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 2dyr_1_O DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.502 177.584 -0.137 0.000 1.274 2 A CA 0.000 51.919 52.037 -0.197 0.000 0.836 2 A CB 0.000 18.873 19.000 -0.211 0.000 0.831 3 Y N -0.541 119.741 120.300 -0.030 0.000 2.567 3 Y HA 0.833 5.383 4.550 0.000 0.000 0.333 3 Y C -2.680 173.203 175.900 -0.029 0.000 1.106 3 Y CA -3.351 54.729 58.100 -0.033 0.000 1.157 3 Y CB -0.207 38.239 38.460 -0.023 0.000 1.277 3 Y HN 0.424 nan 8.280 nan 0.000 0.490 4 P HA 0.055 nan 4.420 nan 0.000 0.264 4 P C -0.374 176.983 177.300 0.095 0.000 1.183 4 P CA 0.671 63.813 63.100 0.070 0.000 0.763 4 P CB 0.191 31.930 31.700 0.066 0.000 0.807 5 M N -1.225 118.387 119.600 0.020 0.000 2.751 5 M HA -0.272 4.208 4.480 0.000 0.000 0.199 5 M C 0.228 176.537 176.300 0.015 0.000 0.550 5 M CA 0.798 56.111 55.300 0.021 0.000 0.640 5 M CB -1.384 31.247 32.600 0.051 0.000 2.351 5 M HN 0.514 nan 8.290 nan 0.000 0.613 6 Q N 0.744 120.479 119.800 -0.108 0.000 2.337 6 Q HA 0.256 4.596 4.340 0.000 0.000 0.270 6 Q C 0.750 176.674 176.000 -0.127 0.000 1.002 6 Q CA -0.023 55.650 55.803 -0.217 0.000 0.888 6 Q CB 0.763 29.074 28.738 -0.712 0.000 1.222 6 Q HN 0.603 nan 8.270 nan 0.000 0.400 7 L N 2.511 123.701 121.223 -0.055 0.000 2.362 7 L HA 0.318 4.658 4.340 0.000 0.000 0.204 7 L C 1.143 177.949 176.870 -0.107 0.000 1.060 7 L CA 0.491 55.300 54.840 -0.051 0.000 0.827 7 L CB -0.053 42.012 42.059 0.011 0.000 1.027 7 L HN 0.739 nan 8.230 nan 0.000 0.474 8 G N -0.985 107.759 108.800 -0.094 0.000 3.008 8 G HA2 0.386 4.346 3.960 0.000 0.000 0.181 8 G HA3 0.386 4.346 3.960 0.000 0.000 0.181 8 G C -0.830 173.921 174.900 -0.249 0.000 1.309 8 G CA -0.616 44.372 45.100 -0.186 0.000 1.009 8 G HN -0.161 nan 8.290 nan 0.000 0.584 9 F N 0.747 120.655 119.950 -0.071 0.000 2.450 9 F HA 0.233 4.760 4.527 0.000 0.000 0.339 9 F C 1.363 177.144 175.800 -0.032 0.000 1.146 9 F CA -0.133 57.817 58.000 -0.083 0.000 1.267 9 F CB 0.786 39.729 39.000 -0.096 0.000 1.178 9 F HN 0.213 nan 8.300 nan 0.000 0.585 10 Q N 1.299 121.223 119.800 0.207 0.000 2.395 10 Q HA 0.013 4.353 4.340 0.000 0.000 0.271 10 Q C -0.833 175.266 176.000 0.165 0.000 1.026 10 Q CA -0.504 55.391 55.803 0.153 0.000 0.900 10 Q CB 0.375 29.182 28.738 0.116 0.000 1.266 10 Q HN 0.441 nan 8.270 nan 0.000 0.430 11 D N 1.101 121.608 120.400 0.179 0.000 2.525 11 D HA 0.080 4.720 4.640 0.000 0.000 0.235 11 D C -0.494 175.846 176.300 0.066 0.000 1.137 11 D CA 0.326 54.400 54.000 0.123 0.000 0.868 11 D CB 0.499 41.375 40.800 0.127 0.000 1.180 11 D HN 0.548 nan 8.370 nan 0.000 0.465 12 A N 2.549 125.376 122.820 0.013 0.000 2.520 12 A HA 0.227 4.547 4.320 0.000 0.000 0.245 12 A C 1.133 178.686 177.584 -0.052 0.000 1.072 12 A CA 0.075 52.086 52.037 -0.043 0.000 0.761 12 A CB 0.264 19.224 19.000 -0.067 0.000 1.004 12 A HN 0.576 nan 8.150 nan 0.000 0.499 13 T N 1.085 115.566 114.554 -0.121 0.000 2.990 13 T HA 0.150 4.500 4.350 0.000 0.000 0.250 13 T C 0.832 175.414 174.700 -0.197 0.000 1.041 13 T CA 0.861 62.831 62.100 -0.216 0.000 1.010 13 T CB -0.081 68.483 68.868 -0.508 0.000 1.003 13 T HN 0.923 nan 8.240 nan 0.000 0.499 14 S N 0.750 116.359 115.700 -0.151 0.000 2.600 14 S HA 0.516 4.986 4.470 0.000 0.000 0.300 14 S C -2.542 172.014 174.600 -0.074 0.000 1.087 14 S CA -1.515 56.616 58.200 -0.115 0.000 0.965 14 S CB 2.155 65.285 63.200 -0.118 0.000 1.089 14 S HN -0.222 nan 8.310 nan 0.000 0.496 15 P HA -0.010 nan 4.420 nan 0.000 0.218 15 P C 1.299 178.583 177.300 -0.027 0.000 1.149 15 P CA 0.556 63.640 63.100 -0.026 0.000 0.817 15 P CB 0.038 31.726 31.700 -0.019 0.000 0.785 16 I N -1.393 119.150 120.570 -0.046 0.000 2.252 16 I HA -0.159 4.011 4.170 0.000 0.000 0.245 16 I C 2.072 178.145 176.117 -0.074 0.000 1.102 16 I CA 1.587 62.856 61.300 -0.052 0.000 1.385 16 I CB -1.069 36.895 38.000 -0.060 0.000 1.064 16 I HN 0.042 nan 8.210 nan 0.000 0.414 17 M N 0.723 120.265 119.600 -0.098 0.000 2.229 17 M HA -0.175 4.305 4.480 0.000 0.000 0.264 17 M C 2.008 178.225 176.300 -0.138 0.000 1.063 17 M CA 1.630 56.844 55.300 -0.143 0.000 1.114 17 M CB -0.541 31.968 32.600 -0.150 0.000 1.387 17 M HN 0.138 nan 8.290 nan 0.000 0.420 18 E N -0.643 119.507 120.200 -0.083 0.000 2.077 18 E HA -0.241 4.109 4.350 0.000 0.000 0.193 18 E C 1.862 178.443 176.600 -0.031 0.000 0.989 18 E CA 1.298 57.657 56.400 -0.068 0.000 0.800 18 E CB -0.026 29.688 29.700 0.024 0.000 0.746 18 E HN 0.482 nan 8.360 nan 0.000 0.452 19 E N 0.635 120.854 120.200 0.032 0.000 2.077 19 E HA -0.145 4.205 4.350 0.000 0.000 0.193 19 E C 1.962 178.612 176.600 0.084 0.000 0.989 19 E CA 0.860 57.314 56.400 0.090 0.000 0.800 19 E CB -0.106 29.615 29.700 0.034 0.000 0.746 19 E HN 0.222 nan 8.360 nan 0.000 0.452 20 L N -0.255 120.963 121.223 -0.009 0.000 2.093 20 L HA -0.136 4.204 4.340 0.000 0.000 0.208 20 L C 2.398 179.264 176.870 -0.006 0.000 1.085 20 L CA 0.699 55.541 54.840 0.004 0.000 0.755 20 L CB -0.384 41.573 42.059 -0.170 0.000 0.904 20 L HN 0.210 nan 8.230 nan 0.000 0.435 21 L N -0.973 120.163 121.223 -0.146 0.000 2.017 21 L HA -0.248 4.092 4.340 0.000 0.000 0.208 21 L C 2.800 179.639 176.870 -0.052 0.000 1.073 21 L CA 1.149 55.910 54.840 -0.132 0.000 0.745 21 L CB -0.816 41.088 42.059 -0.258 0.000 0.894 21 L HN 0.388 nan 8.230 nan 0.000 0.432 22 H N -1.312 117.832 119.070 0.123 0.000 2.389 22 H HA -0.175 4.381 4.556 0.000 0.000 0.299 22 H C 2.051 177.480 175.328 0.167 0.000 1.081 22 H CA 1.541 57.664 56.048 0.126 0.000 1.345 22 H CB -0.400 29.418 29.762 0.093 0.000 1.393 22 H HN 0.344 nan 8.280 nan 0.000 0.520 23 F N 1.276 121.320 119.950 0.156 0.000 2.186 23 F HA -0.193 4.334 4.527 0.000 0.000 0.299 23 F C 2.860 178.777 175.800 0.195 0.000 1.090 23 F CA 1.362 59.444 58.000 0.136 0.000 1.307 23 F CB -0.172 38.874 39.000 0.076 0.000 1.019 23 F HN 0.183 nan 8.300 nan 0.000 0.489 24 H N -0.152 118.856 119.070 -0.103 0.000 2.389 24 H HA -0.140 4.416 4.556 0.000 0.000 0.299 24 H C 1.397 176.657 175.328 -0.114 0.000 1.081 24 H CA 1.808 57.763 56.048 -0.156 0.000 1.345 24 H CB -0.195 29.657 29.762 0.148 0.000 1.393 24 H HN 0.262 nan 8.280 nan 0.000 0.520 25 D N -0.391 119.976 120.400 -0.055 0.000 2.117 25 D HA -0.149 4.491 4.640 0.000 0.000 0.197 25 D C 2.134 178.365 176.300 -0.115 0.000 0.987 25 D CA 1.367 55.322 54.000 -0.076 0.000 0.829 25 D CB -0.519 40.335 40.800 0.090 0.000 0.961 25 D HN 0.596 nan 8.370 nan 0.000 0.460 26 H N 0.071 119.046 119.070 -0.158 0.000 2.321 26 H HA -0.066 4.490 4.556 0.000 0.000 0.300 26 H C 1.737 176.915 175.328 -0.249 0.000 1.087 26 H CA 2.442 58.404 56.048 -0.144 0.000 1.319 26 H CB -0.141 29.582 29.762 -0.065 0.000 1.379 26 H HN -0.046 nan 8.280 nan 0.000 0.501 27 T N 1.010 115.297 114.554 -0.445 0.000 2.737 27 T HA -0.120 4.230 4.350 0.000 0.000 0.265 27 T C 1.993 176.413 174.700 -0.467 0.000 1.038 27 T CA 1.137 62.940 62.100 -0.496 0.000 1.144 27 T CB -0.444 68.076 68.868 -0.580 0.000 0.866 27 T HN 0.205 nan 8.240 nan 0.000 0.434 28 L N 1.036 121.911 121.223 -0.580 0.000 2.127 28 L HA 0.059 4.399 4.340 0.000 0.000 0.211 28 L C 2.307 178.882 176.870 -0.492 0.000 1.089 28 L CA 1.583 56.036 54.840 -0.645 0.000 0.757 28 L CB -0.640 40.936 42.059 -0.805 0.000 0.899 28 L HN 0.258 nan 8.230 nan 0.000 0.434 29 M N -1.327 118.093 119.600 -0.300 0.000 2.117 29 M HA -0.225 4.255 4.480 0.000 0.000 0.262 29 M C 2.187 178.415 176.300 -0.119 0.000 1.065 29 M CA 1.906 57.134 55.300 -0.120 0.000 1.114 29 M CB -0.144 32.398 32.600 -0.097 0.000 1.361 29 M HN 0.320 nan 8.290 nan 0.000 0.408 30 I N -0.520 119.918 120.570 -0.220 0.000 2.226 30 I HA -0.264 3.906 4.170 0.000 0.000 0.245 30 I C 2.220 178.263 176.117 -0.124 0.000 1.100 30 I CA 0.896 62.095 61.300 -0.169 0.000 1.374 30 I CB -0.390 37.479 38.000 -0.218 0.000 1.057 30 I