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_B 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 0.000 174.515 174.600 -0.141 0.000 1.055 2 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 3 M N 2.474 121.944 119.600 -0.217 0.000 2.664 3 M HA 0.633 5.117 4.480 0.007 0.000 0.314 3 M C 0.196 176.338 176.300 -0.264 0.000 1.200 3 M CA -0.585 54.598 55.300 -0.196 0.000 0.916 3 M CB 1.404 33.904 32.600 -0.168 0.000 1.717 3 M HN 0.607 nan 8.290 nan 0.000 0.470 4 T N 0.947 115.415 114.554 -0.143 0.000 2.903 4 T HA 0.572 4.926 4.350 0.007 0.000 0.299 4 T C -1.237 173.410 174.700 -0.087 0.000 1.093 4 T CA -0.712 61.338 62.100 -0.084 0.000 1.002 4 T CB 1.726 70.591 68.868 -0.004 0.000 1.127 4 T HN 0.589 nan 8.240 nan 0.000 0.488 5 K N 2.084 122.402 120.400 -0.137 0.000 2.182 5 K HA 0.697 5.021 4.320 0.007 0.000 0.262 5 K C -0.970 175.614 176.600 -0.028 0.000 0.957 5 K CA -0.772 55.439 56.287 -0.126 0.000 0.842 5 K CB 1.913 34.314 32.500 -0.165 0.000 1.099 5 K HN 0.501 nan 8.250 nan 0.000 0.438 6 T N 1.368 115.980 114.554 0.098 0.000 2.928 6 T HA 0.244 4.598 4.350 0.007 0.000 0.296 6 T C -1.242 173.560 174.700 0.170 0.000 1.000 6 T CA -0.757 61.487 62.100 0.239 0.000 0.989 6 T CB 0.526 69.477 68.868 0.137 0.000 1.005 6 T HN 0.423 nan 8.240 nan 0.000 0.442 7 W N 3.461 124.997 121.300 0.393 0.000 2.358 7 W HA 0.435 5.099 4.660 0.007 0.000 0.307 7 W C 0.955 177.549 176.519 0.125 0.000 1.203 7 W CA -0.534 56.967 57.345 0.260 0.000 1.279 7 W CB 0.841 30.518 29.460 0.362 0.000 1.264 7 W HN 0.666 nan 8.180 nan 0.000 0.474 8 T N 1.095 115.857 114.554 0.347 0.000 2.940 8 T HA 0.521 4.875 4.350 0.007 0.000 0.288 8 T C -0.906 173.842 174.700 0.080 0.000 1.033 8 T CA -1.090 61.087 62.100 0.128 0.000 1.033 8 T CB 1.613 70.520 68.868 0.064 0.000 1.079 8 T HN 0.249 nan 8.240 nan 0.000 0.496 9 L N 2.174 123.323 121.223 -0.123 0.000 2.342 9 L HA 0.415 4.759 4.340 0.007 0.000 0.285 9 L C 1.358 178.067 176.870 -0.268 0.000 1.095 9 L CA 0.099 54.754 54.840 -0.309 0.000 0.843 9 L CB 0.269 42.035 42.059 -0.488 0.000 1.201 9 L HN 0.900 nan 8.230 nan 0.000 0.445 10 K N 3.493 123.765 120.400 -0.213 0.000 2.116 10 K HA 0.054 4.378 4.320 0.007 0.000 0.203 10 K C 0.141 176.612 176.600 -0.215 0.000 1.052 10 K CA 0.853 57.055 56.287 -0.142 0.000 0.952 10 K CB 0.319 32.799 32.500 -0.035 0.000 0.729 10 K HN 0.600 nan 8.250 nan 0.000 0.446 11 K N -0.127 120.084 120.400 -0.315 0.000 2.527 11 K HA 0.171 4.495 4.320 0.007 0.000 0.260 11 K C -1.431 174.884 176.600 -0.476 0.000 0.937 11 K CA -0.813 55.292 56.287 -0.302 0.000 0.826 11 K CB 1.215 33.634 32.500 -0.136 0.000 1.359 11 K HN 0.065 nan 8.250 nan 0.000 0.434 12 H N 2.398 121.270 119.070 -0.331 0.000 2.897 12 H HA 0.007 4.568 4.556 0.008 0.000 0.347 12 H C -0.021 175.127 175.328 -0.299 0.000 1.068 12 H CA 0.872 56.669 56.048 -0.419 0.000 1.426 12 H CB 0.174 29.793 29.762 -0.237 0.000 1.410 12 H HN 0.264 nan 8.280 nan 0.000 0.597 13 F N 1.054 121.034 119.950 0.049 0.000 2.496 13 F HA 0.143 4.674 4.527 0.006 0.000 0.344 13 F C 0.676 176.492 175.800 0.026 0.000 1.155 13 F CA -0.287 57.720 58.000 0.011 0.000 1.302 13 F CB 0.383 39.398 39.000 0.026 0.000 1.159 13 F HN 0.100 nan 8.300 nan 0.000 0.595 14 V N 1.942 121.988 119.914 0.221 0.000 2.509 14 V HA 0.633 4.757 4.120 0.007 0.000 0.289 14 V C 0.313 176.463 176.094 0.092 0.000 1.026 14 V CA -0.361 62.010 62.300 0.118 0.000 0.872 14 V CB 0.671 32.545 31.823 0.085 0.000 1.017 14 V HN 1.206 nan 8.190 nan 0.000 0.436 15 G N 4.421 113.243 108.800 0.037 0.000 2.569 15 G HA2 -0.274 3.690 3.960 0.007 0.000 0.259 15 G HA3 -0.274 3.690 3.960 0.007 0.000 0.259 15 G C -0.360 174.489 174.900 -0.086 0.000 1.263 15 G CA -0.023 45.053 45.100 -0.039 0.000 0.928 15 G HN 0.681 nan 8.290 nan 0.000 0.572 16 Y N 2.088 122.382 120.300 -0.009 0.000 2.702 16 Y HA 0.346 4.901 4.550 0.008 0.000 0.336 16 Y C -1.130 174.722 175.900 -0.079 0.000 1.235 16 Y CA 0.003 58.056 58.100 -0.079 0.000 1.492 16 Y CB -0.027 38.384 38.460 -0.082 0.000 1.308 16 Y HN 0.345 nan 8.280 nan 0.000 0.589 17 P HA 0.039 nan 4.420 nan 0.000 0.268 17 P C -0.381 177.017 177.300 0.163 0.000 1.208 17 P CA -0.051 63.016 63.100 -0.056 0.000 0.777 17 P CB 0.563 32.070 31.700 -0.321 0.000 0.875 18 T N -1.850 112.849 114.554 0.242 0.000 2.926 18 T HA 0.325 4.679 4.350 0.007 0.000 0.289 18 T C 1.092 176.002 174.700 0.349 0.000 1.054 18 T CA -0.734 61.501 62.100 0.225 0.000 1.015 18 T CB 0.788 69.749 68.868 0.155 0.000 1.167 18 T HN 0.068 nan 8.240 nan 0.000 0.526 19 N N 1.236 120.091 118.700 0.260 0.000 2.137 19 N HA -0.142 4.602 4.740 0.007 0.000 0.190 19 N C 2.008 177.721 175.510 0.339 0.000 1.017 19 N CA 1.869 55.094 53.050 0.291 0.000 0.859 19 N CB -0.622 37.961 38.487 0.160 0.000 1.002 19 N HN 0.833 nan 8.380 nan 0.000 0.428 20 S N -0.317 115.518 115.700 0.226 0.000 2.561 20 S HA 0.010 4.485 4.470 0.007 0.000 0.225 20 S C 0.979 175.651 174.600 0.120 0.000 0.977 20 S CA 0.433 58.734 58.200 0.168 0.000 0.926 20 S CB 0.093 63.360 63.200 0.112 0.000 0.769 20 S HN 0.091 nan 8.310 nan 0.000 0.533 21 D N 0.592 121.045 120.400 0.088 0.000 2.323 21 D HA 0.193 4.837 4.640 0.007 0.000 0.209 21 D C -0.342 175.759 176.300 -0.332 0.000 0.973 21 D CA 0.451 54.358 54.000 -0.154 0.000 0.874 21 D CB -0.036 40.661 40.800 -0.171 0.000 0.930 21 D HN 0.453 nan 8.370 nan 0.000 0.521 22 F N 0.515 120.564 119.950 0.166 0.000 2.492 22 F HA 0.397 4.928 4.527 0.007 0.000 0.327 22 F C 0.493 176.488 175.800 0.325 0.000 1.079 22 F CA -1.051 57.075 58.000 0.210 0.000 0.967 22 F CB 1.777 40.852 39.000 0.126 0.000 1.169 22 F HN -0.380 nan 8.300 nan 0.000 0.472 23 E N 2.427 122.967 120.200 0.567 0.000 2.260 23 E HA 0.406 4.760 4.350 0.007 0.000 0.266 23 E C -1.875 174.885 176.600 0.266 0.000 0.887 23 E CA -1.025 55.609 56.400 0.390 0.000 0.777 23 E CB 1.661 31.469 29.700 0.179 0.000 1.205 23 E HN 0.577 nan 8.360 nan 0.000 0.414 24 L N 4.455 125.624 121.223 -0.090 0.000 2.361 24 L HA 0.352 4.696 4.340 0.007 0.000 0.278 24 L C -0.970 175.774 176.870 -0.210 0.000 1.113 24 L CA 0.487 54.986 54.840 -0.569 0.000 0.849 24 L CB 0.251 41.745 42.059 -0.942 0.000 1.155 24 L HN 0.494 nan 8.230 nan 0.000 0.452 25 K N 3.389 123.701 120.400 -0.146 0.000 2.316 25 K HA 0.514 4.838 4.320 0.007 0.000 0.251 25 K C -0.635 175.924 176.600 -0.069 0.000 0.934 25 K CA -0.766 55.478 56.287 -0.071 0.000 0.802 25 K CB 1.905 34.391 32.500 -0.024 0.000 1.171 25 K HN 0.524 nan 8.250 nan 0.000 0.426 26 T N 0.793 115.312 114.554 -0.059 0.000 2.867 26 T HA 0.381 4.735 4.350 0.007 0.000 0.282 26 T C -0.703 173.971 174.700 -0.043 0.000 1.000 26 T CA -0.275 61.791 62.100 -0.057 0.000 1.042 26 T CB 1.342 70.175 68.868 -0.058 0.000 0.973 26 T HN 0.413 nan 8.240 nan 0.000 0.465 27 S N 0.820 116.492 115.700 -0.046 0.000 2.556 27 S HA 0.657 5.131 4.470 0.007 0.000 0.271 27 S C -0.944 173.627 174.600 -0.047 0.000 1.135 27 S CA -0.624 57.554 58.200 -0.037 0.000 0.858 27 S CB 1.407 64.594 63.200 -0.022 0.000 1.114 27 S HN 0.859 nan 8.310 nan 0.000 0.468 28 E N 2.195 122.371 120.200 -0.040 0.000 2.175 28 E HA 0.676 5.030 4.350 0.007 0.000 0.278 28 E C -0.922 175.657 176.600 -0.035 0.000 0.969 28 E CA -0.525 55.848 56.400 -0.045 0.000 0.796 28 E CB 0.784 30.460 29.700 -0.039 0.000 1.104 28 E HN 0.616 nan 8.360 nan 0.000 0.395 29 L N 3.341 124.540 121.223 -0.040 0.000 2.334 29 L HA 0.527 4.871 4.340 0.007 0.000 0.277 29 L C -1.652 175.203 176.870 -0.025 0.000 1.075 29 L CA -1.782 53.042 54.840 -0.026 0.000 0.804 29 L CB 1.616 43.662 42.059 -0.022 0.000 1.174 29 L HN 0.592 nan 8.230 nan 0.000 0.438 30 P HA 0.275 nan 4.420 nan 0.000 0.275 30 P C -2.644 174.647 177.300 -0.015 0.000 1.266 30 P CA -1.177 61.914 63.100 -0.015 0.000 0.793 30 P CB -0.579 31.114 31.700 -0.011 0.000 1.074 31 P HA 0.208 nan 4.420 nan 0.000 0.274 31 P C -0.114 177.181 177.300 -0.009 0.000 1.231 31 P CA -0.248 62.845 63.100 -0.013 0.000 0.790 31 P CB 0.424 32.117 31.700 -0.013 0.000 0.951 32 L N 1.538 122.757 121.223 -0.007 0.000 2.490 32 L HA 0.069 4.414 4.340 0.007 0.000 0.274 32 L C 1.213 178.080 176.870 -0.005 0.000 1.201 32 L CA 0.336 55.173 54.840 -0.004 0.000 0.869 32 L CB -0.224 41.833 42.059 -0.003 0.000 1.123 32 L HN 0.337 nan 8.230 nan 0.000 0.484 33 K N 2.174 122.572 120.400 -0.004 0.000 2.090 33 K HA 0.235 4.559 4.320 0.007 0.000 0.249 33 K C -0.226 176.372 176.600 -0.003 0.000 0.995 33 K CA -1.001 55.284 56.287 -0.004 0.000 0.914 33 K CB 0.572 33.070 32.500 -0.003 0.000 1.057 33 K HN 0.434 nan 8.250 nan 0.000 0.462 34 N N 0.805 119.503 118.700 -0.003 0.000 2.412 34 N HA -0.015 4.729 4.740 0.007 0.000 0.258 34 N C 0.955 176.463 175.510 -0.002 0.000 1.236 34 N CA 1.352 54.400 53.050 -0.003 0.000 0.882 34 N CB 0.803 39.288 38.487 -0.003 0.000 1.066 34 N HN 0.891 nan 8.380 nan 0.000 0.465 35 G N 1.419 110.218 108.800 -0.002 0.000 2.195 35 G HA2 -0.246 3.718 3.960 0.007 0.000 0.246 35 G HA3 -0.246 3.718 3.960 0.007 0.000 0.246 35 G C -0.027 174.872 174.900 -0.001 0.000 0.984 35 G CA -0.047 45.051 45.100 -0.002 0.000 0.633 35 G HN 0.595 nan 8.290 nan 0.000 0.525 36 E N -0.223 119.976 120.200 -0.001 0.000 2.250 36 E HA 0.634 4.988 4.350 0.007 0.000 0.269 36 E C 0.258 176.858 176.600 -0.000 0.000 1.018 36 E CA -0.316 56.083 56.400 -0.000 0.000 0.873 36 E CB 2.477 32.177 29.700 0.000 0.000 1.134 36 E HN 0.816 nan 8.360 nan 0.000 0.403 37 V N -0.767 119.148 119.914 0.001 0.000 3.040 37 V HA 0.580 4.704 4.120 0.007 0.000 0.312 37 V C -1.165 174.932 176.094 0.005 0.000 1.115 37 V CA -1.180 61.120 62.300 0.001 0.000 0.998 37 V CB 1.680 33.502 31.823 -0.002 0.000 1.042 37 V HN 0.463 nan 8.190 nan 0.000 0.433 38 L N 3.166 124.395 121.223 0.009 0.000 2.287 38 L HA 0.669 5.013 4.340 0.007 0.000 0.287 38 L C -0.738 176.141 176.870 0.016 0.000 1.022 38 L CA -0.256 54.597 54.840 0.021 0.000 0.814 38 L CB 0.874 42.951 42.059 0.031 0.000 1.217 38 L HN 0.745 nan 8.230 nan 0.000 0.420 39 L N 4.541 125.769 121.223 0.009 0.000 2.317 39 L HA 0.552 4.896 4.340 0.007 0.000 0.281 39 L C -0.265 176.549 176.870 -0.093 0.000 1.024 39 L CA -0.539 54.283 54.840 -0.030 0.000 0.810 39 L CB 1.817 43.860 42.059 -0.026 0.000 1.240 39 L HN 0.632 nan 8.230 nan 0.000 0.427 40 E N 2.505 122.608 120.200 -0.161 0.000 2.145 40 E HA 0.552 4.906 4.350 0.007 0.000 0.270 40 E C -0.738 175.691 176.600 -0.284 0.000 0.906 40 E CA -0.740 55.436 56.400 -0.373 0.000 0.761 40 E CB 1.774 31.295 29.700 -0.299 0.000 1.116 40 E HN 0.682 nan 8.360 nan 0.000 0.408 41 A N 4.975 127.600 122.820 -0.325 0.000 2.488 41 A HA 0.203 4.527 4.320 0.007 0.000 0.249 41 A C 0.406 177.860 177.584 -0.216 0.000 1.083 41 A CA -0.054 51.867 52.037 -0.192 0.000 0.768 41 A CB 0.278 19.197 19.000 -0.135 0.000 1.017 41 A HN 0.903 nan 8.150 nan 0.000 0.496 42 L N 0.930 122.043 121.223 -0.183 0.000 2.433 42 L HA 0.329 4.673 4.340 0.007 0.000 0.200 42 L C -0.466 176.034 176.870 -0.616 0.000 1.059 42 L CA 0.558 55.185 54.840 -0.354 0.000 0.835 42 L CB 0.078 42.001 42.059 -0.227 0.000 1.076 42 L HN 0.674 nan 8.230 nan 0.000 0.481 43 F N -0.082 119.848 119.950 -0.034 0.000 2.569 43 F HA 0.559 5.090 4.527 0.007 0.000 0.312 43 F C -0.760 175.031 175.800 -0.014 0.000 1.109 43 F CA -0.749 57.239 58.000 -0.020 0.000 0.919 43 F CB 1.706 40.692 39.000 -0.023 0.000 1.211 43 F HN -0.306 nan 8.300 nan 0.000 0.446 44 L N 1.429 122.743 121.223 0.151 0.000 