 0.458 19 I N -1.574 118.888 120.570 -0.180 0.000 2.260 19 I HA -0.168 4.005 4.170 0.006 0.000 0.237 19 I C 2.652 178.755 176.117 -0.024 0.000 1.075 19 I CA 1.327 62.552 61.300 -0.125 0.000 1.376 19 I CB -0.777 37.141 38.000 -0.137 0.000 1.107 19 I HN 0.309 nan 8.210 nan 0.000 0.420 20 Q N 1.543 121.346 119.800 0.005 0.000 2.103 20 Q HA -0.232 4.112 4.340 0.006 0.000 0.213 20 Q C 2.281 178.321 176.000 0.067 0.000 1.008 20 Q CA 2.820 58.651 55.803 0.046 0.000 0.879 20 Q CB -0.513 28.255 28.738 0.050 0.000 0.946 20 Q HN 0.424 nan 8.270 nan 0.000 0.413 21 S N -0.808 114.928 115.700 0.059 0.000 2.369 21 S HA -0.226 4.248 4.470 0.006 0.000 0.225 21 S C 1.986 176.695 174.600 0.181 0.000 1.043 21 S CA 1.558 59.827 58.200 0.114 0.000 1.074 21 S CB -0.939 62.338 63.200 0.128 0.000 0.962 21 S HN 0.281 nan 8.310 nan 0.000 0.433 22 V N 2.237 122.269 119.914 0.197 0.000 2.278 22 V HA -0.253 3.871 4.120 0.006 0.000 0.251 22 V C 2.286 178.523 176.094 0.238 0.000 1.062 22 V CA 1.936 64.400 62.300 0.274 0.000 1.038 22 V CB -0.800 31.145 31.823 0.202 0.000 0.646 22 V HN 0.407 nan 8.190 nan 0.000 0.447 23 L N 0.160 121.502 121.223 0.199 0.000 2.013 23 L HA -0.260 4.083 4.340 0.006 0.000 0.212 23 L C 2.323 179.311 176.870 0.196 0.000 1.073 23 L CA 2.213 57.188 54.840 0.226 0.000 0.753 23 L CB -0.804 41.338 42.059 0.138 0.000 0.890 23 L HN 0.519 nan 8.230 nan 0.000 0.432 24 D N -1.124 119.355 120.400 0.132 0.000 2.317 24 D HA -0.101 4.542 4.640 0.006 0.000 0.211 24 D C 2.180 178.518 176.300 0.065 0.000 0.966 24 D CA 1.333 55.389 54.000 0.092 0.000 0.876 24 D CB -0.046 40.796 40.800 0.070 0.000 0.927 24 D HN 0.435 nan 8.370 nan 0.000 0.519 25 S N 1.020 116.761 115.700 0.070 0.000 2.383 25 S HA -0.151 4.322 4.470 0.006 0.000 0.227 25 S C 1.070 175.638 174.600 -0.054 0.000 1.026 25 S CA 0.480 58.683 58.200 0.006 0.000 0.981 25 S CB -0.252 62.949 63.200 0.003 0.000 0.818 25 S HN 0.056 nan 8.310 nan 0.000 0.472 26 K N 0.137 120.514 120.400 -0.039 0.000 3.162 26 K HA -0.091 4.232 4.320 0.006 0.000 0.268 26 K C -1.141 175.074 176.600 -0.642 0.000 1.062 26 K CA 1.014 57.171 56.287 -0.217 0.000 0.769 26 K CB -1.786 30.668 32.500 -0.077 0.000 1.274 26 K HN 0.626 nan 8.250 nan 0.000 0.478 27 M N 0.367 119.572 119.600 -0.659 0.000 2.164 27 M HA 0.295 4.778 4.480 0.006 0.000 0.260 27 M C -0.251 175.829 176.300 -0.368 0.000 0.974 27 M CA -0.569 54.389 55.300 -0.570 0.000 1.020 27 M CB 1.054 33.516 32.600 -0.230 0.000 1.903 27 M HN -0.038 nan 8.290 nan 0.000 0.469 28 F N -1.148 118.841 119.950 0.065 0.000 2.317 28 F HA 0.145 4.674 4.527 0.004 0.000 0.290 28 F C 1.489 177.336 175.800 0.078 0.000 1.075 28 F CA -0.111 57.932 58.000 0.071 0.000 1.380 28 F CB -0.661 38.375 39.000 0.061 0.000 1.093 28 F HN 0.294 nan 8.300 nan 0.000 0.524 29 T N 2.664 117.343 114.554 0.208 0.000 2.932 29 T HA -0.012 4.341 4.350 0.006 0.000 0.312 29 T C 0.428 175.210 174.700 0.137 0.000 1.071 29 T CA -0.548 61.652 62.100 0.167 0.000 1.128 29 T CB 0.358 69.313 68.868 0.145 0.000 0.984 29 T HN 0.159 nan 8.240 nan 0.000 0.549 30 M N 2.765 122.450 119.600 0.142 0.000 2.330 30 M HA 0.041 4.525 4.480 0.006 0.000 0.436 30 M C 0.636 177.007 176.300 0.117 0.000 1.536 30 M CA 0.930 56.310 55.300 0.133 0.000 0.842 30 M CB -0.853 31.829 32.600 0.137 0.000 2.060 30 M HN 0.998 nan 8.290 nan 0.000 0.511 31 G N 3.213 112.080 108.800 0.112 0.000 2.896 31 G HA2 0.239 4.203 3.960 0.006 0.000 0.247 31 G HA3 0.239 4.203 3.960 0.006 0.000 0.247 31 G C -0.106 174.836 174.900 0.070 0.000 1.187 31 G CA -0.332 44.811 45.100 0.072 0.000 0.837 31 G HN 0.526 nan 8.290 nan 0.000 0.559 32 E N -0.470 119.726 120.200 -0.007 0.000 2.068 32 E HA -0.175 4.179 4.350 0.006 0.000 0.207 32 E C 2.132 178.767 176.600 0.058 0.000 1.032 32 E CA 1.725 58.098 56.400 -0.044 0.000 0.839 32 E CB -0.544 29.023 29.700 -0.221 0.000 0.758 32 E HN 0.437 nan 8.360 nan 0.000 0.457 33 Y N -0.014 120.325 120.300 0.066 0.000 2.114 33 Y HA -0.182 4.372 4.550 0.005 0.000 0.282 33 Y C 2.574 178.546 175.900 0.120 0.000 1.165 33 Y CA 0.959 59.106 58.100 0.079 0.000 1.148 33 Y CB -0.946 37.546 38.460 0.053 0.000 0.972 33 Y HN -0.078 nan 8.280 nan 0.000 0.504 34 V N -0.072 120.010 119.914 0.280 0.000 2.427 34 V HA -0.286 3.837 4.120 0.006 0.000 0.248 34 V C 2.338 178.588 176.094 0.259 0.000 1.051 34 V CA 2.159 64.599 62.300 0.233 0.000 1.048 34 V CB -0.515 31.407 31.823 0.166 0.000 0.666 34 V HN 0.291 nan 8.190 nan 0.000 0.456 35 K N -0.121 120.399 120.400 0.199 0.000 2.097 35 K HA -0.227 4.097 4.320 0.006 0.000 0.205 35 K C 2.185 178.886 176.600 0.168 0.000 1.050 35 K CA 1.468 57.855 56.287 0.168 0.000 0.938 35 K CB -0.155 32.416 32.500 0.118 0.000 0.718 35 K HN 0.353 nan 8.250 nan 0.000 0.442 36 Q N -0.304 119.609 119.800 0.187 0.000 2.046 36 Q HA -0.198 4.145 4.340 0.006 0.000 0.200 36 Q C 1.783 177.893 176.000 0.183 0.000 0.975 36 Q CA 1.783 57.688 55.803 0.170 0.000 0.836 36 Q CB -0.658 28.206 28.738 0.210 0.000 0.896 36 Q HN 0.494 nan 8.270 nan 0.000 0.428 37 Y N 1.316 121.698 120.300 0.137 0.000 2.053 37 Y HA -0.281 4.273 4.550 0.006 0.000 0.277 37 Y C 1.889 177.882 175.900 0.156 0.000 1.159 37 Y CA 2.517 60.700 58.100 0.138 0.000 1.125 37 Y CB -0.282 38.259 38.460 0.134 0.000 0.969 37 Y HN 0.286 nan 8.280 nan 0.000 0.492 38 E N -1.038 119.266 120.200 0.172 0.000 2.114 38 E HA -0.253 4.100 4.350 0.006 0.000 0.199 38 E C 2.049 178.661 176.600 0.021 0.000 1.008 38 E CA 2.134 58.575 56.400 0.068 0.000 0.810 38 E CB -0.309 29.470 29.700 0.132 0.000 0.739 38 E HN 0.508 nan 8.360 nan 0.000 0.456 39 T N 0.660 115.236 114.554 0.036 0.000 2.708 39 T HA -0.191 4.163 4.350 0.006 0.000 0.266 39 T C 1.834 176.518 174.700 -0.026 0.000 1.037 39 T CA 1.274 63.381 62.100 0.013 0.000 1.146 39 T CB -0.197 68.686 68.868 0.025 0.000 0.865 39 T HN 0.019 nan 8.240 nan 0.000 0.435 40 Q N 0.180 119.945 119.800 -0.058 0.000 2.096 40 Q HA -0.034 4.309 4.340 0.006 0.000 0.204 40 Q C 1.833 177.749 176.000 -0.140 0.000 0.982 40 Q CA 1.415 57.148 55.803 -0.115 0.000 0.850 40 Q CB -0.700 27.954 28.738 -0.140 0.000 0.901 40 Q HN 0.542 nan 8.270 nan 0.000 0.422 41 F N -0.045 119.724 119.950 -0.300 0.000 2.146 41 F HA -0.057 4.473 4.527 0.006 0.000 0.298 41 F C 1.954 177.723 175.800 -0.053 0.000 1.096 41 F CA 1.137 59.032 58.000 -0.176 0.000 1.275 41 F CB -0.710 38.120 39.000 -0.285 0.000 1.008 41 F HN 0.100 nan 8.300 nan 0.000 0.480 42 A N 0.315 123.261 122.820 0.210 0.000 1.892 42 A HA -0.254 4.069 4.320 0.006 0.000 0.218 42 A C 2.412 179.999 177.584 0.004 0.000 1.188 42 A CA 1.960 54.050 52.037 0.089 0.000 0.631 42 A CB -0.787 18.194 19.000 -0.032 0.000 0.822 42 A HN 0.295 nan 8.150 nan 0.000 0.447 43 K N -0.934 119.425 120.400 -0.068 0.000 1.973 43 K HA -0.109 4.214 4.320 0.006 0.000 0.210 43 K C 2.167 178.625 176.600 -0.237 0.000 1.045 43 K CA 1.955 58.160 56.287 -0.136 0.000 0.937 43 K CB -0.938 31.479 32.500 -0.138 0.000 0.721 43 K HN 0.510 nan 8.250 nan 0.000 0.438 44 T N 0.970 115.285 114.554 -0.399 0.000 2.714 44 T HA -0.187 4.166 4.350 0.006 0.000 0.268 44 T C 1.464 175.553 174.700 -1.017 0.000 1.036 44 T CA 1.808 63.421 62.100 -0.811 0.000 1.148 44 T CB -0.294 67.832 68.868 -1.235 0.000 0.856 44 T HN 0.182 nan 8.240 nan 0.000 0.462 45 F N 0.316 120.131 119.950 -0.225 0.000 2.695 45 F HA 0.479 5.009 4.527 0.006 0.000 0.303 45 F C 1.626 177.386 175.800 -0.067 0.000 1.091 45 F CA -0.417 57.504 58.000 -0.132 0.000 1.300 45 F CB -0.184 38.734 39.000 -0.137 0.000 1.071 45 F HN 0.219 nan 8.300 nan 0.000 0.578 46 G N 1.728 110.515 108.800 -0.022 0.000 2.326 46 G HA2 -0.158 3.805 3.960 0.006 0.000 0.286 46 G HA3 -0.158 3.805 3.960 0.006 0.000 0.286 46 G C -0.152 174.727 174.900 -0.036 0.000 1.096 46 G CA 0.205 45.278 45.100 -0.044 0.000 1.003 46 G HN 0.525 nan 8.290 nan 0.000 0.503 47 S N -1.666 114.019 115.700 -0.025 0.000 2.542 47 S HA 0.746 5.219 4.470 0.006 0.000 0.293 47 S C 0.924 175.428 174.600 -0.160 0.000 1.089 47 S CA -0.428 57.741 58.200 -0.050 0.000 0.961 47 S CB 2.466 65.689 63.200 0.038 0.000 1.062 47 S HN 0.219 nan 8.310 nan 0.000 0.483 48 K N 0.242 120.481 120.400 -0.268 0.000 2.002 48 K HA 0.068 4.391 4.320 0.006 0.000 0.209 48 K C -0.540 175.591 176.600 -0.781 0.000 1.048 48 K CA 1.578 57.500 56.287 -0.609 0.000 0.930 48 K CB -0.156 31.811 32.500 -0.888 0.000 0.714 48 K HN 0.711 nan 8.250 nan 0.000 0.438 49 Y N -1.536 118.611 120.300 -0.256 0.000 2.536 49 Y HA 0.677 5.230 4.550 0.006 0.000 0.347 49 Y C -0.772 174.933 175.900 -0.325 0.000 1.000 49 Y CA -1.684 56.131 58.100 -0.475 0.000 1.051 49 Y CB 2.110 39.925 38.460 -1.074 0.000 1.259 49 Y HN -0.133 nan 8.280 nan 0.000 0.468 50 A N 1.163 123.892 122.820 -0.152 0.000 2.437 50 A HA 0.774 5.098 4.320 0.006 0.000 0.293 50 A C -1.901 175.648 177.584 -0.058 0.000 1.038 50 A CA -0.693 51.266 52.037 -0.130 0.000 0.708 50 A CB 1.020 19.893 19.000 -0.212 0.000 1.251 50 A HN 0.510 nan 8.150 nan 0.000 0.409 51 V N 3.476 123.384 119.914 -0.010 0.000 2.513 51 V HA 0.595 4.719 4.120 0.006 0.000 0.299 51 V C 0.185 176.277 176.094 -0.004 0.000 1.035 51 V CA -0.458 61.894 62.300 0.086 0.000 0.889 51 V CB 1.694 33.615 31.823 0.163 0.000 0.988 51 V HN 0.995 nan 8.190 nan 0.000 0.440 52 M N 6.775 126.401 119.600 0.044 0.000 2.300 52 M HA 0.771 5.254 4.480 0.006 0.000 0.348 52 M C -0.731 175.598 176.300 0.047 0.000 1.151 52 M CA -0.273 55.049 55.300 0.037 0.000 1.046 52 M CB 1.598 34.269 32.600 0.118 0.000 1.647 52 M HN 0.636 nan 8.290 nan 0.000 0.451 53 V N 1.824 121.756 119.914 0.030 0.000 3.204 53 V HA 0.622 4.745 4.120 0.006 0.000 0.316 53 V C 0.829 176.936 176.094 0.023 0.000 1.160 53 V CA 0.116 62.430 62.300 0.023 0.000 1.044 53 V CB 1.148 32.976 31.823 0.009 0.000 1.136 53 V HN 1.026 nan 8.190 nan 0.000 0.455 54 S N 0.178 115.884 115.700 0.010 0.000 2.442 54 S HA 0.071 4.544 4.470 0.006 0.000 0.236 54 S C 0.854 175.469 174.600 0.026 0.000 1.007 54 S CA 0.763 58.972 58.200 0.016 0.000 0.965 54 S CB -0.829 62.370 63.200 -0.001 0.000 0.773 54 S HN 2.099 nan 8.310 nan 0.000 0.504 55 S N -1.869 113.840 115.700 0.015 0.000 2.636 55 S HA 0.635 5.109 4.470 0.006 0.000 0.266 55 S C 0.823 175.432 174.600 0.014 0.000 1.147 55 S CA -0.388 57.823 58.200 0.018 0.000 0.815 55 S CB 0.667 63.849 63.200 -0.030 0.000 1.119 55 S HN 0.272 nan 8.310 nan 0.000 0.470 56 G N 1.034 109.841 108.800 0.011 0.000 2.422 56 G HA2 -0.013 3.950 3.960 0.006 0.000 0.218 56 G HA3 -0.013 3.950 3.960 0.006 0.000 0.218 56 G C 1.247 176.132 174.900 -0.025 0.000 1.140 56 G CA 1.073 46.178 45.100 0.007 0.000 0.775 56 G HN 0.810 nan 8.290 nan 0.000 0.545 57 S N 0.754 116.432 115.700 -0.036 0.000 2.370 57 S HA -0.176 4.298 4.470 0.006 0.000 0.226 57 S C 2.658 177.236 174.600 -0.037 0.000 1.033 57 S CA 1.994 60.183 58.200 -0.018 0.000 1.011 57 S CB -0.595 62.614 63.200 0.015 0.000 0.852 57 S HN 0.692 nan 8.310 nan 0.000 0.457 58 T N 0.464 114.987 114.554 -0.052 0.000 2.985 58 T HA 0.267 4.620 4.350 0.006 0.000 0.266 58 T C 1.887 176.549 174.700 -0.063 0.000 1.076 58 T CA 0.769 62.816 62.100 -0.088 0.000 1.135 58 T CB -0.357 68.456 68.868 -0.091 0.000 0.890 58 T HN 0.340 nan 8.240 nan 0.000 0.480 59 A N 2.521 125.322 122.820 -0.033 0.000 1.898 59 A HA -0.075 4.248 4.320 0.006 0.000 0.216 59 A C 2.364 179.927 177.584 -0.036 0.000 1.181 59 A CA 1.505 53.532 52.037 -0.016 0.000 0.620 59 A CB -0.890 18.116 19.000 0.010 0.000 0.819 59 A HN 0.444 nan 8.150 nan 0.000 0.442 60 N N -0.414 118.257 118.700 -0.048 0.000 2.223 60 N HA -0.123 4.620 4.740 0.006 0.000 0.185 60 N C 1.551 177.015 175.510 -0.076 0.000 1.016 60 N CA 1.406 54.415 53.050 -0.069 0.000 0.863 60 N CB -0.414 38.027 38.487 -0.076 0.000 0.983 60 N HN 0.498 nan 8.380 nan 0.000 0.429 61 L N 0.249 121.427 121.223 -0.075 0.000 2.095 61 L HA 0.095 4.439 4.340 0.006 0.000 0.204 61 L C 1.779 178.592 176.870 -0.096 0.000 1.080 61 L CA 1.047 55.832 54.840 -0.091 0.000 0.759 61 L CB -0.179 41.800 42.059 -0.134 0.000 0.914 61 L HN 0.079 nan 8.230 nan 0.000 0.439 62 L N -1.085 120.104 121.223 -0.056 0.000 2.141 62 L HA -0.175 4.169 4.340 0.006 0.000 0.209 62 L C 2.585 179.430 176.870 -0.042 0.000 1.094 62 L CA 1.340 56.180 54.840 0.001 0.000 0.763 62 L CB -0.595 41.492 42.059 0.047 0.000 0.908 62 L HN 0.425 nan 8.230 nan 0.000 0.437 63 M N 0.427 119.993 119.600 -0.057 0.000 2.082 63 M HA -0.259 4.224 4.480 0.006 0.000 0.258 63 M C 2.299 178.533 176.300 -0.110 0.000 1.071 63 M CA 2.016 57.277 55.300 -0.064 0.000 1.103 63 M CB -0.019 32.544 32.600 -0.061 0.000 1.307 63 M HN 0.104 nan 8.290 nan 0.000 0.409 64 I N 0.633 121.107 120.570 -0.160 0.000 2.264 64 I HA -0.228 3.946 4.170 0.006 0.000 0.248 64 I C 2.700 178.629 176.117 -0.313 0.000 1.111 64 I CA 1.477 62.655 61.300 -0.203 0.000 1.382 64 I CB -2.159 35.707 38.000 -0.223 0.000 1.060 64 I HN 0.384 nan 8.210 nan 0.000 0.418 65 A N 1.492 124.028 122.820 -0.474 0.000 