HN 0.119 nan 8.210 nan 0.000 0.413 31 V N 0.597 120.391 119.914 -0.199 0.000 2.343 31 V HA -0.301 3.819 4.120 0.000 0.000 0.247 31 V C 2.239 178.292 176.094 -0.068 0.000 1.051 31 V CA 2.041 64.232 62.300 -0.182 0.000 1.036 31 V CB -0.663 30.971 31.823 -0.315 0.000 0.654 31 V HN 0.314 nan 8.190 nan 0.000 0.451 32 F N -1.279 118.622 119.950 -0.083 0.000 2.113 32 F HA -0.176 4.351 4.527 0.000 0.000 0.297 32 F C 2.305 178.075 175.800 -0.051 0.000 1.103 32 F CA 0.703 58.666 58.000 -0.062 0.000 1.248 32 F CB -0.184 38.777 39.000 -0.065 0.000 0.999 32 F HN 0.138 nan 8.300 nan 0.000 0.475 33 L N 0.491 121.799 121.223 0.141 0.000 2.012 33 L HA -0.225 4.115 4.340 0.000 0.000 0.210 33 L C 2.177 179.074 176.870 0.045 0.000 1.073 33 L CA 1.777 56.654 54.840 0.062 0.000 0.748 33 L CB -1.047 41.024 42.059 0.020 0.000 0.891 33 L HN 0.122 nan 8.230 nan 0.000 0.431 34 I N -0.952 119.635 120.570 0.028 0.000 2.252 34 I HA -0.286 3.884 4.170 0.000 0.000 0.245 34 I C 2.560 178.694 176.117 0.029 0.000 1.102 34 I CA 1.355 62.666 61.300 0.018 0.000 1.385 34 I CB -0.337 37.660 38.000 -0.005 0.000 1.064 34 I HN 0.334 nan 8.210 nan 0.000 0.414 35 S N 0.394 116.123 115.700 0.047 0.000 2.383 35 S HA -0.170 4.300 4.470 0.000 0.000 0.227 35 S C 2.130 176.767 174.600 0.061 0.000 1.026 35 S CA 1.259 59.491 58.200 0.054 0.000 0.981 35 S CB -0.740 62.508 63.200 0.080 0.000 0.818 35 S HN 0.540 nan 8.310 nan 0.000 0.472 36 S N 1.967 117.711 115.700 0.073 0.000 2.406 36 S HA 0.069 4.539 4.470 0.000 0.000 0.228 36 S C 1.823 176.473 174.600 0.083 0.000 1.020 36 S CA 0.721 58.956 58.200 0.058 0.000 0.965 36 S CB -0.772 62.442 63.200 0.023 0.000 0.798 36 S HN 0.415 nan 8.310 nan 0.000 0.488 37 L N 1.949 123.218 121.223 0.075 0.000 2.046 37 L HA 0.065 4.405 4.340 0.000 0.000 0.208 37 L C 2.422 179.359 176.870 0.112 0.000 1.077 37 L CA 1.463 56.368 54.840 0.109 0.000 0.747 37 L CB -0.760 41.342 42.059 0.071 0.000 0.896 37 L HN 0.217 nan 8.230 nan 0.000 0.432 38 V N -0.505 119.440 119.914 0.051 0.000 2.358 38 V HA -0.246 3.874 4.120 0.000 0.000 0.246 38 V C 2.486 178.588 176.094 0.012 0.000 1.047 38 V CA 1.692 63.997 62.300 0.009 0.000 1.035 38 V CB -0.549 31.263 31.823 -0.018 0.000 0.658 38 V HN 0.524 nan 8.190 nan 0.000 0.452 39 L N -0.617 120.630 121.223 0.039 0.000 2.046 39 L HA -0.177 4.163 4.340 0.000 0.000 0.208 39 L C 2.282 179.182 176.870 0.050 0.000 1.077 39 L CA 2.112 56.972 54.840 0.033 0.000 0.747 39 L CB -0.903 41.181 42.059 0.043 0.000 0.896 39 L HN 0.483 nan 8.230 nan 0.000 0.432 40 Y N 0.087 120.379 120.300 -0.015 0.000 2.114 40 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 40 Y C 2.337 178.231 175.900 -0.010 0.000 1.143 40 Y CA 2.041 60.134 58.100 -0.012 0.000 1.135 40 Y CB -0.450 38.005 38.460 -0.009 0.000 0.980 40 Y HN 0.205 nan 8.280 nan 0.000 0.499 41 I N -0.124 120.332 120.570 -0.190 0.000 2.264 41 I HA -0.345 3.825 4.170 0.000 0.000 0.248 41 I C 2.414 178.395 176.117 -0.226 0.000 1.111 41 I CA 1.501 62.642 61.300 -0.266 0.000 1.382 41 I CB -0.408 37.543 38.000 -0.082 0.000 1.060 41 I HN 0.289 nan 8.210 nan 0.000 0.418 42 I N 0.503 120.987 120.570 -0.144 0.000 2.163 42 I HA -0.330 3.840 4.170 0.000 0.000 0.243 42 I C 2.810 178.849 176.117 -0.131 0.000 1.085 42 I CA 1.935 63.169 61.300 -0.110 0.000 1.347 42 I CB -0.378 37.580 38.000 -0.069 0.000 1.044 42 I HN 0.350 nan 8.210 nan 0.000 0.408 43 S N 1.045 116.652 115.700 -0.154 0.000 2.399 43 S HA -0.193 4.277 4.470 0.000 0.000 0.231 43 S C 2.007 176.490 174.600 -0.196 0.000 1.022 43 S CA 0.930 59.047 58.200 -0.140 0.000 0.983 43 S CB -0.723 62.422 63.200 -0.092 0.000 0.803 43 S HN 0.371 nan 8.310 nan 0.000 0.480 44 L N 1.113 122.123 121.223 -0.355 0.000 2.056 44 L HA 0.094 4.434 4.340 0.000 0.000 0.207 44 L C 2.458 179.228 176.870 -0.166 0.000 1.078 44 L CA 1.774 56.419 54.840 -0.326 0.000 0.749 44 L CB -0.671 41.078 42.059 -0.516 0.000 0.901 44 L HN 0.244 nan 8.230 nan 0.000 0.433 45 M N -1.045 118.468 119.600 -0.145 0.000 2.296 45 M HA -0.109 4.371 4.480 0.000 0.000 0.265 45 M C 2.005 178.269 176.300 -0.060 0.000 1.064 45 M CA 1.404 56.655 55.300 -0.082 0.000 1.109 45 M CB -0.903 31.653 32.600 -0.073 0.000 1.396 45 M HN 0.292 nan 8.290 nan 0.000 0.430 46 L N -0.182 121.000 121.223 -0.068 0.000 2.592 46 L HA 0.040 4.380 4.340 0.000 0.000 0.227 46 L C 1.150 177.998 176.870 -0.037 0.000 1.127 46 L CA 0.407 55.219 54.840 -0.047 0.000 0.884 46 L CB -0.558 41.473 42.059 -0.046 0.000 1.065 46 L HN 0.316 nan 8.230 nan 0.000 0.457 47 T N -4.330 110.199 114.554 -0.042 0.000 3.269 47 T HA 0.169 4.519 4.350 0.000 0.000 0.269 47 T C 0.273 174.963 174.700 -0.017 0.000 0.993 47 T CA -0.299 61.784 62.100 -0.028 0.000 0.909 47 T CB 0.231 69.081 68.868 -0.029 0.000 1.115 47 T HN 0.009 nan 8.240 nan 0.000 0.543 48 T N 0.289 114.835 114.554 -0.014 0.000 2.933 48 T HA 0.412 4.762 4.350 0.000 0.000 0.305 48 T C 0.307 175.007 174.700 0.000 0.000 1.092 48 T CA -0.738 61.359 62.100 -0.004 0.000 1.008 48 T CB 1.478 70.346 68.868 -0.001 0.000 1.102 48 T HN -0.120 nan 8.240 nan 0.000 0.469 49 K N 2.790 123.192 120.400 0.003 0.000 2.400 49 K HA 0.263 4.583 4.320 0.000 0.000 0.194 49 K C 0.739 177.344 176.600 0.009 0.000 1.033 49 K CA 0.133 56.423 56.287 0.005 0.000 1.021 49 K CB -0.104 32.399 32.500 0.004 0.000 0.808 49 K HN 0.577 nan 8.250 nan 0.000 0.505 50 L N 1.996 123.226 121.223 0.012 0.000 2.456 50 L HA 0.040 4.380 4.340 0.000 0.000 0.272 50 L C 0.781 177.668 176.870 0.029 0.000 1.189 50 L CA 0.132 54.983 54.840 0.018 0.000 0.846 50 L CB 0.580 42.650 42.059 0.019 0.000 1.111 50 L HN 0.106 nan 8.230 nan 0.000 0.475 51 T N -1.269 113.308 114.554 0.039 0.000 2.901 51 T HA 0.450 4.800 4.350 0.000 0.000 0.293 51 T C -0.863 173.908 174.700 0.119 0.000 1.084 51 T CA -0.742 61.397 62.100 0.064 0.000 1.008 51 T CB 1.818 70.715 68.868 0.048 0.000 1.170 51 T HN 0.758 nan 8.240 nan 0.000 0.509 52 H N 0.658 119.731 119.070 0.005 0.000 3.093 52 H HA 0.335 4.891 4.556 0.000 0.000 0.311 52 H C 0.278 175.610 175.328 0.008 0.000 1.294 52 H CA -0.429 55.623 56.048 0.007 0.000 1.628 52 H CB 0.961 30.728 29.762 0.009 0.000 1.874 52 H HN 0.899 nan 8.280 nan 0.000 0.574 53 T N 0.442 115.114 114.554 0.197 0.000 3.069 53 T HA 0.104 4.454 4.350 0.000 0.000 0.252 53 T C 1.030 175.773 174.700 0.072 0.000 1.053 53 T CA 0.249 62.397 62.100 0.079 0.000 0.964 53 T CB 0.171 69.071 68.868 0.053 0.000 1.005 53 T HN 0.411 nan 8.240 nan 0.000 0.532 54 S N 1.431 117.233 115.700 0.171 0.000 2.634 54 S HA 0.326 4.796 4.470 0.000 0.000 0.261 54 S C 0.233 174.857 174.600 0.039 0.000 1.271 54 S CA -0.537 57.733 58.200 0.117 0.000 0.985 54 S CB -0.004 63.293 63.200 0.162 0.000 0.968 54 S HN 0.242 nan 8.310 nan 0.000 0.568 55 T N 2.394 116.969 114.554 0.035 0.000 2.871 55 T HA 0.176 4.526 4.350 0.000 0.000 0.296 55 T C -0.009 174.684 174.700 -0.011 0.000 0.998 55 T CA 0.577 62.678 62.100 0.003 0.000 1.162 55 T CB -0.461 68.416 68.868 0.014 0.000 0.947 55 T HN 0.471 nan 8.240 nan 0.000 0.536 56 M N 3.035 122.597 119.600 -0.063 0.000 2.268 56 M HA 0.297 4.777 4.480 0.000 0.000 0.344 56 M C -0.017 176.265 176.300 -0.029 0.000 1.106 56 M CA -0.837 54.418 55.300 -0.076 0.000 1.010 56 M CB 1.484 33.994 32.600 -0.150 0.000 1.649 56 M HN 0.495 nan 8.290 nan 0.000 0.443 57 D N 1.478 121.868 120.400 -0.016 0.000 2.304 57 D HA 0.413 5.053 4.640 0.000 0.000 0.250 57 D C 0.258 176.532 176.300 -0.044 0.000 1.107 57 D CA 0.174 54.161 54.000 -0.022 0.000 0.885 57 D CB 1.406 42.196 40.800 -0.017 0.000 1.192 57 D HN 0.676 nan 8.370 nan 0.000 0.436 58 A N 3.156 125.948 122.820 -0.048 0.000 2.108 58 A HA 0.029 4.349 4.320 0.000 0.000 0.206 58 A C 1.161 178.665 177.584 -0.134 0.000 1.212 58 A CA -0.004 51.983 52.037 -0.083 0.000 0.843 58 A CB -0.139 18.847 19.000 -0.024 0.000 0.902 58 A