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 3kgx_1_A DATA FIRST_RESID 27 DATA SEQUENCE QLLVPPPEAL SKPLSVPTRL LLGPGPSNLA PRVLAAGSLR MIGHMQKEML DATA SEQUENCE QIMEEIKQGI QYVFQTRNPL TLVVSGSGHC AMETALFNLL EPGDSFLTGT DATA SEQUENCE NGIWGMRAAE IADRIGARVH QMIKKPGEHY TLQEVEEGLA QHKPVLLFLV DATA SEQUENCE HGESSTGVVQ PLDGFGELCH RYQCLLLVDS VASLGGVPIY MDQQGIDIMY DATA SEQUENCE SSSQKVLNAP PGISLISFND KAKYKVYSRK TKPVSFYTDI TYLAKLWGCE DATA SEQUENCE GXXXVIHHTT PVTSLYCLRE SLALIAEQGL ENCWRRHREA TAHLHKHLQE DATA SEQUENCE MGLKFFVKDP EIRLPTITTV TVPAGYNWRD IVSYVLDHFS IEISGGLGPT DATA SEQUENCE EERVLRIGLL GYNATTENVD RVAEALREAL QHCPKN 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 176.000 176.000 0.001 0.000 1.003 27 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 27 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 28 L N 2.439 123.663 121.223 0.001 0.000 2.417 28 L HA 0.385 4.854 4.340 0.214 0.000 0.268 28 L C 1.863 178.734 176.870 0.001 0.000 1.158 28 L CA -0.389 54.452 54.840 0.001 0.000 0.819 28 L CB 0.882 42.942 42.059 0.001 0.000 1.112 28 L HN 0.955 nan 8.230 nan 0.000 0.458 29 L N 3.654 124.877 121.223 0.001 0.000 1.989 29 L HA -0.080 4.389 4.340 0.214 0.000 0.211 29 L C 0.588 177.459 176.870 0.001 0.000 1.071 29 L CA 1.790 56.631 54.840 0.001 0.000 0.749 29 L CB 0.128 42.187 42.059 0.001 0.000 0.890 29 L HN 0.323 nan 8.230 nan 0.000 0.431 30 V N 2.064 121.979 119.914 0.002 0.000 2.370 30 V HA 0.402 4.651 4.120 0.214 0.000 0.283 30 V C -1.947 174.148 176.094 0.002 0.000 1.023 30 V CA -1.403 60.898 62.300 0.002 0.000 0.857 30 V CB 0.656 32.481 31.823 0.002 0.000 0.985 30 V HN 0.300 nan 8.190 nan 0.000 0.443 31 P HA 0.467 nan 4.420 nan 0.000 0.278 31 P C -2.831 174.470 177.300 0.003 0.000 1.266 31 P CA -1.998 61.103 63.100 0.002 0.000 0.807 31 P CB 0.016 31.718 31.700 0.002 0.000 1.094 32 P HA 0.210 nan 4.420 nan 0.000 0.263 32 P C -2.264 175.038 177.300 0.003 0.000 1.195 32 P CA -0.498 62.604 63.100 0.003 0.000 0.762 32 P CB -1.263 30.439 31.700 0.003 0.000 0.799 33 P HA 0.111 nan 4.420 nan 0.000 0.266 33 P C 1.190 178.492 177.300 0.004 0.000 1.215 33 P CA 0.327 63.430 63.100 0.004 0.000 0.763 33 P CB 0.386 32.089 31.700 0.005 0.000 0.806 34 E N 3.310 123.512 120.200 0.003 0.000 2.118 34 E HA -0.228 4.251 4.350 0.214 0.000 0.195 34 E C 2.044 178.646 176.600 0.003 0.000 0.992 34 E CA 1.772 58.173 56.400 0.002 0.000 0.804 34 E CB -1.221 28.480 29.700 0.002 0.000 0.741 34 E HN 0.530 nan 8.360 nan 0.000 0.458 35 A N 0.357 123.179 122.820 0.003 0.000 1.986 35 A HA -0.023 4.425 4.320 0.214 0.000 0.220 35 A C 2.443 180.030 177.584 0.004 0.000 1.171 35 A CA 1.555 53.594 52.037 0.004 0.000 0.640 35 A CB -0.398 18.605 19.000 0.004 0.000 0.811 35 A HN 0.503 nan 8.150 nan 0.000 0.451 36 L N 0.468 121.694 121.223 0.005 0.000 2.376 36 L HA -0.097 4.371 4.340 0.214 0.000 0.219 36 L C 2.676 179.549 176.870 0.005 0.000 1.133 36 L CA 1.053 55.896 54.840 0.006 0.000 0.816 36 L CB -0.316 41.746 42.059 0.006 0.000 0.933 36 L HN 0.590 nan 8.230 nan 0.000 0.449 37 S N -0.572 115.131 115.700 0.004 0.000 2.474 37 S HA -0.046 4.552 4.470 0.214 0.000 0.235 37 S C 1.112 175.714 174.600 0.003 0.000 0.997 37 S CA 0.575 58.777 58.200 0.003 0.000 0.949 37 S CB -0.651 62.550 63.200 0.003 0.000 0.766 37 S HN 0.332 nan 8.310 nan 0.000 0.517 38 K N 2.223 122.625 120.400 0.003 0.000 2.174 38 K HA 0.657 5.105 4.320 0.214 0.000 0.275 38 K C -2.643 173.959 176.600 0.004 0.000 1.015 38 K CA -2.150 54.138 56.287 0.003 0.000 0.933 38 K CB -1.113 31.389 32.500 0.002 0.000 1.025 38 K HN 0.308 nan 8.250 nan 0.000 0.463 39 P HA 0.142 nan 4.420 nan 0.000 0.269 39 P C -0.524 176.780 177.300 0.006 0.000 1.209 39 P CA -0.724 62.379 63.100 0.005 0.000 0.776 39 P CB 0.387 32.090 31.700 0.004 0.000 0.876 40 L N 2.784 124.012 121.223 0.007 0.000 2.360 40 L HA 0.334 4.803 4.340 0.214 0.000 0.276 40 L C -0.196 176.679 176.870 0.009 0.000 1.121 40 L CA 0.687 55.532 54.840 0.009 0.000 0.845 40 L CB -0.297 41.768 42.059 0.011 0.000 1.143 40 L HN 0.486 nan 8.230 nan 0.000 0.452 41 S N 3.873 119.578 115.700 0.008 0.000 2.571 41 S HA 0.821 5.420 4.470 0.214 0.000 0.284 41 S C -0.922 173.684 174.600 0.010 0.000 1.128 41 S CA -0.866 57.338 58.200 0.008 0.000 0.970 41 S CB 1.653 64.856 63.200 0.005 0.000 1.039 41 S HN 0.378 nan 8.310 nan 0.000 0.485 42 V N 3.655 123.577 119.914 0.012 0.000 2.483 42 V HA 0.568 4.817 4.120 0.214 0.000 0.297 42 V C -1.937 174.167 176.094 0.015 0.000 1.027 42 V CA -1.361 60.949 62.300 0.016 0.000 0.855 42 V CB 1.372 33.207 31.823 0.020 0.000 0.995 42 V HN 0.973 nan 8.190 nan 0.000 0.424 43 P HA 0.303 nan 4.420 nan 0.000 0.274 43 P C -0.388 176.925 177.300 0.022 0.000 1.246 43 P CA -0.248 62.860 63.100 0.013 0.000 0.795 43 P CB 0.566 32.271 31.700 0.008 0.000 1.006 44 T N 2.765 117.332 114.554 0.022 0.000 2.738 44 T HA 0.371 4.850 4.350 0.214 0.000 0.298 44 T C 0.278 175.000 174.700 0.037 0.000 0.962 44 T CA -0.364 61.755 62.100 