1.841 65 A HA -0.168 4.155 4.320 0.006 0.000 0.216 65 A C 2.663 180.049 177.584 -0.330 0.000 1.199 65 A CA 2.489 54.203 52.037 -0.539 0.000 0.621 65 A CB -1.144 17.742 19.000 -0.190 0.000 0.835 65 A HN 0.402 nan 8.150 nan 0.000 0.445 66 A N -0.267 122.487 122.820 -0.111 0.000 1.985 66 A HA -0.250 4.073 4.320 0.006 0.000 0.223 66 A C 2.108 179.650 177.584 -0.069 0.000 1.189 66 A CA 1.973 54.010 52.037 -0.001 0.000 0.658 66 A CB -0.937 18.078 19.000 0.025 0.000 0.820 66 A HN 0.559 nan 8.150 nan 0.000 0.464 67 L N -2.649 118.500 121.223 -0.124 0.000 2.261 67 L HA -0.164 4.180 4.340 0.006 0.000 0.216 67 L C 1.951 178.659 176.870 -0.270 0.000 1.114 67 L CA 1.054 55.784 54.840 -0.183 0.000 0.777 67 L CB -0.384 41.527 42.059 -0.246 0.000 0.910 67 L HN 0.440 nan 8.230 nan 0.000 0.440 68 F N -2.188 117.507 119.950 -0.424 0.000 2.749 68 F HA 0.068 4.598 4.527 0.006 0.000 0.300 68 F C 1.441 177.169 175.800 -0.119 0.000 1.103 68 F CA 0.200 57.990 58.000 -0.349 0.000 1.342 68 F CB 0.231 38.927 39.000 -0.507 0.000 1.098 68 F HN -0.056 nan 8.300 nan 0.000 0.586 69 F N -0.584 119.475 119.950 0.182 0.000 2.720 69 F HA 0.145 4.675 4.527 0.006 0.000 0.301 69 F C 1.355 177.193 175.800 0.063 0.000 1.103 69 F CA -0.685 57.384 58.000 0.116 0.000 1.291 69 F CB -1.520 37.543 39.000 0.106 0.000 1.086 69 F HN -0.299 nan 8.300 nan 0.000 0.592 70 T N -1.187 113.481 114.554 0.190 0.000 2.939 70 T HA -0.038 4.316 4.350 0.006 0.000 0.319 70 T C 1.409 176.167 174.700 0.097 0.000 1.082 70 T CA -0.366 61.797 62.100 0.106 0.000 1.133 70 T CB 1.175 70.068 68.868 0.041 0.000 1.019 70 T HN -0.122 nan 8.240 nan 0.000 0.548 71 K N 0.947 121.391 120.400 0.073 0.000 2.090 71 K HA -0.146 4.177 4.320 0.006 0.000 0.218 71 K C 0.938 177.571 176.600 0.054 0.000 1.055 71 K CA 1.728 58.051 56.287 0.059 0.000 0.941 71 K CB -0.194 32.331 32.500 0.041 0.000 0.722 71 K HN 0.566 nan 8.250 nan 0.000 0.458 72 K N 1.183 121.606 120.400 0.039 0.000 2.299 72 K HA 0.193 4.516 4.320 0.006 0.000 0.268 72 K C -2.664 173.946 176.600 0.016 0.000 1.075 72 K CA -2.577 53.725 56.287 0.025 0.000 0.936 72 K CB 1.107 33.613 32.500 0.011 0.000 1.228 72 K HN -0.003 nan 8.250 nan 0.000 0.454 73 P HA 0.003 nan 4.420 nan 0.000 0.260 73 P C 0.132 177.384 177.300 -0.081 0.000 1.185 73 P CA 0.265 63.363 63.100 -0.004 0.000 0.763 73 P CB 0.452 32.169 31.700 0.029 0.000 0.776 74 R N 2.104 122.520 120.500 -0.140 0.000 2.200 74 R HA 0.195 4.539 4.340 0.006 0.000 0.208 74 R C 0.680 176.833 176.300 -0.246 0.000 1.033 74 R CA 0.598 56.599 56.100 -0.164 0.000 1.000 74 R CB -0.099 30.126 30.300 -0.125 0.000 0.906 74 R HN 0.447 nan 8.270 nan 0.000 0.462 75 L N -0.405 120.557 121.223 -0.434 0.000 2.479 75 L HA 0.443 4.786 4.340 0.006 0.000 0.255 75 L C -0.909 175.535 176.870 -0.709 0.000 1.026 75 L CA -0.888 53.629 54.840 -0.537 0.000 0.842 75 L CB 2.694 44.336 42.059 -0.695 0.000 1.444 75 L HN -0.172 nan 8.230 nan 0.000 0.409 76 K N 0.199 120.383 120.400 -0.361 0.000 2.499 76 K HA 0.431 4.755 4.320 0.006 0.000 0.277 76 K C -1.458 175.259 176.600 0.195 0.000 1.025 76 K CA -1.197 55.089 56.287 -0.002 0.000 0.900 76 K CB 2.079 34.609 32.500 0.049 0.000 1.494 76 K HN 0.331 nan 8.250 nan 0.000 0.442 77 K N 0.495 121.080 120.400 0.307 0.000 2.504 77 K HA -0.028 4.295 4.320 0.006 0.000 0.278 77 K C 0.852 177.529 176.600 0.129 0.000 1.025 77 K CA 1.684 58.100 56.287 0.215 0.000 1.093 77 K CB 0.016 32.605 32.500 0.147 0.000 0.873 77 K HN 0.864 nan 8.250 nan 0.000 0.483 78 G N 2.586 111.459 108.800 0.122 0.000 2.258 78 G HA2 -0.239 3.725 3.960 0.006 0.000 0.233 78 G HA3 -0.239 3.725 3.960 0.006 0.000 0.233 78 G C -0.206 174.737 174.900 0.071 0.000 1.006 78 G CA -0.105 45.047 45.100 0.087 0.000 0.620 78 G HN 0.673 nan 8.290 nan 0.000 0.511 79 D N 1.633 122.070 120.400 0.062 0.000 2.583 79 D HA 0.341 4.984 4.640 0.006 0.000 0.232 79 D C 0.814 177.135 176.300 0.036 0.000 1.128 79 D CA 0.650 54.664 54.000 0.024 0.000 0.859 79 D CB 0.675 41.459 40.800 -0.027 0.000 1.169 79 D HN 0.695 nan 8.370 nan 0.000 0.481 80 E N 3.037 123.250 120.200 0.023 0.000 2.194 80 E HA 0.281 4.635 4.350 0.006 0.000 0.284 80 E C -0.821 175.784 176.600 0.009 0.000 1.035 80 E CA -0.526 55.891 56.400 0.029 0.000 0.836 80 E CB 0.638 30.356 29.700 0.029 0.000 1.070 80 E HN 0.441 nan 8.360 nan 0.000 0.401 81 I N 5.577 126.155 120.570 0.013 0.000 2.474 81 I HA 0.367 4.540 4.170 0.006 0.000 0.294 81 I C -0.842 175.251 176.117 -0.040 0.000 1.005 81 I CA -0.991 60.299 61.300 -0.016 0.000 1.113 81 I CB 1.058 39.051 38.000 -0.013 0.000 1.289 81 I HN 0.641 nan 8.210 nan 0.000 0.436 82 I N 8.180 128.718 120.570 -0.053 0.000 2.331 82 I HA 0.361 4.535 4.170 0.006 0.000 0.292 82 I C -0.406 175.653 176.117 -0.098 0.000 0.998 82 I CA -0.556 60.703 61.300 -0.069 0.000 1.267 82 I CB 1.520 39.486 38.000 -0.056 0.000 1.386 82 I HN 0.379 nan 8.210 nan 0.000 0.476 83 V N 5.107 124.937 119.914 -0.140 0.000 2.962 83 V HA 0.687 4.810 4.120 0.006 0.000 0.313 83 V C -2.791 173.269 176.094 -0.057 0.000 1.099 83 V CA -2.213 60.005 62.300 -0.137 0.000 0.971 83 V CB 1.893 33.594 31.823 -0.204 0.000 1.028 83 V HN 0.469 nan 8.190 nan 0.000 0.430 84 P HA 0.342 nan 4.420 nan 0.000 0.281 84 P C 0.404 177.833 177.300 0.214 0.000 1.249 84 P CA -0.068 63.075 63.100 0.071 0.000 0.810 84 P CB 1.874 33.581 31.700 0.011 0.000 1.008 85 A N 2.188 125.153 122.820 0.242 0.000 2.168 85 A HA 0.079 4.403 4.320 0.006 0.000 0.215 85 A C 0.845 178.581 177.584 0.252 0.000 1.152 85 A CA 0.982 53.203 52.037 0.306 0.000 0.716 85 A CB -0.403 18.711 19.000 0.189 0.000 0.794 85 A HN 0.396 nan 8.150 nan 0.000 0.465 86 V N 0.335 120.364 119.914 0.193 0.000 2.357 86 V HA 0.586 4.710 4.120 0.006 0.000 0.281 86 V C -0.238 175.923 176.094 0.112 0.000 1.015 86 V CA 0.011 62.407 62.300 0.159 0.000 0.827 86 V CB 0.806 32.682 31.823 0.088 0.000 1.018 86 V HN 0.343 nan 8.190 nan 0.000 0.432 87 S N 4.138 119.937 115.700 0.165 0.000 2.688 87 S HA 0.531 5.004 4.470 0.006 0.000 0.275 87 S C -1.603 173.039 174.600 0.070 0.000 1.175 87 S CA -0.587 57.612 58.200 -0.002 0.000 0.818 87 S CB 1.530 64.560 63.200 -0.284 0.000 1.157 87 S HN 0.700 nan 8.310 nan 0.000 0.482 88 W N 2.338 123.538 121.300 -0.167 0.000 2.170 88 W HA 0.202 4.866 4.660 0.006 0.000 0.336 88 W C 1.529 177.945 176.519 -0.171 0.000 1.283 88 W CA 0.585 57.858 57.345 -0.121 0.000 1.224 88 W CB 1.031 30.388 29.460 -0.171 0.000 1.132 88 W HN 1.005 nan 8.180 nan 0.000 0.571 89 S N 1.415 116.390 115.700 -1.209 0.000 2.380 89 S HA -0.318 4.155 4.470 0.006 0.000 0.229 89 S C 1.600 175.617 174.600 -0.972 0.000 1.043 89 S CA 2.416 60.118 58.200 -0.829 0.000 1.038 89 S CB -1.285 61.469 63.200 -0.744 0.000 0.872 89 S HN 0.647 nan 8.310 nan 0.000 0.456 90 T N -1.899 112.341 114.554 -0.524 0.000 3.163 90 T HA 0.078 4.432 4.350 0.006 0.000 0.260 90 T C 1.422 175.975 174.700 -0.244 0.000 1.156 90 T CA 1.140 63.110 62.100 -0.217 0.000 1.072 90 T CB -0.815 68.135 68.868 0.137 0.000 0.937 90 T HN 0.460 nan 8.240 nan 0.000 0.528 91 T N 0.816 115.088 114.554 -0.471 0.000 2.937 91 T HA 0.092 4.445 4.350 0.006 0.000 0.260 91 T C 1.101 175.426 174.700 -0.624 0.000 1.051 91 T CA 0.818 62.563 62.100 -0.591 0.000 1.141 91 T CB -0.260 68.050 68.868 -0.930 0.000 0.879 91 T HN 0.550 nan 8.240 nan 0.000 0.459 92 Y N -0.186 119.897 120.300 -0.362 0.000 2.230 92 Y HA 0.099 4.652 4.550 0.006 0.000 0.294 92 Y C 2.257 178.247 175.900 0.149 0.000 1.120 92 Y CA -0.071 57.922 58.100 -0.179 0.000 1.129 92 Y CB -0.972 37.255 38.460 -0.388 0.000 1.040 92 Y HN 0.097 nan 8.280 nan 0.000 0.519 93 Y N -0.094 120.374 120.300 0.280 0.000 2.096 93 Y HA -0.232 4.322 4.550 0.006 0.000 0.276 93 Y C -0.514 175.409 175.900 0.038 0.000 1.209 93 Y CA 1.099 59.294 58.100 0.158 0.000 1.137 93 Y CB -2.602 35.917 38.460 0.098 0.000 0.956 93 Y HN 0.193 nan 8.280 nan 0.000 0.506 94 P HA -0.119 nan 4.420 nan 0.000 0.222 94 P C 1.601 179.018 177.300 0.194 0.000 1.147 94 P CA 1.417 64.624 63.100 0.178 0.000 0.790 94 P CB -0.198 31.547 31.700 0.075 0.000 0.780 95 L N -0.969 120.343 121.223 0.148 0.000 2.109 95 L HA -0.108 4.236 4.340 0.006 0.000 0.207 95 L C 2.704 179.623 176.870 0.082 0.000 1.086 95 L CA 1.185 56.114 54.840 0.149 0.000 0.760 95 L CB -1.070 41.093 42.059 0.175 0.000 0.910 95 L HN 0.022 nan 8.230 nan 0.000 0.437 96 Q N 0.867 120.617 119.800 -0.082 0.000 2.083 96 Q HA -0.203 4.141 4.340 0.006 0.000 0.198 96 Q C 2.068 177.967 176.000 -0.170 0.000 0.969 96 Q CA 1.602 57.187 55.803 -0.363 0.000 0.838 96 Q CB 0.023 28.189 28.738 -0.952 0.000 0.900 96 Q HN 0.574 nan 8.270 nan 0.000 0.436 97 Q N -1.020 118.741 119.800 -0.065 0.000 2.226 97 Q HA -0.139 4.204 4.340 0.006 0.000 0.204 97 Q C 0.573 176.417 176.000 -0.261 0.000 0.975 97 Q CA 1.138 56.880 55.803 -0.103 0.000 0.866 97 Q CB 0.054 28.776 28.738 -0.027 0.000 0.915 97 Q HN 0.368 nan 8.270 nan 0.000 0.440 98 Y N -0.726 119.494 120.300 -0.134 0.000 2.607 98 Y HA 0.307 4.860 4.550 0.006 0.000 0.266 98 Y C 1.058 176.902 175.900 -0.093 0.000 1.178 98 Y CA -0.054 57.895 58.100 -0.252 0.000 1.226 98 Y CB 0.725 38.946 38.460 -0.397 0.000 1.144 98 Y HN 0.106 nan 8.280 nan 0.000 0.528 99 G N 1.041 109.854 108.800 0.020 0.000 2.273 99 G HA2 -0.297 3.667 3.960 0.006 0.000 0.280 99 G HA3 -0.297 3.667 3.960 0.006 0.000 0.280 99 G C -0.342 174.645 174.900 0.145 0.000 1.047 99 G CA 0.059 45.196 45.100 0.062 0.000 0.869 99 G HN 0.271 nan 8.290 nan 0.000 0.502 100 L N -1.100 120.224 121.223 0.169 0.000 2.360 100 L HA 0.732 5.075 4.340 0.006 0.000 0.271 100 L C 0.821 177.784 176.870 0.156 0.000 1.057 100 L CA -1.238 53.705 54.840 0.171 0.000 0.803 100 L CB 1.145 43.311 42.059 0.178 0.000 1.207 100 L HN 0.207 nan 8.230 nan 0.000 0.445 101 R N 1.029 121.609 120.500 0.134 0.000 2.265 101 R HA 0.495 4.838 4.340 0.006 0.000 0.314 101 R C -1.401 174.988 176.300 0.148 0.000 1.053 101 R CA -0.251 55.938 56.100 0.147 0.000 0.931 101 R CB 0.852 31.215 30.300 0.105 0.000 1.024 101 R HN 0.423 nan 8.270 nan 0.000 0.457 102 V N 5.871 125.916 119.914 0.217 0.000 2.370 102 V HA 0.294 4.418 4.120 0.006 0.000 0.279 102 V C -0.099 176.060 176.094 0.108 0.000 1.029 102 V CA -0.552 61.828 62.300 0.133 0.000 0.870 102 V CB 1.350 33.265 31.823 0.154 0.000 0.984 102 V HN 0.706 nan 8.190 nan 0.000 0.451 103 K N 5.068 125.463 120.400 -0.008 0.000 2.293 103 K HA 0.497 4.821 4.320 0.006 0.000 0.267 103 K C -1.249 175.327 176.600 -0.041 0.000 1.010 103 K CA -0.481 55.841 56.287 0.057 0.000 0.875 103 K CB 0.694 33.238 32.500 0.073 0.000 1.106 103 K HN 0.442 nan 8.250 nan 0.000 0.450 104 F N 3.303 123.337 119.950 0.140 0.000 2.404 104 F HA 0.280 4.811 4.527 0.006 0.000 0.345 104 F C 0.060 175.928 175.800 0.114 0.000 1.110 104 F CA -0.465 57.599 58.000 0.108 0.000 1.130 104 F CB 1.438 40.498 39.000 0.101 0.000 1.129 104 F HN 0.075 nan 8.300 nan 0.000 0.500 105 V N 2.446 122.503 119.914 0.238 0.000 2.604 105 V HA 0.240 4.364 4.120 0.006 0.000 0.305 105 V C -0.235 175.953 176.094 0.156 0.000 1.043 105 V CA -1.113 61.295 62.300 0.180 0.000 0.888 105 V CB 1.786 33.651 31.823 0.071 0.000 0.995 105 V HN 0.573 nan 8.190 nan 0.000 0.429 106 D N 2.069 122.553 120.400 0.139 0.000 2.341 106 D HA 0.171 4.815 4.640 0.006 0.000 0.235 106 D C 0.065 176.406 176.300 0.069 0.000 1.265 106 D CA 0.276 54.336 54.000 0.101 0.000 0.888 106 D CB 0.579 41.430 40.800 0.085 0.000 1.192 106 D HN 0.602 nan 8.370 nan 0.000 0.462 107 I N -1.761 118.843 120.570 0.056 0.000 2.822 107 I HA 0.413 4.587 4.170 0.006 0.000 0.312 107 I C 0.028 176.156 176.117 0.019 0.000 1.011 107 I CA -0.981 60.336 61.300 0.029 0.000 1.105 107 I CB 1.596 39.615 38.000 0.030 0.000 1.291 107 I HN 0.117 nan 8.210 nan 0.000 0.474 108 D N 2.691 123.089 120.400 -0.003 0.000 2.264 108 D HA 0.111 4.755 4.640 0.006 0.000 0.250 108 D C 0.622 176.925 176.300 0.006 0.000 1.113 108 D CA -0.290 53.707 54.000 -0.005 0.000 0.871 108 D CB 1.716 42.501 40.800 -0.025 0.000 1.167 108 D HN 0.629 nan 8.370 nan 0.000 0.447 109 I N 4.164 124.741 120.570 0.011 0.000 2.614 109 I HA -0.199 3.974 4.170 0.006 0.000 0.258 109 I C 1.596 177.731 176.117 0.030 0.000 1.189 109 I CA 0.961 62.275 61.300 0.022 0.000 1.462 109 I CB -0.281 37.717 38.000 -0.003 0.000 1.092 109 I HN 0.417 nan 8.210 nan 0.000 0.442 110 N N -0.942 117.770 118.700 0.020 0.000 2.349 110 N HA -0.032 4.711 4.740 0.006 0.000 0.180 110 N C 1.804 177.327 175.510 0.022 0.000 1.024 110 N CA 1.686 54.755 53.050 0.033 0.000 0.869 110 N CB -0.474 38.031 38.487 0.030 0.000 1.022 110 N HN 0.430 nan 8.380 nan 0.000 0.433 111 T N -0.685 113.865 114.554 -0.006 0.000 3.035 111 T HA 0.201 4.554 4.350 0.006 0.000 0.259 111 T C 1.291 175.960 174.700 -0.050 0.000 1.078 111 T CA 0.351 62.428 62.100 -0.038 0.000 1.132 111 T CB 0.036 68.863 68.868 -0.069 0.000 0.900 111 T HN 0.218 nan 8.240 nan 0.000 0.480 112 L N -1.565 119.640 121.223 -0.029 