HN 0.513 nan 8.150 nan 0.000 0.477 59 Q N 1.272 121.017 119.800 -0.092 0.000 2.962 59 Q HA 0.214 4.554 4.340 0.000 0.000 0.251 59 Q C -0.020 175.912 176.000 -0.114 0.000 1.380 59 Q CA 1.159 56.904 55.803 -0.095 0.000 0.926 59 Q CB -0.573 28.132 28.738 -0.055 0.000 1.704 59 Q HN 0.724 nan 8.270 nan 0.000 0.563 60 E N -0.949 119.146 120.200 -0.175 0.000 1.964 60 E HA -0.025 4.325 4.350 0.000 0.000 0.242 60 E C 0.648 177.095 176.600 -0.255 0.000 1.079 60 E CA 0.307 56.607 56.400 -0.167 0.000 1.600 60 E CB -0.589 29.037 29.700 -0.122 0.000 3.831 60 E HN 0.089 nan 8.360 nan 0.000 0.963 61 V N 1.570 121.249 119.914 -0.391 0.000 2.951 61 V HA -0.006 4.114 4.120 0.000 0.000 0.255 61 V C 1.406 176.848 176.094 -1.088 0.000 1.088 61 V CA 1.776 63.687 62.300 -0.649 0.000 1.109 61 V CB -0.030 31.358 31.823 -0.726 0.000 0.724 61 V HN 0.291 nan 8.190 nan 0.000 0.471 62 E N -0.537 119.145 120.200 -0.863 0.000 2.358 62 E HA -0.117 4.233 4.350 0.000 0.000 0.195 62 E C 2.037 178.421 176.600 -0.360 0.000 1.010 62 E CA 1.360 57.296 56.400 -0.773 0.000 0.856 62 E CB -0.036 29.473 29.700 -0.319 0.000 0.795 62 E HN 0.596 nan 8.360 nan 0.000 0.504 63 T N 1.524 115.917 114.554 -0.268 0.000 2.812 63 T HA -0.072 4.277 4.350 0.000 0.000 0.264 63 T C 2.052 176.701 174.700 -0.084 0.000 1.042 63 T CA 0.660 62.684 62.100 -0.125 0.000 1.140 63 T CB -0.086 68.721 68.868 -0.102 0.000 0.870 63 T HN 0.102 nan 8.240 nan 0.000 0.445 64 I N 0.581 121.072 120.570 -0.131 0.000 2.127 64 I HA -0.165 4.005 4.170 0.000 0.000 0.241 64 I C 2.033 178.219 176.117 0.116 0.000 1.075 64 I CA 1.409 62.694 61.300 -0.024 0.000 1.334 64 I CB -0.367 37.608 38.000 -0.042 0.000 1.040 64 I HN 0.519 nan 8.210 nan 0.000 0.405 65 W N 0.254 121.560 121.300 0.011 0.000 3.468 65 W HA 0.272 4.932 4.660 0.000 0.000 0.352 65 W C 1.043 177.569 176.519 0.010 0.000 1.212 65 W CA -0.199 57.153 57.345 0.011 0.000 1.770 65 W CB -1.169 28.297 29.460 0.010 0.000 1.005 65 W HN -0.204 nan 8.180 nan 0.000 0.766 66 T N -0.069 114.618 114.554 0.222 0.000 3.176 66 T HA 0.068 4.418 4.350 0.000 0.000 0.259 66 T C 1.732 176.489 174.700 0.095 0.000 0.978 66 T CA 0.343 62.531 62.100 0.147 0.000 1.050 66 T CB 0.083 69.010 68.868 0.098 0.000 1.136 66 T HN -0.084 nan 8.240 nan 0.000 0.465 67 I N 1.790 122.403 120.570 0.071 0.000 2.252 67 I HA 0.014 4.184 4.170 0.000 0.000 0.245 67 I C 2.248 178.402 176.117 0.062 0.000 1.102 67 I CA 1.150 62.482 61.300 0.053 0.000 1.385 67 I CB -1.169 36.851 38.000 0.033 0.000 1.064 67 I HN 0.209 nan 8.210 nan 0.000 0.414 68 L N 0.955 122.225 121.223 0.078 0.000 1.970 68 L HA -0.168 4.172 4.340 0.000 0.000 0.212 68 L C -0.301 176.611 176.870 0.070 0.000 1.071 68 L CA 2.460 57.345 54.840 0.076 0.000 0.751 68 L CB -1.667 40.450 42.059 0.096 0.000 0.889 68 L HN 0.127 nan 8.230 nan 0.000 0.432 69 P HA -0.166 nan 4.420 nan 0.000 0.218 69 P C 1.328 178.662 177.300 0.057 0.000 1.148 69 P CA 1.693 64.830 63.100 0.062 0.000 0.822 69 P CB -0.078 31.662 31.700 0.066 0.000 0.784 70 A N -0.638 122.218 122.820 0.060 0.000 1.902 70 A HA -0.186 4.134 4.320 0.000 0.000 0.217 70 A C 2.183 179.798 177.584 0.052 0.000 1.181 70 A CA 1.451 53.520 52.037 0.053 0.000 0.623 70 A CB -1.585 17.444 19.000 0.049 0.000 0.818 70 A HN 0.110 nan 8.150 nan 0.000 0.443 71 I N -0.378 120.223 120.570 0.051 0.000 2.179 71 I HA -0.254 3.916 4.170 0.000 0.000 0.242 71 I C 2.287 178.439 176.117 0.059 0.000 1.088 71 I CA 1.341 62.672 61.300 0.051 0.000 1.357 71 I CB -0.338 37.691 38.000 0.047 0.000 1.051 71 I HN 0.301 nan 8.210 nan 0.000 0.409 72 I N 0.530 121.133 120.570 0.055 0.000 2.208 72 I HA -0.308 3.862 4.170 0.000 0.000 0.245 72 I C 2.426 178.585 176.117 0.070 0.000 1.097 72 I CA 1.456 62.789 61.300 0.054 0.000 1.363 72 I CB -0.293 37.727 38.000 0.033 0.000 1.051 72 I HN 0.217 nan 8.210 nan 0.000 0.413 73 L N 0.202 121.464 121.223 0.065 0.000 2.083 73 L HA -0.197 4.143 4.340 0.000 0.000 0.209 73 L C 2.467 179.392 176.870 0.092 0.000 1.083 73 L CA 1.364 56.249 54.840 0.075 0.000 0.752 73 L CB -0.398 41.698 42.059 0.061 0.000 0.899 73 L HN 0.228 nan 8.230 nan 0.000 0.433 74 I N -0.824 119.794 120.570 0.080 0.000 2.315 74 I HA -0.260 3.910 4.170 0.000 0.000 0.248 74 I C 2.124 178.302 176.117 0.102 0.000 1.117 74 I CA 0.752 62.098 61.300 0.078 0.000 1.404 74 I CB -0.109 37.926 38.000 0.058 0.000 1.071 74 I HN 0.174 nan 8.210 nan 0.000 0.419 75 L N 0.146 121.443 121.223 0.124 0.000 2.362 75 L HA -0.112 4.228 4.340 0.000 0.000 0.219 75 L C 2.120 179.173 176.870 0.304 0.000 1.134 75 L CA 1.722 56.669 54.840 0.178 0.000 0.807 75 L CB -0.551 41.615 42.059 0.179 0.000 0.927 75 L HN 0.219 nan 8.230 nan 0.000 0.447 76 I N -1.875 118.865 120.570 0.282 0.000 2.556 76 I HA -0.066 4.104 4.170 0.000 0.000 0.251 76 I C 2.450 178.759 176.117 0.320 0.000 1.105 76 I CA 0.751 62.287 61.300 0.394 0.000 1.436 76 I CB -0.360 37.808 38.000 0.279 0.000 1.139 76 I HN 0.111 nan 8.210 nan 0.000 0.438 77 A N 1.182 124.112 122.820 0.183 0.000 1.940 77 A HA -0.179 4.141 4.320 0.000 0.000 0.219 77 A C 2.151 179.764 177.584 0.049 0.000 1.176 77 A CA 1.414 53.513 52.037 0.103 0.000 0.631 77 A CB -0.636 18.412 19.000 0.080 0.000 0.814 77 A HN 0.249 nan 8.150 nan 0.000 0.446 78 L N 0.281 121.537 121.223 0.055 0.000 1.956 78 L HA -0.135 4.205 4.340 0.000 0.000 0.216 78 L C -0.108 176.746 176.870 -0.026 0.000 1.073 78 L CA 2.667 57.516 54.840 0.016 0.000 0.762 78 L CB -1.919 40.152 42.059 0.020 0.000 0.889 78 L HN 0.292 nan 8.230 nan 0.000 0.433 79 P HA -0.108 nan 4.420 nan 0.000 0.221 79 P C 1.899 179.008 177.300 -0.318 0.000 1.150 79 P CA 1.398 64.436 63.100 -0.103 0.000 0.800 79 P CB 0.116 31.796 31.700 -0.034 0.000 0.787 80 S N -0.227 115.201 115.700 -0.453 0.000 2.368 80 S HA -0.074 4.396 4.470 0.000 0.000 0.225 80 S C 1.991 176.387 174.600 -0.341 0.000 1.030 80 S CA 0.887 58.636 58.200 -0.751 0.000 0.999 80 S CB -0.878 62.041 63.200 -0.470 0.000 0.844 80 S HN 0.036 nan 8.310 nan 0.000 0.459 81 L N 0.935 122.077 121.223 -0.136 0.000 2.179 81 L HA 0.078 4.418 4.340 0.000 0.000 0.208 81 L C 2.819 179.752 176.870 0.105 0.000 1.096 81 L CA 1.002 55.853 54.840 0.019 0.000 0.779 81 L CB -0.495 41.631 42.059 0.112 0.000 0.922 81 L HN 0.342 nan 8.230 nan 0.000 0.443 82 R N 1.179 121.684 120.500 0.009 0.000 2.081 82 R HA -0.157 4.183 4.340 0.000 0.000 0.235 82 R C 2.241 178.542 176.300 0.001 0.000 1.131 82 R CA 1.547 57.660 56.100 0.022 0.000 0.960 82 R CB -0.211 30.073 30.300 -0.026 0.000 0.856 82 R HN 0.287 nan 8.270 nan 0.000 0.436 83 I N 0.946 121.459 120.570 -0.095 0.000 2.252 83 I HA -0.264 3.906 4.170 0.000 0.000 0.245 83 I C 2.385 178.434 176.117 -0.113 0.000 1.102 83 I CA 0.602 61.833 61.300 -0.115 0.000 1.385 83 I CB -0.279 37.600 38.000 -0.201 0.000 1.064 83 I HN 0.243 nan 8.210 nan 0.000 0.414 84 L N 0.381 121.512 121.223 -0.153 0.000 2.012 84 L HA -0.263 4.077 4.340 0.000 0.000 0.210 84 L C 2.388 179.089 176.870 -0.282 0.000 1.073 84 L CA 2.091 56.792 54.840 -0.233 0.000 0.748 84 L CB -0.766 41.110 42.059 -0.305 0.000 0.891 84 L HN 0.139 nan 8.230 nan 0.000 0.431 85 Y N -1.535 118.723 120.300 -0.070 0.000 2.314 85 Y HA -0.214 4.336 4.550 0.000 0.000 0.293 85 Y C 2.594 178.465 175.900 -0.048 0.000 1.129 85 Y CA 1.645 59.713 58.100 -0.053 0.000 1.201 85 Y CB -0.258 38.173 38.460 -0.048 0.000 0.999 85 Y HN 0.224 nan 8.280 nan 0.000 0.541 86 M N -0.453 119.185 119.600 0.063 0.000 2.117 86 M HA -0.282 4.198 4.480 0.000 0.000 0.262 86 M C 1.893 178.184 176.300 -0.015 0.000 1.065 86 M CA 1.797 57.109 55.300 0.020 0.000 1.114 86 M CB -0.115 32.484 32.600 -0.002 0.000 1.361 86 M HN 0.291 nan 8.290 nan 0.000 0.408 87 M N -0.920 118.650 119.600 -0.049 0.000 2.358 87 M HA -0.180 4.300 4.480 0.000 0.000 0.264 87 M C 1.057 177.323 176.300 -0.057 0.000 1.064 87 M CA 1.392 