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 2y05_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMTKTWTLKK HFVGYPTNSD FELKTSELPP LKNGEVLLEA LFLTVDPYMR DATA SEQUENCE VAAKRLKEGD TMMGQQVAKV VESKNVALPK GTIVLASPGW TTHSISDGKD DATA SEQUENCE LEKLLTEWPD TIPLSLALGT VGMPGLTAYF GLLEICGVKG GETVMVNAAA DATA SEQUENCE GAVGSVVGQI AKLKGCKVVG AVGSDEKVAY LQKLGFDVVF NYKTVESLEE DATA SEQUENCE TLKKASPDGY DCYFDNVGGE FSNTVIGQMK KFGRIAICGA ISTYNRTGPL DATA SEQUENCE PPGPPPEIVI YQELRMEAFV VYRWQGDARQ KALKDLLKWV LEGKIQYKEY DATA SEQUENCE IIEGFENMPA AFMGMLKGDN LGKTIVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.508 174.600 -0.154 0.000 1.055 2 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 2 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 3 M N 2.480 121.937 119.600 -0.239 0.000 2.591 3 M HA 0.587 5.067 4.480 0.000 0.000 0.306 3 M C -0.053 176.078 176.300 -0.281 0.000 1.190 3 M CA -0.509 54.666 55.300 -0.209 0.000 0.889 3 M CB 1.563 34.057 32.600 -0.176 0.000 1.728 3 M HN 0.575 nan 8.290 nan 0.000 0.458 4 T N 1.418 115.882 114.554 -0.149 0.000 2.906 4 T HA 0.590 4.940 4.350 0.000 0.000 0.295 4 T C -1.163 173.482 174.700 -0.092 0.000 1.061 4 T CA -0.662 61.388 62.100 -0.083 0.000 1.000 4 T CB 1.724 70.585 68.868 -0.012 0.000 1.103 4 T HN 0.599 nan 8.240 nan 0.000 0.486 5 K N 2.280 122.592 120.400 -0.146 0.000 2.206 5 K HA 0.663 4.983 4.320 0.000 0.000 0.264 5 K C -0.904 175.641 176.600 -0.091 0.000 0.967 5 K CA -0.725 55.469 56.287 -0.155 0.000 0.844 5 K CB 1.867 34.241 32.500 -0.210 0.000 1.099 5 K HN 0.497 nan 8.250 nan 0.000 0.441 6 T N 1.472 116.062 114.554 0.059 0.000 2.881 6 T HA 0.271 4.621 4.350 0.000 0.000 0.290 6 T C -1.123 173.712 174.700 0.225 0.000 1.000 6 T CA -0.750 61.486 62.100 0.227 0.000 0.978 6 T CB 0.570 69.522 68.868 0.141 0.000 0.997 6 T HN 0.415 nan 8.240 nan 0.000 0.443 7 W N 3.263 124.819 121.300 0.426 0.000 2.335 7 W HA 0.438 5.098 4.660 0.000 0.000 0.306 7 W C 0.969 177.566 176.519 0.131 0.000 1.216 7 W CA -0.588 56.922 57.345 0.276 0.000 1.237 7 W CB 0.896 30.565 29.460 0.348 0.000 1.243 7 W HN 0.682 nan 8.180 nan 0.000 0.493 8 T N 0.912 115.692 114.554 0.378 0.000 2.950 8 T HA 0.541 4.891 4.350 0.000 0.000 0.288 8 T C -0.968 173.800 174.700 0.113 0.000 1.035 8 T CA -1.088 61.104 62.100 0.152 0.000 1.028 8 T CB 1.591 70.513 68.868 0.090 0.000 1.109 8 T HN 0.223 nan 8.240 nan 0.000 0.514 9 L N 1.946 123.119 121.223 -0.083 0.000 2.325 9 L HA 0.431 4.771 4.340 0.000 0.000 0.284 9 L C 1.348 178.086 176.870 -0.219 0.000 1.089 9 L CA 0.019 54.713 54.840 -0.244 0.000 0.836 9 L CB 0.373 42.171 42.059 -0.434 0.000 1.184 9 L HN 0.922 nan 8.230 nan 0.000 0.444 10 K N 2.879 123.179 120.400 -0.167 0.000 2.076 10 K HA 0.097 4.417 4.320 0.000 0.000 0.204 10 K C -0.121 176.363 176.600 -0.193 0.000 1.051 10 K CA 0.968 57.187 56.287 -0.114 0.000 0.949 10 K CB 0.388 32.880 32.500 -0.013 0.000 0.726 10 K HN 0.361 nan 8.250 nan 0.000 0.443 11 K N 0.469 120.701 120.400 -0.280 0.000 2.498 11 K HA 0.217 4.537 4.320 0.000 0.000 0.254 11 K C -1.335 175.000 176.600 -0.442 0.000 0.933 11 K CA -0.685 55.437 56.287 -0.275 0.000 0.806 11 K CB 1.443 33.870 32.500 -0.121 0.000 1.301 11 K HN 0.148 nan 8.250 nan 0.000 0.432 12 H N 1.669 120.552 119.070 -0.312 0.000 2.897 12 H HA 0.065 4.621 4.556 0.000 0.000 0.347 12 H C 0.137 175.291 175.328 -0.291 0.000 1.068 12 H CA 0.655 56.448 56.048 -0.425 0.000 1.426 12 H CB 0.219 29.830 29.762 -0.252 0.000 1.410 12 H HN 0.222 nan 8.280 nan 0.000 0.597 13 F N 1.134 121.104 119.950 0.034 0.000 2.459 13 F HA 0.109 4.636 4.527 0.000 0.000 0.346 13 F C 0.685 176.496 175.800 0.018 0.000 1.128 13 F CA -0.365 57.632 58.000 -0.005 0.000 1.268 13 F CB 0.317 39.321 39.000 0.006 0.000 1.161 13 F HN 0.090 nan 8.300 nan 0.000 0.583 14 V N 2.556 122.600 119.914 0.217 0.000 2.409 14 V HA 0.657 4.777 4.120 0.000 0.000 0.290 14 V C 0.459 176.617 176.094 0.108 0.000 1.017 14 V CA -0.148 62.227 62.300 0.124 0.000 0.841 14 V CB 0.595 32.470 31.823 0.087 0.000 1.003 14 V HN 1.168 nan 8.190 nan 0.000 0.426 15 G N 4.920 113.760 108.800 0.067 0.000 2.528 15 G HA2 -0.280 3.680 3.960 0.000 0.000 0.262 15 G HA3 -0.280 3.680 3.960 0.000 0.000 0.262 15 G C -0.286 174.590 174.900 -0.040 0.000 1.200 15 G CA 0.079 45.190 45.100 0.019 0.000 0.951 15 G HN 0.609 nan 8.290 nan 0.000 0.566 16 Y N 2.561 122.853 120.300 -0.012 0.000 2.457 16 Y HA 0.405 4.955 4.550 0.000 0.000 0.341 16 Y C -1.180 174.657 175.900 -0.105 0.000 1.240 16 Y CA -0.297 57.749 58.100 -0.089 0.000 1.437 16 Y CB 0.154 38.559 38.460 -0.093 0.000 1.328 16 Y HN 0.360 nan 8.280 nan 0.000 0.588 17 P HA 0.089 nan 4.420 nan 0.000 0.272 17 P C -0.384 176.954 177.300 0.063 0.000 1.230 17 P CA -0.236 62.763 63.100 -0.168 0.000 0.788 17 P CB 0.838 32.239 31.700 -0.497 0.000 0.949 18 T N -0.366 114.269 114.554 0.134 0.000 2.907 18 T HA 0.263 4.613 4.350 0.000 0.000 0.290 18 T C 1.202 176.074 174.700 0.286 0.000 1.066 18 T CA -0.584 61.616 62.100 0.167 0.000 1.012 18 T CB 0.470 69.404 68.868 0.111 0.000 1.184 18 T HN 0.187 nan 8.240 nan 0.000 0.522 19 N N 0.735 119.585 118.700 0.251 0.000 2.137 19 N HA -0.138 4.602 4.740 0.000 0.000 0.190 19 N C 1.833 177.551 175.510 0.348 0.000 1.017 19 N CA 1.785 55.021 53.050 0.309 0.000 0.859 19 N CB -0.084 38.502 38.487 0.166 0.000 1.002 19 N HN 0.607 nan 8.380 nan 0.000 0.428 20 S N -0.428 115.401 115.700 0.216 0.000 2.561 20 S HA 0.009 4.479 4.470 0.000 0.000 0.225 20 S C 0.872 175.538 174.600 0.109 0.000 0.977 20 S CA 0.495 58.794 58.200 0.165 0.000 0.926 20 S CB 0.062 63.328 63.200 0.111 0.000 0.769 20 S HN 0.146 nan 8.310 nan 0.000 0.533 21 D N 0.714 121.141 120.400 0.045 0.000 2.347 21 D HA 0.176 4.816 4.640 0.000 0.000 0.215 21 D C -0.277 175.813 176.300 -0.350 0.000 0.976 21 D CA 0.458 54.356 54.000 -0.171 0.000 0.884 21 D CB -0.058 40.650 40.800 -0.154 0.000 0.915 21 D HN 0.454 nan 8.370 nan 0.000 0.526 22 F N 0.500 120.547 119.950 0.163 0.000 2.470 22 F HA 0.413 4.940 4.527 0.000 0.000 0.329 22 F C 0.549 176.553 175.800 0.341 0.000 1.072 22 F CA -1.018 57.102 58.000 0.200 0.000 0.989 22 F CB 1.735 40.771 39.000 0.059 0.000 1.193 22 F HN -0.385 nan 8.300 nan 0.000 0.481 23 E N 2.194 122.760 120.200 0.610 0.000 2.274 23 E HA 0.384 4.734 4.350 0.000 0.000 0.269 23 E C -1.915 174.864 176.600 0.299 0.000 0.891 23 E CA -0.966 55.691 56.400 0.428 0.000 0.784 23 E CB 1.952 31.773 29.700 0.202 0.000 1.225 23 E HN 0.633 nan 8.360 nan 0.000 0.412 24 L N 4.588 125.770 121.223 -0.068 0.000 2.313 24 L HA 0.375 4.715 4.340 0.000 0.000 0.282 24 L C -1.025 175.726 176.870 -0.199 0.000 1.092 24 L CA 0.341 54.866 54.840 -0.526 0.000 0.831 24 L CB 0.297 41.744 42.059 -1.020 0.000 1.159 24 L HN 0.416 nan 8.230 nan 0.000 0.442 25 K N 3.487 123.812 120.400 -0.125 0.000 2.259 25 K HA 0.564 4.884 4.320 0.000 0.000 0.252 25 K C -0.734 175.827 176.600 -0.065 0.000 0.936 25 K CA -0.758 55.492 56.287 -0.062 0.000 0.810 25 K CB 1.859 34.350 32.500 -0.016 0.000 1.143 25 K HN 0.514 nan 8.250 nan 0.000 0.427 26 T N 1.195 115.714 114.554 -0.059 0.000 2.867 26 T HA 0.472 4.822 4.350 0.000 0.000 0.282 26 T C -0.409 174.263 174.700 -0.045 0.000 1.000 26 T CA -0.680 61.385 62.100 -0.059 0.000 1.042 26 T CB 1.240 70.071 68.868 -0.062 0.000 0.973 26 T HN 0.742 nan 8.240 nan 0.000 0.465 27 S N -0.267 115.404 115.700 -0.048 0.000 2.625 27 S HA 0.814 5.284 4.470 0.000 0.000 0.271 27 S C -0.897 173.673 174.600 -0.050 0.000 1.161 27 S CA -1.046 57.131 58.200 -0.039 0.000 0.820 27 S CB 1.176 64.361 63.200 -0.024 0.000 1.137 27 S HN 0.889 nan 8.310 nan 0.000 0.470 28 E N 0.654 120.829 120.200 -0.042 0.000 2.156 28 E HA 0.682 5.032 4.350 0.000 0.000 0.279 28 E C -0.743 175.833 176.600 -0.040 0.000 0.965 28 E CA -0.899 55.472 56.400 -0.049 0.000 0.789 28 E CB 0.749 30.423 29.700 -0.042 0.000 1.098 28 E HN 0.650 nan 8.360 nan 0.000 0.397 29 L N 3.506 124.701 121.223 -0.046 0.000 2.357 29 L HA 0.502 4.842 4.340 0.000 0.000 0.273 29 L C -1.612 175.241 176.870 -0.029 0.000 1.080 29 L CA -1.744 53.078 54.840 -0.031 0.000 0.803 29 L CB 1.540 43.583 42.059 -0.027 0.000 1.174 29 L HN 0.589 nan 8.230 nan 0.000 0.443 30 P HA 0.266 nan 4.420 nan 0.000 0.275 30 P C -2.650 174.640 177.300 -0.017 0.000 1.266 30 P CA -1.181 61.908 63.100 -0.018 0.000 0.793 30 P CB -0.565 31.128 31.700 -0.012 0.000 1.074 31 P HA 0.217 nan 4.420 nan 0.000 0.274 31 P C -0.198 177.096 177.300 -0.010 0.000 1.237 31 P CA -0.203 62.888 63.100 -0.015 0.000 0.793 31 P CB 0.384 32.075 31.700 -0.014 0.000 0.977 32 L N 1.739 122.957 121.223 -0.009 0.000 2.462 32 L HA 0.097 4.437 4.340 0.000 0.000 0.272 32 L C 1.267 178.134 176.870 -0.006 0.000 1.166 32 L CA 0.146 54.983 54.840 -0.006 0.000 0.880 32 L CB -0.253 41.803 42.059 -0.005 0.000 1.142 32 L HN 0.337 nan 8.230 nan 0.000 0.473 33 K N 2.124 122.521 120.400 -0.005 0.000 2.155 33 K HA 0.135 4.455 4.320 0.000 0.000 0.237 33 K C -0.019 176.578 176.600 -0.004 0.000 1.040 33 K CA -0.803 55.481 56.287 -0.005 0.000 0.912 33 K CB 0.338 32.836 32.500 -0.004 0.000 1.137 33 K HN 0.371 nan 8.250 nan 0.000 0.498 34 N N -0.104 118.594 118.700 -0.004 0.000 2.483 34 N HA 0.099 4.840 4.740 0.000 0.000 0.264 34 N C 0.560 176.068 175.510 -0.003 0.000 1.197 34 N CA 1.521 54.569 53.050 -0.003 0.000 0.927 34 N CB 0.546 39.031 38.487 -0.003 0.000 1.065 34 N HN 0.697 nan 8.380 nan 0.000 0.461 35 G N 1.605 110.404 108.800 -0.003 0.000 2.176 35 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 35 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 35 G C -0.189 174.710 174.900 -0.002 0.000 0.979 35 G CA 0.180 45.279 45.100 -0.003 0.000 0.641 35 G HN 0.614 nan 8.290 nan 0.000 0.530 36 E N -0.266 119.932 120.200 -0.002 0.000 2.222 36 E HA 0.600 4.950 4.350 0.000 0.000 0.272 36 E C 0.303 176.902 176.600 -0.002 0.000 0.982 36 E CA -0.366 56.033 56.400 -0.002 0.000 0.842 36 E CB 2.470 32.169 29.700 -0.001 0.000 1.144 36 E HN 0.724 nan 8.360 nan 0.000 0.397 37 V N -0.086 119.827 119.914 -0.001 0.000 2.864 37 V HA 0.559 4.679 4.120 0.000 0.000 0.314 37 V C -0.928 175.169 176.094 0.004 0.000 1.073 37 V CA -1.172 61.127 62.300 -0.000 0.000 0.956 37 V CB 1.587 33.408 31.823 -0.004 0.000 1.023 37 V HN 0.458 nan 8.190 nan 0.000 0.435 38 L N 3.688 124.915 121.223 0.007 0.000 2.282 38 L HA 0.646 4.986 4.340 0.000 0.000 0.288 38 L C -0.598 176.281 176.870 0.015 0.000 1.033 38 L CA -0.176 54.676 54.840 0.020 0.000 0.807 38 L CB 0.796 42.874 42.059 0.031 0.000 1.209 38 L HN 0.734 nan 8.230 nan 0.000 0.423 39 L N 4.564 125.792 121.223 0.009 0.000 2.317 39 L HA 0.555 4.895 4.340 0.000 0.000 0.281 39 L C -0.266 176.551 176.870 -0.088 0.000 1.024 39 L CA -0.512 54.310 54.840 -0.029 0.000 0.810 39 L CB 1.752 43.795 42.059 -0.027 0.000 1.240 39 L HN 0.614 nan 8.230 nan 0.000 0.427 40 E N 2.479 122.587 120.200 -0.154 0.000 2.182 40 E HA 0.506 4.856 4.350 0.000 0.000 0.258 40 E C -0.658 175.776 176.600 -0.276 0.000 0.879 40 E CA -0.781 55.409 56.400 -0.350 0.000 0.754 40 E CB 1.685 31.217 29.700 -0.280 0.000 1.162 40 E HN 0.695 nan 8.360 nan 0.000 0.419 41 A N 5.073 127.710 122.820 -0.305 0.000 2.546 41 A HA 0.072 4.392 4.320 0.000 0.000 0.243 41 A C 0.574 178.026 177.584 -0.220 0.000 1.063 41 A CA 0.265 52.188 52.037 -0.190 0.000 0.757 41 A CB 0.160 19.074 19.000 -0.144 0.000 0.991 41 A HN 0.892 nan 8.150 nan 0.000 0.503 42 L N 1.128 122.230 121.223 -0.202 0.000 2.362 42 L HA 0.312 4.652 4.340 0.000 0.000 0.204 42 L C -0.473 176.003 176.870 -0.658 0.000 1.060 