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 2odr_1_A DATA FIRST_RESID 4 DATA SEQUENCE REEIIEMANK DFEKAWIETK DLIKAKKINE SYPRIKPVFG KTHPVNDTIE DATA SEQUENCE NLRQAYLRMG FEEYINPVIV DERDIYKQFG PEAMAVLDRC FYLAGLPRXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXFKD LTAVSSKLTL RSHMTSGWFL TVSDLMNKKP DATA SEQUENCE LPFKLFSIDR CFRREQKEDK SHLMTYHSAS CAIAGEGVDI NDGKAIAEGL DATA SEQUENCE LSQFGFTNFK FIPDEKKSKY YTPETQTEVY AYHPKLKEWL EVATFGVYSP DATA SEQUENCE VALSKYGIDV PVMNLGLGVE RLAMISGNFA DVREMVYPQF YEHKLNDRNV DATA SEQUENCE ASMVKLDKVP VMDEIYDLTK ELIESCVKNX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS ILNEIYVYDG NVIGIPEXXX XXXXXFKDFL DATA SEQUENCE EKGKSEGVAT GIRYIDALCF KITSKLEEAX XXXXXXXXXX XXXXXXXXXI DATA SEQUENCE NLKIDDIALK QIMSKNKVIX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? ????X????? ?????????? 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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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.308 176.300 0.013 0.000 0.893 4 R CA 0.000 56.105 56.100 0.009 0.000 0.921 4 R CB 0.000 30.306 30.300 0.010 0.000 0.687 5 E N 1.643 121.850 120.200 0.012 0.000 2.274 5 E HA -0.044 4.308 4.350 0.002 0.000 0.194 5 E C 1.249 177.858 176.600 0.015 0.000 0.996 5 E CA 1.413 57.822 56.400 0.015 0.000 0.840 5 E CB 0.206 29.913 29.700 0.013 0.000 0.772 5 E HN 0.392 nan 8.360 nan 0.000 0.491 6 E N -0.091 120.116 120.200 0.011 0.000 2.047 6 E HA -0.161 4.190 4.350 0.002 0.000 0.191 6 E C 2.062 178.669 176.600 0.011 0.000 0.987 6 E CA 1.200 57.606 56.400 0.010 0.000 0.799 6 E CB -0.144 29.559 29.700 0.004 0.000 0.752 6 E HN 0.376 nan 8.360 nan 0.000 0.449 7 I N 1.104 121.679 120.570 0.010 0.000 2.208 7 I HA -0.279 3.893 4.170 0.002 0.000 0.245 7 I C 2.384 178.516 176.117 0.024 0.000 1.097 7 I CA 1.096 62.401 61.300 0.009 0.000 1.363 7 I CB -0.380 37.624 38.000 0.007 0.000 1.051 7 I HN 0.108 nan 8.210 nan 0.000 0.413 8 I N 0.605 121.195 120.570 0.034 0.000 2.163 8 I HA -0.247 3.924 4.170 0.002 0.000 0.240 8 I C 2.504 178.653 176.117 0.053 0.000 1.081 8 I CA 1.532 62.863 61.300 0.051 0.000 1.353 8 I CB -0.446 37.581 38.000 0.044 0.000 1.054 8 I HN 0.196 nan 8.210 nan 0.000 0.407 9 E N 0.458 120.681 120.200 0.038 0.000 2.150 9 E HA -0.249 4.103 4.350 0.002 0.000 0.193 9 E C 2.203 178.826 176.600 0.039 0.000 0.985 9 E CA 1.195 57.617 56.400 0.037 0.000 0.814 9 E CB -0.077 29.639 29.700 0.026 0.000 0.752 9 E HN 0.441 nan 8.360 nan 0.000 0.466 10 M N 0.337 119.956 119.600 0.031 0.000 2.175 10 M HA -0.122 4.359 4.480 0.002 0.000 0.264 10 M C 2.167 178.493 176.300 0.044 0.000 1.063 10 M CA 1.611 56.927 55.300 0.027 0.000 1.119 10 M CB 0.041 32.646 32.600 0.009 0.000 1.377 10 M HN 0.086 nan 8.290 nan 0.000 0.415 11 A N 0.566 123.420 122.820 0.057 0.000 1.969 11 A HA -0.134 4.187 4.320 0.002 0.000 0.218 11 A C 1.620 179.316 177.584 0.187 0.000 1.169 11 A CA 1.763 53.870 52.037 0.117 0.000 0.635 11 A CB -0.771 18.315 19.000 0.143 0.000 0.810 11 A HN 0.612 nan 8.150 nan 0.000 0.445 12 N N 0.186 118.959 118.700 0.122 0.000 2.188 12 N HA -0.084 4.658 4.740 0.002 0.000 0.184 12 N C 1.589 177.147 175.510 0.080 0.000 1.018 12 N CA 1.326 54.433 53.050 0.096 0.000 0.858 12 N CB -0.249 38.276 38.487 0.063 0.000 0.989 12 N HN 0.541 nan 8.380 nan 0.000 0.426 13 K N -0.171 120.270 120.400 0.069 0.000 1.967 13 K HA -0.061 4.261 4.320 0.002 0.000 0.212 13 K C -0.042 176.601 176.600 0.072 0.000 1.044 13 K CA 1.019 57.340 56.287 0.057 0.000 0.942 13 K CB -0.078 32.447 32.500 0.042 0.000 0.726 13 K HN 0.099 nan 8.250 nan 0.000 0.440 14 D N -1.032 119.418 120.400 0.084 0.000 2.620 14 D HA 0.070 4.711 4.640 0.002 0.000 0.252 14 D C -0.074 176.312 176.300 0.144 0.000 1.207 14 D CA -0.511 53.553 54.000 0.106 0.000 0.884 14 D CB 0.893 41.737 40.800 0.074 0.000 1.262 14 D HN -0.084 nan 8.370 nan 0.000 0.552 15 F N 3.484 123.460 119.950 0.043 0.000 2.060 15 F HA -0.021 4.506 4.527 0.001 0.000 0.295 15 F C 2.023 177.895 175.800 0.120 0.000 1.120 15 F CA 1.794 59.830 58.000 0.058 0.000 1.205 15 F CB 0.114 39.123 39.000 0.014 0.000 0.986 15 F HN 0.549 nan 8.300 nan 0.000 0.470 16 E N 0.508 120.832 120.200 0.207 0.000 2.204 16 E HA -0.274 4.077 4.350 0.002 0.000 0.195 16 E C 2.174 178.864 176.600 0.150 0.000 0.990 16 E CA 1.561 58.086 56.400 0.209 0.000 0.821 16 E CB -0.240 29.610 29.700 0.250 0.000 0.750 16 E HN 0.607 nan 8.360 nan 0.000 0.477 17 K N -0.061 120.384 120.400 0.075 0.000 2.062 17 K HA -0.003 4.319 4.320 0.002 0.000 0.205 17 K C 2.153 178.740 176.600 -0.022 0.000 1.051 17 K CA 1.103 57.407 56.287 0.029 0.000 0.941 17 K CB -0.247 32.269 32.500 0.026 0.000 0.719 17 K HN 0.081 nan 8.250 nan 0.000 0.440 18 A N 1.179 123.969 122.820 -0.049 0.000 1.908 18 A HA -0.179 4.143 4.320 0.002 0.000 0.218 18 A C 1.968 179.477 177.584 -0.125 0.000 1.181 18 A CA 1.464 53.444 52.037 -0.094 0.000 0.627 18 A CB -1.113 17.818 19.000 -0.116 0.000 0.818 18 A HN 0.758 nan 8.150 nan 0.000 0.445 19 W N 0.283 121.340 121.300 -0.406 0.000 2.409 19 W HA -0.037 4.624 4.660 0.001 0.000 0.299 19 W C 1.728 178.139 176.519 -0.180 0.000 1.203 19 W CA 1.562 58.683 57.345 -0.374 0.000 1.298 19 W CB -0.206 28.945 29.460 -0.514 0.000 1.127 19 W HN 0.273 nan 8.180 nan 0.000 0.528 20 I N 0.324 120.741 120.570 -0.256 0.000 2.333 20 I HA -0.201 3.971 4.170 0.002 0.000 0.246 20 I C 2.094 178.045 176.117 -0.277 0.000 1.106 20 I CA 1.480 62.543 61.300 -0.396 0.000 1.411 20 I CB -0.486 37.412 38.000 -0.170 0.000 1.082 20 I HN -0.058 nan 8.210 nan 0.000 0.420 21 E N -0.041 120.061 120.200 -0.164 0.000 2.274 21 E HA -0.154 4.198 4.350 0.002 0.000 0.194 21 E C 1.984 178.508 176.600 -0.126 0.000 0.996 21 E CA 1.060 57.388 56.400 -0.120 0.000 0.840 21 E CB -0.026 29.631 29.700 -0.073 0.000 0.772 21 E HN 0.322 nan 8.360 nan 0.000 0.491 22 T N 0.877 115.339 114.554 -0.153 0.000 2.867 22 T HA -0.163 4.189 4.350 0.002 0.000 0.268 22 T C 1.637 176.249 174.700 -0.148 0.000 1.057 22 T CA 0.979 63.000 62.100 -0.131 0.000 1.136 22 T CB -0.076 68.721 68.868 -0.119 0.000 0.874 22 T HN 0.139 nan 8.240 nan 0.000 0.466 23 K N 0.875 121.142 120.400 -0.223 0.000 2.081 23 K HA -0.262 4.059 4.320 0.002 0.000 0.222 23 K C 1.302 177.829 176.600 -0.122 0.000 1.055 23 K CA 2.416 58.578 56.287 -0.208 0.000 0.954 23 K CB -0.296 32.062 32.500 -0.236 0.000 0.732 23 K HN 0.314 nan 8.250 nan 0.000 0.458 24 D N 0.462 120.804 120.400 -0.098 0.000 2.363 24 D HA -0.034 4.607 4.640 0.002 0.000 0.226 24 D C 1.859 178.133 176.300 -0.044 0.000 1.020 24 D CA 0.260 54.223 54.000 -0.062 0.000 0.892 24 D CB 0.070 40.839 40.800 -0.052 0.000 0.900 24 D HN 0.288 nan 8.370 nan 0.000 0.531 25 L N 0.674 121.868 121.223 -0.049 0.000 2.012 25 L HA -0.102 4.240 4.340 0.002 0.000 0.210 25 L C 1.110 177.966 176.870 -0.025 0.000 1.073 25 L CA 0.899 55.720 54.840 -0.033 0.000 0.748 25 L CB -0.170 41.870 42.059 -0.032 0.000 0.891 25 L HN -0.028 nan 8.230 nan 0.000 0.431 26 I N 1.472 122.025 120.570 -0.029 0.000 2.573 26 I HA -0.054 4.117 4.170 0.002 0.000 0.295 26 I C 0.117 176.226 176.117 -0.014 0.000 1.141 26 I CA 0.241 61.530 61.300 -0.019 0.000 1.364 26 I CB -0.446 37.542 38.000 -0.020 0.000 1.447 26 I HN 0.106 nan 8.210 nan 0.000 0.571 27 K N 5.649 126.045 120.400 -0.007 0.000 2.339 27 K HA 0.457 4.779 4.320 0.002 0.000 0.286 27 K C 0.398 177.002 176.600 0.008 0.000 1.050 27 K CA -0.407 55.880 56.287 0.000 0.000 0.956 27 K CB 0.984 33.483 32.500 -0.002 0.000 0.990 27 K HN 0.701 nan 8.250 nan 0.000 0.475 28 A N 3.909 126.741 122.820 0.019 0.000 2.386 28 A HA 0.114 4.435 4.320 0.002 0.000 0.248 28 A C 0.038 177.644 177.584 0.036 0.000 1.082 28 A CA -0.203 51.853 52.037 0.031 0.000 0.789 28 A CB 0.295 19.321 19.000 0.043 0.000 1.025 28 A HN 0.704 nan 8.150 nan 0.000 0.490 29 K N 0.799 121.221 120.400 0.036 0.000 2.140 29 K HA 0.216 4.537 4.320 0.002 0.000 0.237 29 K C 0.163 176.789 176.600 0.044 0.000 1.045 29 K CA -0.542 55.759 56.287 0.023 0.000 0.896 29 K CB 0.290 32.804 32.500 0.022 0.000 1.122 29 K HN 0.574 nan 8.250 nan 0.000 0.503 30 K N 0.746 121.152 120.400 0.011 0.000 2.149 30 K HA 0.001 4.322 4.320 0.002 0.000 0.245 30 K C 1.278 177.929 176.600 0.085 0.000 1.024 30 K CA -0.059 56.261 56.287 0.055 0.000 0.899 30 K CB 0.340 32.809 32.500 -0.052 0.000 1.038 30 K HN 0.416 nan 8.250 nan 0.000 0.496 31 I N 1.513 122.154 120.570 0.118 0.000 2.394 31 I HA -0.204 3.968 4.170 0.002 0.000 0.251 31 I C 0.987 177.070 176.117 -0.058 0.000 1.136 31 I CA 1.448 62.749 61.300 0.001 0.000 1.425 31 I CB -0.311 37.586 38.000 -0.172 0.000 1.079 31 I HN 0.432 nan 8.210 nan 0.000 0.425 32 N N 0.566 119.224 118.700 -0.070 0.000 2.322 32 N HA 0.024 4.766 4.740 0.002 0.000 0.194 32 N C 0.831 176.313 175.510 -0.045 0.000 1.126 32 N CA 0.344 53.353 53.050 -0.069 0.000 0.845 32 N CB 0.225 38.665 38.487 -0.079 0.000 0.976 32 N HN 0.529 nan 8.380 nan 0.000 0.475 33 E N -0.925 119.260 120.200 -0.025 0.000 2.572 33 E HA 0.210 4.561 4.350 0.002 0.000 0.220 33 E C -0.056 176.549 176.600 0.008 0.000 0.945 33 E CA -0.144 56.248 56.400 -0.014 0.000 1.070 33 E CB 0.591 30.284 29.700 -0.011 0.000 1.090 33 E HN -0.037 nan 8.360 nan 0.000 0.506 34 S N 0.901 116.612 115.700 0.018 0.000 2.560 34 S HA -0.112 4.359 4.470 0.002 0.000 0.276 34 S C 0.684 175.314 174.600 0.050 0.000 1.350 34 S CA -0.117 58.113 58.200 0.050 0.000 1.024 34 S CB 0.200 63.430 63.200 0.050 0.000 0.864 34 S HN 0.327 nan 8.310 nan 0.000 0.536 35 Y N 4.264 124.565 120.300 0.001 0.000 2.002 35 Y HA -0.199 4.353 4.550 0.002 0.000 0.268 35 Y C -1.116 174.786 175.900 0.003 0.000 1.177 35 Y CA 2.177 60.279 58.100 0.004 0.000 1.111 35 Y CB -1.927 36.535 38.460 0.004 0.000 0.952 35 Y HN 0.529 nan 8.280 nan 0.000 0.491 36 P HA -0.150 nan 4.420 nan 0.000 0.215 36 P C 1.267 178.291 177.300 -0.460 0.000 1.153 36 P CA 2.422 65.024 63.100 -0.829 0.000 0.853 36 P CB -0.147 31.350 31.700 -0.338 0.000 0.788 37 R N -1.011 119.336 120.500 -0.253 0.000 2.280 37 R HA 0.065 4.407 4.340 0.002 0.000 0.207 37 R C 0.863 177.089 176.300 -0.123 0.000 1.043 37 R CA 0.115 56.124 56.100 -0.151 0.000 1.006 37 R CB -0.706 29.535 30.300 -0.098 0.000 0.885 37 R HN 0.245 nan 8.270 nan 0.000 0.467 38 I N 2.040 122.529 120.570 -0.136 0.000 2.836 38 I HA -0.040 4.131 4.170 0.002 0.000 0.285 38 I C 0.337 176.405 176.117 -0.083 0.000 1.174 38 I CA 0.273 61.530 61.300 -0.072 0.000 1.405 38 I CB 0.606 38.602 38.000 -0.007 0.000 1.385 38 I HN 0.034 nan 8.210 nan 0.000 0.594 39 K N 5.358 125.736 120.400 -0.036 0.000 2.450 39 K HA 0.597 4.918 4.320 0.002 0.000 0.257 39 K C -2.833 173.774 176.600 0.011 0.000 0.953 39 K CA -1.751 54.522 56.287 -0.024 0.000 0.844 39 K CB 1.168 33.647 32.500 -0.035 0.000 1.103 39 K HN 0.179 nan 8.250 nan 0.000 0.429 40 P HA 0.061 nan 4.420 nan 0.000 0.269 40 P C -1.044 176.268 177.300 0.021 0.000 1.215 40 P CA -0.642 62.526 63.100 0.114 0.000 0.780 40 P CB 0.779 32.630 31.700 0.252 0.000 0.898 41 V N 3.296 123.239 119.914 0.047 0.000 2.524 41 V HA 0.536 4.658 4.120 0.002 0.000 0.297 41 V C -0.715 175.407 176.094 0.048 0.000 1.035 41 V CA -0.291 61.964 62.300 -0.075 0.000 0.867 41 V CB 0.546 32.344 31.823 -0.041 0.000 1.004 41 V HN 0.526 nan 8.190 nan 0.000 0.426 42 F N 2.131 122.096 119.950 0.024 0.000 2.626 42 F HA 0.918 5.446 4.527 0.002 0.000 0.311 42 F C 0.493 176.307 175.800 0.024 0.000 1.088 42 F CA -1.294 56.720 58.000 0.022 0.000 0.949 42 F CB 1.151 40.164 39.000 0.023 0.000 1.322 42 F HN 0.563 nan 8.300 nan 0.000 0.461 43 G N 1.742 110.685 108.800 0.238 0.000 2.380 43 G HA2 0.432 4.394 3.960 0.002 0.000 0.242 43 G HA3 0.432 4.394 3.960 0.002 0.000 0.242 43 G C -0.934 174.106 174.900 0.234 0.000 1.298 43 G CA -0.674 44.516 45.100 0.151 0.000 0.878 43 G HN 0.687 nan 8.290 nan 0.000 0.542 44 K N 0.613 121.087 120.400 0.124 0.000 2.340 44 K HA 0.664 4.986 4.320 0.002 0.000 0.244 44 K C -0.681 175.986 176.600 0.112 0.000 0.973 44 K CA -0.762 55.615 56.287 0.150 0.000 0.828 44 K CB 2.364 34.916 32.500 0.087 0.000 1.226 44 K HN 0.448 nan 8.250 nan 0.000 0.437 45 T N -0.062 114.560 114.554 0.114 0.000 2.900 45 T HA 0.224 4.575 4.350 0.002 0.000 0.295 45 T C -1.612 173.150 174.700 0.104 0.000 1.044 45 T CA -0.634 61.528 62.100 0.103 0.000 0.995 45 T CB 0.879 69.799 68.868 0.087 0.000 1.072 45 T HN 0.606 nan 8.240 nan 0.000 0.473 46 H N 4.792 123.874 119.070 0.019 0.000 2.502 46 H HA 0.424 4.981 4.556 0.002 0.000 0.327 46 H C -1.542 173.785 175.328 -0.002 0.000 1.099 46 H CA -1.637 54.408 56.048 -0.005 0.000 1.323 46 H CB 1.705 31.442 29.762 -0.043 0.000 1.450 46 H HN 0.317 nan 8.280 nan 0.000 0.502 47 P HA -0.209 nan 4.420 nan 0.000 0.214 47 P C 1.539 178.812 177.300 -0.046 0.000 1.163 47 P CA 1.094 64.097 63.100 -0.162 0.000 0.883 47 P CB 0.148 31.758 31.700 -0.151 0.000 0.788 48 V N 0.660 120.556 119.914 -0.030 0.000 2.317 48 V HA -0.286 3.836 4.120 0.002 0.000 0.251 48 V C 2.308 178.417 176.094 0.024 0.000 1.065 48 V CA 2.517 64.846 62.300 0.048 0.000 1.049 48 V CB -1.677 30.182 31.823 0.059 0.000 0.651 48 V HN 0.094 nan 8.190 nan 0.000 0.450 49 N N -0.069 118.694 118.700 0.106 0.000 2.188 49 N HA -0.129 4.612 4.740 