0.000 4.800 112 L HA -0.167 4.176 4.340 0.006 0.000 0.400 112 L C -0.049 176.792 176.870 -0.048 0.000 0.857 112 L CA 0.553 55.379 54.840 -0.022 0.000 1.908 112 L CB -2.377 39.670 42.059 -0.020 0.000 1.598 112 L HN 0.368 nan 8.230 nan 0.000 0.593 113 N N 0.808 119.459 118.700 -0.082 0.000 2.366 113 N HA 0.416 5.160 4.740 0.006 0.000 0.277 113 N C 0.200 175.662 175.510 -0.080 0.000 1.275 113 N CA -0.482 52.503 53.050 -0.108 0.000 0.964 113 N CB 0.933 39.315 38.487 -0.176 0.000 1.167 113 N HN 0.171 nan 8.380 nan 0.000 0.568 114 I N 0.539 121.054 120.570 -0.092 0.000 2.775 114 I HA -0.161 4.012 4.170 0.006 0.000 0.290 114 I C 0.170 176.250 176.117 -0.063 0.000 1.203 114 I CA 0.235 61.497 61.300 -0.063 0.000 1.433 114 I CB 0.240 38.194 38.000 -0.077 0.000 1.354 114 I HN 0.406 nan 8.210 nan 0.000 0.579 115 D N 6.905 127.288 120.400 -0.029 0.000 2.358 115 D HA 0.056 4.699 4.640 0.006 0.000 0.258 115 D C 1.293 177.570 176.300 -0.039 0.000 1.223 115 D CA -0.197 53.789 54.000 -0.024 0.000 0.886 115 D CB 0.711 41.516 40.800 0.008 0.000 1.120 115 D HN 0.321 nan 8.370 nan 0.000 0.482 116 I N 3.345 123.884 120.570 -0.052 0.000 2.163 116 I HA -0.207 3.966 4.170 0.006 0.000 0.243 116 I C 1.973 178.067 176.117 -0.038 0.000 1.085 116 I CA 1.265 62.531 61.300 -0.056 0.000 1.347 116 I CB -0.655 37.310 38.000 -0.058 0.000 1.044 116 I HN 0.602 nan 8.210 nan 0.000 0.408 117 E N 0.643 120.832 120.200 -0.019 0.000 2.204 117 E HA -0.107 4.246 4.350 0.006 0.000 0.195 117 E C 2.317 178.919 176.600 0.004 0.000 0.990 117 E CA 1.025 57.423 56.400 -0.004 0.000 0.821 117 E CB -0.055 29.650 29.700 0.008 0.000 0.750 117 E HN 0.460 nan 8.360 nan 0.000 0.477 118 S N 0.956 116.659 115.700 0.004 0.000 2.387 118 S HA -0.052 4.421 4.470 0.006 0.000 0.221 118 S C 1.930 176.445 174.600 -0.141 0.000 1.041 118 S CA 0.222 58.429 58.200 0.012 0.000 0.959 118 S CB -0.233 63.017 63.200 0.083 0.000 0.843 118 S HN 0.122 nan 8.310 nan 0.000 0.488 119 L N 2.660 123.822 121.223 -0.102 0.000 1.997 119 L HA -0.170 4.173 4.340 0.006 0.000 0.216 119 L C 1.962 178.754 176.870 -0.130 0.000 1.074 119 L CA 1.877 56.642 54.840 -0.124 0.000 0.763 119 L CB -0.748 41.260 42.059 -0.084 0.000 0.890 119 L HN 0.125 nan 8.230 nan 0.000 0.434 120 K N -0.438 119.912 120.400 -0.085 0.000 2.001 120 K HA -0.319 4.004 4.320 0.006 0.000 0.223 120 K C 2.113 178.667 176.600 -0.075 0.000 1.055 120 K CA 2.449 58.700 56.287 -0.060 0.000 0.965 120 K CB -0.427 32.055 32.500 -0.031 0.000 0.730 120 K HN 0.528 nan 8.250 nan 0.000 0.449 121 E N -0.218 119.933 120.200 -0.081 0.000 2.418 121 E HA -0.078 4.275 4.350 0.006 0.000 0.197 121 E C 1.474 177.956 176.600 -0.197 0.000 1.026 121 E CA 0.540 56.905 56.400 -0.059 0.000 0.862 121 E CB 0.162 29.898 29.700 0.060 0.000 0.799 121 E HN 0.373 nan 8.360 nan 0.000 0.518 122 A N 0.138 122.693 122.820 -0.442 0.000 1.984 122 A HA 0.095 4.418 4.320 0.006 0.000 0.214 122 A C 0.956 178.425 177.584 -0.192 0.000 1.173 122 A CA -0.027 51.664 52.037 -0.577 0.000 0.673 122 A CB 0.225 18.823 19.000 -0.670 0.000 0.830 122 A HN 0.092 nan 8.150 nan 0.000 0.453 123 V N 2.361 122.193 119.914 -0.137 0.000 2.450 123 V HA 0.221 4.344 4.120 0.006 0.000 0.281 123 V C 0.424 176.494 176.094 -0.039 0.000 1.019 123 V CA 0.403 62.661 62.300 -0.070 0.000 1.062 123 V CB 0.198 31.986 31.823 -0.059 0.000 0.979 123 V HN 0.442 nan 8.190 nan 0.000 0.477 124 T N 3.068 117.610 114.554 -0.019 0.000 2.919 124 T HA 0.242 4.595 4.350 0.006 0.000 0.282 124 T C 0.901 175.600 174.700 -0.002 0.000 1.020 124 T CA -0.564 61.535 62.100 -0.002 0.000 0.994 124 T CB 1.283 70.159 68.868 0.013 0.000 1.180 124 T HN 0.636 nan 8.240 nan 0.000 0.566 125 D N 1.128 121.530 120.400 0.003 0.000 2.218 125 D HA -0.093 4.550 4.640 0.006 0.000 0.204 125 D C 2.160 178.460 176.300 0.001 0.000 0.976 125 D CA 1.335 55.336 54.000 0.002 0.000 0.853 125 D CB -0.145 40.658 40.800 0.005 0.000 0.939 125 D HN 0.534 nan 8.370 nan 0.000 0.481 126 S N -0.657 115.046 115.700 0.005 0.000 2.522 126 S HA -0.027 4.446 4.470 0.006 0.000 0.227 126 S C 1.060 175.661 174.600 0.000 0.000 0.986 126 S CA 0.046 58.249 58.200 0.005 0.000 0.929 126 S CB -0.264 62.944 63.200 0.014 0.000 0.769 126 S HN -0.073 nan 8.310 nan 0.000 0.529 127 T N 3.261 117.812 114.554 -0.005 0.000 2.784 127 T HA 0.206 4.559 4.350 0.006 0.000 0.291 127 T C 0.836 175.524 174.700 -0.020 0.000 0.942 127 T CA -0.089 62.003 62.100 -0.012 0.000 1.161 127 T CB 0.806 69.662 68.868 -0.019 0.000 0.885 127 T HN 0.059 nan 8.240 nan 0.000 0.534 128 K N 1.699 122.083 120.400 -0.026 0.000 2.334 128 K HA 0.478 4.802 4.320 0.006 0.000 0.195 128 K C 0.383 176.954 176.600 -0.048 0.000 1.045 128 K CA 0.058 56.321 56.287 -0.040 0.000 1.004 128 K CB 0.491 32.958 32.500 -0.054 0.000 0.837 128 K HN 0.756 nan 8.250 nan 0.000 0.510 129 A N 0.017 122.811 122.820 -0.043 0.000 2.608 129 A HA 0.596 4.919 4.320 0.006 0.000 0.292 129 A C -1.553 176.005 177.584 -0.044 0.000 1.066 129 A CA -0.697 51.312 52.037 -0.047 0.000 0.676 129 A CB 0.949 19.913 19.000 -0.060 0.000 1.277 129 A HN -0.000 nan 8.150 nan 0.000 0.413 130 I N 2.196 122.740 120.570 -0.043 0.000 2.448 130 I HA 0.233 4.406 4.170 0.006 0.000 0.281 130 I C -1.113 174.975 176.117 -0.049 0.000 1.027 130 I CA -0.592 60.681 61.300 -0.045 0.000 1.111 130 I CB 1.550 39.531 38.000 -0.032 0.000 1.236 130 I HN 0.523 nan 8.210 nan 0.000 0.452 131 L N 8.434 129.615 121.223 -0.070 0.000 2.268 131 L HA 0.376 4.720 4.340 0.006 0.000 0.289 131 L C 0.498 177.313 176.870 -0.091 0.000 1.064 131 L CA 0.186 54.973 54.840 -0.088 0.000 0.824 131 L CB 0.523 42.511 42.059 -0.118 0.000 1.202 131 L HN 0.662 nan 8.230 nan 0.000 0.433 132 T N 2.172 116.688 114.554 -0.063 0.000 2.927 132 T HA 0.779 5.132 4.350 0.006 0.000 0.281 132 T C -0.287 174.357 174.700 -0.092 0.000 0.998 132 T CA -0.772 61.290 62.100 -0.063 0.000 1.019 132 T CB 1.796 70.658 68.868 -0.010 0.000 1.061 132 T HN 0.291 nan 8.240 nan 0.000 0.518 133 V N 2.408 122.252 119.914 -0.117 0.000 2.525 133 V HA 0.390 4.514 4.120 0.006 0.000 0.299 133 V C -0.716 175.290 176.094 -0.147 0.000 1.034 133 V CA -1.198 61.017 62.300 -0.142 0.000 0.863 133 V CB 1.755 33.479 31.823 -0.166 0.000 0.999 133 V HN 0.898 nan 8.190 nan 0.000 0.423 134 N N 4.102 122.717 118.700 -0.142 0.000 2.415 134 N HA 0.341 5.085 4.740 0.006 0.000 0.246 134 N C -0.717 174.692 175.510 -0.168 0.000 1.078 134 N CA -0.327 52.633 53.050 -0.151 0.000 0.942 134 N CB 1.673 40.100 38.487 -0.100 0.000 1.140 134 N HN 0.471 nan 8.380 nan 0.000 0.501 135 L N 4.001 125.119 121.223 -0.175 0.000 2.276 135 L HA 0.297 4.640 4.340 0.006 0.000 0.286 135 L C 0.921 177.681 176.870 -0.183 0.000 1.061 135 L CA -0.009 54.721 54.840 -0.184 0.000 0.807 135 L CB 0.266 42.236 42.059 -0.148 0.000 1.177 135 L HN 0.517 nan 8.230 nan 0.000 0.429 136 L N 5.309 126.396 121.223 -0.227 0.000 4.001 136 L HA -0.325 4.019 4.340 0.006 0.000 0.413 136 L C 1.150 178.021 176.870 0.002 0.000 1.185 136 L CA 0.572 55.350 54.840 -0.103 0.000 0.963 136 L CB -2.526 39.525 42.059 -0.014 0.000 1.976 136 L HN 1.060 nan 8.230 nan 0.000 0.939 137 G N -0.883 107.904 108.800 -0.022 0.000 2.258 137 G HA2 -0.337 3.626 3.960 0.006 0.000 0.233 137 G HA3 -0.337 3.626 3.960 0.006 0.000 0.233 137 G C 0.110 174.919 174.900 -0.153 0.000 1.006 137 G CA 0.395 45.488 45.100 -0.012 0.000 0.620 137 G HN 0.514 nan 8.290 nan 0.000 0.511 138 N N 2.947 121.499 118.700 -0.246 0.000 2.402 138 N HA 0.477 5.221 4.740 0.006 0.000 0.252 138 N C -1.687 173.706 175.510 -0.194 0.000 1.118 138 N CA -1.322 51.572 53.050 -0.260 0.000 0.945 138 N CB 1.347 39.647 38.487 -0.311 0.000 1.147 138 N HN 0.289 nan 8.380 nan 0.000 0.495 139 P HA 0.038 nan 4.420 nan 0.000 0.274 139 P C -0.736 176.264 177.300 -0.501 0.000 1.237 139 P CA -0.209 62.746 63.100 -0.241 0.000 0.793 139 P CB 0.867 32.516 31.700 -0.084 0.000 0.977 140 N N 1.425 119.581 118.700 -0.907 0.000 2.503 140 N HA 0.015 4.758 4.740 0.006 0.000 0.267 140 N C 0.521 175.159 175.510 -1.452 0.000 1.214 140 N CA -0.173 52.224 53.050 -1.089 0.000 0.959 140 N CB 0.303 38.075 38.487 -1.193 0.000 1.142 140 N HN 0.452 nan 8.380 nan 0.000 0.455 141 N N 2.348 120.489 118.700 -0.932 0.000 2.421 141 N HA -0.014 4.729 4.740 0.006 0.000 0.260 141 N C 0.251 175.233 175.510 -0.879 0.000 1.173 141 N CA 0.033 52.522 53.050 -0.936 0.000 0.960 141 N CB -0.190 38.080 38.487 -0.362 0.000 1.273 141 N HN 0.360 nan 8.380 nan 0.000 0.497 142 F N 1.490 120.854 119.950 -0.977 0.000 2.234 142 F HA -0.068 4.462 4.527 0.006 0.000 0.299 142 F C 1.988 177.662 175.800 -0.209 0.000 1.087 142 F CA 0.692 58.351 58.000 -0.568 0.000 1.340 142 F CB -0.031 38.478 39.000 -0.818 0.000 1.031 142 F HN 0.424 nan 8.300 nan 0.000 0.500 143 D N 0.154 120.593 120.400 0.065 0.000 2.144 143 D HA -0.146 4.497 4.640 0.006 0.000 0.199 143 D C 2.069 178.410 176.300 0.069 0.000 0.984 143 D CA 1.100 55.197 54.000 0.161 0.000 0.834 143 D CB -0.116 40.843 40.800 0.265 0.000 0.955 143 D HN 0.302 nan 8.370 nan 0.000 0.465 144 E N 0.913 121.112 120.200 -0.001 0.000 2.047 144 E HA -0.099 4.254 4.350 0.006 0.000 0.191 144 E C 2.526 179.110 176.600 -0.026 0.000 0.987 144 E CA 0.292 56.680 56.400 -0.021 0.000 0.799 144 E CB -0.181 29.481 29.700 -0.064 0.000 0.752 144 E HN 0.415 nan 8.360 nan 0.000 0.449 145 I N 1.536 122.075 120.570 -0.053 0.000 2.163 145 I HA -0.280 3.894 4.170 0.006 0.000 0.243 145 I C 1.982 178.112 176.117 0.022 0.000 1.085 145 I CA 1.093 62.379 61.300 -0.023 0.000 1.347 145 I CB -0.903 37.097 38.000 0.000 0.000 1.044 145 I HN 0.073 nan 8.210 nan 0.000 0.408 146 N N 1.484 120.220 118.700 0.059 0.000 2.272 146 N HA -0.186 4.557 4.740 0.006 0.000 0.185 146 N C 1.800 177.337 175.510 0.046 0.000 1.014 146 N CA 1.395 54.486 53.050 0.069 0.000 0.870 146 N CB -0.123 38.428 38.487 0.107 0.000 0.975 146 N HN 0.501 nan 8.380 nan 0.000 0.433 147 K N 0.632 121.054 120.400 0.037 0.000 2.062 147 K HA 0.083 4.407 4.320 0.006 0.000 0.205 147 K C 2.145 178.753 176.600 0.013 0.000 1.051 147 K CA 0.624 56.927 56.287 0.027 0.000 0.941 147 K CB 0.084 32.598 32.500 0.023 0.000 0.719 147 K HN 0.124 nan 8.250 nan 0.000 0.440 148 I N 0.808 121.380 120.570 0.003 0.000 2.226 148 I HA -0.260 3.914 4.170 0.006 0.000 0.245 148 I C 1.996 178.111 176.117 -0.004 0.000 1.100 148 I CA 0.924 62.219 61.300 -0.008 0.000 1.374 148 I CB -0.555 37.431 38.000 -0.023 0.000 1.057 148 I HN 0.063 nan 8.210 nan 0.000 0.413 149 I N 0.623 121.194 120.570 0.002 0.000 2.053 149 I HA -0.241 3.932 4.170 0.006 0.000 0.236 149 I C 1.806 177.925 176.117 0.005 0.000 1.038 149 I CA 1.954 63.256 61.300 0.003 0.000 1.304 149 I CB -1.460 36.548 38.000 0.013 0.000 1.023 149 I HN 0.529 nan 8.210 nan 0.000 0.395 150 G N -1.405 107.401 108.800 0.011 0.000 2.662 150 G HA2 -0.114 3.849 3.960 0.006 0.000 0.236 150 G HA3 -0.114 3.849 3.960 0.006 0.000 0.236 150 G C 0.743 175.650 174.900 0.013 0.000 1.212 150 G CA 0.165 45.272 45.100 0.011 0.000 0.968 150 G HN 0.839 nan 8.290 nan 0.000 0.576 151 G N 0.521 109.327 108.800 0.009 0.000 3.192 151 G HA2 0.437 4.401 3.960 0.006 0.000 0.239 151 G HA3 0.437 4.401 3.960 0.006 0.000 0.239 151 G C 0.665 175.568 174.900 0.004 0.000 1.084 151 G CA 0.428 45.533 45.100 0.008 0.000 0.784 151 G HN 0.661 nan 8.290 nan 0.000 0.540 152 R N 1.073 121.575 120.500 0.002 0.000 2.585 152 R HA 0.045 4.388 4.340 0.006 0.000 0.275 152 R C -0.706 175.591 176.300 -0.005 0.000 1.018 152 R CA -0.261 55.838 56.100 -0.002 0.000 1.072 152 R CB 0.700 30.997 30.300 -0.004 0.000 0.953 152 R HN -0.081 nan 8.270 nan 0.000 0.419 153 D N 3.465 123.860 120.400 -0.008 0.000 2.662 153 D HA 0.092 4.735 4.640 0.006 0.000 0.228 153 D C -0.558 175.730 176.300 -0.020 0.000 1.093 153 D CA 0.319 54.311 54.000 -0.014 0.000 1.075 153 D CB -0.311 40.480 40.800 -0.015 0.000 1.122 153 D HN 0.338 nan 8.370 nan 0.000 0.475 154 I N 3.067 123.626 120.570 -0.018 0.000 2.439 154 I HA 0.266 4.439 4.170 0.006 0.000 0.285 154 I C 0.176 176.279 176.117 -0.023 0.000 1.021 154 I CA -0.909 60.378 61.300 -0.022 0.000 1.091 154 I CB 1.771 39.761 38.000 -0.017 0.000 1.242 154 I HN -0.085 nan 8.210 nan 0.000 0.439 155 I N 6.496 127.046 120.570 -0.034 0.000 2.474 155 I HA 0.197 4.371 4.170 0.006 0.000 0.287 155 I C -0.337 175.762 176.117 -0.030 0.000 1.048 155 I CA -0.413 60.866 61.300 -0.036 0.000 1.383 155 I CB 1.232 39.199 38.000 -0.054 0.000 1.412 155 I HN 0.362 nan 8.210 nan 0.000 0.531 156 L N 7.780 128.990 121.223 -0.020 0.000 2.313 156 L HA 0.628 4.971 4.340 0.006 0.000 0.283 156 L C -1.114 175.743 176.870 -0.020 0.000 1.013 156 L CA -0.033 54.800 54.840 -0.011 0.000 0.816 156 L CB 0.988 43.056 42.059 0.014 0.000 1.236 156 L HN 0.469 nan 8.230 nan 0.000 0.419 157 L N 4.025 125.232 121.223 -0.027 0.000 2.341 157 L HA 0.613 4.957 4.340 0.006 0.000 0.267 157 L C -0.573 176.276 176.870 -0.035 0.000 1.009 157 L CA -0.729 