0.031 0.000 0.972 44 T CB 0.187 69.073 68.868 0.029 0.000 0.928 44 T HN 0.292 nan 8.240 nan 0.000 0.474 45 R N 1.805 122.333 120.500 0.047 0.000 2.808 45 R HA 0.514 4.983 4.340 0.214 0.000 0.272 45 R C -1.354 174.986 176.300 0.067 0.000 0.995 45 R CA -1.186 54.947 56.100 0.055 0.000 0.917 45 R CB 2.000 32.332 30.300 0.052 0.000 1.217 45 R HN 0.328 nan 8.270 nan 0.000 0.471 46 L N 3.141 124.407 121.223 0.072 0.000 2.261 46 L HA 0.345 4.814 4.340 0.214 0.000 0.289 46 L C -0.999 175.914 176.870 0.073 0.000 1.059 46 L CA 0.045 54.929 54.840 0.073 0.000 0.816 46 L CB 0.657 42.756 42.059 0.066 0.000 1.191 46 L HN 0.441 nan 8.230 nan 0.000 0.431 47 L N 7.261 128.531 121.223 0.078 0.000 2.288 47 L HA 0.287 4.755 4.340 0.214 0.000 0.283 47 L C 0.197 177.112 176.870 0.074 0.000 1.072 47 L CA -0.100 54.787 54.840 0.077 0.000 0.862 47 L CB 0.299 42.406 42.059 0.080 0.000 1.245 47 L HN 0.650 nan 8.230 nan 0.000 0.432 48 L N 2.988 124.250 121.223 0.066 0.000 2.984 48 L HA 0.340 4.809 4.340 0.214 0.000 0.246 48 L C 1.118 178.026 176.870 0.063 0.000 1.268 48 L CA -0.263 54.613 54.840 0.060 0.000 1.054 48 L CB 0.261 42.346 42.059 0.044 0.000 1.393 48 L HN 0.629 nan 8.230 nan 0.000 0.532 49 G N 0.358 109.200 108.800 0.070 0.000 2.583 49 G HA2 0.311 4.399 3.960 0.214 0.000 0.280 49 G HA3 0.311 4.399 3.960 0.214 0.000 0.280 49 G C -1.842 173.103 174.900 0.075 0.000 1.376 49 G CA -0.695 44.447 45.100 0.070 0.000 1.043 49 G HN -0.029 nan 8.290 nan 0.000 0.538 50 P HA 0.194 nan 4.420 nan 0.000 0.242 50 P C 0.532 177.891 177.300 0.099 0.000 1.197 50 P CA 1.079 64.235 63.100 0.093 0.000 0.765 50 P CB 0.241 32.004 31.700 0.104 0.000 0.936 51 G N 0.738 109.593 108.800 0.091 0.000 2.348 51 G HA2 0.130 4.219 3.960 0.214 0.000 0.606 51 G HA3 0.130 4.219 3.960 0.214 0.000 0.606 51 G C -3.306 171.646 174.900 0.086 0.000 1.466 51 G CA -0.931 44.220 45.100 0.086 0.000 0.950 51 G HN -0.095 nan 8.290 nan 0.000 0.657 52 P HA 0.497 nan 4.420 nan 0.000 0.274 52 P C 0.434 177.780 177.300 0.077 0.000 1.237 52 P CA -0.093 63.050 63.100 0.071 0.000 0.793 52 P CB 1.255 32.993 31.700 0.064 0.000 0.977 53 S N 0.777 116.526 115.700 0.082 0.000 2.713 53 S HA 0.333 4.932 4.470 0.214 0.000 0.283 53 S C 0.135 174.795 174.600 0.101 0.000 1.161 53 S CA -0.829 57.430 58.200 0.099 0.000 0.999 53 S CB 0.099 63.367 63.200 0.114 0.000 1.039 53 S HN 0.405 nan 8.310 nan 0.000 0.548 54 N N 0.137 118.915 118.700 0.130 0.000 2.479 54 N HA 0.297 5.165 4.740 0.214 0.000 0.257 54 N C -0.681 174.891 175.510 0.103 0.000 1.232 54 N CA -0.173 52.958 53.050 0.135 0.000 0.920 54 N CB 0.116 38.725 38.487 0.203 0.000 1.105 54 N HN 0.483 nan 8.380 nan 0.000 0.444 55 L N 1.570 122.807 121.223 0.023 0.000 2.349 55 L HA 0.418 4.886 4.340 0.214 0.000 0.275 55 L C 0.728 177.426 176.870 -0.286 0.000 1.115 55 L CA -0.868 53.931 54.840 -0.067 0.000 0.820 55 L CB 0.678 42.712 42.059 -0.042 0.000 1.135 55 L HN 0.555 nan 8.230 nan 0.000 0.445 56 A N 4.604 127.186 122.820 -0.397 0.000 2.386 56 A HA 0.320 4.768 4.320 0.214 0.000 0.248 56 A C -1.578 175.750 177.584 -0.427 0.000 1.082 56 A CA -1.078 50.510 52.037 -0.749 0.000 0.789 56 A CB 0.022 18.770 19.000 -0.419 0.000 1.025 56 A HN 0.607 nan 8.150 nan 0.000 0.490 57 P HA -0.191 nan 4.420 nan 0.000 0.216 57 P C 1.653 178.889 177.300 -0.107 0.000 1.157 57 P CA 1.560 64.557 63.100 -0.172 0.000 0.880 57 P CB 0.034 31.674 31.700 -0.100 0.000 0.791 58 R N -0.371 120.072 120.500 -0.096 0.000 2.120 58 R HA -0.095 4.373 4.340 0.214 0.000 0.234 58 R C 1.882 178.156 176.300 -0.044 0.000 1.123 58 R CA 1.195 57.263 56.100 -0.054 0.000 0.975 58 R CB -0.626 29.651 30.300 -0.038 0.000 0.866 58 R HN 0.059 nan 8.270 nan 0.000 0.446 59 V N 0.988 120.867 119.914 -0.059 0.000 2.379 59 V HA -0.210 4.038 4.120 0.214 0.000 0.245 59 V C 2.278 178.359 176.094 -0.022 0.000 1.044 59 V CA 1.393 63.675 62.300 -0.029 0.000 1.036 59 V CB -0.327 31.474 31.823 -0.036 0.000 0.664 59 V HN 0.305 nan 8.190 nan 0.000 0.453 60 L N 0.326 121.518 121.223 -0.051 0.000 2.012 60 L HA -0.208 4.260 4.340 0.214 0.000 0.210 60 L C 2.765 179.625 176.870 -0.016 0.000 1.073 60 L CA 1.804 56.625 54.840 -0.032 0.000 0.748 60 L CB -0.838 41.193 42.059 -0.046 0.000 0.891 60 L HN 0.362 nan 8.230 nan 0.000 0.431 61 A N -0.057 122.748 122.820 -0.025 0.000 1.908 61 A HA -0.206 4.243 4.320 0.214 0.000 0.218 61 A C 2.521 180.095 177.584 -0.017 0.000 1.181 61 A CA 1.815 53.839 52.037 -0.022 0.000 0.627 61 A CB -0.826 18.156 19.000 -0.031 0.000 0.818 61 A HN 0.419 nan 8.150 nan 0.000 0.445 62 A N -0.484 122.332 122.820 -0.007 0.000 1.978 62 A HA 0.089 4.538 4.320 0.214 0.000 0.220 62 A C 2.355 179.983 177.584 0.074 0.000 1.170 62 A CA 1.854 53.901 52.037 0.016 0.000 0.636 62 A CB -1.372 17.663 19.000 0.058 0.000 0.810 62 A HN 0.823 nan 8.150 nan 0.000 0.448 63 G N -0.199 108.637 108.800 0.060 0.000 2.462 63 G HA2 -0.146 3.943 3.960 0.214 0.000 0.220 63 G HA3 -0.146 3.943 3.960 0.214 0.000 