56.656 55.300 -0.061 0.000 1.093 87 M CB -0.639 31.910 32.600 -0.086 0.000 1.401 87 M HN 0.271 nan 8.290 nan 0.000 0.440 88 D N 0.437 120.803 120.400 -0.057 0.000 2.350 88 D HA 0.018 4.658 4.640 0.000 0.000 0.213 88 D C 0.015 176.314 176.300 -0.002 0.000 1.031 88 D CA 0.059 54.033 54.000 -0.042 0.000 0.861 88 D CB 0.376 41.133 40.800 -0.073 0.000 0.926 88 D HN 0.244 nan 8.370 nan 0.000 0.520 89 E N 0.351 120.557 120.200 0.010 0.000 2.534 89 E HA -0.013 4.337 4.350 0.000 0.000 0.264 89 E C 0.110 176.711 176.600 0.002 0.000 0.981 89 E CA 0.182 56.591 56.400 0.015 0.000 0.948 89 E CB 0.891 30.597 29.700 0.010 0.000 0.934 89 E HN 0.315 nan 8.360 nan 0.000 0.459 90 I N 3.527 124.100 120.570 0.005 0.000 2.533 90 I HA -0.067 4.103 4.170 0.000 0.000 0.284 90 I C 1.302 177.416 176.117 -0.004 0.000 1.109 90 I CA 0.364 61.663 61.300 -0.002 0.000 1.412 90 I CB 0.180 38.180 38.000 0.001 0.000 1.396 90 I HN 0.586 nan 8.210 nan 0.000 0.543 91 N N 4.823 123.518 118.700 -0.009 0.000 2.211 91 N HA 0.033 4.773 4.740 0.000 0.000 0.216 91 N C -0.417 175.089 175.510 -0.008 0.000 1.240 91 N CA -0.310 52.735 53.050 -0.009 0.000 0.895 91 N CB 0.377 38.855 38.487 -0.014 0.000 1.102 91 N HN 0.553 nan 8.380 nan 0.000 0.498 92 N N 2.731 121.426 118.700 -0.009 0.000 2.441 92 N HA -0.063 4.677 4.740 0.000 0.000 0.292 92 N C -2.561 172.945 175.510 -0.006 0.000 1.378 92 N CA 0.442 53.488 53.050 -0.006 0.000 0.651 92 N CB -0.159 38.328 38.487 0.000 0.000 0.926 92 N HN 0.393 nan 8.380 nan 0.000 0.517 93 P HA 0.159 nan 4.420 nan 0.000 0.272 93 P C 0.187 177.488 177.300 0.002 0.000 1.230 93 P CA -0.219 62.872 63.100 -0.015 0.000 0.788 93 P CB 0.710 32.391 31.700 -0.031 0.000 0.949 94 S N -0.224 115.482 115.700 0.010 0.000 2.511 94 S HA 0.207 4.677 4.470 0.000 0.000 0.214 94 S C 0.537 175.172 174.600 0.060 0.000 0.997 94 S CA -0.026 58.201 58.200 0.045 0.000 0.908 94 S CB -0.191 63.042 63.200 0.056 0.000 0.803 94 S HN 0.461 nan 8.310 nan 0.000 0.504 95 L N 0.797 122.031 121.223 0.019 0.000 2.466 95 L HA 0.628 4.968 4.340 0.000 0.000 0.258 95 L C -1.658 175.190 176.870 -0.037 0.000 0.973 95 L CA 0.042 54.895 54.840 0.022 0.000 0.826 95 L CB 2.107 44.199 42.059 0.055 0.000 1.372 95 L HN -0.159 nan 8.230 nan 0.000 0.409 96 T N 3.382 117.904 114.554 -0.054 0.000 2.812 96 T HA 0.763 5.113 4.350 0.000 0.000 0.282 96 T C -1.149 173.467 174.700 -0.139 0.000 0.990 96 T CA -0.382 61.659 62.100 -0.099 0.000 0.960 96 T CB 1.530 70.341 68.868 -0.095 0.000 0.948 96 T HN 0.427 nan 8.240 nan 0.000 0.438 97 V N 3.758 123.538 119.914 -0.223 0.000 2.735 97 V HA 0.556 4.676 4.120 0.000 0.000 0.310 97 V C -0.272 175.637 176.094 -0.307 0.000 1.061 97 V CA -1.047 61.036 62.300 -0.361 0.000 0.913 97 V CB 2.225 33.706 31.823 -0.569 0.000 1.005 97 V HN 0.708 nan 8.190 nan 0.000 0.428 98 K N 1.211 121.448 120.400 -0.271 0.000 2.208 98 K HA 0.767 5.087 4.320 0.000 0.000 0.247 98 K C -0.683 175.751 176.600 -0.276 0.000 0.953 98 K CA -0.528 55.610 56.287 -0.248 0.000 0.837 98 K CB 2.093 34.491 32.500 -0.170 0.000 1.131 98 K HN 0.729 nan 8.250 nan 0.000 0.431 99 T N 2.120 116.456 114.554 -0.362 0.000 2.921 99 T HA 0.480 4.830 4.350 0.000 0.000 0.297 99 T C -1.333 173.191 174.700 -0.292 0.000 1.013 99 T CA -0.829 60.986 62.100 -0.475 0.000 0.990 99 T CB 0.626 69.037 68.868 -0.762 0.000 1.023 99 T HN 0.300 nan 8.240 nan 0.000 0.447 100 M N 3.626 123.072 119.600 -0.258 0.000 2.294 100 M HA 0.456 4.936 4.480 0.000 0.000 0.335 100 M C 0.732 176.757 176.300 -0.459 0.000 1.079 100 M CA -0.644 54.478 55.300 -0.296 0.000 0.982 100 M CB 1.069 33.484 32.600 -0.308 0.000 1.651 100 M HN 0.791 nan 8.290 nan 0.000 0.437 101 G N 2.937 111.393 108.800 -0.573 0.000 2.420 101 G HA2 0.584 4.544 3.960 0.000 0.000 0.284 101 G HA3 0.584 4.544 3.960 0.000 0.000 0.284 101 G C -0.579 173.444 174.900 -1.463 0.000 1.177 101 G CA -0.176 44.197 45.100 -1.212 0.000 0.841 101 G HN 0.777 nan 8.290 nan 0.000 0.527 102 H N 0.039 118.249 119.070 -1.435 0.000 3.008 102 H HA 0.271 4.827 4.556 0.000 0.000 0.354 102 H C -0.780 173.915 175.328 -1.054 0.000 1.252 102 H CA -0.620 54.782 56.048 -1.076 0.000 1.117 102 H CB 1.868 30.802 29.762 -1.381 0.000 1.857 102 H HN 0.420 nan 8.280 nan 0.000 0.547 103 Q N 1.283 120.678 119.800 -0.676 0.000 2.406 103 Q HA 0.145 4.485 4.340 0.000 0.000 0.242 103 Q C -0.820 174.821 176.000 -0.600 0.000 1.036 103 Q CA -0.085 54.950 55.803 -1.280 0.000 0.904 103 Q CB 1.046 28.740 28.738 -1.740 0.000 1.244 103 Q HN 0.342 nan 8.270 nan 0.000 0.478 104 W N 5.220 126.628 121.300 0.180 0.000 2.533 104 W HA 0.241 4.901 4.660 0.000 0.000 0.291 104 W C -0.976 175.566 176.519 0.038 0.000 1.013 104 W CA -0.639 56.726 57.345 0.033 0.000 1.436 104 W CB 0.612 30.174 29.460 0.170 0.000 1.291 104 W HN 0.574 nan 8.180 nan 0.000 0.396 105 Y N -0.527 119.608 120.300 -0.276 0.000 2.814 105 Y HA 0.626 5.176 4.550 -0.000 0.000 0.348 105 Y C -1.890 173.727 175.900 -0.471 0.000 1.245 105 Y CA -2.456 55.423 58.100 -0.368 0.000 1.086 105 Y CB 0.549 38.504 38.460 -0.842 0.000 1.373 105 Y HN 0.048 nan 8.280 nan 0.000 0.451 106 W N 1.680 122.967 121.300 -0.022 0.000 2.627 106 W HA 0.754 5.414 4.660 0.000 0.000 0.339 106 W C -0.627 175.826 176.519 -0.110 0.000 1.058 106 W CA -0.580 56.672 57.345 -0.155 0.000 1.223 106 W CB 2.374 31.787 29.460 -0.077 0.000 1.389 106 W HN 0.706 nan 8.180 nan 0.000 0.541 107 S N 1.144 116.814 115.700 -0.050 0.000 2.532 107 S HA 0.733 5.203 4.470 0.000 0.000 0.301 107 S C -1.449 172.826 174.600 -0.542 0.000 1.083 107 S CA -0.790 57.368 58.200 -0.070 0.000 1.025 107 S CB 1.303 64.598 63.200 0.159 0.000 1.056 107 S HN 0.374 nan 8.310 nan 0.000 0.494 108 Y N 0.081 120.254 120.300 -0.211 0.000 2.524 108 Y HA 0.597 5.147 4.550 0.000 0.000 0.344 108 Y C 0.111 175.859 175.900 -0.255 0.000 1.012 108 Y CA -0.852 57.049 58.100 -0.331 0.000 1.068 108 Y CB 2.042 40.210 38.460 -0.487 0.000 1.249 108 Y HN 0.710 nan 8.280 nan 0.000 0.468 109 E N 1.955 122.147 120.200 -0.014 0.000 2.260 109 E HA 0.291 4.641 4.350 0.000 0.000 0.266 109 E C -1.950 174.704 176.600 0.089 0.000 0.887 109 E CA -0.734 55.712 56.400 0.077 0.000 0.777 109 E CB 1.793 31.495 29.700 0.003 0.000 1.205 109 E HN 0.574 nan 8.360 nan 0.000 0.414 110 Y N 1.417 121.781 120.300 0.107 0.000 2.712 110 Y HA 0.187 4.737 4.550 -0.000 0.000 0.328 110 Y C 0.837 176.780 175.900 0.071 0.000 0.995 110 Y CA -0.686 57.496 58.100 0.137 0.000 1.283 110 Y CB 1.301 39.926 38.460 0.276 0.000 1.092 110 Y HN 0.491 nan 8.280 nan 0.000 0.519 111 T N -3.357 111.272 114.554 0.126 0.000 3.266 111 T HA 0.096 4.446 4.350 0.000 0.000 0.278 111 T C 0.601 175.286 174.700 -0.024 0.000 1.010 111 T CA -0.355 61.781 62.100 0.060 0.000 0.909 111 T CB 0.025 68.916 68.868 0.038 0.000 1.122 111 T HN 0.326 nan 8.240 nan 0.000 0.536 112 D N 1.282 121.615 120.400 -0.112 0.000 2.097 112 D HA -0.017 4.623 4.640 0.000 0.000 0.197 112 D C 0.852 176.922 176.300 -0.383 0.000 0.984 112 D CA 1.597 55.386 54.000 -0.353 0.000 0.826 112 D CB 0.092 40.496 40.800 -0.660 0.000 0.973 112 D HN 0.580 nan 8.370 nan 0.000 0.460 113 Y N -0.190 120.155 120.300 0.075 0.000 2.697 113 Y HA 0.270 4.820 4.550 -0.000 0.000 0.268 113 Y C 1.122 177.040 175.900 0.030 0.000 1.092 113 Y CA -0.295 57.832 58.100 0.044 0.000 1.304 113 Y CB 0.018 38.499 38.460 0.035 0.000 1.446 113 Y HN -0.303 nan 8.280 nan 0.000 0.491 114 E N 1.026 121.351 120.200 0.207 0.000 2.250 114 E HA 0.189 4.539 4.350 0.000 0.000 0.265 114 E C -1.139 175.512 176.600 0.086 0.000 1.033 114 E CA -0.345 56.119 56.400 0.106 0.000 0.888 114 E CB 1.039 30.772 29.700 0.056 0.000 1.151 114 E HN 0.128 nan 8.360 nan 0.000 0.412 115 D N 1.186 121.624 120.400 0.062 0.000 2.639 115 D HA 0.176 4.816 4.640 0.000 0.000 0.233 115 D C -0.773 175.576 176.300 0.082 0.000 1.161 115 D CA -0.288 53.754 54.000 0.069 0.000 1.003 115 D CB -0.111 40.721 40.800 0.053 0.000 1.034 115 D HN -0.023 nan 8.370 nan 0.000 0.514 116 L N 2.019 123.310 121.223 0.114 0.000 2.292 116 L HA 0.650 4.990 4.340 0.000 0.000 0.284 116 L C -0.366 176.652 176.870 0.246 0.000 1.065 116 L CA -0.213 54.714 54.840 0.144 0.000 0.806 116 L CB 0.890 42.989 42.059 0.066 0.000 1.175 116 L HN 0.216 nan 8.230 nan 0.000 0.431 117 S N 4.088 119.950 115.700 0.270 0.000 2.543 117 S HA 0.858 5.328 4.470 0.000 0.000 0.274 117 S C -0.974 173.842 174.600 0.360 0.000 1.149 117 S CA -0.721 57.617 58.200 0.230 0.000 0.866 117 S CB 1.042 64.323 63.200 0.136 0.000 1.111 117 S HN 0.892 nan 8.310 nan 0.000 0.457 118 F N -1.048 119.085 119.950 0.305 0.000 2.713 118 F HA 0.793 5.320 4.527 -0.000 0.000 0.311 118 F C -1.452 174.547 175.800 0.332 0.000 1.141 118 F CA -1.008 57.163 58.000 0.285 0.000 0.939 118 F CB 0.256 39.437 39.000 0.302 0.000 1.325 118 F HN 0.429 nan 8.300 nan 0.000 0.453 119 D N 0.542 121.268 120.400 0.544 0.000 2.294 119 D HA 0.483 5.123 4.640 0.000 0.000 0.250 119 D C -1.009 175.661 176.300 0.617 0.000 1.058 119 D CA -0.311 53.955 54.000 0.444 0.000 0.950 119 D CB 1.880 42.817 40.800 0.228 0.000 1.158 119 D HN 0.584 nan 8.370 nan 0.000 0.453 120 S N 0.970 116.987 115.700 0.528 0.000 2.746 120 S HA 0.372 4.842 4.470 0.000 0.000 0.273 120 S C -1.562 173.279 174.600 0.401 0.000 1.172 120 S CA -0.581 57.967 58.200 0.579 0.000 1.116 120 S CB -0.305 63.381 63.200 0.810 0.000 1.057 120 S HN 0.245 nan 8.310 nan 0.000 0.483 121 Y N 2.591 123.088 120.300 0.328 0.000 2.457 121 Y HA 0.475 5.025 4.550 0.000 0.000 0.333 121 Y C 0.630 176.681 175.900 0.252 0.000 1.119 121 Y CA -0.950 57.314 58.100 0.274 0.000 1.143 121 Y CB 1.342 39.886 38.460 0.140 0.000 1.230 121 Y HN 0.544 nan 8.280 nan 0.000 0.469 122 M N 3.735 123.591 119.600 0.426 0.000 2.228 122 M HA 0.219 4.699 4.480 0.000 0.000 0.351 122 M C -0.969 175.476 176.300 0.242 0.000 1.233 122 M CA -0.282 55.208 55.300 0.317 0.000 1.129 122 M CB 0.263 33.051 32.600 0.313 0.000 1.604 122 M HN 0.448 nan 8.290 nan 0.000 0.457 123 I N 7.259 127.941 120.570 0.187 0.000 2.436 123 I HA 0.222 4.392 4.170 0.000 0.000 0.289 123 I C -2.026 174.145 176.117 0.089 0.000 1.083 123 I CA -2.056 59.318 61.300 0.124 0.000 1.372 123 I CB 0.017 38.080 38.000 0.106 0.000 1.408 123 I HN 0.484 nan 8.210 nan 0.000 0.516 124 P HA 0.052 nan 4.420 nan 0.000 0.266 124 P C 1.030 178.334 177.300 0.006 0.000 1.195 124 P CA 0.203 63.309 63.100 0.009 0.000 0.768 124 P CB 0.529 32.222 31.700 -0.012 0.000 0.838 125 T N 0.634 115.180 114.554 -0.013 0.000 2.737 125 T HA -0.191 4.159 4.350 0.000 0.000 0.269 125 T C 1.807 176.503 174.700 -0.006 0.000 1.040 125 T CA 2.151 64.248 62.100 -0.005 0.000 1.142 125 T CB -0.706 68.152 68.868 -0.016 0.000 0.861 125 T HN 0.611 nan 8.240 nan 0.000 0.456 126 S N 1.588 117.278 115.700 -0.017 0.000 2.442 126 S HA -0.099 4.371 4.470 0.000 0.000 0.236 126 S C 1.589 176.186 174.600 -0.006 0.000 1.007 126 S CA 0.929 59.121 58.200 -0.014 0.000 0.965 126 S CB -0.333 62.854 63.200 -0.022 0.000 0.773 126 S HN 0.637 nan 8.310 nan 0.000 0.504 127 E N 0.419 120.620 120.200 0.000 0.000 2.481 127 E HA 0.301 4.651 4.350 0.000 0.000 0.198 127 E C -0.335 176.275 176.600 0.017 0.000 1.027 127 E CA -0.334 56.071 56.400 0.008 0.000 0.900 127 E CB 0.138 29.843 29.700 0.009 0.000 0.993 127 E HN 0.522 nan 8.360 nan 0.000 0.482 128 L N 2.098 123.333 121.223 0.019 0.000 2.453 128 L HA 0.063 4.403 4.340 0.000 0.000 0.272 128 L C 0.422 177.303 176.870 0.019 0.000 1.182 128 L CA 0.256 55.111 54.840 0.025 0.000 0.858 128 L CB 0.339 42.413 42.059 0.024 0.000 1.120 128 L HN -0.140 nan 8.230 nan 0.000 0.474 129 K N 3.738 124.151 120.400 0.022 0.000 2.185 129 K HA 0.275 4.595 4.320 0.000 0.000 0.271 129 K C -2.278 174.330 176.600 0.014 0.000 1.013 129 K CA -1.613 54.684 56.287 0.017 0.000 0.943 129 K CB 0.287 32.799 32.500 0.020 0.000 0.998 129 K HN 0.265 nan 8.250 nan 0.000 0.468 130 P HA -0.100 nan 4.420 nan 0.000 0.260 130 P C 0.478 177.781 177.300 0.005 0.000 1.172 130 P CA 1.148 64.251 63.100 0.005 0.000 0.760 130 P CB 0.419 32.121 31.700 0.004 0.000 0.773 131 G N 1.835 110.636 108.800 0.002 0.000 2.195 131 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 131 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 131 G C 0.079 174.978 174.900 -0.002 0.000 0.984 131 G CA -0.371 44.728 45.100 -0.002 0.000 0.633 131 G HN 0.541 nan 8.290 nan 0.000 0.525 132 E N 0.038 120.241 120.200 0.006 0.000 2.343 132 E HA 0.523 4.873 4.350 0.000 0.000 0.269 132 E C 0.407 177.005 176.600 -0.003 0.000 1.047 132 E CA -0.588 55.820 56.400 0.014 0.000 0.874 132 E CB 0.984 30.705 29.700 0.035 0.000 1.033 132 E HN 0.325 nan 8.360 nan 0.000 0.409 133 L N 2.778 123.988 121.223 -0.022 0.000 2.313 133 L HA 0.267 4.607 4.340 0.000 0.000 0.282 133 L C 0.808 177.674 176.870 -0.007 0.000 1.092 133 L CA -0.233 54.574 54.840 -0.055 0.000 0.831 133 L CB 0.307 42.261 42.059 -0.176 0.000 1.159 133 L HN 0.321 nan 8.230 nan 0.000 0.442 134 R N 3.810 124.310 120.500 0.000 0.000 2.522 134 R HA 0.149 4.489 4.340 0.000 0.000 0.284 134 R C 0.726 177.060 176.300 0.056 0.000 1.032 134 R CA 0.082 56.200 56.100 0.031 0.000 1.049 134 R CB 0.262 30.576 30.300 0.024 0.000 0.956 134 R HN 0.766 nan 8.270 nan 0.000 0.422 135 L N 2.613 123.899 121.223 0.104 0.000 5.174 135 L HA -0.349 3.991 4.340 0.000 0.000 0.420 135 L C 0.746 177.715 176.870 0.165 0.000 0.973 135 L CA 0.763 55.705 54.840 0.169 0.000 1.381 135 L CB -1.217 40.950 42.059 0.181 0.000 1.819 135 L HN 0.724 nan 8.230 nan 0.000 0.645 136 L N -1.028 120.273 121.223 0.130 0.000 2.575 136 L HA 0.212 4.552 4.340 0.000 0.000 0.228 136 L C 1.203 178.276 176.870 0.337 0.000 1.075 136 L CA -0.001 54.954 54.840 0.191 0.000 0.867 136 L CB 0.182 42.242 42.059 0.002 0.000 1.097 136 L HN 0.127 nan 8.230 nan 0.000 0.485 137 E N 1.651 122.007 120.200 0.261 0.000 2.343 137 E HA 0.340 4.690 4.350 0.000 0.000 0.269 137 E C -0.383 176.353 176.600 0.226 0.000 1.047 137 E CA -0.056 56.505 56.400 0.269 0.000 0.874 137 E CB 2.254 32.065 29.700 0.184 0.000 1.033 137 E HN -0.064 nan 8.360 nan 0.000 0.409 138 V N -1.333 118.702 119.914 0.200 0.000 3.001 138 V HA 0.257 4.377 4.120 0.000 0.000 0.314 138 V C 0.687 176.890 176.094 0.181 0.000 1.099 138 V CA -0.847 61.587 62.300 0.223 0.000 0.989 138 V CB 1.786 33.766 31.823 0.260 0.000 1.040 138 V HN 0.557 nan 8.190 nan 0.000 0.434 139 D N 1.345 121.870 120.400 0.209 0.000 2.097 139 D HA -0.097 4.543 4.640 0.000 0.000 0.197 139 D C 0.386 176.759 176.300 0.122 0.000 0.984 139 D CA 1.247 55.339 54.000 0.154 0.000 0.826 139 D CB -0.429 40.466 40.800 0.158 0.000 0.973 139 D HN 0.543 nan 8.370 nan 0.000 0.460 140 N N 0.756 119.562 118.700 0.176 0.000 2.476 140 N HA 0.268 5.008 4.740 0.000 0.000 0.257 140 N C -0.464 175.130 175.510 0.139 0.000 0.970 140 N CA -0.415 52.686 53.050 0.084 0.000 0.938 140 N CB 1.799 40.325 38.487 0.065 0.000 1.144 140 N HN 0.115 nan 8.380 nan 0.000 0.500 141 R N 0.207 120.704 120.500 -0.004 0.000 2.577 141 R HA 0.399 4.739 4.340 0.000 0.000 0.269 141 R C -0.013 176.262 176.300 -0.041 0.000 1.084 141 R CA -0.645 55.433 56.100 -0.036 0.000 1.163 141 R CB 0.899 31.123 30.300 -0.127 0.000 1.100 141 R HN 0.165 nan 8.270 nan 0.000 0.547 142 V N 3.138 122.984 119.914 -0.113 0.000 2.299 142 V HA 0.077 4.197 4.120 0.000 0.000 0.255 142 V C 0.081 176.096 176.094 -0.131 0.000 1.100 142 V CA -0.414 61.812 62.300 -0.123 0.000 0.938 142 V CB 0.633 32.259 31.823 -0.328 0.000 1.139 142 V HN 0.425 nan 8.190 nan 0.000 0.490 143 V N 7.267 126.999 119.914 -0.304 0.000 2.521 143 V HA 0.318 4.438 4.120 0.000 0.000 0.286 143 V C 0.145 176.186 176.094 -0.089 0.000 1.034 143 V CA 0.236 62.260 62.300 -0.460 0.000 1.045 