54.088 54.840 -0.039 0.000 0.819 157 L CB 2.166 44.190 42.059 -0.059 0.000 1.323 157 L HN 0.575 nan 8.230 nan 0.000 0.425 158 E N 1.182 121.353 120.200 -0.049 0.000 2.216 158 E HA 0.150 4.504 4.350 0.006 0.000 0.260 158 E C -1.572 174.954 176.600 -0.124 0.000 0.880 158 E CA -0.587 55.777 56.400 -0.061 0.000 0.765 158 E CB 1.933 31.604 29.700 -0.048 0.000 1.174 158 E HN 0.361 nan 8.360 nan 0.000 0.417 159 D N 2.972 123.285 120.400 -0.145 0.000 2.347 159 D HA 0.096 4.740 4.640 0.006 0.000 0.235 159 D C -0.299 175.869 176.300 -0.220 0.000 1.149 159 D CA -0.177 53.711 54.000 -0.186 0.000 0.850 159 D CB 0.588 41.266 40.800 -0.202 0.000 1.061 159 D HN 0.285 nan 8.370 nan 0.000 0.487 160 N N 2.442 120.948 118.700 -0.323 0.000 2.338 160 N HA 0.069 4.813 4.740 0.006 0.000 0.251 160 N C 0.576 175.868 175.510 -0.364 0.000 1.199 160 N CA -0.284 52.523 53.050 -0.404 0.000 0.879 160 N CB -0.075 37.975 38.487 -0.728 0.000 1.159 160 N HN 0.344 nan 8.380 nan 0.000 0.514 161 C N -0.351 118.812 119.300 -0.228 0.000 2.485 161 C HA 0.071 4.535 4.460 0.006 0.000 0.283 161 C C 1.761 176.743 174.990 -0.015 0.000 1.478 161 C CA 0.391 59.351 59.018 -0.097 0.000 1.741 161 C CB -1.050 26.644 27.740 -0.078 0.000 1.675 161 C HN 0.537 nan 8.230 nan 0.000 0.573 162 E N -0.387 119.754 120.200 -0.098 0.000 2.514 162 E HA 0.050 4.403 4.350 0.006 0.000 0.215 162 E C 0.830 177.538 176.600 0.179 0.000 0.946 162 E CA 0.040 56.382 56.400 -0.097 0.000 1.038 162 E CB 0.408 29.808 29.700 -0.500 0.000 1.069 162 E HN 0.417 nan 8.360 nan 0.000 0.503 163 S N 0.960 116.667 115.700 0.011 0.000 2.661 163 S HA 0.245 4.718 4.470 0.006 0.000 0.245 163 S C -0.016 174.528 174.600 -0.094 0.000 1.117 163 S CA -0.335 57.845 58.200 -0.034 0.000 1.091 163 S CB 0.160 63.321 63.200 -0.065 0.000 0.887 163 S HN 0.228 nan 8.310 nan 0.000 0.491 164 M N 2.068 121.595 119.600 -0.121 0.000 2.303 164 M HA 0.333 4.816 4.480 0.006 0.000 0.350 164 M C 1.167 177.422 176.300 -0.075 0.000 1.518 164 M CA 1.484 56.788 55.300 0.007 0.000 1.070 164 M CB -0.164 32.503 32.600 0.113 0.000 1.910 164 M HN 0.598 nan 8.290 nan 0.000 0.458 165 G N 3.019 111.930 108.800 0.186 0.000 2.284 165 G HA2 -0.196 3.768 3.960 0.006 0.000 0.216 165 G HA3 -0.196 3.768 3.960 0.006 0.000 0.216 165 G C 0.182 175.190 174.900 0.179 0.000 1.009 165 G CA -0.046 45.175 45.100 0.201 0.000 0.625 165 G HN 1.164 nan 8.290 nan 0.000 0.501 166 A N 0.921 123.822 122.820 0.136 0.000 2.531 166 A HA 0.594 4.917 4.320 0.006 0.000 0.236 166 A C 0.852 178.577 177.584 0.235 0.000 1.062 166 A CA 1.839 53.970 52.037 0.156 0.000 0.760 166 A CB 0.018 19.074 19.000 0.094 0.000 0.995 166 A HN 1.918 nan 8.150 nan 0.000 0.501 167 T N -0.916 113.788 114.554 0.249 0.000 2.906 167 T HA 0.710 5.064 4.350 0.006 0.000 0.295 167 T C -0.881 174.041 174.700 0.369 0.000 1.075 167 T CA -0.508 61.779 62.100 0.312 0.000 1.005 167 T CB 1.370 70.373 68.868 0.225 0.000 1.136 167 T HN 0.828 nan 8.240 nan 0.000 0.498 168 F N 1.253 121.367 119.950 0.273 0.000 2.578 168 F HA 0.505 5.035 4.527 0.006 0.000 0.311 168 F C -0.363 175.594 175.800 0.261 0.000 1.094 168 F CA -0.809 57.326 58.000 0.224 0.000 0.923 168 F CB 1.615 40.730 39.000 0.192 0.000 1.230 168 F HN 0.742 nan 8.300 nan 0.000 0.450 169 N N 4.013 122.423 118.700 -0.483 0.000 2.702 169 N HA -0.341 4.403 4.740 0.006 0.000 0.261 169 N C -0.164 175.364 175.510 0.029 0.000 0.965 169 N CA 1.377 54.297 53.050 -0.217 0.000 0.795 169 N CB -1.204 37.235 38.487 -0.080 0.000 0.909 169 N HN 0.731 nan 8.380 nan 0.000 0.546 170 N N -1.164 117.558 118.700 0.037 0.000 2.698 170 N HA -0.270 4.474 4.740 0.006 0.000 0.258 170 N C -0.515 175.073 175.510 0.129 0.000 0.978 170 N CA 1.257 54.358 53.050 0.085 0.000 0.777 170 N CB -0.296 38.215 38.487 0.039 0.000 0.907 170 N HN 0.586 nan 8.380 nan 0.000 0.543 171 K N 0.504 121.054 120.400 0.250 0.000 2.422 171 K HA 0.331 4.654 4.320 0.006 0.000 0.251 171 K C -0.640 176.177 176.600 0.362 0.000 0.933 171 K CA -0.678 55.746 56.287 0.227 0.000 0.798 171 K CB 1.499 34.094 32.500 0.159 0.000 1.238 171 K HN 0.123 nan 8.250 nan 0.000 0.428 172 C N 3.294 122.724 119.300 0.218 0.000 2.627 172 C HA 0.286 4.749 4.460 0.006 0.000 0.404 172 C C 0.775 176.024 174.990 0.430 0.000 1.340 172 C CA -0.640 58.566 59.018 0.313 0.000 1.758 172 C CB -0.863 27.047 27.740 0.285 0.000 2.501 172 C HN 0.768 nan 8.230 nan 0.000 0.588 173 A N 3.543 126.646 122.820 0.472 0.000 2.548 173 A HA 0.448 4.772 4.320 0.006 0.000 0.247 173 A C 1.390 179.135 177.584 0.268 0.000 1.067 173 A CA 0.855 53.146 52.037 0.423 0.000 0.757 173 A CB -0.399 18.763 19.000 0.269 0.000 0.996 173 A HN 2.063 nan 8.150 nan 0.000 0.504 174 G N 1.208 110.128 108.800 0.198 0.000 2.253 174 G HA2 -0.201 3.763 3.960 0.006 0.000 0.209 174 G HA3 -0.201 3.763 3.960 0.006 0.000 0.209 174 G C 0.819 175.804 174.900 0.142 0.000 0.997 174 G CA 0.861 46.022 45.100 0.100 0.000 0.640 174 G HN 1.936 nan 8.290 nan 0.000 0.496 175 T N -1.935 112.657 114.554 0.064 0.000 3.092 175 T HA 0.513 4.867 4.350 0.006 0.000 0.258 175 T C 1.595 176.072 174.700 -0.372 0.000 1.031 175 T CA 0.569 62.596 62.100 -0.122 0.000 0.925 175 T CB -0.197 68.591 68.868 -0.133 0.000 1.036 175 T HN 0.141 nan 8.240 nan 0.000 0.544 176 F N 2.348 122.119 119.950 -0.298 0.000 2.387 176 F HA 0.424 4.955 4.527 0.006 0.000 0.294 176 F C 1.951 177.568 175.800 -0.306 0.000 1.093 176 F CA -0.088 57.633 58.000 -0.465 0.000 1.420 176 F CB -0.338 37.946 39.000 -1.193 0.000 1.086 176 F HN 0.334 nan 8.300 nan 0.000 0.531 177 G N -0.280 108.487 108.800 -0.056 0.000 2.547 177 G HA2 0.303 4.267 3.960 0.006 0.000 0.291 177 G HA3 0.303 4.267 3.960 0.006 0.000 0.291 177 G C 0.547 175.429 174.900 -0.030 0.000 1.211 177 G CA -0.457 44.623 45.100 -0.035 0.000 0.950 177 G HN 0.106 nan 8.290 nan 0.000 0.504 178 L N -0.630 120.578 121.223 -0.023 0.000 2.187 178 L HA 0.245 4.588 4.340 0.006 0.000 0.213 178 L C 0.993 177.860 176.870 -0.005 0.000 1.100 178 L CA 1.464 56.294 54.840 -0.017 0.000 0.765 178 L CB -0.539 41.506 42.059 -0.024 0.000 0.904 178 L HN 0.502 nan 8.230 nan 0.000 0.437 179 M N -2.403 117.193 119.600 -0.007 0.000 2.569 179 M HA 0.580 5.063 4.480 0.006 0.000 0.279 179 M C -0.779 175.528 176.300 0.012 0.000 1.253 179 M CA -0.250 55.057 55.300 0.012 0.000 0.867 179 M CB 2.409 35.010 32.600 0.002 0.000 1.727 179 M HN -0.038 nan 8.290 nan 0.000 0.467 180 G N 0.712 109.545 108.800 0.056 0.000 2.701 180 G HA2 0.636 4.599 3.960 0.006 0.000 0.300 180 G HA3 0.636 4.599 3.960 0.006 0.000 0.300 180 G C -1.190 173.753 174.900 0.072 0.000 1.410 180 G CA -0.513 44.605 45.100 0.030 0.000 1.014 180 G HN 0.682 nan 8.290 nan 0.000 0.509 181 T N -0.983 113.499 114.554 -0.121 0.000 2.895 181 T HA 0.829 5.182 4.350 0.006 0.000 0.283 181 T C -0.821 173.688 174.700 -0.318 0.000 1.014 181 T CA -0.672 61.394 62.100 -0.057 0.000 1.037 181 T CB 1.483 70.318 68.868 -0.055 0.000 1.006 181 T HN 0.251 nan 8.240 nan 0.000 0.468 182 F N 0.147 120.091 119.950 -0.011 0.000 2.613 182 F HA 0.742 5.272 4.527 0.006 0.000 0.314 182 F C 0.248 176.084 175.800 0.060 0.000 1.075 182 F CA -1.178 56.847 58.000 0.042 0.000 0.945 182 F CB 2.286 41.362 39.000 0.127 0.000 1.310 182 F HN 0.759 nan 8.300 nan 0.000 0.467 183 S N -0.019 115.853 115.700 0.287 0.000 2.521 183 S HA 0.626 5.099 4.470 0.006 0.000 0.295 183 S C -0.477 174.298 174.600 0.292 0.000 1.098 183 S CA -0.302 58.035 58.200 0.228 0.000 0.999 183 S CB 1.240 64.528 63.200 0.146 0.000 1.034 183 S HN 0.749 nan 8.310 nan 0.000 0.483 184 S N 3.994 119.858 115.700 0.274 0.000 2.592 184 S HA 0.355 4.829 4.470 0.006 0.000 0.243 184 S C -0.407 174.335 174.600 0.238 0.000 1.160 184 S CA -0.631 57.727 58.200 0.264 0.000 1.145 184 S CB -0.572 62.783 63.200 0.259 0.000 0.909 184 S HN 0.644 nan 8.310 nan 0.000 0.487 185 F N 1.925 121.928 119.950 0.088 0.000 2.370 185 F HA 0.465 4.995 4.527 0.006 0.000 0.324 185 F C 1.510 177.341 175.800 0.053 0.000 1.116 185 F CA -1.133 56.904 58.000 0.061 0.000 1.123 185 F CB 0.374 39.382 39.000 0.014 0.000 1.238 185 F HN 0.199 nan 8.300 nan 0.000 0.536 186 Y N 3.409 122.958 120.300 -1.253 0.000 1.891 186 Y HA -0.426 4.127 4.550 0.006 0.000 0.206 186 Y C 1.296 176.830 175.900 -0.609 0.000 1.161 186 Y CA 2.546 60.049 58.100 -0.995 0.000 0.966 186 Y CB -1.026 36.725 38.460 -1.182 0.000 0.784 186 Y HN 0.758 nan 8.280 nan 0.000 0.549 190 I N -0.752 119.989 120.570 0.285 0.000 2.730 190 I HA 0.896 5.069 4.170 0.006 0.000 0.298 190 I C -1.100 175.150 176.117 0.221 0.000 1.089 190 I CA -1.316 60.172 61.300 0.314 0.000 1.041 190 I CB 2.797 41.027 38.000 0.383 0.000 1.235 190 I HN 0.113 nan 8.210 nan 0.000 0.423 191 A N 3.024 125.995 122.820 0.252 0.000 2.311 191 A HA 0.654 4.977 4.320 0.006 0.000 0.306 191 A C 0.280 178.125 177.584 0.435 0.000 1.189 191 A CA -0.275 51.894 52.037 0.220 0.000 0.791 191 A CB 0.780 19.753 19.000 -0.045 0.000 1.172 191 A HN 0.876 nan 8.150 nan 0.000 0.481 192 T N -0.079 114.638 114.554 0.271 0.000 3.174 192 T HA 0.442 4.795 4.350 0.006 0.000 0.269 192 T C 0.951 175.792 174.700 0.235 0.000 1.017 192 T CA 0.632 62.873 62.100 0.236 0.000 0.899 192 T CB -0.713 68.188 68.868 0.055 0.000 1.077 192 T HN 0.831 nan 8.240 nan 0.000 0.552 193 M N -0.940 118.788 119.600 0.214 0.000 5.945 193 M HA -0.182 4.302 4.480 0.006 0.000 0.170 193 M C -0.541 175.860 176.300 0.168 0.000 0.561 193 M CA 1.635 57.007 55.300 0.120 0.000 1.094 193 M CB -0.912 31.770 32.600 0.136 0.000 1.529 193 M HN 0.349 nan 8.290 nan 0.000 0.270 194 E N -0.022 120.292 120.200 0.191 0.000 2.433 194 E HA 0.720 5.074 4.350 0.006 0.000 0.273 194 E C -0.374 176.325 176.600 0.165 0.000 0.950 194 E CA 0.128 56.681 56.400 0.256 0.000 0.796 194 E CB 2.535 32.350 29.700 0.190 0.000 1.330 194 E HN 0.627 nan 8.360 nan 0.000 0.455 195 G N -0.870 108.021 108.800 0.153 0.000 2.337 195 G HA2 0.435 4.398 3.960 0.006 0.000 0.310 195 G HA3 0.435 4.398 3.960 0.006 0.000 0.310 195 G C -1.009 173.968 174.900 0.128 0.000 1.534 195 G CA -0.279 44.884 45.100 0.104 0.000 0.982 195 G HN 0.723 nan 8.290 nan 0.000 0.672 196 G N -1.649 107.212 108.800 0.102 0.000 2.559 196 G HA2 0.754 4.717 3.960 0.006 0.000 0.291 196 G HA3 0.754 4.717 3.960 0.006 0.000 0.291 196 G C -1.112 173.819 174.900 0.053 0.000 1.424 196 G CA 0.307 45.477 45.100 0.115 0.000 0.786 196 G HN 1.651 nan 8.290 nan 0.000 0.485 197 C N -0.711 118.604 119.300 0.025 0.000 3.086 197 C HA 0.776 5.240 4.460 0.006 0.000 0.311 197 C C -0.581 174.392 174.990 -0.027 0.000 1.260 197 C CA -0.622 58.300 59.018 -0.160 0.000 1.426 197 C CB 1.092 28.378 27.740 -0.757 0.000 1.826 197 C HN 0.721 nan 8.230 nan 0.000 0.474 198 I N 1.942 122.477 120.570 -0.058 0.000 2.545 198 I HA 0.714 4.888 4.170 0.006 0.000 0.292 198 I C -0.253 175.860 176.117 -0.005 0.000 1.040 198 I CA -0.393 60.928 61.300 0.035 0.000 1.068 198 I CB 1.865 39.886 38.000 0.035 0.000 1.251 198 I HN 0.628 nan 8.210 nan 0.000 0.424 199 V N 1.594 121.551 119.914 0.072 0.000 3.001 199 V HA 0.942 5.065 4.120 0.006 0.000 0.314 199 V C -0.626 175.515 176.094 0.078 0.000 1.099 199 V CA -0.189 62.140 62.300 0.049 0.000 0.989 199 V CB 1.985 33.864 31.823 0.094 0.000 1.040 199 V HN 0.836 nan 8.190 nan 0.000 0.434 200 T N 0.234 114.835 114.554 0.077 0.000 2.733 200 T HA 0.421 4.775 4.350 0.006 0.000 0.312 200 T C -1.135 173.674 174.700 0.183 0.000 1.590 200 T CA -0.005 62.153 62.100 0.096 0.000 1.005 200 T CB 2.055 70.973 68.868 0.083 0.000 1.528 200 T HN 0.857 nan 8.240 nan 0.000 0.496 201 D N 0.704 121.204 120.400 0.167 0.000 2.433 201 D HA 0.203 4.846 4.640 0.006 0.000 0.211 201 D C -0.312 176.220 176.300 0.388 0.000 1.114 201 D CA -0.012 54.111 54.000 0.205 0.000 0.837 201 D CB 0.479 41.301 40.800 0.036 0.000 0.984 201 D HN 0.413 nan 8.370 nan 0.000 0.505 202 D N 1.340 121.863 120.400 0.204 0.000 2.347 202 D HA -0.007 4.637 4.640 0.006 0.000 0.235 202 D C 1.135 177.343 176.300 -0.153 0.000 1.149 202 D CA -0.079 53.962 54.000 0.068 0.000 0.850 202 D CB 1.480 42.290 40.800 0.016 0.000 1.061 202 D HN 0.053 nan 8.370 nan 0.000 0.487 203 E N 3.369 123.425 120.200 -0.239 0.000 2.150 203 E HA -0.200 4.154 4.350 0.006 0.000 0.193 203 E C 1.290 177.529 176.600 -0.601 0.000 0.985 203 E CA 0.869 56.903 56.400 -0.611 0.000 0.814 203 E CB 0.189 29.701 29.700 -0.314 0.000 0.752 203 E HN 0.644 nan 8.360 nan 0.000 0.466 204 E N 0.551 120.576 120.200 -0.290 0.000 2.007 204 E HA -0.219 4.135 4.350 0.006 0.000 0.194 204 E C 2.207 178.717 176.600 -0.150 0.000 0.999 204 E CA 1.483 57.772 56.400 -0.185 0.000 0.811 204 E CB -0.187 29.476 29.700 -0.061 0.000 0.762 204 E HN 0.374 nan 8.360 nan 0.000 0.450 205 I N 0.599 121.115 120.570 -0.090 0.000 2.163 205 I HA -0.311 3.863 4.170 0.006 0.000 0.243 205 I C 2.438 178.544 176.117 -0.019 0.000 1.085 205 I CA 1.285 62.571 61.300 -0.024 0.000 1.347 205 I CB -0.374 37.622 38.000 -0.006 