42 L CA 0.552 55.143 54.840 -0.415 0.000 0.827 42 L CB 0.066 41.923 42.059 -0.337 0.000 1.027 42 L HN 0.663 nan 8.230 nan 0.000 0.474 43 F N 0.100 120.033 119.950 -0.028 0.000 2.573 43 F HA 0.528 5.055 4.527 0.000 0.000 0.316 43 F C -0.807 174.986 175.800 -0.012 0.000 1.148 43 F CA -0.680 57.311 58.000 -0.016 0.000 0.940 43 F CB 1.626 40.617 39.000 -0.014 0.000 1.214 43 F HN -0.305 nan 8.300 nan 0.000 0.448 44 L N 1.805 123.122 121.223 0.157 0.000 2.342 44 L HA 0.730 5.070 4.340 0.000 0.000 0.271 44 L C 0.181 177.063 176.870 0.020 0.000 1.008 44 L CA -0.565 54.312 54.840 0.062 0.000 0.818 44 L CB 2.080 44.136 42.059 -0.004 0.000 1.296 44 L HN 0.603 nan 8.230 nan 0.000 0.427 45 T N 1.702 116.262 114.554 0.011 0.000 2.907 45 T HA 0.729 5.079 4.350 0.000 0.000 0.284 45 T C -0.638 174.010 174.700 -0.087 0.000 1.004 45 T CA -0.553 61.553 62.100 0.011 0.000 1.063 45 T CB 1.055 69.982 68.868 0.098 0.000 0.992 45 T HN 0.488 nan 8.240 nan 0.000 0.483 46 V N 1.586 121.462 119.914 -0.063 0.000 2.715 46 V HA 0.893 5.013 4.120 0.000 0.000 0.310 46 V C -1.073 175.088 176.094 0.113 0.000 1.054 46 V CA -0.886 61.394 62.300 -0.033 0.000 0.928 46 V CB 1.848 33.656 31.823 -0.025 0.000 1.007 46 V HN 0.958 nan 8.190 nan 0.000 0.437 47 D N 2.539 123.012 120.400 0.122 0.000 2.736 47 D HA 0.482 5.122 4.640 0.000 0.000 0.223 47 D C -2.455 173.940 176.300 0.158 0.000 1.231 47 D CA -1.023 53.057 54.000 0.133 0.000 0.818 47 D CB 2.737 43.633 40.800 0.161 0.000 1.587 47 D HN 0.247 nan 8.370 nan 0.000 0.463 48 P HA -0.212 nan 4.420 nan 0.000 0.216 48 P C 1.135 178.578 177.300 0.237 0.000 1.150 48 P CA 1.146 64.436 63.100 0.318 0.000 0.843 48 P CB -0.077 31.858 31.700 0.391 0.000 0.787 49 Y N -1.560 118.862 120.300 0.204 0.000 2.315 49 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 49 Y C 1.969 177.932 175.900 0.104 0.000 1.154 49 Y CA 0.964 59.109 58.100 0.075 0.000 1.229 49 Y CB -1.752 36.768 38.460 0.100 0.000 0.980 49 Y HN -0.112 nan 8.280 nan 0.000 0.540 50 M N 0.148 119.484 119.600 -0.440 0.000 2.213 50 M HA -0.159 4.321 4.480 0.000 0.000 0.263 50 M C 2.303 178.704 176.300 0.169 0.000 1.062 50 M CA 1.922 57.082 55.300 -0.233 0.000 1.105 50 M CB -0.262 32.097 32.600 -0.401 0.000 1.385 50 M HN 0.223 nan 8.290 nan 0.000 0.417 51 R N 0.515 121.228 120.500 0.354 0.000 2.096 51 R HA -0.079 4.261 4.340 0.000 0.000 0.235 51 R C 1.618 178.040 176.300 0.202 0.000 1.127 51 R CA 1.594 57.928 56.100 0.390 0.000 0.968 51 R CB -0.786 29.650 30.300 0.227 0.000 0.861 51 R HN 0.241 nan 8.270 nan 0.000 0.440 52 V N 0.228 120.145 119.914 0.006 0.000 2.446 52 V HA 0.019 4.139 4.120 0.000 0.000 0.244 52 V C 2.256 178.368 176.094 0.030 0.000 1.039 52 V CA 1.592 63.851 62.300 -0.068 0.000 1.045 52 V CB -0.678 30.993 31.823 -0.253 0.000 0.681 52 V HN 0.477 nan 8.190 nan 0.000 0.459 53 A N 0.121 122.994 122.820 0.088 0.000 2.014 53 A HA 0.032 4.352 4.320 0.000 0.000 0.218 53 A C 2.383 180.004 177.584 0.061 0.000 1.163 53 A CA 1.556 53.654 52.037 0.101 0.000 0.652 53 A CB -0.601 18.523 19.000 0.208 0.000 0.808 53 A HN 0.532 nan 8.150 nan 0.000 0.449 54 A N 0.425 123.288 122.820 0.072 0.000 1.948 54 A HA -0.222 4.098 4.320 0.000 0.000 0.220 54 A C 2.014 179.611 177.584 0.022 0.000 1.177 54 A CA 1.983 54.017 52.037 -0.005 0.000 0.636 54 A CB -0.459 18.557 19.000 0.027 0.000 0.815 54 A HN 0.555 nan 8.150 nan 0.000 0.449 55 K N -0.985 119.440 120.400 0.043 0.000 2.211 55 K HA -0.132 4.188 4.320 0.000 0.000 0.204 55 K C 1.832 178.414 176.600 -0.030 0.000 1.047 55 K CA 1.453 57.726 56.287 -0.024 0.000 0.935 55 K CB -0.089 32.373 32.500 -0.063 0.000 0.728 55 K HN 0.244 nan 8.250 nan 0.000 0.452 56 R N 0.329 120.837 120.500 0.013 0.000 2.297 56 R HA 0.180 4.520 4.340 0.000 0.000 0.197 56 R C 0.132 176.454 176.300 0.036 0.000 0.943 56 R CA 0.140 56.245 56.100 0.008 0.000 1.038 56 R CB -0.042 30.258 30.300 0.001 0.000 0.957 56 R HN 0.058 nan 8.270 nan 0.000 0.484 57 L N 0.751 122.008 121.223 0.058 0.000 2.452 57 L HA 0.098 4.438 4.340 0.000 0.000 0.267 57 L C 0.393 177.286 176.870 0.039 0.000 1.188 57 L CA -0.196 54.644 54.840 0.001 0.000 0.821 57 L CB 0.638 42.633 42.059 -0.107 0.000 1.102 57 L HN -0.116 nan 8.230 nan 0.000 0.470 58 K N 1.142 121.531 120.400 -0.018 0.000 2.218 58 K HA 0.166 4.486 4.320 0.000 0.000 0.276 58 K C -0.323 176.197 176.600 -0.133 0.000 1.022 58 K CA -0.629 55.642 56.287 -0.025 0.000 0.946 58 K CB 0.972 33.459 32.500 -0.020 0.000 1.000 58 K HN 0.554 nan 8.250 nan 0.000 0.468 59 E N 0.148 120.243 120.200 -0.174 0.000 2.502 59 E HA 0.145 4.495 4.350 0.000 0.000 0.261 59 E C 1.238 177.764 176.600 -0.123 0.000 0.974 59 E CA 1.196 57.465 56.400 -0.219 0.000 0.936 59 E CB 0.279 29.874 29.700 -0.175 0.000 0.926 59 E HN 0.908 nan 8.360 nan 0.000 0.459 60 G N 3.221 111.953 108.800 -0.113 0.000 2.258 60 G HA2 -0.227 3.733 3.960 0.000 0.000 0.233 60 G HA3 -0.227 3.733 3.960 0.000 0.000 0.233 60 G C -0.069 174.801 174.900 -0.050 0.000 1.006 60 G CA -0.040 45.025 45.100 -0.059 0.000 0.620 60 G HN 0.581 nan 8.290 nan 0.000 0.511 61 D N 1.981 122.335 120.400 -0.077 0.000 2.399 61 D HA 0.437 5.077 4.640 0.000 0.000 0.241 61 D C 0.947 177.212 176.300 -0.059 0.000 1.133 61 D CA 0.693 54.656 54.000 -0.061 0.000 0.890 61 D CB 0.693 41.447 40.800 -0.076 0.000 1.201 61 D HN 0.183 nan 8.370 nan 0.000 0.432 62 T N 2.838 117.378 114.554 -0.023 0.000 2.916 62 T HA 0.047 4.397 4.350 0.000 0.000 0.303 62 T C 0.910 175.546 174.700 -0.107 0.000 1.025 62 T CA -0.519 61.578 62.100 -0.004 0.000 1.142 62 T CB 0.325 69.224 68.868 0.051 0.000 0.947 62 T HN 0.093 nan 8.240 nan 0.000 0.544 63 M N 4.282 123.727 119.600 -0.257 0.000 2.248 63 M HA 0.142 4.622 4.480 0.000 0.000 0.345 63 M C 0.537 176.599 176.300 -0.397 0.000 1.243 63 M CA -0.207 54.707 55.300 -0.643 0.000 1.090 63 M CB 0.229 31.789 32.600 -1.733 0.000 1.683 63 M HN 0.625 nan 8.290 nan 0.000 0.450 64 M N 1.736 121.208 119.600 -0.214 0.000 2.255 64 M HA 0.785 5.265 4.480 0.000 0.000 0.336 64 M C 0.010 176.480 176.300 0.283 0.000 1.135 64 M CA -0.189 55.155 55.300 0.073 0.000 1.145 64 M CB 0.505 33.178 32.600 0.121 0.000 1.473 64 M HN 0.693 nan 8.290 nan 0.000 0.462 65 G N 1.301 110.314 108.800 0.356 0.000 2.328 65 G HA2 0.241 4.201 3.960 0.000 0.000 0.299 65 G HA3 0.241 4.201 3.960 0.000 0.000 0.299 65 G C -2.374 172.699 174.900 0.289 0.000 1.435 65 G CA -0.830 44.512 45.100 0.403 0.000 0.865 65 G HN 1.059 nan 8.290 nan 0.000 0.601 66 Q N -0.644 119.303 119.800 0.246 0.000 2.248 66 Q HA 0.732 5.072 4.340 0.000 0.000 0.263 66 Q C -0.411 175.670 176.000 0.135 0.000 1.007 66 Q CA -0.716 55.192 55.803 0.175 0.000 0.877 66 Q CB 1.636 30.481 28.738 0.178 0.000 1.315 66 Q HN 0.763 nan 8.270 nan 0.000 0.454 67 Q N -0.121 119.741 119.800 0.104 0.000 2.418 67 Q HA 0.541 4.881 4.340 0.000 0.000 0.282 67 Q C -1.529 174.511 176.000 0.067 0.000 1.044 67 Q CA -0.990 54.867 55.803 0.089 0.000 0.813 67 Q CB 1.718 30.501 28.738 0.074 0.000 1.428 67 Q HN 0.381 nan 8.270 nan 0.000 0.402 68 V N 1.341 121.310 119.914 0.092 0.000 2.408 68 V HA 0.670 4.790 4.120 0.000 0.000 0.267 68 V C -0.205 175.911 176.094 0.038 0.000 1.047 68 V CA 0.068 62.407 62.300 0.066 0.000 0.937 68 V CB 0.421 32.325 31.823 0.135 0.000 0.999 68 V HN 0.820 nan 8.190 nan 0.000 0.472 69 A N 5.302 128.115 122.820 -0.012 0.000 2.384 69 A HA 0.819 5.139 4.320 0.000 0.000 0.312 69 A C -0.521 177.032 177.584 -0.052 0.000 1.113 69 A CA -0.891 51.118 52.037 -0.046 0.000 0.779 69 A CB 1.576 20.548 19.000 -0.046 0.000 1.307 69 A HN 0.722 nan 8.150 nan 0.000 0.436 70 K N 1.395 121.755 120.400 -0.067 0.000 2.244 70 K HA 0.560 4.880 4.320 0.000 0.000 0.260 70 K C -1.225 175.347 176.600 -0.046 0.000 0.951 70 K CA -0.516 55.738 56.287 -0.055 0.000 0.826 70 K CB 1.495 33.960 32.500 -0.058 0.000 1.108 70 K HN 0.427 nan 8.250 nan 0.000 0.433 71 V N 5.912 125.806 119.914 -0.033 0.000 2.421 71 V HA -0.020 4.100 4.120 0.000 0.000 0.271 71 V C 1.103 177.188 176.094 -0.016 0.000 1.031 71 V CA 0.031 62.318 62.300 -0.021 0.000 1.032 71 V CB 0.680 32.493 31.823 -0.017 0.000 1.009 71 V HN 0.766 nan 8.190 nan 0.000 0.477 72 V N 1.130 121.039 119.914 -0.007 0.000 3.621 72 V HA 0.454 4.574 4.120 0.000 0.000 0.263 72 V C 0.485 176.581 176.094 0.004 0.000 1.272 72 V CA 0.389 62.689 62.300 0.000 0.000 1.080 72 V CB 0.294 32.125 31.823 0.013 0.000 0.816 72 V HN 0.691 nan 8.190 nan 0.000 0.451 73 E N 0.661 120.864 120.200 0.005 0.000 2.340 73 E HA 0.728 5.078 4.350 0.000 0.000 0.273 73 E C -1.297 175.302 176.600 -0.001 0.000 0.891 73 E CA -0.034 56.366 56.400 0.001 0.000 0.757 73 E CB 2.268 31.969 29.700 0.001 0.000 1.231 73 E HN 0.263 nan 8.360 nan 0.000 0.439 74 S N 1.148 116.846 115.700 -0.003 0.000 2.572 74 S HA 0.397 4.867 4.470 0.000 0.000 0.274 74 S C -0.716 173.882 174.600 -0.004 0.000 1.150 74 S CA -0.636 57.562 58.200 -0.003 0.000 0.944 74 S CB 0.707 63.904 63.200 -0.004 0.000 1.071 74 S HN 0.406 nan 8.310 nan 0.000 0.479 75 K N 2.793 123.191 120.400 -0.003 0.000 2.726 75 K HA 0.261 4.581 4.320 0.000 0.000 0.209 75 K C -0.380 176.218 176.600 -0.003 0.000 1.082 75 K CA -0.281 56.004 56.287 -0.003 0.000 1.081 75 K CB 0.228 32.725 32.500 -0.004 0.000 0.830 75 K HN 0.429 nan 8.250 nan 0.000 0.470 76 N N 1.217 119.915 118.700 -0.003 0.000 2.491 76 N HA 0.022 4.762 4.740 0.000 0.000 0.274 76 N C 0.823 176.331 175.510 -0.003 0.000 1.023 76 N CA -0.196 52.852 53.050 -0.003 0.000 0.902 76 N CB 1.880 40.365 38.487 -0.003 0.000 1.267 76 N HN -0.078 nan 8.380 nan 0.000 0.503 77 V N 1.976 121.888 119.914 -0.002 0.000 2.720 77 V HA -0.033 4.087 4.120 0.000 0.000 0.256 77 V C 1.749 177.842 176.094 -0.002 0.000 1.082 77 V CA 1.932 64.231 62.300 -0.002 0.000 1.101 77 V CB -0.949 30.873 31.823 -0.001 0.000 0.693 77 V HN 0.571 nan 8.190 nan 0.000 0.479 78 A N -0.032 122.786 122.820 -0.002 0.000 2.169 78 A HA 0.416 4.736 4.320 0.000 0.000 0.212 78 A C 1.400 178.981 177.584 -0.004 0.000 1.153 78 A CA 0.671 52.707 52.037 -0.002 0.000 0.756 78 A CB -0.308 18.691 19.000 -0.002 0.000 0.813 78 A HN 0.592 nan 8.150 nan 0.000 0.471 79 L N 1.547 122.767 121.223 -0.005 0.000 2.637 79 L HA 0.271 4.611 4.340 0.000 0.000 0.241 79 L C -2.605 174.261 176.870 -0.007 0.000 1.398 79 L CA -1.868 52.967 54.840 -0.007 0.000 0.895 79 L CB 1.532 43.586 42.059 -0.008 0.000 1.183 79 L HN 0.071 nan 8.230 nan 0.000 0.497 80 P HA 0.041 nan 4.420 nan 0.000 0.272 80 P C -0.452 176.843 177.300 -0.008 0.000 1.230 80 P CA -0.269 62.828 63.100 -0.006 0.000 0.788 80 P CB 0.830 32.528 31.700 -0.004 0.000 0.949 81 K N 0.399 120.795 120.400 -0.007 0.000 2.518 81 K HA 0.216 4.536 4.320 0.000 0.000 0.276 81 K C 1.418 178.012 176.600 -0.009 0.000 0.974 81 K CA 1.261 57.543 56.287 -0.008 0.000 0.986 81 K CB -0.593 31.904 32.500 -0.006 0.000 0.901 81 K HN 0.841 nan 8.250 nan 0.000 0.497 82 G N 1.582 110.374 108.800 -0.013 0.000 2.225 82 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 82 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 82 G C 0.238 175.127 174.900 -0.019 0.000 0.988 82 G CA 0.323 45.414 45.100 -0.014 0.000 0.625 82 G HN 0.601 nan 8.290 nan 0.000 0.527 83 T N 2.877 117.419 114.554 -0.020 0.000 2.902 83 T HA 0.440 4.790 4.350 0.000 0.000 0.301 83 T C 0.701 175.377 174.700 -0.040 0.000 1.012 83 T CA 0.261 62.345 62.100 -0.027 0.000 1.151 83 T CB 1.029 69.883 68.868 -0.023 0.000 0.946 83 T HN 0.256 nan 8.240 nan 0.000 0.542 84 I N 4.713 125.248 120.570 -0.058 0.000 2.353 84 I HA 0.443 4.613 4.170 