0.002 0.000 0.184 49 N C 1.551 177.094 175.510 0.055 0.000 1.018 49 N CA 1.374 54.446 53.050 0.036 0.000 0.858 49 N CB -0.411 38.112 38.487 0.060 0.000 0.989 49 N HN 0.478 nan 8.380 nan 0.000 0.426 50 D N -0.228 120.214 120.400 0.071 0.000 2.117 50 D HA -0.079 4.563 4.640 0.002 0.000 0.197 50 D C 1.654 178.016 176.300 0.103 0.000 0.987 50 D CA 1.159 55.203 54.000 0.073 0.000 0.829 50 D CB -0.527 40.309 40.800 0.061 0.000 0.961 50 D HN 0.222 nan 8.370 nan 0.000 0.460 51 T N 1.413 116.039 114.554 0.119 0.000 2.684 51 T HA -0.133 4.219 4.350 0.002 0.000 0.267 51 T C 2.246 177.058 174.700 0.186 0.000 1.036 51 T CA 0.713 62.925 62.100 0.187 0.000 1.148 51 T CB -0.315 68.642 68.868 0.150 0.000 0.863 51 T HN 0.160 nan 8.240 nan 0.000 0.436 52 I N 0.800 121.437 120.570 0.111 0.000 2.264 52 I HA -0.192 3.979 4.170 0.002 0.000 0.248 52 I C 2.684 178.902 176.117 0.168 0.000 1.111 52 I CA 1.303 62.675 61.300 0.120 0.000 1.382 52 I CB -0.270 37.749 38.000 0.031 0.000 1.060 52 I HN 0.212 nan 8.210 nan 0.000 0.418 53 E N 1.239 121.522 120.200 0.139 0.000 2.051 53 E HA -0.162 4.189 4.350 0.002 0.000 0.189 53 E C 1.861 178.553 176.600 0.153 0.000 0.979 53 E CA 1.326 57.808 56.400 0.136 0.000 0.803 53 E CB -0.115 29.641 29.700 0.093 0.000 0.761 53 E HN 0.323 nan 8.360 nan 0.000 0.451 54 N N 0.245 119.040 118.700 0.158 0.000 2.223 54 N HA -0.125 4.616 4.740 0.002 0.000 0.185 54 N C 1.817 177.510 175.510 0.305 0.000 1.016 54 N CA 0.956 54.087 53.050 0.135 0.000 0.863 54 N CB -0.225 38.302 38.487 0.068 0.000 0.983 54 N HN 0.238 nan 8.380 nan 0.000 0.429 55 L N 1.155 122.628 121.223 0.417 0.000 2.005 55 L HA -0.092 4.249 4.340 0.002 0.000 0.207 55 L C 2.480 179.538 176.870 0.313 0.000 1.072 55 L CA 1.094 56.164 54.840 0.384 0.000 0.744 55 L CB -0.371 41.881 42.059 0.321 0.000 0.895 55 L HN 0.237 nan 8.230 nan 0.000 0.433 56 R N -0.428 120.281 120.500 0.347 0.000 2.241 56 R HA -0.167 4.174 4.340 0.002 0.000 0.224 56 R C 1.848 178.225 176.300 0.128 0.000 1.101 56 R CA 0.961 57.284 56.100 0.372 0.000 0.995 56 R CB -0.354 30.257 30.300 0.518 0.000 0.870 56 R HN 0.418 nan 8.270 nan 0.000 0.463 57 Q N 0.881 120.745 119.800 0.107 0.000 2.123 57 Q HA 0.104 4.445 4.340 0.002 0.000 0.196 57 Q C 2.308 178.294 176.000 -0.023 0.000 0.958 57 Q CA 1.505 57.329 55.803 0.035 0.000 0.841 57 Q CB -0.163 28.590 28.738 0.024 0.000 0.915 57 Q HN 0.472 nan 8.270 nan 0.000 0.455 58 A N 0.102 122.913 122.820 -0.015 0.000 1.883 58 A HA -0.209 4.113 4.320 0.002 0.000 0.217 58 A C 1.939 179.383 177.584 -0.234 0.000 1.186 58 A CA 1.356 53.346 52.037 -0.079 0.000 0.624 58 A CB -0.995 18.037 19.000 0.053 0.000 0.822 58 A HN 0.373 nan 8.150 nan 0.000 0.444 59 Y N -0.301 119.806 120.300 -0.322 0.000 2.181 59 Y HA -0.129 4.423 4.550 0.002 0.000 0.288 59 Y C 2.262 177.908 175.900 -0.422 0.000 1.146 59 Y CA 1.326 59.046 58.100 -0.633 0.000 1.164 59 Y CB -0.256 37.421 38.460 -1.305 0.000 0.982 59 Y HN 0.186 nan 8.280 nan 0.000 0.515 60 L N -0.514 120.582 121.223 -0.213 0.000 2.131 60 L HA -0.235 4.107 4.340 0.002 0.000 0.210 60 L C 2.248 179.142 176.870 0.040 0.000 1.092 60 L CA 1.338 56.155 54.840 -0.037 0.000 0.759 60 L CB -0.314 41.759 42.059 0.023 0.000 0.903 60 L HN 0.158 nan 8.230 nan 0.000 0.435 61 R N -0.763 119.744 120.500 0.011 0.000 2.236 61 R HA 0.009 4.350 4.340 0.002 0.000 0.208 61 R C 1.767 178.104 176.300 0.062 0.000 1.036 61 R CA 0.703 56.820 56.100 0.028 0.000 1.001 61 R CB -0.009 30.290 30.300 -0.001 0.000 0.896 61 R HN 0.334 nan 8.270 nan 0.000 0.464 62 M N -0.490 119.174 119.600 0.106 0.000 2.568 62 M HA 0.191 4.672 4.480 0.002 0.000 0.226 62 M C 0.653 177.153 176.300 0.333 0.000 1.148 62 M CA 0.368 55.802 55.300 0.224 0.000 1.007 62 M CB 1.004 33.764 32.600 0.266 0.000 1.651 62 M HN 0.348 nan 8.290 nan 0.000 0.488 63 G N 0.688 109.629 108.800 0.235 0.000 2.143 63 G HA2 -0.260 3.701 3.960 0.002 0.000 0.248 63 G HA3 -0.260 3.701 3.960 0.002 0.000 0.248 63 G C -0.079 174.933 174.900 0.186 0.000 0.991 63 G CA -0.315 44.882 45.100 0.161 0.000 0.689 63 G HN 0.360 nan 8.290 nan 0.000 0.522 64 F N 0.896 120.904 119.950 0.095 0.000 2.403 64 F HA 0.533 5.061 4.527 0.002 0.000 0.320 64 F C 1.146 177.146 175.800 0.334 0.000 1.176 64 F CA -0.263 57.857 58.000 0.201 0.000 1.206 64 F CB 0.621 39.741 39.000 0.201 0.000 1.235 64 F HN 0.148 nan 8.300 nan 0.000 0.565 65 E N 0.321 120.880 120.200 0.599 0.000 2.195 65 E HA 0.257 4.609 4.350 0.002 0.000 0.271 65 E C -1.087 175.820 176.600 0.511 0.000 0.923 65 E CA -0.875 55.821 56.400 0.493 0.000 0.790 65 E CB 2.022 31.923 29.700 0.335 0.000 1.155 65 E HN 0.494 nan 8.360 nan 0.000 0.402 66 E N 2.018 122.313 120.200 0.158 0.000 2.266 66 E HA 0.283 4.634 4.350 0.002 0.000 0.277 66 E C -1.489 174.867 176.600 -0.406 0.000 1.018 66 E CA -0.335 55.814 56.400 -0.418 0.000 0.840 66 E CB 0.737 30.214 29.700 -0.371 0.000 1.082 66 E HN 0.378 nan 8.360 nan 0.000 0.395 67 Y N 2.093 122.210 120.300 -0.305 0.000 2.534 67 Y HA 0.406 4.957 4.550 0.002 0.000 0.345 67 Y C -0.416 175.359 175.900 -0.208 0.000 1.031 67 Y CA -0.808 57.199 58.100 -0.154 0.000 1.022 67 Y CB 1.618 40.074 38.460 -0.008 0.000 1.292 67 Y HN 0.399 nan 8.280 nan 0.000 0.459 68 I N 3.874 124.437 120.570 -0.012 0.000 2.330 68 I HA 0.318 4.490 4.170 0.002 0.000 0.289 68 I C -0.847 175.226 176.117 -0.072 0.000 1.001 68 I CA -0.704 60.554 61.300 -0.069 0.000 1.193 68 I CB 0.822 38.786 38.000 -0.059 0.000 1.345 68 I HN 0.567 nan 8.210 nan 0.000 0.461 69 N N 7.065 125.653 118.700 -0.187 0.000 2.472 69 N HA 0.452 5.193 4.740 0.002 0.000 0.289 69 N C -2.479 172.943 175.510 -0.148 0.000 1.156 69 N CA -1.680 51.239 53.050 -0.217 0.000 0.940 69 N CB 0.511 38.730 38.487 -0.447 0.000 1.200 69 N HN 0.228 nan 8.380 nan 0.000 0.511 70 P HA -0.044 nan 4.420 nan 0.000 0.263 70 P C 0.606 177.861 177.300 -0.074 0.000 1.175 70 P CA 0.087 63.143 63.100 -0.073 0.000 0.761 70 P CB 0.643 32.311 31.700 -0.055 0.000 0.794 71 V N 3.247 123.130 119.914 -0.051 0.000 3.125 71 V HA 0.072 4.194 4.120 0.002 0.000 0.249 71 V C 1.102 177.167 176.094 -0.048 0.000 1.113 71 V CA 0.744 63.025 62.300 -0.031 0.000 1.106 71 V CB -0.341 31.481 31.823 -0.001 0.000 0.768 71 V HN 0.435 nan 8.190 nan 0.000 0.468 72 I N 1.515 122.049 120.570 -0.060 0.000 2.291 72 I HA 0.277 4.448 4.170 0.002 0.000 0.290 72 I C -0.794 175.294 176.117 -0.049 0.000 1.050 72 I CA -0.110 61.149 61.300 -0.069 0.000 1.245 72 I CB 1.260 39.218 38.000 -0.069 0.000 1.405 72 I HN -0.067 nan 8.210 nan 0.000 0.478 73 V N 5.728 125.611 119.914 -0.052 0.000 2.398 73 V HA 0.191 4.313 4.120 0.002 0.000 0.286 73 V C 0.271 176.345 176.094 -0.033 0.000 1.026 73 V CA -0.685 61.598 62.300 -0.028 0.000 0.868 73 V CB 1.778 33.594 31.823 -0.013 0.000 0.982 73 V HN 0.635 nan 8.190 nan 0.000 0.443 74 D N 3.130 123.531 120.400 0.002 0.000 2.414 74 D HA 0.004 4.646 4.640 0.002 0.000 0.242 74 D C 1.145 177.466 176.300 0.036 0.000 1.129 74 D CA 0.155 54.167 54.000 0.020 0.000 0.885 74 D CB 1.365 42.190 40.800 0.042 0.000 1.198 74 D HN 0.783 nan 8.370 nan 0.000 0.437 75 E N 3.372 123.608 120.200 0.060 0.000 2.086 75 E HA -0.286 4.066 4.350 0.002 0.000 0.200 75 E C 1.813 178.531 176.600 0.197 0.000 1.012 75 E CA 1.279 57.749 56.400 0.118 0.000 0.812 75 E CB 0.211 30.061 29.700 0.250 0.000 0.743 75 E HN 0.461 nan 8.360 nan 0.000 0.453 76 R N 0.351 120.962 120.500 0.185 0.000 2.168 76 R HA -0.227 4.115 4.340 0.002 0.000 0.242 76 R C 2.178 178.569 176.300 0.152 0.000 1.123 76 R CA 2.231 58.431 56.100 0.166 0.000 0.928 76 R CB -0.430 29.920 30.300 0.083 0.000 0.873 76 R HN 0.341 nan 8.270 nan 0.000 0.434 77 D N 0.164 120.633 120.400 0.115 0.000 2.144 77 D HA -0.122 4.519 4.640 0.002 0.000 0.199 77 D C 1.965 178.330 176.300 0.109 0.000 0.984 77 D CA 1.093 55.171 54.000 0.131 0.000 0.834 77 D CB -0.135 40.767 40.800 0.170 0.000 0.955 77 D HN 0.308 nan 8.370 nan 0.000 0.465 78 I N 0.083 120.715 120.570 0.103 0.000 2.286 78 I HA -0.287 3.884 4.170 0.002 0.000 0.248 78 I C 2.205 178.387 176.117 0.108 0.000 1.115 78 I CA 0.974 62.357 61.300 0.139 0.000 1.392 78 I CB -0.302 37.705 38.000 0.011 0.000 1.065 78 I HN 0.009 nan 8.210 nan 0.000 0.418 79 Y N 1.385 121.738 120.300 0.088 0.000 2.114 79 Y HA -0.307 4.244 4.550 0.002 0.000 0.284 79 Y C 2.700 178.597 175.900 -0.006 0.000 1.143 79 Y CA 1.985 60.117 58.100 0.054 0.000 1.135 79 Y CB -0.226 38.250 38.460 0.027 0.000 0.980 79 Y HN 0.139 nan 8.280 nan 0.000 0.499 80 K N 0.228 120.682 120.400 0.091 0.000 2.211 80 K HA -0.181 4.141 4.320 0.002 0.000 0.203 80 K C 1.647 178.134 176.600 -0.190 0.000 1.050 80 K CA 1.617 57.855 56.287 -0.081 0.000 0.945 80 K CB -0.181 32.189 32.500 -0.216 0.000 0.732 80 K HN 0.378 nan 8.250 nan 0.000 0.451 81 Q N -0.265 119.393 119.800 -0.238 0.000 2.033 81 Q HA 0.006 4.347 4.340 0.002 0.000 0.196 81 Q C 1.337 176.948 176.000 -0.647 0.000 0.970 81 Q CA 1.514 56.924 55.803 -0.655 0.000 0.828 81 Q CB 0.023 28.213 28.738 -0.913 0.000 0.895 81 Q HN 0.363 nan 8.270 nan 0.000 0.440 82 F N -0.328 119.525 119.950 -0.161 0.000 2.727 82 F HA 0.245 4.773 4.527 0.002 0.000 0.302 82 F C 1.597 177.395 175.800 -0.005 0.000 1.097 82 F CA 0.274 58.222 58.000 -0.086 0.000 1.330 82 F CB 0.052 38.978 39.000 -0.123 0.000 1.084 82 F HN 0.191 nan 8.300 nan 0.000 0.578 83 G N 1.838 110.715 108.800 0.129 0.000 2.665 83 G HA2 -0.373 3.589 3.960 0.002 0.000 0.326 83 G HA3 -0.373 3.589 3.960 0.002 0.000 0.326 83 G C -1.190 173.808 174.900 0.163 0.000 1.231 83 G CA 0.475 45.651 45.100 0.127 0.000 0.992 83 G HN 0.230 nan 8.290 nan 0.000 0.549 84 P HA 0.088 nan 4.420 nan 0.000 0.218 84 P C 1.436 178.804 177.300 0.113 0.000 1.149 84 P CA 1.765 64.936 63.100 0.119 0.000 0.817 84 P CB -0.146 31.610 31.700 0.093 0.000 0.785 85 E N -0.551 119.730 120.200 0.135 0.000 2.482 85 E HA 0.025 4.376 4.350 0.002 0.000 0.196 85 E C 1.935 178.550 176.600 0.024 0.000 1.047 85 E CA 0.368 56.830 56.400 0.103 0.000 0.869 85 E CB -0.356 29.449 29.700 0.175 0.000 0.836 85 E HN 0.170 nan 8.360 nan 0.000 0.520 86 A N 2.017 124.864 122.820 0.044 0.000 1.948 86 A HA -0.288 4.033 4.320 0.002 0.000 0.220 86 A C 2.289 179.748 177.584 -0.210 0.000 1.177 86 A CA 1.980 53.926 52.037 -0.151 0.000 0.636 86 A CB -0.694 18.130 19.000 -0.294 0.000 0.815 86 A HN 0.427 nan 8.150 nan 0.000 0.449 87 M N -1.098 118.465 119.600 -0.063 0.000 2.099 87 M HA 0.036 4.517 4.480 0.002 0.000 0.262 87 M C 2.182 178.449 176.300 -0.055 0.000 1.067 87 M CA 1.985 57.268 55.300 -0.028 0.000 1.124 87 M CB -0.590 32.036 32.600 0.042 0.000 1.353 87 M HN 0.202 nan 8.290 nan 0.000 0.410 88 A N 0.798 123.586 122.820 -0.054 0.000 1.902 88 A HA -0.035 4.286 4.320 0.002 0.000 0.217 88 A C 2.225 179.740 177.584 -0.115 0.000 1.181 88 A CA 2.032 54.032 52.037 -0.061 0.000 0.623 88 A CB -1.115 17.863 19.000 -0.035 0.000 0.818 88 A HN 0.430 nan 8.150 nan 0.000 0.443 89 V N -0.035 119.760 119.914 -0.197 0.000 2.323 89 V HA -0.208 3.914 4.120 0.002 0.000 0.244 89 V C 2.513 178.467 176.094 -0.234 0.000 1.041 89 V CA 1.807 63.937 62.300 -0.284 0.000 1.025 89 V CB -0.794 30.682 31.823 -0.579 0.000 0.656 89 V HN 0.554 nan 8.190 nan 0.000 0.451 90 L N 0.376 121.477 121.223 -0.204 0.000 2.191 90 L HA -0.187 4.155 4.340 0.002 0.000 0.212 90 L C 2.470 179.334 176.870 -0.011 0.000 1.103 90 L CA 1.769 56.542 54.840 -0.111 0.000 0.769 90 L CB -0.697 41.323 42.059 -0.065 0.000 0.908 90 L HN 0.494 nan 8.230 nan 0.000 0.438 91 D N 0.641 121.015 120.400 -0.045 0.000 2.144 91 D HA -0.198 4.444 4.640 0.002 0.000 0.199 91 D C 1.351 177.605 176.300 -0.078 0.000 0.984 91 D CA 0.961 54.940 54.000 -0.034 0.000 0.834 91 D CB 0.250 41.026 40.800 -0.040 0.000 0.955 91 D HN 0.149 nan 8.370 nan 0.000 0.465 92 R N 0.427 120.849 120.500 -0.130 0.000 3.179 92 R HA 0.210 4.551 4.340 0.002 0.000 0.317 92 R C -0.582 175.554 176.300 -0.273 0.000 1.331 92 R CA -0.208 55.776 56.100 -0.192 0.000 1.184 92 R CB -0.435 29.765 30.300 -0.167 0.000 1.408 92 R HN 0.145 nan 8.270 nan 0.000 0.598 93 C N -0.453 118.693 119.300 -0.256 0.000 2.630 93 C HA 0.583 5.045 4.460 0.002 0.000 0.346 93 C C -0.065 174.722 174.990 -0.338 0.000 1.245 93 C CA -0.611 58.228 59.018 -0.300 0.000 1.804 93 C CB 1.400 28.960 27.740 -0.301 0.000 2.279 93 C HN 0.394 nan 8.230 nan 0.000 0.498 94 F N 1.272 121.167 119.950 -0.090 0.000 2.411 94 F HA 0.415 4.944 4.527 0.002 0.000 0.352 94 F C -0.229 175.498 175.800 -0.121 0.000 1.123 94 F CA -0.415 57.555 58.000 -0.050 0.000 1.044 94 F CB 0.616 39.570 39.000 -0.077 0.000 1.135 94 F HN 0.500 nan 8.300 nan 0.000 0.461 95 Y N 3.698 124.073 120.300 0.124 0.000 2.304 95 Y HA 0.347 4.898 4.550 0.002 0.000 0.328 95 Y C 0.118 176.035 175.900 0.028 0.000 1.123 95 Y CA -0.553 57.576 58.100 0.049 0.000 1.218 95 Y CB 0.864 39.342 38.460 0.029 0.000 1.207 95 Y HN 0.316 nan 8.280 nan 0.000 0.495 96 L N 4.382 125.669 121.223 0.107 0.000 2.315 96 L HA 0.482 4.824 4.340 0.002 0.000 0.283 96 L C 0.266 177.168 176.870 0.053 0.000 1.089 96 L CA -0.372 54.485 54.840 0.028 0.000 0.833 96 L CB 0.111 42.153 42.059 -0.029 0.000 1.170 96 L HN 0.705 nan 8.230 nan 0.000 0.442 97 A N 2.935 125.772 122.820 0.030 