0.220 63 G C 1.451 176.396 174.900 0.074 0.000 1.121 63 G CA 1.513 46.656 45.100 0.072 0.000 0.758 63 G HN 1.006 nan 8.290 nan 0.000 0.559 64 S N -0.520 115.209 115.700 0.050 0.000 2.601 64 S HA 0.481 5.080 4.470 0.214 0.000 0.244 64 S C 0.457 175.077 174.600 0.033 0.000 1.001 64 S CA -0.666 57.558 58.200 0.040 0.000 0.984 64 S CB -0.013 63.199 63.200 0.019 0.000 0.842 64 S HN 0.137 nan 8.310 nan 0.000 0.474 65 L N 2.289 123.536 121.223 0.041 0.000 2.439 65 L HA 0.336 4.804 4.340 0.214 0.000 0.269 65 L C 0.998 177.917 176.870 0.082 0.000 1.179 65 L CA -0.557 54.263 54.840 -0.033 0.000 0.828 65 L CB 0.474 42.352 42.059 -0.302 0.000 1.106 65 L HN 0.193 nan 8.230 nan 0.000 0.467 66 R N 1.950 122.467 120.500 0.029 0.000 2.738 66 R HA 0.219 4.688 4.340 0.214 0.000 0.268 66 R C -0.162 176.235 176.300 0.162 0.000 1.062 66 R CA -0.646 55.495 56.100 0.069 0.000 1.158 66 R CB 0.386 30.698 30.300 0.021 0.000 1.046 66 R HN 0.419 nan 8.270 nan 0.000 0.493 67 M N 2.934 122.601 119.600 0.111 0.000 2.241 67 M HA 0.285 4.894 4.480 0.214 0.000 0.335 67 M C 0.278 176.612 176.300 0.056 0.000 1.122 67 M CA 0.160 55.511 55.300 0.084 0.000 1.164 67 M CB 0.315 32.917 32.600 0.003 0.000 1.459 67 M HN 0.567 nan 8.290 nan 0.000 0.461 68 I N -1.636 118.951 120.570 0.029 0.000 3.074 68 I HA 0.819 5.118 4.170 0.214 0.000 0.310 68 I C 0.287 176.331 176.117 -0.122 0.000 1.153 68 I CA -1.270 60.020 61.300 -0.017 0.000 0.993 68 I CB 1.820 39.837 38.000 0.029 0.000 1.237 68 I HN 0.614 nan 8.210 nan 0.000 0.443 69 G N 0.573 109.308 108.800 -0.107 0.000 2.491 69 G HA2 0.190 4.279 3.960 0.214 0.000 0.242 69 G HA3 0.190 4.279 3.960 0.214 0.000 0.242 69 G C 0.116 174.921 174.900 -0.159 0.000 1.266 69 G CA -0.087 44.925 45.100 -0.147 0.000 0.844 69 G HN 0.910 nan 8.290 nan 0.000 0.571 70 H N 1.806 120.854 119.070 -0.036 0.000 2.387 70 H HA -0.113 4.571 4.556 0.214 0.000 0.299 70 H C 2.692 177.960 175.328 -0.099 0.000 1.099 70 H CA 2.469 58.476 56.048 -0.069 0.000 1.315 70 H CB 0.147 29.877 29.762 -0.054 0.000 1.380 70 H HN 0.546 nan 8.280 nan 0.000 0.513 71 M N 0.320 119.934 119.600 0.023 0.000 2.383 71 M HA 0.147 4.755 4.480 0.214 0.000 0.247 71 M C 0.630 176.899 176.300 -0.051 0.000 1.117 71 M CA 0.281 55.553 55.300 -0.047 0.000 0.995 71 M CB -0.008 32.546 32.600 -0.077 0.000 1.480 71 M HN 0.034 nan 8.290 nan 0.000 0.485 72 Q N 0.788 120.565 119.800 -0.039 0.000 2.394 72 Q HA 0.120 4.589 4.340 0.214 0.000 0.248 72 Q C 1.057 177.036 176.000 -0.035 0.000 0.992 72 Q CA 0.094 55.877 55.803 -0.034 0.000 0.888 72 Q CB 1.027 29.749 28.738 -0.027 0.000 1.257 72 Q HN 0.761 nan 8.270 nan 0.000 0.462 73 K N 1.879 122.262 120.400 -0.028 0.000 2.107 73 K HA -0.274 4.174 4.320 0.214 0.000 0.211 73 K C 1.004 177.593 176.600 -0.020 0.000 1.049 73 K CA 2.208 58.480 56.287 -0.025 0.000 0.927 73 K CB 0.267 32.755 32.500 -0.020 0.000 0.714 73 K HN 0.459 nan 8.250 nan 0.000 0.452 74 E N -0.031 120.162 120.200 -0.011 0.000 2.152 74 E HA -0.139 4.340 4.350 0.214 0.000 0.192 74 E C 1.744 178.351 176.600 0.013 0.000 0.983 74 E CA 1.080 57.481 56.400 0.002 0.000 0.818 74 E CB -0.124 29.581 29.700 0.007 0.000 0.758 74 E HN 0.259 nan 8.360 nan 0.000 0.467 75 M N 0.134 119.734 119.600 -0.001 0.000 2.156 75 M HA 0.003 4.612 4.480 0.214 0.000 0.264 75 M C 1.624 177.890 176.300 -0.057 0.000 1.067 75 M CA 1.400 56.692 55.300 -0.014 0.000 1.131 75 M CB -0.128 32.448 32.600 -0.039 0.000 1.368 75 M HN 0.085 nan 8.290 nan 0.000 0.416 76 L N -0.694 120.488 121.223 -0.067 0.000 2.042 76 L HA -0.234 4.234 4.340 0.214 0.000 0.210 76 L C 2.531 179.374 176.870 -0.045 0.000 1.076 76 L CA 1.518 56.308 54.840 -0.084 0.000 0.749 76 L CB -1.037 40.979 42.059 -0.073 0.000 0.893 76 L HN 0.335 nan 8.230 nan 0.000 0.432 77 Q N 0.888 120.677 119.800 -0.019 0.000 2.050 77 Q HA -0.177 4.291 4.340 0.214 0.000 0.202 77 Q C 2.062 178.075 176.000 0.022 0.000 0.980 77 Q CA 1.762 57.566 55.803 0.002 0.000 0.840 77 Q CB -0.310 28.429 28.738 0.003 0.000 0.898 77 Q HN 0.469 nan 8.270 nan 0.000 0.424 78 I N -0.321 120.268 120.570 0.032 0.000 2.208 78 I HA -0.323 3.976 4.170 0.214 0.000 0.245 78 I C 2.305 178.471 176.117 0.081 0.000 1.097 78 I CA 1.337 62.678 61.300 0.069 0.000 1.363 78 I CB -0.255 37.814 38.000 0.114 0.000 1.051 78 I HN 0.320 nan 8.210 nan 0.000 0.413 79 M N -0.225 119.388 119.600 0.021 0.000 2.117 79 M HA -0.228 4.381 4.480 0.214 0.000 0.262 79 M C 2.283 178.695 176.300 0.186 0.000 1.065 79 M CA 1.668 56.995 55.300 0.044 0.000 1.114 79 M CB -0.386 32.012 32.600 -0.336 0.000 1.361 79 M HN 0.095 nan 8.290 nan 0.000 0.408 80 E N 1.021 121.275 120.200 0.090 0.000 2.051 80 E HA -0.197 4.282 4.350 0.214 0.000 0.192 80 E C 1.624 178.280 176.600 0.093 0.000 0.991 80 E CA 1.749 58.204 56.400 0.092 0.000 0.799 80 E CB -0.079 29.649 29.700 0.046 0.000 0.748 80 E HN 0.497 nan 8.360 nan 0.000 0.449 81 E N -0.174 120.073 120.200 0.078 0.000 2.077 81 E HA -0.147 4.331 4.350 0.214 0.000 0.193 81 E