2.354 44 L HA 0.733 5.077 4.340 0.007 0.000 0.269 44 L C 0.077 176.952 176.870 0.009 0.000 1.005 44 L CA -0.560 54.316 54.840 0.059 0.000 0.819 44 L CB 2.112 44.174 42.059 0.006 0.000 1.311 44 L HN 0.599 nan 8.230 nan 0.000 0.423 45 T N 1.358 115.907 114.554 -0.009 0.000 2.925 45 T HA 0.771 5.125 4.350 0.007 0.000 0.285 45 T C -0.859 173.774 174.700 -0.112 0.000 1.021 45 T CA -0.529 61.566 62.100 -0.007 0.000 1.042 45 T CB 1.165 70.082 68.868 0.082 0.000 1.037 45 T HN 0.544 nan 8.240 nan 0.000 0.481 46 V N 1.598 121.464 119.914 -0.080 0.000 2.769 46 V HA 0.822 4.946 4.120 0.007 0.000 0.312 46 V C -1.029 175.123 176.094 0.097 0.000 1.061 46 V CA -0.787 61.479 62.300 -0.057 0.000 0.931 46 V CB 2.100 33.881 31.823 -0.071 0.000 1.010 46 V HN 0.926 nan 8.190 nan 0.000 0.433 47 D N 3.185 123.656 120.400 0.119 0.000 2.655 47 D HA 0.378 5.022 4.640 0.007 0.000 0.229 47 D C -2.464 173.946 176.300 0.182 0.000 1.229 47 D CA -1.058 53.023 54.000 0.135 0.000 0.807 47 D CB 2.965 43.841 40.800 0.128 0.000 1.514 47 D HN 0.242 nan 8.370 nan 0.000 0.444 48 P HA -0.166 nan 4.420 nan 0.000 0.218 48 P C 1.484 178.928 177.300 0.240 0.000 1.148 48 P CA 1.212 64.514 63.100 0.337 0.000 0.822 48 P CB -0.154 31.798 31.700 0.420 0.000 0.784 49 Y N -1.506 118.904 120.300 0.184 0.000 2.315 49 Y HA -0.131 4.422 4.550 0.006 0.000 0.288 49 Y C 1.951 177.902 175.900 0.085 0.000 1.154 49 Y CA 0.950 59.079 58.100 0.049 0.000 1.229 49 Y CB -1.725 36.783 38.460 0.079 0.000 0.980 49 Y HN -0.119 nan 8.280 nan 0.000 0.540 50 M N 0.159 119.516 119.600 -0.405 0.000 2.213 50 M HA -0.133 4.351 4.480 0.007 0.000 0.263 50 M C 2.303 178.692 176.300 0.147 0.000 1.062 50 M CA 1.886 57.043 55.300 -0.238 0.000 1.105 50 M CB -0.256 32.087 32.600 -0.428 0.000 1.385 50 M HN 0.212 nan 8.290 nan 0.000 0.417 51 R N 0.585 121.295 120.500 0.350 0.000 2.096 51 R HA -0.074 4.271 4.340 0.007 0.000 0.235 51 R C 1.591 178.013 176.300 0.204 0.000 1.127 51 R CA 1.541 57.870 56.100 0.380 0.000 0.968 51 R CB -0.784 29.670 30.300 0.256 0.000 0.861 51 R HN 0.240 nan 8.270 nan 0.000 0.440 52 V N 0.209 120.131 119.914 0.013 0.000 2.379 52 V HA 0.017 4.141 4.120 0.007 0.000 0.243 52 V C 2.270 178.393 176.094 0.049 0.000 1.035 52 V CA 1.610 63.876 62.300 -0.056 0.000 1.035 52 V CB -0.739 30.924 31.823 -0.268 0.000 0.673 52 V HN 0.474 nan 8.190 nan 0.000 0.457 53 A N 0.186 123.069 122.820 0.104 0.000 2.015 53 A HA 0.003 4.327 4.320 0.007 0.000 0.219 53 A C 2.367 180.007 177.584 0.092 0.000 1.163 53 A CA 1.577 53.688 52.037 0.123 0.000 0.646 53 A CB -0.657 18.486 19.000 0.237 0.000 0.806 53 A HN 0.553 nan 8.150 nan 0.000 0.448 54 A N 0.363 123.249 122.820 0.110 0.000 2.032 54 A HA -0.217 4.107 4.320 0.007 0.000 0.221 54 A C 1.982 179.615 177.584 0.082 0.000 1.165 54 A CA 1.874 53.944 52.037 0.054 0.000 0.645 54 A CB -0.472 18.598 19.000 0.117 0.000 0.807 54 A HN 0.603 nan 8.150 nan 0.000 0.453 55 K N -0.928 119.531 120.400 0.098 0.000 2.211 55 K HA -0.138 4.186 4.320 0.007 0.000 0.204 55 K C 2.013 178.624 176.600 0.018 0.000 1.047 55 K CA 1.476 57.778 56.287 0.025 0.000 0.935 55 K CB -0.119 32.364 32.500 -0.028 0.000 0.728 55 K HN 0.303 nan 8.250 nan 0.000 0.452 56 R N 0.567 121.091 120.500 0.040 0.000 2.236 56 R HA 0.121 4.465 4.340 0.007 0.000 0.208 56 R C 0.437 176.764 176.300 0.045 0.000 1.036 56 R CA 0.230 56.346 56.100 0.026 0.000 1.001 56 R CB -0.071 30.240 30.300 0.018 0.000 0.896 56 R HN 0.055 nan 8.270 nan 0.000 0.464 57 L N 1.237 122.497 121.223 0.062 0.000 2.452 57 L HA 0.081 4.426 4.340 0.007 0.000 0.267 57 L C 0.536 177.426 176.870 0.033 0.000 1.188 57 L CA -0.048 54.792 54.840 0.001 0.000 0.821 57 L CB 0.350 42.346 42.059 -0.105 0.000 1.102 57 L HN -0.017 nan 8.230 nan 0.000 0.470 58 K N 1.694 122.080 120.400 -0.023 0.000 2.118 58 K HA 0.258 4.582 4.320 0.007 0.000 0.264 58 K C -0.383 176.137 176.600 -0.132 0.000 1.000 58 K CA -0.518 55.754 56.287 -0.025 0.000 0.929 58 K CB 0.971 33.459 32.500 -0.021 0.000 1.021 58 K HN 0.491 nan 8.250 nan 0.000 0.463 59 E N -0.028 120.080 120.200 -0.153 0.000 2.376 59 E HA 0.120 4.474 4.350 0.007 0.000 0.266 59 E C 0.760 177.281 176.600 -0.132 0.000 1.009 59 E CA 0.555 56.824 56.400 -0.218 0.000 0.902 59 E CB 0.280 29.872 29.700 -0.181 0.000 0.972 59 E HN 0.860 nan 8.360 nan 0.000 0.439 60 G N 3.334 112.055 108.800 -0.131 0.000 2.254 60 G HA2 -0.204 3.760 3.960 0.007 0.000 0.225 60 G HA3 -0.204 3.760 3.960 0.007 0.000 0.225 60 G C -0.010 174.852 174.900 -0.064 0.000 1.003 60 G CA -0.190 44.866 45.100 -0.074 0.000 0.622 60 G HN 0.554 nan 8.290 nan 0.000 0.507 61 D N 1.748 122.093 120.400 -0.091 0.000 2.362 61 D HA 0.471 5.115 4.640 0.007 0.000 0.242 61 D C 0.880 177.135 176.300 -0.075 0.000 1.132 61 D CA 0.580 54.536 54.000 -0.072 0.000 0.907 61 D CB 0.682 41.433 40.800 -0.083 0.000 1.195 61 D HN 0.134 nan 8.370 nan 0.000 0.429 62 T N 2.479 117.009 114.554 -0.039 0.000 2.916 62 T HA 0.059 4.413 4.350 0.007 0.000 0.303 62 T C 0.845 175.465 174.700 -0.133 0.000 1.025 62 T CA -0.479 61.606 62.100 -0.025 0.000 1.142 62 T CB 0.294 69.185 68.868 0.039 0.000 0.947 62 T HN 0.080 nan 8.240 nan 0.000 0.544 63 M N 4.317 123.736 119.600 -0.300 0.000 2.239 63 M HA 0.144 4.628 4.480 0.007 0.000 0.348 63 M C 0.568 176.608 176.300 -0.432 0.000 1.239 63 M CA -0.229 54.661 55.300 -0.683 0.000 1.114 63 M CB 0.285 31.799 32.600 -1.810 0.000 1.641 63 M HN 0.618 nan 8.290 nan 0.000 0.453 64 M N 1.778 121.248 119.600 -0.216 0.000 2.241 64 M HA 0.753 5.237 4.480 0.007 0.000 0.335 64 M C -0.029 176.446 176.300 0.292 0.000 1.122 64 M CA -0.127 55.220 55.300 0.078 0.000 1.164 64 M CB 0.400 33.086 32.600 0.143 0.000 1.459 64 M HN 0.686 nan 8.290 nan 0.000 0.461 65 G N 1.477 110.497 108.800 0.366 0.000 2.325 65 G HA2 0.246 4.211 3.960 0.007 0.000 0.297 65 G HA3 0.246 4.211 3.960 0.007 0.000 0.297 65 G C -2.300 172.778 174.900 0.297 0.000 1.448 65 G CA -0.850 44.492 45.100 0.405 0.000 0.838 65 G HN 1.024 nan 8.290 nan 0.000 0.579 66 Q N -0.603 119.352 119.800 0.258 0.000 2.205 66 Q HA 0.689 5.033 4.340 0.007 0.000 0.249 66 Q C -0.230 175.853 176.000 0.138 0.000 0.948 66 Q CA -0.630 55.283 55.803 0.184 0.000 0.895 66 Q CB 1.290 30.142 28.738 0.190 0.000 1.249 66 Q HN 0.712 nan 8.270 nan 0.000 0.458 67 Q N -0.138 119.726 119.800 0.107 0.000 2.418 67 Q HA 0.543 4.887 4.340 0.007 0.000 0.282 67 Q C -1.478 174.559 176.000 0.062 0.000 1.044 67 Q CA -0.999 54.856 55.803 0.087 0.000 0.813 67 Q CB 1.600 30.384 28.738 0.078 0.000 1.428 67 Q HN 0.375 nan 8.270 nan 0.000 0.402 68 V N 1.202 121.162 119.914 0.076 0.000 2.488 68 V HA 0.684 4.808 4.120 0.007 0.000 0.277 68 V C -0.140 175.969 176.094 0.024 0.000 1.046 68 V CA 0.130 62.456 62.300 0.043 0.000 0.986 68 V CB 0.460 32.328 31.823 0.076 0.000 0.989 68 V HN 0.844 nan 8.190 nan 0.000 0.475 69 A N 5.003 127.812 122.820 -0.018 0.000 2.469 69 A HA 0.834 5.158 4.320 0.007 0.000 0.299 69 A C -0.660 176.892 177.584 -0.054 0.000 1.098 69 A CA -0.938 51.071 52.037 -0.048 0.000 0.737 69 A CB 1.691 20.662 19.000 -0.048 0.000 1.312 69 A HN 0.742 nan 8.150 nan 0.000 0.414 70 K N 1.104 121.464 120.400 -0.067 0.000 2.206 70 K HA 0.574 4.898 4.320 0.007 0.000 0.264 70 K C -1.142 175.431 176.600 -0.046 0.000 0.967 70 K CA -0.475 55.779 56.287 -0.055 0.000 0.844 70 K CB 1.523 33.989 32.500 -0.057 0.000 1.099 70 K HN 0.433 nan 8.250 nan 0.000 0.441 71 V N 5.871 125.766 119.914 -0.032 0.000 2.479 71 V HA -0.018 4.107 4.120 0.007 0.000 0.281 71 V C 0.997 177.082 176.094 -0.015 0.000 1.031 71 V CA 0.145 62.433 62.300 -0.020 0.000 1.038 71 V CB 0.850 32.664 31.823 -0.015 0.000 0.981 71 V HN 0.783 nan 8.190 nan 0.000 0.478 72 V N 1.429 121.340 119.914 -0.006 0.000 3.635 72 V HA 0.463 4.587 4.120 0.007 0.000 0.266 72 V C 0.500 176.597 176.094 0.006 0.000 1.316 72 V CA 0.301 62.602 62.300 0.002 0.000 1.060 72 V CB 0.221 32.053 31.823 0.016 0.000 0.820 72 V HN 0.776 nan 8.190 nan 0.000 0.447 73 E N 0.218 120.422 120.200 0.006 0.000 2.308 73 E HA 0.618 4.972 4.350 0.007 0.000 0.275 73 E C -1.578 175.022 176.600 0.001 0.000 0.890 73 E CA -0.236 56.165 56.400 0.003 0.000 0.754 73 E CB 2.423 32.125 29.700 0.003 0.000 1.207 73 E HN 0.272 nan 8.360 nan 0.000 0.426 74 S N 3.083 118.782 115.700 -0.001 0.000 2.614 74 S HA 0.369 4.843 4.470 0.007 0.000 0.288 74 S C -0.802 173.796 174.600 -0.002 0.000 1.137 74 S CA -0.643 57.556 58.200 -0.002 0.000 0.992 74 S CB 0.827 64.026 63.200 -0.003 0.000 1.026 74 S HN 0.464 nan 8.310 nan 0.000 0.486 75 K N 3.320 123.718 120.400 -0.002 0.000 2.965 75 K HA 0.286 4.610 4.320 0.007 0.000 0.216 75 K C -0.426 176.173 176.600 -0.002 0.000 1.164 75 K CA -0.309 55.977 56.287 -0.002 0.000 1.153 75 K CB 0.111 32.610 32.500 -0.003 0.000 1.045 75 K HN 0.408 nan 8.250 nan 0.000 0.460 76 N N 0.922 119.621 118.700 -0.002 0.000 2.571 76 N HA 0.002 4.747 4.740 0.007 0.000 0.286 76 N C 0.662 176.171 175.510 -0.002 0.000 1.138 76 N CA -0.187 52.862 53.050 -0.002 0.000 0.859 76 N CB 1.725 40.211 38.487 -0.002 0.000 1.414 76 N HN -0.060 nan 8.380 nan 0.000 0.529 77 V N 1.554 121.467 119.914 -0.001 0.000 2.720 77 V HA -0.063 4.061 4.120 0.007 0.000 0.256 77 V C 2.027 178.120 176.094 -0.001 0.000 1.082 77 V CA 1.944 64.243 62.300 -0.001 0.000 1.101 77 V CB -1.061 30.762 31.823 -0.000 0.000 0.693 77 V HN 0.567 nan 8.190 nan 0.000 0.479 78 A N 0.164 122.983 122.820 -0.001 0.000 2.119 78 A HA 0.285 4.609 4.320 0.007 0.000 0.217 78 A C 1.418 179.001 177.584 -0.002 0.000 1.153 78 A CA 1.003 53.040 52.037 -0.000 0.000 0.692 78 A CB -0.405 18.595 19.000 -0.000 0.000 0.799 78 A HN 0.605 nan 8.150 nan 0.000 0.458 79 L N 1.274 122.496 121.223 -0.003 0.000 2.488 79 L HA 0.285 4.629 4.340 0.007 0.000 0.250 79 L C -2.638 174.229 176.870 -0.005 0.000 1.280 79 L CA -1.873 52.964 54.840 -0.005 0.000 0.929 79 L CB 1.758 43.814 42.059 -0.006 0.000 1.200 79 L HN 0.056 nan 8.230 nan 0.000 0.495 80 P HA 0.054 nan 4.420 nan 0.000 0.274 80 P C -0.382 176.915 177.300 -0.006 0.000 1.246 80 P CA -0.425 62.672 63.100 -0.004 0.000 0.795 80 P CB 0.843 32.541 31.700 -0.003 0.000 1.006 81 K N 0.393 120.790 120.400 -0.005 0.000 2.569 81 K HA 0.051 4.375 4.320 0.007 0.000 0.280 81 K C 1.377 177.972 176.600 -0.008 0.000 0.984 81 K CA 1.718 58.002 56.287 -0.006 0.000 1.064 81 K CB -0.697 31.800 32.500 -0.004 0.000 0.866 81 K HN 0.876 nan 8.250 nan 0.000 0.492 82 G N 2.223 111.016 108.800 -0.011 0.000 2.225 82 G HA2 -0.275 3.689 3.960 0.007 0.000 0.254 82 G HA3 -0.275 3.689 3.960 0.007 0.000 0.254 82 G C 0.245 175.134 174.900 -0.018 0.000 0.988 82 G CA 0.376 45.468 45.100 -0.013 0.000 0.625 82 G HN 0.614 nan 8.290 nan 0.000 0.527 83 T N 2.895 117.438 114.554 -0.018 0.000 2.867 83 T HA 0.417 4.771 4.350 0.007 0.000 0.297 83 T C 0.727 175.405 174.700 -0.037 0.000 0.989 83 T CA 0.258 62.343 62.100 -0.024 0.000 1.159 83 T CB 0.899 69.755 68.868 -0.019 0.000 0.928 83 T HN 0.243 nan 8.240 nan 0.000 0.538 84 I N 5.161 125.699 120.570 -0.053 0.000 2.342 84 I HA 0.414 4.588 4.170 0.007 0.000 0.291 84 I C 0.496 176.563 176.117 -0.084 0.000 1.010 84 I CA -0.607 60.647 61.300 -0.077 0.000 1.308 84 I CB 0.537 38.467 38.000 -0.117 0.000 1.400 84 I HN 0.414 nan 8.210 nan 0.000 0.488 85 V N 5.209 125.080 119.914 -0.072 0.000 3.078 85 V HA 0.616 4.740 4.120 0.007 0.000 0.311 85 V C -0.580 175.482 176.094 -0.054 0.000 1.138 85 V CA -1.061 61.203 62.300 -0.060 0.000 