0.000 2.288 97 A HA 0.964 5.286 4.320 0.002 0.000 0.328 97 A C 0.012 177.596 177.584 -0.002 0.000 1.123 97 A CA -0.243 51.807 52.037 0.023 0.000 0.861 97 A CB 1.694 20.708 19.000 0.024 0.000 1.272 97 A HN 0.711 nan 8.150 nan 0.000 0.490 98 G N -0.658 108.142 108.800 0.000 0.000 2.742 98 G HA2 0.526 4.487 3.960 0.002 0.000 0.296 98 G HA3 0.526 4.487 3.960 0.002 0.000 0.296 98 G C -1.182 173.717 174.900 -0.002 0.000 1.436 98 G CA -0.758 44.338 45.100 -0.007 0.000 0.928 98 G HN 0.678 nan 8.290 nan 0.000 0.520 99 L N 2.620 123.841 121.223 -0.003 0.000 2.410 99 L HA 0.310 4.652 4.340 0.002 0.000 0.273 99 L C -1.237 175.636 176.870 0.004 0.000 1.152 99 L CA -1.274 53.568 54.840 0.004 0.000 0.855 99 L CB 0.806 42.868 42.059 0.005 0.000 1.129 99 L HN 0.369 nan 8.230 nan 0.000 0.463 100 P HA 0.383 nan 4.420 nan 0.000 0.276 100 P C -0.929 176.368 177.300 -0.004 0.000 1.252 100 P CA -0.578 62.526 63.100 0.006 0.000 0.802 100 P CB 1.636 33.346 31.700 0.017 0.000 1.035 172 K N 0.769 121.369 120.400 0.332 0.000 1.394 172 K HA -0.236 4.086 4.320 0.002 0.000 0.710 172 K C -0.376 176.341 176.600 0.194 0.000 1.860 172 K CA 0.951 57.356 56.287 0.198 0.000 1.178 172 K CB -1.070 31.493 32.500 0.105 0.000 2.111 172 K HN 0.249 nan 8.250 nan 0.000 0.526 173 D N -0.004 120.450 120.400 0.090 0.000 2.746 173 D HA -0.171 4.470 4.640 0.002 0.000 0.241 173 D C -0.744 175.585 176.300 0.048 0.000 1.140 173 D CA 1.244 55.267 54.000 0.039 0.000 0.707 173 D CB -1.138 39.657 40.800 -0.008 0.000 1.034 173 D HN 0.322 nan 8.370 nan 0.000 0.423 174 L N -0.080 121.185 121.223 0.070 0.000 2.331 174 L HA 0.455 4.796 4.340 0.002 0.000 0.275 174 L C 1.059 177.951 176.870 0.036 0.000 1.022 174 L CA -0.638 54.247 54.840 0.076 0.000 0.812 174 L CB 1.683 43.799 42.059 0.095 0.000 1.257 174 L HN -0.135 nan 8.230 nan 0.000 0.435 175 T N 1.544 116.116 114.554 0.030 0.000 2.845 175 T HA 0.476 4.828 4.350 0.002 0.000 0.288 175 T C 0.220 174.929 174.700 0.015 0.000 0.980 175 T CA -0.509 61.600 62.100 0.015 0.000 1.071 175 T CB 1.493 70.365 68.868 0.008 0.000 0.941 175 T HN 0.661 nan 8.240 nan 0.000 0.487 176 A N 2.865 125.690 122.820 0.008 0.000 2.388 176 A HA 0.555 4.876 4.320 0.002 0.000 0.257 176 A C -0.039 177.549 177.584 0.006 0.000 1.095 176 A CA -0.502 51.538 52.037 0.006 0.000 0.791 176 A CB 0.209 19.210 19.000 0.001 0.000 1.029 176 A HN 0.682 nan 8.150 nan 0.000 0.489 177 V N 2.280 122.199 119.914 0.007 0.000 2.435 177 V HA 0.411 4.532 4.120 0.002 0.000 0.290 177 V C 0.858 176.957 176.094 0.009 0.000 1.030 177 V CA -0.445 61.858 62.300 0.005 0.000 0.881 177 V CB 1.347 33.174 31.823 0.006 0.000 0.983 177 V HN 1.035 nan 8.190 nan 0.000 0.445 178 S N 2.838 118.541 115.700 0.004 0.000 2.606 178 S HA 0.281 4.752 4.470 0.002 0.000 0.257 178 S C 0.897 175.518 174.600 0.036 0.000 1.327 178 S CA 0.332 58.545 58.200 0.022 0.000 0.984 178 S CB 0.968 64.153 63.200 -0.025 0.000 0.941 178 S HN 1.285 nan 8.310 nan 0.000 0.576 179 S N 0.177 115.930 115.700 0.088 0.000 3.101 179 S HA 0.327 4.798 4.470 0.002 0.000 0.252 179 S C -0.121 174.561 174.600 0.137 0.000 0.920 179 S CA -0.397 57.854 58.200 0.086 0.000 1.158 179 S CB -0.204 63.032 63.200 0.060 0.000 1.125 179 S HN 0.737 nan 8.310 nan 0.000 0.608 180 K N -0.053 120.487 120.400 0.233 0.000 3.020 180 K HA -0.135 4.187 4.320 0.002 0.000 0.266 180 K C -0.943 175.784 176.600 0.212 0.000 1.067 180 K CA 0.658 57.127 56.287 0.303 0.000 0.780 180 K CB -1.822 30.780 32.500 0.169 0.000 1.220 180 K HN 0.574 nan 8.250 nan 0.000 0.483 181 L N 0.154 121.475 121.223 0.162 0.000 2.372 181 L HA 0.368 4.710 4.340 0.002 0.000 0.273 181 L C -0.226 176.585 176.870 -0.099 0.000 0.989 181 L CA -0.045 54.806 54.840 0.019 0.000 0.841 181 L CB 1.908 43.980 42.059 0.022 0.000 1.225 181 L HN 0.032 nan 8.230 nan 0.000 0.414 182 T N 4.464 118.891 114.554 -0.210 0.000 2.928 182 T HA 0.540 4.891 4.350 0.002 0.000 0.284 182 T C -0.138 174.448 174.700 -0.190 0.000 1.008 182 T CA -0.377 61.520 62.100 -0.338 0.000 1.057 182 T CB 0.930 69.537 68.868 -0.436 0.000 1.018 182 T HN 0.331 nan 8.240 nan 0.000 0.493 183 L N 2.878 124.002 121.223 -0.164 0.000 2.276 183 L HA 0.412 4.754 4.340 0.002 0.000 0.286 183 L C 0.962 177.803 176.870 -0.047 0.000 1.061 183 L CA -0.637 54.133 54.840 -0.118 0.000 0.807 183 L CB 0.755 42.720 42.059 -0.156 0.000 1.177 183 L HN 0.533 nan 8.230 nan 0.000 0.429 184 R N 1.983 122.473 120.500 -0.016 0.000 2.488 184 R HA -0.067 4.274 4.340 0.002 0.000 0.317 184 R C 1.020 177.326 176.300 0.010 0.000 0.941 184 R CA 0.556 56.654 56.100 -0.003 0.000 1.076 184 R CB 0.594 30.898 30.300 0.007 0.000 0.917 184 R HN 0.838 nan 8.270 nan 0.000 0.407 185 S N 3.394 119.038 115.700 -0.093 0.000 2.475 185 S HA 0.046 4.517 4.470 0.002 0.000 0.224 185 S C 0.302 174.819 174.600 -0.138 0.000 1.042 185 S CA -0.141 57.968 58.200 -0.152 0.000 0.935 185 S CB 0.185 63.174 63.200 -0.353 0.000 0.801 185 S HN 0.699 nan 8.310 nan 0.000 0.509 186 H N 1.174 120.305 119.070 0.101 0.000 2.488 186 H HA 0.399 4.956 4.556 0.002 0.000 0.322 186 H C 0.822 176.227 175.328 0.128 0.000 1.078 186 H CA -0.699 55.440 56.048 0.151 0.000 1.260 186 H CB 1.258 31.131 29.762 0.185 0.000 1.425 186 H HN 0.170 nan 8.280 nan 0.000 0.471 187 M N 1.782 121.538 119.600 0.260 0.000 2.149 187 M HA -0.171 4.311 4.480 0.002 0.000 0.261 187 M C 2.282 178.630 176.300 0.079 0.000 1.064 187 M CA 1.369 56.732 55.300 0.105 0.000 1.102 187 M CB -0.915 31.780 32.600 0.159 0.000 1.369 187 M HN 0.649 nan 8.290 nan 0.000 0.408 188 T N 0.161 114.912 114.554 0.329 0.000 2.720 188 T HA -0.138 4.214 4.350 0.002 0.000 0.268 188 T C 1.927 176.744 174.700 0.195 0.000 1.037 188 T CA 2.521 64.868 62.100 0.411 0.000 1.144 188 T CB -0.281 68.849 68.868 0.436 0.000 0.864 188 T HN 0.555 nan 8.240 nan 0.000 0.444 189 S N 0.043 115.851 115.700 0.180 0.000 2.442 189 S HA 0.094 4.566 4.470 0.002 0.000 0.236 189 S C 2.283 176.902 174.600 0.032 0.000 1.007 189 S CA 1.156 59.435 58.200 0.132 0.000 0.965 189 S CB -1.013 62.316 63.200 0.215 0.000 0.773 189 S HN 0.671 nan 8.310 nan 0.000 0.504 190 G N -0.102 108.659 108.800 -0.065 0.000 2.453 190 G HA2 0.025 3.987 3.960 0.002 0.000 0.215 190 G HA3 0.025 3.987 3.960 0.002 0.000 0.215 190 G C 1.054 175.836 174.900 -0.197 0.000 1.147 190 G CA 0.073 45.061 45.100 -0.187 0.000 0.802 190 G HN 0.628 nan 8.290 nan 0.000 0.535 191 W N 0.250 121.510 121.300 -0.067 0.000 2.355 191 W HA 0.063 4.724 4.660 0.002 0.000 0.309 191 W C 2.258 178.626 176.519 -0.252 0.000 1.206 191 W CA -0.014 57.249 57.345 -0.137 0.000 1.284 191 W CB -0.387 29.034 29.460 -0.065 0.000 1.145 191 W HN 0.132 nan 8.180 nan 0.000 0.502 192 F N 0.381 120.252 119.950 -0.132 0.000 2.115 192 F HA -0.316 4.213 4.527 0.002 0.000 0.300 192 F C 2.218 177.683 175.800 -0.559 0.000 1.092 192 F CA 1.453 59.126 58.000 -0.544 0.000 1.245 192 F CB -0.940 37.441 39.000 -1.032 0.000 0.995 192 F HN -0.181 nan 8.300 nan 0.000 0.481 193 L N -1.135 119.968 121.223 -0.199 0.000 2.027 193 L HA -0.194 4.147 4.340 0.002 0.000 0.206 193 L C 2.391 179.240 176.870 -0.036 0.000 1.074 193 L CA 1.595 56.375 54.840 -0.100 0.000 0.745 193 L CB -1.119 40.912 42.059 -0.047 0.000 0.898 193 L HN 0.081 nan 8.230 nan 0.000 0.433 194 T N -0.482 114.051 114.554 -0.035 0.000 2.701 194 T HA -0.146 4.205 4.350 0.002 0.000 0.263 194 T C 2.011 176.673 174.700 -0.063 0.000 1.040 194 T CA 1.446 63.520 62.100 -0.044 0.000 1.147 194 T CB -0.250 68.589 68.868 -0.048 0.000 0.865 194 T HN 0.032 nan 8.240 nan 0.000 0.426 195 V N 1.412 121.318 119.914 -0.013 0.000 2.295 195 V HA -0.187 3.935 4.120 0.002 0.000 0.246 195 V C 2.732 178.854 176.094 0.047 0.000 1.049 195 V CA 1.990 64.284 62.300 -0.009 0.000 1.024 195 V CB -1.000 30.869 31.823 0.078 0.000 0.648 195 V HN 0.519 nan 8.190 nan 0.000 0.447 196 S N -0.481 115.261 115.700 0.069 0.000 2.372 196 S HA -0.326 4.146 4.470 0.002 0.000 0.227 196 S C 1.947 176.609 174.600 0.103 0.000 1.044 196 S CA 2.207 60.488 58.200 0.136 0.000 1.050 196 S CB -0.555 62.774 63.200 0.216 0.000 0.901 196 S HN 0.683 nan 8.310 nan 0.000 0.447 197 D N 0.048 120.485 120.400 0.061 0.000 2.312 197 D HA 0.026 4.668 4.640 0.002 0.000 0.211 197 D C 1.799 178.111 176.300 0.019 0.000 0.964 197 D CA 0.499 54.526 54.000 0.045 0.000 0.877 197 D CB 0.051 40.870 40.800 0.032 0.000 0.924 197 D HN 0.420 nan 8.370 nan 0.000 0.515 198 L N 0.183 121.392 121.223 -0.025 0.000 2.240 198 L HA 0.007 4.348 4.340 0.002 0.000 0.211 198 L C 1.137 178.043 176.870 0.059 0.000 1.106 198 L CA 0.224 55.017 54.840 -0.077 0.000 0.793 198 L CB -0.053 41.780 42.059 -0.377 0.000 0.927 198 L HN -0.037 nan 8.230 nan 0.000 0.446 199 M N 1.379 121.056 119.600 0.129 0.000 2.252 199 M HA -0.030 4.451 4.480 0.002 0.000 0.348 199 M C 0.495 176.868 176.300 0.121 0.000 1.334 199 M CA 0.657 56.063 55.300 0.176 0.000 1.071 199 M CB 0.083 32.778 32.600 0.159 0.000 1.763 199 M HN 0.289 nan 8.290 nan 0.000 0.452 200 N N 1.442 120.214 118.700 0.120 0.000 2.800 200 N HA -0.198 4.543 4.740 0.002 0.000 0.250 200 N C 0.173 175.729 175.510 0.076 0.000 1.078 200 N CA 1.373 54.474 53.050 0.085 0.000 0.804 200 N CB -0.854 37.673 38.487 0.067 0.000 1.135 200 N HN 0.661 nan 8.380 nan 0.000 0.565 201 K N 0.306 120.759 120.400 0.088 0.000 2.448 201 K HA 0.187 4.509 4.320 0.002 0.000 0.220 201 K C 0.551 177.203 176.600 0.088 0.000 1.259 201 K CA -0.082 56.247 56.287 0.070 0.000 0.810 201 K CB 0.562 33.092 32.500 0.051 0.000 1.540 201 K HN 0.001 nan 8.250 nan 0.000 0.434 202 K N 3.538 124.003 120.400 0.108 0.000 2.297 202 K HA 0.176 4.497 4.320 0.002 0.000 0.286 202 K C -2.492 174.266 176.600 0.264 0.000 1.053 202 K CA -2.070 54.305 56.287 0.147 0.000 0.940 202 K CB 0.847 33.374 32.500 0.045 0.000 1.019 202 K HN -0.054 nan 8.250 nan 0.000 0.475 203 P HA 0.011 nan 4.420 nan 0.000 0.268 203 P C -0.707 176.687 177.300 0.157 0.000 1.204 203 P CA -0.171 63.015 63.100 0.144 0.000 0.768 203 P CB 0.624 32.375 31.700 0.085 0.000 0.842 204 L N 4.952 126.166 121.223 -0.016 0.000 2.456 204 L HA 0.412 4.753 4.340 0.002 0.000 0.257 204 L C -1.162 175.600 176.870 -0.180 0.000 1.162 204 L CA -1.347 53.319 54.840 -0.291 0.000 0.808 204 L CB -0.760 41.066 42.059 -0.388 0.000 1.136 204 L HN 0.412 nan 8.230 nan 0.000 0.466 205 P HA 0.415 nan 4.420 nan 0.000 0.279 205 P C -1.464 175.624 177.300 -0.354 0.000 1.276 205 P CA -0.352 62.486 63.100 -0.436 0.000 0.801 205 P CB 0.800 32.327 31.700 -0.288 0.000 1.127 206 F N -2.291 117.595 119.950 -0.107 0.000 2.569 206 F HA 0.560 5.089 4.527 0.002 0.000 0.312 206 F C -0.235 175.444 175.800 -0.201 0.000 1.109 206 F CA -1.333 56.597 58.000 -0.117 0.000 0.919 206 F CB 1.546 40.508 39.000 -0.063 0.000 1.211 206 F HN -0.013 nan 8.300 nan 0.000 0.446 207 K N 4.549 124.903 120.400 -0.075 0.000 2.253 207 K HA 0.676 4.998 4.320 0.002 0.000 0.277 207 K C -1.168 175.408 176.600 -0.039 0.000 1.053 207 K CA -0.435 55.613 56.287 -0.399 0.000 0.892 207 K CB 1.503 33.309 32.500 -1.157 0.000 1.102 207 K HN 0.655 nan 8.250 nan 0.000 0.469 208 L N 4.601 125.897 121.223 0.122 0.000 2.365 208 L HA 0.631 4.972 4.340 0.002 0.000 0.273 208 L C -0.514 176.599 176.870 0.404 0.000 1.000 208 L CA -1.216 53.779 54.840 0.260 0.000 0.819 208 L CB 0.926 42.915 42.059 -0.117 0.000 1.284 208 L HN 0.586 nan 8.230 nan 0.000 0.418 209 F N 0.520 120.668 119.950 0.329 0.000 2.620 209 F HA 0.848 5.376 4.527 0.002 0.000 0.320 209 F C -0.519 175.445 175.800 0.273 0.000 1.069 209 F CA -0.866 57.167 58.000 0.055 0.000 0.953 209 F CB 2.200 40.793 39.000 -0.677 0.000 1.322 209 F HN 0.362 nan 8.300 nan 0.000 0.479 210 S N 2.789 118.509 115.700 0.034 0.000 2.550 210 S HA 0.553 5.024 4.470 0.002 0.000 0.274 210 S C -1.665 172.969 174.600 0.058 0.000 1.110 210 S CA -0.505 57.625 58.200 -0.117 0.000 1.013 210 S CB 0.368 63.483 63.200 -0.142 0.000 1.152 210 S HN 0.678 nan 8.310 nan 0.000 0.450 211 I N 4.472 125.107 120.570 0.109 0.000 2.315 211 I HA 0.685 4.857 4.170 0.002 0.000 0.291 211 I C 0.232 176.420 176.117 0.118 0.000 1.006 211 I CA 0.163 61.570 61.300 0.178 0.000 1.265 211 I CB 1.376 39.529 38.000 0.254 0.000 1.387 211 I HN 0.619 nan 8.210 nan 0.000 0.475 212 D N 3.883 124.358 120.400 0.125 0.000 2.692 212 D HA 0.344 4.986 4.640 0.002 0.000 0.290 212 D C -1.021 175.310 176.300 0.052 0.000 1.281 212 D CA -0.842 53.209 54.000 0.084 0.000 0.804 212 D CB 1.655 42.451 40.800 -0.006 0.000 1.331 212 D HN 0.323 nan 8.370 nan 0.000 0.432 213 R N 0.028 120.496 120.500 -0.053 0.000 2.500 213 R HA 0.739 5.080 4.340 0.002 0.000 0.275 213 R C -0.947 175.135 176.300 -0.365 0.000 1.051 213 R CA -0.128 55.769 56.100 -0.338 0.000 1.088 213 R CB 0.730 30.830 30.300 -0.334 0.000 1.063 213 R HN 0.435 nan 8.270 nan 0.000 0.511 214 C N 2.449 121.277 119.300 -0.788 0.000 3.173 214 C HA 0.594 5.055 4.460 0.002 0.000 0.310 214 C C -1.726 172.461 174.990 -1.339 0.000 1.306 214 C CA -0.741 57.842 59.018 -0.724 0.000 1.426 214 C CB 1.465 28.946 27.740 -0.433 0.000 1.800 214 C HN 0.754 nan 8.230 nan 0.000 0.470 215 F N 1.696 121.356 119.950 -0.483 0.000 2.557 215 F HA 0.663 5.191 4.527 0.002 0.000 0.316 215 F C 0.068 175.862 