C 2.289 178.937 176.600 0.080 0.000 0.989 81 E CA 1.180 57.619 56.400 0.064 0.000 0.800 81 E CB -0.188 29.542 29.700 0.051 0.000 0.746 81 E HN 0.356 nan 8.360 nan 0.000 0.452 82 I N 1.247 121.891 120.570 0.124 0.000 2.179 82 I HA -0.308 3.991 4.170 0.214 0.000 0.242 82 I C 2.598 178.756 176.117 0.068 0.000 1.088 82 I CA 1.212 62.587 61.300 0.124 0.000 1.357 82 I CB -0.183 37.950 38.000 0.221 0.000 1.051 82 I HN 0.029 nan 8.210 nan 0.000 0.409 83 K N 0.880 121.346 120.400 0.111 0.000 2.032 83 K HA -0.256 4.193 4.320 0.214 0.000 0.209 83 K C 2.153 178.755 176.600 0.003 0.000 1.048 83 K CA 1.656 57.961 56.287 0.031 0.000 0.927 83 K CB -0.077 32.486 32.500 0.105 0.000 0.712 83 K HN 0.322 nan 8.250 nan 0.000 0.441 84 Q N -0.647 119.176 119.800 0.040 0.000 2.096 84 Q HA -0.127 4.342 4.340 0.214 0.000 0.204 84 Q C 2.166 178.202 176.000 0.060 0.000 0.982 84 Q CA 1.507 57.336 55.803 0.043 0.000 0.850 84 Q CB -0.226 28.535 28.738 0.039 0.000 0.901 84 Q HN 0.568 nan 8.270 nan 0.000 0.422 85 G N 0.869 109.700 108.800 0.051 0.000 2.402 85 G HA2 -0.208 3.881 3.960 0.214 0.000 0.216 85 G HA3 -0.208 3.881 3.960 0.214 0.000 0.216 85 G C 1.407 176.344 174.900 0.061 0.000 1.162 85 G CA 0.587 45.736 45.100 0.082 0.000 0.777 85 G HN 0.221 nan 8.290 nan 0.000 0.539 86 I N 0.231 120.761 120.570 -0.067 0.000 2.226 86 I HA -0.210 4.088 4.170 0.214 0.000 0.245 86 I C 2.998 178.960 176.117 -0.257 0.000 1.100 86 I CA 1.132 62.268 61.300 -0.273 0.000 1.374 86 I CB -0.354 37.353 38.000 -0.489 0.000 1.057 86 I HN 0.211 nan 8.210 nan 0.000 0.413 87 Q N -0.190 119.536 119.800 -0.123 0.000 2.112 87 Q HA -0.283 4.186 4.340 0.214 0.000 0.206 87 Q C 2.197 178.249 176.000 0.086 0.000 0.987 87 Q CA 2.200 57.997 55.803 -0.011 0.000 0.858 87 Q CB -0.381 28.373 28.738 0.028 0.000 0.905 87 Q HN 0.534 nan 8.270 nan 0.000 0.420 88 Y N 0.568 120.875 120.300 0.010 0.000 2.114 88 Y HA -0.225 4.453 4.550 0.213 0.000 0.284 88 Y C 2.032 177.972 175.900 0.068 0.000 1.143 88 Y CA 1.313 59.433 58.100 0.033 0.000 1.135 88 Y CB -0.331 38.134 38.460 0.008 0.000 0.980 88 Y HN -0.149 nan 8.280 nan 0.000 0.499 89 V N -0.422 119.443 119.914 -0.081 0.000 2.427 89 V HA -0.258 3.990 4.120 0.214 0.000 0.248 89 V C 2.115 178.264 176.094 0.092 0.000 1.051 89 V CA 1.786 64.043 62.300 -0.073 0.000 1.048 89 V CB -0.908 30.984 31.823 0.116 0.000 0.666 89 V HN 0.297 nan 8.190 nan 0.000 0.456 90 F N -0.509 119.372 119.950 -0.114 0.000 2.407 90 F HA 0.103 4.758 4.527 0.214 0.000 0.299 90 F C 1.458 177.204 175.800 -0.090 0.000 1.097 90 F CA 0.000 57.943 58.000 -0.094 0.000 1.422 90 F CB -0.477 38.486 39.000 -0.061 0.000 1.067 90 F HN 0.191 nan 8.300 nan 0.000 0.539 91 Q N 0.719 120.573 119.800 0.089 0.000 2.459 91 Q HA -0.211 4.258 4.340 0.214 0.000 0.314 91 Q C 0.053 176.128 176.000 0.124 0.000 1.432 91 Q CA 0.986 56.831 55.803 0.070 0.000 0.823 91 Q CB -2.090 26.693 28.738 0.075 0.000 1.124 91 Q HN 0.363 nan 8.270 nan 0.000 0.392 92 T N -1.396 113.238 114.554 0.133 0.000 2.903 92 T HA 0.591 5.070 4.350 0.214 0.000 0.299 92 T C 0.557 175.313 174.700 0.093 0.000 1.093 92 T CA -0.635 61.539 62.100 0.123 0.000 1.002 92 T CB 1.157 70.120 68.868 0.159 0.000 1.127 92 T HN 0.322 nan 8.240 nan 0.000 0.488 93 R N 1.931 122.480 120.500 0.081 0.000 2.432 93 R HA 0.222 4.690 4.340 0.214 0.000 0.260 93 R C -0.087 176.248 176.300 0.058 0.000 0.935 93 R CA -0.493 55.646 56.100 0.065 0.000 1.080 93 R CB 0.122 30.457 30.300 0.059 0.000 1.155 93 R HN 0.457 nan 8.270 nan 0.000 0.531 94 N N 3.010 121.752 118.700 0.069 0.000 2.365 94 N HA -0.037 4.831 4.740 0.214 0.000 0.265 94 N C -1.646 173.897 175.510 0.056 0.000 1.288 94 N CA -0.733 52.360 53.050 0.073 0.000 0.869 94 N CB 0.780 39.329 38.487 0.104 0.000 1.071 94 N HN 0.044 nan 8.380 nan 0.000 0.480 95 P HA -0.085 nan 4.420 nan 0.000 0.221 95 P C 0.687 178.017 177.300 0.050 0.000 1.150 95 P CA 0.720 63.847 63.100 0.045 0.000 0.800 95 P CB 0.614 32.337 31.700 0.038 0.000 0.787 96 L N 0.744 122.008 121.223 0.069 0.000 2.423 96 L HA 0.206 4.674 4.340 0.214 0.000 0.249 96 L C -0.748 176.180 176.870 0.097 0.000 1.276 96 L CA 0.250 55.139 54.840 0.082 0.000 1.199 96 L CB -0.671 41.446 42.059 0.098 0.000 1.407 96 L HN -0.124 nan 8.230 nan 0.000 0.410 97 T N 3.835 118.391 114.554 0.003 0.000 2.879 97 T HA 0.664 5.143 4.350 0.214 0.000 0.290 97 T C -0.649 173.906 174.700 -0.241 0.000 0.993 97 T CA -0.401 61.637 62.100 -0.103 0.000 0.975 97 T CB 1.715 70.500 68.868 -0.139 0.000 0.981 97 T HN 0.354 nan 8.240 nan 0.000 0.439 98 L N 0.802 121.790 121.223 -0.392 0.000 2.963 98 L HA 0.900 5.369 4.340 0.214 0.000 0.273 98 L C -1.509 174.890 176.870 -0.784 0.000 1.078 98 L CA -1.191 53.143 54.840 -0.843 0.000 0.970 98 L CB 0.479 41.955 42.059 -0.971 0.000 1.564 98 L HN 0.303 nan 8.230 nan 0.000 0.381 99 V N 1.091 120.316 119.914 -1.149 0.000 2.547 99 V HA 0.864 5.113 4.120 0.214 0.000 0.299 99 V C -0.275 175.668 176.094 -0.252 0.000 1.040 99 V CA -0.245 61.745 62.300 -0.517 0.000 0.913 99 V CB 1.704 33.347 31.823 -0.301 0.000 0.992 99 V HN 0.837 nan 8.190 nan 0.000 0.449 100 V N 1.217 121.081 119.914 -0.082 0.000 2.823 100 V HA 0.708 4.957 4.120 0.214 0.000 0.312 100 V C -0.001 176.116 176.094 0.038 0.000 1.072 100 V CA -0.638 61.673 62.300 0.018 0.000 0.937 100 V CB 1.835 33.669 31.823 0.018 0.000 1.013 100 V HN 0.712 nan 8.190 nan 0.000 0.430 101 S N 1.721 117.462 115.700 0.068 0.000 2.572 101 S HA 0.728 5.326 4.470 0.214 0.000 0.279 101 S C 0.451 175.064 174.600 0.022 0.000 1.341 101 S CA 0.561 58.791 58.200 0.050 0.000 1.043 101 S CB 0.703 63.935 63.200 0.053 0.000 0.887 101 S HN 2.187 nan 8.310 nan 0.000 0.516 102 G N 1.259 110.067 108.800 0.015 0.000 2.528 102 G HA2 0.227 4.315 3.960 0.214 0.000 0.681 102 G HA3 0.227 4.315 3.960 0.214 0.000 0.681 102 G C -0.594 174.303 174.900 -0.004 0.000 1.340 102 G CA -0.465 44.636 45.100 0.002 0.000 0.855 102 G HN 1.033 nan 8.290 nan 0.000 0.649 103 S N 0.586 116.288 115.700 0.004 0.000 2.747 103 S HA 0.988 5.587 4.470 0.214 0.000 0.300 103 S C 1.444 176.045 174.600 0.002 0.000 1.121 103 S CA 0.540 58.744 58.200 0.006 0.000 0.995 103 S CB 1.601 64.818 63.200 0.028 0.000 1.113 103 S HN 2.911 nan 8.310 nan 0.000 0.547 104 G N 1.004 109.799 108.800 -0.008 0.000 2.591 104 G HA2 -0.282 3.807 3.960 0.214 0.000 0.298 104 G HA3 -0.282 3.807 3.960 0.214 0.000 0.298 104 G C 0.263 175.057 174.900 -0.176 0.000 1.195 104 G CA 0.450 45.541 45.100 -0.015 0.000 0.989 104 G HN 1.002 nan 8.290 nan 0.000 0.551 105 H N -0.126 118.822 119.070 -0.204 0.000 2.505 105 H HA 0.229 4.911 4.556 0.211 0.000 0.286 105 H C 2.167 177.393 175.328 -0.169 0.000 1.072 105 H CA 0.437 56.363 56.048 -0.203 0.000 1.141 105 H CB 0.020 29.458 29.762 -0.540 0.000 1.550 105 H HN 0.548 nan 8.280 nan 0.000 0.547 106 C N 1.184 120.449 119.300 -0.058 0.000 2.410 106 C HA -0.094 4.495 4.460 0.214 0.000 0.281 106 C C 2.888 177.716 174.990 -0.270 0.000 1.318 106 C CA 1.165 60.115 59.018 -0.114 0.000 1.776 106 C CB -1.172 26.530 27.740 -0.063 0.000 1.942 106 C HN 0.671 nan 8.230 nan 0.000 0.508 107 A N 1.187 123.771 122.820 -0.393 0.000 2.178 107 A HA -0.136 4.313 4.320 0.214 0.000 0.218 107 A C 2.120 179.203 177.584 -0.834 0.000 1.157 107 A CA 1.701 53.416 52.037 -0.535 0.000 0.689 107 A CB -0.742 17.995 19.000 -0.438 0.000 0.787 107 A HN 0.867 nan 8.150 nan 0.000 0.465 108 M N -1.124 117.895 119.600 -0.969 0.000 2.202 108 M HA -0.181 4.428 4.480 0.214 0.000 0.262 108 M C 1.485 177.529 176.300 -0.427 0.000 1.063 108 M CA 2.303 57.247 55.300 -0.594 0.000 1.097 108 M CB -0.744 31.724 32.600 -0.220 0.000 1.382 108 M HN 0.373 nan 8.290 nan 0.000 0.413 109 E N 0.810 120.718 120.200 -0.486 0.000 2.077 109 E HA -0.125 4.353 4.350 0.214 0.000 0.193 109 E C 2.080 178.216 176.600 -0.774 0.000 0.989 109 E CA 1.907 57.833 56.400 -0.791 0.000 0.800 109 E CB -0.325 28.853 29.700 -0.870 0.000 0.746 109 E HN 0.614 nan 8.360 nan 0.000 0.452 110 T N 1.231 115.547 114.554 -0.397 0.000 2.684 110 T HA -0.189 4.289 4.350 0.214 0.000 0.267 110 T C 2.027 176.756 174.700 0.048 0.000 1.036 110 T CA 1.402 63.438 62.100 -0.107 0.000 1.148 110 T CB -0.270 68.595 68.868 -0.005 0.000 0.863 110 T HN 0.262 nan 8.240 nan 0.000 0.436 111 A N 1.264 124.076 122.820 -0.013 0.000 1.858 111 A HA -0.015 4.434 4.320 0.214 0.000 0.216 111 A C 2.338 179.976 177.584 0.089 0.000 1.190 111 A CA 1.337 53.435 52.037 0.101 0.000 0.617 111 A CB -0.891 18.114 19.000 0.009 0.000 0.827 111 A HN 0.476 nan 8.150 nan 0.000 0.443 112 L N -1.769 119.411 121.223 -0.072 0.000 2.056 112 L HA -0.124 4.345 4.340 0.214 0.000 0.207 112 L C 2.500 179.418 176.870 0.080 0.000 1.078 112 L CA 0.919 55.697 54.840 -0.104 0.000 0.749 112 L CB -0.630 41.279 42.059 -0.252 0.000 0.901 112 L HN 0.296 nan 8.230 nan 0.000 0.433 113 F N 0.616 120.541 119.950 -0.042 0.000 2.171 113 F HA -0.189 4.468 4.527 0.217 0.000 0.300 113 F C 2.526 178.317 175.800 -0.015 0.000 1.090 113 F CA 0.879 58.860 58.000 -0.031 0.000 1.293 113 F CB -1.046 37.946 39.000 -0.014 0.000 1.013 113 F HN 0.207 nan 8.300 nan 0.000 0.486 114 N N 0.137 118.973 118.700 0.226 0.000 2.207 114 N HA -0.054 4.815 4.740 0.214 0.000 0.182 114 N C 2.027 177.609 175.510 0.119 0.000 1.020 114 N CA 0.876 54.005 53.050 0.131 0.000 0.858 114 N CB -0.258 38.294 38.487 0.109 0.000 0.991 114 N HN 0.274 nan 8.380 nan 0.000 0.427 115 L N 0.661 121.979 121.223 0.158 0.000 2.209 115 L HA 0.121 4.590 4.340 0.214 0.000 0.207 115 L C 0.618 177.526 176.870 0.063 0.000 1.094 115 L CA 0.472 55.395 54.840 0.138 0.000 0.790 115 L CB -0.008 42.152 42.059 0.169 0.000 0.932 115 L HN -0.028 nan 8.230 nan 0.000 0.447 116 L N 0.141 121.371 121.223 0.011 0.000 2.307 116 L HA 0.341 4.810 4.340 0.214 0.000 0.284 116 L C -0.268 176.597 176.870 -0.008 0.000 1.023 116 L CA -0.314 54.510 54.840 -0.027 0.000 0.810 116 L CB 1.631 43.606 42.059 -0.139 0.000 1.231 116 L HN 0.052 nan 8.230 nan 0.000 0.423 