143 V CB 0.697 31.698 31.823 -1.370 0.000 0.974 143 V HN 0.614 nan 8.190 nan 0.000 0.480 144 L N 6.619 127.797 121.223 -0.075 0.000 2.424 144 L HA 0.563 4.903 4.340 0.000 0.000 0.258 144 L C -2.668 174.029 176.870 -0.288 0.000 0.995 144 L CA -1.881 52.825 54.840 -0.224 0.000 0.821 144 L CB 3.337 45.310 42.059 -0.144 0.000 1.383 144 L HN 0.374 nan 8.230 nan 0.000 0.410 145 P HA 0.191 nan 4.420 nan 0.000 0.286 145 P C -0.925 176.297 177.300 -0.131 0.000 1.269 145 P CA -0.532 62.408 63.100 -0.267 0.000 0.787 145 P CB 1.131 32.616 31.700 -0.359 0.000 0.920 146 M N 0.591 120.168 119.600 -0.039 0.000 2.202 146 M HA 0.269 4.749 4.480 0.000 0.000 0.316 146 M C 0.325 176.613 176.300 -0.020 0.000 1.138 146 M CA 0.177 55.462 55.300 -0.025 0.000 1.151 146 M CB -0.105 32.499 32.600 0.007 0.000 1.422 146 M HN 0.343 nan 8.290 nan 0.000 0.471 147 E N -0.394 119.792 120.200 -0.025 0.000 2.539 147 E HA -0.177 4.173 4.350 0.000 0.000 0.253 147 E C -1.132 175.458 176.600 -0.017 0.000 1.145 147 E CA 0.678 57.068 56.400 -0.017 0.000 0.738 147 E CB -1.318 28.383 29.700 0.001 0.000 1.308 147 E HN 0.623 nan 8.360 nan 0.000 0.409 148 M N -0.165 119.414 119.600 -0.035 0.000 2.457 148 M HA 0.242 4.722 4.480 0.000 0.000 0.300 148 M C -0.038 176.235 176.300 -0.046 0.000 1.141 148 M CA -0.595 54.685 55.300 -0.033 0.000 0.901 148 M CB 2.125 34.700 32.600 -0.043 0.000 1.687 148 M HN -0.231 nan 8.290 nan 0.000 0.449 149 T N 4.054 118.588 114.554 -0.033 0.000 2.727 149 T HA 0.525 4.875 4.350 0.000 0.000 0.295 149 T C 0.028 174.701 174.700 -0.045 0.000 0.915 149 T CA 0.020 62.097 62.100 -0.037 0.000 1.066 149 T CB -0.310 68.543 68.868 -0.025 0.000 0.891 149 T HN 0.379 nan 8.240 nan 0.000 0.516 150 I N 2.915 123.449 120.570 -0.061 0.000 2.493 150 I HA 0.470 4.640 4.170 0.000 0.000 0.298 150 I C 0.448 176.518 176.117 -0.078 0.000 0.998 150 I CA -1.019 60.235 61.300 -0.077 0.000 1.137 150 I CB 1.843 39.782 38.000 -0.103 0.000 1.310 150 I HN 0.343 nan 8.210 nan 0.000 0.445 151 R N 6.585 127.033 120.500 -0.087 0.000 2.255 151 R HA 0.504 4.844 4.340 0.000 0.000 0.326 151 R C -1.196 175.018 176.300 -0.144 0.000 0.986 151 R CA -0.612 55.430 56.100 -0.096 0.000 0.847 151 R CB 0.874 31.125 30.300 -0.082 0.000 1.111 151 R HN 0.523 nan 8.270 nan 0.000 0.452 152 M N 6.084 125.585 119.600 -0.165 0.000 2.180 152 M HA 0.350 4.830 4.480 0.000 0.000 0.350 152 M C -0.834 175.318 176.300 -0.246 0.000 1.125 152 M CA -0.683 54.456 55.300 -0.268 0.000 1.031 152 M CB 1.511 33.897 32.600 -0.357 0.000 1.623 152 M HN 0.553 nan 8.290 nan 0.000 0.451 153 L N 3.851 124.914 121.223 -0.266 0.000 2.322 153 L HA 0.702 5.042 4.340 0.000 0.000 0.281 153 L C -0.655 176.058 176.870 -0.262 0.000 1.014 153 L CA -0.891 53.824 54.840 -0.209 0.000 0.815 153 L CB 1.869 43.831 42.059 -0.160 0.000 1.247 153 L HN 0.332 nan 8.230 nan 0.000 0.421 154 V N 1.837 121.630 119.914 -0.202 0.000 2.604 154 V HA 0.733 4.853 4.120 0.000 0.000 0.305 154 V C -0.178 175.862 176.094 -0.090 0.000 1.043 154 V CA -0.323 61.869 62.300 -0.180 0.000 0.888 154 V CB 1.777 33.526 31.823 -0.123 0.000 0.995 154 V HN 0.857 nan 8.190 nan 0.000 0.429 155 S N 2.220 117.873 115.700 -0.079 0.000 2.757 155 S HA 0.832 5.302 4.470 0.000 0.000 0.285 155 S C -1.116 173.427 174.600 -0.095 0.000 1.196 155 S CA 0.023 58.180 58.200 -0.072 0.000 0.856 155 S CB 2.062 65.205 63.200 -0.096 0.000 1.212 155 S HN 1.120 nan 8.310 nan 0.000 0.516 156 S N -0.416 115.206 115.700 -0.131 0.000 2.556 156 S HA 0.537 5.007 4.470 0.000 0.000 0.271 156 S C -0.790 173.670 174.600 -0.233 0.000 1.135 156 S CA -0.421 57.651 58.200 -0.214 0.000 0.858 156 S CB 1.766 64.917 63.200 -0.081 0.000 1.114 156 S HN 0.703 nan 8.310 nan 0.000 0.468 157 E N 0.906 120.898 120.200 -0.347 0.000 2.498 157 E HA 0.147 4.497 4.350 0.000 0.000 0.203 157 E C -0.411 176.096 176.600 -0.155 0.000 1.013 157 E CA 0.293 56.560 56.400 -0.221 0.000 0.927 157 E CB 0.424 30.012 29.700 -0.187 0.000 1.012 157 E HN 0.761 nan 8.360 nan 0.000 0.482 158 D N -1.116 119.184 120.400 -0.168 0.000 2.816 158 D HA 0.018 4.658 4.640 0.000 0.000 0.139 158 D C 0.672 176.887 176.300 -0.142 0.000 1.328 158 D CA -0.198 53.720 54.000 -0.137 0.000 1.565 158 D CB -0.134 40.573 40.800 -0.154 0.000 1.687 158 D HN -0.069 nan 8.370 nan 0.000 0.184 159 V N -0.644 119.156 119.914 -0.189 0.000 3.561 159 V HA 0.531 4.651 4.120 0.000 0.000 0.290 159 V C 0.376 176.269 176.094 -0.334 0.000 1.052 159 V CA -1.159 60.992 62.300 -0.247 0.000 0.973 159 V CB 0.178 31.832 31.823 -0.282 0.000 1.243 159 V HN 0.340 nan 8.190 nan 0.000 0.432 160 L N 1.707 122.732 121.223 -0.330 0.000 2.417 160 L HA 0.502 4.842 4.340 0.000 0.000 0.268 160 L C 0.279 176.834 176.870 -0.525 0.000 1.158 160 L CA -0.009 54.663 54.840 -0.279 0.000 0.819 160 L CB 0.120 42.081 42.059 -0.163 0.000 1.112 160 L HN 0.760 nan 8.230 nan 0.000 0.458 161 H N 0.530 119.575 119.070 -0.042 0.000 2.943 161 H HA 0.470 5.026 4.556 0.000 0.000 0.323 161 H C -1.208 174.243 175.328 0.205 0.000 1.296 161 H CA -0.722 55.343 56.048 0.029 0.000 1.155 161 H CB 2.264 31.910 29.762 -0.194 0.000 1.882 161 H HN 0.436 nan 8.280 nan 0.000 0.553 162 S N 0.274 116.297 115.700 0.538 0.000 2.668 162 S HA 0.181 4.651 4.470 0.000 0.000 0.277 162 S C -1.860 173.057 174.600 0.528 0.000 1.170 162 S CA -0.648 57.817 58.200 0.442 0.000 0.994 162 S CB 0.592 63.943 63.200 0.250 0.000 1.051 162 S HN 0.483 nan 8.310 nan 0.000 0.484 163 W N 5.688 127.080 121.300 0.152 0.000 2.387 163 W HA 0.652 5.312 4.660 0.000 0.000 0.310 163 W C -0.177 176.260 176.519 -0.135 0.000 1.181 163 W CA -0.019 57.176 57.345 -0.250 0.000 1.333 163 W CB 0.528 29.717 29.460 -0.452 0.000 1.286 163 W HN 0.801 nan 8.180 nan 0.000 0.455 164 A N 4.401 126.954 122.820 -0.444 0.000 2.386 164 A HA 0.817 5.137 4.320 0.000 0.000 0.311 164 A C -1.720 175.541 177.584 -0.538 0.000 1.068 164 A CA -0.738 51.088 52.037 -0.352 0.000 0.743 164 A CB 1.815 20.739 19.000 -0.127 0.000 1.258 164 A HN 0.378 nan 8.150 nan 0.000 0.429 165 V N 3.916 123.598 119.914 -0.388 0.000 2.538 165 V HA 0.225 4.345 4.120 0.000 0.000 0.265 165 V C -2.081 173.925 176.094 -0.146 0.000 0.977 165 V CA -0.800 61.316 62.300 -0.306 0.000 0.852 165 V CB 1.275 32.871 31.823 -0.378 0.000 1.058 165 V HN 0.749 nan 8.190 nan 0.000 0.462 166 P HA -0.206 nan 4.420 nan 0.000 0.216 166 P C 1.856 179.136 177.300 -0.033 0.000 1.157 166 P CA 2.132 65.213 63.100 -0.031 0.000 0.880 166 P CB 0.179 31.888 31.700 0.016 0.000 0.791 167 S N -1.377 114.322 115.700 -0.002 0.000 2.469 167 S HA -0.091 4.379 4.470 0.000 0.000 0.238 167 S C 1.653 176.186 174.600 -0.111 0.000 0.998 167 S CA 1.040 59.235 58.200 -0.008 0.000 0.957 167 S CB -1.278 61.987 63.200 0.108 0.000 0.764 167 S HN 0.130 nan 8.310 nan 0.000 0.514 168 L N 0.583 121.727 121.223 -0.132 0.000 2.640 168 L HA 0.369 4.709 4.340 0.000 0.000 0.230 168 L C 1.513 178.312 176.870 -0.119 0.000 1.123 168 L CA 0.236 54.984 54.840 -0.153 0.000 0.900 168 L CB -0.220 41.744 42.059 -0.158 0.000 1.146 168 L HN 0.524 nan 8.230 nan 0.000 0.484 169 G N 1.344 110.074 108.800 -0.117 0.000 2.225 169 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 169 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 169 G C -0.157 174.696 174.900 -0.078 0.000 1.060 169 G CA -0.058 44.972 45.100 -0.117 0.000 0.833 169 G HN 0.217 nan 8.290 nan 0.000 0.498 170 L N -0.803 120.379 121.223 -0.068 0.000 2.346 170 L HA 0.855 5.195 4.340 0.000 0.000 0.274 170 L C 0.249 177.104 176.870 -0.025 0.000 1.007 170 L CA -0.980 53.846 54.840 -0.025 0.000 0.818 170 L CB 2.396 44.461 42.059 0.010 0.000 1.284 170 L HN 0.164 nan 8.230 nan 0.000 0.424 171 K N 1.611 122.029 120.400 0.031 0.000 2.636 171 K HA 0.347 4.667 4.320 0.000 0.000 0.286 171 K C -1.729 174.924 176.600 0.088 0.000 1.100 171 K CA -0.227 