175.800 -0.010 0.000 1.141 215 F CA -0.504 57.386 58.000 -0.183 0.000 0.922 215 F CB 1.189 40.221 39.000 0.053 0.000 1.194 215 F HN 0.326 nan 8.300 nan 0.000 0.443 216 R N 2.704 123.356 120.500 0.253 0.000 2.538 216 R HA 0.470 4.811 4.340 0.002 0.000 0.292 216 R C -0.725 175.475 176.300 -0.167 0.000 1.008 216 R CA -1.017 55.103 56.100 0.034 0.000 0.896 216 R CB 1.744 32.142 30.300 0.163 0.000 1.187 216 R HN 0.825 nan 8.270 nan 0.000 0.440 217 R N 2.545 122.651 120.500 -0.657 0.000 2.484 217 R HA 0.009 4.350 4.340 0.002 0.000 0.293 217 R C -0.836 175.330 176.300 -0.224 0.000 1.023 217 R CA 0.720 56.376 56.100 -0.741 0.000 1.037 217 R CB 0.599 30.431 30.300 -0.781 0.000 0.951 217 R HN 0.466 nan 8.270 nan 0.000 0.418 218 E N 3.839 124.010 120.200 -0.049 0.000 2.260 218 E HA 0.032 4.383 4.350 0.002 0.000 0.266 218 E C -0.190 176.425 176.600 0.026 0.000 0.887 218 E CA -0.518 55.876 56.400 -0.009 0.000 0.777 218 E CB 1.976 31.705 29.700 0.049 0.000 1.205 218 E HN 0.689 nan 8.360 nan 0.000 0.414 219 Q N 1.190 120.988 119.800 -0.003 0.000 2.248 219 Q HA -0.108 4.233 4.340 0.002 0.000 0.208 219 Q C -0.012 176.013 176.000 0.041 0.000 0.984 219 Q CA 1.353 57.166 55.803 0.017 0.000 0.875 219 Q CB 0.242 28.982 28.738 0.003 0.000 0.910 219 Q HN 0.178 nan 8.270 nan 0.000 0.433 220 K N 0.059 120.493 120.400 0.056 0.000 2.582 220 K HA 0.170 4.492 4.320 0.002 0.000 0.259 220 K C -1.574 175.098 176.600 0.121 0.000 0.973 220 K CA -0.189 56.145 56.287 0.079 0.000 0.880 220 K CB 1.803 34.346 32.500 0.072 0.000 1.310 220 K HN -0.040 nan 8.250 nan 0.000 0.443 221 E N 1.875 122.150 120.200 0.125 0.000 2.392 221 E HA 0.075 4.426 4.350 0.002 0.000 0.259 221 E C -0.309 176.379 176.600 0.145 0.000 1.108 221 E CA 0.131 56.628 56.400 0.160 0.000 0.916 221 E CB 0.786 30.577 29.700 0.152 0.000 0.989 221 E HN 0.590 nan 8.360 nan 0.000 0.432 222 D N -0.445 120.040 120.400 0.141 0.000 3.557 222 D HA -0.034 4.608 4.640 0.002 0.000 0.331 222 D C 0.455 176.789 176.300 0.056 0.000 1.442 222 D CA -0.617 53.438 54.000 0.092 0.000 0.971 222 D CB -0.309 40.536 40.800 0.075 0.000 1.423 222 D HN 0.379 nan 8.370 nan 0.000 0.604 223 K N -0.189 120.215 120.400 0.006 0.000 2.211 223 K HA -0.024 4.297 4.320 0.002 0.000 0.203 223 K C 1.001 177.556 176.600 -0.075 0.000 1.050 223 K CA 1.844 58.120 56.287 -0.019 0.000 0.945 223 K CB -0.246 32.242 32.500 -0.021 0.000 0.732 223 K HN 0.305 nan 8.250 nan 0.000 0.451 224 S N -0.404 115.176 115.700 -0.201 0.000 2.701 224 S HA 0.190 4.661 4.470 0.002 0.000 0.242 224 S C -0.456 173.853 174.600 -0.485 0.000 1.025 224 S CA -0.916 57.072 58.200 -0.354 0.000 1.016 224 S CB -0.056 62.858 63.200 -0.477 0.000 0.977 224 S HN 0.272 nan 8.310 nan 0.000 0.546 225 H N 0.521 119.617 119.070 0.044 0.000 2.966 225 H HA 0.599 5.156 4.556 0.002 0.000 0.347 225 H C -1.229 174.154 175.328 0.092 0.000 1.048 225 H CA -0.635 55.440 56.048 0.045 0.000 1.295 225 H CB 1.351 31.137 29.762 0.040 0.000 1.744 225 H HN 0.187 nan 8.280 nan 0.000 0.513 226 L N 2.308 123.678 121.223 0.245 0.000 2.371 226 L HA 0.377 4.718 4.340 0.002 0.000 0.262 226 L C 1.351 178.404 176.870 0.305 0.000 1.006 226 L CA -0.688 54.308 54.840 0.260 0.000 0.818 226 L CB 2.526 44.743 42.059 0.264 0.000 1.354 226 L HN 0.483 nan 8.230 nan 0.000 0.415 227 M N -0.183 119.585 119.600 0.280 0.000 2.288 227 M HA 0.033 4.515 4.480 0.002 0.000 0.266 227 M C 0.211 176.660 176.300 0.249 0.000 1.072 227 M CA 1.108 56.607 55.300 0.332 0.000 1.132 227 M CB -0.019 32.800 32.600 0.365 0.000 1.386 227 M HN 0.627 nan 8.290 nan 0.000 0.432 228 T N 0.143 114.738 114.554 0.067 0.000 2.945 228 T HA 0.577 4.928 4.350 0.002 0.000 0.286 228 T C -0.941 173.612 174.700 -0.246 0.000 1.025 228 T CA -0.503 61.343 62.100 -0.425 0.000 1.039 228 T CB 1.476 70.058 68.868 -0.476 0.000 1.068 228 T HN 0.279 nan 8.240 nan 0.000 0.497 229 Y N -1.734 118.296 120.300 -0.450 0.000 2.852 229 Y HA 0.636 5.187 4.550 0.002 0.000 0.350 229 Y C -1.524 174.077 175.900 -0.499 0.000 1.272 229 Y CA -1.601 56.316 58.100 -0.305 0.000 1.086 229 Y CB 0.620 39.025 38.460 -0.092 0.000 1.408 229 Y HN 0.665 nan 8.280 nan 0.000 0.447 230 H N 0.004 119.171 119.070 0.163 0.000 2.572 230 H HA 0.740 5.298 4.556 0.002 0.000 0.359 230 H C -1.134 174.316 175.328 0.202 0.000 1.134 230 H CA -0.888 55.219 56.048 0.100 0.000 1.187 230 H CB 2.141 31.938 29.762 0.058 0.000 1.597 230 H HN 0.724 nan 8.280 nan 0.000 0.524 231 S N 1.706 117.575 115.700 0.282 0.000 2.561 231 S HA 0.720 5.192 4.470 0.002 0.000 0.303 231 S C -0.730 174.013 174.600 0.238 0.000 1.110 231 S CA -0.678 57.678 58.200 0.260 0.000 1.034 231 S CB 0.454 63.818 63.200 0.274 0.000 1.010 231 S HN 0.844 nan 8.310 nan 0.000 0.482 232 A N 3.421 126.389 122.820 0.247 0.000 2.328 232 A HA 0.750 5.072 4.320 0.002 0.000 0.284 232 A C 0.172 177.953 177.584 0.328 0.000 1.160 232 A CA -0.382 51.835 52.037 0.300 0.000 0.818 232 A CB 0.671 19.865 19.000 0.323 0.000 1.087 232 A HN 0.834 nan 8.150 nan 0.000 0.504 233 S N -0.001 115.895 115.700 0.328 0.000 2.537 233 S HA 0.674 5.145 4.470 0.002 0.000 0.270 233 S C -0.800 174.021 174.600 0.367 0.000 1.142 233 S CA -0.037 58.411 58.200 0.414 0.000 0.870 233 S CB 0.979 64.504 63.200 0.542 0.000 1.112 233 S HN 1.811 nan 8.310 nan 0.000 0.466 234 C N 1.765 121.223 119.300 0.264 0.000 3.090 234 C HA 1.031 5.493 4.460 0.002 0.000 0.305 234 C C -0.508 174.265 174.990 -0.361 0.000 1.292 234 C CA -0.641 58.377 59.018 -0.000 0.000 1.482 234 C CB 0.543 28.316 27.740 0.054 0.000 1.897 234 C HN 1.179 nan 8.230 nan 0.000 0.469 235 A N 1.846 124.262 122.820 -0.673 0.000 2.381 235 A HA 0.833 5.154 4.320 0.002 0.000 0.299 235 A C -1.057 176.342 177.584 -0.309 0.000 1.049 235 A CA -0.428 51.186 52.037 -0.705 0.000 0.715 235 A CB 0.698 18.936 19.000 -1.270 0.000 1.222 235 A HN 0.933 nan 8.150 nan 0.000 0.428 236 I N 2.456 122.901 120.570 -0.209 0.000 2.382 236 I HA 0.535 4.706 4.170 0.002 0.000 0.285 236 I C 0.391 176.400 176.117 -0.180 0.000 1.007 236 I CA -0.370 60.830 61.300 -0.166 0.000 1.142 236 I CB 1.747 39.652 38.000 -0.158 0.000 1.289 236 I HN 0.716 nan 8.210 nan 0.000 0.453 237 A N 4.993 127.695 122.820 -0.196 0.000 2.318 237 A HA 0.966 5.287 4.320 0.002 0.000 0.324 237 A C 0.013 177.341 177.584 -0.427 0.000 1.170 237 A CA -0.408 51.468 52.037 -0.268 0.000 0.810 237 A CB 1.346 20.233 19.000 -0.188 0.000 1.198 237 A HN 0.898 nan 8.150 nan 0.000 0.484 238 G N 0.639 109.267 108.800 -0.286 0.000 2.368 238 G HA2 0.445 4.406 3.960 0.002 0.000 0.293 238 G HA3 0.445 4.406 3.960 0.002 0.000 0.293 238 G C -1.261 173.541 174.900 -0.164 0.000 1.467 238 G CA -0.839 44.102 45.100 -0.265 0.000 0.804 238 G HN 0.775 nan 8.290 nan 0.000 0.535 239 E N -0.243 119.874 120.200 -0.138 0.000 2.465 239 E HA 0.413 4.764 4.350 0.002 0.000 0.260 239 E C 1.363 177.908 176.600 -0.091 0.000 0.980 239 E CA 1.989 58.332 56.400 -0.095 0.000 0.927 239 E CB 0.382 30.034 29.700 -0.080 0.000 0.934 239 E HN 2.054 nan 8.360 nan 0.000 0.459 240 G N 2.755 111.510 108.800 -0.074 0.000 2.179 240 G HA2 -0.256 3.706 3.960 0.002 0.000 0.257 240 G HA3 -0.256 3.706 3.960 0.002 0.000 0.257 240 G C 0.080 174.930 174.900 -0.085 0.000 1.010 240 G CA 0.203 45.261 45.100 -0.070 0.000 0.736 240 G HN 0.464 nan 8.290 nan 0.000 0.513 241 V N 1.658 121.514 119.914 -0.097 0.000 2.583 241 V HA 0.600 4.721 4.120 0.002 0.000 0.287 241 V C 0.429 176.461 176.094 -0.102 0.000 1.051 241 V CA 0.408 62.639 62.300 -0.115 0.000 1.010 241 V CB 1.413 33.155 31.823 -0.135 0.000 0.988 241 V HN 0.700 nan 8.190 nan 0.000 0.478 242 D N 2.979 123.308 120.400 -0.119 0.000 2.838 242 D HA 0.232 4.874 4.640 0.002 0.000 0.334 242 D C 0.890 177.107 176.300 -0.139 0.000 1.315 242 D CA -0.780 53.157 54.000 -0.105 0.000 0.917 242 D CB 0.820 41.571 40.800 -0.081 0.000 1.435 242 D HN 0.215 nan 8.370 nan 0.000 0.517 243 I N 0.279 120.788 120.570 -0.103 0.000 2.236 243 I HA -0.293 3.878 4.170 0.002 0.000 0.249 243 I C 1.690 177.652 176.117 -0.258 0.000 1.102 243 I CA 1.234 62.477 61.300 -0.095 0.000 1.365 243 I CB -0.475 37.519 38.000 -0.009 0.000 1.051 243 I HN 0.330 nan 8.210 nan 0.000 0.420 244 N N 0.837 119.407 118.700 -0.217 0.000 2.149 244 N HA -0.205 4.536 4.740 0.002 0.000 0.188 244 N C 1.343 176.664 175.510 -0.314 0.000 1.019 244 N CA 1.507 54.407 53.050 -0.251 0.000 0.857 244 N CB -0.434 37.955 38.487 -0.163 0.000 0.997 244 N HN 0.450 nan 8.380 nan 0.000 0.426 245 D N 0.612 120.842 120.400 -0.283 0.000 2.117 245 D HA -0.093 4.548 4.640 0.002 0.000 0.197 245 D C 1.997 178.044 176.300 -0.421 0.000 0.987 245 D CA 1.068 54.903 54.000 -0.275 0.000 0.829 245 D CB -0.421 40.253 40.800 -0.210 0.000 0.961 245 D HN 0.321 nan 8.370 nan 0.000 0.460 246 G N 1.320 109.704 108.800 -0.693 0.000 2.446 246 G HA2 -0.284 3.678 3.960 0.002 0.000 0.217 246 G HA3 -0.284 3.678 3.960 0.002 0.000 0.217 246 G C 1.680 175.770 174.900 -1.351 0.000 1.168 246 G CA 0.733 45.014 45.100 -1.365 0.000 0.771 246 G HN 0.273 nan 8.290 nan 0.000 0.551 247 K N 0.550 120.262 120.400 -1.147 0.000 2.097 247 K HA 0.128 4.449 4.320 0.002 0.000 0.205 247 K C 2.920 179.291 176.600 -0.381 0.000 1.050 247 K CA 0.898 56.653 56.287 -0.886 0.000 0.938 247 K CB -0.171 31.686 32.500 -1.072 0.000 0.718 247 K HN 0.273 nan 8.250 nan 0.000 0.442 248 A N 1.320 123.940 122.820 -0.334 0.000 1.898 248 A HA -0.103 4.219 4.320 0.002 0.000 0.216 248 A C 2.104 179.596 177.584 -0.153 0.000 1.181 248 A CA 1.163 53.085 52.037 -0.192 0.000 0.620 248 A CB -0.467 18.442 19.000 -0.152 0.000 0.819 248 A HN 0.144 nan 8.150 nan 0.000 0.442 249 I N -0.363 120.111 120.570 -0.160 0.000 2.233 249 I HA -0.208 3.963 4.170 0.002 0.000 0.243 249 I C 2.990 179.026 176.117 -0.135 0.000 1.093 249 I CA 0.850 62.090 61.300 -0.099 0.000 1.380 249 I CB -0.430 37.554 38.000 -0.027 0.000 1.067 249 I HN 0.334 nan 8.210 nan 0.000 0.413 250 A N 0.558 123.305 122.820 -0.123 0.000 1.940 250 A HA -0.340 3.982 4.320 0.002 0.000 0.221 250 A C 2.297 179.782 177.584 -0.164 0.000 1.190 250 A CA 2.510 54.540 52.037 -0.011 0.000 0.647 250 A CB -0.787 18.379 19.000 0.278 0.000 0.821 250 A HN 0.561 nan 8.150 nan 0.000 0.457 251 E N -1.065 118.942 120.200 -0.322 0.000 2.028 251 E HA -0.047 4.304 4.350 0.002 0.000 0.190 251 E C 2.186 178.630 176.600 -0.260 0.000 0.984 251 E CA 0.904 56.901 56.400 -0.672 0.000 0.800 251 E CB -0.499 28.872 29.700 -0.549 0.000 0.758 251 E HN 0.477 nan 8.360 nan 0.000 0.448 252 G N 1.364 110.075 108.800 -0.149 0.000 2.440 252 G HA2 -0.274 3.688 3.960 0.002 0.000 0.218 252 G HA3 -0.274 3.688 3.960 0.002 0.000 0.218 252 G C 1.506 176.379 174.900 -0.045 0.000 1.154 252 G CA 0.941 46.002 45.100 -0.066 0.000 0.767 252 G HN 0.250 nan 8.290 nan 0.000 0.552 253 L N 0.113 121.271 121.223 -0.109 0.000 1.961 253 L HA 0.139 4.480 4.340 0.002 0.000 0.209 253 L C 2.810 179.758 176.870 0.130 0.000 1.075 253 L CA 1.322 56.091 54.840 -0.119 0.000 0.749 253 L CB -0.368 41.507 42.059 -0.307 0.000 0.890 253 L HN 0.168 nan 8.230 nan 0.000 0.433 254 L N -0.760 120.549 121.223 0.144 0.000 2.275 254 L HA -0.139 4.202 4.340 0.002 0.000 0.215 254 L C 2.515 179.769 176.870 0.641 0.000 1.119 254 L CA 1.112 56.174 54.840 0.370 0.000 0.790 254 L CB -0.655 41.608 42.059 0.340 0.000 0.919 254 L HN 0.481 nan 8.230 nan 0.000 0.443 255 S N -1.189 114.818 115.700 0.511 0.000 2.436 255 S HA -0.174 4.298 4.470 0.002 0.000 0.228 255 S C 1.738 176.507 174.600 0.283 0.000 1.014 255 S CA 0.387 58.862 58.200 0.458 0.000 0.950 255 S CB -0.225 63.181 63.200 0.343 0.000 0.784 255 S HN 0.470 nan 8.310 nan 0.000 0.504 256 Q N -0.301 119.659 119.800 0.267 0.000 2.515 256 Q HA 0.149 4.491 4.340 0.002 0.000 0.212 256 Q C -0.114 175.903 176.000 0.028 0.000 0.970 256 Q CA 0.649 56.525 55.803 0.123 0.000 0.941 256 Q CB -0.190 28.587 28.738 0.066 0.000 0.998 256 Q HN 0.652 nan 8.270 nan 0.000 0.518 257 F N -0.948 119.080 119.950 0.130 0.000 2.772 257 F HA 0.317 4.846 4.527 0.002 0.000 0.302 257 F C 1.155 176.932 175.800 -0.038 0.000 1.136 257 F CA -0.018 58.044 58.000 0.103 0.000 1.322 257 F CB 0.896 40.040 39.000 0.241 0.000 0.967 257 F HN 0.023 nan 8.300 nan 0.000 0.513 258 G N -0.077 108.742 108.800 0.031 0.000 2.155 258 G HA2 -0.332 3.629 3.960 0.002 0.000 0.257 258 G HA3 -0.332 3.629 3.960 0.002 0.000 0.257 258 G C 0.172 174.733 174.900 -0.566 0.000 0.983 258 G CA -0.334 44.625 45.100 -0.235 0.000 0.676 258 G HN 0.252 nan 8.290 nan 0.000 0.528 259 F N 0.457 120.325 119.950 -0.137 0.000 2.412 259 F HA 0.510 5.039 4.527 0.002 0.000 0.348 259 F C 1.749 177.377 175.800 -0.287 0.000 1.102 259 F CA 0.665 58.495 58.000 -0.284 0.000 1.196 259 F CB 1.464 40.344 39.000 -0.201 0.000 1.144 259 F HN -0.017 nan 8.300 nan 0.000 0.541 260 T N 0.567 114.999 114.554 -0.203 0.000 3.044 260 T HA 0.027 4.378 4.350 0.002 0.000 0.237 260 T C 0.490 175.080 174.700 -0.182 0.000 1.001 260 T CA 0.267 62.290 62.100 -0.129 0.000 1.160 260 T CB -0.039 68.776 68.868 -0.089 0.000 0.889 260 T HN 0.333 nan 8.240 nan 0.000 0.442 261 N N -0.166 118.293 118.700 -0.401 0.000 2.471 261 N HA 0.597 5.339 4.740 0.002 0.000 0.288 261 N C -1.788 173.377 175.510 -0.575 0.000 1.220 