117 E N 3.348 123.548 120.200 -0.001 0.000 2.222 117 E HA 0.398 4.877 4.350 0.214 0.000 0.267 117 E C -2.433 174.164 176.600 -0.004 0.000 0.963 117 E CA -2.108 54.288 56.400 -0.007 0.000 0.837 117 E CB 1.297 30.997 29.700 -0.001 0.000 1.183 117 E HN 0.297 nan 8.360 nan 0.000 0.403 118 P HA -0.031 nan 4.420 nan 0.000 0.264 118 P C 0.536 177.843 177.300 0.010 0.000 1.193 118 P CA 1.066 64.162 63.100 -0.006 0.000 0.763 118 P CB 0.375 32.067 31.700 -0.013 0.000 0.810 119 G N 2.025 110.836 108.800 0.019 0.000 2.225 119 G HA2 -0.210 3.879 3.960 0.214 0.000 0.254 119 G HA3 -0.210 3.879 3.960 0.214 0.000 0.254 119 G C 0.010 174.947 174.900 0.061 0.000 0.988 119 G CA -0.241 44.881 45.100 0.037 0.000 0.625 119 G HN 0.501 nan 8.290 nan 0.000 0.527 120 D N 0.938 121.374 120.400 0.059 0.000 2.424 120 D HA 0.431 5.200 4.640 0.214 0.000 0.244 120 D C 0.633 177.015 176.300 0.137 0.000 1.134 120 D CA 0.697 54.753 54.000 0.093 0.000 0.881 120 D CB 1.430 42.278 40.800 0.080 0.000 1.191 120 D HN 0.208 nan 8.370 nan 0.000 0.445 121 S N 2.261 118.076 115.700 0.192 0.000 2.505 121 S HA 0.285 4.884 4.470 0.214 0.000 0.276 121 S C -0.805 173.997 174.600 0.336 0.000 1.274 121 S CA -0.513 57.858 58.200 0.286 0.000 1.053 121 S CB -0.125 63.264 63.200 0.314 0.000 0.919 121 S HN 0.305 nan 8.310 nan 0.000 0.490 122 F N 5.681 125.700 119.950 0.115 0.000 2.540 122 F HA 0.733 5.388 4.527 0.213 0.000 0.317 122 F C -1.383 174.463 175.800 0.077 0.000 1.104 122 F CA -1.494 56.552 58.000 0.078 0.000 0.913 122 F CB 1.529 40.538 39.000 0.015 0.000 1.170 122 F HN 0.510 nan 8.300 nan 0.000 0.450 123 L N 5.265 126.276 121.223 -0.353 0.000 2.365 123 L HA 0.748 5.216 4.340 0.214 0.000 0.273 123 L C -0.684 175.786 176.870 -0.667 0.000 1.000 123 L CA -0.085 54.513 54.840 -0.404 0.000 0.819 123 L CB 2.031 44.010 42.059 -0.134 0.000 1.284 123 L HN 0.797 nan 8.230 nan 0.000 0.418 124 T N 0.701 114.944 114.554 -0.519 0.000 2.887 124 T HA 0.690 5.169 4.350 0.214 0.000 0.288 124 T C 0.190 174.748 174.700 -0.236 0.000 1.021 124 T CA -0.386 61.523 62.100 -0.318 0.000 1.000 124 T CB 1.593 70.322 68.868 -0.231 0.000 1.034 124 T HN 0.883 nan 8.240 nan 0.000 0.467 125 G N 1.617 110.272 108.800 -0.242 0.000 2.770 125 G HA2 0.430 4.519 3.960 0.214 0.000 0.307 125 G HA3 0.430 4.519 3.960 0.214 0.000 0.307 125 G C 0.039 174.965 174.900 0.043 0.000 0.863 125 G CA -0.620 44.176 45.100 -0.507 0.000 1.595 125 G HN 0.800 nan 8.290 nan 0.000 0.496 126 T N 2.689 117.319 114.554 0.126 0.000 3.414 126 T HA 0.088 4.566 4.350 0.214 0.000 0.304 126 T C 1.046 175.888 174.700 0.236 0.000 1.241 126 T CA -0.452 61.750 62.100 0.171 0.000 1.076 126 T CB -0.093 68.824 68.868 0.081 0.000 1.134 126 T HN 0.685 nan 8.240 nan 0.000 0.759 127 N N 1.438 120.291 118.700 0.254 0.000 2.282 127 N HA 0.345 5.214 4.740 0.214 0.000 0.240 127 N C 0.443 176.005 175.510 0.087 0.000 1.182 127 N CA -0.564 52.572 53.050 0.144 0.000 0.874 127 N CB 0.968 39.507 38.487 0.087 0.000 1.126 127 N HN 0.620 nan 8.380 nan 0.000 0.516 128 G N -0.150 108.684 108.800 0.057 0.000 2.323 128 G HA2 0.148 4.237 3.960 0.214 0.000 0.291 128 G HA3 0.148 4.237 3.960 0.214 0.000 0.291 128 G C -0.229 174.593 174.900 -0.131 0.000 1.278 128 G CA -0.472 44.607 45.100 -0.036 0.000 0.860 128 G HN 0.071 nan 8.290 nan 0.000 0.504 129 I N -0.482 119.870 120.570 -0.364 0.000 2.394 129 I HA -0.005 4.294 4.170 0.214 0.000 0.251 129 I C 2.143 177.976 176.117 -0.472 0.000 1.136 129 I CA 1.239 62.213 61.300 -0.544 0.000 1.425 129 I CB -0.041 37.423 38.000 -0.893 0.000 1.079 129 I HN 0.642 nan 8.210 nan 0.000 0.425 130 W N 0.369 121.677 121.300 0.013 0.000 2.407 130 W HA -0.016 4.770 4.660 0.210 0.000 0.305 130 W C 2.568 179.210 176.519 0.206 0.000 1.196 130 W CA 0.817 58.211 57.345 0.081 0.000 1.311 130 W CB -0.998 28.519 29.460 0.096 0.000 1.135 130 W HN 0.105 nan 8.180 nan 0.000 0.514 131 G N 0.407 109.473 108.800 0.444 0.000 2.422 131 G HA2 -0.312 3.776 3.960 0.214 0.000 0.218 131 G HA3 -0.312 3.776 3.960 0.214 0.000 0.218 131 G C 1.405 176.368 174.900 0.106 0.000 1.146 131 G CA 1.355 46.670 45.100 0.357 0.000 0.769 131 G HN 0.094 nan 8.290 nan 0.000 0.547 132 M N 0.518 120.150 119.600 0.053 0.000 2.117 132 M HA 0.094 4.703 4.480 0.214 0.000 0.262 132 M C 2.322 178.616 176.300 -0.011 0.000 1.065 132 M CA 1.404 56.702 55.300 -0.004 0.000 1.114 132 M CB -0.417 32.159 32.600 -0.041 0.000 1.361 132 M HN 0.201 nan 8.290 nan 0.000 0.408 133 R N 0.337 120.837 120.500 -0.001 0.000 2.081 133 R HA 0.052 4.520 4.340 0.214 0.000 0.235 133 R C 2.041 178.328 176.300 -0.021 0.000 1.131 133 R CA 2.037 58.148 56.100 0.018 0.000 0.960 133 R CB -1.132 29.237 30.300 0.116 0.000 0.856 133 R HN 0.448 nan 8.270 nan 0.000 0.436 134 A N 0.326 123.077 122.820 -0.116 0.000 1.908 134 A HA -0.083 4.366 4.320 0.214 0.000 0.218 134 A C 2.389 179.988 177.584 0.024 0.000 1.181 134 A CA 1.910 53.789 52.037 -0.264 0.000 0.627 134 A CB -1.126 17.279 19.000 -0.992 