56.091 56.287 0.052 0.000 0.991 171 K CB 1.661 34.179 32.500 0.031 0.000 1.323 171 K HN 0.609 nan 8.250 nan 0.000 0.478 172 T N 2.867 117.511 114.554 0.150 0.000 2.881 172 T HA 0.220 4.570 4.350 0.000 0.000 0.291 172 T C -1.154 173.642 174.700 0.160 0.000 0.990 172 T CA -0.689 61.487 62.100 0.127 0.000 0.976 172 T CB 1.167 70.103 68.868 0.113 0.000 0.970 172 T HN 0.420 nan 8.240 nan 0.000 0.438 173 D N 2.620 123.088 120.400 0.114 0.000 2.443 173 D HA 0.386 5.026 4.640 0.000 0.000 0.239 173 D C 0.060 176.437 176.300 0.129 0.000 1.136 173 D CA 0.052 54.128 54.000 0.127 0.000 0.879 173 D CB 0.680 41.521 40.800 0.069 0.000 1.195 173 D HN 0.632 nan 8.370 nan 0.000 0.443 174 A N 3.092 126.021 122.820 0.181 0.000 2.341 174 A HA 0.497 4.817 4.320 0.000 0.000 0.326 174 A C -0.175 177.441 177.584 0.054 0.000 1.402 174 A CA -0.561 51.566 52.037 0.149 0.000 0.957 174 A CB -0.205 18.971 19.000 0.292 0.000 1.151 174 A HN 0.500 nan 8.150 nan 0.000 0.533 175 I N 4.791 125.364 120.570 0.006 0.000 2.378 175 I HA 0.339 4.509 4.170 0.000 0.000 0.291 175 I C -2.114 173.975 176.117 -0.048 0.000 0.992 175 I CA -2.400 58.884 61.300 -0.027 0.000 1.154 175 I CB 2.459 40.445 38.000 -0.023 0.000 1.315 175 I HN 0.427 nan 8.210 nan 0.000 0.448 176 P HA 0.064 nan 4.420 nan 0.000 0.267 176 P C 0.740 178.005 177.300 -0.057 0.000 1.205 176 P CA 0.537 63.593 63.100 -0.072 0.000 0.765 176 P CB 0.898 32.550 31.700 -0.080 0.000 0.828 177 G N 2.078 110.844 108.800 -0.056 0.000 2.176 177 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 177 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 177 G C 0.181 175.056 174.900 -0.042 0.000 0.979 177 G CA 0.018 45.091 45.100 -0.046 0.000 0.641 177 G HN 0.803 nan 8.290 nan 0.000 0.530 178 R N -0.690 119.783 120.500 -0.045 0.000 2.673 178 R HA 0.686 5.026 4.340 0.000 0.000 0.281 178 R C -1.616 174.655 176.300 -0.047 0.000 0.991 178 R CA -1.058 55.018 56.100 -0.041 0.000 0.896 178 R CB 1.167 31.446 30.300 -0.034 0.000 1.201 178 R HN 0.292 nan 8.270 nan 0.000 0.457 179 L N 4.199 125.393 121.223 -0.048 0.000 2.337 179 L HA 0.447 4.787 4.340 0.000 0.000 0.269 179 L C -1.291 175.546 176.870 -0.056 0.000 1.018 179 L CA -0.431 54.374 54.840 -0.059 0.000 0.876 179 L CB 0.996 43.019 42.059 -0.060 0.000 1.236 179 L HN 0.552 nan 8.230 nan 0.000 0.436 180 N N 3.369 122.036 118.700 -0.055 0.000 2.498 180 N HA 0.290 5.030 4.740 0.000 0.000 0.287 180 N C -0.856 174.614 175.510 -0.067 0.000 1.097 180 N CA -0.197 52.824 53.050 -0.047 0.000 0.973 180 N CB 1.587 40.059 38.487 -0.025 0.000 1.153 180 N HN 0.616 nan 8.380 nan 0.000 0.472 181 Q N 0.663 120.427 119.800 -0.059 0.000 2.309 181 Q HA 0.559 4.899 4.340 0.000 0.000 0.264 181 Q C -1.124 174.842 176.000 -0.056 0.000 1.008 181 Q CA -0.510 55.251 55.803 -0.070 0.000 0.853 181 Q CB 1.442 30.143 28.738 -0.063 0.000 1.314 181 Q HN 0.552 nan 8.270 nan 0.000 0.448 182 T N 0.984 115.500 114.554 -0.064 0.000 2.868 182 T HA 0.547 4.897 4.350 0.000 0.000 0.306 182 T C -1.315 173.356 174.700 -0.048 0.000 1.224 182 T CA -0.291 61.786 62.100 -0.039 0.000 1.012 182 T CB 1.730 70.597 68.868 -0.001 0.000 1.221 182 T HN 0.755 nan 8.240 nan 0.000 0.499 183 T N 1.542 116.075 114.554 -0.035 0.000 2.885 183 T HA 0.765 5.115 4.350 0.000 0.000 0.285 183 T C -0.746 173.937 174.700 -0.028 0.000 1.019 183 T CA -0.816 61.259 62.100 -0.041 0.000 1.010 183 T CB 1.296 70.139 68.868 -0.041 0.000 1.022 183 T HN 0.620 nan 8.240 nan 0.000 0.466 184 L N 3.315 124.517 121.223 -0.035 0.000 2.362 184 L HA 0.811 5.151 4.340 0.000 0.000 0.271 184 L C -1.137 175.700 176.870 -0.054 0.000 1.002 184 L CA -1.008 53.813 54.840 -0.030 0.000 0.818 184 L CB 1.944 44.001 42.059 -0.003 0.000 1.298 184 L HN 0.765 nan 8.230 nan 0.000 0.420 185 M N 4.707 124.266 119.600 -0.068 0.000 2.284 185 M HA 0.195 4.675 4.480 0.000 0.000 0.229 185 M C -1.557 174.683 176.300 -0.099 0.000 0.984 185 M CA -0.035 55.221 55.300 -0.073 0.000 1.016 185 M CB 1.471 34.037 32.600 -0.057 0.000 2.379 185 M HN 0.585 nan 8.290 nan 0.000 0.459 186 S N 1.559 117.191 115.700 -0.114 0.000 2.499 186 S HA 0.444 4.914 4.470 0.000 0.000 0.279 186 S C 0.902 175.442 174.600 -0.100 0.000 1.219 186 S CA -0.171 57.935 58.200 -0.157 0.000 1.062 186 S CB 0.903 63.986 63.200 -0.196 0.000 0.978 186 S HN 0.701 nan 8.310 nan 0.000 0.489 187 S N 4.365 120.005 115.700 -0.100 0.000 2.522 187 S HA 0.175 4.645 4.470 0.000 0.000 0.227 187 S C 0.577 175.163 174.600 -0.024 0.000 0.986 187 S CA 0.479 58.649 58.200 -0.050 0.000 0.929 187 S CB -0.004 63.172 63.200 -0.041 0.000 0.769 187 S HN 0.669 nan 8.310 nan 0.000 0.529 188 R N 0.496 120.981 120.500 -0.025 0.000 2.799 188 R HA 0.425 4.765 4.340 0.000 0.000 0.270 188 R C -3.099 173.261 176.300 0.100 0.000 1.010 188 R CA -2.112 54.013 56.100 0.042 0.000 0.916 188 R CB 1.197 31.549 30.300 0.087 0.000 1.228 188 R HN 0.007 nan 8.270 nan 0.000 0.469 189 P HA 0.420 nan 4.420 nan 0.000 0.278 189 P C -0.196 177.198 177.300 0.157 0.000 1.266 189 P CA -0.027 63.131 63.100 0.098 0.000 0.807 189 P CB 1.354 33.066 31.700 0.020 0.000 1.094 190 G N -0.750 108.087 108.800 0.063 0.000 2.325 190 G HA2 0.147 4.107 3.960 0.000 0.000 0.285 190 G HA3 0.147 4.107 3.960 0.000 0.000 0.285 190 G C -2.012 172.686 174.900 -0.336 0.000 1.303 190 G CA -0.840 44.175 45.100 -0.141 0.000 0.970 190 G HN 0.479 nan 8.290 nan 0.000 0.490 191 L N 0.281 121.134 121.223 -0.616 0.000 2.313 191 L HA 0.631 4.971 4.340 0.000 0.000 0.283 191 L C -1.119 175.212 176.870 -0.897 0.000 1.013 191 L CA -0.735 53.774 54.840 -0.552 0.000 0.816 191 L CB 1.661 43.568 42.059 -0.253 0.000 1.236 191 L HN 0.571 nan 8.230 nan 0.000 0.419 192 Y N 1.994 122.186 120.300 -0.180 0.000 2.338 192 Y HA 0.472 5.022 4.550 -0.000 0.000 0.333 192 Y C -0.524 175.239 175.900 -0.228 0.000 0.968 192 Y CA -0.662 57.387 58.100 -0.085 0.000 1.123 192 Y CB 1.573 39.985 38.460 -0.081 0.000 1.165 192 Y HN 0.334 nan 8.280 nan 0.000 0.452 193 Y N 1.058 121.364 120.300 0.009 0.000 2.453 193 Y HA 0.829 5.379 4.550 0.000 0.000 0.326 193 Y C 0.724 176.568 175.900 -0.093 0.000 1.186 193 Y CA -0.882 57.189 58.100 -0.047 0.000 1.200 193 Y CB 2.178 40.618 38.460 -0.034 0.000 1.247 193 Y HN 0.713 nan 8.280 nan 0.000 0.482 194 G N 0.609 109.416 108.800 0.011 0.000 2.649 194 G HA2 0.618 4.578 3.960 0.000 0.000 0.290 194 G HA3 0.618 4.578 3.960 0.000 0.000 0.290 194 G C -2.083 172.779 174.900 -0.064 0.000 1.426 194 G CA -0.947 44.088 45.100 -0.109 0.000 0.794 194 G HN 0.472 nan 8.290 nan 0.000 0.483 195 Q N -1.057 118.710 119.800 -0.055 0.000 2.421 195 Q HA 0.422 4.762 4.340 0.000 0.000 0.280 195 Q C -0.694 175.373 176.000 0.112 0.000 1.085 195 Q CA -0.778 55.049 55.803 0.041 0.000 0.807 195 Q CB 2.987 31.733 28.738 0.014 0.000 1.405 195 Q HN 0.750 nan 8.270 nan 0.000 0.419 196 C N 1.329 120.801 119.300 0.287 0.000 2.523 196 C HA 0.071 4.531 4.460 0.000 0.000 0.406 196 C C 0.664 175.857 174.990 0.339 0.000 1.449 196 C CA 0.407 59.705 59.018 0.467 0.000 1.588 196 C CB -0.857 27.204 27.740 0.535 0.000 2.514 196 C HN 0.743 nan 8.230 nan 0.000 0.606 197 S N 3.592 119.500 115.700 0.346 0.000 2.526 197 S HA 0.283 4.753 4.470 0.000 0.000 0.245 197 S C -0.462 174.283 174.600 0.241 0.000 1.103 197 S CA -0.095 58.266 58.200 0.269 0.000 1.095 197 S CB -0.237 63.053 63.200 0.150 0.000 0.826 197 S HN 0.866 nan 8.310 nan 0.000 0.468 198 E N 1.402 121.755 120.200 0.256 0.000 2.307 198 E HA 0.300 4.650 4.350 0.000 0.000 0.280 198 E C -0.770 175.636 176.600 -0.324 0.000 0.900 198 E CA -0.438 55.964 56.400 0.003 0.000 0.790 198 E CB 0.936 30.638 29.700 0.003 0.000 1.261 198 E HN 0.290 nan 8.360 nan 0.000 0.405 199 I N 5.121 125.338 120.570 -0.587 0.000 2.943 199 I HA -0.100 4.070 4.170 0.000 0.000 0.296 199 I C 0.405 176.249 176.117 -0.456 0.000 1.220 199 I CA 