0.000 0.000 0.293 84 I C 0.496 176.558 176.117 -0.093 0.000 0.992 84 I CA -0.757 60.494 61.300 -0.082 0.000 1.268 84 I CB 0.627 38.555 38.000 -0.120 0.000 1.387 84 I HN 0.422 nan 8.210 nan 0.000 0.478 85 V N 4.904 124.771 119.914 -0.078 0.000 3.102 85 V HA 0.638 4.758 4.120 0.000 0.000 0.312 85 V C -0.581 175.475 176.094 -0.063 0.000 1.135 85 V CA -1.046 61.214 62.300 -0.067 0.000 1.022 85 V CB 2.456 34.255 31.823 -0.039 0.000 1.056 85 V HN 0.492 nan 8.190 nan 0.000 0.436 86 L N 2.540 123.733 121.223 -0.050 0.000 2.289 86 L HA 0.884 5.225 4.340 0.000 0.000 0.285 86 L C 0.317 177.189 176.870 0.003 0.000 1.049 86 L CA -0.102 54.727 54.840 -0.019 0.000 0.804 86 L CB 1.407 43.461 42.059 -0.009 0.000 1.195 86 L HN 1.102 nan 8.230 nan 0.000 0.428 87 A N 1.902 124.735 122.820 0.021 0.000 2.556 87 A HA 0.746 5.066 4.320 0.000 0.000 0.294 87 A C -0.579 177.040 177.584 0.058 0.000 1.091 87 A CA -0.467 51.588 52.037 0.030 0.000 0.704 87 A CB 1.878 20.889 19.000 0.019 0.000 1.300 87 A HN 0.500 nan 8.150 nan 0.000 0.406 88 S N 2.115 117.852 115.700 0.062 0.000 2.139 88 S HA 0.331 4.801 4.470 0.000 0.000 0.183 88 S C -2.023 172.635 174.600 0.096 0.000 1.473 88 S CA -0.567 57.689 58.200 0.094 0.000 1.263 88 S CB 0.436 63.685 63.200 0.081 0.000 1.170 88 S HN 0.647 nan 8.310 nan 0.000 0.430 89 P HA 0.257 nan 4.420 nan 0.000 0.249 89 P C 0.850 178.238 177.300 0.146 0.000 1.229 89 P CA 0.432 63.591 63.100 0.098 0.000 0.788 89 P CB -0.022 31.726 31.700 0.080 0.000 1.072 90 G N 0.332 109.258 108.800 0.209 0.000 2.582 90 G HA2 -0.163 3.797 3.960 0.000 0.000 0.222 90 G HA3 -0.163 3.797 3.960 0.000 0.000 0.222 90 G C -1.495 173.696 174.900 0.485 0.000 1.311 90 G CA -0.759 44.532 45.100 0.319 0.000 0.915 90 G HN -0.012 nan 8.290 nan 0.000 0.528 91 W N 1.364 122.786 121.300 0.203 0.000 2.290 91 W HA 0.651 5.311 4.660 0.000 0.000 0.408 91 W C 0.804 177.628 176.519 0.508 0.000 0.966 91 W CA -0.034 57.516 57.345 0.342 0.000 1.579 91 W CB 0.123 29.755 29.460 0.285 0.000 1.662 91 W HN 0.679 nan 8.180 nan 0.000 0.341 92 T N 0.157 115.039 114.554 0.547 0.000 2.982 92 T HA 0.237 4.587 4.350 0.000 0.000 0.321 92 T C 1.117 175.748 174.700 -0.114 0.000 1.229 92 T CA -0.068 62.151 62.100 0.199 0.000 1.044 92 T CB 1.199 70.156 68.868 0.149 0.000 1.184 92 T HN 0.247 nan 8.240 nan 0.000 0.477 93 T N 0.929 115.216 114.554 -0.445 0.000 2.978 93 T HA 0.190 4.540 4.350 0.000 0.000 0.262 93 T C 0.391 174.827 174.700 -0.439 0.000 1.063 93 T CA 0.832 62.633 62.100 -0.498 0.000 1.140 93 T CB -0.224 68.337 68.868 -0.513 0.000 0.886 93 T HN 0.676 nan 8.240 nan 0.000 0.470 94 H N 0.534 119.507 119.070 -0.161 0.000 2.865 94 H HA 0.685 5.241 4.556 0.000 0.000 0.362 94 H C -0.768 174.525 175.328 -0.058 0.000 1.114 94 H CA -0.498 55.491 56.048 -0.099 0.000 1.208 94 H CB 2.158 31.859 29.762 -0.101 0.000 1.727 94 H HN 0.379 nan 8.280 nan 0.000 0.534 95 S N 1.811 117.547 115.700 0.060 0.000 2.596 95 S HA 0.644 5.114 4.470 0.000 0.000 0.270 95 S C -1.180 173.438 174.600 0.029 0.000 1.155 95 S CA -0.948 57.276 58.200 0.040 0.000 0.827 95 S CB 1.384 64.602 63.200 0.031 0.000 1.130 95 S HN 0.462 nan 8.310 nan 0.000 0.467 96 I N 1.787 122.370 120.570 0.022 0.000 2.404 96 I HA 0.629 4.799 4.170 0.000 0.000 0.293 96 I C -0.143 175.981 176.117 0.010 0.000 0.992 96 I CA -0.312 60.996 61.300 0.014 0.000 1.149 96 I CB 1.938 39.944 38.000 0.009 0.000 1.315 96 I HN 0.751 nan 8.210 nan 0.000 0.446 97 S N 2.952 118.656 115.700 0.007 0.000 2.548 97 S HA 0.285 4.755 4.470 0.000 0.000 0.286 97 S C 0.146 174.747 174.600 0.001 0.000 1.098 97 S CA -0.772 57.430 58.200 0.004 0.000 0.930 97 S CB 1.400 64.602 63.200 0.004 0.000 1.070 97 S HN 0.702 nan 8.310 nan 0.000 0.480 98 D N 2.000 122.400 120.400 0.001 0.000 2.363 98 D HA 0.207 4.847 4.640 0.000 0.000 0.226 98 D C 1.438 177.737 176.300 -0.002 0.000 1.020 98 D CA 0.945 54.944 54.000 -0.001 0.000 0.892 98 D CB -0.392 40.407 40.800 -0.001 0.000 0.900 98 D HN 1.048 nan 8.370 nan 0.000 0.531 99 G N 0.552 109.351 108.800 -0.002 0.000 2.241 99 G HA2 -0.389 3.571 3.960 0.000 0.000 0.244 99 G HA3 -0.389 3.571 3.960 0.000 0.000 0.244 99 G C 1.187 176.085 174.900 -0.003 0.000 0.998 99 G CA 0.342 45.441 45.100 -0.003 0.000 0.621 99 G HN 0.425 nan 8.290 nan 0.000 0.519 100 K N 0.629 121.028 120.400 -0.002 0.000 2.211 100 K HA 0.024 4.344 4.320 0.000 0.000 0.203 100 K C 1.347 177.945 176.600 -0.003 0.000 1.050 100 K CA 1.368 57.653 56.287 -0.003 0.000 0.945 100 K CB -0.059 32.439 32.500 -0.003 0.000 0.732 100 K HN 0.598 nan 8.250 nan 0.000 0.451 101 D N 0.190 120.589 120.400 -0.003 0.000 2.491 101 D HA 0.067 4.707 4.640 0.000 0.000 0.228 101 D C 0.081 176.381 176.300 -0.000 0.000 1.183 101 D CA -0.057 53.941 54.000 -0.003 0.000 0.827 101 D CB -0.117 40.682 40.800 -0.002 0.000 0.989 101 D HN 0.014 nan 8.370 nan 0.000 0.494 102 L N -0.229 120.993 121.223 -0.001 0.000 2.313 102 L HA 0.575 4.915 4.340 0.000 0.000 0.268 102 L C -0.080 176.788 176.870 -0.003 0.000 1.010 102 L CA -1.023 53.816 54.840 -0.003 0.000 0.814 102 L CB 2.218 44.273 42.059 -0.007 0.000 1.304 102 L HN 0.007 nan 8.230 nan 0.000 0.441 103 E N 1.794 121.989 120.200 -0.008 0.000 2.265 103 E HA 0.299 4.649 4.350 0.000 0.000 0.262 103 E C -1.337 175.246 176.600 -0.028 0.000 0.889 103 E CA -0.702 55.693 56.400 -0.008 0.000 0.789 103 E CB 1.833 31.536 29.700 0.006 0.000 1.221 103 E HN 0.447 nan 8.360 nan 0.000 0.414 104 K N 3.222 123.606 120.400 -0.028 0.000 2.219 104 K HA 0.274 4.594 4.320 0.000 0.000 0.258 104 K C 0.340 176.902 176.600 -0.063 0.000 1.008 104 K CA -0.327 55.930 56.287 -0.049 0.000 0.928 104 K CB 0.722 33.204 32.500 -0.029 0.000 0.983 104 K HN 0.461 nan 8.250 nan 0.000 0.484 105 L N 2.184 123.334 121.223 -0.123 0.000 2.475 105 L HA 0.156 4.496 4.340 0.000 0.000 0.253 105 L C 0.478 177.356 176.870 0.013 0.000 1.198 105 L CA -0.603 54.145 54.840 -0.154 0.000 0.814 105 L CB 0.033 41.813 42.059 -0.466 0.000 1.134 105 L HN 0.433 nan 8.230 nan 0.000 0.478 106 L N 0.878 122.196 121.223 0.158 0.000 2.559 106 L HA -0.064 4.276 4.340 0.000 0.000 0.274 106 L C 1.655 178.632 176.870 0.178 0.000 1.205 106 L CA 0.029 54.981 54.840 0.187 0.000 0.907 106 L CB 0.322 42.529 42.059 0.246 0.000 1.153 106 L HN 0.727 nan 8.230 nan 0.000 0.490 107 T N 1.108 115.723 114.554 0.103 0.000 2.680 107 T HA -0.215 4.135 4.350 0.000 0.000 0.268 107 T C 1.461 176.222 174.700 0.101 0.000 1.033 107 T CA 2.049 64.198 62.100 0.083 0.000 1.152 107 T CB -0.172 68.726 68.868 0.051 0.000 0.859 107 T HN 0.773 nan 8.240 nan 0.000 0.452 108 E N 0.081 120.339 120.200 0.095 0.000 2.463 108 E HA -0.071 4.279 4.350 0.000 0.000 0.191 108 E C 0.406 177.060 176.600 0.090 0.000 1.083 108 E CA -0.181 56.258 56.400 0.065 0.000 0.872 108 E CB -0.341 29.367 29.700 0.014 0.000 0.966 108 E HN 0.608 nan 8.360 nan 0.000 0.491 109 W N 4.431 125.720 121.300 -0.018 0.000 2.469 109 W HA 0.131 4.791 4.660 0.000 0.000 0.321 109 W C -2.267 174.242 176.519 -0.016 0.000 1.415 109 W CA -1.451 55.881 57.345 -0.022 0.000 1.308 109 W CB 0.524 29.971 29.460 -0.021 0.000 1.368 109 W HN 0.032 nan 8.180 nan 0.000 0.546 110 P HA 0.122 nan 4.420 nan 0.000 0.281 110 P C -0.062 177.278 177.300 0.067 0.000 1.264 110 P CA -0.050 63.037 63.100 -0.020 0.000 0.824 110 P CB 1.136 32.767 31.700 -0.115 0.000 1.092 111 D N -2.091 118.362 120.400 0.088 0.000 2.340 111 D HA -0.064 4.576 4.640 0.000 0.000 0.220 111 D C 1.083 177.427 176.300 0.073 0.000 1.039 111 D CA 0.344 54.415 54.000 0.118 0.000 0.866 111 D CB -0.924 39.935 40.800 0.098 0.000 0.913 111 D HN 0.358 nan 8.370 nan 0.000 0.523 112 T N -1.507 113.060 114.554 0.022 0.000 3.100 112 T HA 0.135 4.485 4.350 0.000 0.000 0.253 112 T C 1.060 175.765 174.700 0.010 0.000 1.118 112 T CA -0.407 61.706 62.100 0.022 0.000 1.058 112 T CB -0.584 68.289 68.868 0.009 0.000 0.953 112 T HN 0.446 nan 8.240 nan 0.000 0.515 113 I N -1.439 119.099 120.570 -0.052 0.000 2.569 113 I HA 0.707 4.877 4.170 0.000 0.000 0.296 113 I C -3.174 172.929 176.117 -0.023 0.000 1.028 113 I CA -3.385 57.823 61.300 -0.154 0.000 1.082 113 I CB 1.815 39.577 38.000 -0.395 0.000 1.264 113 I HN -0.297 nan 8.210 nan 0.000 0.429 114 P HA 0.217 nan 4.420 nan 0.000 0.269 114 P C 0.599 177.933 177.300 0.056 0.000 1.209 114 P CA -0.310 62.760 63.100 -0.051 0.000 0.776 114 P CB 0.831 32.422 31.700 -0.181 0.000 0.876 115 L N 1.251 122.483 121.223 0.016 0.000 2.265 115 L HA -0.172 4.168 4.340 0.000 0.000 0.215 115 L C 2.107 178.865 176.870 -0.187 0.000 1.117 115 L CA 1.673 56.492 54.840 -0.036 0.000 0.782 115 L CB -0.782 41.264 42.059 -0.023 0.000 0.914 115 L HN 0.440 nan 8.230 nan 0.000 0.441 116 S N -0.371 115.036 115.700 -0.488 0.000 2.481 116 S HA -0.059 4.411 4.470 0.000 0.000 0.231 116 S C 1.821 176.317 174.600 -0.173 0.000 0.996 116 S CA 0.459 58.346 58.200 -0.520 0.000 0.942 116 S CB -0.471 62.136 63.200 -0.988 0.000 0.768 116 S HN 0.392 nan 8.310 nan 0.000 0.520 117 L N 1.007 122.197 121.223 -0.055 0.000 2.353 117 L HA -0.035 4.305 4.340 0.000 0.000 0.220 117 L C 2.861 179.851 176.870 0.200 0.000 1.133 117 L CA 0.994 55.864 54.840 0.049 0.000 0.798 117 L CB -0.907 41.135 42.059 -0.030 0.000 0.922 117 L HN 0.479 nan 8.230 nan 0.000 0.445 118 A N -0.141 122.805 122.820 0.209 0.000 2.172 118 A HA -0.038 4.282 4.320 0.000 0.000 0.216 118 A C 2.000 179.630 177.584 0.076 0.000 1.154 118 A CA 0.944 53.048 52.037 0.113 0.000 0.701 118 A CB -0.309 18.566 19.000 -0.209 0.000 0.789 118 A HN 0.459 nan 8.150 nan 0.000 0.465 119 L N -2.151 119.109 121.223 0.062 0.000 2.693 119 L HA 0.299 4.640 4.340 0.000 0.000 0.235 119 L C 1.511 178.442 176.870 0.102 0.000 1.127 119 L CA 0.257 55.147 54.840 0.083 0.000 0.914 119 L CB 0.341 42.439 42.059 0.065 0.000 1.193 119 L HN 0.446 nan 8.230 nan 0.000 0.502 120 G N -1.171 107.688 108.800 0.097 0.000 3.190 120 G HA2 0.052 4.012 3.960 0.000 0.000 0.191 120 G HA3 0.052 4.012 3.960 0.000 0.000 0.191 120 G C 0.737 175.701 174.900 0.105 0.000 1.523 120 G CA 0.500 45.659 45.100 0.099 0.000 0.842 120 G HN -0.142 nan 8.290 nan 0.000 0.782 121 T N 0.803 115.413 114.554 0.094 0.000 2.759 121 T HA -0.039 4.311 4.350 0.000 0.000 0.269 121 T C 1.308 176.061 174.700 0.089 0.000 1.042 121 T CA 1.377 63.535 62.100 0.096 0.000 1.140 121 T CB -0.142 68.786 68.868 0.099 0.000 0.864 121 T HN 0.118 nan 8.240 nan 0.000 0.455 122 V N 1.430 121.402 119.914 0.097 0.000 2.622 122 V HA 0.683 4.803 4.120 0.000 0.000 0.296 122 V C 0.607 176.811 176.094 0.183 0.000 1.174 122 V CA -0.207 62.164 62.300 0.118 0.000 1.391 122 V CB -0.071 31.794 31.823 0.070 0.000 1.553 122 V HN 0.518 nan 8.190 nan 0.000 0.581 123 G N -0.016 108.864 108.800 0.134 0.000 2.494 123 G HA2 0.330 4.290 3.960 0.000 0.000 0.308 123 G HA3 0.330 4.290 3.960 0.000 0.000 0.308 123 G C 0.280 175.261 174.900 0.135 0.000 1.263 123 G CA -0.052 45.130 45.100 0.137 0.000 0.840 123 G HN -0.082 nan 8.290 nan 0.000 0.479 124 M N 0.290 119.981 119.600 0.153 0.000 2.082 124 M HA -0.027 4.453 4.480 0.000 0.000 0.258 124 M C -0.632 175.753 176.300 0.142 0.000 1.069 124 M CA 2.219 57.611 55.300 0.152 0.000 1.102 124 M CB -1.474 31.236 32.600 0.183 0.000 1.336 124 M HN 0.235 nan 8.290 nan 0.000 0.404 125 P HA -0.046 nan 4.420 nan 0.000 0.217 125 P C 1.420 178.807 177.300 0.144 0.000 1.150 125 P CA 1.997 65.189 63.100 0.154 0.000 0.832 125 P CB -0.540 31.245 31.700 0.143 0.000 0.787 126 G N -0.433 108.442 108.800 0.124 0.000 2.408 126 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 