261 N CA -0.732 52.154 53.050 -0.274 0.000 0.893 261 N CB 1.149 39.511 38.487 -0.207 0.000 1.256 261 N HN 0.040 nan 8.380 nan 0.000 0.534 262 F N -0.151 119.983 119.950 0.307 0.000 2.608 262 F HA 0.439 4.967 4.527 0.002 0.000 0.309 262 F C 0.053 175.879 175.800 0.043 0.000 1.103 262 F CA -0.766 57.349 58.000 0.192 0.000 0.954 262 F CB 1.865 40.799 39.000 -0.109 0.000 1.267 262 F HN 0.085 nan 8.300 nan 0.000 0.444 263 K N 2.003 122.417 120.400 0.024 0.000 2.318 263 K HA 0.645 4.966 4.320 0.002 0.000 0.249 263 K C -1.643 174.741 176.600 -0.358 0.000 0.942 263 K CA -0.790 55.362 56.287 -0.224 0.000 0.808 263 K CB 2.377 34.646 32.500 -0.385 0.000 1.189 263 K HN 0.484 nan 8.250 nan 0.000 0.428 264 F N 2.731 122.755 119.950 0.124 0.000 2.453 264 F HA 0.377 4.905 4.527 0.002 0.000 0.358 264 F C -0.005 175.809 175.800 0.024 0.000 1.129 264 F CA -0.728 57.341 58.000 0.115 0.000 1.200 264 F CB 0.452 39.545 39.000 0.156 0.000 1.431 264 F HN 0.190 nan 8.300 nan 0.000 0.503 265 I N 4.250 124.900 120.570 0.133 0.000 2.496 265 I HA 0.178 4.350 4.170 0.002 0.000 0.285 265 I C -2.121 174.016 176.117 0.034 0.000 1.080 265 I CA -1.846 59.476 61.300 0.037 0.000 1.404 265 I CB 0.694 38.678 38.000 -0.027 0.000 1.403 265 I HN 0.163 nan 8.210 nan 0.000 0.539 266 P HA 0.025 nan 4.420 nan 0.000 0.271 266 P C -0.845 176.447 177.300 -0.015 0.000 1.216 266 P CA -0.250 62.833 63.100 -0.027 0.000 0.771 266 P CB 0.470 32.157 31.700 -0.022 0.000 0.864 267 D N 2.297 122.680 120.400 -0.029 0.000 2.343 267 D HA -0.005 4.637 4.640 0.002 0.000 0.255 267 D C 0.974 177.282 176.300 0.013 0.000 1.187 267 D CA 0.079 54.081 54.000 0.003 0.000 0.875 267 D CB 0.522 41.321 40.800 -0.001 0.000 1.136 267 D HN 0.327 nan 8.370 nan 0.000 0.469 268 E N 2.643 122.858 120.200 0.024 0.000 2.265 268 E HA -0.178 4.173 4.350 0.002 0.000 0.196 268 E C 1.411 178.030 176.600 0.032 0.000 0.996 268 E CA 0.733 57.147 56.400 0.023 0.000 0.832 268 E CB 0.348 30.063 29.700 0.024 0.000 0.756 268 E HN 0.494 nan 8.360 nan 0.000 0.491 269 K N 0.932 121.357 120.400 0.042 0.000 2.009 269 K HA -0.140 4.181 4.320 0.002 0.000 0.210 269 K C 0.439 177.071 176.600 0.053 0.000 1.049 269 K CA 0.990 57.309 56.287 0.054 0.000 0.929 269 K CB -0.097 32.447 32.500 0.073 0.000 0.714 269 K HN -0.059 nan 8.250 nan 0.000 0.440 270 K N 1.193 121.624 120.400 0.051 0.000 3.393 270 K HA -0.109 4.212 4.320 0.002 0.000 0.272 270 K C -1.046 175.592 176.600 0.062 0.000 1.004 270 K CA -0.044 56.273 56.287 0.051 0.000 0.764 270 K CB -1.667 30.857 32.500 0.039 0.000 1.373 270 K HN 0.138 nan 8.250 nan 0.000 0.458 271 S N 1.115 116.855 115.700 0.066 0.000 2.537 271 S HA 0.009 4.480 4.470 0.002 0.000 0.286 271 S C 1.190 175.778 174.600 -0.020 0.000 1.299 271 S CA -0.208 58.015 58.200 0.039 0.000 1.067 271 S CB 0.840 64.025 63.200 -0.025 0.000 0.864 271 S HN 0.244 nan 8.310 nan 0.000 0.494 272 K N 1.560 122.007 120.400 0.079 0.000 2.458 272 K HA 0.006 4.328 4.320 0.002 0.000 0.194 272 K C 0.646 177.312 176.600 0.110 0.000 1.024 272 K CA 0.312 56.653 56.287 0.089 0.000 1.108 272 K CB -0.056 32.508 32.500 0.107 0.000 0.846 272 K HN 0.872 nan 8.250 nan 0.000 0.518 273 Y N -2.175 118.139 120.300 0.022 0.000 2.466 273 Y HA 0.217 4.768 4.550 0.002 0.000 0.272 273 Y C -0.200 175.761 175.900 0.101 0.000 1.169 273 Y CA -0.819 57.259 58.100 -0.037 0.000 1.285 273 Y CB -0.255 38.046 38.460 -0.266 0.000 1.078 273 Y HN -0.134 nan 8.280 nan 0.000 0.523 274 Y N 0.817 120.989 120.300 -0.214 0.000 2.393 274 Y HA 0.335 4.887 4.550 0.002 0.000 0.341 274 Y C 0.633 176.523 175.900 -0.016 0.000 0.988 274 Y CA -1.714 56.324 58.100 -0.104 0.000 1.078 274 Y CB 1.582 39.898 38.460 -0.240 0.000 1.203 274 Y HN -0.137 nan 8.280 nan 0.000 0.453 275 T N 5.896 120.576 114.554 0.210 0.000 2.923 275 T HA -0.088 4.263 4.350 0.002 0.000 0.304 275 T C -1.613 173.130 174.700 0.071 0.000 1.044 275 T CA -0.652 61.516 62.100 0.114 0.000 1.141 275 T CB 0.386 69.303 68.868 0.082 0.000 1.023 275 T HN 0.505 nan 8.240 nan 0.000 0.533 276 P HA -0.187 nan 4.420 nan 0.000 0.210 276 P C 1.178 178.487 177.300 0.014 0.000 1.151 276 P CA 1.401 64.522 63.100 0.036 0.000 0.949 276 P CB 0.107 31.826 31.700 0.031 0.000 0.786 277 E N -1.517 118.686 120.200 0.005 0.000 2.511 277 E HA 0.004 4.356 4.350 0.002 0.000 0.196 277 E C 1.036 177.618 176.600 -0.030 0.000 1.066 277 E CA 0.287 56.682 56.400 -0.009 0.000 0.871 277 E CB -0.366 29.331 29.700 -0.005 0.000 0.863 277 E HN 0.266 nan 8.360 nan 0.000 0.520 278 T N 0.131 114.660 114.554 -0.041 0.000 2.833 278 T HA 0.008 4.359 4.350 0.002 0.000 0.312 278 T C -0.307 174.288 174.700 -0.175 0.000 1.085 278 T CA -0.157 61.887 62.100 -0.094 0.000 0.955 278 T CB 0.496 69.309 68.868 -0.092 0.000 1.353 278 T HN 0.217 nan 8.240 nan 0.000 0.544 279 Q N 0.735 120.318 119.800 -0.363 0.000 2.344 279 Q HA -0.117 4.225 4.340 0.002 0.000 0.320 279 Q C -1.487 174.277 176.000 -0.393 0.000 1.238 279 Q CA 0.225 55.742 55.803 -0.476 0.000 0.798 279 Q CB -1.283 27.320 28.738 -0.226 0.000 0.929 279 Q HN 0.693 nan 8.270 nan 0.000 0.314 280 T N 3.880 118.025 114.554 -0.680 0.000 2.912 280 T HA 0.565 4.916 4.350 0.002 0.000 0.288 280 T C -0.716 173.706 174.700 -0.464 0.000 1.030 280 T CA -0.518 61.214 62.100 -0.614 0.000 1.020 280 T CB 1.317 69.574 68.868 -1.018 0.000 1.056 280 T HN 0.489 nan 8.240 nan 0.000 0.480 281 E N 0.937 121.043 120.200 -0.156 0.000 2.133 281 E HA 0.572 4.924 4.350 0.002 0.000 0.274 281 E C -1.013 175.632 176.600 0.075 0.000 0.930 281 E CA -0.944 55.430 56.400 -0.044 0.000 0.770 281 E CB 1.098 30.819 29.700 0.035 0.000 1.104 281 E HN 0.190 nan 8.360 nan 0.000 0.403 282 V N 3.924 123.862 119.914 0.040 0.000 2.530 282 V HA 0.105 4.226 4.120 0.002 0.000 0.282 282 V C -0.890 175.175 176.094 -0.049 0.000 1.048 282 V CA -0.334 62.029 62.300 0.105 0.000 0.997 282 V CB -0.310 31.631 31.823 0.197 0.000 0.987 282 V HN 0.612 nan 8.190 nan 0.000 0.477 283 Y N 3.085 123.378 120.300 -0.011 0.000 2.345 283 Y HA 0.666 5.217 4.550 0.002 0.000 0.331 283 Y C 0.456 176.479 175.900 0.206 0.000 0.959 283 Y CA -0.394 57.757 58.100 0.084 0.000 1.204 283 Y CB 1.594 40.096 38.460 0.070 0.000 1.135 283 Y HN 0.734 nan 8.280 nan 0.000 0.477 284 A N 3.408 126.274 122.820 0.076 0.000 2.303 284 A HA 0.542 4.863 4.320 0.002 0.000 0.317 284 A C -1.732 175.779 177.584 -0.121 0.000 1.149 284 A CA -0.575 51.325 52.037 -0.229 0.000 0.822 284 A CB 0.485 18.986 19.000 -0.832 0.000 1.131 284 A HN 0.713 nan 8.150 nan 0.000 0.493 285 Y N 0.717 120.628 120.300 -0.648 0.000 2.342 285 Y HA 0.526 5.077 4.550 0.002 0.000 0.334 285 Y C -0.232 175.533 175.900 -0.226 0.000 1.067 285 Y CA 0.006 57.615 58.100 -0.818 0.000 1.128 285 Y CB 1.026 38.499 38.460 -1.646 0.000 1.200 285 Y HN 0.810 nan 8.280 nan 0.000 0.464 286 H N 7.317 125.913 119.070 -0.791 0.000 2.547 286 H HA 0.343 4.900 4.556 0.002 0.000 0.342 286 H C -2.181 172.665 175.328 -0.804 0.000 1.048 286 H CA -2.444 53.226 56.048 -0.630 0.000 1.204 286 H CB 2.195 31.622 29.762 -0.559 0.000 1.493 286 H HN 0.444 nan 8.280 nan 0.000 0.511 287 P HA -0.134 nan 4.420 nan 0.000 0.215 287 P C 1.137 178.388 177.300 -0.080 0.000 1.157 287 P CA 1.132 64.132 63.100 -0.167 0.000 0.859 287 P CB 0.391 32.045 31.700 -0.076 0.000 0.786 288 K N -0.314 120.121 120.400 0.058 0.000 2.015 288 K HA -0.150 4.171 4.320 0.002 0.000 0.216 288 K C 1.918 178.471 176.600 -0.079 0.000 1.052 288 K CA 1.337 57.633 56.287 0.014 0.000 0.937 288 K CB -1.092 31.418 32.500 0.017 0.000 0.719 288 K HN 0.130 nan 8.250 nan 0.000 0.446 289 L N 0.889 122.031 121.223 -0.134 0.000 2.217 289 L HA -0.026 4.315 4.340 0.002 0.000 0.211 289 L C 0.793 177.559 176.870 -0.173 0.000 1.107 289 L CA 1.071 55.804 54.840 -0.177 0.000 0.783 289 L CB -0.938 40.995 42.059 -0.210 0.000 0.919 289 L HN 0.354 nan 8.230 nan 0.000 0.442 290 K N 1.341 121.583 120.400 -0.264 0.000 3.244 290 K HA -0.198 4.124 4.320 0.002 0.000 0.270 290 K C -0.021 176.455 176.600 -0.205 0.000 1.016 290 K CA 0.608 56.759 56.287 -0.225 0.000 0.754 290 K CB -0.958 31.518 32.500 -0.039 0.000 1.326 290 K HN 0.558 nan 8.250 nan 0.000 0.465 291 E N -0.393 119.509 120.200 -0.498 0.000 2.422 291 E HA 0.202 4.553 4.350 0.002 0.000 0.289 291 E C -1.189 175.276 176.600 -0.224 0.000 0.985 291 E CA -0.658 55.638 56.400 -0.174 0.000 0.812 291 E CB 0.887 30.545 29.700 -0.070 0.000 1.226 291 E HN 0.179 nan 8.360 nan 0.000 0.419 292 W N 4.265 125.634 121.300 0.115 0.000 2.272 292 W HA 0.464 5.126 4.660 0.002 0.000 0.318 292 W C -0.279 176.333 176.519 0.156 0.000 1.255 292 W CA -0.208 57.245 57.345 0.180 0.000 1.200 292 W CB 0.638 30.226 29.460 0.214 0.000 1.170 292 W HN 0.246 nan 8.180 nan 0.000 0.549 293 L N 2.493 123.930 121.223 0.357 0.000 2.436 293 L HA 0.291 4.633 4.340 0.002 0.000 0.268 293 L C -0.049 176.787 176.870 -0.057 0.000 0.974 293 L CA -1.285 53.654 54.840 0.164 0.000 0.826 293 L CB 1.885 43.999 42.059 0.091 0.000 1.291 293 L HN 0.406 nan 8.230 nan 0.000 0.406 294 E N 1.674 121.663 120.200 -0.352 0.000 2.414 294 E HA 0.150 4.502 4.350 0.002 0.000 0.263 294 E C -0.152 176.240 176.600 -0.346 0.000 1.000 294 E CA 0.205 56.151 56.400 -0.757 0.000 0.914 294 E CB 1.414 30.643 29.700 -0.786 0.000 0.948 294 E HN 0.464 nan 8.360 nan 0.000 0.444 295 V N 2.349 122.075 119.914 -0.313 0.000 3.110 295 V HA 0.489 4.610 4.120 0.002 0.000 0.233 295 V C -0.346 175.666 176.094 -0.136 0.000 1.550 295 V CA 0.816 62.983 62.300 -0.222 0.000 1.186 295 V CB 0.293 31.896 31.823 -0.366 0.000 1.052 295 V HN 0.763 nan 8.190 nan 0.000 0.452 296 A N -0.466 122.297 122.820 -0.096 0.000 2.524 296 A HA 0.905 5.226 4.320 0.002 0.000 0.286 296 A C -0.584 177.022 177.584 0.038 0.000 1.203 296 A CA -0.148 51.896 52.037 0.012 0.000 0.736 296 A CB 2.005 21.047 19.000 0.070 0.000 1.322 296 A HN 0.293 nan 8.150 nan 0.000 0.424 297 T N 0.847 115.464 114.554 0.105 0.000 3.105 297 T HA 0.605 4.956 4.350 0.002 0.000 0.321 297 T C -1.357 173.428 174.700 0.142 0.000 1.135 297 T CA -0.159 61.974 62.100 0.056 0.000 1.053 297 T CB 0.644 69.554 68.868 0.070 0.000 1.133 297 T HN 1.057 nan 8.240 nan 0.000 0.463 298 F N 0.398 120.350 119.950 0.004 0.000 2.603 298 F HA 1.007 5.536 4.527 0.002 0.000 0.317 298 F C -0.003 175.558 175.800 -0.398 0.000 1.066 298 F CA -1.051 56.885 58.000 -0.107 0.000 0.941 298 F CB 1.336 40.280 39.000 -0.093 0.000 1.291 298 F HN 0.777 nan 8.300 nan 0.000 0.472 299 G N 0.153 108.674 108.800 -0.465 0.000 2.682 299 G HA2 0.573 4.535 3.960 0.002 0.000 0.290 299 G HA3 0.573 4.535 3.960 0.002 0.000 0.290 299 G C -2.422 172.143 174.900 -0.557 0.000 1.425 299 G CA -0.997 43.452 45.100 -1.085 0.000 0.807 299 G HN 0.712 nan 8.290 nan 0.000 0.482 300 V N 1.046 120.760 119.914 -0.333 0.000 2.384 300 V HA 0.340 4.461 4.120 0.002 0.000 0.287 300 V C -0.745 175.463 176.094 0.190 0.000 1.020 300 V CA -0.942 61.298 62.300 -0.100 0.000 0.850 300 V CB 0.848 32.639 31.823 -0.055 0.000 0.987 300 V HN 0.545 nan 8.190 nan 0.000 0.436 301 Y N 2.099 122.563 120.300 0.273 0.000 2.702 301 Y HA 0.059 4.610 4.550 0.002 0.000 0.336 301 Y C 1.288 177.333 175.900 0.241 0.000 1.235 301 Y CA 0.166 58.459 58.100 0.322 0.000 1.492 301 Y CB 0.398 38.980 38.460 0.203 0.000 1.308 301 Y HN 0.655 nan 8.280 nan 0.000 0.589 302 S N 4.556 120.507 115.700 0.420 0.000 2.537 302 S HA 0.076 4.548 4.470 0.002 0.000 0.286 302 S C -1.412 173.335 174.600 0.245 0.000 1.299 302 S CA -1.233 57.123 58.200 0.259 0.000 1.067 302 S CB 0.561 63.878 63.200 0.196 0.000 0.864 302 S HN 0.430 nan 8.310 nan 0.000 0.494 303 P HA -0.148 nan 4.420 nan 0.000 0.217 303 P C 1.455 178.832 177.300 0.129 0.000 1.148 303 P CA 0.842 64.029 63.100 0.144 0.000 0.834 303 P CB -0.013 31.746 31.700 0.098 0.000 0.783 304 V N 0.183 120.163 119.914 0.110 0.000 2.233 304 V HA -0.288 3.834 4.120 0.002 0.000 0.247 304 V C 2.488 178.621 176.094 0.065 0.000 1.050 304 V CA 2.486 64.830 62.300 0.074 0.000 1.010 304 V CB -1.759 30.099 31.823 0.058 0.000 0.637 304 V HN 0.129 nan 8.190 nan 0.000 0.444 305 A N -0.670 122.199 122.820 0.083 0.000 1.930 305 A HA -0.114 4.208 4.320 0.002 0.000 0.217 305 A C 2.229 179.919 177.584 0.177 0.000 1.175 305 A CA 1.640 53.677 52.037 0.000 0.000 0.627 305 A CB -0.522 18.404 19.000 -0.122 0.000 0.815 305 A HN 0.495 nan 8.150 nan 0.000 0.443 306 L N 0.351 121.779 121.223 0.341 0.000 2.017 306 L HA -0.192 4.149 4.340 0.002 0.000 0.208 306 L C 2.994 180.025 176.870 0.267 0.000 1.073 306 L CA 1.748 56.829 54.840 0.402 0.000 0.745 306 L CB -0.400 41.853 42.059 0.323 0.000 0.894 306 L HN 0.577 nan 8.230 nan 0.000 0.432 307 S N -1.041 114.757 115.700 0.164 0.000 2.428 307 S HA -0.130 4.342 4.470 0.002 0.000 0.230 307 S C 1.823 176.455 174.600 0.054 0.000 1.014 307 S CA 0.518 58.780 58.200 0.103 0.000 0.957 307 S CB -0.264 62.979 63.200 0.071 0.000 0.784 307 S HN 0.333 nan 8.310 nan 0.000 0.499 308 K N 0.100 120.506 120.400 0.011 0.000 2.280 308 K HA -0.019 4.302 4.320 0.002 0.000 0.202 308 K C 0.642 177.103 176.600 -0.232 0.000 1.047 308 K CA 1.168 57.378 56.287 -0.129 0.000 0.942 308 K CB -0.206 32.163 32.500 -0.217 0.000 0.739 308 K HN 0.537 nan 8.250 nan 0.000 0.457 