0.000 1.044 205 I HN 0.334 nan 8.210 nan 0.000 0.408 206 Y N 1.629 121.744 120.300 -0.309 0.000 2.030 206 Y HA -0.405 4.148 4.550 0.006 0.000 0.272 206 Y C 2.588 178.404 175.900 -0.140 0.000 1.185 206 Y CA 2.188 60.078 58.100 -0.349 0.000 1.120 206 Y CB -1.242 36.704 38.460 -0.857 0.000 0.955 206 Y HN 0.357 nan 8.280 nan 0.000 0.495 207 H N -1.082 117.803 119.070 -0.310 0.000 2.421 207 H HA -0.128 4.431 4.556 0.006 0.000 0.298 207 H C 2.430 177.674 175.328 -0.140 0.000 1.087 207 H CA 0.924 56.777 56.048 -0.326 0.000 1.330 207 H CB -0.187 29.444 29.762 -0.217 0.000 1.388 207 H HN 0.328 nan 8.280 nan 0.000 0.526 208 I N 0.683 121.289 120.570 0.060 0.000 2.118 208 I HA -0.329 3.844 4.170 0.006 0.000 0.241 208 I C 1.768 177.948 176.117 0.105 0.000 1.070 208 I CA 1.413 62.774 61.300 0.102 0.000 1.327 208 I CB -0.138 37.944 38.000 0.138 0.000 1.034 208 I HN 0.171 nan 8.210 nan 0.000 0.405 209 L N -0.580 120.698 121.223 0.092 0.000 2.046 209 L HA -0.191 4.153 4.340 0.006 0.000 0.208 209 L C 2.296 179.211 176.870 0.074 0.000 1.077 209 L CA 1.546 56.446 54.840 0.101 0.000 0.747 209 L CB -1.076 41.051 42.059 0.113 0.000 0.896 209 L HN 0.159 nan 8.230 nan 0.000 0.432 210 L N -0.819 120.419 121.223 0.026 0.000 2.127 210 L HA -0.255 4.089 4.340 0.006 0.000 0.211 210 L C 2.845 179.754 176.870 0.066 0.000 1.089 210 L CA 1.176 56.031 54.840 0.024 0.000 0.757 210 L CB -0.650 41.361 42.059 -0.079 0.000 0.899 210 L HN 0.561 nan 8.230 nan 0.000 0.434 211 C N 1.063 120.399 119.300 0.060 0.000 2.473 211 C HA -0.146 4.317 4.460 0.006 0.000 0.279 211 C C 2.742 177.763 174.990 0.052 0.000 1.250 211 C CA 0.945 60.014 59.018 0.085 0.000 1.713 211 C CB -0.648 27.131 27.740 0.064 0.000 2.066 211 C HN 0.587 nan 8.230 nan 0.000 0.474 212 I N 0.101 120.710 120.570 0.065 0.000 2.830 212 I HA -0.032 4.142 4.170 0.006 0.000 0.263 212 I C 2.530 178.679 176.117 0.053 0.000 1.230 212 I CA 1.524 62.866 61.300 0.070 0.000 1.480 212 I CB -0.887 37.220 38.000 0.177 0.000 1.095 212 I HN 0.401 nan 8.210 nan 0.000 0.455 213 R N 2.455 122.973 120.500 0.030 0.000 2.148 213 R HA 0.083 4.427 4.340 0.006 0.000 0.223 213 R C 0.660 176.882 176.300 -0.131 0.000 1.088 213 R CA 1.091 57.191 56.100 -0.001 0.000 0.985 213 R CB 0.082 30.398 30.300 0.027 0.000 0.880 213 R HN 0.477 nan 8.270 nan 0.000 0.451 214 A N 0.800 123.475 122.820 -0.241 0.000 2.978 214 A HA 0.324 4.647 4.320 0.006 0.000 0.341 214 A C -0.704 176.380 177.584 -0.833 0.000 1.105 214 A CA -0.622 51.067 52.037 -0.580 0.000 0.819 214 A CB -0.062 18.657 19.000 -0.468 0.000 1.080 214 A HN 0.619 nan 8.150 nan 0.000 0.476 215 H N 0.166 118.953 119.070 -0.473 0.000 3.631 215 H HA -0.278 4.281 4.556 0.006 0.000 0.202 215 H C 1.423 176.681 175.328 -0.117 0.000 1.029 215 H CA 1.438 57.279 56.048 -0.345 0.000 1.208 215 H CB -1.479 28.069 29.762 -0.356 0.000 1.124 215 H HN 1.956 nan 8.280 nan 0.000 0.329 216 G N 0.009 108.800 108.800 -0.016 0.000 2.143 216 G HA2 -0.297 3.666 3.960 0.006 0.000 0.249 216 G HA3 -0.297 3.666 3.960 0.006 0.000 0.249 216 G C 0.171 175.265 174.900 0.324 0.000 0.981 216 G CA 0.799 45.962 45.100 0.106 0.000 0.665 216 G HN 0.662 nan 8.290 nan 0.000 0.528 217 W N 0.610 122.063 121.300 0.254 0.000 2.183 217 W HA 0.654 5.317 4.660 0.005 0.000 0.348 217 W C 1.055 177.528 176.519 -0.077 0.000 1.257 217 W CA -0.349 57.003 57.345 0.011 0.000 1.324 217 W CB -0.209 29.195 29.460 -0.092 0.000 1.144 217 W HN 0.506 nan 8.180 nan 0.000 0.622 218 T N -1.102 113.502 114.554 0.084 0.000 3.148 218 T HA 0.077 4.430 4.350 0.006 0.000 0.253 218 T C 1.356 175.939 174.700 -0.194 0.000 1.134 218 T CA 0.132 62.200 62.100 -0.053 0.000 1.051 218 T CB -0.307 68.475 68.868 -0.145 0.000 0.959 218 T HN 0.593 nan 8.240 nan 0.000 0.525 219 R N 1.320 121.518 120.500 -0.503 0.000 2.303 219 R HA -0.003 4.340 4.340 0.006 0.000 0.225 219 R C 0.458 176.580 176.300 -0.297 0.000 1.114 219 R CA 1.312 56.959 56.100 -0.755 0.000 1.007 219 R CB -0.285 28.927 30.300 -1.813 0.000 0.861 219 R HN 0.598 nan 8.270 nan 0.000 0.471 220 N N -0.644 118.025 118.700 -0.052 0.000 2.299 220 N HA 0.172 4.915 4.740 0.006 0.000 0.246 220 N C -0.942 174.522 175.510 -0.076 0.000 1.254 220 N CA -0.195 52.854 53.050 -0.001 0.000 0.879 220 N CB 0.889 39.454 38.487 0.129 0.000 1.214 220 N HN -0.082 nan 8.380 nan 0.000 0.510 221 L N 1.524 122.672 121.223 -0.125 0.000 2.334 221 L HA 0.549 4.893 4.340 0.006 0.000 0.277 221 L C -1.899 174.851 176.870 -0.201 0.000 1.075 221 L CA -1.945 52.772 54.840 -0.206 0.000 0.804 221 L CB 0.710 42.654 42.059 -0.192 0.000 1.174 221 L HN -0.070 nan 8.230 nan 0.000 0.438 222 P HA 0.071 nan 4.420 nan 0.000 0.275 222 P C 0.164 177.375 177.300 -0.147 0.000 1.270 222 P CA -0.489 62.512 63.100 -0.165 0.000 0.791 222 P CB 0.873 32.471 31.700 -0.170 0.000 1.089 223 K N -0.009 120.333 120.400 -0.098 0.000 2.001 223 K HA -0.079 4.245 4.320 0.006 0.000 0.208 223 K C 0.724 177.278 176.600 -0.078 0.000 1.048 223 K CA 1.472 57.710 56.287 -0.081 0.000 0.932 223 K CB -0.430 32.037 32.500 -0.055 0.000 0.715 223 K HN 0.360 nan 8.250 nan 0.000 0.437 224 K N 1.495 121.857 120.400 -0.063 0.000 2.211 224 K HA 0.082 4.405 4.320 0.006 0.000 0.275 224 K C -0.787 175.767 176.600 -0.077 0.000 1.024 224 K CA -0.358 55.903 56.287 -0.044 0.000 0.887 224 K CB 0.655 33.149 32.500 -0.010 0.000 1.084 224 K HN 0.205 nan 8.250 nan 0.000 0.463 225 N N 1.302 119.953 118.700 -0.081 0.000 2.732 225 N HA 0.259 5.002 4.740 0.006 0.000 0.259 225 N C -0.504 175.037 175.510 0.052 0.000 1.402 225 N CA -0.912 52.044 53.050 -0.155 0.000 0.829 225 N CB 1.012 39.274 38.487 -0.375 0.000 1.495 225 N HN 0.169 nan 8.380 nan 0.000 0.511 226 K N -0.102 120.491 120.400 0.321 0.000 2.444 226 K HA 0.159 4.482 4.320 0.006 0.000 0.193 226 K C 0.570 177.249 176.600 0.131 0.000 1.024 226 K CA 0.339 56.779 56.287 0.255 0.000 1.077 226 K CB 0.028 32.657 32.500 0.215 0.000 0.833 226 K HN 0.449 nan 8.250 nan 0.000 0.517 227 V N 0.372 120.341 119.914 0.092 0.000 2.602 227 V HA -0.102 4.021 4.120 0.006 0.000 0.235 227 V C 2.310 178.413 176.094 0.016 0.000 1.087 227 V CA 1.866 64.194 62.300 0.046 0.000 1.117 227 V CB -0.379 31.465 31.823 0.035 0.000 0.820 227 V HN 0.325 nan 8.190 nan 0.000 0.490 228 T N -2.708 111.841 114.554 -0.009 0.000 3.051 228 T HA 0.381 4.735 4.350 0.006 0.000 0.255 228 T C 1.544 176.237 174.700 -0.013 0.000 1.085 228 T CA 1.478 63.568 62.100 -0.017 0.000 1.109 228 T CB 0.719 69.566 68.868 -0.035 0.000 0.921 228 T HN 1.049 nan 8.240 nan 0.000 0.488 229 G N 1.361 110.154 108.800 -0.011 0.000 5.259 229 G HA2 -0.254 3.709 3.960 0.006 0.000 0.288 229 G HA3 -0.254 3.709 3.960 0.006 0.000 0.288 229 G C -0.022 174.865 174.900 -0.021 0.000 1.534 229 G CA -0.060 45.038 45.100 -0.004 0.000 1.031 229 G HN 1.263 nan 8.290 nan 0.000 0.724 230 V N 1.003 120.903 119.914 -0.024 0.000 2.349 230 V HA 0.579 4.703 4.120 0.006 0.000 0.284 230 V C 0.348 176.417 176.094 -0.041 0.000 1.014 230 V CA -1.075 61.207 62.300 -0.031 0.000 0.826 230 V CB 1.287 33.098 31.823 -0.020 0.000 1.009 230 V HN 0.556 nan 8.190 nan 0.000 0.431 231 K N 2.195 122.560 120.400 -0.058 0.000 2.485 231 K HA 0.232 4.556 4.320 0.006 0.000 0.277 231 K C 0.864 177.431 176.600 -0.054 0.000 0.990 231 K CA 0.238 56.484 56.287 -0.068 0.000 0.994 231 K CB 0.725 33.170 32.500 -0.092 0.000 0.906 231 K HN 0.844 nan 8.250 nan 0.000 0.488 232 S N 1.257 116.925 115.700 -0.053 0.000 2.661 232 S HA 0.060 4.534 4.470 0.006 0.000 0.265 232 S C 0.149 174.724 174.600 -0.041 0.000 1.225 232 S CA -0.153 58.025 58.200 -0.037 0.000 0.986 232 S CB 0.747 63.930 63.200 -0.028 0.000 1.008 232 S HN 0.546 nan 8.310 nan 0.000 0.565 233 D N -0.471 119.914 120.400 -0.026 0.000 2.423 233 D HA 0.182 4.825 4.640 0.006 0.000 0.212 233 D C -0.494 175.801 176.300 -0.009 0.000 1.060 233 D CA -0.053 53.932 54.000 -0.025 0.000 0.872 233 D CB 0.016 40.804 40.800 -0.020 0.000 1.012 233 D HN 0.522 nan 8.370 nan 0.000 0.503 234 D N 1.799 122.204 120.400 0.010 0.000 2.357 234 D HA -0.073 4.570 4.640 0.006 0.000 0.265 234 D C 1.400 177.739 176.300 0.065 0.000 1.334 234 D CA 0.114 54.143 54.000 0.049 0.000 0.984 234 D CB 0.619 41.462 40.800 0.072 0.000 1.077 234 D HN 0.253 nan 8.370 nan 0.000 0.514 235 Q N 3.847 123.682 119.800 0.058 0.000 2.045 235 Q HA -0.271 4.072 4.340 0.006 0.000 0.206 235 Q C 1.588 177.671 176.000 0.139 0.000 0.991 235 Q CA 1.303 57.127 55.803 0.035 0.000 0.851 235 Q CB -0.460 28.297 28.738 0.031 0.000 0.911 235 Q HN 0.475 nan 8.270 nan 0.000 0.418 236 F N 1.163 121.152 119.950 0.064 0.000 2.135 236 F HA -0.294 4.236 4.527 0.005 0.000 0.300 236 F C 2.100 178.007 175.800 0.179 0.000 1.074 236 F CA 2.279 60.351 58.000 0.119 0.000 1.262 236 F CB -0.128 38.890 39.000 0.030 0.000 1.013 236 F HN 0.291 nan 8.300 nan 0.000 0.489 237 E N -0.835 119.475 120.200 0.183 0.000 2.162 237 E HA -0.056 4.297 4.350 0.006 0.000 0.193 237 E C 1.892 178.492 176.600 0.000 0.000 0.953 237 E CA 0.720 57.172 56.400 0.087 0.000 0.849 237 E CB -0.088 29.663 29.700 0.084 0.000 0.810 237 E HN 0.261 nan 8.360 nan 0.000 0.470 238 E N -0.573 119.598 120.200 -0.049 0.000 2.427 238 E HA 0.062 4.415 4.350 0.006 0.000 0.196 238 E C 1.393 177.826 176.600 -0.279 0.000 1.028 238 E CA 0.396 56.714 56.400 -0.137 0.000 0.864 238 E CB -0.075 29.551 29.700 -0.124 0.000 0.813 238 E HN 0.026 nan 8.360 nan 0.000 0.514 239 S N -1.123 114.386 115.700 -0.319 0.000 2.562 239 S HA 0.062 4.535 4.470 0.006 0.000 0.221 239 S C -0.042 173.773 174.600 -1.308 0.000 0.975 239 S CA 0.188 57.952 58.200 -0.727 0.000 0.918 239 S CB -0.020 62.820 63.200 -0.599 0.000 0.772 239 S HN 0.280 nan 8.310 nan 0.000 0.531 240 F N 1.112 120.844 119.950 -0.364 0.000 2.810 240 F HA 0.474 5.004 4.527 0.005 0.000 0.353 240 F C 0.084 175.614 175.800 -0.449 0.000 1.227 240 F CA -0.639 57.111 58.000 -0.417 0.000 1.210 240 F CB 0.517 39.340 39.000 -0.294 0.000 1.039 240 F HN -0.223 nan 8.300 nan 0.000 0.509 241 K N 0.841 120.977 120.400 -0.440 0.000 2.235 241 K HA 0.548 4.871 4.320 0.006 0.000 0.266 241 K C -1.397 174.970 176.600 -0.389 0.000 0.980 241 K CA -0.587 55.529 56.287 -0.286 0.000 0.849 241 K CB 1.241 33.647 32.500 -0.157 0.000 1.098 241 K HN -0.077 nan 8.250 nan 0.000 0.445 242 F N 3.115 123.092 119.950 0.045 0.000 2.434 242 F HA 0.131 4.661 4.527 0.005 0.000 0.355 242 F C 0.877 176.674 175.800 -0.006 0.000 1.115 242 F CA -0.843 57.183 58.000 0.043 0.000 1.010 242 F CB 1.471 40.498 39.000 0.044 0.000 1.234 242 F HN 0.296 nan 8.300 nan 0.000 0.439 243 V N 1.276 121.282 119.914 0.153 0.000 3.643 243 V HA 0.481 4.605 4.120 0.006 0.000 0.280 243 V C -0.011 176.047 176.094 -0.059 0.000 1.351 243 V CA 0.260 62.580 62.300 0.034 0.000 1.073 243 V CB 0.008 31.836 31.823 0.009 0.000 0.863 243 V HN 0.495 nan 8.190 nan 0.000 0.436 244 L N 0.757 121.929 121.223 -0.085 0.000 2.466 244 L HA 0.540 4.883 4.340 0.006 0.000 0.258 244 L C -2.782 173.926 176.870 -0.270 0.000 0.973 244 L CA -1.639 53.021 54.840 -0.299 0.000 0.826 244 L CB 3.123 44.955 42.059 -0.378 0.000 1.372 244 L HN -0.081 nan 8.230 nan 0.000 0.409 245 P HA 0.142 nan 4.420 nan 0.000 0.249 245 P C 0.007 177.140 177.300 -0.278 0.000 1.737 245 P CA 0.037 62.973 63.100 -0.273 0.000 1.128 245 P CB 0.287 31.869 31.700 -0.196 0.000 1.942 246 G N 1.098 109.733 108.800 -0.274 0.000 2.695 246 G HA2 0.584 4.547 3.960 0.006 0.000 0.213 246 G HA3 0.584 4.547 3.960 0.006 0.000 0.213 246 G C -1.077 173.506 174.900 -0.527 0.000 1.406 246 G CA -0.368 44.560 45.100 -0.288 0.000 1.049 246 G HN 0.265 nan 8.290 nan 0.000 0.573 247 Y N -2.236 118.002 120.300 -0.102 0.000 2.974 247 Y HA 0.462 5.015 4.550 0.006 0.000 0.310 247 Y C -0.287 175.406 175.900 -0.345 0.000 1.526 247 Y CA -0.988 57.014 58.100 -0.163 0.000 1.087 247 Y CB 1.604 40.010 38.460 -0.090 0.000 1.404 247 Y HN 0.438 nan 8.280 nan 0.000 0.491 248 N N 0.688 119.289 118.700 -0.166 0.000 2.841 248 N HA 0.245 4.988 4.740 0.006 0.000 0.257 248 N C -1.347 174.066 175.510 -0.163 0.000 1.396 248 N CA -0.432 52.379 53.050 -0.400 0.000 0.823 248 N CB 0.645 38.791 38.487 -0.569 0.000 1.162 248 N HN 0.494 nan 8.380 nan 0.000 0.503 249 V N 0.425 120.279 119.914 -0.100 0.000 2.838 249 V HA 0.509 4.632 4.120 0.006 0.000 0.356 249 V C 0.631 176.701 176.094 -0.041 0.000 1.302 249 V CA -0.773 61.487 62.300 -0.067 0.000 1.495 249 V CB -1.006 30.774 31.823 -0.071 0.000 1.505 249 V HN 0.270 nan 8.190 nan 0.000 0.574 250 R N 2.898 123.370 120.500 -0.047 0.000 2.438 250 R HA 0.417 4.760 4.340 0.006 0.000 0.287 250 R C -2.349 173.967 176.300 0.028 0.000 1.077 250 R CA -1.460 54.639 56.100 -0.002 0.000 1.034 250 R CB 1.168 31.471 30.300 0.005 0.000 0.993 250 R HN 0.398 nan 8.270 nan 0.000 0.459 251 P HA 0.126 nan 4.420 nan 0.000 0.282 251 P C -0.418 176.925 177.300 0.071 0.000 1.249 251 P CA -0.276 62.855 63.100 0.051 0.000 0.806 251 P CB 0.892 32.623 31.700 