126 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 126 G C 1.470 176.435 174.900 0.107 0.000 1.150 126 G CA 0.429 45.596 45.100 0.111 0.000 0.776 126 G HN 0.211 nan 8.290 nan 0.000 0.542 127 L N 0.478 121.760 121.223 0.099 0.000 2.046 127 L HA -0.087 4.253 4.340 0.000 0.000 0.208 127 L C 3.195 180.202 176.870 0.229 0.000 1.077 127 L CA 1.536 56.435 54.840 0.097 0.000 0.747 127 L CB -0.946 41.223 42.059 0.182 0.000 0.896 127 L HN 0.143 nan 8.230 nan 0.000 0.432 128 T N 0.134 114.854 114.554 0.277 0.000 2.635 128 T HA -0.285 4.065 4.350 0.000 0.000 0.267 128 T C 2.008 176.990 174.700 0.469 0.000 1.040 128 T CA 1.660 64.019 62.100 0.432 0.000 1.156 128 T CB -0.366 68.718 68.868 0.360 0.000 0.863 128 T HN 0.479 nan 8.240 nan 0.000 0.430 129 A N 0.427 123.417 122.820 0.283 0.000 1.877 129 A HA -0.117 4.203 4.320 0.000 0.000 0.216 129 A C 2.115 179.741 177.584 0.070 0.000 1.186 129 A CA 1.827 53.920 52.037 0.093 0.000 0.620 129 A CB -1.140 17.821 19.000 -0.064 0.000 0.822 129 A HN 0.589 nan 8.150 nan 0.000 0.443 130 Y N -0.633 119.600 120.300 -0.113 0.000 2.097 130 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 130 Y C 1.957 177.610 175.900 -0.412 0.000 1.152 130 Y CA 2.182 60.116 58.100 -0.276 0.000 1.136 130 Y CB -0.480 37.728 38.460 -0.421 0.000 0.975 130 Y HN 0.269 nan 8.280 nan 0.000 0.498 131 F N -0.369 119.533 119.950 -0.080 0.000 2.293 131 F HA 0.080 4.607 4.527 0.000 0.000 0.297 131 F C 2.572 178.003 175.800 -0.616 0.000 1.089 131 F CA 1.179 58.827 58.000 -0.588 0.000 1.377 131 F CB -1.080 37.030 39.000 -1.484 0.000 1.051 131 F HN 0.105 nan 8.300 nan 0.000 0.511 132 G N -0.294 108.306 108.800 -0.333 0.000 2.408 132 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 132 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 132 G C 1.619 176.498 174.900 -0.035 0.000 1.150 132 G CA 0.756 45.522 45.100 -0.555 0.000 0.776 132 G HN 0.290 nan 8.290 nan 0.000 0.542 133 L N 0.106 121.401 121.223 0.121 0.000 2.084 133 L HA 0.314 4.654 4.340 0.000 0.000 0.202 133 L C 2.579 179.402 176.870 -0.078 0.000 1.074 133 L CA 1.241 56.120 54.840 0.064 0.000 0.757 133 L CB -0.344 41.684 42.059 -0.053 0.000 0.918 133 L HN 0.164 nan 8.230 nan 0.000 0.444 134 L N -1.185 119.921 121.223 -0.195 0.000 2.270 134 L HA 0.005 4.345 4.340 0.000 0.000 0.210 134 L C 2.180 178.981 176.870 -0.115 0.000 1.104 134 L CA 0.749 55.459 54.840 -0.217 0.000 0.804 134 L CB -0.363 41.439 42.059 -0.429 0.000 0.937 134 L HN 0.322 nan 8.230 nan 0.000 0.450 135 E N -0.266 119.881 120.200 -0.088 0.000 2.256 135 E HA 0.037 4.387 4.350 0.000 0.000 0.198 135 E C 2.184 178.799 176.600 0.024 0.000 0.908 135 E CA 0.284 56.698 56.400 0.022 0.000 0.915 135 E CB 0.454 30.239 29.700 0.143 0.000 0.890 135 E HN 0.242 nan 8.360 nan 0.000 0.484 136 I N 1.304 121.840 120.570 -0.056 0.000 2.235 136 I HA -0.163 4.007 4.170 0.000 0.000 0.241 136 I C 2.549 178.658 176.117 -0.013 0.000 1.085 136 I CA 0.799 62.074 61.300 -0.042 0.000 1.378 136 I CB -1.304 36.594 38.000 -0.169 0.000 1.076 136 I HN 0.167 nan 8.210 nan 0.000 0.415 137 C N 0.811 120.099 119.300 -0.022 0.000 2.446 137 C HA 0.093 4.553 4.460 0.000 0.000 0.277 137 C C 1.870 176.875 174.990 0.025 0.000 1.275 137 C CA 0.961 59.997 59.018 0.029 0.000 1.727 137 C CB -1.321 26.460 27.740 0.069 0.000 2.010 137 C HN 0.811 nan 8.230 nan 0.000 0.486 138 G N 0.651 109.451 108.800 0.000 0.000 2.246 138 G HA2 -0.163 3.797 3.960 0.000 0.000 0.273 138 G HA3 -0.163 3.797 3.960 0.000 0.000 0.273 138 G C 0.095 174.990 174.900 -0.007 0.000 1.055 138 G CA 0.390 45.488 45.100 -0.003 0.000 0.851 138 G HN 1.197 nan 8.290 nan 0.000 0.500 139 V N -3.995 115.906 119.914 -0.021 0.000 2.872 139 V HA 0.739 4.859 4.120 0.000 0.000 0.307 139 V C 1.000 177.072 176.094 -0.037 0.000 1.072 139 V CA 1.490 63.775 62.300 -0.025 0.000 1.148 139 V CB 1.001 32.797 31.823 -0.044 0.000 0.954 139 V HN 1.233 nan 8.190 nan 0.000 0.490 140 K N 2.059 122.442 120.400 -0.028 0.000 2.424 140 K HA 0.649 4.969 4.320 0.000 0.000 0.198 140 K C 1.066 177.647 176.600 -0.032 0.000 1.190 140 K CA 0.738 57.010 56.287 -0.025 0.000 0.935 140 K CB 0.309 32.801 32.500 -0.012 0.000 1.087 140 K HN 2.677 nan 8.250 nan 0.000 0.524 141 G N -1.921 106.857 108.800 -0.036 0.000 2.957 141 G HA2 0.485 4.445 3.960 0.000 0.000 0.636 141 G HA3 0.485 4.445 3.960 0.000 0.000 0.636 141 G C 0.888 175.769 174.900 -0.031 0.000 1.401 141 G CA 0.395 45.472 45.100 -0.040 0.000 0.941 141 G HN 1.628 nan 8.290 nan 0.000 0.610 142 G N 0.539 109.317 108.800 -0.036 0.000 2.184 142 G HA2 -0.166 3.794 3.960 0.000 0.000 0.264 142 G HA3 -0.166 3.794 3.960 0.000 0.000 0.264 142 G C 0.338 175.223 174.900 -0.025 0.000 0.975 142 G CA 1.285 46.367 45.100 -0.030 0.000 0.642 142 G HN 1.169 nan 8.290 nan 0.000 0.536 143 E N 0.553 120.741 120.200 -0.020 0.000 2.374 143 E HA 0.551 4.902 4.350 0.000 0.000 0.260 143 E C 0.299 176.894 176.600 -0.009 0.000 1.101 143 E CA 0.311 56.708 56.400 -0.005 0.000 0.907 143 E CB 0.633 30.341 29.700 0.013 0.000 1.014 143 E HN 0.135 nan 8.360 nan 0.000 0.427 144 T N 1.207 115.763 114.554 0.002 0.000 2.767 144 T HA 0.418 4.768 4.350 0.000 0.000 0.284 144 T C -0.703 174.070 174.700 0.121 0.000 0.973 144 T CA -0.676 61.432 62.100 0.013 0.000 0.996 144 T CB 0.689 69.509 68.868 -0.081 0.000 0.927 144 T HN 0.093 nan 8.240 nan 0.000 0.456 145 V N 4.607 124.600 119.914 0.132 0.000 2.448 145 V HA 0.526 4.646 4.120 0.000 0.000 0.295 145 V C -0.150 176.081 176.094 0.228 0.000 1.025 145 V CA -1.010 61.393 62.300 0.171 0.000 0.859 145 V CB 1.548 33.404 31.823 0.054 0.000 0.988 145 V HN 0.887 nan 8.190 nan 0.000 0.431 146 M N 7.015 126.774 119.600 0.266 0.000 2.129 146 M HA 0.709 5.190 4.480 0.000 0.000 0.348 146 M C -1.256 175.215 176.300 0.284 0.000 1.116 146 M CA -0.133 55.262 55.300 0.158 0.000 1.022 146 M CB 1.374 33.799 32.600 -0.292 0.000 1.599 146 M HN 0.464 nan 8.290 nan 0.000 0.449 147 V N 7.153 127.187 119.914 0.199 0.000 2.531 147 V HA 0.732 4.852 4.120 0.000 0.000 0.301 147 V C -1.223 174.955 176.094 0.140 0.000 1.034 147 V CA -0.492 61.926 62.300 0.196 0.000 0.865 147 V CB 1.791 33.643 31.823 0.049 0.000 0.995 147 V HN 1.104 nan 8.190 nan 0.000 0.424 148 N N 5.236 124.008 118.700 0.120 0.000 2.518 148 N HA 0.706 5.446 4.740 0.000 0.000 0.284 148 N C 0.381 175.842 175.510 -0.081 0.000 1.230 148 N CA -0.136 52.857 53.050 -0.094 0.000 0.941 148 N CB 1.181 39.423 38.487 -0.408 0.000 1.219 148 N HN 1.672 nan 8.380 nan 0.000 0.560 149 A N -2.029 120.702 122.820 -0.148 0.000 2.665 149 A HA -0.140 4.180 4.320 0.000 0.000 0.301 149 A C 1.452 179.038 177.584 0.004 0.000 1.509 149 A CA 1.167 53.170 52.037 -0.057 0.000 0.789 149 A CB -2.174 16.795 19.000 -0.052 0.000 1.024 149 A HN 1.295 nan 8.150 nan 0.000 0.460 150 A N -0.990 121.843 122.820 0.022 0.000 2.067 150 A HA 0.314 4.634 4.320 0.000 0.000 0.219 150 A C 2.119 179.768 177.584 0.109 0.000 1.158 150 A CA 1.809 53.903 52.037 0.095 0.000 0.661 150 A CB -0.427 18.662 19.000 0.149 0.000 0.801 150 A HN 2.126 nan 8.150 nan 0.000 0.452 151 A N -0.596 122.255 122.820 0.051 0.000 2.275 151 A HA 0.507 4.828 4.320 0.000 0.000 0.212 151 A C 1.296 178.880 177.584 -0.001 0.000 1.201 151 A CA 0.591 52.646 52.037 0.031 0.000 0.843 151 A CB -0.625 18.373 19.000 -0.002 0.000 0.873 151 A HN 0.600 nan 8.150 nan 0.000 0.492 152 G N -2.095 106.712 108.800 0.011 0.000 2.535 152 G HA2 0.440 4.400 3.960 0.000 0.000 0.282 152 G HA3 0.440 4.400 3.960 0.000 0.000 0.282 152 G C 1.159 176.083 174.900 0.039 0.000 1.350 152 G CA 0.128 45.233 45.100 0.009 0.000 1.039 152 G HN 0.441 nan 8.290 nan 0.000 0.509 153 A N -1.243 121.610 122.820 0.056 0.000 1.858 153 A HA 0.012 4.332 4.320 0.000 0.000 0.216 153 A C 2.547 180.178 177.584 0.079 0.000 1.190 153 A CA 2.112 54.195 52.037 0.077 0.000 0.617 153 A CB -0.868 18.189 19.000 0.096 0.000 0.827 153 A HN 0.508 nan 8.150 nan 0.000 0.443 154 V N -0.057 119.910 119.914 0.089 0.000 2.270 154 V HA -0.154 3.966 4.120 0.000 0.000 0.245 154 V C 2.856 178.928 176.094 -0.035 0.000 1.043 154 V CA 2.045 64.389 62.300 0.073 0.000 1.014 154 V CB -1.535 30.392 31.823 0.175 0.000 0.645 154 V HN 0.616 nan 8.190 nan 0.000 0.447 155 G N 0.234 109.029 108.800 -0.009 0.000 2.422 155 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 155 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 155 G C 1.844 176.751 174.900 0.012 0.000 1.146 155 G CA 1.395 46.465 45.100 -0.051 0.000 0.769 155 G HN 0.639 nan 8.290 nan 0.000 0.547 156 S N 0.293 116.040 115.700 0.078 0.000 2.383 156 S HA -0.063 4.407 4.470 0.000 0.000 0.227 156 S C 2.268 176.957 174.600 0.148 0.000 1.026 156 S CA 1.246 59.545 58.200 0.165 0.000 0.981 156 S CB -0.415 62.865 63.200 0.133 0.000 0.818 156 S HN 0.110 nan 8.310 nan 0.000 0.472 157 V N 1.924 121.871 119.914 0.055 0.000 2.358 157 V HA -0.114 4.006 4.120 0.000 0.000 0.246 157 V C 2.647 178.693 176.094 -0.080 0.000 1.047 157 V CA 1.414 63.727 62.300 0.021 0.000 1.035 157 V CB -0.915 30.930 31.823 0.037 0.000 0.658 157 V HN 0.421 nan 8.190 nan 0.000 0.452 158 V N 1.225 121.012 119.914 -0.211 0.000 2.282 158 V HA -0.259 3.861 4.120 0.000 0.000 0.249 158 V C 2.644 178.564 176.094 -0.290 0.000 1.057 158 V CA 2.454 64.525 62.300 -0.381 0.000 1.032 158 V CB -1.450 29.902 31.823 -0.784 0.000 0.645 158 V HN 0.618 nan 8.190 nan 0.000 0.447 159 G N -1.529 107.136 108.800 -0.225 0.000 2.408 159 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 159 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 159 G C 1.499 176.164 174.900 -0.391 0.000 1.150 159 G CA 0.662 45.438 45.100 -0.540 0.000 0.776 159 G HN 0.562 nan 8.290 nan 0.000 0.542 160 Q N -0.389 119.406 119.800 -0.009 0.000 2.187 160 Q HA 0.121 4.461 4.340 0.000 0.000 0.199 160 Q C 2.567 178.436 176.000 -0.217 0.000 0.957 160 Q CA 0.503 56.306 55.803 0.001 0.000 0.857 160 Q CB -0.051 28.729 28.738 0.070 0.000 0.929 160 Q HN 0.517 nan 8.270 nan 0.000 0.453 161 I N 0.733 121.139 120.570 -0.273 0.000 2.202 161 I HA -0.252 3.918 4.170 0.000 0.000 0.242 161 I C 2.491 178.389 176.117 -0.365 0.000 1.091 161 I CA 0.884 61.926 61.300 -0.430 0.000 1.368 161 I CB -0.484 37.292 38.000 -0.375 0.000 1.058 161 I HN 0.130 nan 8.210 nan 0.000 0.410 162 A N 0.953 123.597 122.820 -0.293 0.000 1.903 162 A HA -0.262 4.058 4.320 0.000 0.000 0.219 162 A C 2.307 179.751 177.584 -0.233 0.000 1.191 162 A CA 1.822 53.711 52.037 -0.246 0.000 0.638 162 A CB -0.472 18.383 19.000 -0.241 0.000 0.823 162 A HN 0.215 nan 8.150 nan 0.000 0.451 163 K N -0.256 119.994 120.400 -0.249 0.000 2.032 163 K HA -0.160 4.160 4.320 0.000 0.000 0.209 163 K C 1.870 178.362 176.600 -0.181 0.000 1.048 163 K CA 1.749 57.923 56.287 -0.188 0.000 0.927 163 K CB -0.982 31.439 32.500 -0.131 0.000 0.712 163 K HN 0.684 nan 8.250 nan 0.000 0.441 164 L N -0.633 120.440 121.223 -0.251 0.000 2.465 164 L HA 0.065 4.405 4.340 0.000 0.000 0.224 164 L C 1.363 178.095 176.870 -0.230 0.000 1.145 164 L CA 1.453 56.130 54.840 -0.271 0.000 0.834 164 L CB -0.291 41.497 42.059 -0.451 0.000 0.944 164 L HN -0.168 nan 8.230 nan 0.000 0.451 165 K N 1.048 121.315 120.400 -0.223 0.000 2.444 165 K HA 0.304 4.624 4.320 0.000 0.000 0.193 165 K C 1.174 177.709 176.600 -0.109 0.000 1.024 165 K CA 0.663 56.859 56.287 -0.153 0.000 1.077 165 K CB 0.022 32.426 32.500 -0.160 0.000 0.833 165 K HN 0.548 nan 8.250 nan 0.000 0.517 166 G N 1.860 110.593 108.800 -0.112 0.000 2.182 166 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 