1.007 85 V CB 2.364 34.167 31.823 -0.033 0.000 1.045 85 V HN 0.474 nan 8.190 nan 0.000 0.432 86 L N 2.859 124.057 121.223 -0.041 0.000 2.326 86 L HA 0.858 5.202 4.340 0.007 0.000 0.278 86 L C 0.405 177.280 176.870 0.009 0.000 1.092 86 L CA 0.095 54.929 54.840 -0.010 0.000 0.810 86 L CB 1.310 43.370 42.059 0.002 0.000 1.153 86 L HN 1.104 nan 8.230 nan 0.000 0.439 87 A N 1.916 124.752 122.820 0.027 0.000 2.572 87 A HA 0.717 5.041 4.320 0.007 0.000 0.295 87 A C -0.601 177.021 177.584 0.063 0.000 1.072 87 A CA -0.471 51.586 52.037 0.034 0.000 0.691 87 A CB 1.850 20.864 19.000 0.024 0.000 1.291 87 A HN 0.496 nan 8.150 nan 0.000 0.404 88 S N 2.293 118.032 115.700 0.066 0.000 2.139 88 S HA 0.345 4.819 4.470 0.007 0.000 0.183 88 S C -1.958 172.702 174.600 0.100 0.000 1.473 88 S CA -0.588 57.672 58.200 0.099 0.000 1.263 88 S CB 0.408 63.662 63.200 0.090 0.000 1.170 88 S HN 0.651 nan 8.310 nan 0.000 0.430 89 P HA 0.272 nan 4.420 nan 0.000 0.255 89 P C 0.832 178.222 177.300 0.149 0.000 1.248 89 P CA 0.386 63.548 63.100 0.102 0.000 0.807 89 P CB 0.052 31.803 31.700 0.084 0.000 1.150 90 G N 0.312 109.240 108.800 0.214 0.000 2.526 90 G HA2 -0.148 3.816 3.960 0.007 0.000 0.250 90 G HA3 -0.148 3.816 3.960 0.007 0.000 0.250 90 G C -1.525 173.667 174.900 0.486 0.000 1.289 90 G CA -0.777 44.512 45.100 0.314 0.000 0.947 90 G HN -0.026 nan 8.290 nan 0.000 0.517 91 W N 1.445 122.864 121.300 0.198 0.000 2.290 91 W HA 0.646 5.310 4.660 0.006 0.000 0.408 91 W C 0.822 177.632 176.519 0.485 0.000 0.966 91 W CA -0.032 57.508 57.345 0.324 0.000 1.579 91 W CB -0.059 29.566 29.460 0.275 0.000 1.662 91 W HN 0.700 nan 8.180 nan 0.000 0.341 92 T N -0.040 114.863 114.554 0.582 0.000 2.894 92 T HA 0.293 4.647 4.350 0.007 0.000 0.309 92 T C 1.144 175.807 174.700 -0.062 0.000 1.208 92 T CA -0.019 62.250 62.100 0.283 0.000 1.016 92 T CB 1.293 70.264 68.868 0.172 0.000 1.192 92 T HN 0.226 nan 8.240 nan 0.000 0.491 93 T N 0.303 114.606 114.554 -0.417 0.000 3.009 93 T HA 0.230 4.584 4.350 0.007 0.000 0.258 93 T C 0.358 174.796 174.700 -0.436 0.000 1.063 93 T CA 0.778 62.573 62.100 -0.509 0.000 1.139 93 T CB -0.238 68.308 68.868 -0.536 0.000 0.890 93 T HN 0.670 nan 8.240 nan 0.000 0.471 94 H N 0.489 119.464 119.070 -0.158 0.000 2.894 94 H HA 0.700 5.260 4.556 0.007 0.000 0.367 94 H C -0.771 174.526 175.328 -0.052 0.000 1.144 94 H CA -0.450 55.541 56.048 -0.095 0.000 1.180 94 H CB 2.198 31.901 29.762 -0.099 0.000 1.758 94 H HN 0.390 nan 8.280 nan 0.000 0.541 95 S N 1.567 117.309 115.700 0.071 0.000 2.565 95 S HA 0.607 5.081 4.470 0.007 0.000 0.269 95 S C -1.375 173.246 174.600 0.034 0.000 1.153 95 S CA -0.945 57.283 58.200 0.047 0.000 0.835 95 S CB 1.173 64.396 63.200 0.038 0.000 1.122 95 S HN 0.473 nan 8.310 nan 0.000 0.462 96 I N 2.032 122.617 120.570 0.026 0.000 2.377 96 I HA 0.612 4.786 4.170 0.007 0.000 0.293 96 I C 0.045 176.171 176.117 0.014 0.000 0.987 96 I CA -0.359 60.951 61.300 0.017 0.000 1.185 96 I CB 1.905 39.912 38.000 0.012 0.000 1.341 96 I HN 0.758 nan 8.210 nan 0.000 0.455 97 S N 2.986 118.692 115.700 0.009 0.000 2.542 97 S HA 0.290 4.764 4.470 0.007 0.000 0.293 97 S C 0.086 174.688 174.600 0.004 0.000 1.089 97 S CA -0.783 57.421 58.200 0.007 0.000 0.961 97 S CB 1.407 64.611 63.200 0.006 0.000 1.062 97 S HN 0.701 nan 8.310 nan 0.000 0.483 98 D N 1.888 122.289 120.400 0.002 0.000 2.328 98 D HA 0.229 4.873 4.640 0.007 0.000 0.226 98 D C 1.398 177.698 176.300 -0.000 0.000 1.066 98 D CA 0.725 54.725 54.000 0.000 0.000 0.861 98 D CB -0.412 40.388 40.800 -0.000 0.000 0.912 98 D HN 1.030 nan 8.370 nan 0.000 0.521 99 G N 0.706 109.506 108.800 -0.000 0.000 2.253 99 G HA2 -0.393 3.571 3.960 0.007 0.000 0.251 99 G HA3 -0.393 3.571 3.960 0.007 0.000 0.251 99 G C 1.240 176.139 174.900 -0.001 0.000 0.998 99 G CA 0.404 45.503 45.100 -0.001 0.000 0.621 99 G HN 0.419 nan 8.290 nan 0.000 0.524 100 K N 0.614 121.013 120.400 -0.002 0.000 2.228 100 K HA 0.020 4.344 4.320 0.007 0.000 0.202 100 K C 1.420 178.018 176.600 -0.004 0.000 1.051 100 K CA 1.341 57.626 56.287 -0.003 0.000 0.960 100 K CB -0.035 32.462 32.500 -0.004 0.000 0.743 100 K HN 0.619 nan 8.250 nan 0.000 0.458 101 D N 0.291 120.689 120.400 -0.003 0.000 2.395 101 D HA 0.058 4.703 4.640 0.007 0.000 0.226 101 D C 0.238 176.538 176.300 -0.000 0.000 1.146 101 D CA -0.005 53.992 54.000 -0.004 0.000 0.830 101 D CB -0.213 40.585 40.800 -0.003 0.000 0.958 101 D HN 0.015 nan 8.370 nan 0.000 0.501 102 L N -0.368 120.855 121.223 0.001 0.000 2.319 102 L HA 0.556 4.900 4.340 0.007 0.000 0.267 102 L C -0.111 176.761 176.870 0.002 0.000 1.011 102 L CA -1.033 53.808 54.840 0.001 0.000 0.818 102 L CB 2.356 44.413 42.059 -0.002 0.000 1.316 102 L HN -0.056 nan 8.230 nan 0.000 0.432 103 E N 1.866 122.067 120.200 0.001 0.000 2.241 103 E HA 0.305 4.659 4.350 0.007 0.000 0.263 103 E C -1.318 175.273 176.600 -0.015 0.000 0.882 103 E CA -0.712 55.689 56.400 0.002 0.000 0.769 103 E CB 1.739 31.449 29.700 0.017 0.000 1.185 103 E HN 0.441 nan 8.360 nan 0.000 0.415 104 K N 3.403 123.795 120.400 -0.014 0.000 2.258 104 K HA 0.276 4.600 4.320 0.007 0.000 0.264 104 K C 0.301 176.880 176.600 -0.034 0.000 1.007 104 K CA -0.351 55.918 56.287 -0.030 0.000 0.941 104 K CB 0.796 33.287 32.500 -0.014 0.000 0.966 104 K HN 0.440 nan 8.250 nan 0.000 0.480 105 L N 2.656 123.830 121.223 -0.082 0.000 2.472 105 L HA 0.132 4.476 4.340 0.007 0.000 0.260 105 L C 0.617 177.520 176.870 0.056 0.000 1.209 105 L CA -0.541 54.248 54.840 -0.085 0.000 0.817 105 L CB -0.004 41.850 42.059 -0.341 0.000 1.106 105 L HN 0.454 nan 8.230 nan 0.000 0.479 106 L N 1.149 122.485 121.223 0.189 0.000 2.615 106 L HA -0.107 4.237 4.340 0.007 0.000 0.284 106 L C 1.635 178.611 176.870 0.177 0.000 1.237 106 L CA 0.016 54.970 54.840 0.191 0.000 0.905 106 L CB 0.088 42.284 42.059 0.228 0.000 1.149 106 L HN 0.760 nan 8.230 nan 0.000 0.499 107 T N 0.790 115.405 114.554 0.102 0.000 2.699 107 T HA -0.187 4.167 4.350 0.007 0.000 0.268 107 T C 1.368 176.127 174.700 0.099 0.000 1.036 107 T CA 1.819 63.968 62.100 0.082 0.000 1.147 107 T CB -0.182 68.715 68.868 0.048 0.000 0.862 107 T HN 0.780 nan 8.240 nan 0.000 0.446 108 E N 0.519 120.771 120.200 0.085 0.000 2.365 108 E HA -0.071 4.283 4.350 0.007 0.000 0.188 108 E C -0.049 176.592 176.600 0.068 0.000 1.102 108 E CA -0.308 56.124 56.400 0.053 0.000 0.927 108 E CB -0.331 29.369 29.700 0.001 0.000 1.073 108 E HN 0.577 nan 8.360 nan 0.000 0.467 109 W N 3.691 124.978 121.300 -0.022 0.000 2.529 109 W HA 0.207 4.871 4.660 0.006 0.000 0.319 109 W C -2.345 174.162 176.519 -0.020 0.000 1.362 109 W CA -1.872 55.457 57.345 -0.027 0.000 1.348 109 W CB 0.566 30.010 29.460 -0.027 0.000 1.403 109 W HN 0.038 nan 8.180 nan 0.000 0.519 110 P HA 0.205 nan 4.420 nan 0.000 0.277 110 P C 0.496 177.858 177.300 0.105 0.000 1.240 110 P CA 0.288 63.373 63.100 -0.025 0.000 0.798 110 P CB 0.609 32.235 31.700 -0.123 0.000 0.979 111 D N -0.381 120.080 120.400 0.103 0.000 2.312 111 D HA -0.115 4.529 4.640 0.007 0.000 0.211 111 D C 1.393 177.755 176.300 0.103 0.000 0.964 111 D CA 1.639 55.714 54.000 0.124 0.000 0.877 111 D CB -0.810 40.042 40.800 0.087 0.000 0.924 111 D HN 0.581 nan 8.370 nan 0.000 0.515 112 T N -1.853 112.736 114.554 0.059 0.000 3.113 112 T HA 0.236 4.590 4.350 0.007 0.000 0.256 112 T C 0.927 175.663 174.700 0.060 0.000 1.131 112 T CA 0.290 62.423 62.100 0.056 0.000 1.074 112 T CB -0.762 68.127 68.868 0.035 0.000 0.944 112 T HN 0.730 nan 8.240 nan 0.000 0.516 113 I N -0.940 119.642 120.570 0.020 0.000 2.441 113 I HA 0.639 4.813 4.170 0.007 0.000 0.295 113 I C -3.039 173.138 176.117 0.099 0.000 0.994 113 I CA -3.396 57.882 61.300 -0.037 0.000 1.144 113 I CB 1.615 39.443 38.000 -0.286 0.000 1.314 113 I HN -0.282 nan 8.210 nan 0.000 0.445 114 P HA 0.103 nan 4.420 nan 0.000 0.264 114 P C 0.748 178.084 177.300 0.059 0.000 1.183 114 P CA -0.055 63.029 63.100 -0.027 0.000 0.763 114 P CB 0.688 32.282 31.700 -0.175 0.000 0.807 115 L N 1.965 123.167 121.223 -0.035 0.000 2.187 115 L HA -0.225 4.119 4.340 0.007 0.000 0.213 115 L C 2.232 178.916 176.870 -0.310 0.000 1.100 115 L CA 1.974 56.693 54.840 -0.203 0.000 0.765 115 L CB -0.889 41.089 42.059 -0.134 0.000 0.904 115 L HN 0.444 nan 8.230 nan 0.000 0.437 116 S N -0.354 114.997 115.700 -0.582 0.000 2.474 116 S HA -0.096 4.378 4.470 0.007 0.000 0.235 116 S C 1.842 176.322 174.600 -0.200 0.000 0.997 116 S CA 0.556 58.426 58.200 -0.550 0.000 0.949 116 S CB -0.519 62.116 63.200 -0.942 0.000 0.766 116 S HN 0.394 nan 8.310 nan 0.000 0.517 117 L N 0.933 122.105 121.223 -0.086 0.000 2.349 117 L HA -0.068 4.277 4.340 0.007 0.000 0.220 117 L C 2.867 179.844 176.870 0.179 0.000 1.130 117 L CA 1.178 56.040 54.840 0.037 0.000 0.791 117 L CB -0.992 41.062 42.059 -0.007 0.000 0.918 117 L HN 0.511 nan 8.230 nan 0.000 0.444 118 A N -0.326 122.574 122.820 0.133 0.000 2.168 118 A HA -0.007 4.317 4.320 0.007 0.000 0.215 118 A C 1.971 179.582 177.584 0.045 0.000 1.152 118 A CA 0.746 52.813 52.037 0.050 0.000 0.716 118 A CB -0.250 18.583 19.000 -0.278 0.000 0.794 118 A HN 0.444 nan 8.150 nan 0.000 0.465 119 L N -1.925 119.320 121.223 0.037 0.000 2.640 119 L HA 0.305 4.649 4.340 0.007 0.000 0.230 119 L C 1.471 178.393 176.870 0.088 0.000 1.123 119 L CA 0.263 55.144 54.840 0.068 0.000 0.900 119 L CB 0.299 42.392 42.059 0.055 0.000 1.146 119 L HN 0.446 nan 8.230 nan 0.000 0.484 120 G N -1.230 107.619 108.800 0.082 0.000 3.420 120 G HA2 0.049 4.013 3.960 0.007 0.000 0.183 120 G HA3 0.049 4.013 3.960 0.007 0.000 0.183 120 G C 0.701 175.656 174.900 0.091 0.000 1.315 120 G CA 0.476 45.627 45.100 0.086 0.000 0.958 120 G HN -0.148 nan 8.290 nan 0.000 0.745 121 T N 0.783 115.385 114.554 0.080 0.000 2.759 121 T HA -0.045 4.309 4.350 0.007 0.000 0.269 121 T C 1.368 176.110 174.700 0.069 0.000 1.042 121 T CA 1.436 63.586 62.100 0.084 0.000 1.140 121 T CB -0.141 68.782 68.868 0.092 0.000 0.864 121 T HN 0.119 nan 8.240 nan 0.000 0.455 122 V N 1.290 121.249 119.914 0.075 0.000 2.776 122 V HA 0.657 4.781 4.120 0.007 0.000 0.332 122 V C 0.669 176.856 176.094 0.156 0.000 1.201 122 V CA -0.129 62.225 62.300 0.090 0.000 1.401 122 V CB -0.071 31.785 31.823 0.054 0.000 1.552 122 V HN 0.523 nan 8.190 nan 0.000 0.605 123 G N -0.494 108.374 108.800 0.113 0.000 2.588 123 G HA2 0.321 4.285 3.960 0.007 0.000 0.281 123 G HA3 0.321 4.285 3.960 0.007 0.000 0.281 123 G C 0.353 175.326 174.900 0.121 0.000 1.223 123 G CA 0.011 45.184 45.100 0.121 0.000 0.871 123 G HN -0.112 nan 8.290 nan 0.000 0.492 124 M N 0.578 120.262 119.600 0.142 0.000 2.073 124 M HA -0.034 4.451 4.480 0.007 0.000 0.258 124 M C -0.556 175.824 176.300 0.133 0.000 1.070 124 M CA 2.327 57.713 55.300 0.143 0.000 1.103 124 M CB -1.525 31.180 32.600 0.174 0.000 1.321 124 M HN 0.224 nan 8.290 nan 0.000 0.405 125 P HA -0.054 nan 4.420 nan 0.000 0.217 125 P C 1.415 178.797 177.300 0.137 0.000 1.150 125 P CA 2.000 65.188 63.100 0.147 0.000 0.832 125 P CB -0.569 31.214 31.700 0.138 0.000 0.787 126 G N -0.331 108.538 108.800 0.115 0.000 2.408 126 G HA2 -0.195 3.769 3.960 0.007 0.000 0.217 126 G HA3 -0.195 3.769 3.960 0.007 0.000 0.217 126 G C 1.489 176.442 174.900 0.088 0.000 1.150 126 G CA 0.405 45.565 45.100 0.100 0.000 0.776 126 G HN 0.216 nan 8.290 nan 0.000 0.542 127 L N 0.540 121.809 121.223 0.077 0.000 2.046 127 L HA -0.092 4.252 4.340 0.007 0.000 0.208 127 