0.000 0.818 134 A HN 0.503 nan 8.150 nan 0.000 0.445 135 A N -0.360 122.486 122.820 0.043 0.000 1.933 135 A HA -0.154 4.295 4.320 0.214 0.000 0.218 135 A C 1.980 179.602 177.584 0.063 0.000 1.175 135 A CA 2.194 54.288 52.037 0.094 0.000 0.628 135 A CB -0.456 18.546 19.000 0.003 0.000 0.814 135 A HN 0.555 nan 8.150 nan 0.000 0.444 136 E N 0.391 120.605 120.200 0.023 0.000 2.051 136 E HA -0.135 4.344 4.350 0.214 0.000 0.192 136 E C 1.674 178.288 176.600 0.024 0.000 0.991 136 E CA 1.529 57.939 56.400 0.017 0.000 0.799 136 E CB -0.449 29.255 29.700 0.007 0.000 0.748 136 E HN 0.619 nan 8.360 nan 0.000 0.449 137 I N 0.481 121.058 120.570 0.010 0.000 2.179 137 I HA -0.281 4.018 4.170 0.214 0.000 0.242 137 I C 2.382 178.512 176.117 0.023 0.000 1.088 137 I CA 1.234 62.541 61.300 0.012 0.000 1.357 137 I CB -0.406 37.557 38.000 -0.062 0.000 1.051 137 I HN 0.207 nan 8.210 nan 0.000 0.409 138 A N 0.169 122.982 122.820 -0.013 0.000 1.933 138 A HA -0.297 4.152 4.320 0.214 0.000 0.218 138 A C 1.972 179.563 177.584 0.012 0.000 1.175 138 A CA 2.271 54.279 52.037 -0.049 0.000 0.628 138 A CB -0.745 18.232 19.000 -0.039 0.000 0.814 138 A HN 0.483 nan 8.150 nan 0.000 0.444 139 D N -0.693 119.727 120.400 0.034 0.000 2.097 139 D HA -0.157 4.611 4.640 0.214 0.000 0.195 139 D C 2.126 178.435 176.300 0.015 0.000 0.989 139 D CA 1.382 55.393 54.000 0.018 0.000 0.827 139 D CB -0.118 40.690 40.800 0.014 0.000 0.966 139 D HN 0.416 nan 8.370 nan 0.000 0.456 140 R N -0.092 120.424 120.500 0.028 0.000 2.159 140 R HA -0.047 4.421 4.340 0.214 0.000 0.237 140 R C 2.203 178.513 176.300 0.016 0.000 1.131 140 R CA 1.376 57.494 56.100 0.030 0.000 0.982 140 R CB -0.462 29.873 30.300 0.059 0.000 0.868 140 R HN 0.512 nan 8.270 nan 0.000 0.453 141 I N -3.760 116.823 120.570 0.023 0.000 3.793 141 I HA 0.352 4.651 4.170 0.214 0.000 0.315 141 I C 0.754 176.858 176.117 -0.021 0.000 1.275 141 I CA 0.537 61.830 61.300 -0.011 0.000 1.214 141 I CB 0.526 38.536 38.000 0.016 0.000 1.018 141 I HN 0.191 nan 8.210 nan 0.000 0.439 142 G N 1.562 110.355 108.800 -0.011 0.000 2.141 142 G HA2 -0.189 3.900 3.960 0.214 0.000 0.231 142 G HA3 -0.189 3.900 3.960 0.214 0.000 0.231 142 G C 0.404 175.301 174.900 -0.005 0.000 0.984 142 G CA -0.046 45.047 45.100 -0.010 0.000 0.660 142 G HN 0.890 nan 8.290 nan 0.000 0.525 143 A N 0.016 122.833 122.820 -0.006 0.000 2.366 143 A HA 0.673 5.122 4.320 0.214 0.000 0.249 143 A C 0.786 178.368 177.584 -0.003 0.000 1.084 143 A CA -0.056 51.984 52.037 0.006 0.000 0.794 143 A CB 0.317 19.317 19.000 0.000 0.000 1.034 143 A HN 0.332 nan 8.150 nan 0.000 0.491 144 R N 1.255 121.750 120.500 -0.009 0.000 2.235 144 R HA 0.308 4.776 4.340 0.214 0.000 0.338 144 R C -1.021 175.067 176.300 -0.353 0.000 1.087 144 R CA -0.208 55.821 56.100 -0.117 0.000 0.948 144 R CB 0.245 30.542 30.300 -0.004 0.000 1.099 144 R HN 0.411 nan 8.270 nan 0.000 0.483 145 V N 5.405 125.108 119.914 -0.351 0.000 2.432 145 V HA 0.221 4.469 4.120 0.214 0.000 0.275 145 V C 0.319 176.052 176.094 -0.601 0.000 1.043 145 V CA -0.424 61.690 62.300 -0.309 0.000 0.925 145 V CB 1.023 32.809 31.823 -0.062 0.000 0.985 145 V HN 0.587 nan 8.190 nan 0.000 0.466 146 H N 4.090 123.030 119.070 -0.216 0.000 2.572 146 H HA 0.613 5.297 4.556 0.214 0.000 0.359 146 H C -0.818 174.282 175.328 -0.380 0.000 1.134 146 H CA -0.703 55.079 56.048 -0.443 0.000 1.187 146 H CB 2.169 31.370 29.762 -0.935 0.000 1.597 146 H HN 0.636 nan 8.280 nan 0.000 0.524 147 Q N 2.048 121.747 119.800 -0.168 0.000 2.347 147 Q HA 0.441 4.909 4.340 0.214 0.000 0.271 147 Q C -0.522 175.464 176.000 -0.024 0.000 1.064 147 Q CA -0.682 55.056 55.803 -0.107 0.000 0.800 147 Q CB 3.114 31.816 28.738 -0.059 0.000 1.304 147 Q HN 0.468 nan 8.270 nan 0.000 0.438 148 M N 3.338 122.928 119.600 -0.016 0.000 2.111 148 M HA 0.385 4.994 4.480 0.214 0.000 0.351 148 M C -0.669 175.739 176.300 0.180 0.000 1.214 148 M CA -0.153 55.200 55.300 0.088 0.000 1.120 148 M CB 0.396 33.021 32.600 0.041 0.000 1.443 148 M HN 0.405 nan 8.290 nan 0.000 0.429 149 I N 4.363 125.017 120.570 0.139 0.000 2.325 149 I HA 0.285 4.584 4.170 0.214 0.000 0.291 149 I C 0.091 176.267 176.117 0.099 0.000 1.019 149 I CA -0.160 61.211 61.300 0.118 0.000 1.302 149 I CB 0.660 38.697 38.000 0.063 0.000 1.401 149 I HN 0.606 nan 8.210 nan 0.000 0.485 150 K N 5.616 126.059 120.400 0.071 0.000 2.395 150 K HA 0.506 4.954 4.320 0.214 0.000 0.247 150 K C -0.787 175.790 176.600 -0.038 0.000 0.973 150 K CA -1.128 55.129 56.287 -0.049 0.000 0.828 150 K CB 2.360 34.700 32.500 -0.266 0.000 1.272 150 K HN 0.384 nan 8.250 nan 0.000 0.439 151 K N 2.514 122.880 120.400 -0.057 0.000 2.355 151 K HA 0.098 4.546 4.320 0.214 0.000 0.270 151 K C -2.234 174.362 176.600 -0.007 0.000 1.003 151 K CA -1.345 54.925 56.287 -0.028 0.000 0.957 151 K CB 0.104 32.576 32.500 -0.047 0.000 0.939 151 K HN 0.327 nan 8.250 nan 0.000 0.482 152 P HA -0.053 nan 4.420 nan 0.000 0.267 152 P C 0.440 177.856 177.300 