166 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 166 G C 0.220 175.074 174.900 -0.077 0.000 1.042 166 G CA 0.015 45.066 45.100 -0.082 0.000 0.775 166 G HN 0.273 nan 8.290 nan 0.000 0.501 167 C N -0.260 118.982 119.300 -0.097 0.000 2.382 167 C HA 0.716 5.176 4.460 0.000 0.000 0.363 167 C C 0.956 175.893 174.990 -0.089 0.000 1.213 167 C CA -0.764 58.203 59.018 -0.085 0.000 2.363 167 C CB 1.517 29.201 27.740 -0.093 0.000 2.397 167 C HN 0.665 nan 8.230 nan 0.000 0.573 168 K N 1.039 121.398 120.400 -0.067 0.000 2.234 168 K HA 0.565 4.885 4.320 0.000 0.000 0.282 168 K C -1.331 175.227 176.600 -0.070 0.000 1.039 168 K CA -0.191 56.059 56.287 -0.062 0.000 0.928 168 K CB 0.645 33.120 32.500 -0.041 0.000 1.039 168 K HN 0.535 nan 8.250 nan 0.000 0.470 169 V N 5.057 124.904 119.914 -0.112 0.000 2.448 169 V HA 0.286 4.406 4.120 0.000 0.000 0.295 169 V C -0.728 175.344 176.094 -0.037 0.000 1.025 169 V CA -0.886 61.311 62.300 -0.172 0.000 0.859 169 V CB 1.769 33.266 31.823 -0.543 0.000 0.988 169 V HN 0.560 nan 8.190 nan 0.000 0.431 170 V N 4.153 124.118 119.914 0.085 0.000 2.384 170 V HA 0.784 4.904 4.120 0.000 0.000 0.287 170 V C 0.616 176.796 176.094 0.143 0.000 1.020 170 V CA -0.289 62.132 62.300 0.203 0.000 0.850 170 V CB 1.614 33.685 31.823 0.413 0.000 0.987 170 V HN 0.939 nan 8.190 nan 0.000 0.436 171 G N 3.040 111.911 108.800 0.119 0.000 2.461 171 G HA2 0.722 4.682 3.960 0.000 0.000 0.323 171 G HA3 0.722 4.682 3.960 0.000 0.000 0.323 171 G C -0.683 174.052 174.900 -0.275 0.000 1.229 171 G CA -0.480 44.643 45.100 0.038 0.000 0.941 171 G HN 1.044 nan 8.290 nan 0.000 0.477 172 A N 1.043 123.681 122.820 -0.303 0.000 2.304 172 A HA 0.841 5.161 4.320 0.000 0.000 0.323 172 A C 0.037 177.536 177.584 -0.142 0.000 1.195 172 A CA -0.466 51.249 52.037 -0.536 0.000 0.826 172 A CB 1.262 20.172 19.000 -0.149 0.000 1.184 172 A HN 2.007 nan 8.150 nan 0.000 0.496 173 V N -0.402 119.485 119.914 -0.045 0.000 3.160 173 V HA 0.920 5.040 4.120 0.000 0.000 0.310 173 V C 0.428 176.530 176.094 0.014 0.000 1.181 173 V CA -0.049 62.292 62.300 0.068 0.000 1.047 173 V CB 1.629 33.448 31.823 -0.007 0.000 1.068 173 V HN 1.177 nan 8.190 nan 0.000 0.441 174 G N 0.564 109.319 108.800 -0.074 0.000 3.337 174 G HA2 0.527 4.488 3.960 0.000 0.000 0.246 174 G HA3 0.527 4.488 3.960 0.000 0.000 0.246 174 G C 0.311 175.069 174.900 -0.237 0.000 1.131 174 G CA 0.575 45.455 45.100 -0.367 0.000 0.773 174 G HN 1.596 nan 8.290 nan 0.000 0.544 175 S N -1.438 114.179 115.700 -0.138 0.000 2.547 175 S HA 0.315 4.785 4.470 0.000 0.000 0.270 175 S C -0.280 174.288 174.600 -0.053 0.000 1.150 175 S CA -0.616 57.527 58.200 -0.095 0.000 0.850 175 S CB 1.754 64.903 63.200 -0.086 0.000 1.118 175 S HN -0.126 nan 8.310 nan 0.000 0.461 176 D N 1.417 121.796 120.400 -0.036 0.000 2.178 176 D HA -0.075 4.565 4.640 0.000 0.000 0.202 176 D C 1.545 177.842 176.300 -0.005 0.000 0.974 176 D CA 1.402 55.396 54.000 -0.011 0.000 0.841 176 D CB -0.144 40.652 40.800 -0.006 0.000 0.953 176 D HN 0.844 nan 8.370 nan 0.000 0.478 177 E N 0.983 121.175 120.200 -0.013 0.000 2.085 177 E HA -0.208 4.142 4.350 0.000 0.000 0.194 177 E C 1.661 178.267 176.600 0.011 0.000 0.994 177 E CA 1.130 57.528 56.400 -0.004 0.000 0.801 177 E CB 0.178 29.866 29.700 -0.020 0.000 0.743 177 E HN 0.168 nan 8.360 nan 0.000 0.453 178 K N -0.281 120.114 120.400 -0.008 0.000 2.167 178 K HA -0.044 4.276 4.320 0.000 0.000 0.203 178 K C 2.097 178.715 176.600 0.031 0.000 1.052 178 K CA 0.824 57.117 56.287 0.010 0.000 0.956 178 K CB 0.204 32.688 32.500 -0.026 0.000 0.735 178 K HN 0.020 nan 8.250 nan 0.000 0.451 179 V N 1.646 121.567 119.914 0.012 0.000 2.261 179 V HA -0.288 3.832 4.120 0.000 0.000 0.246 179 V C 2.383 178.482 176.094 0.008 0.000 1.047 179 V CA 2.143 64.452 62.300 0.015 0.000 1.015 179 V CB -0.734 31.107 31.823 0.030 0.000 0.642 179 V HN 0.351 nan 8.190 nan 0.000 0.446 180 A N -0.731 122.100 122.820 0.018 0.000 1.892 180 A HA -0.327 3.993 4.320 0.000 0.000 0.218 180 A C 2.186 179.767 177.584 -0.005 0.000 1.188 180 A CA 2.504 54.547 52.037 0.010 0.000 0.631 180 A CB -0.922 18.092 19.000 0.023 0.000 0.822 180 A HN 0.678 nan 8.150 nan 0.000 0.447 181 Y N 0.470 120.712 120.300 -0.096 0.000 2.114 181 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 181 Y C 2.000 177.775 175.900 -0.209 0.000 1.143 181 Y CA 1.989 60.011 58.100 -0.131 0.000 1.135 181 Y CB -0.355 38.032 38.460 -0.122 0.000 0.980 181 Y HN 0.209 nan 8.280 nan 0.000 0.499 182 L N -0.034 121.014 121.223 -0.292 0.000 2.131 182 L HA -0.243 4.097 4.340 0.000 0.000 0.210 182 L C 2.490 179.085 176.870 -0.459 0.000 1.092 182 L CA 1.474 55.959 54.840 -0.592 0.000 0.759 182 L CB -0.649 41.152 42.059 -0.430 0.000 0.903 182 L HN 0.345 nan 8.230 nan 0.000 0.435 183 Q N 0.371 120.044 119.800 -0.212 0.000 2.084 183 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 183 Q C 2.693 178.599 176.000 -0.157 0.000 0.978 183 Q CA 2.214 57.950 55.803 -0.111 0.000 0.844 183 Q CB -0.257 28.454 28.738 -0.044 0.000 0.898 183 Q HN 0.557 nan 8.270 nan 0.000 0.426 184 K N 1.224 121.494 120.400 -0.216 0.000 2.063 184 K HA -0.123 4.197 4.320 0.000 0.000 0.208 184 K C 1.763 178.194 176.600 -0.282 0.000 1.048 184 K CA 1.442 57.597 56.287 -0.220 0.000 0.928 184 K CB -1.186 31.180 32.500 -0.223 0.000 0.713 184 K HN 0.211 nan 8.250 nan 0.000 0.442 185 L N -1.228 119.718 121.223 -0.462 0.000 2.187 185 L HA -0.005 4.335 4.340 0.000 0.000 0.213 185 L C 1.883 178.646 176.870 -0.180 0.000 1.100 185 L CA 1.165 55.749 54.840 -0.426 0.000 0.765 185 L CB -0.236 41.391 42.059 -0.720 0.000 0.904 185 L HN 0.732 nan 8.230 nan 0.000 0.437 186 G N -1.632 107.104 108.800 -0.106 0.000 2.138 186 G HA2 -0.226 3.734 3.960 0.000 0.000 0.193 186 G HA3 -0.226 3.734 3.960 0.000 0.000 0.193 186 G C 0.026 175.043 174.900 0.195 0.000 0.998 186 G CA -0.710 44.407 45.100 0.029 0.000 0.668 186 G HN 0.016 nan 8.290 nan 0.000 0.516 187 F N 1.632 121.535 119.950 -0.078 0.000 2.518 187 F HA 0.331 4.858 4.527 -0.000 0.000 0.359 187 F C 1.570 177.359 175.800 -0.019 0.000 1.118 187 F CA -0.345 57.627 58.000 -0.047 0.000 1.287 187 F CB 0.670 39.644 39.000 -0.043 0.000 1.132 187 F HN 0.065 nan 8.300 nan 0.000 0.587 188 D N 1.147 121.624 120.400 0.128 0.000 2.097 188 D HA -0.050 4.590 4.640 0.000 0.000 0.195 188 D C 0.013 176.378 176.300 0.108 0.000 0.989 188 D CA 1.512 55.561 54.000 0.081 0.000 0.827 188 D CB 0.031 40.852 40.800 0.033 0.000 0.966 188 D HN 0.109 nan 8.370 nan 0.000 0.456 189 V N 0.367 120.368 119.914 0.146 0.000 2.709 189 V HA 0.504 4.624 4.120 0.000 0.000 0.308 189 V C -0.701 175.532 176.094 0.232 0.000 1.062 189 V CA -0.860 61.551 62.300 0.186 0.000 0.901 189 V CB 2.699 34.647 31.823 0.209 0.000 1.003 189 V HN -0.184 nan 8.190 nan 0.000 0.425 190 V N 5.135 125.183 119.914 0.224 0.000 2.733 190 V HA 0.693 4.813 4.120 0.000 0.000 0.306 190 V C -0.847 175.375 176.094 0.214 0.000 1.084 190 V CA -0.634 61.765 62.300 0.165 0.000 0.905 190 V CB 1.619 33.510 31.823 0.113 0.000 1.010 190 V HN 0.843 nan 8.190 nan 0.000 0.424 191 F N 0.986 121.016 119.950 0.135 0.000 2.629 191 F HA 0.689 5.216 4.527 -0.000 0.000 0.316 191 F C -0.480 175.394 175.800 0.123 0.000 1.081 191 F CA -1.157 56.911 58.000 0.112 0.000 0.954 191 F CB 1.713 40.781 39.000 0.113 0.000 1.337 191 F HN 0.361 nan 8.300 nan 0.000 0.474 192 N N 1.630 120.509 118.700 0.298 0.000 2.437 192 N HA 0.059 4.799 4.740 0.000 0.000 0.243 192 N C 0.321 176.007 175.510 0.294 0.000 1.041 192 N CA -0.476 52.660 53.050 0.144 0.000 0.940 192 N CB 0.458 38.972 38.487 0.045 0.000 1.133 192 N HN 0.853 nan 8.380 nan 0.000 0.506 193 Y N 3.080 123.572 120.300 0.321 0.000 2.497 193 Y HA 0.137 4.687 4.550 0.000 0.000 0.292 193 Y C 1.174 177.222 175.900 0.246 0.000 1.137 193 Y CA 0.910 59.267 58.100 0.428 0.000 1.285 193 Y CB 0.029 38.812 38.460 0.538 0.000 0.991 193 Y HN 0.342 nan 8.280 nan 0.000 0.556 194 K N 0.156 120.374 120.400 -0.303 0.000 2.361 194 K HA 0.043 4.363 4.320 0.000 0.000 0.196 194 K C 1.452 178.029 176.600 -0.037 0.000 1.039 194 K CA 1.268 57.442 56.287 -0.188 0.000 1.001 194 K CB 0.102 32.402 32.500 -0.335 0.000 0.795 194 K HN 0.572 nan 8.250 nan 0.000 0.495 195 T N -2.248 112.304 114.554 -0.003 0.000 2.975 195 T HA 0.104 4.454 4.350 0.000 0.000 0.257 195 T C 0.772 175.496 174.700 0.039 0.000 1.003 195 T CA -0.392 61.717 62.100 0.015 0.000 0.932 195 T CB -0.328 68.542 68.868 0.004 0.000 1.087 195 T HN -0.049 nan 8.240 nan 0.000 0.512 196 V N 0.528 120.486 119.914 0.073 0.000 2.843 196 V HA 0.378 4.498 4.120 0.000 0.000 0.305 196 V C 1.512 177.615 176.094 0.014 0.000 1.065 196 V CA -0.302 62.019 62.300 0.036 0.000 1.116 196 V CB 1.123 32.948 31.823 0.003 0.000 0.968 196 V HN 0.394 nan 8.190 nan 0.000 0.487 197 E N 2.227 122.421 120.200 -0.011 0.000 2.028 197 E HA -0.074 4.276 4.350 0.000 0.000 0.191 197 E C 1.009 177.595 176.600 -0.023 0.000 0.988 197 E CA 1.342 57.733 56.400 -0.014 0.000 0.799 197 E CB 0.150 29.837 29.700 -0.022 0.000 0.755 197 E HN 0.872 nan 8.360 nan 0.000 0.447 198 S N -0.494 115.175 115.700 -0.051 0.000 2.707 198 S HA 0.180 4.650 4.470 0.000 0.000 0.303 198 S C 0.292 174.820 174.600 -0.120 0.000 1.132 198 S CA -0.733 57.426 58.200 -0.069 0.000 1.046 198 S CB 1.234 64.393 63.200 -0.068 0.000 1.004 198 S HN 0.280 nan 8.310 nan 0.000 0.483 199 L N 5.048 126.202 121.223 -0.115 0.000 2.012 199 L HA 0.010 4.350 4.340 0.000 0.000 0.210 199 L C 2.282 179.012 176.870 -0.233 0.000 1.073 199 L CA 2.245 56.969 54.840 -0.192 0.000 0.748 199 L CB -0.657 41.284 42.059 -0.197 0.000 0.891 199 L HN 0.920 nan 8.230 nan 0.000 0.431 200 E N -0.722 119.376 120.200 -0.171 0.000 2.051 200 E HA -0.251 4.099 4.350 0.000 0.000 0.192 200 E C 2.027 178.553 176.600 -0.124 0.000 0.991 200 E CA 1.479 57.793 56.400 -0.144 0.000 0.799 200 E CB -0.044 29.593 29.700 -0.105 0.000 0.748 200 E HN 0.637 nan 8.360 nan 0.000 0.449 201 E N -0.534 119.596 120.200 -0.117 0.000 2.106 201 E HA -0.122 4.228 4.350 0.000 0.000 0.192 201 E C 2.034 178.553 176.600 -0.136 0.000 0.984 201 E CA 1.431 57.770 56.400 -0.102 0.000 0.806 201 E CB 0.079 29.729 29.700 -0.083 0.000 0.750 201 E HN 0.219 nan 8.360 nan 0.000 0.458 202 T N 1.341 115.764 114.554 -0.219 0.000 2.708 202 T HA -0.134 4.216 4.350 0.000 0.000 0.266 202 T C 1.927 176.458 174.700 -0.280 0.000 1.037 202 T CA 0.852 62.751 62.100 -0.336 0.000 1.146 202 T CB -0.209 68.279 68.868 -0.633 0.000 0.865 202 T HN 0.081 nan 8.240 nan 0.000 0.435 203 L N 0.509 121.588 121.223 -0.240 0.000 2.083 203 L HA -0.107 4.233 4.340 0.000 0.000 0.209 203 L C 2.622 179.552 176.870 0.099 0.000 1.083 203 L CA 1.174 56.005 54.840 -0.016 0.000 0.752 203 L CB -0.371 41.654 42.059 -0.056 0.000 0.899 203 L HN 0.140 nan 8.230 nan 0.000 0.433 204 K N 0.238 120.640 120.400 0.005 0.000 2.057 204 K HA -0.169 4.151 4.320 0.000 0.000 0.206 204 K C 2.351 178.935 176.600 -0.026 0.000 1.050 204 K CA 1.422 57.707 56.287 -0.004 0.000 0.935 204 K CB -0.177 32.305 32.500 -0.030 0.000 0.715 204 K HN -0.161 nan 8.250 nan 0.000 0.439 205 K N -0.551 119.826 120.400 -0.039 0.000 2.148 205 K HA 0.088 4.408 4.320 0.000 0.000 0.204 205 K C 2.049 178.639 176.600 -0.017 0.000 1.050 205 K CA 1.051 57.317 56.287 -0.035 0.000 0.942 205 K CB -0.513 31.960 32.500 -0.045 0.000 0.724 205 K HN 0.445 nan 8.250 nan 0.000 0.446 206 A N -0.881 121.947 122.820 0.014 0.000 1.929 206 A HA 0.119 4.439 4.320 0.000 0.000 0.216 206 A C 1.440 179.021 177.584 -0.004 0.000 1.176 206 A CA 1.476 53.553 52.037 0.067 0.000 0.628 206 A CB -0.082 19.037 19.000 0.198 0.000 0.816 206 A HN 0.350 nan 8.150 nan 0.000 0.444 207 S N -1.148 114.496 115.700 -0.094 0.000 2.461 207 S HA 0.480 4.950 4.470 0.000 0.000 0.216 207 S C -2.507 171.956 174.600 -0.228 0.000 1.201 207 S CA -1.077 56.958 58.200 -0.276 0.000 1.171 207 S CB 1.153 63.922 63.200 -0.718 0.000 1.169 207 S HN 0.028 nan 8.310 nan 0.000 0.456 208 P HA -0.038 nan 4.420 nan 0.000 0.218 208 P C 0.963 178.200 177.300 -0.105 0.000 1.149 208 P CA 0.743 63.786 63.100 -0.095 0.000 0.817 208 P CB 0.158 31.817 31.700 -0.068 0.000 0.785 209 D N -0.917 119.406 120.400 -0.129 0.000 2.351 209 D HA 0.024 4.664 4.640 0.000 0.000 0.216 209 D C 1.174 177.388 176.300 -0.142 0.000 0.968 209 D CA 1.295 55.224 54.000 -0.118 0.000 0.899 209 D CB -0.426 40.305 40.800 -0.115 0.000 0.907 209 D HN 0.108 nan 8.370 nan 0.000 0.514 210 G N -1.167 107.496 108.800 -0.228 0.000 2.698 210 G HA2 -0.216 3.744 3.960 0.000 0.000 0.225 210 G HA3 -0.216 3.744 3.960 0.000 0.000 0.225 210 G C -1.069 173.588 174.900 -0.405 0.000 1.345 210 G CA -0.428 44.546 45.100 -0.211 0.000 0.871 210 G HN 0.145 nan 8.290 nan 0.000 0.540 211 Y N 0.638 120.933 120.300 -0.008 0.000 2.350 211 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 211 Y C 1.247 177.168 175.900 0.034 0.000 0.961 211 Y CA -0.568 57.540 58.100 0.012 0.000 1.100 211 Y CB 1.984 40.447 38.460 0.005 0.000 1.179 211 Y HN 0.518 nan 8.280 nan 0.000 0.454 212 D N 1.402 121.894 120.400 0.154 0.000 2.149 212 D HA -0.025 4.615 4.640 0.000 0.000 0.201 212 D C -0.159 176.238 176.300 0.163 0.000 0.972 212 D CA 1.308 55.386 54.000 0.130 0.000 0.835 212 D CB 0.326 41.177 40.800 0.085 0.000 0.966 212 D HN 0.319 nan 8.370 nan 0.000 0.476 213 C N 0.129 119.552 119.300 0.205 0.000 2.783 213 C HA 0.396 4.856 4.460 0.000 0.000 0.312 213 C C -1.007 174.162 174.990 0.299 0.000 1.182 213 C CA -1.034 58.111 59.018 0.212 0.000 1.432 213 C CB 1.517 29.352 27.740 0.159 0.000 1.933 213 C HN 0.230 nan 8.230 nan 0.000 0.473 214 Y N 2.260 122.628 120.300 0.113 0.000 2.326 214 Y HA 0.613 5.163 4.550 -0.000 0.000 0.329 214 Y C -1.286 174.692 175.900 0.130 0.000 0.973 214 Y CA -1.770 56.389 58.100 0.099 0.000 1.162 214 Y CB 0.821 39.312 38.460 0.052 0.000 1.147 214 Y HN 0.666 nan 8.280 nan 0.000 0.456 215 F N 6.646 126.613 119.950 0.029 0.000 2.371 215 F HA 0.363 4.890 4.527 0.000 0.000 0.363 215 F C -0.581 175.031 175.800 -0.313 0.000 1.122 215 F CA -0.568 57.373 58.000 -0.098 0.000 1.129 215 F CB 0.373 39.373 39.000 0.001 0.000 1.173 215 F HN 0.500 nan 8.300 nan 0.000 0.489 216 D N 4.610 124.636 120.400 -0.623 0.000 2.349 216 D HA 0.242 4.882 4.640 0.000 0.000 0.232 216 D C 0.043 176.166 176.300 -0.296 0.000 1.071 216 D CA -0.167 53.446 54.000 -0.645 0.000 0.832 216 D CB 0.706 40.960 40.800 -0.910 0.000 1.086 216 D HN 0.490 nan 8.370 nan 0.000 0.504 217 N N 2.506 121.130 118.700 -0.126 0.000 2.254 217 N HA 0.046 4.786 4.740 0.000 0.000 0.190 217 N C 0.840 176.250 175.510 -0.167 0.000 1.107 217 N CA 0.200 53.208 53.050 -0.069 0.000 0.869 217 N CB 1.427 39.934 38.487 0.033 0.000 0.983 217 N HN 0.256 nan 8.380 nan 0.000 0.487 218 V N -0.725 119.063 119.914 -0.210 0.000 2.996 218 V HA 0.328 4.448 4.120 0.000 0.000 0.235 218 V C 1.220 177.204 176.094 -0.183 0.000 1.205 218 V CA 0.742 62.884 62.300 -0.263 0.000 1.225 218 V CB 0.015 31.587 31.823 -0.419 0.000 0.995 218 V HN 0.342 nan 8.190 nan 0.000 0.484 219 G N 0.013 108.767 108.800 -0.078 0.000 2.645 219 G HA2 0.249 4.209 3.960 0.000 0.000 0.239 219 G HA3 0.249 4.209 3.960 0.000 0.000 0.239 219 G C 0.709 175.636 174.900 0.046 0.000 1.331 219 G CA -0.232 44.866 45.100 -0.004 0.000 0.890 219 G HN 1.818 nan 8.290 nan 0.000 0.572 220 G N -1.610 107.215 108.800 0.041 0.000 2.574 220 G HA2 -0.124 3.837 3.960 0.000 0.000 0.282 220 G HA3 -0.124 3.837 3.960 0.000 0.000 0.282 220 G C 0.995 175.945 174.900 0.084 0.000 1.257 220 G CA 1.229 46.359 45.100 0.051 0.000 0.956 220 G HN 1.550 nan 8.290 nan 0.000 0.560 221 E N -0.680 119.567 120.200 0.078 0.000 2.118 221 E HA -0.111 4.239 4.350 0.000 0.000 0.195 221 E C 2.226 178.873 176.600 0.078 0.000 0.992 221 E CA 1.749 58.188 56.400 0.065 0.000 0.804 221 E CB -0.208 29.525 29.700 0.055 0.000 0.741 221 E HN 0.474 nan 8.360 nan 0.000 0.458 222 F N 1.981 121.918 119.950 -0.021 0.000 2.095 222 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 222 F C 2.506 178.299 175.800 -0.012 0.000 1.104 222 F CA 1.641 59.621 58.000 -0.034 0.000 1.232 222 F CB -0.244 38.700 39.000 -0.094 0.000 0.987 222 F HN -0.121 nan 8.300 nan 0.000 0.475 223 S N 0.372 116.279 115.700 0.344 0.000 2.383 223 S HA -0.170 4.300 4.470 0.000 0.000 0.227 223 S C 1.686 176.349 174.600 0.105 0.000 1.026 223 S CA 1.057 59.442 58.200 0.308 0.000 0.981 223 S CB -0.460 62.944 63.200 0.340 0.000 0.818 223 S HN 0.427 nan 8.310 nan 0.000 0.472 224 N N 1.584 120.321 118.700 0.061 0.000 2.061 224 N HA -0.101 4.639 4.740 0.000 0.000 0.193 224 N C 1.795 177.276 175.510 -0.048 0.000 1.030 224 N CA 1.816 54.873 53.050 0.011 0.000 0.856 224 N CB -1.091 37.403 38.487 0.011 0.000 1.023 224 N HN 0.361 nan 8.380 nan 0.000 0.424 225 T N 0.763 115.253 114.554 -0.106 0.000 2.746 225 T HA -0.033 4.317 4.350 0.000 0.000 0.267 225 T C 2.150 176.716 174.700 -0.223 0.000 1.039 225 T CA 0.857 62.852 62.100 -0.176 0.000 1.142 225 T CB -0.375 68.336 68.868 -0.262 0.000 0.866 225 T HN -0.009 nan 8.240 nan 0.000 0.444 226 V N 1.280 121.008 119.914 -0.309 0.000 2.427 226 V HA -0.096 4.025 4.120 0.000 0.000 0.248 226 V C 2.361 178.291 176.094 -0.274 0.000 1.051 226 V CA 1.180 63.218 62.300 -0.436 0.000 1.048 226 V CB -0.642 30.671 31.823 -0.850 0.000 0.666 226 V HN 0.469 nan 8.190 nan 0.000 0.456 227 I N 1.070 121.556 120.570 -0.140 0.000 2.248 227 I HA -0.216 3.954 4.170 0.000 0.000 0.248 227 I C 2.401 178.495 176.117 -0.039 0.000 1.107 227 I CA 1.762 63.038 61.300 -0.041 0.000 1.373 227 I CB -0.645 37.365 38.000 0.017 0.000 1.055 227 I HN 0.420 nan 8.210 nan 0.000 0.418 228 G N -0.646 108.120 108.800 -0.058 0.000 2.679 228 G HA2 -0.140 3.820 3.960 0.000 0.000 0.212 228 G HA3 -0.140 3.820 3.960 0.000 0.000 0.212 228 G C 1.320 176.205 174.900 -0.025 0.000 1.137 228 G CA 0.191 45.267 45.100 -0.041 0.000 0.787 228 G HN 0.453 nan 8.290 nan 0.000 0.534 229 Q N -0.567 119.225 119.800 -0.014 0.000 2.149 229 Q HA 0.271 4.611 4.340 0.000 0.000 0.221 229 Q C 0.186 176.279 176.000 0.155 0.000 0.807 229 Q CA -0.476 55.371 55.803 0.074 0.000 1.000 229 Q CB 0.642 29.461 28.738 0.136 0.000 1.157 229 Q HN 0.272 nan 8.270 nan 0.000 0.487 230 M N 1.552 121.200 119.600 0.079 0.000 2.239 230 M HA 0.134 4.614 4.480 0.000 0.000 0.348 230 M C 0.393 176.729 176.300 0.060 0.000 1.239 230 M CA 0.618 55.980 55.300 0.102 0.000 1.114 230 M CB 0.139 32.782 32.600 0.071 0.000 1.641 230 M HN -0.039 nan 8.290 nan 0.000 0.453 231 K N 1.538 121.978 120.400 0.067 0.000 2.187 231 K HA 0.109 4.429 4.320 0.000 0.000 0.247 231 K C 0.167 176.751 176.600 -0.026 0.000 1.019 231 K CA -0.344 55.952 56.287 0.015 0.000 0.893 231 K CB 0.516 33.034 32.500 0.030 0.000 1.025 231 K HN 0.453 nan 8.250 nan 0.000 0.500 232 K N 1.075 121.410 120.400 -0.108 0.000 2.448 232 K HA -0.067 4.253 4.320 0.000 0.000 0.278 232 K C -0.661 175.784 176.600 -0.259 0.000 1.009 232 K CA 0.184 56.275 56.287 -0.326 0.000 0.995 232 K CB 0.026 32.229 32.500 -0.495 0.000 0.917 232 K HN 0.484 nan 8.250 nan 0.000 0.481 233 F N -0.210 119.760 119.950 0.033 0.000 3.006 233 F HA -0.205 4.322 4.527 0.000 0.000 0.289 233 F C 0.873 176.701 175.800 0.047 0.000 0.772 233 F CA 0.777 58.798 58.000 0.036 0.000 1.162 233 F CB -2.375 36.642 39.000 0.029 0.000 1.382 233 F HN 0.703 nan 8.300 nan 0.000 0.406 234 G N 0.578 109.470 108.800 0.154 0.000 2.554 234 G HA2 0.450 4.410 3.960 0.000 0.000 0.238 234 G HA3 0.450 4.410 3.960 0.000 0.000 0.238 234 G C 0.078 175.067 174.900 0.147 0.000 1.259 234 G CA -0.632 44.555 45.100 0.145 0.000 0.843 234 G HN 0.336 nan 8.290 nan 0.000 0.582 235 R N 0.297 120.885 120.500 0.146 0.000 2.494 235 R HA 0.452 4.792 4.340 0.000 0.000 0.305 235 R C -0.420 175.963 176.300 0.138 0.000 0.959 235 R CA -0.537 55.640 56.100 0.128 0.000 0.864 235 R CB 2.039 32.402 30.300 0.104 0.000 1.159 235 R HN 0.391 nan 8.270 nan 0.000 0.446 236 I N 2.084 122.722 120.570 0.112 0.000 2.362 236 I HA 0.388 4.558 4.170 0.000 0.000 0.289 236 I C 0.001 176.117 176.117 -0.002 0.000 0.994 236 I CA -0.905 60.440 61.300 0.075 0.000 1.158 236 I CB 2.002 40.059 38.000 0.096 0.000 1.315 236 I HN 0.633 nan 8.210 nan 0.000 0.451 237 A N 7.938 130.706 122.820 -0.088 0.000 2.279 237 A HA 0.561 4.881 4.320 0.000 0.000 0.306 237 A C -0.084 177.388 177.584 -0.188 0.000 1.300 237 A CA -0.377 51.595 52.037 -0.107 0.000 0.925 237 A CB -0.209 18.635 19.000 -0.260 0.000 1.152 237 A HN 0.729 nan 8.150 nan 0.000 0.544 238 I N 3.499 124.039 120.570 -0.049 0.000 2.293 238 I HA 0.016 4.186 4.170 0.000 0.000 0.299 238 I C 1.171 177.144 176.117 -0.240 0.000 1.153 238 I CA -0.253 60.965 61.300 -0.138 0.000 1.302 238 I CB 0.528 38.486 38.000 -0.070 0.000 1.460 238 I HN 0.872 nan 8.210 nan 0.000 0.552 239 C N 4.676 123.755 119.300 -0.369 0.000 2.541 239 C HA 0.467 4.927 4.460 0.000 0.000 0.284 239 C C 1.176 175.992 174.990 -0.289 0.000 1.341 239 C CA 0.730 59.426 59.018 -0.536 0.000 1.732 239 C CB -0.494 27.014 27.740 -0.386 0.000 2.126 239 C HN 0.803 nan 8.230 nan 0.000 0.505 240 G N -1.465 107.246 108.800 -0.148 0.000 2.687 240 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 240 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 240 G C -1.270 173.588 174.900 -0.070 0.000 1.420 240 G CA 0.295 45.390 45.100 -0.008 0.000 0.796 240 G HN 0.985 nan 8.290 nan 0.000 0.485 241 A N -0.007 122.758 122.820 -0.092 0.000 3.365 241 A HA 0.467 4.787 4.320 0.000 0.000 0.258 241 A C 0.934 178.094 177.584 -0.707 0.000 0.964 241 A CA -0.297 51.608 52.037 -0.219 0.000 0.988 241 A CB -0.203 18.790 19.000 -0.011 0.000 1.193 241 A HN 0.824 nan 8.150 nan 0.000 0.508 242 I N 0.550 120.609 120.570 -0.853 0.000 2.423 242 I HA -0.242 3.928 4.170 0.000 0.000 0.254 242 I C 2.447 178.192 176.117 -0.619 0.000 1.151 242 I CA 2.084 62.700 61.300 -1.140 0.000 1.421 242 I CB 0.252 37.931 38.000 -0.535 0.000 1.079 242 I HN 0.601 nan 8.210 nan 0.000 0.431 243 S N -0.874 114.607 115.700 -0.366 0.000 2.465 243 S HA -0.194 4.276 4.470 0.000 0.000 0.241 243 S C 1.774 176.292 174.600 -0.138 0.000 1.000 243 S CA 1.498 59.588 58.200 -0.184 0.000 0.964 243 S CB -1.019 62.115 63.200 -0.110 0.000 0.763 243 S HN 0.675 nan 8.310 nan 0.000 0.512 244 T N -3.151 111.306 114.554 -0.163 0.000 3.001 244 T HA 0.250 4.600 4.350 0.000 0.000 0.251 244 T C 1.249 176.001 174.700 0.088 0.000 1.040 244 T CA -0.323 61.763 62.100 -0.024 0.000 0.985 244 T CB -0.432 68.458 68.868 0.037 0.000 1.011 244 T HN 0.292 nan 8.240 nan 0.000 0.509 245 Y N 2.682 122.935 120.300 -0.079 0.000 2.352 245 Y HA 0.249 4.799 4.550 0.000 0.000 0.292 245 Y C 1.694 177.510 175.900 -0.139 0.000 1.136 245 Y CA -0.293 57.761 58.100 -0.076 0.000 1.227 245 Y CB -0.530 37.896 38.460 -0.056 0.000 0.991 245 Y HN 0.375 nan 8.280 nan 0.000 0.545 246 N N 0.838 119.466 118.700 -0.121 0.000 2.328 246 N HA 0.069 4.809 4.740 0.000 0.000 0.247 246 N C -0.091 175.275 175.510 -0.241 0.000 1.165 246 N CA -0.141 52.697 53.050 -0.352 0.000 0.873 246 N CB 0.531 38.360 38.487 -1.097 0.000 1.125 246 N HN 0.406 