309 Y N -0.302 120.015 120.300 0.028 0.000 2.507 309 Y HA 0.161 4.713 4.550 0.002 0.000 0.254 309 Y C 0.976 176.927 175.900 0.085 0.000 1.171 309 Y CA -0.013 58.127 58.100 0.067 0.000 1.238 309 Y CB 1.206 39.755 38.460 0.147 0.000 1.148 309 Y HN 0.138 nan 8.280 nan 0.000 0.525 310 G N 1.680 110.584 108.800 0.172 0.000 2.272 310 G HA2 -0.301 3.660 3.960 0.002 0.000 0.280 310 G HA3 -0.301 3.660 3.960 0.002 0.000 0.280 310 G C -0.240 174.753 174.900 0.154 0.000 1.067 310 G CA 0.043 45.222 45.100 0.132 0.000 0.902 310 G HN 0.377 nan 8.290 nan 0.000 0.500 311 I N 0.440 121.120 120.570 0.183 0.000 2.328 311 I HA 0.261 4.433 4.170 0.002 0.000 0.287 311 I C 0.508 176.700 176.117 0.126 0.000 1.012 311 I CA -0.923 60.477 61.300 0.167 0.000 1.195 311 I CB 1.234 39.360 38.000 0.209 0.000 1.350 311 I HN -0.036 nan 8.210 nan 0.000 0.464 312 D N 4.254 124.707 120.400 0.088 0.000 2.183 312 D HA -0.028 4.613 4.640 0.002 0.000 0.205 312 D C 0.983 177.308 176.300 0.040 0.000 0.962 312 D CA 0.966 55.002 54.000 0.060 0.000 0.849 312 D CB 0.265 41.090 40.800 0.043 0.000 0.978 312 D HN 0.375 nan 8.370 nan 0.000 0.488 313 V N -0.246 119.680 119.914 0.021 0.000 2.953 313 V HA 0.391 4.512 4.120 0.002 0.000 0.304 313 V C -2.431 173.669 176.094 0.010 0.000 1.073 313 V CA -1.611 60.681 62.300 -0.014 0.000 1.064 313 V CB 0.931 32.706 31.823 -0.079 0.000 1.047 313 V HN -0.133 nan 8.190 nan 0.000 0.478 314 P HA 0.380 nan 4.420 nan 0.000 0.274 314 P C -1.005 176.278 177.300 -0.028 0.000 1.237 314 P CA -0.268 62.837 63.100 0.008 0.000 0.793 314 P CB 1.391 33.083 31.700 -0.014 0.000 0.977 315 V N 3.162 123.067 119.914 -0.016 0.000 2.569 315 V HA 0.290 4.412 4.120 0.002 0.000 0.301 315 V C 0.137 176.076 176.094 -0.258 0.000 1.044 315 V CA -0.555 61.686 62.300 -0.099 0.000 0.874 315 V CB 1.716 33.550 31.823 0.017 0.000 1.002 315 V HN 0.604 nan 8.190 nan 0.000 0.424 316 M N 5.324 124.762 119.600 -0.269 0.000 2.264 316 M HA 0.481 4.962 4.480 0.002 0.000 0.352 316 M C -0.753 175.338 176.300 -0.348 0.000 1.173 316 M CA 0.127 55.249 55.300 -0.296 0.000 1.075 316 M CB 1.213 33.681 32.600 -0.221 0.000 1.621 316 M HN 0.856 nan 8.290 nan 0.000 0.457 317 N N 6.296 124.798 118.700 -0.329 0.000 2.461 317 N HA 0.299 5.040 4.740 0.002 0.000 0.284 317 N C -2.252 173.298 175.510 0.067 0.000 1.049 317 N CA -0.445 52.481 53.050 -0.207 0.000 0.889 317 N CB 1.787 40.082 38.487 -0.321 0.000 1.365 317 N HN 0.750 nan 8.380 nan 0.000 0.499 318 L N 3.101 124.398 121.223 0.124 0.000 2.325 318 L HA 0.786 5.128 4.340 0.002 0.000 0.278 318 L C -0.381 176.658 176.870 0.282 0.000 1.023 318 L CA -0.244 54.737 54.840 0.235 0.000 0.811 318 L CB 1.306 43.469 42.059 0.173 0.000 1.249 318 L HN 0.745 nan 8.230 nan 0.000 0.431 319 G N 4.202 113.173 108.800 0.286 0.000 2.638 319 G HA2 0.594 4.556 3.960 0.002 0.000 0.302 319 G HA3 0.594 4.556 3.960 0.002 0.000 0.302 319 G C -2.291 172.734 174.900 0.209 0.000 1.365 319 G CA -0.404 44.867 45.100 0.284 0.000 0.987 319 G HN 0.466 nan 8.290 nan 0.000 0.495 320 L N 1.438 122.777 121.223 0.193 0.000 2.470 320 L HA 0.754 5.095 4.340 0.002 0.000 0.268 320 L C 0.327 177.265 176.870 0.113 0.000 0.964 320 L CA -0.486 54.422 54.840 0.114 0.000 0.839 320 L CB 2.051 44.157 42.059 0.079 0.000 1.276 320 L HN 0.739 nan 8.230 nan 0.000 0.403 321 G N 3.569 112.409 108.800 0.066 0.000 2.439 321 G HA2 0.403 4.365 3.960 0.002 0.000 0.298 321 G HA3 0.403 4.365 3.960 0.002 0.000 0.298 321 G C 0.870 175.812 174.900 0.071 0.000 1.044 321 G CA -0.103 45.038 45.100 0.068 0.000 1.168 321 G HN 0.611 nan 8.290 nan 0.000 0.433 322 V N 2.831 122.817 119.914 0.120 0.000 2.252 322 V HA -0.229 3.892 4.120 0.002 0.000 0.249 322 V C 2.744 178.891 176.094 0.088 0.000 1.056 322 V CA 2.268 64.633 62.300 0.110 0.000 1.022 322 V CB -0.309 31.604 31.823 0.150 0.000 0.641 322 V HN 0.680 nan 8.190 nan 0.000 0.445 323 E N 0.283 120.551 120.200 0.112 0.000 2.065 323 E HA -0.310 4.041 4.350 0.002 0.000 0.201 323 E C 2.266 178.895 176.600 0.049 0.000 1.016 323 E CA 1.870 58.317 56.400 0.079 0.000 0.818 323 E CB -0.543 29.214 29.700 0.094 0.000 0.749 323 E HN 0.577 nan 8.360 nan 0.000 0.453 324 R N 0.647 121.172 120.500 0.041 0.000 2.092 324 R HA -0.012 4.330 4.340 0.002 0.000 0.231 324 R C 2.644 178.974 176.300 0.049 0.000 1.119 324 R CA 0.541 56.660 56.100 0.032 0.000 0.970 324 R CB -0.243 30.063 30.300 0.009 0.000 0.864 324 R HN 0.180 nan 8.270 nan 0.000 0.440 325 L N 0.429 121.679 121.223 0.045 0.000 1.989 325 L HA -0.173 4.169 4.340 0.002 0.000 0.211 325 L C 2.437 179.368 176.870 0.102 0.000 1.071 325 L CA 1.718 56.594 54.840 0.061 0.000 0.749 325 L CB -0.580 41.469 42.059 -0.017 0.000 0.890 325 L HN 0.330 nan 8.230 nan 0.000 0.431 326 A N -0.218 122.662 122.820 0.100 0.000 1.917 326 A HA -0.294 4.027 4.320 0.002 0.000 0.219 326 A C 2.203 179.907 177.584 0.200 0.000 1.182 326 A CA 2.189 54.303 52.037 0.128 0.000 0.633 326 A CB -0.493 18.548 19.000 0.070 0.000 0.819 326 A HN 0.498 nan 8.150 nan 0.000 0.448 327 M N -0.885 118.812 119.600 0.162 0.000 2.067 327 M HA -0.119 4.362 4.480 0.002 0.000 0.260 327 M C 2.251 178.626 176.300 0.126 0.000 1.069 327 M CA 1.712 57.143 55.300 0.219 0.000 1.117 327 M CB -0.711 31.959 32.600 0.118 0.000 1.334 327 M HN 0.402 nan 8.290 nan 0.000 0.407 328 I N 0.482 121.090 120.570 0.063 0.000 2.127 328 I HA -0.308 3.863 4.170 0.002 0.000 0.241 328 I C 2.767 178.825 176.117 -0.099 0.000 1.075 328 I CA 1.906 63.199 61.300 -0.011 0.000 1.334 328 I CB -0.577 37.450 38.000 0.044 0.000 1.040 328 I HN 0.390 nan 8.210 nan 0.000 0.405 329 S N 0.623 116.294 115.700 -0.047 0.000 2.402 329 S HA -0.058 4.413 4.470 0.002 0.000 0.229 329 S C 1.973 176.511 174.600 -0.105 0.000 1.021 329 S CA 0.907 59.048 58.200 -0.099 0.000 0.974 329 S CB -0.967 62.249 63.200 0.027 0.000 0.800 329 S HN 0.486 nan 8.310 nan 0.000 0.484 330 G N 1.047 109.824 108.800 -0.039 0.000 3.026 330 G HA2 0.081 4.042 3.960 0.002 0.000 0.208 330 G HA3 0.081 4.042 3.960 0.002 0.000 0.208 330 G C 0.414 174.963 174.900 -0.585 0.000 1.169 330 G CA -0.254 44.712 45.100 -0.224 0.000 0.788 330 G HN 0.619 nan 8.290 nan 0.000 0.533 331 N N -0.517 117.989 118.700 -0.324 0.000 2.702 331 N HA -0.178 4.563 4.740 0.002 0.000 0.255 331 N C -0.925 174.376 175.510 -0.350 0.000 0.983 331 N CA 0.282 53.156 53.050 -0.294 0.000 0.768 331 N CB -0.868 37.456 38.487 -0.272 0.000 0.918 331 N HN 0.279 nan 8.380 nan 0.000 0.540 332 F N -0.235 119.671 119.950 -0.073 0.000 2.404 332 F HA 0.374 4.903 4.527 0.002 0.000 0.345 332 F C 1.305 177.067 175.800 -0.063 0.000 1.110 332 F CA -0.396 57.561 58.000 -0.072 0.000 1.130 332 F CB 1.354 40.309 39.000 -0.075 0.000 1.129 332 F HN 0.110 nan 8.300 nan 0.000 0.500 333 A N 1.884 124.775 122.820 0.118 0.000 2.307 333 A HA 0.137 4.459 4.320 0.002 0.000 0.218 333 A C -0.158 177.447 177.584 0.035 0.000 1.228 333 A CA 0.322 52.388 52.037 0.049 0.000 0.857 333 A CB -0.281 18.729 19.000 0.016 0.000 0.897 333 A HN 0.657 nan 8.150 nan 0.000 0.495 334 D N -0.514 119.912 120.400 0.043 0.000 2.484 334 D HA 0.096 4.737 4.640 0.002 0.000 0.206 334 D C 0.870 177.144 176.300 -0.043 0.000 1.322 334 D CA 0.253 54.246 54.000 -0.010 0.000 0.913 334 D CB 1.237 42.015 40.800 -0.036 0.000 1.559 334 D HN 0.152 nan 8.370 nan 0.000 0.565 335 V N 3.006 122.902 119.914 -0.030 0.000 2.490 335 V HA -0.100 4.022 4.120 0.002 0.000 0.250 335 V C 2.177 178.262 176.094 -0.015 0.000 1.061 335 V CA 0.920 63.197 62.300 -0.039 0.000 1.064 335 V CB -0.460 31.366 31.823 0.004 0.000 0.670 335 V HN 0.400 nan 8.190 nan 0.000 0.461 336 R N 0.493 121.020 120.500 0.045 0.000 2.075 336 R HA -0.084 4.257 4.340 0.002 0.000 0.232 336 R C 2.374 178.731 176.300 0.095 0.000 1.126 336 R CA 2.039 58.246 56.100 0.178 0.000 0.963 336 R CB -0.431 30.015 30.300 0.243 0.000 0.858 336 R HN 0.733 nan 8.270 nan 0.000 0.435 337 E N 0.145 120.188 120.200 -0.261 0.000 2.047 337 E HA -0.175 4.177 4.350 0.002 0.000 0.191 337 E C 1.979 178.413 176.600 -0.277 0.000 0.987 337 E CA 1.114 57.178 56.400 -0.559 0.000 0.799 337 E CB -0.166 29.156 29.700 -0.629 0.000 0.752 337 E HN 0.212 nan 8.360 nan 0.000 0.449 338 M N 0.897 120.290 119.600 -0.344 0.000 2.108 338 M HA -0.174 4.307 4.480 0.002 0.000 0.261 338 M C 2.051 178.112 176.300 -0.397 0.000 1.066 338 M CA 1.461 56.363 55.300 -0.663 0.000 1.107 338 M CB 0.094 32.103 32.600 -0.985 0.000 1.356 338 M HN -0.012 nan 8.290 nan 0.000 0.406 339 V N -0.879 118.900 119.914 -0.225 0.000 2.407 339 V HA -0.181 3.941 4.120 0.002 0.000 0.245 339 V C 0.415 176.299 176.094 -0.350 0.000 1.041 339 V CA 1.295 63.438 62.300 -0.263 0.000 1.040 339 V CB -0.578 30.957 31.823 -0.480 0.000 0.671 339 V HN 0.485 nan 8.190 nan 0.000 0.455 340 Y N 0.591 120.973 120.300 0.136 0.000 2.562 340 Y HA 0.362 4.913 4.550 0.002 0.000 0.363 340 Y C -1.738 174.255 175.900 0.155 0.000 0.991 340 Y CA -1.913 56.272 58.100 0.143 0.000 1.121 340 Y CB 0.717 39.404 38.460 0.379 0.000 1.159 340 Y HN 0.182 nan 8.280 nan 0.000 0.651 341 P HA -0.197 nan 4.420 nan 0.000 0.226 341 P C 1.084 178.502 177.300 0.195 0.000 1.153 341 P CA 1.110 64.315 63.100 0.174 0.000 0.777 341 P CB 0.411 32.158 31.700 0.078 0.000 0.794 342 Q N 0.068 119.843 119.800 -0.042 0.000 2.234 342 Q HA -0.144 4.197 4.340 0.002 0.000 0.206 342 Q C 1.144 177.016 176.000 -0.215 0.000 0.980 342 Q CA 1.383 57.050 55.803 -0.225 0.000 0.869 342 Q CB -1.355 27.076 28.738 -0.513 0.000 0.912 342 Q HN 0.338 nan 8.270 nan 0.000 0.436 343 F N -0.135 119.922 119.950 0.179 0.000 2.663 343 F HA 0.318 4.846 4.527 0.002 0.000 0.299 343 F C -0.119 175.415 175.800 -0.443 0.000 1.143 343 F CA -0.702 57.220 58.000 -0.131 0.000 1.387 343 F CB 0.227 39.078 39.000 -0.249 0.000 1.019 343 F HN -0.105 nan 8.300 nan 0.000 0.523 344 Y N -1.013 119.391 120.300 0.173 0.000 2.669 344 Y HA 0.306 4.857 4.550 0.002 0.000 0.335 344 Y C 0.178 176.144 175.900 0.111 0.000 1.116 344 Y CA -2.280 55.902 58.100 0.136 0.000 1.081 344 Y CB 0.475 39.010 38.460 0.124 0.000 1.297 344 Y HN -0.187 nan 8.280 nan 0.000 0.484 345 E N 0.777 121.132 120.200 0.257 0.000 2.493 345 E HA -0.087 4.264 4.350 0.002 0.000 0.255 345 E C -1.018 175.687 176.600 0.174 0.000 0.999 345 E CA 0.336 56.841 56.400 0.175 0.000 0.934 345 E CB 0.005 29.783 29.700 0.131 0.000 0.940 345 E HN 0.431 nan 8.360 nan 0.000 0.473 346 H N 4.345 123.459 119.070 0.074 0.000 3.067 346 H HA 0.034 4.591 4.556 0.002 0.000 0.265 346 H C -0.506 174.847 175.328 0.041 0.000 1.234 346 H CA -0.419 55.661 56.048 0.052 0.000 1.452 346 H CB 0.067 29.849 29.762 0.033 0.000 1.527 346 H HN 0.076 nan 8.280 nan 0.000 0.486 347 K N 6.397 126.714 120.400 -0.138 0.000 2.336 347 K HA 0.068 4.389 4.320 0.002 0.000 0.290 347 K C -0.246 176.261 176.600 -0.155 0.000 1.067 347 K CA -0.152 56.077 56.287 -0.096 0.000 0.962 347 K CB 0.289 32.746 32.500 -0.072 0.000 1.008 347 K HN 0.670 nan 8.250 nan 0.000 0.467 348 L N 3.578 124.774 121.223 -0.044 0.000 2.530 348 L HA 0.006 4.347 4.340 0.002 0.000 0.273 348 L C 1.231 178.087 176.870 -0.024 0.000 1.141 348 L CA -0.313 54.520 54.840 -0.013 0.000 0.905 348 L CB -0.290 41.799 42.059 0.049 0.000 1.202 348 L HN 0.549 nan 8.230 nan 0.000 0.473 349 N N 2.437 121.116 118.700 -0.034 0.000 2.150 349 N HA -0.207 4.535 4.740 0.002 0.000 0.222 349 N C 0.692 176.202 175.510 -0.001 0.000 1.280 349 N CA 0.535 53.574 53.050 -0.018 0.000 0.867 349 N CB 0.540 39.025 38.487 -0.003 0.000 1.077 349 N HN 0.591 nan 8.380 nan 0.000 0.444 350 D N 0.053 120.456 120.400 0.004 0.000 2.123 350 D HA 0.000 4.642 4.640 0.002 0.000 0.200 350 D C 1.581 177.904 176.300 0.037 0.000 0.976 350 D CA 0.775 54.786 54.000 0.020 0.000 0.831 350 D CB 0.178 40.989 40.800 0.019 0.000 0.974 350 D HN 0.309 nan 8.370 nan 0.000 0.469 351 R N 0.400 120.923 120.500 0.038 0.000 2.148 351 R HA -0.009 4.333 4.340 0.002 0.000 0.227 351 R C 1.256 177.559 176.300 0.005 0.000 1.103 351 R CA 0.698 56.820 56.100 0.036 0.000 0.983 351 R CB -0.417 29.917 30.300 0.057 0.000 0.874 351 R HN 0.206 nan 8.270 nan 0.000 0.451 352 N N -0.513 118.192 118.700 0.010 0.000 2.207 352 N HA -0.074 4.668 4.740 0.002 0.000 0.182 352 N C 1.720 177.231 175.510 0.000 0.000 1.020 352 N CA 0.919 53.971 53.050 0.002 0.000 0.858 352 N CB -0.153 38.345 38.487 0.018 0.000 0.991 352 N HN -0.078 nan 8.380 nan 0.000 0.427 353 V N 1.171 121.092 119.914 0.012 0.000 2.490 353 V HA -0.161 3.960 4.120 0.002 0.000 0.250 353 V C 2.264 178.362 176.094 0.007 0.000 1.061 353 V CA 1.648 63.958 62.300 0.016 0.000 1.064 353 V CB -1.086 30.754 31.823 0.029 0.000 0.670 353 V HN 0.289 nan 8.190 nan 0.000 0.461 354 A N 0.854 123.676 122.820 0.003 0.000 1.978 354 A HA -0.206 4.115 4.320 0.002 0.000 0.220 354 A C 2.393 179.942 177.584 -0.058 0.000 1.170 354 A CA 2.175 54.203 52.037 -0.016 0.000 0.636 354 A CB -0.582 18.410 19.000 -0.014 0.000 0.810 354 A HN 0.714 nan 8.150 nan 0.000 0.448 355 S N -1.793 113.866 115.700 -0.068 0.000 2.593 355 S HA 0.259 4.730 4.470 0.002 0.000 0.217 355 S C 1.202 175.766 174.600 -0.061 0.000 0.966 355 S CA 0.529 58.673 58.200 -0.094 0.000 0.914 355 S CB -0.228 62.908 63.200 -0.107 0.000 0.776 355 S HN 