0.648 61.416 61.300 -0.886 0.000 1.409 199 I CB 0.085 37.835 38.000 -0.417 0.000 1.374 199 I HN 0.847 nan 8.210 nan 0.000 0.545 200 C N 4.999 124.115 119.300 -0.306 0.000 3.240 200 C HA 0.785 5.245 4.460 0.000 0.000 0.271 200 C C 0.681 175.854 174.990 0.306 0.000 1.534 200 C CA 0.031 59.003 59.018 -0.078 0.000 1.796 200 C CB -1.144 26.488 27.740 -0.180 0.000 2.892 200 C HN 1.212 nan 8.230 nan 0.000 0.566 201 G N 1.334 110.295 108.800 0.268 0.000 2.384 201 G HA2 0.004 3.964 3.960 0.000 0.000 0.204 201 G HA3 0.004 3.964 3.960 0.000 0.000 0.204 201 G C 0.579 175.570 174.900 0.152 0.000 1.237 201 G CA 0.007 45.327 45.100 0.368 0.000 1.060 201 G HN 0.425 nan 8.290 nan 0.000 0.514 202 S N 0.415 116.077 115.700 -0.063 0.000 2.393 202 S HA -0.181 4.289 4.470 0.000 0.000 0.234 202 S C 1.403 175.663 174.600 -0.566 0.000 1.064 202 S CA 1.947 59.891 58.200 -0.428 0.000 1.088 202 S CB -0.252 62.567 63.200 -0.636 0.000 0.939 202 S HN 0.603 nan 8.310 nan 0.000 0.448 203 N N -0.119 117.843 118.700 -1.229 0.000 2.401 203 N HA 0.116 4.856 4.740 0.000 0.000 0.264 203 N C 0.553 175.949 175.510 -0.190 0.000 1.238 203 N CA -0.020 52.694 53.050 -0.561 0.000 0.889 203 N CB 0.496 38.688 38.487 -0.492 0.000 1.196 203 N HN 0.393 nan 8.380 nan 0.000 0.511 204 H N 1.258 120.225 119.070 -0.172 0.000 2.390 204 H HA -0.004 4.552 4.556 0.000 0.000 0.298 204 H C 1.351 176.607 175.328 -0.119 0.000 1.106 204 H CA 1.846 57.912 56.048 0.031 0.000 1.297 204 H CB 0.186 29.960 29.762 0.020 0.000 1.375 204 H HN 0.001 nan 8.280 nan 0.000 0.509 205 S N -0.726 114.569 115.700 -0.675 0.000 2.522 205 S HA 0.028 4.498 4.470 0.000 0.000 0.227 205 S C 0.191 174.295 174.600 -0.827 0.000 0.986 205 S CA 0.434 58.048 58.200 -0.976 0.000 0.929 205 S CB -0.039 62.338 63.200 -1.371 0.000 0.769 205 S HN 0.438 nan 8.310 nan 0.000 0.529 206 F N 1.808 121.765 119.950 0.012 0.000 2.831 206 F HA 0.443 4.970 4.527 0.000 0.000 0.355 206 F C 0.214 176.122 175.800 0.180 0.000 1.341 206 F CA -0.678 57.370 58.000 0.080 0.000 1.201 206 F CB -0.081 38.946 39.000 0.044 0.000 1.058 206 F HN 0.069 nan 8.300 nan 0.000 0.514 207 M N 0.573 120.363 119.600 0.317 0.000 2.400 207 M HA 0.465 4.945 4.480 0.000 0.000 0.241 207 M C -3.315 173.275 176.300 0.483 0.000 1.158 207 M CA -1.596 53.931 55.300 0.379 0.000 0.613 207 M CB 1.007 33.771 32.600 0.274 0.000 1.615 207 M HN -0.242 nan 8.290 nan 0.000 0.371 208 P HA 0.454 nan 4.420 nan 0.000 0.274 208 P C -0.800 176.670 177.300 0.283 0.000 1.256 208 P CA -0.061 63.221 63.100 0.303 0.000 0.795 208 P CB 1.494 33.347 31.700 0.255 0.000 1.038 209 I N -0.144 120.458 120.570 0.054 0.000 2.465 209 I HA 0.320 4.490 4.170 0.000 0.000 0.291 209 I C -0.548 175.482 176.117 -0.145 0.000 1.014 209 I CA -0.851 60.379 61.300 -0.117 0.000 1.093 209 I CB 2.214 39.862 38.000 -0.588 0.000 1.267 209 I HN -0.010 nan 8.210 nan 0.000 0.431 210 V N 6.871 126.695 119.914 -0.150 0.000 2.482 210 V HA 0.430 4.550 4.120 0.000 0.000 0.295 210 V C -0.266 175.667 176.094 -0.269 0.000 1.026 210 V CA -0.578 61.503 62.300 -0.364 0.000 0.856 210 V CB 1.700 33.271 31.823 -0.419 0.000 1.001 210 V HN 0.457 nan 8.190 nan 0.000 0.424 211 L N 3.751 124.821 121.223 -0.255 0.000 2.307 211 L HA 0.628 4.968 4.340 0.000 0.000 0.282 211 L C 0.129 176.919 176.870 -0.133 0.000 1.051 211 L CA -0.309 54.456 54.840 -0.125 0.000 0.804 211 L CB 1.713 43.769 42.059 -0.004 0.000 1.197 211 L HN 0.709 nan 8.230 nan 0.000 0.431 212 E N 3.955 124.081 120.200 -0.124 0.000 2.141 212 E HA 0.320 4.670 4.350 0.000 0.000 0.259 212 E C -1.323 175.238 176.600 -0.066 0.000 0.883 212 E CA -0.658 55.666 56.400 -0.126 0.000 0.744 212 E CB 1.014 30.606 29.700 -0.179 0.000 1.150 212 E HN 0.410 nan 8.360 nan 0.000 0.420 213 L N 5.962 127.190 121.223 0.008 0.000 2.264 213 L HA 0.419 4.759 4.340 0.000 0.000 0.289 213 L C 0.042 176.916 176.870 0.006 0.000 1.044 213 L CA -0.529 54.328 54.840 0.028 0.000 0.807 213 L CB 0.624 42.751 42.059 0.112 0.000 1.192 213 L HN 0.465 nan 8.230 nan 0.000 0.425 214 V N 2.582 122.502 119.914 0.010 0.000 3.160 214 V HA 0.721 4.841 4.120 0.000 0.000 0.310 214 V C -2.724 173.424 176.094 0.089 0.000 1.181 214 V CA -2.576 59.731 62.300 0.013 0.000 1.047 214 V CB 2.064 33.902 31.823 0.025 0.000 1.068 214 V HN 0.445 nan 8.190 nan 0.000 0.441 215 P HA 0.233 nan 4.420 nan 0.000 0.272 215 P C 0.756 178.242 177.300 0.309 0.000 1.223 215 P CA -0.250 62.972 63.100 0.204 0.000 0.784 215 P CB 0.650 32.496 31.700 0.243 0.000 0.923 216 L N 3.152 124.523 121.223 0.247 0.000 2.030 216 L HA -0.288 4.052 4.340 0.000 0.000 0.222 216 L C 2.021 179.087 176.870 0.327 0.000 1.082 216 L CA 2.120 57.140 54.840 0.301 0.000 0.785 216 L CB -0.890 41.292 42.059 0.206 0.000 0.895 216 L HN 0.318 nan 8.230 nan 0.000 0.439 217 K N -1.100 119.434 120.400 0.224 0.000 2.034 217 K HA -0.245 4.075 4.320 0.000 0.000 0.214 217 K C 2.160 178.783 176.600 0.038 0.000 1.051 217 K CA 2.421 58.752 56.287 0.074 0.000 0.931 217 K CB -0.752 31.721 32.500 -0.045 0.000 0.715 217 K HN 0.473 nan 8.250 nan 0.000 0.446 218 Y N -0.605 119.785 120.300 0.150 0.000 2.293 218 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 218 Y C 2.183 178.227 175.900 0.239 0.000 1.137 218 Y CA 0.839 59.033 58.100 0.157 0.000 1.202 218 Y CB -0.395 38.144 38.460 0.133 0.000 0.990 218 Y HN 0.032 nan 8.280 nan 0.000 0.537 219 F N 1.535 121.672 119.950 0.311 0.000 2.095 219 F HA -0.211 4.316 4.527 0.000 0.000 0.298 219 F C 1.931 177.949 175.800 0.363 0.000 1.104 219 F CA 1.785 59.984 58.000 0.331 0.000 1.232 219 F CB -0.580 38.572 39.000 0.255 0.000 0.987 219 F HN 0.045 nan 8.300 nan 0.000 0.475 220 E N 0.325 120.504 120.200 -0.035 0.000 2.038 220 E HA -0.239 4.111 4.350 0.000 0.000 0.195 220 E C 2.170 178.671 176.600 -0.165 0.000 1.000 220 E CA 1.879 58.181 56.400 -0.164 0.000 0.803 220 E CB -0.209 29.473 29.700 -0.031 0.000 0.750 220 E HN 0.427 nan 8.360 nan 0.000 0.448 221 K N 0.020 120.378 120.400 -0.069 0.000 2.032 221 K HA -0.205 4.115 4.320 0.000 0.000 0.209 221 K C 1.948 178.485 176.600 -0.105 0.000 1.048 221 K CA 1.515 57.754 56.287 -0.080 0.000 0.927 221 K CB -0.356 32.120 32.500 -0.040 0.000 0.712 221 K HN 0.254 nan 8.250 nan 0.000 0.441 222 W N 2.361 123.587 121.300 -0.122 0.000 2.338 222 W HA -0.222 4.438 4.660 0.000 0.000 0.304 222 W C 1.978 178.372 176.519 -0.208 0.000 1.212 222 W CA 1.865 59.134 57.345 -0.126 0.000 1.264 222 W CB -0.447 28.968 29.460 -0.074 0.000 1.142 222 W HN -0.082 nan 8.180 nan 0.000 0.512 223 S N 1.120 116.315 115.700 -0.843 0.000 2.377 223 S HA -0.315 4.155 4.470 0.000 0.000 0.224 223 S C 2.125 176.268 174.600 -0.763 0.000 1.042 223 S CA 2.315 59.872 58.200 -1.071 0.000 1.086 223 S CB -1.502 61.334 63.200 -0.608 0.000 0.995 223 S HN 0.500 nan 8.310 nan 0.000 0.428 224 A N 2.120 124.663 122.820 -0.461 0.000 1.859 224 A HA -0.210 4.110 4.320 0.000 0.000 0.218 224 A C 2.392 179.786 177.584 -0.316 0.000 1.209 224 A CA 2.821 54.673 52.037 -0.308 0.000 0.639 224 A CB -1.431 17.442 19.000 -0.211 0.000 0.835 224 A HN 0.698 nan 8.150 nan 0.000 0.450 225 S N -1.587 113.919 115.700 -0.324 0.000 2.465 225 S HA -0.112 4.358 4.470 0.000 0.000 0.241 225 S C 1.505 175.917 174.600 -0.314 0.000 1.000 225 S CA 1.728 59.772 58.200 -0.261 0.000 0.964 225 S CB -0.344 62.747 63.200 -0.183 0.000 0.763 225 S HN 0.417 nan 8.310 nan 0.000 0.512 226 M N 1.075 120.359 119.600 -0.528 0.000 2.495 226 M HA 0.439 4.919 4.480 0.000 0.000 0.237 226 M C 0.235 176.380 176.300 -0.260 0.000 1.131 226 M CA -0.316 54.713 55.300 -0.453 0.000 1.032 226 M CB -0.664 31.462 32.600 -0.790 0.000 1.513 226 M HN 0.248 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.083 121.223 -0.233 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 227 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502