0.052 0.000 0.984 252 L N 2.066 123.328 121.223 0.067 0.000 2.418 252 L HA 0.073 4.417 4.340 0.006 0.000 0.265 252 L C 2.009 178.936 176.870 0.095 0.000 1.143 252 L CA -0.206 54.689 54.840 0.091 0.000 0.809 252 L CB 0.721 42.828 42.059 0.079 0.000 1.124 252 L HN 0.379 nan 8.230 nan 0.000 0.456 253 E N 1.712 121.996 120.200 0.141 0.000 2.058 253 E HA -0.242 4.111 4.350 0.006 0.000 0.194 253 E C 1.946 178.611 176.600 0.109 0.000 0.997 253 E CA 1.870 58.371 56.400 0.169 0.000 0.801 253 E CB 0.003 29.841 29.700 0.229 0.000 0.746 253 E HN 0.535 nan 8.360 nan 0.000 0.450 254 M N -0.197 119.453 119.600 0.084 0.000 2.103 254 M HA -0.262 4.222 4.480 0.006 0.000 0.255 254 M C 2.215 178.468 176.300 -0.078 0.000 1.074 254 M CA 2.057 57.353 55.300 -0.007 0.000 1.090 254 M CB -0.356 32.248 32.600 0.008 0.000 1.325 254 M HN 0.044 nan 8.290 nan 0.000 0.403 255 S N -0.055 115.619 115.700 -0.044 0.000 2.419 255 S HA -0.080 4.393 4.470 0.006 0.000 0.233 255 S C 1.871 176.328 174.600 -0.238 0.000 1.016 255 S CA 1.221 59.362 58.200 -0.097 0.000 0.974 255 S CB -0.691 62.481 63.200 -0.047 0.000 0.786 255 S HN 0.721 nan 8.310 nan 0.000 0.492 256 G N 1.077 109.777 108.800 -0.167 0.000 2.421 256 G HA2 0.083 4.046 3.960 0.006 0.000 0.217 256 G HA3 0.083 4.046 3.960 0.006 0.000 0.217 256 G C 1.425 176.231 174.900 -0.156 0.000 1.143 256 G CA 0.654 45.650 45.100 -0.173 0.000 0.784 256 G HN 0.578 nan 8.290 nan 0.000 0.541 257 A N 0.192 122.859 122.820 -0.255 0.000 2.016 257 A HA 0.296 4.619 4.320 0.006 0.000 0.217 257 A C 2.237 179.610 177.584 -0.352 0.000 1.162 257 A CA 0.596 52.348 52.037 -0.475 0.000 0.662 257 A CB -0.139 18.404 19.000 -0.762 0.000 0.812 257 A HN 0.340 nan 8.150 nan 0.000 0.450 258 I N -0.636 119.744 120.570 -0.317 0.000 2.584 258 I HA -0.033 4.141 4.170 0.006 0.000 0.255 258 I C 2.561 178.559 176.117 -0.198 0.000 1.145 258 I CA 0.924 62.008 61.300 -0.359 0.000 1.462 258 I CB -0.212 37.551 38.000 -0.395 0.000 1.102 258 I HN 0.336 nan 8.210 nan 0.000 0.433 259 G N 0.961 109.652 108.800 -0.181 0.000 2.408 259 G HA2 -0.171 3.792 3.960 0.006 0.000 0.217 259 G HA3 -0.171 3.792 3.960 0.006 0.000 0.217 259 G C 1.699 176.846 174.900 0.411 0.000 1.150 259 G CA 0.502 45.600 45.100 -0.004 0.000 0.776 259 G HN 0.268 nan 8.290 nan 0.000 0.542 260 I N 0.751 121.499 120.570 0.296 0.000 2.208 260 I HA -0.145 4.029 4.170 0.006 0.000 0.245 260 I C 2.704 178.861 176.117 0.067 0.000 1.097 260 I CA 1.137 62.579 61.300 0.236 0.000 1.363 260 I CB 0.023 38.106 38.000 0.138 0.000 1.051 260 I HN 0.108 nan 8.210 nan 0.000 0.413 261 E N 0.227 120.412 120.200 -0.025 0.000 2.047 261 E HA -0.205 4.149 4.350 0.006 0.000 0.191 261 E C 2.166 178.727 176.600 -0.065 0.000 0.987 261 E CA 0.872 57.227 56.400 -0.076 0.000 0.799 261 E CB -0.455 29.159 29.700 -0.143 0.000 0.752 261 E HN 0.486 nan 8.360 nan 0.000 0.449 262 Q N 0.692 120.484 119.800 -0.013 0.000 2.077 262 Q HA -0.104 4.240 4.340 0.006 0.000 0.206 262 Q C 2.410 178.403 176.000 -0.011 0.000 0.989 262 Q CA 0.884 56.712 55.803 0.043 0.000 0.853 262 Q CB -0.485 28.361 28.738 0.180 0.000 0.907 262 Q HN 0.344 nan 8.270 nan 0.000 0.418 263 L N 0.320 121.573 121.223 0.050 0.000 2.353 263 L HA -0.170 4.173 4.340 0.006 0.000 0.220 263 L C 2.277 179.066 176.870 -0.135 0.000 1.133 263 L CA 0.974 55.795 54.840 -0.032 0.000 0.798 263 L CB -0.255 41.777 42.059 -0.044 0.000 0.922 263 L HN 0.239 nan 8.230 nan 0.000 0.445 264 K N 0.554 120.870 120.400 -0.140 0.000 2.044 264 K HA -0.106 4.218 4.320 0.006 0.000 0.204 264 K C 1.990 178.438 176.600 -0.255 0.000 1.049 264 K CA 0.981 57.167 56.287 -0.168 0.000 0.945 264 K CB 0.149 32.574 32.500 -0.126 0.000 0.724 264 K HN 0.327 nan 8.250 nan 0.000 0.440 265 K N 0.743 120.896 120.400 -0.412 0.000 2.439 265 K HA -0.059 4.264 4.320 0.006 0.000 0.197 265 K C 1.817 177.910 176.600 -0.845 0.000 1.041 265 K CA 0.354 56.230 56.287 -0.685 0.000 0.970 265 K CB -0.084 31.864 32.500 -0.919 0.000 0.773 265 K HN -0.051 nan 8.250 nan 0.000 0.479 266 L N 2.543 123.424 121.223 -0.570 0.000 1.997 266 L HA -0.208 4.136 4.340 0.006 0.000 0.227 266 L C -0.883 175.975 176.870 -0.020 0.000 1.087 266 L CA 2.141 56.875 54.840 -0.176 0.000 0.797 266 L CB -1.243 40.794 42.059 -0.037 0.000 0.902 266 L HN 0.065 nan 8.230 nan 0.000 0.441 267 P HA -0.254 nan 4.420 nan 0.000 0.217 267 P C 1.488 178.813 177.300 0.042 0.000 1.162 267 P CA 2.445 65.536 63.100 -0.015 0.000 0.901 267 P CB -0.251 31.412 31.700 -0.062 0.000 0.793 268 R N -1.987 118.518 120.500 0.009 0.000 2.148 268 R HA -0.074 4.269 4.340 0.006 0.000 0.223 268 R C 1.974 178.420 176.300 0.242 0.000 1.088 268 R CA 1.187 57.339 56.100 0.088 0.000 0.985 268 R CB -1.115 29.216 30.300 0.052 0.000 0.880 268 R HN 0.026 nan 8.270 nan 0.000 0.451 269 F N 1.733 121.714 119.950 0.051 0.000 2.075 269 F HA -0.064 4.466 4.527 0.006 0.000 0.297 269 F C 2.212 178.071 175.800 0.100 0.000 1.113 269 F CA 0.595 58.637 58.000 0.069 0.000 1.218 269 F CB -0.669 38.386 39.000 0.092 0.000 0.984 269 F HN -0.044 nan 8.300 nan 0.000 0.472 270 I N -1.360 119.416 120.570 0.344 0.000 2.394 270 I HA -0.270 3.904 4.170 0.006 0.000 0.251 270 I C 2.542 178.782 176.117 0.205 0.000 1.136 270 I CA 0.931 62.391 61.300 0.265 0.000 1.425 270 I CB -0.550 37.583 38.000 0.221 0.000 1.079 270 I HN 0.016 nan 8.210 nan 0.000 0.425 271 S N 0.389 116.191 115.700 0.170 0.000 2.351 271 S HA -0.157 4.317 4.470 0.006 0.000 0.220 271 S C 2.137 176.813 174.600 0.127 0.000 1.035 271 S CA 1.574 59.854 58.200 0.133 0.000 1.031 271 S CB -0.205 63.057 63.200 0.103 0.000 0.928 271 S HN 0.230 nan 8.310 nan 0.000 0.433 272 V N 2.034 122.021 119.914 0.122 0.000 2.324 272 V HA -0.230 3.893 4.120 0.006 0.000 0.250 272 V C 2.401 178.534 176.094 0.066 0.000 1.060 272 V CA 1.865 64.209 62.300 0.074 0.000 1.042 272 V CB -0.773 31.071 31.823 0.035 0.000 0.650 272 V HN 0.385 nan 8.190 nan 0.000 0.450 273 R N -0.375 120.180 120.500 0.091 0.000 2.096 273 R HA -0.129 4.214 4.340 0.006 0.000 0.235 273 R C 2.576 178.942 176.300 0.109 0.000 1.127 273 R CA 1.533 57.690 56.100 0.095 0.000 0.968 273 R CB -0.317 30.070 30.300 0.146 0.000 0.861 273 R HN 0.444 nan 8.270 nan 0.000 0.440 274 R N 0.491 121.067 120.500 0.126 0.000 2.115 274 R HA -0.017 4.326 4.340 0.006 0.000 0.226 274 R C 2.060 178.368 176.300 0.014 0.000 1.100 274 R CA 1.068 57.197 56.100 0.049 0.000 0.980 274 R CB 0.119 30.506 30.300 0.146 0.000 0.875 274 R HN 0.100 nan 8.270 nan 0.000 0.445 275 K N 0.009 120.470 120.400 0.101 0.000 2.097 275 K HA -0.067 4.256 4.320 0.006 0.000 0.205 275 K C 1.647 178.409 176.600 0.269 0.000 1.050 275 K CA 1.059 57.447 56.287 0.169 0.000 0.938 275 K CB -0.033 32.595 32.500 0.213 0.000 0.718 275 K HN 0.098 nan 8.250 nan 0.000 0.442 276 N N 0.957 119.798 118.700 0.235 0.000 2.188 276 N HA -0.112 4.631 4.740 0.006 0.000 0.184 276 N C 1.630 177.316 175.510 0.293 0.000 1.018 276 N CA 1.266 54.513 53.050 0.328 0.000 0.858 276 N CB -0.225 38.376 38.487 0.189 0.000 0.989 276 N HN 0.169 nan 8.380 nan 0.000 0.426 277 A N 1.419 124.265 122.820 0.045 0.000 1.898 277 A HA -0.176 4.147 4.320 0.006 0.000 0.216 277 A C 2.099 179.526 177.584 -0.261 0.000 1.181 277 A CA 1.732 53.565 52.037 -0.340 0.000 0.620 277 A CB -0.623 17.555 19.000 -1.370 0.000 0.819 277 A HN 0.586 nan 8.150 nan 0.000 0.442 278 E N -1.727 118.387 120.200 -0.144 0.000 2.110 278 E HA -0.285 4.069 4.350 0.006 0.000 0.193 278 E C 1.901 178.528 176.600 0.045 0.000 0.988 278 E CA 1.606 57.978 56.400 -0.047 0.000 0.804 278 E CB -0.567 29.133 29.700 0.000 0.000 0.745 278 E HN 0.646 nan 8.360 nan 0.000 0.458 279 Y N 0.449 120.751 120.300 0.003 0.000 2.181 279 Y HA -0.197 4.357 4.550 0.006 0.000 0.288 279 Y C 2.037 177.971 175.900 0.058 0.000 1.146 279 Y CA 1.908 60.011 58.100 0.006 0.000 1.164 279 Y CB -0.498 37.991 38.460 0.048 0.000 0.982 279 Y HN 0.211 nan 8.280 nan 0.000 0.515 280 F N 0.052 119.976 119.950 -0.043 0.000 2.171 280 F HA -0.222 4.309 4.527 0.006 0.000 0.300 280 F C 1.730 177.461 175.800 -0.117 0.000 1.090 280 F CA 1.689 59.577 58.000 -0.188 0.000 1.293 280 F CB -0.522 38.041 39.000 -0.728 0.000 1.013 280 F HN 0.025 nan 8.300 nan 0.000 0.486 281 L N -0.005 121.237 121.223 0.031 0.000 2.141 281 L HA -0.166 4.177 4.340 0.006 0.000 0.209 281 L C 2.053 178.868 176.870 -0.092 0.000 1.094 281 L CA 1.577 56.412 54.840 -0.007 0.000 0.763 281 L CB -0.805 41.281 42.059 0.044 0.000 0.908 281 L HN 0.131 nan 8.230 nan 0.000 0.437 282 D N 0.178 120.492 120.400 -0.144 0.000 2.144 282 D HA -0.165 4.479 4.640 0.006 0.000 0.199 282 D C 1.855 177.984 176.300 -0.285 0.000 0.984 282 D CA 1.036 54.914 54.000 -0.203 0.000 0.834 282 D CB 0.253 40.904 40.800 -0.248 0.000 0.955 282 D HN 0.080 nan 8.370 nan 0.000 0.465 283 K N -0.753 119.428 120.400 -0.365 0.000 2.404 283 K HA 0.049 4.372 4.320 0.006 0.000 0.194 283 K C 0.498 176.681 176.600 -0.695 0.000 1.023 283 K CA 0.174 56.168 56.287 -0.489 0.000 1.094 283 K CB 0.199 32.381 32.500 -0.530 0.000 0.841 283 K HN 0.295 nan 8.250 nan 0.000 0.523 284 F N 1.132 120.837 119.950 -0.408 0.000 2.767 284 F HA 0.106 4.637 4.527 0.006 0.000 0.323 284 F C 1.847 177.551 175.800 -0.160 0.000 1.091 284 F CA -0.515 57.282 58.000 -0.338 0.000 1.192 284 F CB 0.412 39.046 39.000 -0.611 0.000 1.056 284 F HN -0.093 nan 8.300 nan 0.000 0.571 285 K N 0.202 120.583 120.400 -0.032 0.000 2.107 285 K HA -0.217 4.107 4.320 0.006 0.000 0.211 285 K C 0.010 176.620 176.600 0.017 0.000 1.049 285 K CA 2.446 58.735 56.287 0.003 0.000 0.927 285 K CB -0.269 32.213 32.500 -0.030 0.000 0.714 285 K HN 0.035 nan 8.250 nan 0.000 0.452 286 D N 0.058 120.447 120.400 -0.018 0.000 2.945 286 D HA 0.049 4.692 4.640 0.006 0.000 0.366 286 D C -0.938 175.342 176.300 -0.034 0.000 1.352 286 D CA -0.289 53.701 54.000 -0.015 0.000 0.810 286 D CB -0.084 40.690 40.800 -0.043 0.000 1.170 286 D HN 0.343 nan 8.370 nan 0.000 0.461 287 H N 2.340 121.357 119.070 -0.088 0.000 2.928 287 H HA 0.003 4.562 4.556 0.006 0.000 0.338 287 H C -1.143 174.128 175.328 -0.096 0.000 1.047 287 H CA -0.612 55.349 56.048 -0.144 0.000 1.435 287 H CB 1.553 31.225 29.762 -0.150 0.000 1.428 287 H HN -0.022 nan 8.280 nan 0.000 0.590 288 P HA -0.241 nan 4.420 nan 0.000 0.214 288 P C 0.549 177.865 177.300 0.028 0.000 1.172 288 P CA 2.090 65.048 63.100 -0.237 0.000 0.925 288 P CB -0.189 31.399 31.700 -0.186 0.000 0.793 289 Y N -3.069 117.220 120.300 -0.018 0.000 2.641 289 Y HA 0.623 5.176 4.550 0.006 0.000 0.248 289 Y C 0.309 176.394 175.900 0.309 0.000 1.170 289 Y CA -1.123 57.076 58.100 0.165 0.000 1.201 289 Y CB -0.631 37.890 38.460 0.101 0.000 1.232 289 Y HN -0.219 nan 8.280 nan 0.000 0.537 290 L N 1.560 122.948 121.223 0.274 0.000 2.365 290 L HA 0.511 4.855 4.340 0.006 0.000 0.273 290 L C -0.810 176.171 176.870 0.185 0.000 1.000 290 L CA -0.746 54.128 54.840 0.056 0.000 0.819 290 L CB 2.051 43.780 42.059 -0.551 0.000 1.284 290 L HN 0.077 nan 8.230 nan 0.000 0.418 291 D N 1.490 122.032 120.400 0.236 0.000 2.248 291 D HA 0.506 5.150 4.640 0.006 0.000 0.246 291 D C -0.833 175.641 176.300 0.291 0.000 1.027 291 D CA -0.126 54.016 54.000 0.236 0.000 0.853 291 D CB 3.042 43.951 40.800 0.183 0.000 1.243 291 D HN 0.252 nan 8.370 nan 0.000 0.462 292 V N 0.281 120.343 119.914 0.246 0.000 2.850 292 V HA 0.463 4.586 4.120 0.006 0.000 0.315 292 V C -0.025 176.192 176.094 0.205 0.000 1.064 292 V CA -0.933 61.511 62.300 0.240 0.000 0.979 292 V CB 1.779 33.781 31.823 0.299 0.000 1.039 292 V HN 0.514 nan 8.190 nan 0.000 0.452 293 Q N 1.906 121.827 119.800 0.202 0.000 2.289 293 Q HA 0.137 4.481 4.340 0.006 0.000 0.273 293 Q C -0.019 176.081 176.000 0.166 0.000 1.029 293 Q CA 0.080 55.968 55.803 0.141 0.000 0.896 293 Q CB 0.624 29.400 28.738 0.063 0.000 1.182 293 Q HN 0.891 nan 8.270 nan 0.000 0.385 294 Q N 3.965 123.829 119.800 0.106 0.000 2.307 294 Q HA 0.040 4.384 4.340 0.006 0.000 0.259 294 Q C -0.781 175.260 176.000 0.068 0.000 0.998 294 Q CA -0.136 55.733 55.803 0.111 0.000 0.923 294 Q CB 0.832 29.617 28.738 0.079 0.000 1.196 294 Q HN 0.713 nan 8.270 nan 0.000 0.416 295 E N 3.175 123.451 120.200 0.127 0.000 2.354 295 E HA 0.155 4.509 4.350 0.006 0.000 0.269 295 E C -1.140 175.509 176.600 0.081 0.000 1.036 295 E CA -0.080 56.373 56.400 0.089 0.000 0.876 295 E CB 0.895 30.765 29.700 0.283 0.000 1.009 295 E HN 0.499 nan 8.360 nan 0.000 0.416 296 T N 3.137 117.716 114.554 0.042 0.000 2.841 296 T HA 0.575 4.928 4.350 0.006 0.000 0.283 296 T C 0.263 175.061 174.700 0.164 0.000 1.000 296 T CA -0.155 62.001 62.100 0.094 0.000 0.977 296 T CB 1.463 70.336 68.868 0.008 0.000 0.979 296 T HN 0.931 nan 8.240 nan 0.000 0.446 297 G N 2.906 111.851 108.800 0.243 0.000 2.574 297 G HA2 -0.251 3.713 3.960 0.006 0.000 0.286 297 G HA3 -0.251 3.713 3.960 0.006 0.000 0.286 297 G C -0.335 174.672 174.900 0.178 0.000 1.212 297 G CA 0.129 45.368 45.100 0.232 0.000 0.979 