nan 8.380 nan 0.000 0.513 247 R N -0.037 120.410 120.500 -0.089 0.000 2.539 247 R HA 0.232 4.572 4.340 0.000 0.000 0.275 247 R C 0.849 177.144 176.300 -0.008 0.000 1.077 247 R CA -0.125 55.955 56.100 -0.034 0.000 1.097 247 R CB 0.205 30.503 30.300 -0.003 0.000 1.018 247 R HN -0.149 nan 8.270 nan 0.000 0.483 248 T N -0.711 113.849 114.554 0.010 0.000 3.054 248 T HA 0.200 4.550 4.350 0.000 0.000 0.259 248 T C 0.978 175.689 174.700 0.019 0.000 1.092 248 T CA 0.367 62.479 62.100 0.021 0.000 1.121 248 T CB 0.235 69.124 68.868 0.034 0.000 0.912 248 T HN 0.757 nan 8.240 nan 0.000 0.489 249 G N 1.567 110.377 108.800 0.017 0.000 3.198 249 G HA2 0.601 4.561 3.960 0.000 0.000 0.166 249 G HA3 0.601 4.561 3.960 0.000 0.000 0.166 249 G C -2.770 172.139 174.900 0.015 0.000 1.134 249 G CA -0.904 44.205 45.100 0.016 0.000 0.941 249 G HN 0.195 nan 8.290 nan 0.000 0.639 250 P HA 0.438 nan 4.420 nan 0.000 0.274 250 P C -0.061 177.250 177.300 0.018 0.000 1.231 250 P CA -0.475 62.635 63.100 0.015 0.000 0.790 250 P CB 0.742 32.450 31.700 0.014 0.000 0.951 251 L N 2.712 123.947 121.223 0.020 0.000 2.482 251 L HA 0.156 4.496 4.340 0.000 0.000 0.273 251 L C -1.280 175.603 176.870 0.022 0.000 1.228 251 L CA -1.364 53.489 54.840 0.022 0.000 0.827 251 L CB -0.818 41.256 42.059 0.025 0.000 1.099 251 L HN 0.385 nan 8.230 nan 0.000 0.494 252 P HA 0.169 nan 4.420 nan 0.000 0.273 252 P C -2.544 174.770 177.300 0.023 0.000 1.250 252 P CA -1.081 62.034 63.100 0.024 0.000 0.793 252 P CB -0.624 31.094 31.700 0.029 0.000 1.011 253 P HA 0.070 nan 4.420 nan 0.000 0.267 253 P C 0.685 177.998 177.300 0.022 0.000 1.200 253 P CA 0.344 63.455 63.100 0.019 0.000 0.772 253 P CB 0.022 31.731 31.700 0.015 0.000 0.855 254 G N 3.076 111.888 108.800 0.021 0.000 2.631 254 G HA2 0.362 4.322 3.960 0.000 0.000 0.271 254 G HA3 0.362 4.322 3.960 0.000 0.000 0.271 254 G C -2.413 172.500 174.900 0.023 0.000 1.302 254 G CA -0.854 44.261 45.100 0.024 0.000 1.002 254 G HN 0.359 nan 8.290 nan 0.000 0.519 255 P HA 0.281 nan 4.420 nan 0.000 0.274 255 P C -2.559 174.750 177.300 0.015 0.000 1.231 255 P CA -1.468 61.646 63.100 0.024 0.000 0.790 255 P CB 0.115 31.835 31.700 0.034 0.000 0.951 256 P HA 0.161 nan 4.420 nan 0.000 0.269 256 P C -2.036 175.268 177.300 0.006 0.000 1.252 256 P CA -1.263 61.840 63.100 0.004 0.000 0.780 256 P CB -0.447 31.251 31.700 -0.003 0.000 0.829 257 P HA -0.204 nan 4.420 nan 0.000 0.218 257 P C 1.573 178.876 177.300 0.004 0.000 1.148 257 P CA 1.798 64.903 63.100 0.009 0.000 0.822 257 P CB -0.255 31.451 31.700 0.009 0.000 0.784 258 E N -0.087 120.113 120.200 0.000 0.000 2.153 258 E HA -0.162 4.188 4.350 0.000 0.000 0.194 258 E C 1.874 178.468 176.600 -0.009 0.000 0.988 258 E CA 1.278 57.675 56.400 -0.004 0.000 0.811 258 E CB -1.484 28.212 29.700 -0.006 0.000 0.746 258 E HN 0.256 nan 8.360 nan 0.000 0.466 259 I N 0.089 120.654 120.570 -0.009 0.000 2.277 259 I HA -0.155 4.015 4.170 0.000 0.000 0.243 259 I C 2.572 178.682 176.117 -0.010 0.000 1.094 259 I CA 0.764 62.056 61.300 -0.013 0.000 1.393 259 I CB -0.090 37.902 38.000 -0.013 0.000 1.078 259 I HN 0.193 nan 8.210 nan 0.000 0.417 260 V N 1.528 121.444 119.914 0.002 0.000 2.287 260 V HA -0.286 3.834 4.120 0.000 0.000 0.248 260 V C 2.342 178.440 176.094 0.006 0.000 1.053 260 V CA 1.956 64.263 62.300 0.012 0.000 1.027 260 V CB -0.430 31.407 31.823 0.023 0.000 0.646 260 V HN 0.307 nan 8.190 nan 0.000 0.447 261 I N -1.325 119.247 120.570 0.004 0.000 2.142 261 I HA -0.315 3.855 4.170 0.000 0.000 0.240 261 I C 2.634 178.741 176.117 -0.016 0.000 1.078 261 I CA 2.214 63.515 61.300 0.003 0.000 1.343 261 I CB -0.653 37.350 38.000 0.006 0.000 1.046 261 I HN 0.350 nan 8.210 nan 0.000 0.405 262 Y N 0.530 120.814 120.300 -0.027 0.000 2.274 262 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 262 Y C 2.551 178.395 175.900 -0.094 0.000 1.145 262 Y CA 1.228 59.299 58.100 -0.048 0.000 1.203 262 Y CB -0.243 38.193 38.460 -0.040 0.000 0.984 262 Y HN 0.350 nan 8.280 nan 0.000 0.533 263 Q N -0.422 119.324 119.800 -0.089 0.000 2.403 263 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 263 Q C 0.224 176.124 176.000 -0.166 0.000 0.932 263 Q CA 0.713 56.431 55.803 -0.141 0.000 0.945 263 Q CB -0.237 28.452 28.738 -0.081 0.000 1.045 263 Q HN 0.751 nan 8.270 nan 0.000 0.511 264 E N 0.879 121.029 120.200 -0.082 0.000 2.252 264 E HA -0.203 4.147 4.350 0.000 0.000 0.218 264 E C -0.693 175.948 176.600 0.068 0.000 1.253 264 E CA 0.053 56.453 56.400 0.001 0.000 0.705 264 E CB -1.911 27.792 29.700 0.005 0.000 1.172 264 E HN 0.342 nan 8.360 nan 0.000 0.369 265 L N 0.271 121.526 121.223 0.054 0.000 2.436 265 L HA 0.338 4.679 4.340 0.000 0.000 0.265 265 L C 0.952 177.884 176.870 0.102 0.000 1.168 265 L CA -0.055 54.835 54.840 0.083 0.000 0.815 265 L CB 0.617 42.718 42.059 0.070 0.000 1.109 265 L HN 0.175 nan 8.230 nan 0.000 0.462 266 R N 3.004 123.572 120.500 0.114 0.000 2.338 266 R HA 0.602 4.942 4.340 0.000 0.000 0.317 266 R C -1.252 175.101 176.300 0.087 0.000 0.968 266 R CA -0.443 55.715 56.100 0.098 0.000 0.849 266 R CB 0.997 31.357 30.300 0.099 0.000 1.128 266 R HN 0.606 nan 8.270 nan 0.000 0.448 267 M N 3.666 123.310 119.600 0.074 0.000 2.142 267 M HA 0.293 4.773 4.480 0.000 0.000 0.299 267 M C -1.143 175.193 176.300 0.061 0.000 0.960 267 M CA -0.411 54.928 55.300 0.065 0.000 0.920 267 M CB 2.268 34.904 32.600 0.060 0.000 1.541 267 M HN 0.555 nan 8.290 nan 0.000 0.429 268 E N 2.418 122.660 120.200 0.069 0.000 2.246 268 E HA 0.739 5.090 4.350 0.000 0.000 0.266 268 E C -1.379 175.305 176.600 0.140 0.000 0.880 268 E CA -0.511 55.945 56.400 0.093 0.000 0.762 268 E CB 1.895 31.654 29.700 0.099 0.000 1.180 268 E HN 0.792 nan 8.360 nan 0.000 0.416 269 A N 3.394 126.287 122.820 0.123 0.000 2.271 269 A HA 0.744 5.064 4.320 0.000 0.000 0.288 269 A C -0.866 176.874 177.584 0.260 0.000 1.094 269 A CA -0.370 51.741 52.037 0.123 0.000 0.828 269 A CB 0.190 19.199 19.000 0.015 0.000 1.091 269 A HN 0.577 nan 8.150 nan 0.000 0.493 270 F N -1.615 118.356 119.950 0.035 0.000 2.693 270 F HA 0.663 5.190 4.527 0.000 0.000 0.309 270 F C -1.384 174.467 175.800 0.086 0.000 1.129 270 F CA -1.314 56.740 58.000 0.091 0.000 0.948 270 F CB 0.948 40.103 39.000 0.258 0.000 1.315 270 F HN 0.336 nan 8.300 nan 0.000 0.447 271 V N 2.969 122.953 119.914 0.117 0.000 2.495 271 V HA 0.280 4.400 4.120 0.000 0.000 0.298 271 V C 0.702 176.918 176.094 0.205 0.000 1.031 271 V CA -0.420 61.887 62.300 0.012 0.000 0.871 271 V CB 1.465 33.291 31.823 0.004 0.000 0.988 271 V HN 1.015 nan 8.190 nan 0.000 0.432 272 V N 5.270 125.237 119.914 0.089 0.000 2.392 272 V HA -0.240 3.880 4.120 0.000 0.000 0.249 272 V C 1.801 178.002 176.094 0.179 0.000 1.059 272 V CA 2.249 64.696 62.300 0.244 0.000 1.051 272 V CB -0.503 31.314 31.823 -0.011 0.000 0.658 272 V HN 0.960 nan 8.190 nan 0.000 0.455 273 Y N 0.407 120.824 120.300 0.195 0.000 2.651 273 Y HA -0.052 4.498 4.550 0.000 0.000 0.296 273 Y C 2.525 178.423 175.900 -0.003 0.000 1.150 273 Y CA 1.102 59.258 58.100 0.092 0.000 1.348 273 Y CB -0.883 37.589 38.460 0.020 0.000 0.983 273 Y HN 0.240 nan 8.280 nan 0.000 0.555 274 R N -0.053 120.442 120.500 -0.009 0.000 2.103 274 R HA -0.169 4.171 4.340 0.000 0.000 0.242 274 R C -0.050 175.986 176.300 -0.440 0.000 1.142 274 R CA 1.079 56.956 56.100 -0.373 0.000 0.960 274 R CB -0.167 29.591 30.300 -0.903 0.000 0.858 274 R HN 0.271 nan 8.270 nan 0.000 0.439 275 W N 2.166 123.343 121.300 -0.206 0.000 2.332 275 W HA 0.226 4.887 4.660 0.000 0.000 0.306 275 W C 0.104 176.559 176.519 -0.106 0.000 1.149 275 W CA -0.452 56.694 57.345 -0.332 0.000 1.271 275 W CB 0.908 29.753 29.460 -1.024 0.000 1.243 275 W HN 0.227 nan 8.180 nan 0.000 0.459 276 Q N 0.818 120.680 119.800 0.103 0.000 3.022 276 Q HA 0.618 4.958 4.340 0.000 0.000 0.313 276 Q C 0.657 176.716 176.000 0.098 0.000 1.018 276 Q CA -0.396 55.468 55.803 0.103 0.000 0.799 276 Q CB 1.223 29.992 28.738 0.052 0.000 1.498 276 Q HN 0.612 nan 8.270 nan 0.000 0.494 277 G N 1.208 110.054 108.800 0.077 0.000 2.564 277 G HA2 -0.383 3.577 3.960 0.000 0.000 0.273 277 G HA3 -0.383 3.577 3.960 0.000 0.000 0.273 277 G C 0.529 175.478 174.900 0.082 0.000 1.242 277 G CA 0.760 45.900 45.100 0.066 0.000 0.951 277 G HN 0.668 nan 8.290 nan 0.000 0.564 278 D N 0.213 120.658 120.400 0.075 0.000 2.144 278 D HA 0.160 4.801 4.640 0.000 0.000 0.199 278 D C 2.780 179.144 176.300 0.107 0.000 0.984 278 D CA 2.558 56.603 54.000 0.074 0.000 0.834 278 D CB -0.646 40.190 40.800 0.061 0.000 0.955 278 D HN 0.924 nan 8.370 nan 0.000 0.465 279 A N 0.349 123.261 122.820 0.154 0.000 1.908 279 A HA -0.200 4.120 4.320 0.000 0.000 0.218 279 A C 2.258 180.029 177.584 0.311 0.000 1.181 279 A CA 1.727 53.914 52.037 0.250 0.000 0.627 279 A CB -0.596 18.589 19.000 0.308 0.000 0.818 279 A HN 0.231 nan 8.150 nan 0.000 0.445 280 R N -0.922 119.735 120.500 0.262 0.000 2.066 280 R HA -0.187 4.153 4.340 0.000 0.000 0.232 280 R C 2.422 178.784 176.300 0.103 0.000 1.131 280 R CA 1.846 58.098 56.100 0.254 0.000 0.955 280 R CB -0.308 30.122 30.300 0.217 0.000 0.851 280 R HN 0.559 nan 8.270 nan 0.000 0.432 281 Q N 0.922 120.768 119.800 0.077 0.000 2.096 281 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 281 Q C 1.969 177.954 176.000 -0.026 0.000 0.982 281 Q CA 2.133 57.953 55.803 0.029 0.000 0.850 281 Q CB -0.066 28.694 28.738 0.036 0.000 0.901 281 Q HN 0.221 nan 8.270 nan 0.000 0.422 282 K N -0.755 119.634 120.400 -0.019 0.000 2.032 282 K HA -0.171 4.149 4.320 0.000 0.000 0.209 282 K C 1.912 178.386 176.600 -0.211 0.000 1.048 282 K CA 1.314 57.558 56.287 -0.070 0.000 0.927 282 K CB -0.328 32.169 32.500 -0.004 0.000 0.712 282 K HN 0.273 nan 8.250 nan 0.000 0.441 283 A N 1.491 124.115 122.820 -0.328 0.000 1.908 283 A HA -0.141 4.179 4.320 0.000 0.000 0.218 283 A C 2.166 179.384 177.584 -0.610 0.000 1.181 283 A CA 1.373 52.877 52.037 -0.888 0.000 0.627 283 A CB -0.610 17.622 19.000 -1.281 0.000 0.818 283 A HN 0.341 nan 8.150 nan 0.000 0.445 284 L N -0.879 120.164 121.223 -0.300 0.000 2.046 284 L HA -0.206 4.134 4.340 0.000 0.000 0.208 284 L C 2.592 179.362 176.870 -0.167 0.000 1.077 284 L CA 1.763 56.507 54.840 -0.161 0.000 0.747 284 L CB -0.410 41.631 42.059 -0.030 0.000 0.896 284 L HN 0.367 nan 8.230 nan 0.000 0.432 285 K N -0.258 120.039 120.400 -0.172 0.000 2.097 285 K HA -0.156 4.164 4.320 0.000 0.000 0.205 285 K C 1.682 178.101 176.600 -0.301 0.000 1.050 285 K CA 1.346 57.524 56.287 -0.181 0.000 0.938 285 K CB -0.158 32.261 32.500 -0.135 0.000 0.718 285 K HN 0.238 nan 8.250 nan 0.000 0.442 286 D N 1.153 121.304 120.400 -0.415 0.000 2.104 286 D HA -0.152 4.488 4.640 0.000 0.000 0.194 286 D C 1.907 177.730 176.300 -0.796 0.000 0.994 286 D CA 1.090 54.651 54.000 -0.731 0.000 0.830 286 D CB -0.207 40.161 40.800 -0.720 0.000 0.959 286 D HN 0.088 nan 8.370 nan 0.000 0.452 287 L N -0.043 120.958 121.223 -0.371 0.000 2.027 287 L HA -0.129 4.211 4.340 0.000 0.000 0.206 287 L C 2.358 179.207 176.870 -0.036 0.000 1.074 287 L CA 0.401 55.227 54.840 -0.024 0.000 0.745 287 L CB -0.354 41.708 42.059 0.004 0.000 0.898 287 L HN 0.058 nan 8.230 nan 0.000 0.433 288 L N 0.405 121.542 121.223 -0.143 0.000 1.990 288 L HA -0.268 4.072 4.340 0.000 0.000 0.213 288 L C 2.587 179.374 176.870 -0.138 0.000 1.072 288 L CA 1.996 56.726 54.840 -0.184 0.000 0.755 288 L CB -0.564 41.360 42.059 -0.226 0.000 0.889 288 L HN 0.110 nan 8.230 nan 0.000 0.432 289 K N -0.929 119.364 120.400 -0.178 0.000 2.032 289 