L C 3.184 180.174 176.870 0.200 0.000 1.077 127 L CA 1.514 56.393 54.840 0.066 0.000 0.747 127 L CB -0.781 41.379 42.059 0.169 0.000 0.896 127 L HN 0.159 nan 8.230 nan 0.000 0.432 128 T N -0.076 114.635 114.554 0.261 0.000 2.720 128 T HA -0.213 4.141 4.350 0.007 0.000 0.268 128 T C 2.003 176.967 174.700 0.440 0.000 1.037 128 T CA 1.443 63.794 62.100 0.418 0.000 1.144 128 T CB -0.258 68.830 68.868 0.367 0.000 0.864 128 T HN 0.466 nan 8.240 nan 0.000 0.444 129 A N 0.348 123.319 122.820 0.252 0.000 1.873 129 A HA -0.063 4.261 4.320 0.007 0.000 0.215 129 A C 2.091 179.706 177.584 0.050 0.000 1.186 129 A CA 1.473 53.555 52.037 0.075 0.000 0.616 129 A CB -1.047 17.923 19.000 -0.050 0.000 0.823 129 A HN 0.558 nan 8.150 nan 0.000 0.442 130 Y N -0.500 119.718 120.300 -0.137 0.000 2.070 130 Y HA -0.242 4.312 4.550 0.007 0.000 0.280 130 Y C 2.023 177.651 175.900 -0.453 0.000 1.148 130 Y CA 2.302 60.214 58.100 -0.314 0.000 1.125 130 Y CB -0.510 37.654 38.460 -0.493 0.000 0.975 130 Y HN 0.278 nan 8.280 nan 0.000 0.492 131 F N -0.200 119.685 119.950 -0.109 0.000 2.163 131 F HA 0.018 4.549 4.527 0.006 0.000 0.297 131 F C 2.649 178.086 175.800 -0.604 0.000 1.094 131 F CA 1.282 58.903 58.000 -0.633 0.000 1.290 131 F CB -1.295 36.735 39.000 -1.617 0.000 1.017 131 F HN 0.117 nan 8.300 nan 0.000 0.483 132 G N 0.031 108.622 108.800 -0.348 0.000 2.440 132 G HA2 -0.258 3.706 3.960 0.007 0.000 0.218 132 G HA3 -0.258 3.706 3.960 0.007 0.000 0.218 132 G C 1.664 176.531 174.900 -0.055 0.000 1.154 132 G CA 1.165 45.941 45.100 -0.539 0.000 0.767 132 G HN 0.322 nan 8.290 nan 0.000 0.552 133 L N -0.020 121.272 121.223 0.115 0.000 2.102 133 L HA 0.298 4.642 4.340 0.007 0.000 0.202 133 L C 2.625 179.446 176.870 -0.081 0.000 1.076 133 L CA 1.204 56.080 54.840 0.061 0.000 0.761 133 L CB -0.288 41.743 42.059 -0.046 0.000 0.921 133 L HN 0.192 nan 8.230 nan 0.000 0.444 134 L N -1.101 120.004 121.223 -0.197 0.000 2.179 134 L HA -0.012 4.333 4.340 0.007 0.000 0.208 134 L C 2.297 179.103 176.870 -0.107 0.000 1.096 134 L CA 0.849 55.561 54.840 -0.214 0.000 0.779 134 L CB -0.422 41.387 42.059 -0.417 0.000 0.922 134 L HN 0.300 nan 8.230 nan 0.000 0.443 135 E N -0.209 119.943 120.200 -0.081 0.000 2.162 135 E HA 0.003 4.357 4.350 0.007 0.000 0.193 135 E C 2.205 178.820 176.600 0.026 0.000 0.953 135 E CA 0.431 56.850 56.400 0.031 0.000 0.849 135 E CB 0.388 30.186 29.700 0.165 0.000 0.810 135 E HN 0.258 nan 8.360 nan 0.000 0.470 136 I N 1.279 121.813 120.570 -0.060 0.000 2.206 136 I HA -0.170 4.004 4.170 0.007 0.000 0.239 136 I C 2.522 178.628 176.117 -0.019 0.000 1.078 136 I CA 0.823 62.087 61.300 -0.058 0.000 1.367 136 I CB -1.296 36.564 38.000 -0.234 0.000 1.078 136 I HN 0.162 nan 8.210 nan 0.000 0.413 137 C N 0.821 120.108 119.300 -0.021 0.000 2.435 137 C HA 0.121 4.585 4.460 0.007 0.000 0.279 137 C C 1.820 176.825 174.990 0.025 0.000 1.321 137 C CA 0.669 59.705 59.018 0.030 0.000 1.752 137 C CB -1.403 26.379 27.740 0.070 0.000 1.959 137 C HN 0.795 nan 8.230 nan 0.000 0.500 138 G N 1.059 109.860 108.800 0.002 0.000 2.295 138 G HA2 -0.169 3.796 3.960 0.007 0.000 0.287 138 G HA3 -0.169 3.796 3.960 0.007 0.000 0.287 138 G C 0.085 174.981 174.900 -0.007 0.000 1.055 138 G CA 0.392 45.492 45.100 -0.000 0.000 0.922 138 G HN 1.158 nan 8.290 nan 0.000 0.503 139 V N -2.804 117.097 119.914 -0.023 0.000 2.673 139 V HA 0.544 4.668 4.120 0.007 0.000 0.303 139 V C 1.150 177.221 176.094 -0.039 0.000 1.046 139 V CA 0.359 62.642 62.300 -0.027 0.000 1.126 139 V CB 1.340 33.135 31.823 -0.047 0.000 0.934 139 V HN 0.179 nan 8.190 nan 0.000 0.487 140 K N 2.727 123.110 120.400 -0.028 0.000 2.399 140 K HA 0.406 4.730 4.320 0.007 0.000 0.196 140 K C 0.756 177.335 176.600 -0.035 0.000 1.103 140 K CA 0.845 57.116 56.287 -0.028 0.000 0.986 140 K CB 0.977 33.469 32.500 -0.014 0.000 0.952 140 K HN 1.488 nan 8.250 nan 0.000 0.541 141 G N -0.665 108.112 108.800 -0.039 0.000 2.653 141 G HA2 0.284 4.248 3.960 0.007 0.000 0.656 141 G HA3 0.284 4.248 3.960 0.007 0.000 0.656 141 G C 0.362 175.243 174.900 -0.031 0.000 1.419 141 G CA -0.031 45.043 45.100 -0.043 0.000 0.862 141 G HN 0.319 nan 8.290 nan 0.000 0.639 142 G N 0.303 109.082 108.800 -0.035 0.000 2.199 142 G HA2 -0.149 3.815 3.960 0.007 0.000 0.254 142 G HA3 -0.149 3.815 3.960 0.007 0.000 0.254 142 G C 0.329 175.217 174.900 -0.019 0.000 0.982 142 G CA 1.227 46.311 45.100 -0.027 0.000 0.632 142 G HN 1.251 nan 8.290 nan 0.000 0.529 143 E N 0.882 121.073 120.200 -0.015 0.000 2.373 143 E HA 0.532 4.886 4.350 0.007 0.000 0.263 143 E C 0.263 176.867 176.600 0.007 0.000 1.073 143 E CA 0.364 56.766 56.400 0.004 0.000 0.894 143 E CB 0.634 30.344 29.700 0.018 0.000 1.008 143 E HN 0.113 nan 8.360 nan 0.000 0.420 144 T N 1.763 116.332 114.554 0.026 0.000 2.733 144 T HA 0.350 4.704 4.350 0.007 0.000 0.294 144 T C -0.595 174.204 174.700 0.164 0.000 0.956 144 T CA -0.608 61.526 62.100 0.056 0.000 0.987 144 T CB 0.364 69.220 68.868 -0.020 0.000 0.920 144 T HN 0.098 nan 8.240 nan 0.000 0.470 145 V N 5.120 125.123 119.914 0.150 0.000 2.435 145 V HA 0.532 4.656 4.120 0.007 0.000 0.290 145 V C -0.005 176.209 176.094 0.200 0.000 1.030 145 V CA -1.038 61.361 62.300 0.165 0.000 0.881 145 V CB 1.449 33.302 31.823 0.049 0.000 0.983 145 V HN 0.843 nan 8.190 nan 0.000 0.445 146 M N 6.965 126.695 119.600 0.216 0.000 2.180 146 M HA 0.721 5.205 4.480 0.007 0.000 0.350 146 M C -1.274 175.169 176.300 0.237 0.000 1.125 146 M CA -0.374 54.998 55.300 0.121 0.000 1.031 146 M CB 1.383 33.819 32.600 -0.274 0.000 1.623 146 M HN 0.459 nan 8.290 nan 0.000 0.451 147 V N 7.085 127.092 119.914 0.155 0.000 2.577 147 V HA 0.727 4.851 4.120 0.007 0.000 0.303 147 V C -1.257 174.884 176.094 0.077 0.000 1.042 147 V CA -0.494 61.885 62.300 0.132 0.000 0.872 147 V CB 1.821 33.640 31.823 -0.008 0.000 0.998 147 V HN 1.107 nan 8.190 nan 0.000 0.423 148 N N 5.240 123.965 118.700 0.041 0.000 2.502 148 N HA 0.714 5.458 4.740 0.007 0.000 0.280 148 N C 0.340 175.777 175.510 -0.122 0.000 1.223 148 N CA -0.123 52.831 53.050 -0.160 0.000 0.966 148 N CB 1.164 39.351 38.487 -0.500 0.000 1.203 148 N HN 1.685 nan 8.380 nan 0.000 0.565 149 A N -2.012 120.705 122.820 -0.172 0.000 2.596 149 A HA -0.106 4.218 4.320 0.007 0.000 0.300 149 A C 1.307 178.884 177.584 -0.011 0.000 1.495 149 A CA 1.024 53.017 52.037 -0.072 0.000 0.769 149 A CB -2.146 16.815 19.000 -0.065 0.000 1.047 149 A HN 1.279 nan 8.150 nan 0.000 0.436 150 A N -1.074 121.750 122.820 0.007 0.000 2.167 150 A HA 0.430 4.754 4.320 0.007 0.000 0.214 150 A C 1.933 179.587 177.584 0.117 0.000 1.151 150 A CA 1.670 53.757 52.037 0.083 0.000 0.735 150 A CB -0.261 18.816 19.000 0.129 0.000 0.802 150 A HN 2.140 nan 8.150 nan 0.000 0.467 151 A N -0.678 122.179 122.820 0.061 0.000 2.430 151 A HA 0.541 4.865 4.320 0.007 0.000 0.243 151 A C 1.218 178.819 177.584 0.028 0.000 1.254 151 A CA 0.490 52.563 52.037 0.060 0.000 0.914 151 A CB -0.475 18.548 19.000 0.039 0.000 0.998 151 A HN 0.578 nan 8.150 nan 0.000 0.515 152 G N -1.974 106.842 108.800 0.026 0.000 2.588 152 G HA2 0.438 4.402 3.960 0.007 0.000 0.281 152 G HA3 0.438 4.402 3.960 0.007 0.000 0.281 152 G C 1.172 176.102 174.900 0.050 0.000 1.236 152 G CA 0.118 45.231 45.100 0.021 0.000 0.969 152 G HN 0.491 nan 8.290 nan 0.000 0.504 153 A N -0.993 121.864 122.820 0.061 0.000 1.865 153 A HA -0.033 4.291 4.320 0.007 0.000 0.217 153 A C 2.511 180.143 177.584 0.081 0.000 1.191 153 A CA 2.251 54.337 52.037 0.082 0.000 0.623 153 A CB -0.773 18.285 19.000 0.098 0.000 0.826 153 A HN 0.517 nan 8.150 nan 0.000 0.444 154 V N -0.339 119.624 119.914 0.082 0.000 2.283 154 V HA -0.083 4.041 4.120 0.007 0.000 0.243 154 V C 2.861 178.928 176.094 -0.046 0.000 1.039 154 V CA 1.843 64.180 62.300 0.062 0.000 1.016 154 V CB -1.540 30.375 31.823 0.153 0.000 0.650 154 V HN 0.601 nan 8.190 nan 0.000 0.449 155 G N 0.536 109.321 108.800 -0.025 0.000 2.442 155 G HA2 -0.279 3.685 3.960 0.007 0.000 0.219 155 G HA3 -0.279 3.685 3.960 0.007 0.000 0.219 155 G C 1.853 176.757 174.900 0.006 0.000 1.141 155 G CA 1.466 46.524 45.100 -0.071 0.000 0.763 155 G HN 0.632 nan 8.290 nan 0.000 0.554 156 S N 0.181 115.932 115.700 0.085 0.000 2.402 156 S HA -0.054 4.420 4.470 0.007 0.000 0.229 156 S C 2.238 176.941 174.600 0.171 0.000 1.021 156 S CA 1.281 59.593 58.200 0.186 0.000 0.974 156 S CB -0.299 62.997 63.200 0.160 0.000 0.800 156 S HN 0.120 nan 8.310 nan 0.000 0.484 157 V N 1.674 121.629 119.914 0.069 0.000 2.379 157 V HA -0.081 4.044 4.120 0.007 0.000 0.245 157 V C 2.628 178.683 176.094 -0.065 0.000 1.044 157 V CA 1.231 63.555 62.300 0.040 0.000 1.036 157 V CB -0.832 31.024 31.823 0.054 0.000 0.664 157 V HN 0.410 nan 8.190 nan 0.000 0.453 158 V N 1.334 121.125 119.914 -0.205 0.000 2.250 158 V HA -0.289 3.835 4.120 0.007 0.000 0.250 158 V C 2.679 178.595 176.094 -0.296 0.000 1.060 158 V CA 2.551 64.629 62.300 -0.371 0.000 1.030 158 V CB -1.535 29.838 31.823 -0.748 0.000 0.643 158 V HN 0.610 nan 8.190 nan 0.000 0.445 159 G N -1.482 107.158 108.800 -0.266 0.000 2.446 159 G HA2 -0.283 3.681 3.960 0.007 0.000 0.217 159 G HA3 -0.283 3.681 3.960 0.007 0.000 0.217 159 G C 1.503 176.120 174.900 -0.471 0.000 1.168 159 G CA 0.923 45.665 45.100 -0.596 0.000 0.771 159 G HN 0.574 nan 8.290 nan 0.000 0.551 160 Q N -0.340 119.446 119.800 -0.024 0.000 2.119 160 Q HA 0.084 4.428 4.340 0.007 0.000 0.201 160 Q C 2.641 178.532 176.000 -0.181 0.000 0.972 160 Q CA 0.676 56.489 55.803 0.018 0.000 0.847 160 Q CB -0.129 28.673 28.738 0.108 0.000 0.903 160 Q HN 0.517 nan 8.270 nan 0.000 0.433 161 I N 0.664 121.100 120.570 -0.223 0.000 2.286 161 I HA -0.274 3.900 4.170 0.007 0.000 0.248 161 I C 2.385 178.297 176.117 -0.342 0.000 1.115 161 I CA 0.915 61.999 61.300 -0.360 0.000 1.392 161 I CB -0.358 37.471 38.000 -0.285 0.000 1.065 161 I HN 0.162 nan 8.210 nan 0.000 0.418 162 A N 0.660 123.307 122.820 -0.289 0.000 1.898 162 A HA -0.178 4.146 4.320 0.007 0.000 0.216 162 A C 2.291 179.731 177.584 -0.241 0.000 1.181 162 A CA 1.347 53.230 52.037 -0.256 0.000 0.620 162 A CB -0.304 18.543 19.000 -0.256 0.000 0.819 162 A HN 0.174 nan 8.150 nan 0.000 0.442 163 K N 0.011 120.258 120.400 -0.255 0.000 2.063 163 K HA -0.159 4.165 4.320 0.007 0.000 0.208 163 K C 1.869 178.359 176.600 -0.183 0.000 1.048 163 K CA 1.702 57.878 56.287 -0.186 0.000 0.928 163 K CB -0.925 31.502 32.500 -0.123 0.000 0.713 163 K HN 0.666 nan 8.250 nan 0.000 0.442 164 L N -0.676 120.396 121.223 -0.252 0.000 2.376 164 L HA 0.060 4.404 4.340 0.007 0.000 0.219 164 L C 1.362 178.077 176.870 -0.258 0.000 1.133 164 L CA 1.497 56.164 54.840 -0.288 0.000 0.816 164 L CB -0.259 41.523 42.059 -0.462 0.000 0.933 164 L HN -0.191 nan 8.230 nan 0.000 0.449 165 K N 1.135 121.387 120.400 -0.246 0.000 2.444 165 K HA 0.322 4.646 4.320 0.007 0.000 0.193 165 K C 1.181 177.706 176.600 -0.126 0.000 1.024 165 K CA 0.606 56.785 56.287 -0.180 0.000 1.077 165 K CB -0.092 32.297 32.500 -0.185 0.000 0.833 165 K HN 0.552 nan 8.250 nan 0.000 0.517 166 G N 1.487 110.214 108.800 -0.121 0.000 2.171 166 G HA2 -0.250 3.714 3.960 0.007 0.000 0.238 166 G HA3 -0.250 3.714 3.960 0.007 0.000 0.238 166 G C 0.194 175.047 174.900 -0.078 0.000 1.039 166 G CA 0.030 45.078 45.100 -0.087 0.000 0.759 166 G HN 0.282 nan 8.290 nan 0.000 0.501 167 C N -0.304 118.939 119.300 -0.096 0.000 2.358 167 C HA 0.751 5.215 4.460 0.007 