297 G HN 0.769 nan 8.290 nan 0.000 0.557 298 E N 0.495 120.809 120.200 0.190 0.000 3.588 298 E HA 0.487 4.841 4.350 0.006 0.000 0.213 298 E C 0.377 177.108 176.600 0.218 0.000 1.168 298 E CA 0.363 56.894 56.400 0.217 0.000 1.254 298 E CB 0.874 30.690 29.700 0.193 0.000 1.302 298 E HN 0.714 nan 8.360 nan 0.000 0.429 299 S N 0.724 116.498 115.700 0.124 0.000 2.536 299 S HA -0.128 4.346 4.470 0.006 0.000 0.294 299 S C 1.239 175.874 174.600 0.058 0.000 1.289 299 S CA 0.728 58.857 58.200 -0.118 0.000 1.035 299 S CB 0.539 63.329 63.200 -0.682 0.000 0.783 299 S HN 0.465 nan 8.310 nan 0.000 0.497 300 S N 3.138 118.858 115.700 0.033 0.000 2.597 300 S HA 0.114 4.588 4.470 0.006 0.000 0.224 300 S C -0.139 174.709 174.600 0.414 0.000 0.955 300 S CA -0.043 58.310 58.200 0.256 0.000 0.933 300 S CB -0.918 62.336 63.200 0.091 0.000 0.788 300 S HN 0.918 nan 8.310 nan 0.000 0.488 301 W N 0.565 121.978 121.300 0.189 0.000 6.880 301 W HA -0.271 4.393 4.660 0.006 0.000 0.423 301 W C 0.525 177.047 176.519 0.005 0.000 1.695 301 W CA -0.058 57.336 57.345 0.082 0.000 1.126 301 W CB -2.683 26.802 29.460 0.042 0.000 2.925 301 W HN 0.473 nan 8.180 nan 0.000 1.530 302 F N 0.835 120.829 119.950 0.074 0.000 2.161 302 F HA 0.079 4.610 4.527 0.006 0.000 0.300 302 F C 1.746 177.506 175.800 -0.067 0.000 1.089 302 F CA 2.521 60.525 58.000 0.006 0.000 1.282 302 F CB 0.063 39.109 39.000 0.077 0.000 1.010 302 F HN 0.108 nan 8.300 nan 0.000 0.485 303 G N -2.054 106.824 108.800 0.131 0.000 2.430 303 G HA2 0.385 4.348 3.960 0.006 0.000 0.300 303 G HA3 0.385 4.348 3.960 0.006 0.000 0.300 303 G C -1.990 172.594 174.900 -0.527 0.000 1.330 303 G CA -0.897 44.000 45.100 -0.338 0.000 0.813 303 G HN -0.108 nan 8.290 nan 0.000 0.487 304 F N 1.984 121.456 119.950 -0.796 0.000 2.361 304 F HA 0.643 5.173 4.527 0.006 0.000 0.364 304 F C 0.950 176.273 175.800 -0.795 0.000 1.117 304 F CA -1.281 56.214 58.000 -0.842 0.000 1.071 304 F CB 1.714 39.958 39.000 -1.261 0.000 1.188 304 F HN 0.500 nan 8.300 nan 0.000 0.464 305 S N 2.360 117.925 115.700 -0.224 0.000 2.690 305 S HA 0.879 5.352 4.470 0.006 0.000 0.291 305 S C -1.057 173.292 174.600 -0.417 0.000 1.138 305 S CA -0.519 57.622 58.200 -0.098 0.000 1.013 305 S CB 1.621 64.901 63.200 0.132 0.000 1.053 305 S HN 0.268 nan 8.310 nan 0.000 0.539 306 F N -0.518 119.520 119.950 0.147 0.000 2.613 306 F HA 0.653 5.183 4.527 0.006 0.000 0.310 306 F C -0.488 175.385 175.800 0.123 0.000 1.085 306 F CA -0.990 57.070 58.000 0.099 0.000 0.945 306 F CB 1.842 40.853 39.000 0.018 0.000 1.298 306 F HN 0.513 nan 8.300 nan 0.000 0.455 307 I N 2.926 123.716 120.570 0.366 0.000 2.534 307 I HA 0.381 4.554 4.170 0.006 0.000 0.288 307 I C -0.634 175.670 176.117 0.311 0.000 1.077 307 I CA -0.546 60.943 61.300 0.315 0.000 1.051 307 I CB 1.945 40.132 38.000 0.311 0.000 1.234 307 I HN 0.417 nan 8.210 nan 0.000 0.425 308 I N 5.427 126.175 120.570 0.297 0.000 2.813 308 I HA -0.013 4.160 4.170 0.006 0.000 0.287 308 I C 0.507 176.834 176.117 0.350 0.000 1.196 308 I CA 0.172 61.649 61.300 0.295 0.000 1.421 308 I CB 0.279 38.420 38.000 0.235 0.000 1.365 308 I HN 0.457 nan 8.210 nan 0.000 0.591 309 K N 4.980 125.552 120.400 0.286 0.000 2.218 309 K HA 0.197 4.521 4.320 0.006 0.000 0.276 309 K C -0.259 176.469 176.600 0.214 0.000 1.022 309 K CA -0.528 55.889 56.287 0.217 0.000 0.946 309 K CB 0.641 33.248 32.500 0.177 0.000 1.000 309 K HN 0.317 nan 8.250 nan 0.000 0.468 310 K N 2.509 122.989 120.400 0.132 0.000 2.489 310 K HA -0.091 4.232 4.320 0.006 0.000 0.278 310 K C -0.680 175.981 176.600 0.102 0.000 1.000 310 K CA 0.690 57.049 56.287 0.121 0.000 1.012 310 K CB 0.263 32.760 32.500 -0.005 0.000 0.903 310 K HN 0.628 nan 8.250 nan 0.000 0.485 311 D N 1.354 121.817 120.400 0.104 0.000 2.699 311 D HA -0.167 4.477 4.640 0.006 0.000 0.239 311 D C 0.383 176.725 176.300 0.069 0.000 1.136 311 D CA 1.397 55.439 54.000 0.070 0.000 0.668 311 D CB -1.483 39.346 40.800 0.047 0.000 1.060 311 D HN 0.604 nan 8.370 nan 0.000 0.429 312 S N -1.305 114.449 115.700 0.089 0.000 2.527 312 S HA 0.356 4.829 4.470 0.006 0.000 0.227 312 S C 1.657 176.270 174.600 0.021 0.000 1.059 312 S CA 1.034 59.284 58.200 0.083 0.000 0.919 312 S CB 0.967 64.267 63.200 0.166 0.000 0.805 312 S HN 1.199 nan 8.310 nan 0.000 0.500 313 G N 0.942 109.756 108.800 0.025 0.000 2.212 313 G HA2 -0.163 3.800 3.960 0.006 0.000 0.255 313 G HA3 -0.163 3.800 3.960 0.006 0.000 0.255 313 G C -0.167 174.704 174.900 -0.049 0.000 1.062 313 G CA 0.163 45.256 45.100 -0.012 0.000 0.815 313 G HN 0.788 nan 8.290 nan 0.000 0.497 314 V N 1.351 121.249 119.914 -0.027 0.000 2.769 314 V HA 0.705 4.829 4.120 0.006 0.000 0.312 314 V C 0.450 176.546 176.094 0.002 0.000 1.058 314 V CA -1.160 61.109 62.300 -0.051 0.000 0.952 314 V CB 1.970 33.794 31.823 0.001 0.000 1.019 314 V HN 0.275 nan 8.190 nan 0.000 0.445 315 I N 3.247 123.814 120.570 -0.004 0.000 2.412 315 I HA 0.494 4.668 4.170 0.006 0.000 0.296 315 I C 1.208 177.336 176.117 0.020 0.000 0.987 315 I CA -0.388 60.914 61.300 0.003 0.000 1.180 315 I CB 1.325 39.321 38.000 -0.007 0.000 1.340 315 I HN 0.675 nan 8.210 nan 0.000 0.455 316 R N 3.892 124.401 120.500 0.015 0.000 2.070 316 R HA -0.170 4.174 4.340 0.006 0.000 0.233 316 R C 1.718 178.035 176.300 0.027 0.000 1.137 316 R CA 1.753 57.871 56.100 0.029 0.000 0.945 316 R CB 0.002 30.313 30.300 0.019 0.000 0.845 316 R HN 0.563 nan 8.270 nan 0.000 0.430 317 K N 0.362 120.771 120.400 0.015 0.000 2.189 317 K HA -0.235 4.089 4.320 0.006 0.000 0.207 317 K C 2.224 178.835 176.600 0.018 0.000 1.046 317 K CA 1.766 58.062 56.287 0.015 0.000 0.928 317 K CB -0.026 32.477 32.500 0.006 0.000 0.720 317 K HN 0.129 nan 8.250 nan 0.000 0.458 318 Q N 0.275 120.084 119.800 0.015 0.000 1.990 318 Q HA -0.066 4.277 4.340 0.006 0.000 0.200 318 Q C 2.159 178.174 176.000 0.025 0.000 0.980 318 Q CA 1.687 57.498 55.803 0.013 0.000 0.832 318 Q CB -0.305 28.434 28.738 0.001 0.000 0.897 318 Q HN 0.396 nan 8.270 nan 0.000 0.427 319 L N -0.036 121.209 121.223 0.037 0.000 2.081 319 L HA -0.205 4.139 4.340 0.006 0.000 0.212 319 L C 2.456 179.348 176.870 0.036 0.000 1.080 319 L CA 0.885 55.752 54.840 0.043 0.000 0.754 319 L CB -0.914 41.180 42.059 0.057 0.000 0.893 319 L HN 0.012 nan 8.230 nan 0.000 0.433 320 V N 0.153 120.092 119.914 0.042 0.000 2.220 320 V HA -0.289 3.834 4.120 0.006 0.000 0.246 320 V C 2.469 178.587 176.094 0.040 0.000 1.049 320 V CA 2.110 64.437 62.300 0.046 0.000 1.003 320 V CB -0.690 31.162 31.823 0.047 0.000 0.634 320 V HN 0.477 nan 8.190 nan 0.000 0.444 321 E N 0.390 120.611 120.200 0.035 0.000 2.114 321 E HA -0.293 4.060 4.350 0.006 0.000 0.199 321 E C 2.002 178.622 176.600 0.034 0.000 1.008 321 E CA 1.854 58.273 56.400 0.032 0.000 0.810 321 E CB -0.458 29.257 29.700 0.025 0.000 0.739 321 E HN 0.730 nan 8.360 nan 0.000 0.456 322 N N 0.723 119.441 118.700 0.029 0.000 2.028 322 N HA -0.144 4.599 4.740 0.006 0.000 0.194 322 N C 2.080 177.609 175.510 0.032 0.000 1.050 322 N CA 0.826 53.892 53.050 0.026 0.000 0.848 322 N CB -0.153 38.344 38.487 0.018 0.000 1.038 322 N HN 0.021 nan 8.380 nan 0.000 0.423 323 L N 1.135 122.375 121.223 0.028 0.000 1.965 323 L HA -0.322 4.022 4.340 0.006 0.000 0.226 323 L C 1.914 178.823 176.870 0.066 0.000 1.083 323 L CA 1.806 56.668 54.840 0.036 0.000 0.790 323 L CB -1.012 41.064 42.059 0.029 0.000 0.898 323 L HN 0.304 nan 8.230 nan 0.000 0.439 324 N N -0.165 118.574 118.700 0.064 0.000 2.018 324 N HA -0.228 4.516 4.740 0.006 0.000 0.196 324 N C 1.691 177.249 175.510 0.080 0.000 1.043 324 N CA 1.845 54.938 53.050 0.073 0.000 0.856 324 N CB -0.285 38.240 38.487 0.062 0.000 1.042 324 N HN 0.383 nan 8.380 nan 0.000 0.423 325 S N -0.583 115.158 115.700 0.067 0.000 2.626 325 S HA 0.058 4.531 4.470 0.006 0.000 0.245 325 S C 1.178 175.831 174.600 0.089 0.000 0.973 325 S CA 0.701 58.941 58.200 0.067 0.000 0.959 325 S CB -0.165 63.066 63.200 0.052 0.000 0.762 325 S HN 0.400 nan 8.310 nan 0.000 0.539 326 A N -0.540 122.348 122.820 0.113 0.000 2.390 326 A HA 0.683 5.006 4.320 0.006 0.000 0.225 326 A C 1.485 179.218 177.584 0.249 0.000 1.232 326 A CA 0.352 52.495 52.037 0.176 0.000 0.964 326 A CB -0.084 18.994 19.000 0.130 0.000 1.064 326 A HN 1.492 nan 8.150 nan 0.000 0.525 327 G N -0.346 108.567 108.800 0.187 0.000 2.179 327 G HA2 -0.136 3.827 3.960 0.006 0.000 0.220 327 G HA3 -0.136 3.827 3.960 0.006 0.000 0.220 327 G C -0.051 174.988 174.900 0.230 0.000 0.990 327 G CA 0.075 45.291 45.100 0.193 0.000 0.646 327 G HN 0.414 nan 8.290 nan 0.000 0.517 328 I N 1.057 121.753 120.570 0.209 0.000 2.353 328 I HA 0.444 4.617 4.170 0.006 0.000 0.293 328 I C 0.434 176.601 176.117 0.084 0.000 0.992 328 I CA -0.718 60.679 61.300 0.162 0.000 1.268 328 I CB 1.398 39.442 38.000 0.073 0.000 1.387 328 I HN 0.164 nan 8.210 nan 0.000 0.478 329 E N 5.069 125.310 120.200 0.068 0.000 2.229 329 E HA 0.387 4.740 4.350 0.006 0.000 0.283 329 E C -0.895 175.723 176.600 0.030 0.000 1.030 329 E CA -0.407 56.038 56.400 0.074 0.000 0.836 329 E CB 1.058 30.832 29.700 0.124 0.000 1.068 329 E HN 0.813 nan 8.360 nan 0.000 0.401 330 C N 2.824 122.169 119.300 0.075 0.000 2.994 330 C HA 0.929 5.392 4.460 0.006 0.000 0.304 330 C C -0.926 174.162 174.990 0.163 0.000 1.273 330 C CA -0.864 58.220 59.018 0.110 0.000 1.537 330 C CB 1.044 28.835 27.740 0.084 0.000 2.001 330 C HN 0.982 nan 8.230 nan 0.000 0.471 331 R N 0.443 121.083 120.500 0.234 0.000 2.844 331 R HA 0.851 5.194 4.340 0.006 0.000 0.264 331 R C -3.295 173.120 176.300 0.193 0.000 1.077 331 R CA -1.381 54.835 56.100 0.193 0.000 0.953 331 R CB -0.575 29.832 30.300 0.178 0.000 1.272 331 R HN 0.407 nan 8.270 nan 0.000 0.447 332 P HA 0.156 nan 4.420 nan 0.000 0.273 332 P C -0.584 176.756 177.300 0.067 0.000 1.250 332 P CA -0.300 62.856 63.100 0.093 0.000 0.793 332 P CB 0.353 32.087 31.700 0.056 0.000 1.011 333 I N 1.199 121.804 120.570 0.059 0.000 2.396 333 I HA -0.024 4.149 4.170 0.006 0.000 0.289 333 I C 0.973 177.048 176.117 -0.069 0.000 1.056 333 I CA 0.675 61.969 61.300 -0.009 0.000 1.365 333 I CB -0.348 37.688 38.000 0.059 0.000 1.407 333 I HN 0.258 nan 8.210 nan 0.000 0.509 334 V N 3.501 123.302 119.914 -0.188 0.000 0.688 334 V HA -0.465 3.658 4.120 0.006 0.000 0.092 334 V C 1.404 177.530 176.094 0.054 0.000 0.813 334 V CA 2.401 64.660 62.300 -0.069 0.000 3.105 334 V CB -1.863 29.940 31.823 -0.035 0.000 0.210 334 V HN 0.955 nan 8.190 nan 0.000 0.130 335 T N -1.154 113.443 114.554 0.072 0.000 3.129 335 T HA 0.555 4.908 4.350 0.006 0.000 0.267 335 T C 0.859 175.567 174.700 0.014 0.000 1.018 335 T CA 1.234 63.361 62.100 0.044 0.000 0.903 335 T CB 0.285 69.180 68.868 0.047 0.000 1.067 335 T HN 2.651 nan 8.240 nan 0.000 0.549 336 G N 2.439 111.254 108.800 0.025 0.000 2.562 336 G HA2 -0.278 3.685 3.960 0.006 0.000 0.250 336 G HA3 -0.278 3.685 3.960 0.006 0.000 0.250 336 G C -0.338 174.575 174.900 0.021 0.000 1.269 336 G CA -0.292 44.816 45.100 0.013 0.000 0.919 336 G HN 0.739 nan 8.290 nan 0.000 0.574 337 N N 0.851 119.542 118.700 -0.014 0.000 2.400 337 N HA 0.317 5.060 4.740 0.006 0.000 0.267 337 N C 1.118 176.571 175.510 -0.095 0.000 1.208 337 N CA 0.174 53.208 53.050 -0.028 0.000 0.951 337 N CB -0.236 38.219 38.487 -0.054 0.000 1.227 337 N HN 0.511 nan 8.380 nan 0.000 0.488 338 F N 3.414 123.256 119.950 -0.180 0.000 2.154 338 F HA -0.165 4.365 4.527 0.006 0.000 0.301 338 F C 1.699 177.241 175.800 -0.429 0.000 1.087 338 F CA 1.155 58.967 58.000 -0.312 0.000 1.274 338 F CB 0.003 38.751 39.000 -0.421 0.000 1.009 338 F HN 0.550 nan 8.300 nan 0.000 0.485 339 L N 0.654 121.662 121.223 -0.359 0.000 2.351 339 L HA -0.276 4.068 4.340 0.006 0.000 0.220 339 L C 2.543 179.181 176.870 -0.386 0.000 1.127 339 L CA 1.768 56.326 54.840 -0.470 0.000 0.786 339 L CB -0.764 41.059 42.059 -0.393 0.000 0.914 339 L HN 0.185 nan 8.230 nan 0.000 0.443 340 K N -0.802 119.392 120.400 -0.344 0.000 2.366 340 K HA -0.067 4.256 4.320 0.006 0.000 0.198 340 K C 0.305 176.709 176.600 -0.328 0.000 1.044 340 K CA 0.611 56.733 56.287 -0.275 0.000 0.973 340 K CB -0.251 32.124 32.500 -0.209 0.000 0.767 340 K HN 0.301 nan 8.250 nan 0.000 0.475 341 N N 3.611 122.007 118.700 -0.507 0.000 3.027 341 N HA -0.043 4.700 4.740 0.006 0.000 0.309 341 N C 0.737 176.043 175.510 -0.340 0.000 1.222 341 N CA 0.678 53.442 53.050 -0.477 0.000 1.187 341 N CB 0.736 38.758 38.487 -0.774 0.000 1.458 341 N HN 0.417 nan 8.380 nan 0.000 0.535 342 T N -2.061 112.357 114.554 -0.227 0.000 2.759 342 T HA -0.189 4.164 4.350 0.006 0.000 0.269 342 T C 1.142 175.799 174.700 -0.072 0.000 1.042 342 T CA 1.134 63.146 62.100 -0.146 0.000 1.140 342 T CB 0.055 68.862 68.868 -0.102 0.000 0.864 342 T HN 0.293 nan 8.240 nan 0.000 0.455 343 D N 0.837 121.210 120.400 -0.045 0.000 2.117 343 D HA -0.075 4.568 4.640 0.006 0.000 0.197 343 D C 2.236 178.643 176.300 0.178 0.000 0.987 343 D CA 1.180 