0.495 nan 8.310 nan 0.000 0.523 356 M N 1.077 120.655 119.600 -0.037 0.000 2.306 356 M HA 0.316 4.797 4.480 0.002 0.000 0.292 356 M C -0.716 175.571 176.300 -0.021 0.000 1.018 356 M CA 0.012 55.297 55.300 -0.025 0.000 1.007 356 M CB 1.408 34.002 32.600 -0.010 0.000 1.510 356 M HN 0.041 nan 8.290 nan 0.000 0.537 357 V N 2.408 122.308 119.914 -0.024 0.000 2.320 357 V HA 0.258 4.380 4.120 0.002 0.000 0.265 357 V C -0.027 176.045 176.094 -0.036 0.000 1.048 357 V CA -0.256 62.032 62.300 -0.020 0.000 0.865 357 V CB 0.183 32.002 31.823 -0.007 0.000 1.043 357 V HN 0.263 nan 8.190 nan 0.000 0.474 358 K N 3.896 124.273 120.400 -0.040 0.000 2.295 358 K HA 0.661 4.982 4.320 0.002 0.000 0.239 358 K C -0.784 175.778 176.600 -0.064 0.000 0.991 358 K CA -1.002 55.251 56.287 -0.056 0.000 0.845 358 K CB 2.335 34.803 32.500 -0.053 0.000 1.197 358 K HN 0.399 nan 8.250 nan 0.000 0.441 359 L N 2.378 123.543 121.223 -0.097 0.000 2.410 359 L HA -0.044 4.297 4.340 0.002 0.000 0.273 359 L C 1.272 178.091 176.870 -0.085 0.000 1.144 359 L CA 0.011 54.781 54.840 -0.117 0.000 0.863 359 L CB 0.515 42.428 42.059 -0.244 0.000 1.140 359 L HN 0.776 nan 8.230 nan 0.000 0.463 360 D N 3.546 123.915 120.400 -0.051 0.000 2.081 360 D HA -0.111 4.530 4.640 0.002 0.000 0.194 360 D C 0.280 176.567 176.300 -0.021 0.000 0.986 360 D CA 1.552 55.535 54.000 -0.029 0.000 0.837 360 D CB 0.426 41.216 40.800 -0.016 0.000 0.985 360 D HN 0.485 nan 8.370 nan 0.000 0.448 361 K N -0.350 120.048 120.400 -0.004 0.000 2.397 361 K HA 0.606 4.928 4.320 0.002 0.000 0.253 361 K C -1.282 175.351 176.600 0.055 0.000 0.932 361 K CA -0.932 55.368 56.287 0.022 0.000 0.795 361 K CB 3.007 35.527 32.500 0.032 0.000 1.159 361 K HN -0.073 nan 8.250 nan 0.000 0.424 362 V N 2.471 122.433 119.914 0.079 0.000 2.808 362 V HA 0.360 4.481 4.120 0.002 0.000 0.308 362 V C -2.405 173.816 176.094 0.212 0.000 1.099 362 V CA -1.769 60.638 62.300 0.180 0.000 0.920 362 V CB 2.188 34.050 31.823 0.064 0.000 1.014 362 V HN 0.822 nan 8.190 nan 0.000 0.425 363 P HA 0.128 nan 4.420 nan 0.000 0.268 363 P C 0.779 178.211 177.300 0.220 0.000 1.204 363 P CA 0.203 63.425 63.100 0.204 0.000 0.768 363 P CB 1.371 33.180 31.700 0.182 0.000 0.842 364 V N 2.847 122.837 119.914 0.127 0.000 2.548 364 V HA -0.123 3.999 4.120 0.002 0.000 0.249 364 V C 1.495 177.633 176.094 0.073 0.000 1.055 364 V CA 1.568 63.917 62.300 0.083 0.000 1.065 364 V CB -0.725 31.126 31.823 0.047 0.000 0.681 364 V HN 0.521 nan 8.190 nan 0.000 0.462 365 M N 0.453 120.105 119.600 0.088 0.000 2.233 365 M HA 0.229 4.710 4.480 0.002 0.000 0.355 365 M C 0.830 177.187 176.300 0.096 0.000 1.191 365 M CA -0.391 54.949 55.300 0.066 0.000 1.101 365 M CB 1.174 33.806 32.600 0.052 0.000 1.592 365 M HN 0.046 nan 8.290 nan 0.000 0.461 366 D N 1.743 122.178 120.400 0.060 0.000 2.088 366 D HA -0.166 4.475 4.640 0.002 0.000 0.191 366 D C 1.531 177.900 176.300 0.115 0.000 0.992 366 D CA 1.716 55.759 54.000 0.071 0.000 0.831 366 D CB -0.028 40.785 40.800 0.021 0.000 0.973 366 D HN 0.638 nan 8.370 nan 0.000 0.447 367 E N 0.087 120.329 120.200 0.070 0.000 2.097 367 E HA -0.177 4.175 4.350 0.002 0.000 0.196 367 E C 2.372 179.006 176.600 0.058 0.000 1.000 367 E CA 0.704 57.136 56.400 0.055 0.000 0.804 367 E CB -0.169 29.550 29.700 0.031 0.000 0.740 367 E HN 0.385 nan 8.360 nan 0.000 0.454 368 I N -0.055 120.556 120.570 0.068 0.000 2.252 368 I HA -0.268 3.903 4.170 0.002 0.000 0.245 368 I C 2.455 178.608 176.117 0.061 0.000 1.102 368 I CA 1.054 62.385 61.300 0.050 0.000 1.385 368 I CB -0.452 37.581 38.000 0.056 0.000 1.064 368 I HN 0.121 nan 8.210 nan 0.000 0.414 369 Y N 2.369 122.679 120.300 0.017 0.000 2.128 369 Y HA -0.319 4.233 4.550 0.002 0.000 0.284 369 Y C 2.099 177.985 175.900 -0.023 0.000 1.154 369 Y CA 1.948 60.075 58.100 0.046 0.000 1.149 369 Y CB -0.174 38.353 38.460 0.111 0.000 0.976 369 Y HN 0.196 nan 8.280 nan 0.000 0.505 370 D N 0.199 120.731 120.400 0.220 0.000 2.350 370 D HA -0.157 4.484 4.640 0.002 0.000 0.216 370 D C 2.148 178.427 176.300 -0.034 0.000 0.968 370 D CA 0.637 54.706 54.000 0.115 0.000 0.894 370 D CB -0.300 40.571 40.800 0.119 0.000 0.909 370 D HN 0.420 nan 8.370 nan 0.000 0.520 371 L N 0.713 121.891 121.223 -0.075 0.000 2.217 371 L HA -0.121 4.221 4.340 0.002 0.000 0.211 371 L C 1.623 178.367 176.870 -0.209 0.000 1.107 371 L CA 1.098 55.871 54.840 -0.112 0.000 0.783 371 L CB -0.398 41.608 42.059 -0.089 0.000 0.919 371 L HN 0.041 nan 8.230 nan 0.000 0.442 372 T N -0.462 113.867 114.554 -0.374 0.000 2.720 372 T HA -0.280 4.071 4.350 0.002 0.000 0.268 372 T C 1.794 176.254 174.700 -0.400 0.000 1.037 372 T CA 1.757 63.505 62.100 -0.587 0.000 1.144 372 T CB -0.128 67.923 68.868 -1.362 0.000 0.864 372 T HN 0.315 nan 8.240 nan 0.000 0.444 373 K N 1.076 121.306 120.400 -0.283 0.000 2.026 373 K HA -0.136 4.185 4.320 0.002 0.000 0.208 373 K C 2.357 178.893 176.600 -0.106 0.000 1.048 373 K CA 1.356 57.555 56.287 -0.145 0.000 0.929 373 K CB -0.065 32.397 32.500 -0.065 0.000 0.713 373 K HN 0.357 nan 8.250 nan 0.000 0.439 374 E N 0.644 120.784 120.200 -0.099 0.000 2.058 374 E HA -0.227 4.124 4.350 0.002 0.000 0.194 374 E C 2.156 178.709 176.600 -0.079 0.000 0.997 374 E CA 1.441 57.797 56.400 -0.073 0.000 0.801 374 E CB -0.128 29.534 29.700 -0.063 0.000 0.746 374 E HN 0.310 nan 8.360 nan 0.000 0.450 375 L N 0.630 121.787 121.223 -0.110 0.000 1.971 375 L HA -0.268 4.074 4.340 0.002 0.000 0.215 375 L C 2.486 179.306 176.870 -0.084 0.000 1.072 375 L CA 1.259 56.038 54.840 -0.101 0.000 0.758 375 L CB -0.356 41.620 42.059 -0.138 0.000 0.889 375 L HN 0.185 nan 8.230 nan 0.000 0.433 376 I N -0.561 119.948 120.570 -0.101 0.000 2.076 376 I HA -0.330 3.842 4.170 0.002 0.000 0.237 376 I C 2.497 178.590 176.117 -0.040 0.000 1.059 376 I CA 1.573 62.834 61.300 -0.065 0.000 1.317 376 I CB -0.435 37.527 38.000 -0.064 0.000 1.037 376 I HN 0.283 nan 8.210 nan 0.000 0.398 377 E N 0.123 120.298 120.200 -0.041 0.000 2.130 377 E HA -0.256 4.095 4.350 0.002 0.000 0.196 377 E C 2.264 178.848 176.600 -0.026 0.000 0.998 377 E CA 1.659 58.042 56.400 -0.028 0.000 0.806 377 E CB -0.179 29.504 29.700 -0.028 0.000 0.738 377 E HN 0.381 nan 8.360 nan 0.000 0.459 378 S N -0.014 115.667 115.700 -0.032 0.000 2.368 378 S HA -0.143 4.328 4.470 0.002 0.000 0.224 378 S C 2.186 176.772 174.600 -0.022 0.000 1.029 378 S CA 1.125 59.309 58.200 -0.027 0.000 0.988 378 S CB -0.260 62.921 63.200 -0.032 0.000 0.838 378 S HN 0.394 nan 8.310 nan 0.000 0.462 379 C N 0.998 120.284 119.300 -0.024 0.000 2.432 379 C HA 0.020 4.482 4.460 0.002 0.000 0.277 379 C C 2.613 177.597 174.990 -0.011 0.000 1.249 379 C CA 0.737 59.745 59.018 -0.016 0.000 1.725 379 C CB -1.422 26.309 27.740 -0.015 0.000 2.028 379 C HN 0.506 nan 8.230 nan 0.000 0.477 380 V N 1.265 121.172 119.914 -0.011 0.000 2.392 380 V HA -0.250 3.871 4.120 0.002 0.000 0.249 380 V C 2.434 178.522 176.094 -0.009 0.000 1.059 380 V CA 1.888 64.183 62.300 -0.009 0.000 1.051 380 V CB -0.640 31.178 31.823 -0.008 0.000 0.658 380 V HN 0.597 nan 8.190 nan 0.000 0.455 381 K N -0.292 120.101 120.400 -0.011 0.000 2.076 381 K HA -0.011 4.311 4.320 0.002 0.000 0.204 381 K C 0.922 177.517 176.600 -0.009 0.000 1.051 381 K CA 0.580 56.861 56.287 -0.010 0.000 0.949 381 K CB -0.089 32.404 32.500 -0.012 0.000 0.726 381 K HN 0.474 nan 8.250 nan 0.000 0.443 424 I N -1.122 119.410 120.570 -0.063 0.000 3.854 424 I HA 0.433 4.605 4.170 0.002 0.000 0.312 424 I C 1.272 177.337 176.117 -0.087 0.000 1.273 424 I CA -0.066 61.219 61.300 -0.023 0.000 1.298 424 I CB -0.027 37.995 38.000 0.037 0.000 1.071 424 I HN 0.431 nan 8.210 nan 0.000 0.428 425 L N 1.699 122.852 121.223 -0.116 0.000 2.627 425 L HA 0.182 4.523 4.340 0.002 0.000 0.233 425 L C 0.211 176.975 176.870 -0.177 0.000 1.144 425 L CA 0.155 54.936 54.840 -0.099 0.000 0.892 425 L CB -1.144 40.881 42.059 -0.056 0.000 1.039 425 L HN 0.328 nan 8.230 nan 0.000 0.442 426 N N 2.392 120.841 118.700 -0.418 0.000 2.414 426 N HA -0.060 4.682 4.740 0.002 0.000 0.268 426 N C 0.148 175.492 175.510 -0.276 0.000 1.286 426 N CA 0.372 53.105 53.050 -0.528 0.000 0.896 426 N CB 0.568 38.329 38.487 -1.210 0.000 1.093 426 N HN 0.282 nan 8.380 nan 0.000 0.480 427 E N 3.529 123.711 120.200 -0.029 0.000 2.167 427 E HA 0.162 4.513 4.350 0.002 0.000 0.284 427 E C -0.113 176.588 176.600 0.167 0.000 1.016 427 E CA -0.589 55.845 56.400 0.057 0.000 0.817 427 E CB 0.903 30.603 29.700 0.001 0.000 1.080 427 E HN 0.474 nan 8.360 nan 0.000 0.397 428 I N 4.515 125.191 120.570 0.177 0.000 2.813 428 I HA 0.025 4.196 4.170 0.002 0.000 0.287 428 I C -1.055 175.097 176.117 0.059 0.000 1.196 428 I CA 0.519 61.931 61.300 0.187 0.000 1.421 428 I CB 0.257 38.345 38.000 0.147 0.000 1.365 428 I HN 0.625 nan 8.210 nan 0.000 0.591 429 Y N 3.666 124.008 120.300 0.070 0.000 2.592 429 Y HA 0.485 5.036 4.550 0.002 0.000 0.334 429 Y C -1.044 174.895 175.900 0.065 0.000 1.136 429 Y CA -0.808 57.322 58.100 0.049 0.000 1.042 429 Y CB 2.017 40.485 38.460 0.013 0.000 1.325 429 Y HN 0.146 nan 8.280 nan 0.000 0.457 430 V N 3.054 123.140 119.914 0.287 0.000 2.531 430 V HA 0.440 4.561 4.120 0.002 0.000 0.301 430 V C -1.621 174.636 176.094 0.271 0.000 1.034 430 V CA -0.988 61.442 62.300 0.217 0.000 0.865 430 V CB 1.731 33.631 31.823 0.129 0.000 0.995 430 V HN 0.596 nan 8.190 nan 0.000 0.424 431 Y N 2.749 123.096 120.300 0.079 0.000 2.433 431 Y HA 0.499 5.051 4.550 0.002 0.000 0.337 431 Y C 0.121 176.073 175.900 0.086 0.000 1.026 431 Y CA -1.018 57.109 58.100 0.047 0.000 1.037 431 Y CB 1.702 40.128 38.460 -0.056 0.000 1.245 431 Y HN 0.822 nan 8.280 nan 0.000 0.443 432 D N 4.683 124.717 120.400 -0.609 0.000 2.755 432 D HA -0.168 4.474 4.640 0.002 0.000 0.227 432 D C 1.117 177.332 176.300 -0.141 0.000 1.211 432 D CA 2.527 56.254 54.000 -0.456 0.000 0.663 432 D CB -1.028 39.368 40.800 -0.674 0.000 0.983 432 D HN 1.480 nan 8.370 nan 0.000 0.407 433 G N 0.299 109.066 108.800 -0.055 0.000 2.155 433 G HA2 -0.339 3.623 3.960 0.002 0.000 0.257 433 G HA3 -0.339 3.623 3.960 0.002 0.000 0.257 433 G C -0.065 174.871 174.900 0.059 0.000 0.983 433 G CA 0.381 45.485 45.100 0.006 0.000 0.676 433 G HN 0.896 nan 8.290 nan 0.000 0.528 434 N N -1.069 117.698 118.700 0.111 0.000 2.240 434 N HA 0.620 5.361 4.740 0.002 0.000 0.302 434 N C -0.747 174.874 175.510 0.186 0.000 1.106 434 N CA -0.881 52.268 53.050 0.166 0.000 0.778 434 N CB 2.249 40.879 38.487 0.238 0.000 1.431 434 N HN 0.196 nan 8.380 nan 0.000 0.479 435 V N 1.852 121.864 119.914 0.162 0.000 2.350 435 V HA 0.298 4.420 4.120 0.002 0.000 0.276 435 V C 1.167 177.370 176.094 0.181 0.000 1.028 435 V CA -0.598 61.797 62.300 0.157 0.000 0.860 435 V CB 0.216 32.106 31.823 0.112 0.000 0.990 435 V HN 0.902 nan 8.190 nan 0.000 0.453 436 I N 1.725 122.412 120.570 0.196 0.000 3.443 436 I HA 0.689 4.860 4.170 0.002 0.000 0.277 436 I C 1.056 177.305 176.117 0.219 0.000 1.169 436 I CA 0.478 61.900 61.300 0.204 0.000 1.419 436 I CB 0.370 38.447 38.000 0.129 0.000 1.331 436 I HN 0.792 nan 8.210 nan 0.000 0.458 437 G N 3.722 112.669 108.800 0.245 0.000 2.738 437 G HA2 -0.148 3.814 3.960 0.002 0.000 0.262 437 G HA3 -0.148 3.814 3.960 0.002 0.000 0.262 437 G C -0.556 174.455 174.900 0.185 0.000 1.032 437 G CA -0.169 45.111 45.100 0.300 0.000 1.278 437 G HN 0.441 nan 8.290 nan 0.000 0.537 438 I N 3.707 124.368 120.570 0.151 0.000 2.428 438 I HA 0.378 4.550 4.170 0.002 0.000 0.289 438 I C -1.114 175.000 176.117 -0.006 0.000 1.019 438 I CA -2.248 59.057 61.300 0.008 0.000 1.351 438 I CB 1.474 39.366 38.000 -0.181 0.000 1.412 438 I HN 0.250 nan 8.210 nan 0.000 0.513 439 P HA 0.234 nan 4.420 nan 0.000 0.297 439 P C -0.756 176.516 177.300 -0.046 0.000 1.307 439 P CA -0.484 62.572 63.100 -0.073 0.000 0.773 439 P CB 0.942 32.602 31.700 -0.066 0.000 1.265 450 K N -0.073 120.367 120.400 0.067 0.000 2.186 450 K HA -0.046 4.276 4.320 0.002 0.000 0.202 450 K C 1.483 178.036 176.600 -0.078 0.000 1.052 450 K CA 1.327 57.617 56.287 0.005 0.000 0.965 450 K CB -0.020 32.489 32.500 0.013 0.000 0.746 450 K HN 0.196 nan 8.250 nan 0.000 0.457 451 D N 0.510 120.865 120.400 -0.076 0.000 2.144 451 D HA -0.189 4.453 4.640 0.002 0.000 0.200 451 D C 1.582 177.815 176.300 -0.112 0.000 0.978 451 D CA 0.841 54.791 54.000 -0.083 0.000 0.833 451 D CB -0.003 40.770 40.800 -0.045 0.000 0.961 451 D HN 0.058 nan 8.370 nan 0.000 0.470 452 F N 0.939 120.677 119.950 -0.353 0.000 2.171 452 F HA -0.032 4.496 4.527 0.003 0.000 0.300 452 F C 1.833 177.403 175.800 -0.383 0.000 1.090 452 F CA 1.150 58.908 58.000 -0.404 0.000 1.293 452 F CB -0.298 38.288 39.000 -0.689 0.000 1.013 452 F HN 0.010 nan 8.300 nan 0.000 0.486 453 L N -0.530 120.407 121.223 -0.478 0.000 2.095 453 L HA -0.112 4.229 4.340 0.002 0.000 0.204 453 L C 2.320 178.922 176.870 -0.447 0.000 1.080 453 L CA 1.170 55.717 54.840 -0.488 0.000 0.759 453 L CB -1.024 40.895 42.059 -0.232 0.000 0.914 453 L HN 0.101 nan 8.230 nan 0.000 0.439 454 E N 0.959 120.971 120.200 -0.313 0.000 2.048 454 E HA -0.288 4.063 4.350 0.002 0.000 0.202 454 E C 2.219 178.606 176.600 -0.355 0.000 1.021 454 E CA 1.857 58.098 56.400 -0.265 0.000 