0.000 0.354 167 C C 0.828 175.769 174.990 -0.081 0.000 1.183 167 C CA -0.838 58.131 59.018 -0.081 0.000 2.150 167 C CB 1.627 29.311 27.740 -0.094 0.000 2.361 167 C HN 0.673 nan 8.230 nan 0.000 0.535 168 K N 1.190 121.558 120.400 -0.053 0.000 2.227 168 K HA 0.589 4.913 4.320 0.007 0.000 0.280 168 K C -1.336 175.238 176.600 -0.042 0.000 1.041 168 K CA -0.169 56.094 56.287 -0.040 0.000 0.905 168 K CB 0.623 33.113 32.500 -0.016 0.000 1.068 168 K HN 0.541 nan 8.250 nan 0.000 0.470 169 V N 5.047 124.913 119.914 -0.081 0.000 2.448 169 V HA 0.316 4.440 4.120 0.007 0.000 0.295 169 V C -0.734 175.359 176.094 -0.001 0.000 1.025 169 V CA -0.903 61.315 62.300 -0.136 0.000 0.859 169 V CB 1.738 33.269 31.823 -0.487 0.000 0.988 169 V HN 0.573 nan 8.190 nan 0.000 0.431 170 V N 4.011 123.986 119.914 0.102 0.000 2.409 170 V HA 0.801 4.925 4.120 0.007 0.000 0.291 170 V C 0.565 176.752 176.094 0.156 0.000 1.020 170 V CA -0.270 62.159 62.300 0.215 0.000 0.848 170 V CB 1.620 33.681 31.823 0.396 0.000 0.990 170 V HN 0.956 nan 8.190 nan 0.000 0.430 171 G N 3.089 111.972 108.800 0.139 0.000 2.495 171 G HA2 0.751 4.716 3.960 0.007 0.000 0.318 171 G HA3 0.751 4.716 3.960 0.007 0.000 0.318 171 G C -0.787 173.965 174.900 -0.247 0.000 1.257 171 G CA -0.471 44.658 45.100 0.048 0.000 0.962 171 G HN 1.043 nan 8.290 nan 0.000 0.483 172 A N 0.878 123.519 122.820 -0.297 0.000 2.331 172 A HA 0.871 5.195 4.320 0.007 0.000 0.320 172 A C -0.044 177.453 177.584 -0.145 0.000 1.138 172 A CA -0.461 51.255 52.037 -0.534 0.000 0.790 172 A CB 1.455 20.271 19.000 -0.307 0.000 1.206 172 A HN 2.036 nan 8.150 nan 0.000 0.470 173 V N -0.647 119.252 119.914 -0.025 0.000 3.167 173 V HA 0.923 5.047 4.120 0.007 0.000 0.310 173 V C 0.457 176.585 176.094 0.056 0.000 1.207 173 V CA -0.051 62.301 62.300 0.087 0.000 1.059 173 V CB 1.550 33.373 31.823 0.001 0.000 1.079 173 V HN 1.210 nan 8.190 nan 0.000 0.446 174 G N 0.363 109.137 108.800 -0.045 0.000 3.337 174 G HA2 0.531 4.495 3.960 0.007 0.000 0.246 174 G HA3 0.531 4.495 3.960 0.007 0.000 0.246 174 G C 0.336 175.105 174.900 -0.217 0.000 1.131 174 G CA 0.617 45.529 45.100 -0.313 0.000 0.773 174 G HN 1.567 nan 8.290 nan 0.000 0.544 175 S N -1.525 114.099 115.700 -0.127 0.000 2.588 175 S HA 0.355 4.829 4.470 0.007 0.000 0.269 175 S C -0.348 174.223 174.600 -0.049 0.000 1.157 175 S CA -0.585 57.562 58.200 -0.090 0.000 0.824 175 S CB 1.665 64.816 63.200 -0.083 0.000 1.126 175 S HN -0.147 nan 8.310 nan 0.000 0.464 176 D N 0.982 121.362 120.400 -0.035 0.000 2.183 176 D HA -0.019 4.625 4.640 0.007 0.000 0.203 176 D C 1.569 177.867 176.300 -0.004 0.000 0.969 176 D CA 1.249 55.242 54.000 -0.011 0.000 0.842 176 D CB -0.132 40.663 40.800 -0.008 0.000 0.957 176 D HN 0.807 nan 8.370 nan 0.000 0.484 177 E N 1.178 121.370 120.200 -0.013 0.000 2.077 177 E HA -0.190 4.164 4.350 0.007 0.000 0.193 177 E C 1.669 178.278 176.600 0.016 0.000 0.989 177 E CA 0.962 57.360 56.400 -0.003 0.000 0.800 177 E CB 0.184 29.871 29.700 -0.022 0.000 0.746 177 E HN 0.139 nan 8.360 nan 0.000 0.452 178 K N 0.045 120.443 120.400 -0.004 0.000 2.057 178 K HA -0.116 4.208 4.320 0.007 0.000 0.207 178 K C 2.184 178.806 176.600 0.037 0.000 1.049 178 K CA 1.286 57.585 56.287 0.020 0.000 0.931 178 K CB -0.034 32.457 32.500 -0.015 0.000 0.714 178 K HN 0.036 nan 8.250 nan 0.000 0.440 179 V N 1.569 121.491 119.914 0.014 0.000 2.255 179 V HA -0.312 3.812 4.120 0.007 0.000 0.247 179 V C 2.401 178.496 176.094 0.003 0.000 1.051 179 V CA 2.199 64.507 62.300 0.014 0.000 1.018 179 V CB -0.789 31.052 31.823 0.031 0.000 0.641 179 V HN 0.393 nan 8.190 nan 0.000 0.445 180 A N -1.041 121.789 122.820 0.016 0.000 1.908 180 A HA -0.296 4.028 4.320 0.007 0.000 0.218 180 A C 2.172 179.752 177.584 -0.006 0.000 1.181 180 A CA 2.305 54.347 52.037 0.007 0.000 0.627 180 A CB -0.832 18.180 19.000 0.021 0.000 0.818 180 A HN 0.671 nan 8.150 nan 0.000 0.445 181 Y N 0.544 120.786 120.300 -0.096 0.000 2.114 181 Y HA -0.174 4.380 4.550 0.006 0.000 0.284 181 Y C 1.971 177.746 175.900 -0.208 0.000 1.143 181 Y CA 1.934 59.956 58.100 -0.130 0.000 1.135 181 Y CB -0.423 37.964 38.460 -0.122 0.000 0.980 181 Y HN 0.207 nan 8.280 nan 0.000 0.499 182 L N -0.070 120.933 121.223 -0.367 0.000 2.141 182 L HA -0.244 4.100 4.340 0.007 0.000 0.209 182 L C 2.447 179.017 176.870 -0.500 0.000 1.094 182 L CA 1.470 55.910 54.840 -0.667 0.000 0.763 182 L CB -0.625 41.136 42.059 -0.496 0.000 0.908 182 L HN 0.340 nan 8.230 nan 0.000 0.437 183 Q N 0.336 119.994 119.800 -0.238 0.000 2.124 183 Q HA -0.219 4.125 4.340 0.007 0.000 0.202 183 Q C 2.648 178.550 176.000 -0.162 0.000 0.977 183 Q CA 2.113 57.841 55.803 -0.125 0.000 0.850 183 Q CB -0.245 28.463 28.738 -0.050 0.000 0.901 183 Q HN 0.559 nan 8.270 nan 0.000 0.429 184 K N 1.076 121.341 120.400 -0.226 0.000 2.148 184 K HA -0.047 4.277 4.320 0.007 0.000 0.204 184 K C 1.717 178.155 176.600 -0.270 0.000 1.050 184 K CA 1.031 57.191 56.287 -0.212 0.000 0.942 184 K CB -0.883 31.503 32.500 -0.190 0.000 0.724 184 K HN 0.193 nan 8.250 nan 0.000 0.446 185 L N -1.027 119.926 121.223 -0.450 0.000 2.275 185 L HA 0.053 4.398 4.340 0.007 0.000 0.215 185 L C 1.804 178.577 176.870 -0.162 0.000 1.119 185 L CA 1.010 55.616 54.840 -0.390 0.000 0.790 185 L CB -0.137 41.527 42.059 -0.659 0.000 0.919 185 L HN 0.681 nan 8.230 nan 0.000 0.443 186 G N -1.278 107.456 108.800 -0.111 0.000 2.134 186 G HA2 -0.234 3.730 3.960 0.007 0.000 0.209 186 G HA3 -0.234 3.730 3.960 0.007 0.000 0.209 186 G C 0.045 175.069 174.900 0.206 0.000 0.993 186 G CA -0.697 44.422 45.100 0.033 0.000 0.669 186 G HN 0.026 nan 8.290 nan 0.000 0.519 187 F N 1.684 121.588 119.950 -0.078 0.000 2.572 187 F HA 0.285 4.816 4.527 0.007 0.000 0.370 187 F C 1.579 177.371 175.800 -0.015 0.000 1.103 187 F CA -0.233 57.740 58.000 -0.045 0.000 1.286 187 F CB 0.445 39.419 39.000 -0.044 0.000 1.105 187 F HN 0.083 nan 8.300 nan 0.000 0.583 188 D N 1.259 121.750 120.400 0.153 0.000 2.097 188 D HA -0.061 4.583 4.640 0.007 0.000 0.195 188 D C 0.048 176.420 176.300 0.121 0.000 0.989 188 D CA 1.531 55.590 54.000 0.098 0.000 0.827 188 D CB 0.030 40.864 40.800 0.056 0.000 0.966 188 D HN 0.131 nan 8.370 nan 0.000 0.456 189 V N 0.303 120.315 119.914 0.164 0.000 2.760 189 V HA 0.486 4.610 4.120 0.007 0.000 0.309 189 V C -0.664 175.577 176.094 0.245 0.000 1.077 189 V CA -0.890 61.528 62.300 0.197 0.000 0.910 189 V CB 2.690 34.642 31.823 0.216 0.000 1.008 189 V HN -0.190 nan 8.190 nan 0.000 0.424 190 V N 4.962 125.013 119.914 0.228 0.000 2.760 190 V HA 0.736 4.860 4.120 0.007 0.000 0.309 190 V C -0.822 175.416 176.094 0.239 0.000 1.077 190 V CA -0.646 61.758 62.300 0.174 0.000 0.910 190 V CB 1.685 33.569 31.823 0.101 0.000 1.008 190 V HN 0.865 nan 8.190 nan 0.000 0.424 191 F N 0.954 120.984 119.950 0.134 0.000 2.643 191 F HA 0.710 5.240 4.527 0.006 0.000 0.314 191 F C -0.741 175.141 175.800 0.137 0.000 1.096 191 F CA -1.114 56.956 58.000 0.116 0.000 0.953 191 F CB 1.862 40.933 39.000 0.118 0.000 1.345 191 F HN 0.378 nan 8.300 nan 0.000 0.468 192 N N 1.523 120.398 118.700 0.291 0.000 2.485 192 N HA 0.116 4.860 4.740 0.007 0.000 0.243 192 N C 0.057 175.722 175.510 0.259 0.000 0.987 192 N CA -0.728 52.401 53.050 0.131 0.000 0.940 192 N CB 0.574 39.086 38.487 0.042 0.000 1.122 192 N HN 0.837 nan 8.380 nan 0.000 0.509 193 Y N 2.737 123.201 120.300 0.273 0.000 2.571 193 Y HA 0.246 4.801 4.550 0.008 0.000 0.294 193 Y C 1.183 177.223 175.900 0.233 0.000 1.141 193 Y CA 0.646 58.982 58.100 0.394 0.000 1.308 193 Y CB 0.085 38.846 38.460 0.503 0.000 1.002 193 Y HN 0.337 nan 8.280 nan 0.000 0.551 194 K N 0.244 120.453 120.400 -0.318 0.000 2.305 194 K HA 0.028 4.353 4.320 0.007 0.000 0.199 194 K C 1.388 177.960 176.600 -0.046 0.000 1.047 194 K CA 1.382 57.534 56.287 -0.224 0.000 0.976 194 K CB 0.107 32.392 32.500 -0.358 0.000 0.765 194 K HN 0.569 nan 8.250 nan 0.000 0.474 195 T N -2.345 112.206 114.554 -0.005 0.000 2.975 195 T HA 0.110 4.464 4.350 0.007 0.000 0.261 195 T C 0.710 175.436 174.700 0.043 0.000 0.984 195 T CA -0.408 61.701 62.100 0.014 0.000 0.911 195 T CB -0.317 68.552 68.868 0.002 0.000 1.127 195 T HN -0.060 nan 8.240 nan 0.000 0.514 196 V N 0.636 120.600 119.914 0.082 0.000 2.843 196 V HA 0.371 4.495 4.120 0.007 0.000 0.305 196 V C 1.562 177.669 176.094 0.022 0.000 1.065 196 V CA -0.243 62.087 62.300 0.051 0.000 1.116 196 V CB 1.113 32.958 31.823 0.038 0.000 0.968 196 V HN 0.421 nan 8.190 nan 0.000 0.487 197 E N 2.120 122.317 120.200 -0.005 0.000 2.072 197 E HA -0.070 4.284 4.350 0.007 0.000 0.191 197 E C 0.971 177.559 176.600 -0.019 0.000 0.985 197 E CA 1.251 57.645 56.400 -0.010 0.000 0.801 197 E CB 0.186 29.875 29.700 -0.018 0.000 0.750 197 E HN 0.907 nan 8.360 nan 0.000 0.452 198 S N -0.762 114.911 115.700 -0.045 0.000 2.668 198 S HA 0.168 4.642 4.470 0.007 0.000 0.277 198 S C 0.146 174.676 174.600 -0.116 0.000 1.170 198 S CA -0.809 57.352 58.200 -0.064 0.000 0.994 198 S CB 1.335 64.496 63.200 -0.066 0.000 1.051 198 S HN 0.251 nan 8.310 nan 0.000 0.484 199 L N 5.044 126.197 121.223 -0.118 0.000 2.017 199 L HA 0.087 4.431 4.340 0.007 0.000 0.208 199 L C 2.295 179.018 176.870 -0.246 0.000 1.073 199 L CA 2.535 57.252 54.840 -0.205 0.000 0.745 199 L CB -0.758 41.162 42.059 -0.233 0.000 0.894 199 L HN 0.965 nan 8.230 nan 0.000 0.432 200 E N -0.850 119.241 120.200 -0.181 0.000 2.058 200 E HA -0.248 4.106 4.350 0.007 0.000 0.194 200 E C 1.888 178.412 176.600 -0.127 0.000 0.997 200 E CA 1.441 57.754 56.400 -0.146 0.000 0.801 200 E CB -0.017 29.618 29.700 -0.107 0.000 0.746 200 E HN 0.514 nan 8.360 nan 0.000 0.450 201 E N -0.094 120.033 120.200 -0.122 0.000 2.150 201 E HA -0.104 4.250 4.350 0.007 0.000 0.193 201 E C 2.141 178.656 176.600 -0.141 0.000 0.985 201 E CA 1.230 57.566 56.400 -0.107 0.000 0.814 201 E CB -0.315 29.334 29.700 -0.085 0.000 0.752 201 E HN 0.306 nan 8.360 nan 0.000 0.466 202 T N 1.854 116.271 114.554 -0.228 0.000 2.737 202 T HA -0.063 4.291 4.350 0.007 0.000 0.265 202 T C 2.167 176.686 174.700 -0.302 0.000 1.038 202 T CA 0.724 62.613 62.100 -0.352 0.000 1.144 202 T CB -0.276 68.183 68.868 -0.683 0.000 0.866 202 T HN 0.083 nan 8.240 nan 0.000 0.434 203 L N 0.645 121.706 121.223 -0.271 0.000 2.079 203 L HA -0.147 4.197 4.340 0.007 0.000 0.210 203 L C 2.619 179.549 176.870 0.100 0.000 1.081 203 L CA 1.173 56.003 54.840 -0.015 0.000 0.752 203 L CB -0.406 41.627 42.059 -0.044 0.000 0.896 203 L HN 0.157 nan 8.230 nan 0.000 0.433 204 K N 0.343 120.739 120.400 -0.007 0.000 2.031 204 K HA -0.157 4.167 4.320 0.007 0.000 0.205 204 K C 2.364 178.943 176.600 -0.034 0.000 1.049 204 K CA 1.552 57.829 56.287 -0.017 0.000 0.939 204 K CB -0.259 32.217 32.500 -0.040 0.000 0.717 204 K HN -0.145 nan 8.250 nan 0.000 0.438 205 K N -0.207 120.166 120.400 -0.046 0.000 2.057 205 K HA 0.005 4.329 4.320 0.007 0.000 0.207 205 K C 2.152 178.742 176.600 -0.017 0.000 1.049 205 K CA 1.289 57.553 56.287 -0.038 0.000 0.931 205 K CB -0.872 31.600 32.500 -0.046 0.000 0.714 205 K HN 0.434 nan 8.250 nan 0.000 0.440 206 A N -0.815 122.012 122.820 0.011 0.000 1.933 206 A HA 0.018 4.342 4.320 0.007 0.000 0.218 206 A C 1.598 179.198 177.584 0.027 0.000 1.175 206 A CA 1.841 53.922 52.037 0.074 0.000 0.628 206 A CB -0.251 18.866 19.000 0.195 0.000 0.814 206 A HN 0.426 nan 8.150 nan 0.000 0.444 207 S N -1.426 114.240 115.700 -0.057 0.000 2.385 207 