55.206 54.000 0.043 0.000 0.829 343 D CB -0.374 40.446 40.800 0.033 0.000 0.961 343 D HN 0.369 nan 8.370 nan 0.000 0.460 344 V N 1.072 121.072 119.914 0.143 0.000 2.719 344 V HA -0.097 4.027 4.120 0.006 0.000 0.252 344 V C 2.378 178.752 176.094 0.468 0.000 1.065 344 V CA 0.696 63.196 62.300 0.333 0.000 1.086 344 V CB -0.226 31.740 31.823 0.238 0.000 0.700 344 V HN 0.106 nan 8.190 nan 0.000 0.467 345 L N -0.161 121.117 121.223 0.091 0.000 2.191 345 L HA -0.135 4.209 4.340 0.006 0.000 0.212 345 L C 2.596 179.600 176.870 0.223 0.000 1.103 345 L CA 1.298 56.082 54.840 -0.093 0.000 0.769 345 L CB -0.566 41.248 42.059 -0.409 0.000 0.908 345 L HN 0.257 nan 8.230 nan 0.000 0.438 346 K N -0.362 120.134 120.400 0.160 0.000 2.211 346 K HA -0.188 4.136 4.320 0.006 0.000 0.204 346 K C 1.608 178.158 176.600 -0.083 0.000 1.047 346 K CA 1.510 57.788 56.287 -0.015 0.000 0.935 346 K CB -0.302 32.044 32.500 -0.257 0.000 0.728 346 K HN 0.400 nan 8.250 nan 0.000 0.452 347 Y N -0.852 119.610 120.300 0.269 0.000 2.490 347 Y HA 0.108 4.661 4.550 0.006 0.000 0.281 347 Y C 0.656 176.672 175.900 0.193 0.000 1.174 347 Y CA -0.255 57.955 58.100 0.183 0.000 1.295 347 Y CB 0.056 38.561 38.460 0.075 0.000 1.062 347 Y HN -0.167 nan 8.280 nan 0.000 0.522 348 F N -0.022 120.083 119.950 0.258 0.000 2.450 348 F HA 0.339 4.870 4.527 0.006 0.000 0.328 348 F C -0.030 175.973 175.800 0.338 0.000 1.068 348 F CA -1.809 56.366 58.000 0.292 0.000 1.007 348 F CB 0.759 39.932 39.000 0.288 0.000 1.251 348 F HN -0.274 nan 8.300 nan 0.000 0.492 349 D N 0.986 121.682 120.400 0.495 0.000 2.461 349 D HA 0.302 4.945 4.640 0.006 0.000 0.240 349 D C -1.501 175.066 176.300 0.445 0.000 1.094 349 D CA -0.139 54.065 54.000 0.339 0.000 0.868 349 D CB 0.060 40.975 40.800 0.192 0.000 1.062 349 D HN 0.357 nan 8.370 nan 0.000 0.530 350 Y N 0.009 120.463 120.300 0.256 0.000 2.625 350 Y HA 0.758 5.312 4.550 0.006 0.000 0.338 350 Y C -1.321 174.709 175.900 0.217 0.000 1.123 350 Y CA -1.166 57.103 58.100 0.282 0.000 1.046 350 Y CB 1.520 40.248 38.460 0.446 0.000 1.299 350 Y HN 0.084 nan 8.280 nan 0.000 0.464 351 T N 1.504 116.163 114.554 0.174 0.000 2.933 351 T HA 0.562 4.915 4.350 0.006 0.000 0.305 351 T C -2.032 172.813 174.700 0.243 0.000 1.092 351 T CA -0.564 61.548 62.100 0.021 0.000 1.008 351 T CB 1.241 70.120 68.868 0.017 0.000 1.102 351 T HN 0.721 nan 8.240 nan 0.000 0.469 352 V N 5.416 125.418 119.914 0.148 0.000 2.348 352 V HA 0.282 4.406 4.120 0.006 0.000 0.270 352 V C 0.309 176.489 176.094 0.144 0.000 1.037 352 V CA -0.640 61.783 62.300 0.205 0.000 0.872 352 V CB 0.195 32.084 31.823 0.110 0.000 1.002 352 V HN 0.962 nan 8.190 nan 0.000 0.464 353 H N 6.234 125.380 119.070 0.127 0.000 3.004 353 H HA 0.071 4.631 4.556 0.006 0.000 0.316 353 H C 1.248 176.610 175.328 0.056 0.000 1.014 353 H CA 1.511 57.605 56.048 0.076 0.000 1.454 353 H CB 0.247 30.049 29.762 0.066 0.000 1.472 353 H HN 0.864 nan 8.280 nan 0.000 0.571 354 N N 3.029 121.342 118.700 -0.646 0.000 2.757 354 N HA -0.419 4.325 4.740 0.006 0.000 0.164 354 N C -0.692 174.737 175.510 -0.136 0.000 0.240 354 N CA 2.773 55.583 53.050 -0.400 0.000 1.823 354 N CB -0.933 37.325 38.487 -0.382 0.000 1.236 354 N HN 0.949 nan 8.380 nan 0.000 0.414 355 N N -2.003 116.667 118.700 -0.049 0.000 2.934 355 N HA 0.460 5.203 4.740 0.006 0.000 0.253 355 N C -1.076 174.454 175.510 0.033 0.000 1.466 355 N CA -0.063 52.982 53.050 -0.008 0.000 0.858 355 N CB 1.358 39.839 38.487 -0.010 0.000 1.459 355 N HN 0.734 nan 8.380 nan 0.000 0.532 356 V N -3.076 116.855 119.914 0.028 0.000 2.647 356 V HA 0.474 4.597 4.120 0.006 0.000 0.305 356 V C -0.406 175.712 176.094 0.039 0.000 1.162 356 V CA -0.522 61.803 62.300 0.042 0.000 1.248 356 V CB 0.232 32.072 31.823 0.028 0.000 1.508 356 V HN 0.571 nan 8.190 nan 0.000 0.647 357 D N 1.315 121.741 120.400 0.043 0.000 2.219 357 D HA -0.102 4.541 4.640 0.006 0.000 0.205 357 D C 1.653 178.008 176.300 0.091 0.000 0.970 357 D CA 1.330 55.364 54.000 0.058 0.000 0.851 357 D CB 0.138 40.966 40.800 0.046 0.000 0.943 357 D HN 0.503 nan 8.370 nan 0.000 0.488 358 N N 0.677 119.424 118.700 0.078 0.000 2.207 358 N HA -0.031 4.713 4.740 0.006 0.000 0.182 358 N C 1.770 177.355 175.510 0.126 0.000 1.020 358 N CA 1.140 54.250 53.050 0.099 0.000 0.858 358 N CB -0.365 38.159 38.487 0.062 0.000 0.991 358 N HN 0.093 nan 8.380 nan 0.000 0.427 359 A N 1.092 123.965 122.820 0.088 0.000 1.972 359 A HA -0.130 4.194 4.320 0.006 0.000 0.219 359 A C 2.106 179.729 177.584 0.066 0.000 1.169 359 A CA 1.383 53.465 52.037 0.076 0.000 0.635 359 A CB -0.491 18.544 19.000 0.059 0.000 0.810 359 A HN 0.310 nan 8.150 nan 0.000 0.446 360 E N -1.794 118.443 120.200 0.063 0.000 2.077 360 E HA -0.201 4.152 4.350 0.006 0.000 0.193 360 E C 1.811 178.453 176.600 0.070 0.000 0.989 360 E CA 1.532 57.957 56.400 0.042 0.000 0.800 360 E CB -0.278 29.446 29.700 0.040 0.000 0.746 360 E HN 0.786 nan 8.360 nan 0.000 0.452 361 Y N 0.850 121.161 120.300 0.018 0.000 2.263 361 Y HA -0.118 4.436 4.550 0.006 0.000 0.292 361 Y C 2.022 177.945 175.900 0.039 0.000 1.130 361 Y CA 1.098 59.216 58.100 0.029 0.000 1.179 361 Y CB -0.112 38.368 38.460 0.034 0.000 0.998 361 Y HN 0.034 nan 8.280 nan 0.000 0.532 362 L N 0.106 121.466 121.223 0.229 0.000 1.989 362 L HA -0.263 4.081 4.340 0.006 0.000 0.211 362 L C 2.133 179.025 176.870 0.037 0.000 1.071 362 L CA 2.537 57.468 54.840 0.152 0.000 0.749 362 L CB -0.725 41.413 42.059 0.131 0.000 0.890 362 L HN 0.306 nan 8.230 nan 0.000 0.431 363 D N -0.539 119.870 120.400 0.014 0.000 2.149 363 D HA -0.261 4.382 4.640 0.006 0.000 0.194 363 D C 1.890 178.160 176.300 -0.050 0.000 1.001 363 D CA 1.978 55.967 54.000 -0.019 0.000 0.849 363 D CB 0.129 40.909 40.800 -0.033 0.000 0.939 363 D HN 0.430 nan 8.370 nan 0.000 0.449 364 K N -1.054 119.282 120.400 -0.107 0.000 2.334 364 K HA 0.130 4.453 4.320 0.006 0.000 0.195 364 K C 0.665 177.170 176.600 -0.158 0.000 1.045 364 K CA 0.155 56.365 56.287 -0.128 0.000 1.004 364 K CB 0.368 32.777 32.500 -0.151 0.000 0.837 364 K HN 0.129 nan 8.250 nan 0.000 0.510 365 N N 1.085 119.641 118.700 -0.239 0.000 2.235 365 N HA 0.095 4.839 4.740 0.006 0.000 0.231 365 N C -0.055 175.465 175.510 0.017 0.000 1.177 365 N CA 0.086 53.019 53.050 -0.194 0.000 0.874 365 N CB 1.516 39.669 38.487 -0.557 0.000 1.097 365 N HN 0.152 nan 8.380 nan 0.000 0.518 366 G N 0.942 109.776 108.800 0.056 0.000 2.453 366 G HA2 0.680 4.644 3.960 0.006 0.000 0.323 366 G HA3 0.680 4.644 3.960 0.006 0.000 0.323 366 G C -0.518 174.475 174.900 0.156 0.000 1.198 366 G CA -0.276 44.911 45.100 0.145 0.000 0.959 366 G HN 0.031 nan 8.290 nan 0.000 0.482 367 L N -0.940 120.422 121.223 0.231 0.000 2.502 367 L HA 0.914 5.257 4.340 0.006 0.000 0.253 367 L C -1.724 175.353 176.870 0.345 0.000 1.070 367 L CA -1.437 53.555 54.840 0.253 0.000 0.871 367 L CB 1.210 43.401 42.059 0.221 0.000 1.487 367 L HN 0.640 nan 8.230 nan 0.000 0.408 368 F N 1.200 121.218 119.950 0.113 0.000 2.619 368 F HA 0.762 5.292 4.527 0.006 0.000 0.308 368 F C -1.195 174.628 175.800 0.039 0.000 1.097 368 F CA -0.588 57.446 58.000 0.058 0.000 0.953 368 F CB 1.778 40.802 39.000 0.040 0.000 1.287 368 F HN 0.624 nan 8.300 nan 0.000 0.446 369 V N 1.613 121.046 119.914 -0.801 0.000 3.126 369 V HA 1.039 5.163 4.120 0.006 0.000 0.314 369 V C -0.102 175.317 176.094 -1.125 0.000 1.138 369 V CA -0.474 61.425 62.300 -0.668 0.000 1.034 369 V CB 1.135 32.657 31.823 -0.501 0.000 1.075 369 V HN 1.192 nan 8.190 nan 0.000 0.442 370 G N 0.460 108.927 108.800 -0.555 0.000 2.461 370 G HA2 0.526 4.489 3.960 0.006 0.000 0.329 370 G HA3 0.526 4.489 3.960 0.006 0.000 0.329 370 G C -1.031 173.603 174.900 -0.443 0.000 1.170 370 G CA -0.601 44.247 45.100 -0.419 0.000 0.935 370 G HN 0.829 nan 8.290 nan 0.000 0.492 371 N N -0.894 117.455 118.700 -0.586 0.000 2.361 371 N HA 0.430 5.174 4.740 0.006 0.000 0.302 371 N C -0.588 174.747 175.510 -0.290 0.000 1.074 371 N CA -0.488 52.187 53.050 -0.625 0.000 0.850 371 N CB 1.214 39.176 38.487 -0.875 0.000 1.228 371 N HN 0.644 nan 8.380 nan 0.000 0.491 372 H N -0.488 118.414 119.070 -0.279 0.000 2.896 372 H HA 0.233 4.793 4.556 0.006 0.000 0.318 372 H C 0.100 175.250 175.328 -0.297 0.000 1.409 372 H CA -0.727 55.136 56.048 -0.308 0.000 1.328 372 H CB 1.462 31.071 29.762 -0.255 0.000 1.940 372 H HN 0.447 nan 8.280 nan 0.000 0.665 373 Q N 0.996 120.671 119.800 -0.209 0.000 2.280 373 Q HA 0.179 4.522 4.340 0.006 0.000 0.201 373 Q C -0.195 175.726 176.000 -0.132 0.000 0.890 373 Q CA 0.353 56.009 55.803 -0.245 0.000 0.947 373 Q CB 0.084 28.433 28.738 -0.649 0.000 1.081 373 Q HN 0.433 nan 8.270 nan 0.000 0.502 374 I N 2.797 123.298 120.570 -0.114 0.000 2.437 374 I HA 0.115 4.288 4.170 0.006 0.000 0.298 374 I C 0.444 176.447 176.117 -0.190 0.000 0.984 374 I CA -1.037 60.194 61.300 -0.114 0.000 1.214 374 I CB 1.548 39.496 38.000 -0.088 0.000 1.365 374 I HN 0.134 nan 8.210 nan 0.000 0.469 375 E N 6.696 126.728 120.200 -0.281 0.000 2.415 375 E HA 0.044 4.398 4.350 0.006 0.000 0.263 375 E C -0.777 175.472 176.600 -0.585 0.000 0.995 375 E CA -0.007 56.054 56.400 -0.564 0.000 0.915 375 E CB 0.638 29.816 29.700 -0.870 0.000 0.951 375 E HN 0.563 nan 8.360 nan 0.000 0.449 376 L N 4.126 124.991 121.223 -0.597 0.000 3.141 376 L HA 0.175 4.519 4.340 0.006 0.000 0.267 376 L C 0.416 177.187 176.870 -0.165 0.000 1.281 376 L CA -0.484 54.131 54.840 -0.376 0.000 1.037 376 L CB -0.213 41.637 42.059 -0.349 0.000 1.407 376 L HN 0.557 nan 8.230 nan 0.000 0.566 377 F N 0.288 120.140 119.950 -0.163 0.000 2.025 377 F HA -0.294 4.237 4.527 0.006 0.000 0.297 377 F C 2.447 178.248 175.800 0.001 0.000 1.132 377 F CA 1.452 59.290 58.000 -0.270 0.000 1.191 377 F CB -0.867 37.781 39.000 -0.585 0.000 0.963 377 F HN 0.274 nan 8.300 nan 0.000 0.481 378 D N 0.168 120.654 120.400 0.144 0.000 2.116 378 D HA -0.180 4.464 4.640 0.006 0.000 0.193 378 D C 1.905 178.304 176.300 0.166 0.000 0.998 378 D CA 1.597 55.677 54.000 0.133 0.000 0.836 378 D CB -0.022 40.804 40.800 0.042 0.000 0.951 378 D HN 0.262 nan 8.370 nan 0.000 0.449 379 E N 0.369 120.600 120.200 0.053 0.000 2.150 379 E HA -0.058 4.295 4.350 0.006 0.000 0.193 379 E C 2.265 179.046 176.600 0.302 0.000 0.985 379 E CA 0.244 56.673 56.400 0.048 0.000 0.814 379 E CB -0.177 29.243 29.700 -0.467 0.000 0.752 379 E HN 0.449 nan 8.360 nan 0.000 0.466 380 I N 1.004 121.768 120.570 0.323 0.000 2.163 380 I HA -0.253 3.920 4.170 0.006 0.000 0.240 380 I C 1.670 178.069 176.117 0.470 0.000 1.081 380 I CA 1.282 62.891 61.300 0.516 0.000 1.353 380 I CB -0.394 37.972 38.000 0.611 0.000 1.054 380 I HN 0.072 nan 8.210 nan 0.000 0.407 381 D N 0.414 121.072 120.400 0.430 0.000 2.154 381 D HA -0.279 4.364 4.640 0.006 0.000 0.190 381 D C 1.893 178.364 176.300 0.284 0.000 1.003 381 D CA 1.678 55.867 54.000 0.315 0.000 0.849 381 D CB -0.519 40.464 40.800 0.305 0.000 0.942 381 D HN 0.278 nan 8.370 nan 0.000 0.446 382 Y N 1.085 121.498 120.300 0.190 0.000 2.014 382 Y HA -0.251 4.302 4.550 0.006 0.000 0.270 382 Y C 2.344 178.364 175.900 0.200 0.000 1.145 382 Y CA 1.389 59.589 58.100 0.168 0.000 1.106 382 Y CB -1.129 37.433 38.460 0.170 0.000 0.968 382 Y HN 0.018 nan 8.280 nan 0.000 0.484 383 L N 0.983 122.358 121.223 0.254 0.000 2.030 383 L HA -0.326 4.017 4.340 0.006 0.000 0.222 383 L C 2.502 179.455 176.870 0.138 0.000 1.082 383 L CA 2.693 57.641 54.840 0.181 0.000 0.785 383 L CB -0.978 41.331 42.059 0.416 0.000 0.895 383 L HN 0.291 nan 8.230 nan 0.000 0.439 384 R N -0.523 120.104 120.500 0.212 0.000 2.127 384 R HA -0.171 4.173 4.340 0.006 0.000 0.238 384 R C 2.117 178.369 176.300 -0.080 0.000 1.134 384 R CA 1.470 57.564 56.100 -0.011 0.000 0.975 384 R CB -0.377 29.791 30.300 -0.220 0.000 0.865 384 R HN 0.472 nan 8.270 nan 0.000 0.447 385 E N -0.883 119.282 120.200 -0.060 0.000 2.112 385 E HA -0.027 4.327 4.350 0.006 0.000 0.190 385 E C 1.799 178.333 176.600 -0.110 0.000 0.979 385 E CA 0.981 57.337 56.400 -0.073 0.000 0.814 385 E CB -0.016 29.666 29.700 -0.031 0.000 0.762 385 E HN 0.133 nan 8.360 nan 0.000 0.460 386 V N 0.578 120.370 119.914 -0.203 0.000 2.244 386 V HA -0.173 3.950 4.120 0.006 0.000 0.244 386 V C 1.526 177.591 176.094 -0.048 0.000 1.042 386 V CA 1.154 63.349 62.300 -0.175 0.000 1.006 386 V CB -0.484 31.178 31.823 -0.268 0.000 0.641 386 V HN 0.210 nan 8.190 nan 0.000 0.446 387 L N 1.554 122.762 121.223 -0.026 0.000 2.544 387 L HA 0.091 4.435 4.340 0.006 0.000 0.240 387 L C 0.655 177.613 176.870 0.146 0.000 1.421 387 L CA 0.024 54.879 54.840 0.025 0.000 1.206 387 L CB -0.752 41.215 42.059 -0.152 0.000 1.463 387 L HN 0.187 nan 8.230 nan 0.000 0.437 388 K N 0.000 120.483 120.400 0.138 0.000 2.780 388 K HA 0.000 4.323 4.320 0.006 0.000 0.191 388 K CA 0.000 56.360 56.287 0.122 0.000 0.838 388 K CB 0.000 32.528 32.500 0.047 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543