0.825 454 E CB -0.035 29.561 29.700 -0.173 0.000 0.756 454 E HN 0.412 nan 8.360 nan 0.000 0.454 455 K N -0.347 119.799 120.400 -0.423 0.000 2.002 455 K HA -0.116 4.206 4.320 0.002 0.000 0.209 455 K C 2.310 178.340 176.600 -0.950 0.000 1.048 455 K CA 1.064 57.011 56.287 -0.566 0.000 0.930 455 K CB -0.480 31.709 32.500 -0.518 0.000 0.714 455 K HN 0.198 nan 8.250 nan 0.000 0.438 456 G N 2.052 110.106 108.800 -1.243 0.000 2.547 456 G HA2 -0.347 3.615 3.960 0.002 0.000 0.221 456 G HA3 -0.347 3.615 3.960 0.002 0.000 0.221 456 G C 1.490 175.891 174.900 -0.832 0.000 1.140 456 G CA 1.257 45.679 45.100 -1.129 0.000 0.760 456 G HN 0.263 nan 8.290 nan 0.000 0.583 457 K N 0.393 120.320 120.400 -0.788 0.000 2.007 457 K HA -0.060 4.261 4.320 0.002 0.000 0.206 457 K C 2.965 179.348 176.600 -0.362 0.000 1.047 457 K CA 1.486 57.309 56.287 -0.775 0.000 0.937 457 K CB -0.172 32.023 32.500 -0.508 0.000 0.718 457 K HN 0.449 nan 8.250 nan 0.000 0.438 458 S N -0.214 115.316 115.700 -0.283 0.000 2.489 458 S HA -0.034 4.438 4.470 0.002 0.000 0.228 458 S C 1.315 175.871 174.600 -0.074 0.000 0.995 458 S CA 0.840 58.957 58.200 -0.138 0.000 0.934 458 S CB 0.090 63.214 63.200 -0.128 0.000 0.771 458 S HN 0.343 nan 8.310 nan 0.000 0.522 459 E N 0.393 120.532 120.200 -0.102 0.000 2.441 459 E HA 0.269 4.620 4.350 0.002 0.000 0.212 459 E C 1.109 177.826 176.600 0.196 0.000 0.840 459 E CA 0.090 56.527 56.400 0.062 0.000 1.143 459 E CB 0.440 30.230 29.700 0.151 0.000 1.153 459 E HN 0.538 nan 8.360 nan 0.000 0.539 460 G N 1.067 109.975 108.800 0.180 0.000 2.651 460 G HA2 0.289 4.250 3.960 0.002 0.000 0.260 460 G HA3 0.289 4.250 3.960 0.002 0.000 0.260 460 G C -0.090 174.999 174.900 0.315 0.000 1.216 460 G CA -0.472 44.824 45.100 0.328 0.000 0.913 460 G HN -0.041 nan 8.290 nan 0.000 0.535 461 V N 1.069 121.155 119.914 0.287 0.000 2.385 461 V HA 0.474 4.595 4.120 0.002 0.000 0.269 461 V C 0.933 177.102 176.094 0.125 0.000 1.043 461 V CA -0.643 61.777 62.300 0.199 0.000 0.906 461 V CB 0.430 32.328 31.823 0.125 0.000 0.995 461 V HN 0.938 nan 8.190 nan 0.000 0.467 462 A N 4.012 126.819 122.820 -0.022 0.000 2.450 462 A HA 0.435 4.757 4.320 0.002 0.000 0.255 462 A C 1.281 178.694 177.584 -0.285 0.000 1.096 462 A CA 0.069 51.771 52.037 -0.558 0.000 0.778 462 A CB 0.202 18.927 19.000 -0.457 0.000 1.031 462 A HN 0.900 nan 8.150 nan 0.000 0.494 463 T N 1.102 115.455 114.554 -0.335 0.000 3.009 463 T HA 0.317 4.669 4.350 0.002 0.000 0.258 463 T C 1.647 176.285 174.700 -0.103 0.000 1.063 463 T CA 1.025 63.033 62.100 -0.152 0.000 1.139 463 T CB -0.058 68.747 68.868 -0.105 0.000 0.890 463 T HN 2.034 nan 8.240 nan 0.000 0.471 464 G N 1.538 110.259 108.800 -0.131 0.000 2.199 464 G HA2 -0.233 3.729 3.960 0.002 0.000 0.254 464 G HA3 -0.233 3.729 3.960 0.002 0.000 0.254 464 G C 0.148 175.036 174.900 -0.019 0.000 0.982 464 G CA -0.106 44.962 45.100 -0.054 0.000 0.632 464 G HN 0.578 nan 8.290 nan 0.000 0.529 465 I N 1.674 122.232 120.570 -0.020 0.000 2.325 465 I HA 0.406 4.578 4.170 0.002 0.000 0.291 465 I C 1.020 177.178 176.117 0.068 0.000 1.019 465 I CA -0.504 60.812 61.300 0.027 0.000 1.302 465 I CB 0.813 38.825 38.000 0.020 0.000 1.401 465 I HN 0.083 nan 8.210 nan 0.000 0.485 466 R N 4.505 125.065 120.500 0.099 0.000 2.797 466 R HA 0.399 4.741 4.340 0.002 0.000 0.251 466 R C 0.558 177.023 176.300 0.275 0.000 1.107 466 R CA -0.609 55.580 56.100 0.149 0.000 1.084 466 R CB 1.069 31.409 30.300 0.066 0.000 1.205 466 R HN 0.497 nan 8.270 nan 0.000 0.515 467 Y N 0.689 121.008 120.300 0.031 0.000 2.089 467 Y HA -0.281 4.271 4.550 0.002 0.000 0.282 467 Y C 2.342 178.261 175.900 0.031 0.000 1.139 467 Y CA 1.106 59.225 58.100 0.031 0.000 1.123 467 Y CB -0.330 38.147 38.460 0.029 0.000 0.980 467 Y HN 0.493 nan 8.280 nan 0.000 0.493 468 I N -0.609 120.078 120.570 0.195 0.000 2.248 468 I HA -0.313 3.858 4.170 0.002 0.000 0.248 468 I C 1.445 177.614 176.117 0.088 0.000 1.107 468 I CA 1.811 63.172 61.300 0.103 0.000 1.373 468 I CB -0.655 37.379 38.000 0.056 0.000 1.055 468 I HN 0.083 nan 8.210 nan 0.000 0.418 469 D N 1.841 122.308 120.400 0.113 0.000 2.104 469 D HA -0.152 4.490 4.640 0.002 0.000 0.194 469 D C 2.378 178.817 176.300 0.232 0.000 0.994 469 D CA 2.018 56.106 54.000 0.146 0.000 0.830 469 D CB -0.318 40.571 40.800 0.147 0.000 0.959 469 D HN 0.532 nan 8.370 nan 0.000 0.452 470 A N 0.202 123.127 122.820 0.175 0.000 1.897 470 A HA -0.030 4.292 4.320 0.002 0.000 0.215 470 A C 2.324 179.988 177.584 0.134 0.000 1.181 470 A CA 0.655 52.785 52.037 0.155 0.000 0.620 470 A CB -0.722 18.316 19.000 0.064 0.000 0.821 470 A HN 0.172 nan 8.150 nan 0.000 0.443 471 L N -0.680 120.596 121.223 0.088 0.000 2.042 471 L HA -0.268 4.074 4.340 0.002 0.000 0.210 471 L C 2.649 179.538 176.870 0.030 0.000 1.076 471 L CA 1.406 56.277 54.840 0.051 0.000 0.749 471 L CB -0.636 41.451 42.059 0.046 0.000 0.893 471 L HN 0.473 nan 8.230 nan 0.000 0.432 472 C N -1.058 118.244 119.300 0.004 0.000 2.422 472 C HA -0.150 4.311 4.460 0.002 0.000 0.279 472 C C 2.582 177.470 174.990 -0.171 0.000 1.305 472 C CA 0.395 59.351 59.018 -0.103 0.000 1.757 472 C CB -1.058 26.575 27.740 -0.178 0.000 1.962 472 C HN 0.414 nan 8.230 nan 0.000 0.499 473 F N 1.253 121.161 119.950 -0.071 0.000 2.259 473 F HA -0.066 4.462 4.527 0.002 0.000 0.298 473 F C 2.356 178.125 175.800 -0.051 0.000 1.088 473 F CA 1.455 59.404 58.000 -0.086 0.000 1.358 473 F CB -0.171 38.776 39.000 -0.088 0.000 1.040 473 F HN 0.041 nan 8.300 nan 0.000 0.505 474 K N 1.195 121.669 120.400 0.124 0.000 2.057 474 K HA -0.147 4.174 4.320 0.002 0.000 0.207 474 K C 1.766 178.381 176.600 0.026 0.000 1.049 474 K CA 1.599 57.925 56.287 0.064 0.000 0.931 474 K CB -0.595 31.929 32.500 0.040 0.000 0.714 474 K HN 0.244 nan 8.250 nan 0.000 0.440 475 I N 0.104 120.670 120.570 -0.006 0.000 2.142 475 I HA -0.281 3.891 4.170 0.002 0.000 0.240 475 I C 1.847 177.941 176.117 -0.038 0.000 1.078 475 I CA 1.769 63.052 61.300 -0.028 0.000 1.343 475 I CB -0.466 37.503 38.000 -0.052 0.000 1.046 475 I HN 0.193 nan 8.210 nan 0.000 0.405 476 T N 0.010 114.517 114.554 -0.077 0.000 2.915 476 T HA -0.116 4.236 4.350 0.002 0.000 0.269 476 T C 2.031 176.728 174.700 -0.005 0.000 1.071 476 T CA 1.442 63.491 62.100 -0.084 0.000 1.132 476 T CB -0.251 68.485 68.868 -0.220 0.000 0.878 476 T HN 0.535 nan 8.240 nan 0.000 0.479 477 S N 1.837 117.561 115.700 0.039 0.000 2.371 477 S HA -0.002 4.469 4.470 0.002 0.000 0.224 477 S C 1.904 176.526 174.600 0.038 0.000 1.029 477 S CA 0.574 58.814 58.200 0.067 0.000 0.978 477 S CB -0.301 62.952 63.200 0.089 0.000 0.833 477 S HN 0.374 nan 8.310 nan 0.000 0.466 478 K N 0.806 121.219 120.400 0.022 0.000 2.360 478 K HA 0.155 4.476 4.320 0.002 0.000 0.201 478 K C 1.890 178.495 176.600 0.009 0.000 1.046 478 K CA 0.660 56.955 56.287 0.014 0.000 0.945 478 K CB -0.384 32.120 32.500 0.007 0.000 0.750 478 K HN 0.407 nan 8.250 nan 0.000 0.464 479 L N 0.924 122.150 121.223 0.006 0.000 2.141 479 L HA -0.165 4.177 4.340 0.002 0.000 0.209 479 L C 2.264 179.142 176.870 0.014 0.000 1.094 479 L CA 1.042 55.885 54.840 0.004 0.000 0.763 479 L CB -0.148 41.909 42.059 -0.003 0.000 0.908 479 L HN 0.199 nan 8.230 nan 0.000 0.437 480 E N -0.184 120.030 120.200 0.024 0.000 2.077 480 E HA -0.276 4.075 4.350 0.002 0.000 0.193 480 E C 1.899 178.511 176.600 0.021 0.000 0.989 480 E CA 1.046 57.463 56.400 0.028 0.000 0.800 480 E CB -0.163 29.562 29.700 0.041 0.000 0.746 480 E HN 0.481 nan 8.360 nan 0.000 0.452 481 E N 1.354 121.566 120.200 0.020 0.000 2.085 481 E HA -0.141 4.210 4.350 0.002 0.000 0.194 481 E C 0.828 177.434 176.600 0.011 0.000 0.994 481 E CA 0.788 57.197 56.400 0.015 0.000 0.801 481 E CB 0.074 29.782 29.700 0.014 0.000 0.743 481 E HN 0.083 nan 8.360 nan 0.000 0.453 504 N N 1.101 119.781 118.700 -0.033 0.000 2.776 504 N HA -0.161 4.581 4.740 0.002 0.000 0.250 504 N C -0.915 174.580 175.510 -0.025 0.000 1.112 504 N CA 1.241 54.283 53.050 -0.013 0.000 0.733 504 N CB -0.986 37.514 38.487 0.021 0.000 1.097 504 N HN 0.490 nan 8.380 nan 0.000 0.558 505 L N -0.484 120.715 121.223 -0.039 0.000 2.298 505 L HA 0.617 4.958 4.340 0.002 0.000 0.268 505 L C 0.340 177.192 176.870 -0.030 0.000 1.010 505 L CA -0.814 54.004 54.840 -0.038 0.000 0.812 505 L CB 1.753 43.787 42.059 -0.042 0.000 1.331 505 L HN 0.111 nan 8.230 nan 0.000 0.450 506 K N 1.421 121.805 120.400 -0.026 0.000 2.584 506 K HA 0.384 4.705 4.320 0.002 0.000 0.260 506 K C -2.095 174.496 176.600 -0.015 0.000 0.949 506 K CA -0.458 55.817 56.287 -0.019 0.000 0.888 506 K CB 1.542 34.030 32.500 -0.021 0.000 1.330 506 K HN 0.500 nan 8.250 nan 0.000 0.432 507 I N 2.625 123.191 120.570 -0.007 0.000 2.488 507 I HA 0.192 4.363 4.170 0.002 0.000 0.299 507 I C -0.017 176.098 176.117 -0.003 0.000 0.984 507 I CA -0.816 60.483 61.300 -0.002 0.000 1.250 507 I CB 1.500 39.505 38.000 0.008 0.000 1.389 507 I HN 0.615 nan 8.210 nan 0.000 0.488 508 D N 3.800 124.198 120.400 -0.004 0.000 2.372 508 D HA 0.024 4.666 4.640 0.002 0.000 0.243 508 D C 0.616 176.918 176.300 0.004 0.000 1.121 508 D CA -0.090 53.908 54.000 -0.003 0.000 0.898 508 D CB 0.831 41.627 40.800 -0.006 0.000 1.202 508 D HN 0.358 nan 8.370 nan 0.000 0.428 509 D N 1.144 121.546 120.400 0.003 0.000 2.144 509 D HA -0.116 4.526 4.640 0.002 0.000 0.199 509 D C 2.067 178.375 176.300 0.012 0.000 0.984 509 D CA 0.645 54.650 54.000 0.007 0.000 0.834 509 D CB -0.018 40.785 40.800 0.004 0.000 0.955 509 D HN 0.415 nan 8.370 nan 0.000 0.465 510 I N 1.034 121.611 120.570 0.012 0.000 2.194 510 I HA -0.304 3.868 4.170 0.002 0.000 0.246 510 I C 2.304 178.440 176.117 0.031 0.000 1.093 510 I CA 1.174 62.487 61.300 0.021 0.000 1.355 510 I CB -0.126 37.884 38.000 0.017 0.000 1.046 510 I HN -0.044 nan 8.210 nan 0.000 0.413 511 A N 0.082 122.917 122.820 0.026 0.000 2.015 511 A HA -0.147 4.174 4.320 0.002 0.000 0.219 511 A C 2.274 179.875 177.584 0.028 0.000 1.163 511 A CA 1.109 53.163 52.037 0.029 0.000 0.646 511 A CB -0.530 18.484 19.000 0.022 0.000 0.806 511 A HN 0.433 nan 8.150 nan 0.000 0.448 512 L N -0.694 120.543 121.223 0.024 0.000 2.095 512 L HA -0.093 4.249 4.340 0.002 0.000 0.204 512 L C 2.419 179.304 176.870 0.025 0.000 1.080 512 L CA 1.483 56.337 54.840 0.023 0.000 0.759 512 L CB -0.233 41.836 42.059 0.017 0.000 0.914 512 L HN 0.284 nan 8.230 nan 0.000 0.439 513 K N -0.670 119.745 120.400 0.025 0.000 2.044 513 K HA -0.297 4.025 4.320 0.002 0.000 0.210 513 K C 2.108 178.726 176.600 0.030 0.000 1.049 513 K CA 2.026 58.329 56.287 0.026 0.000 0.927 513 K CB -0.274 32.242 32.500 0.027 0.000 0.713 513 K HN 0.392 nan 8.250 nan 0.000 0.443 514 Q N 0.985 120.806 119.800 0.035 0.000 2.061 514 Q HA -0.182 4.160 4.340 0.002 0.000 0.204 514 Q C 2.129 178.148 176.000 0.032 0.000 0.984 514 Q CA 1.526 57.351 55.803 0.036 0.000 0.846 514 Q CB -0.090 28.671 28.738 0.038 0.000 0.902 514 Q HN 0.308 nan 8.270 nan 0.000 0.421 515 I N 0.201 120.792 120.570 0.034 0.000 2.194 515 I HA -0.358 3.814 4.170 0.002 0.000 0.246 515 I C 2.472 178.609 176.117 0.034 0.000 1.093 515 I CA 1.324 62.647 61.300 0.037 0.000 1.355 515 I CB -0.202 37.824 38.000 0.043 0.000 1.046 515 I HN 0.375 nan 8.210 nan 0.000 0.413 516 M N -0.566 119.052 119.600 0.030 0.000 2.156 516 M HA -0.140 4.342 4.480 0.002 0.000 0.264 516 M C 2.468 178.782 176.300 0.024 0.000 1.067 516 M CA 1.524 56.840 55.300 0.026 0.000 1.131 516 M CB -0.393 32.221 32.600 0.023 0.000 1.368 516 M HN 0.117 nan 8.290 nan 0.000 0.416 517 S N 0.185 115.900 115.700 0.025 0.000 2.428 517 S HA -0.014 4.457 4.470 0.002 0.000 0.230 517 S C 1.371 175.985 174.600 0.024 0.000 1.014 517 S CA 0.948 59.163 58.200 0.025 0.000 0.957 517 S CB -0.039 63.178 63.200 0.029 0.000 0.784 517 S HN 0.281 nan 8.310 nan 0.000 0.499 518 K N 1.704 122.118 120.400 0.023 0.000 2.570 518 K HA 0.289 4.611 4.320 0.002 0.000 0.210 518 K C -0.126 176.483 176.600 0.015 0.000 1.048 518 K CA -0.201 56.097 56.287 0.019 0.000 1.167 518 K CB -0.216 32.294 32.500 0.017 0.000 0.892 518 K HN 0.227 nan 8.250 nan 0.000 0.480 519 N N 1.299 120.009 118.700 0.017 0.000 2.782 519 N HA -0.163 4.578 4.740 0.002 0.000 0.251 519 N C -0.537 174.983 175.510 0.016 0.000 1.101 519 N CA 1.007 54.065 53.050 0.013 0.000 0.764 519 N CB -0.514 37.976 38.487 0.006 0.000 1.122 519 N HN 0.352 nan 8.380 nan 0.000 0.561 520 K N 0.408 120.825 120.400 0.028 0.000 2.211 520 K HA 0.628 4.949 4.320 0.002 0.000 0.237 520 K C 0.546 177.184 176.600 0.063 0.000 1.002 520 K CA -0.687 55.627 56.287 0.044 0.000 0.885 520 K CB 1.836 34.367 32.500 0.053 0.000 1.136 520 K HN -0.175 nan 8.250 nan 0.000 0.448 521 V N 1.532 121.505 119.914 0.098 0.000 3.109 521 V HA 0.474 4.596 4.120 0.002 0.000 0.317 521 V C 0.575 176.748 176.094 0.132 0.000 1.074 521 V CA -0.686 61.686 62.300 0.120 0.000 1.033 521 V CB 1.133 33.062 31.823 0.177 0.000 1.111 521 V HN 0.602 nan 8.190 nan 0.000 0.458 2276 ? N 0.000 9999.020 9999.000 0.036 0.000 0.000 2276 ? HA 0.000 9999.000 9999.000 0.002 0.000 0.000 2276 ? CA 0.000 9999.030 9999.000 0.042 0.000 0.000 2276 ? CB 0.000 9999.000 9999.000 -0.004 0.000 0.000 2276 ? HN 0.000 nan 9999.000 nan 0.000 0.000