S HA 0.467 4.941 4.470 0.007 0.000 0.191 207 S C -2.427 172.032 174.600 -0.234 0.000 1.196 207 S CA -1.007 57.049 58.200 -0.240 0.000 1.178 207 S CB 0.948 63.758 63.200 -0.651 0.000 1.258 207 S HN 0.040 nan 8.310 nan 0.000 0.430 208 P HA -0.080 nan 4.420 nan 0.000 0.218 208 P C 0.802 178.034 177.300 -0.113 0.000 1.148 208 P CA 1.035 64.075 63.100 -0.100 0.000 0.822 208 P CB 0.151 31.810 31.700 -0.068 0.000 0.784 209 D N -1.414 118.903 120.400 -0.139 0.000 2.349 209 D HA 0.168 4.812 4.640 0.007 0.000 0.224 209 D C 1.006 177.214 176.300 -0.153 0.000 1.029 209 D CA 0.887 54.814 54.000 -0.121 0.000 0.879 209 D CB -0.215 40.522 40.800 -0.105 0.000 0.906 209 D HN 0.106 nan 8.370 nan 0.000 0.528 210 G N -0.953 107.690 108.800 -0.263 0.000 2.660 210 G HA2 -0.179 3.785 3.960 0.007 0.000 0.247 210 G HA3 -0.179 3.785 3.960 0.007 0.000 0.247 210 G C -1.151 173.457 174.900 -0.486 0.000 1.328 210 G CA -0.609 44.328 45.100 -0.272 0.000 0.884 210 G HN 0.120 nan 8.290 nan 0.000 0.531 211 Y N 0.480 120.783 120.300 0.006 0.000 2.364 211 Y HA 0.483 5.037 4.550 0.007 0.000 0.340 211 Y C 1.232 177.158 175.900 0.044 0.000 0.975 211 Y CA -0.597 57.518 58.100 0.026 0.000 1.089 211 Y CB 2.007 40.481 38.460 0.023 0.000 1.192 211 Y HN 0.515 nan 8.280 nan 0.000 0.454 212 D N 1.198 121.700 120.400 0.171 0.000 2.183 212 D HA 0.019 4.663 4.640 0.007 0.000 0.205 212 D C -0.211 176.190 176.300 0.168 0.000 0.962 212 D CA 1.222 55.303 54.000 0.135 0.000 0.849 212 D CB 0.373 41.228 40.800 0.092 0.000 0.978 212 D HN 0.326 nan 8.370 nan 0.000 0.488 213 C N 0.399 119.823 119.300 0.206 0.000 2.698 213 C HA 0.419 4.883 4.460 0.007 0.000 0.309 213 C C -0.908 174.260 174.990 0.296 0.000 1.186 213 C CA -1.012 58.133 59.018 0.212 0.000 1.474 213 C CB 1.366 29.202 27.740 0.160 0.000 2.020 213 C HN 0.230 nan 8.230 nan 0.000 0.474 214 Y N 2.269 122.639 120.300 0.117 0.000 2.326 214 Y HA 0.625 5.178 4.550 0.005 0.000 0.329 214 Y C -1.282 174.701 175.900 0.137 0.000 0.973 214 Y CA -1.719 56.444 58.100 0.105 0.000 1.162 214 Y CB 0.806 39.308 38.460 0.069 0.000 1.147 214 Y HN 0.659 nan 8.280 nan 0.000 0.456 215 F N 6.667 126.603 119.950 -0.024 0.000 2.361 215 F HA 0.369 4.901 4.527 0.008 0.000 0.364 215 F C -0.694 174.889 175.800 -0.361 0.000 1.120 215 F CA -0.653 57.264 58.000 -0.140 0.000 1.102 215 F CB 0.435 39.418 39.000 -0.029 0.000 1.183 215 F HN 0.514 nan 8.300 nan 0.000 0.476 216 D N 4.628 124.693 120.400 -0.559 0.000 2.414 216 D HA 0.249 4.893 4.640 0.007 0.000 0.232 216 D C -0.007 176.136 176.300 -0.261 0.000 1.070 216 D CA -0.218 53.410 54.000 -0.620 0.000 0.839 216 D CB 0.698 40.931 40.800 -0.944 0.000 1.079 216 D HN 0.476 nan 8.370 nan 0.000 0.521 217 N N 2.505 121.134 118.700 -0.118 0.000 2.254 217 N HA 0.043 4.787 4.740 0.007 0.000 0.190 217 N C 0.895 176.304 175.510 -0.169 0.000 1.107 217 N CA 0.225 53.236 53.050 -0.066 0.000 0.869 217 N CB 1.379 39.876 38.487 0.017 0.000 0.983 217 N HN 0.264 nan 8.380 nan 0.000 0.487 218 V N -0.728 119.054 119.914 -0.219 0.000 2.996 218 V HA 0.325 4.449 4.120 0.007 0.000 0.235 218 V C 1.223 177.210 176.094 -0.178 0.000 1.205 218 V CA 0.729 62.867 62.300 -0.270 0.000 1.225 218 V CB -0.009 31.552 31.823 -0.436 0.000 0.995 218 V HN 0.344 nan 8.190 nan 0.000 0.484 219 G N 0.057 108.812 108.800 -0.075 0.000 2.645 219 G HA2 0.235 4.199 3.960 0.007 0.000 0.246 219 G HA3 0.235 4.199 3.960 0.007 0.000 0.246 219 G C 0.723 175.657 174.900 0.057 0.000 1.322 219 G CA -0.215 44.889 45.100 0.007 0.000 0.898 219 G HN 1.794 nan 8.290 nan 0.000 0.573 220 G N -1.542 107.290 108.800 0.053 0.000 2.574 220 G HA2 -0.082 3.882 3.960 0.007 0.000 0.282 220 G HA3 -0.082 3.882 3.960 0.007 0.000 0.282 220 G C 0.912 175.869 174.900 0.095 0.000 1.257 220 G CA 1.359 46.496 45.100 0.062 0.000 0.956 220 G HN 1.767 nan 8.290 nan 0.000 0.560 221 E N -0.658 119.593 120.200 0.086 0.000 2.118 221 E HA -0.009 4.345 4.350 0.007 0.000 0.195 221 E C 2.228 178.884 176.600 0.093 0.000 0.992 221 E CA 1.861 58.304 56.400 0.072 0.000 0.804 221 E CB -0.365 29.371 29.700 0.061 0.000 0.741 221 E HN 0.470 nan 8.360 nan 0.000 0.458 222 F N 0.707 120.651 119.950 -0.009 0.000 2.095 222 F HA -0.237 4.293 4.527 0.005 0.000 0.298 222 F C 2.353 178.156 175.800 0.005 0.000 1.104 222 F CA 1.737 59.725 58.000 -0.018 0.000 1.232 222 F CB -0.418 38.538 39.000 -0.073 0.000 0.987 222 F HN -0.066 nan 8.300 nan 0.000 0.475 223 S N 0.405 116.326 115.700 0.369 0.000 2.383 223 S HA -0.174 4.300 4.470 0.007 0.000 0.227 223 S C 1.671 176.338 174.600 0.112 0.000 1.026 223 S CA 1.065 59.463 58.200 0.329 0.000 0.981 223 S CB -0.495 62.936 63.200 0.386 0.000 0.818 223 S HN 0.426 nan 8.310 nan 0.000 0.472 224 N N 1.627 120.371 118.700 0.073 0.000 2.091 224 N HA -0.106 4.638 4.740 0.007 0.000 0.193 224 N C 1.760 177.244 175.510 -0.045 0.000 1.021 224 N CA 1.787 54.847 53.050 0.017 0.000 0.862 224 N CB -1.042 37.455 38.487 0.016 0.000 1.018 224 N HN 0.371 nan 8.380 nan 0.000 0.429 225 T N 0.818 115.312 114.554 -0.100 0.000 2.737 225 T HA -0.017 4.337 4.350 0.007 0.000 0.265 225 T C 2.178 176.754 174.700 -0.207 0.000 1.038 225 T CA 0.810 62.809 62.100 -0.168 0.000 1.144 225 T CB -0.369 68.344 68.868 -0.258 0.000 0.866 225 T HN -0.018 nan 8.240 nan 0.000 0.434 226 V N 1.428 121.166 119.914 -0.293 0.000 2.392 226 V HA -0.143 3.981 4.120 0.007 0.000 0.249 226 V C 2.362 178.292 176.094 -0.273 0.000 1.059 226 V CA 1.401 63.447 62.300 -0.424 0.000 1.051 226 V CB -0.639 30.648 31.823 -0.895 0.000 0.658 226 V HN 0.472 nan 8.190 nan 0.000 0.455 227 I N 0.858 121.338 120.570 -0.150 0.000 2.361 227 I HA -0.162 4.012 4.170 0.007 0.000 0.251 227 I C 2.434 178.537 176.117 -0.024 0.000 1.133 227 I CA 1.564 62.840 61.300 -0.040 0.000 1.413 227 I CB -0.655 37.361 38.000 0.027 0.000 1.073 227 I HN 0.415 nan 8.210 nan 0.000 0.424 228 G N -0.434 108.339 108.800 -0.045 0.000 2.559 228 G HA2 -0.168 3.796 3.960 0.007 0.000 0.216 228 G HA3 -0.168 3.796 3.960 0.007 0.000 0.216 228 G C 1.328 176.220 174.900 -0.013 0.000 1.126 228 G CA 0.268 45.348 45.100 -0.033 0.000 0.778 228 G HN 0.453 nan 8.290 nan 0.000 0.543 229 Q N -0.564 119.238 119.800 0.004 0.000 2.159 229 Q HA 0.271 4.615 4.340 0.007 0.000 0.217 229 Q C 0.143 176.239 176.000 0.159 0.000 0.818 229 Q CA -0.454 55.402 55.803 0.090 0.000 1.008 229 Q CB 0.629 29.470 28.738 0.171 0.000 1.148 229 Q HN 0.283 nan 8.270 nan 0.000 0.491 230 M N 1.503 121.159 119.600 0.094 0.000 2.228 230 M HA 0.162 4.646 4.480 0.007 0.000 0.351 230 M C 0.412 176.760 176.300 0.079 0.000 1.233 230 M CA 0.514 55.883 55.300 0.116 0.000 1.129 230 M CB 0.231 32.886 32.600 0.091 0.000 1.604 230 M HN -0.048 nan 8.290 nan 0.000 0.457 231 K N 1.522 121.967 120.400 0.075 0.000 2.187 231 K HA 0.114 4.438 4.320 0.007 0.000 0.247 231 K C 0.097 176.692 176.600 -0.009 0.000 1.019 231 K CA -0.391 55.913 56.287 0.028 0.000 0.893 231 K CB 0.508 33.027 32.500 0.031 0.000 1.025 231 K HN 0.448 nan 8.250 nan 0.000 0.500 232 K N 0.875 121.214 120.400 -0.101 0.000 2.448 232 K HA -0.071 4.253 4.320 0.007 0.000 0.278 232 K C -0.683 175.757 176.600 -0.266 0.000 1.009 232 K CA 0.175 56.259 56.287 -0.339 0.000 0.995 232 K CB -0.010 32.158 32.500 -0.554 0.000 0.917 232 K HN 0.469 nan 8.250 nan 0.000 0.481 233 F N -0.039 119.925 119.950 0.023 0.000 3.069 233 F HA -0.205 4.326 4.527 0.007 0.000 0.285 233 F C 0.879 176.707 175.800 0.046 0.000 0.827 233 F CA 0.819 58.836 58.000 0.029 0.000 1.108 233 F CB -2.420 36.590 39.000 0.017 0.000 1.252 233 F HN 0.694 nan 8.300 nan 0.000 0.483 234 G N 0.572 109.470 108.800 0.163 0.000 2.554 234 G HA2 0.417 4.381 3.960 0.007 0.000 0.238 234 G HA3 0.417 4.381 3.960 0.007 0.000 0.238 234 G C 0.101 175.096 174.900 0.158 0.000 1.259 234 G CA -0.673 44.519 45.100 0.153 0.000 0.843 234 G HN 0.358 nan 8.290 nan 0.000 0.582 235 R N 0.497 121.089 120.500 0.153 0.000 2.393 235 R HA 0.410 4.754 4.340 0.007 0.000 0.315 235 R C -0.437 175.952 176.300 0.148 0.000 0.952 235 R CA -0.485 55.695 56.100 0.134 0.000 0.842 235 R CB 1.859 32.224 30.300 0.108 0.000 1.163 235 R HN 0.397 nan 8.270 nan 0.000 0.450 236 I N 2.195 122.846 120.570 0.135 0.000 2.354 236 I HA 0.376 4.550 4.170 0.007 0.000 0.292 236 I C 0.074 176.208 176.117 0.028 0.000 0.989 236 I CA -0.700 60.671 61.300 0.118 0.000 1.188 236 I CB 1.935 40.033 38.000 0.164 0.000 1.342 236 I HN 0.620 nan 8.210 nan 0.000 0.457 237 A N 7.986 130.766 122.820 -0.067 0.000 2.260 237 A HA 0.591 4.916 4.320 0.007 0.000 0.312 237 A C -0.154 177.325 177.584 -0.175 0.000 1.321 237 A CA -0.426 51.552 52.037 -0.099 0.000 0.928 237 A CB -0.062 18.781 19.000 -0.262 0.000 1.158 237 A HN 0.720 nan 8.150 nan 0.000 0.542 238 I N 3.503 124.053 120.570 -0.033 0.000 2.260 238 I HA 0.033 4.207 4.170 0.007 0.000 0.297 238 I C 1.101 177.085 176.117 -0.221 0.000 1.143 238 I CA -0.258 60.970 61.300 -0.119 0.000 1.271 238 I CB 0.623 38.593 38.000 -0.050 0.000 1.461 238 I HN 0.874 nan 8.210 nan 0.000 0.530 239 C N 4.637 123.735 119.300 -0.336 0.000 2.541 239 C HA 0.438 4.902 4.460 0.007 0.000 0.284 239 C C 1.163 175.992 174.990 -0.270 0.000 1.341 239 C CA 0.699 59.422 59.018 -0.493 0.000 1.732 239 C CB -0.427 27.128 27.740 -0.310 0.000 2.126 239 C HN 0.812 nan 8.230 nan 0.000 0.505 240 G N -1.502 107.222 108.800 -0.126 0.000 2.682 240 G HA2 0.607 4.571 3.960 0.007 0.000 0.290 240 G HA3 0.607 4.571 3.960 0.007 0.000 0.290 240 G C -1.245 173.627 174.900 -0.047 0.000 1.425 240 G CA 0.330 45.439 45.100 0.014 0.000 0.807 240 G HN 0.919 nan 8.290 nan 0.000 0.482 241 A N 0.350 123.134 122.820 -0.059 0.000 3.365 241 A HA 0.459 4.783 4.320 0.007 0.000 0.258 241 A C 0.892 178.069 177.584 -0.679 0.000 0.964 241 A CA -0.310 51.613 52.037 -0.189 0.000 0.988 241 A CB -0.222 18.793 19.000 0.024 0.000 1.193 241 A HN 0.820 nan 8.150 nan 0.000 0.508 242 I N 0.449 120.512 120.570 -0.845 0.000 2.614 242 I HA -0.189 3.985 4.170 0.007 0.000 0.258 242 I C 2.370 178.123 176.117 -0.606 0.000 1.189 242 I CA 1.913 62.498 61.300 -1.191 0.000 1.462 242 I CB 0.231 37.887 38.000 -0.574 0.000 1.092 242 I HN 0.590 nan 8.210 nan 0.000 0.442 243 S N -0.643 114.845 115.700 -0.354 0.000 2.469 243 S HA -0.177 4.297 4.470 0.007 0.000 0.238 243 S C 1.756 176.278 174.600 -0.129 0.000 0.998 243 S CA 1.457 59.552 58.200 -0.174 0.000 0.957 243 S CB -0.960 62.180 63.200 -0.100 0.000 0.764 243 S HN 0.658 nan 8.310 nan 0.000 0.514 244 T N -3.097 111.367 114.554 -0.149 0.000 3.040 244 T HA 0.251 4.605 4.350 0.007 0.000 0.250 244 T C 1.247 176.011 174.700 0.106 0.000 1.058 244 T CA -0.309 61.785 62.100 -0.010 0.000 0.988 244 T CB -0.451 68.448 68.868 0.052 0.000 0.993 244 T HN 0.299 nan 8.240 nan 0.000 0.519 245 Y N 2.750 123.022 120.300 -0.046 0.000 2.352 245 Y HA 0.217 4.770 4.550 0.005 0.000 0.292 245 Y C 1.942 177.790 175.900 -0.088 0.000 1.136 245 Y CA -0.233 57.845 58.100 -0.038 0.000 1.227 245 Y CB -0.609 37.843 38.460 -0.014 0.000 0.991 245 Y HN 0.377 nan 8.280 nan 0.000 0.545 246 N N 0.748 119.420 118.700 -0.046 0.000 2.214 246 N HA 0.036 4.780 4.740 0.007 0.000 0.214 246 N C 0.145 175.545 175.510 -0.184 0.000 1.132 246 N CA -0.141 52.767 53.050 -0.236 0.000 0.856 246 N CB 0.421 38.462 38.487 -0.744 0.000 1.020 246 N HN 0.411 nan 8.380 nan 0.000 0.509 247 R N 0.975 121.428 120.500 -0.078 0.000 2.698 247 R HA 0.035 4.379 4.340 0.007 0.000 0.266 247 R C 0.842 177.128 176.300 -0.022 0.000 1.026 247 R CA 0.616 56.691 56.100 -0.042 0.000 1.102 247 R CB -0.021 30.276 30.300 -0.005 0.000 0.978 247 R HN -0.089 nan 8.270 nan 0.000 0.436 248 T N -0.878 113.669 114.554 -0.012 0.000 2.990 248 T HA 0.246 4.600 4.350 0.007 0.000 0.250 248 T C 0.872 175.577 174.700 0.008 0.000 1.041 248 T CA 0.105 62.207 62.100 0.003 0.000 1.010 248 T CB 0.543 69.417 68.868 0.010 0.000 1.003 248 T HN 0.694 nan 8.240 nan 0.000 0.499 249 G N 1.852 110.658 108.800 0.009 0.000 3.075 249 G HA2 0.674 4.638 3.960 0.007 0.000 0.253 249 G HA3 0.674 4.638 3.960 0.007 0.000 0.253 249 G C -2.729 172.178 174.900 0.012 0.000 1.353 249 G CA -1.681 43.426 45.100 0.011 0.000 1.051 249 G HN 0.134 nan 8.290 nan 0.000 0.553 250 P HA 0.221 nan 4.420 nan 0.000 0.269 250 P C 0.086 177.397 177.300 0.018 0.000 1.215 250 P CA -0.311 62.798 63.100 0.015 0.000 0.780 250 P CB 0.646 32.355 31.700 0.014 0.000 0.898 251 L N 3.520 124.756 121.223 0.021 0.000 2.529 251 L HA 0.064 4.408 4.340 0.007 0.000 0.287 251 L C -1.208 175.676 176.870 0.023 0.000 1.241 251 L CA -1.132 53.722 54.840 0.025 0.000 0.857 251 L CB -0.715 41.361 42.059 0.028 0.000 1.113 251 L HN 0.391 nan 8.230 nan 0.000 0.504 252 P HA 0.217 nan 4.420 nan 0.000 0.274 252 P C -2.536 174.779 177.300 0.026 0.000 1.260 252 P CA -1.206 61.910 63.100 0.026 0.000 0.793 252 P CB -0.651 31.067 31.700 0.030 0.000 1.048 253 P HA 0.087 nan 4.420 nan 0.000 0.266 253 P C 0.618 177.935 177.300 0.027 0.000 1.193 253 P CA 0.376 63.490 63.100 0.022 0.000 0.770 253 P CB -0.073 31.637 31.700 0.018 0.000 0.836 254 G N 3.109 111.926 108.800 0.028 0.000 2.651 254 G HA2 0.357 4.321 3.960 0.007 0.000 0.260 254 G HA3 0.357 4.321 3.960 0.007 0.000 0.260 254 G C -2.354 172.565 174.900 0.032 0.000 1.216 254 G CA -0.893 44.228 45.100 0.034 0.000 0.913 254 G HN 0.388 nan 8.290 nan 0.000 0.535 255 P HA 0.242 nan 4.420 nan 0.000 0.272 255 P C -2.626 174.689 177.300 0.025 0.000 1.223 255 P CA -1.296 61.824 63.100 0.034 0.000 0.784 255 P CB 0.112 31.840 31.700 0.047 0.000 0.923 256 P HA 0.144 nan 4.420 nan 0.000 0.266 256 P C -2.022 175.290 177.300 0.019 0.000 1.215 256 P CA -1.143 61.963 63.100 0.010 0.000 0.763 256 P CB -0.551 31.146 31.700 -0.004 0.000 0.806 257 P HA -0.164 nan 4.420 nan 0.000 0.217 257 P C 1.264 178.586 177.300 0.037 0.000 1.150 257 P CA 1.384 64.502 63.100 0.031 0.000 0.832 257 P CB 0.055 31.771 31.700 0.027 0.000 0.787 258 E N -0.531 119.685 120.200 0.027 0.000 2.070 258 E HA -0.190 4.165 4.350 0.007 0.000 0.197 258 E C 1.962 178.594 176.600 0.052 0.000 1.004 258 E CA 1.128 57.547 56.400 0.032 0.000 0.805 258 E CB -0.587 29.110 29.700 -0.005 0.000 0.744 258 E HN 0.275 nan 8.360 nan 0.000 0.451 259 I N 0.303 120.889 120.570 0.027 0.000 2.286 259 I HA -0.212 3.962 4.170 0.007 0.000 0.245 259 I C 2.317 178.483 176.117 0.082 0.000 1.104 259 I CA 0.599 61.923 61.300 0.039 0.000 1.397 259 I CB -0.150 37.853 38.000 0.005 0.000 1.072 259 I HN -0.007 nan 8.210 nan 0.000 0.417 260 V N 1.219 121.171 119.914 0.063 0.000 2.343 260 V HA -0.257 3.867 4.120 0.007 0.000 0.247 260 V C 2.293 178.429 176.094 0.069 0.000 1.051 260 V CA 1.855 64.194 62.300 0.065 0.000 1.036 260 V CB -0.338 31.520 31.823 0.059 0.000 0.654 260 V HN 0.316 nan 8.190 nan 0.000 0.451 261 I N -1.293 119.322 120.570 0.075 0.000 2.233 261 I HA -0.235 3.939 4.170 0.007 0.000 0.243 261 I C 2.398 178.558 176.117 0.073 0.000 1.093 261 I CA 1.758 63.099 61.300 0.069 0.000 1.380 261 I CB -0.426 37.614 38.000 0.067 0.000 1.067 261 I HN 0.327 nan 8.210 nan 0.000 0.413 262 Y N 1.497 121.782 120.300 -0.025 0.000 2.224 262 Y HA -0.244 4.310 4.550 0.006 0.000 0.289 262 Y C 2.395 178.243 175.900 -0.088 0.000 1.146 262 Y CA 1.506 59.578 58.100 -0.046 0.000 1.182 262 Y CB 0.025 38.461 38.460 -0.039 0.000 0.983 262 Y HN 0.159 nan 8.280 nan 0.000 0.524 263 Q N 0.658 120.513 119.800 0.091 0.000 2.425 263 Q HA -0.028 4.316 4.340 0.007 0.000 0.204 263 Q C -0.257 175.649 176.000 -0.157 0.000 0.933 263 Q CA 0.743 56.514 55.803 -0.052 0.000 0.939 263 Q CB 0.002 28.767 28.738 0.045 0.000 1.044 263 Q HN 0.602 nan 8.270 nan 0.000 0.513 264 E N 0.861 121.014 120.200 -0.079 0.000 2.230 264 E HA -0.208 4.146 4.350 0.007 0.000 0.206 264 E C -0.744 175.909 176.600 0.088 0.000 1.309 264 E CA 0.073 56.471 56.400 -0.003 0.000 0.697 264 E CB -1.750 27.928 29.700 -0.037 0.000 1.146 264 E HN 0.332 nan 8.360 nan 0.000 0.363 265 L N 0.236 121.507 121.223 0.080 0.000 2.418 265 L HA 0.409 4.753 4.340 0.007 0.000 0.265 265 L C 0.888 177.831 176.870 0.121 0.000 1.143 265 L CA -0.271 54.634 54.840 0.107 0.000 0.809 265 L CB 0.867 42.983 42.059 0.094 0.000 1.124 265 L HN 0.144 nan 8.230 nan 0.000 0.456 266 R N 2.965 123.543 120.500 0.129 0.000 2.393 266 R HA 0.613 4.957 4.340 0.007 0.000 0.315 266 R C -1.390 174.971 176.300 0.101 0.000 0.952 266 R CA -0.508 55.658 56.100 0.110 0.000 0.842 266 R CB 1.093 31.458 30.300 0.109 0.000 1.163 266 R HN 0.622 nan 8.270 nan 0.000 0.450 267 M N 3.339 122.992 119.600 0.088 0.000 2.197 267 M HA 0.341 4.825 4.480 0.007 0.000 0.301 267 M C -0.986 175.359 176.300 0.076 0.000 0.987 267 M CA -0.446 54.904 55.300 0.082 0.000 0.921 267 M CB 2.357 35.005 32.600 0.080 0.000 1.569 267 M HN 0.512 nan 8.290 nan 0.000 0.431 268 E N 2.119 122.369 120.200 0.083 0.000 2.256 268 E HA 0.747 5.101 4.350 0.007 0.000 0.268 268 E C -1.527 175.168 176.600 0.158 0.000 0.877 268 E CA -0.531 55.932 56.400 0.106 0.000 0.757 268 E CB 2.104 31.869 29.700 0.110 0.000 1.183 268 E HN 0.812 nan 8.360 nan 0.000 0.418 269 A N 3.219 126.123 122.820 0.140 0.000 2.282 269 A HA 0.792 5.116 4.320 0.007 0.000 0.319 269 A C -0.974 176.755 177.584 0.242 0.000 1.121 269 A CA -0.427 51.687 52.037 0.129 0.000 0.836 269 A CB 0.267 19.274 19.000 0.011 0.000 1.146 269 A HN 0.542 nan 8.150 nan 0.000 0.494 270 F N -1.399 118.567 119.950 0.026 0.000 2.693 270 F HA 0.686 5.216 4.527 0.006 0.000 0.309 270 F C -1.388 174.454 175.800 0.070 0.000 1.129 270 F CA -1.356 56.685 58.000 0.069 0.000 0.948 270 F CB 0.977 40.106 39.000 0.215 0.000 1.315 270 F HN 0.334 nan 8.300 nan 0.000 0.447 271 V N 2.719 122.684 119.914 0.084 0.000 2.540 271 V HA 0.277 4.401 4.120 0.007 0.000 0.302 271 V C 0.714 176.929 176.094 0.201 0.000 1.035 271 V CA -0.443 61.858 62.300 0.001 0.000 0.873 271 V CB 1.422 33.250 31.823 0.008 0.000 0.992 271 V HN 1.016 nan 8.190 nan 0.000 0.428 272 V N 5.231 125.205 119.914 0.100 0.000 2.469 272 V HA -0.245 3.879 4.120 0.007 0.000 0.251 272 V C 1.770 177.988 176.094 0.206 0.000 1.064 272 V CA 2.273 64.733 62.300 0.265 0.000 1.066 272 V CB -0.505 31.309 31.823 -0.015 0.000 0.667 272 V HN 0.959 nan 8.190 nan 0.000 0.461 273 Y N 0.349 120.769 120.300 0.200 0.000 2.639 273 Y HA -0.018 4.536 4.550 0.006 0.000 0.297 273 Y C 2.510 178.416 175.900 0.009 0.000 1.151 273 Y CA 1.082 59.243 58.100 0.101 0.000 1.335 273 Y CB -0.829 37.647 38.460 0.027 0.000 0.994 273 Y HN 0.242 nan 8.280 nan 0.000 0.548 274 R N 0.031 120.539 120.500 0.013 0.000 2.103 274 R HA -0.163 4.181 4.340 0.007 0.000 0.242 274 R C -0.041 175.999 176.300 -0.432 0.000 1.142 274 R CA 1.025 56.919 56.100 -0.344 0.000 0.960 274 R CB -0.169 29.650 30.300 -0.802 0.000 0.858 274 R HN 0.269 nan 8.270 nan 0.000 0.439 275 W N 2.304 123.484 121.300 -0.200 0.000 2.358 275 W HA 0.223 4.886 4.660 0.006 0.000 0.307 275 W C 0.105 176.556 176.519 -0.115 0.000 1.203 275 W CA -0.435 56.705 57.345 -0.343 0.000 1.279 275 W CB 0.903 29.725 29.460 -1.063 0.000 1.264 275 W HN 0.236 nan 8.180 nan 0.000 0.474 276 Q N 0.783 120.638 119.800 0.092 0.000 2.873 276 Q HA 0.599 4.943 4.340 0.007 0.000 0.297 276 Q C 0.710 176.767 176.000 0.095 0.000 1.064 276 Q CA -0.320 55.541 55.803 0.097 0.000 0.816 276 Q CB 1.325 30.093 28.738 0.049 0.000 1.481 276 Q HN 0.624 nan 8.270 nan 0.000 0.488 277 G N 1.292 110.137 108.800 0.076 0.000 2.596 277 G HA2 -0.345 3.619 3.960 0.007 0.000 0.295 277 G HA3 -0.345 3.619 3.960 0.007 0.000 0.295 277 G C 0.380 175.328 174.900 0.079 0.000 1.240 277 G CA 0.666 45.805 45.100 0.065 0.000 0.985 277 G HN 0.625 nan 8.290 nan 0.000 0.555 278 D N 0.656 121.100 120.400 0.073 0.000 2.144 278 D HA 0.114 4.758 4.640 0.007 0.000 0.199 278 D C 2.789 179.152 176.300 0.105 0.000 0.984 278 D CA 2.107 56.150 54.000 0.073 0.000 0.834 278 D CB -0.758 40.079 40.800 0.062 0.000 0.955 278 D HN 0.785 nan 8.370 nan 0.000 0.465 279 A N 0.916 123.829 122.820 0.154 0.000 1.902 279 A HA -0.215 4.109 4.320 0.007 0.000 0.217 279 A C 2.199 179.962 177.584 0.298 0.000 1.181 279 A CA 1.718 53.904 52.037 0.248 0.000 0.623 279 A CB -0.494 18.695 19.000 0.315 0.000 0.818 279 A HN 0.149 nan 8.150 nan 0.000 0.443 280 R N -0.995 119.662 120.500 0.261 0.000 2.066 280 R HA -0.196 4.148 4.340 0.007 0.000 0.232 280 R C 2.422 178.778 176.300 0.093 0.000 1.131 280 R CA 1.888 58.141 56.100 0.254 0.000 0.955 280 R CB -0.326 30.103 30.300 0.215 0.000 0.851 280 R HN 0.523 nan 8.270 nan 0.000 0.432 281 Q N 0.917 120.757 119.800 0.067 0.000 2.061 281 Q HA -0.200 4.144 4.340 0.007 0.000 0.204 281 Q C 1.924 177.897 176.000 -0.047 0.000 0.984 281 Q CA 2.155 57.967 55.803 0.015 0.000 0.846 281 Q CB -0.070 28.684 28.738 0.028 0.000 0.902 281 Q HN 0.241 nan 8.270 nan 0.000 0.421 282 K N -0.886 119.492 120.400 -0.037 0.000 2.032 282 K HA -0.169 4.155 4.320 0.007 0.000 0.209 282 K C 1.906 178.354 176.600 -0.254 0.000 1.048 282 K CA 1.241 57.472 56.287 -0.094 0.000 0.927 282 K CB -0.327 32.160 32.500 -0.022 0.000 0.712 282 K HN 0.270 nan 8.250 nan 0.000 0.441 283 A N 1.455 124.049 122.820 -0.377 0.000 1.865 283 A HA -0.189 4.135 4.320 0.007 0.000 0.217 283 A C 2.144 179.317 177.584 -0.685 0.000 1.191 283 A CA 1.641 53.086 52.037 -0.988 0.000 0.623 283 A CB -0.841 17.411 19.000 -1.247 0.000 0.826 283 A HN 0.340 nan 8.150 nan 0.000 0.444 284 L N -0.921 120.091 121.223 -0.351 0.000 2.043 284 L HA -0.260 4.084 4.340 0.007 0.000 0.212 284 L C 2.629 179.362 176.870 -0.227 0.000 1.075 284 L CA 2.028 56.744 54.840 -0.207 0.000 0.752 284 L CB -0.418 41.605 42.059 -0.060 0.000 0.891 284 L HN 0.396 nan 8.230 nan 0.000 0.432 285 K N -0.594 119.666 120.400 -0.235 0.000 2.167 285 K HA -0.118 4.206 4.320 0.007 0.000 0.203 285 K C 1.686 178.069 176.600 -0.363 0.000 1.052 285 K CA 1.027 57.176 56.287 -0.231 0.000 0.956 285 K CB -0.073 32.330 32.500 -0.162 0.000 0.735 285 K HN 0.213 nan 8.250 nan 0.000 0.451 286 D N 1.258 121.359 120.400 -0.499 0.000 2.104 286 D HA -0.147 4.497 4.640 0.007 0.000 0.194 286 D C 1.878 177.575 176.300 -1.005 0.000 0.994 286 D CA 1.094 54.561 54.000 -0.889 0.000 0.830 286 D CB -0.177 40.092 40.800 -0.885 0.000 0.959 286 D HN 0.073 nan 8.370 nan 0.000 0.452 287 L N 0.003 120.900 121.223 -0.544 0.000 2.017 287 L HA -0.145 4.199 4.340 0.007 0.000 0.208 287 L C 2.397 179.185 176.870 -0.137 0.000 1.073 287 L CA 0.494 55.229 54.840 -0.175 0.000 0.745 287 L CB -0.383 41.633 42.059 -0.073 0.000 0.894 287 L HN 0.071 nan 8.230 nan 0.000 0.432 288 L N 0.257 121.344 121.223 -0.227 0.000 2.012 288 L HA -0.248 4.096 4.340 0.007 0.000 0.210 288 L C 2.601 179.352 176.870 -0.198 0.000 1.073 288 L CA 1.873 56.563 54.840 -0.250 0.000 0.748 288 L CB -0.612 41.259 42.059 -0.313 0.000 0.891 288 L HN 0.162 nan 8.230 nan 0.000 0.431 289 K N -1.227 119.026 120.400 -0.245 0.000 2.032 289 K HA -0.246 4.078 4.320 0.007 0.000 0.209 289 K C 2.039 178.622 176.600 -0.028 0.000 