K HA -0.233 4.087 4.320 0.000 0.000 0.209 289 K C 1.928 178.532 176.600 0.007 0.000 1.048 289 K CA 1.925 58.129 56.287 -0.139 0.000 0.927 289 K CB -0.722 31.638 32.500 -0.234 0.000 0.712 289 K HN 0.448 nan 8.250 nan 0.000 0.441 290 W N 0.465 121.749 121.300 -0.028 0.000 2.342 290 W HA -0.132 4.527 4.660 -0.000 0.000 0.297 290 W C 2.068 178.581 176.519 -0.010 0.000 1.213 290 W CA 0.919 58.256 57.345 -0.013 0.000 1.251 290 W CB -1.017 28.443 29.460 -0.000 0.000 1.136 290 W HN -0.038 nan 8.180 nan 0.000 0.526 291 V N 0.555 120.593 119.914 0.206 0.000 2.307 291 V HA -0.293 3.827 4.120 0.000 0.000 0.245 291 V C 2.384 178.532 176.094 0.089 0.000 1.045 291 V CA 1.528 63.908 62.300 0.133 0.000 1.024 291 V CB -1.111 30.751 31.823 0.064 0.000 0.651 291 V HN 0.064 nan 8.190 nan 0.000 0.449 292 L N -0.243 120.998 121.223 0.030 0.000 2.079 292 L HA -0.209 4.132 4.340 0.000 0.000 0.210 292 L C 2.471 179.364 176.870 0.038 0.000 1.081 292 L CA 1.679 56.525 54.840 0.009 0.000 0.752 292 L CB -0.612 41.424 42.059 -0.037 0.000 0.896 292 L HN 0.414 nan 8.230 nan 0.000 0.433 293 E N -0.416 119.825 120.200 0.069 0.000 2.427 293 E HA -0.045 4.305 4.350 0.000 0.000 0.196 293 E C 1.517 178.153 176.600 0.058 0.000 1.028 293 E CA 0.535 56.978 56.400 0.072 0.000 0.864 293 E CB 0.069 29.838 29.700 0.115 0.000 0.813 293 E HN 0.591 nan 8.360 nan 0.000 0.514 294 G N 1.541 110.380 108.800 0.064 0.000 2.176 294 G HA2 -0.347 3.613 3.960 0.000 0.000 0.253 294 G HA3 -0.347 3.613 3.960 0.000 0.000 0.253 294 G C 0.905 175.817 174.900 0.021 0.000 0.979 294 G CA 0.620 45.741 45.100 0.035 0.000 0.641 294 G HN 0.227 nan 8.290 nan 0.000 0.530 295 K N -0.523 119.900 120.400 0.039 0.000 2.217 295 K HA 0.203 4.524 4.320 0.000 0.000 0.202 295 K C 0.937 177.507 176.600 -0.050 0.000 1.051 295 K CA 0.834 57.101 56.287 -0.033 0.000 0.952 295 K CB 0.247 32.698 32.500 -0.082 0.000 0.736 295 K HN 0.499 nan 8.250 nan 0.000 0.453 296 I N 1.776 122.372 120.570 0.044 0.000 2.410 296 I HA 0.125 4.295 4.170 0.000 0.000 0.286 296 I C -0.472 175.702 176.117 0.096 0.000 1.009 296 I CA -0.577 60.762 61.300 0.065 0.000 1.111 296 I CB 1.800 39.877 38.000 0.129 0.000 1.262 296 I HN 0.004 nan 8.210 nan 0.000 0.443 297 Q N 5.270 125.104 119.800 0.057 0.000 2.235 297 Q HA 0.375 4.715 4.340 0.000 0.000 0.250 297 Q C -1.215 174.853 176.000 0.114 0.000 0.909 297 Q CA -0.620 55.202 55.803 0.031 0.000 0.910 297 Q CB 2.068 30.778 28.738 -0.046 0.000 1.223 297 Q HN 0.544 nan 8.270 nan 0.000 0.432 298 Y N -0.704 119.632 120.300 0.061 0.000 2.534 298 Y HA 0.773 5.323 4.550 -0.000 0.000 0.329 298 Y C -0.698 175.238 175.900 0.060 0.000 1.154 298 Y CA -1.197 56.937 58.100 0.057 0.000 1.192 298 Y CB 1.304 39.780 38.460 0.026 0.000 1.275 298 Y HN 0.455 nan 8.280 nan 0.000 0.491 299 K N 1.090 121.608 120.400 0.196 0.000 2.569 299 K HA 0.328 4.648 4.320 0.000 0.000 0.259 299 K C -1.984 174.664 176.600 0.080 0.000 0.932 299 K CA -0.473 55.845 56.287 0.052 0.000 0.833 299 K CB 1.921 34.319 32.500 -0.170 0.000 1.340 299 K HN 0.922 nan 8.250 nan 0.000 0.429 300 E N 2.088 122.338 120.200 0.083 0.000 2.256 300 E HA 0.202 4.552 4.350 0.000 0.000 0.267 300 E C -1.674 174.982 176.600 0.094 0.000 0.892 300 E CA -0.969 55.481 56.400 0.083 0.000 0.775 300 E CB 1.974 31.713 29.700 0.065 0.000 1.207 300 E HN 0.404 nan 8.360 nan 0.000 0.420 301 Y N 3.849 124.133 120.300 -0.026 0.000 2.717 301 Y HA 0.260 4.811 4.550 0.000 0.000 0.329 301 Y C -1.002 174.893 175.900 -0.010 0.000 1.017 301 Y CA -0.780 57.302 58.100 -0.031 0.000 1.275 301 Y CB 0.256 38.691 38.460 -0.043 0.000 1.109 301 Y HN 0.351 nan 8.280 nan 0.000 0.511 302 I N 7.342 127.770 120.570 -0.237 0.000 2.315 302 I HA 0.232 4.402 4.170 0.000 0.000 0.291 302 I C -0.510 175.464 176.117 -0.238 0.000 1.006 302 I CA -0.745 60.472 61.300 -0.138 0.000 1.265 302 I CB 0.991 38.967 38.000 -0.041 0.000 1.387 302 I HN 0.442 nan 8.210 nan 0.000 0.475 303 I N 5.997 126.476 120.570 -0.151 0.000 2.354 303 I HA 0.210 4.380 4.170 0.000 0.000 0.292 303 I C 0.576 176.656 176.117 -0.062 0.000 0.989 303 I CA -0.325 60.892 61.300 -0.138 0.000 1.188 303 I CB 1.061 38.990 38.000 -0.118 0.000 1.342 303 I HN 0.384 nan 8.210 nan 0.000 0.457 304 E N 4.807 124.975 120.200 -0.053 0.000 2.259 304 E HA 0.578 4.928 4.350 0.000 0.000 0.281 304 E C 0.108 176.707 176.600 -0.003 0.000 1.027 304 E CA -0.225 56.163 56.400 -0.020 0.000 0.838 304 E CB 1.337 31.025 29.700 -0.020 0.000 1.066 304 E HN 0.838 nan 8.360 nan 0.000 0.401 305 G N 2.602 111.416 108.800 0.023 0.000 3.209 305 G HA2 -0.268 3.692 3.960 0.000 0.000 0.686 305 G HA3 -0.268 3.692 3.960 0.000 0.000 0.686 305 G C -0.092 174.883 174.900 0.125 0.000 1.065 305 G CA -0.420 44.723 45.100 0.072 0.000 0.812 305 G HN 0.539 nan 8.290 nan 0.000 0.573 306 F N 1.972 121.945 119.950 0.039 0.000 2.161 306 F HA -0.127 4.400 4.527 0.000 0.000 0.300 306 F C 2.707 178.685 175.800 0.297 0.000 1.089 306 F CA 2.418 60.484 58.000 0.111 0.000 1.282 306 F CB 0.258 39.303 39.000 0.076 0.000 1.010 306 F HN 0.686 nan 8.300 nan 0.000 0.485 307 E N -0.293 120.090 120.200 0.306 0.000 2.331 307 E HA -0.234 4.116 4.350 0.000 0.000 0.199 307 E C 0.720 177.490 176.600 0.283 0.000 1.008 307 E CA 1.210 57.820 56.400 0.350 0.000 0.843 307 E CB -0.994 28.851 29.700 0.242 0.000 0.761 307 E HN 0.469 nan 8.360 nan 0.000 0.507 308 N N 0.224 118.965 118.700 0.069 0.000 2.268 308 N HA 0.112 4.852 4.740 0.000 0.000 0.204 308 N C 1.348 176.714 175.510 -0.241 0.000 1.124 308 N CA 0.070 53.080 53.050 -0.068 0.000 0.838 308 N CB 0.139 38.600 38.487 -0.043 0.000 0.994 308 N HN 0.247 nan 8.380 nan 0.000 0.489 309 M N 1.214 120.578 119.600 -0.394 0.000 2.175 309 M HA 0.000 4.480 4.480 0.000 0.000 0.264 309 M C -1.051 174.793 176.300 -0.761 0.000 1.063 309 M CA 1.579 56.492 55.300 -0.645 0.000 1.119 309 M CB -0.588 31.484 32.600 -0.880 0.000 1.377 309 M HN -0.113 nan 8.290 nan 0.000 0.415 310 P HA -0.091 nan 4.420 nan 0.000 0.215 310 P C 1.017 178.036 177.300 -0.469 0.000 1.153 310 P CA 2.081 64.606 63.100 -0.959 0.000 0.853 310 P CB -0.281 30.469 31.700 -1.584 0.000 0.788 311 A N -0.068 122.538 122.820 -0.357 0.000 1.972 311 A HA -0.074 4.246 4.320 0.000 0.000 0.219 311 A C 2.313 179.827 177.584 -0.117 0.000 1.169 311 A CA 1.986 53.915 52.037 -0.180 0.000 0.635 311 A CB -1.525 17.402 19.000 -0.123 0.000 0.810 311 A HN 0.204 nan 8.150 nan 0.000 0.446 312 A N -1.205 121.535 122.820 -0.133 0.000 1.929 312 A HA 0.062 4.382 4.320 0.000 0.000 0.216 312 A C 1.980 179.572 177.584 0.012 0.000 1.176 312 A CA 1.468 53.477 52.037 -0.046 0.000 0.628 312 A CB -0.617 18.329 19.000 -0.089 0.000 0.816 312 A HN 0.649 nan 8.150 nan 0.000 0.444 313 F N 0.486 120.321 119.950 -0.192 0.000 2.084 313 F HA -0.123 4.404 4.527 0.000 0.000 0.296 313 F C 2.250 178.029 175.800 -0.035 0.000 1.111 313 F CA 1.861 59.805 58.000 -0.093 0.000 1.224 313 F CB -0.542 38.449 39.000 -0.015 0.000 0.991 313 F HN 0.149 nan 8.300 nan 0.000 0.471 314 M N 0.147 119.598 119.600 -0.248 0.000 2.080 314 M HA -0.166 4.314 4.480 0.000 0.000 0.260 314 M C 2.474 178.663 176.300 -0.186 0.000 1.068 314 M CA 1.983 57.118 55.300 -0.275 0.000 1.109 314 M CB -1.406 31.111 32.600 -0.138 0.000 1.342 314 M HN 0.349 nan 8.290 nan 0.000 0.405 315 G N -0.064 108.667 108.800 -0.115 0.000 2.422 315 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 315 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 315 G C 1.528 176.365 174.900 -0.105 0.000 1.146 315 G CA 0.599 45.647 45.100 -0.087 0.000 0.769 315 G HN 0.341 nan 8.290 nan 0.000 0.547 316 M N 0.383 119.934 119.600 -0.081 0.000 2.108 316 M HA 0.002 4.482 4.480 0.000 0.000 0.261 316 M C 2.486 178.740 176.300 -0.076 0.000 1.066 316 M CA 1.395 56.649 55.300 -0.078 0.000 1.107 316 M CB -0.550 32.050 32.600 0.001 0.000 1.356 316 M HN 0.251 nan 8.290 nan 0.000 0.406 317 L N -0.051 121.105 121.223 -0.112 0.000 2.083 317 L HA -0.200 4.140 4.340 0.000 0.000 0.209 317 L C 2.008 178.912 176.870 0.057 0.000 1.083 317 L CA 1.236 56.053 54.840 -0.038 0.000 0.752 317 L CB -0.531 41.477 42.059 -0.086 0.000 0.899 317 L HN 0.278 nan 8.230 nan 0.000 0.433 318 K N -0.052 120.321 120.400 -0.045 0.000 2.458 318 K HA 0.155 4.475 4.320 0.000 0.000 0.194 318 K C 1.011 177.552 176.600 -0.098 0.000 1.024 318 K CA 0.539 56.758 56.287 -0.113 0.000 1.108 318 K CB 0.365 32.713 32.500 -0.253 0.000 0.846 318 K HN 0.387 nan 8.250 nan 0.000 0.518 319 G N 1.852 110.598 108.800 -0.090 0.000 2.132 319 G HA2 -0.230 3.730 3.960 0.000 0.000 0.234 319 G HA3 -0.230 3.730 3.960 0.000 0.000 0.234 319 G C 0.289 175.080 174.900 -0.183 0.000 0.989 319 G CA 0.300 45.335 45.100 -0.108 0.000 0.676 319 G HN 0.274 nan 8.290 nan 0.000 0.522 320 D N 0.847 121.109 120.400 -0.229 0.000 2.178 320 D HA -0.044 4.596 4.640 0.000 0.000 0.202 320 D C 1.497 177.349 176.300 -0.745 0.000 0.974 320 D CA 1.179 54.980 54.000 -0.331 0.000 0.841 320 D CB -0.117 40.556 40.800 -0.212 0.000 0.953 320 D HN 0.775 nan 8.370 nan 0.000 0.478 321 N N 1.592 119.793 118.700 -0.832 0.000 2.497 321 N HA 0.060 4.800 4.740 0.000 0.000 0.271 321 N C -0.557 174.614 175.510 -0.564 0.000 1.142 321 N CA -0.397 51.961 53.050 -1.154 0.000 0.965 321 N CB 1.844 40.010 38.487 -0.535 0.000 1.077 321 N HN -0.027 nan 8.380 nan 0.000 0.462 322 L N 2.305 123.263 121.223 -0.442 0.000 2.264 322 L HA 0.573 4.913 4.340 0.000 0.000 0.287 322 L C 0.647 177.429 176.870 -0.147 0.000 1.039 322 L CA 0.744 55.445 54.840 -0.232 0.000 0.829 322 L CB -0.027 41.899 42.059 -0.220 0.000 1.211 322 L HN 1.046 nan 8.230 nan 0.000 0.427 323 G N 3.607 112.337 108.800 -0.116 0.000 2.698 323 G HA2 -0.219 3.741 3.960 0.000 0.000 0.225 323 G HA3 -0.219 3.741 3.960 0.000 0.000 0.225 323 G C -0.732 174.183 174.900 0.026 0.000 1.345 323 G CA -0.291 44.787 45.100 -0.036 0.000 0.871 323 G HN 0.936 nan 8.290 nan 0.000 0.540 324 K N 0.374 120.812 120.400 0.063 0.000 2.451 324 K HA 0.499 4.819 4.320 0.000 0.000 0.280 324 K C 0.646 177.314 176.600 0.112 0.000 1.020 324 K CA 0.836 57.173 56.287 0.082 0.000 1.008 324 K CB 0.056 32.604 32.500 0.080 0.000 0.917 324 K HN 0.649 nan 8.250 nan 0.000 0.478 325 T N 5.905 120.530 114.554 0.118 0.000 2.761 325 T HA 0.368 4.718 4.350 0.000 0.000 0.296 325 T C -0.177 174.584 174.700 0.101 0.000 0.934 325 T CA -0.408 61.787 62.100 0.159 0.000 1.091 325 T CB 0.136 69.087 68.868 0.139 0.000 0.896 325 T HN 0.313 nan 8.240 nan 0.000 0.515 326 I N 3.415 124.037 120.570 0.088 0.000 2.582 326 I HA 0.363 4.533 4.170 0.000 0.000 0.292 326 I C -0.354 175.796 176.117 0.054 0.000 1.066 326 I CA -1.021 60.320 61.300 0.068 0.000 1.053 326 I CB 2.214 40.254 38.000 0.067 0.000 1.241 326 I HN 0.302 nan 8.210 nan 0.000 0.421 327 V N 5.701 125.642 119.914 0.046 0.000 2.350 327 V HA 0.296 4.417 4.120 0.000 0.000 0.276 327 V C 0.346 176.506 176.094 0.109 0.000 1.028 327 V CA -0.855 61.458 62.300 0.022 0.000 0.860 327 V CB 1.584 33.363 31.823 -0.073 0.000 0.990 327 V HN 0.623 nan 8.190 nan 0.000 0.453 328 K N 4.438 124.894 120.400 0.093 0.000 2.285 328 K HA 0.632 4.952 4.320 0.000 0.000 0.286 328 K C 0.389 176.945 176.600 -0.073 0.000 1.072 328 K CA -0.260 56.015 56.287 -0.020 0.000 0.913 328 K CB 0.870 33.381 32.500 0.018 0.000 1.067 328 K HN 0.832 nan 8.250 nan 0.000 0.479 329 A N 0.000 122.739 122.820 -0.136 0.000 2.254 329 A HA 0.000 4.320 4.320 0.000 0.000 0.244 329 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 329 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486