1.048 289 K CA 2.097 58.272 56.287 -0.187 0.000 0.927 289 K CB -0.460 31.867 32.500 -0.288 0.000 0.712 289 K HN 0.430 nan 8.250 nan 0.000 0.441 290 W N 0.772 122.053 121.300 -0.032 0.000 2.374 290 W HA -0.116 4.548 4.660 0.006 0.000 0.288 290 W C 2.073 178.587 176.519 -0.007 0.000 1.218 290 W CA 0.359 57.696 57.345 -0.014 0.000 1.245 290 W CB -0.970 28.489 29.460 -0.001 0.000 1.126 290 W HN -0.030 nan 8.180 nan 0.000 0.545 291 V N 0.536 120.561 119.914 0.184 0.000 2.358 291 V HA -0.267 3.857 4.120 0.007 0.000 0.246 291 V C 2.307 178.455 176.094 0.091 0.000 1.047 291 V CA 1.432 63.812 62.300 0.133 0.000 1.035 291 V CB -0.927 30.933 31.823 0.062 0.000 0.658 291 V HN 0.042 nan 8.190 nan 0.000 0.452 292 L N -0.340 120.899 121.223 0.025 0.000 2.141 292 L HA -0.142 4.202 4.340 0.007 0.000 0.209 292 L C 2.368 179.260 176.870 0.037 0.000 1.094 292 L CA 1.446 56.290 54.840 0.007 0.000 0.763 292 L CB -0.513 41.520 42.059 -0.044 0.000 0.908 292 L HN 0.382 nan 8.230 nan 0.000 0.437 293 E N -0.276 119.966 120.200 0.069 0.000 2.427 293 E HA -0.008 4.346 4.350 0.007 0.000 0.196 293 E C 1.502 178.141 176.600 0.064 0.000 1.028 293 E CA 0.517 56.962 56.400 0.075 0.000 0.864 293 E CB 0.107 29.879 29.700 0.120 0.000 0.813 293 E HN 0.542 nan 8.360 nan 0.000 0.514 294 G N 1.709 110.552 108.800 0.071 0.000 2.179 294 G HA2 -0.361 3.603 3.960 0.007 0.000 0.260 294 G HA3 -0.361 3.603 3.960 0.007 0.000 0.260 294 G C 0.906 175.826 174.900 0.035 0.000 0.977 294 G CA 0.712 45.839 45.100 0.045 0.000 0.641 294 G HN 0.246 nan 8.290 nan 0.000 0.533 295 K N -0.571 119.860 120.400 0.052 0.000 2.155 295 K HA 0.210 4.534 4.320 0.007 0.000 0.203 295 K C 0.976 177.568 176.600 -0.013 0.000 1.052 295 K CA 0.861 57.137 56.287 -0.017 0.000 0.948 295 K CB 0.250 32.697 32.500 -0.088 0.000 0.728 295 K HN 0.496 nan 8.250 nan 0.000 0.448 296 I N 2.131 122.750 120.570 0.082 0.000 2.382 296 I HA 0.103 4.277 4.170 0.007 0.000 0.285 296 I C -0.352 175.842 176.117 0.128 0.000 1.007 296 I CA -0.554 60.811 61.300 0.109 0.000 1.142 296 I CB 1.609 39.721 38.000 0.186 0.000 1.289 296 I HN 0.047 nan 8.210 nan 0.000 0.453 297 Q N 5.378 125.229 119.800 0.084 0.000 2.306 297 Q HA 0.331 4.675 4.340 0.007 0.000 0.241 297 Q C -1.198 174.892 176.000 0.150 0.000 0.948 297 Q CA -0.479 55.359 55.803 0.059 0.000 0.886 297 Q CB 1.726 30.457 28.738 -0.012 0.000 1.227 297 Q HN 0.554 nan 8.270 nan 0.000 0.457 298 Y N -1.246 119.096 120.300 0.069 0.000 2.487 298 Y HA 0.745 5.299 4.550 0.007 0.000 0.337 298 Y C -0.855 175.084 175.900 0.066 0.000 1.076 298 Y CA -1.223 56.918 58.100 0.068 0.000 1.115 298 Y CB 1.380 39.864 38.460 0.040 0.000 1.235 298 Y HN 0.421 nan 8.280 nan 0.000 0.468 299 K N 1.873 122.377 120.400 0.173 0.000 2.501 299 K HA 0.414 4.738 4.320 0.007 0.000 0.252 299 K C -1.599 175.069 176.600 0.114 0.000 0.934 299 K CA -0.558 55.763 56.287 0.056 0.000 0.797 299 K CB 2.074 34.491 32.500 -0.139 0.000 1.270 299 K HN 0.919 nan 8.250 nan 0.000 0.431 300 E N 1.656 121.924 120.200 0.114 0.000 2.244 300 E HA 0.188 4.542 4.350 0.007 0.000 0.266 300 E C -1.620 175.044 176.600 0.106 0.000 0.914 300 E CA -0.966 55.498 56.400 0.106 0.000 0.794 300 E CB 1.857 31.610 29.700 0.090 0.000 1.210 300 E HN 0.401 nan 8.360 nan 0.000 0.414 301 Y N 2.593 122.883 120.300 -0.017 0.000 2.587 301 Y HA 0.371 4.925 4.550 0.007 0.000 0.328 301 Y C -1.079 174.816 175.900 -0.009 0.000 0.980 301 Y CA -0.548 57.535 58.100 -0.030 0.000 1.272 301 Y CB 0.192 38.626 38.460 -0.043 0.000 1.094 301 Y HN 0.382 nan 8.280 nan 0.000 0.503 302 I N 7.466 127.900 120.570 -0.228 0.000 2.307 302 I HA 0.232 4.406 4.170 0.007 0.000 0.289 302 I C -0.669 175.309 176.117 -0.232 0.000 1.021 302 I CA -0.578 60.642 61.300 -0.134 0.000 1.224 302 I CB 0.667 38.652 38.000 -0.026 0.000 1.376 302 I HN 0.423 nan 8.210 nan 0.000 0.470 303 I N 6.503 126.966 120.570 -0.179 0.000 2.395 303 I HA 0.111 4.285 4.170 0.007 0.000 0.289 303 I C 0.510 176.583 176.117 -0.073 0.000 1.023 303 I CA -0.083 61.122 61.300 -0.157 0.000 1.350 303 I CB 0.600 38.525 38.000 -0.126 0.000 1.409 303 I HN 0.420 nan 8.210 nan 0.000 0.507 304 E N 5.354 125.516 120.200 -0.063 0.000 2.089 304 E HA 0.572 4.926 4.350 0.007 0.000 0.284 304 E C 0.091 176.687 176.600 -0.006 0.000 1.023 304 E CA -0.234 56.150 56.400 -0.027 0.000 0.819 304 E CB 1.139 30.822 29.700 -0.027 0.000 1.076 304 E HN 0.812 nan 8.360 nan 0.000 0.396 305 G N 2.675 111.486 108.800 0.018 0.000 3.233 305 G HA2 -0.248 3.716 3.960 0.007 0.000 0.686 305 G HA3 -0.248 3.716 3.960 0.007 0.000 0.686 305 G C -0.046 174.929 174.900 0.125 0.000 1.153 305 G CA -0.565 44.578 45.100 0.071 0.000 0.853 305 G HN 0.474 nan 8.290 nan 0.000 0.582 306 F N 1.661 121.635 119.950 0.040 0.000 2.202 306 F HA -0.119 4.412 4.527 0.007 0.000 0.301 306 F C 2.549 178.532 175.800 0.305 0.000 1.082 306 F CA 2.452 60.521 58.000 0.115 0.000 1.313 306 F CB 0.324 39.379 39.000 0.093 0.000 1.024 306 F HN 0.614 nan 8.300 nan 0.000 0.495 307 E N -0.706 119.675 120.200 0.302 0.000 2.418 307 E HA -0.138 4.216 4.350 0.007 0.000 0.197 307 E C 0.634 177.380 176.600 0.243 0.000 1.026 307 E CA 0.636 57.256 56.400 0.367 0.000 0.862 307 E CB -0.843 29.019 29.700 0.269 0.000 0.799 307 E HN 0.491 nan 8.360 nan 0.000 0.518 308 N N 0.452 119.176 118.700 0.039 0.000 2.276 308 N HA 0.124 4.868 4.740 0.007 0.000 0.212 308 N C 1.246 176.588 175.510 -0.281 0.000 1.127 308 N CA -0.010 52.981 53.050 -0.097 0.000 0.834 308 N CB 0.260 38.710 38.487 -0.061 0.000 1.014 308 N HN 0.211 nan 8.380 nan 0.000 0.491 309 M N 1.381 120.704 119.600 -0.461 0.000 2.077 309 M HA 0.000 4.484 4.480 0.007 0.000 0.261 309 M C -1.009 174.815 176.300 -0.792 0.000 1.070 309 M CA 1.786 56.663 55.300 -0.706 0.000 1.125 309 M CB -0.705 31.324 32.600 -0.951 0.000 1.339 309 M HN -0.119 nan 8.290 nan 0.000 0.409 310 P HA -0.160 nan 4.420 nan 0.000 0.216 310 P C 1.029 178.022 177.300 -0.511 0.000 1.153 310 P CA 2.303 64.808 63.100 -0.992 0.000 0.858 310 P CB -0.308 30.439 31.700 -1.588 0.000 0.789 311 A N -0.224 122.354 122.820 -0.403 0.000 1.940 311 A HA -0.153 4.172 4.320 0.007 0.000 0.219 311 A C 2.325 179.822 177.584 -0.144 0.000 1.176 311 A CA 2.210 54.120 52.037 -0.213 0.000 0.631 311 A CB -1.604 17.305 19.000 -0.151 0.000 0.814 311 A HN 0.209 nan 8.150 nan 0.000 0.446 312 A N -1.077 121.645 122.820 -0.164 0.000 1.902 312 A HA -0.016 4.308 4.320 0.007 0.000 0.217 312 A C 2.034 179.612 177.584 -0.010 0.000 1.181 312 A CA 1.658 53.651 52.037 -0.073 0.000 0.623 312 A CB -0.715 18.207 19.000 -0.129 0.000 0.818 312 A HN 0.678 nan 8.150 nan 0.000 0.443 313 F N 0.449 120.265 119.950 -0.224 0.000 2.075 313 F HA -0.161 4.370 4.527 0.006 0.000 0.297 313 F C 2.296 178.061 175.800 -0.057 0.000 1.113 313 F CA 1.968 59.901 58.000 -0.111 0.000 1.218 313 F CB -0.533 38.456 39.000 -0.019 0.000 0.984 313 F HN 0.161 nan 8.300 nan 0.000 0.472 314 M N -0.109 119.352 119.600 -0.233 0.000 2.117 314 M HA -0.120 4.364 4.480 0.007 0.000 0.262 314 M C 2.468 178.628 176.300 -0.232 0.000 1.065 314 M CA 1.758 56.878 55.300 -0.299 0.000 1.114 314 M CB -1.284 31.221 32.600 -0.159 0.000 1.361 314 M HN 0.330 nan 8.290 nan 0.000 0.408 315 G N 0.130 108.839 108.800 -0.150 0.000 2.418 315 G HA2 -0.220 3.744 3.960 0.007 0.000 0.217 315 G HA3 -0.220 3.744 3.960 0.007 0.000 0.217 315 G C 1.534 176.345 174.900 -0.148 0.000 1.158 315 G CA 0.578 45.605 45.100 -0.122 0.000 0.771 315 G HN 0.319 nan 8.290 nan 0.000 0.545 316 M N 0.520 120.051 119.600 -0.116 0.000 2.067 316 M HA 0.022 4.506 4.480 0.007 0.000 0.260 316 M C 2.550 178.783 176.300 -0.112 0.000 1.069 316 M CA 1.390 56.627 55.300 -0.106 0.000 1.117 316 M CB -0.701 31.890 32.600 -0.015 0.000 1.334 316 M HN 0.238 nan 8.290 nan 0.000 0.407 317 L N 0.048 121.173 121.223 -0.163 0.000 2.187 317 L HA -0.220 4.124 4.340 0.007 0.000 0.213 317 L C 2.128 178.978 176.870 -0.033 0.000 1.100 317 L CA 1.073 55.861 54.840 -0.088 0.000 0.765 317 L CB -0.721 41.253 42.059 -0.141 0.000 0.904 317 L HN 0.258 nan 8.230 nan 0.000 0.437 318 K N -0.007 120.293 120.400 -0.167 0.000 2.404 318 K HA 0.150 4.474 4.320 0.007 0.000 0.194 318 K C 1.145 177.653 176.600 -0.154 0.000 1.023 318 K CA 0.733 56.882 56.287 -0.231 0.000 1.094 318 K CB 0.642 32.934 32.500 -0.346 0.000 0.841 318 K HN 0.370 nan 8.250 nan 0.000 0.523 319 G N 2.076 110.797 108.800 -0.131 0.000 2.143 319 G HA2 -0.237 3.727 3.960 0.007 0.000 0.249 319 G HA3 -0.237 3.727 3.960 0.007 0.000 0.249 319 G C 0.450 175.228 174.900 -0.204 0.000 0.981 319 G CA 0.457 45.477 45.100 -0.133 0.000 0.665 319 G HN 0.250 nan 8.290 nan 0.000 0.528 320 D N 0.941 121.189 120.400 -0.254 0.000 2.144 320 D HA -0.059 4.585 4.640 0.007 0.000 0.199 320 D C 1.546 177.423 176.300 -0.704 0.000 0.984 320 D CA 1.235 55.028 54.000 -0.346 0.000 0.834 320 D CB -0.145 40.505 40.800 -0.250 0.000 0.955 320 D HN 0.800 nan 8.370 nan 0.000 0.465 321 N N 1.262 119.473 118.700 -0.815 0.000 2.520 321 N HA 0.008 4.752 4.740 0.007 0.000 0.273 321 N C -0.409 174.799 175.510 -0.503 0.000 1.155 321 N CA -0.201 52.200 53.050 -1.082 0.000 0.967 321 N CB 1.764 39.916 38.487 -0.558 0.000 1.092 321 N HN 0.115 nan 8.380 nan 0.000 0.457 322 L N 1.959 122.962 121.223 -0.367 0.000 2.265 322 L HA 0.460 4.804 4.340 0.007 0.000 0.289 322 L C 0.795 177.596 176.870 -0.117 0.000 1.033 322 L CA 0.275 54.992 54.840 -0.205 0.000 0.814 322 L CB 0.140 42.060 42.059 -0.232 0.000 1.203 322 L HN 1.033 nan 8.230 nan 0.000 0.423 323 G N 3.513 112.266 108.800 -0.077 0.000 2.698 323 G HA2 -0.312 3.652 3.960 0.007 0.000 0.233 323 G HA3 -0.312 3.652 3.960 0.007 0.000 0.233 323 G C -0.681 174.245 174.900 0.043 0.000 1.352 323 G CA -0.189 44.914 45.100 0.005 0.000 0.879 323 G HN 0.841 nan 8.290 nan 0.000 0.567 324 K N 0.492 120.939 120.400 0.079 0.000 2.412 324 K HA 0.511 4.835 4.320 0.007 0.000 0.281 324 K C 0.607 177.277 176.600 0.116 0.000 1.027 324 K CA 0.780 57.120 56.287 0.089 0.000 0.989 324 K CB 0.081 32.632 32.500 0.085 0.000 0.935 324 K HN 0.642 nan 8.250 nan 0.000 0.475 325 T N 5.774 120.398 114.554 0.117 0.000 2.761 325 T HA 0.368 4.722 4.350 0.007 0.000 0.296 325 T C -0.194 174.564 174.700 0.096 0.000 0.934 325 T CA -0.415 61.780 62.100 0.158 0.000 1.091 325 T CB 0.195 69.146 68.868 0.138 0.000 0.896 325 T HN 0.308 nan 8.240 nan 0.000 0.515 326 I N 3.718 124.339 120.570 0.084 0.000 2.499 326 I HA 0.315 4.489 4.170 0.007 0.000 0.288 326 I C -0.318 175.831 176.117 0.054 0.000 1.048 326 I CA -0.954 60.386 61.300 0.067 0.000 1.062 326 I CB 2.078 40.120 38.000 0.070 0.000 1.238 326 I HN 0.326 nan 8.210 nan 0.000 0.426 327 V N 6.391 126.326 119.914 0.035 0.000 2.364 327 V HA 0.273 4.397 4.120 0.007 0.000 0.272 327 V C 0.480 176.630 176.094 0.094 0.000 1.036 327 V CA -0.831 61.475 62.300 0.010 0.000 0.880 327 V CB 1.475 33.245 31.823 -0.089 0.000 0.991 327 V HN 0.618 nan 8.190 nan 0.000 0.460 328 K N 4.478 124.927 120.400 0.081 0.000 2.316 328 K HA 0.594 4.918 4.320 0.007 0.000 0.289 328 K C 0.488 177.041 176.600 -0.079 0.000 1.070 328 K CA -0.288 55.985 56.287 -0.023 0.000 0.928 328 K CB 0.878 33.392 32.500 0.024 0.000 1.039 328 K HN 0.831 nan 8.250 nan 0.000 0.480 329 A N 0.000 122.727 122.820 -0.155 0.000 2.254 329 A HA 0.000 4.324 4.320 0.007 0.000 0.244 329 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 329 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486