0.193 0.000 1.205 152 P CA 0.510 63.713 63.100 0.171 0.000 0.765 152 P CB 0.775 32.634 31.700 0.265 0.000 0.828 153 G N 2.176 111.090 108.800 0.189 0.000 2.201 153 G HA2 -0.152 3.937 3.960 0.214 0.000 0.212 153 G HA3 -0.152 3.937 3.960 0.214 0.000 0.212 153 G C -0.105 174.786 174.900 -0.015 0.000 0.994 153 G CA -0.333 44.802 45.100 0.059 0.000 0.644 153 G HN 0.565 nan 8.290 nan 0.000 0.508 154 E N 0.662 120.838 120.200 -0.039 0.000 2.232 154 E HA 0.615 5.094 4.350 0.214 0.000 0.264 154 E C 0.007 176.544 176.600 -0.105 0.000 0.973 154 E CA -0.798 55.554 56.400 -0.080 0.000 0.849 154 E CB 1.297 30.890 29.700 -0.177 0.000 1.198 154 E HN 0.584 nan 8.360 nan 0.000 0.407 155 H N -0.474 118.450 119.070 -0.243 0.000 2.824 155 H HA 0.340 5.027 4.556 0.217 0.000 0.345 155 H C -1.268 173.800 175.328 -0.432 0.000 1.252 155 H CA -0.860 55.031 56.048 -0.262 0.000 1.246 155 H CB 0.342 30.046 29.762 -0.096 0.000 1.908 155 H HN 0.438 nan 8.280 nan 0.000 0.601 156 Y N 0.696 120.902 120.300 -0.156 0.000 2.342 156 Y HA 0.280 4.958 4.550 0.213 0.000 0.334 156 Y C 1.045 176.964 175.900 0.031 0.000 1.067 156 Y CA -0.345 57.679 58.100 -0.126 0.000 1.128 156 Y CB 1.694 40.136 38.460 -0.030 0.000 1.200 156 Y HN 0.745 nan 8.280 nan 0.000 0.464 157 T N -0.635 113.994 114.554 0.126 0.000 2.902 157 T HA 0.315 4.794 4.350 0.214 0.000 0.280 157 T C 1.105 175.961 174.700 0.259 0.000 0.992 157 T CA -0.758 61.471 62.100 0.214 0.000 1.015 157 T CB 0.788 69.685 68.868 0.047 0.000 1.044 157 T HN 0.686 nan 8.240 nan 0.000 0.520 158 L N 0.270 121.487 121.223 -0.010 0.000 2.079 158 L HA -0.127 4.341 4.340 0.214 0.000 0.210 158 L C 3.206 180.016 176.870 -0.100 0.000 1.081 158 L CA 1.537 56.202 54.840 -0.292 0.000 0.752 158 L CB -0.560 41.247 42.059 -0.420 0.000 0.896 158 L HN 0.839 nan 8.230 nan 0.000 0.433 159 Q N 0.185 119.960 119.800 -0.041 0.000 2.079 159 Q HA -0.233 4.236 4.340 0.214 0.000 0.200 159 Q C 2.043 178.041 176.000 -0.003 0.000 0.974 159 Q CA 1.626 57.414 55.803 -0.025 0.000 0.840 159 Q CB 0.101 28.828 28.738 -0.018 0.000 0.898 159 Q HN 0.517 nan 8.270 nan 0.000 0.430 160 E N -0.621 119.603 120.200 0.041 0.000 2.051 160 E HA -0.173 4.305 4.350 0.214 0.000 0.192 160 E C 2.050 178.689 176.600 0.066 0.000 0.991 160 E CA 1.508 57.953 56.400 0.075 0.000 0.799 160 E CB 0.072 29.863 29.700 0.151 0.000 0.748 160 E HN 0.184 nan 8.360 nan 0.000 0.449 161 V N 1.309 121.280 119.914 0.094 0.000 2.343 161 V HA -0.267 3.981 4.120 0.214 0.000 0.247 161 V C 2.343 178.384 176.094 -0.089 0.000 1.051 161 V CA 2.075 64.394 62.300 0.032 0.000 1.036 161 V CB -0.454 31.467 31.823 0.164 0.000 0.654 161 V HN 0.294 nan 8.190 nan 0.000 0.451 162 E N 0.230 120.362 120.200 -0.112 0.000 2.077 162 E HA -0.262 4.217 4.350 0.214 0.000 0.193 162 E C 2.152 178.610 176.600 -0.237 0.000 0.989 162 E CA 1.612 57.881 56.400 -0.218 0.000 0.800 162 E CB -0.085 29.556 29.700 -0.099 0.000 0.746 162 E HN 0.711 nan 8.360 nan 0.000 0.452 163 E N -0.411 119.716 120.200 -0.122 0.000 2.077 163 E HA -0.158 4.320 4.350 0.214 0.000 0.193 163 E C 2.071 178.589 176.600 -0.136 0.000 0.989 163 E CA 0.921 57.259 56.400 -0.104 0.000 0.800 163 E CB -0.260 29.409 29.700 -0.051 0.000 0.746 163 E HN 0.438 nan 8.360 nan 0.000 0.452 164 G N 1.249 109.992 108.800 -0.096 0.000 2.421 164 G HA2 -0.240 3.849 3.960 0.214 0.000 0.216 164 G HA3 -0.240 3.849 3.960 0.214 0.000 0.216 164 G C 1.586 176.432 174.900 -0.091 0.000 1.171 164 G CA 0.541 45.622 45.100 -0.032 0.000 0.775 164 G HN 0.073 nan 8.290 nan 0.000 0.543 165 L N 0.752 121.832 121.223 -0.238 0.000 2.012 165 L HA -0.095 4.374 4.340 0.214 0.000 0.210 165 L C 3.436 180.095 176.870 -0.352 0.000 1.073 165 L CA 1.170 55.791 54.840 -0.365 0.000 0.748 165 L CB -0.460 41.142 42.059 -0.761 0.000 0.891 165 L HN 0.304 nan 8.230 nan 0.000 0.431 166 A N -0.500 122.073 122.820 -0.412 0.000 1.902 166 A HA -0.288 4.161 4.320 0.214 0.000 0.217 166 A C 2.214 179.733 177.584 -0.109 0.000 1.181 166 A CA 2.022 53.996 52.037 -0.106 0.000 0.623 166 A CB -0.525 18.453 19.000 -0.037 0.000 0.818 166 A HN 0.423 nan 8.150 nan 0.000 0.443 167 Q N -0.799 118.856 119.800 -0.241 0.000 2.049 167 Q HA -0.138 4.330 4.340 0.214 0.000 0.198 167 Q C 1.665 177.386 176.000 -0.464 0.000 0.971 167 Q CA 2.007 57.571 55.803 -0.399 0.000 0.833 167 Q CB -0.272 28.085 28.738 -0.635 0.000 0.896 167 Q HN 0.786 nan 8.270 nan 0.000 0.434 168 H N -0.090 118.868 119.070 -0.186 0.000 2.648 168 H HA 0.218 4.902 4.556 0.214 0.000 0.265 168 H C -0.060 175.185 175.328 -0.139 0.000 0.961 168 H CA 0.518 56.379 56.048 -0.311 0.000 1.185 168 H CB 0.631 30.118 29.762 -0.458 0.000 1.449 168 H HN 0.087 nan 8.280 nan 0.000 0.523 169 K N 0.936 121.368 120.400 0.052 0.000 3.278 169 K HA -0.117 4.332 4.320 0.214 0.000 0.270 169 K C -2.567 174.123 176.600 0.150 0.000 0.955 169 K CA 0.150 56.505 56.287 0.113 0.000 0.723 169 K CB -1.670 30.893 32.500 0.105 0.000 1.382 169 K HN 0.463 nan 8.250 nan 0.000 0.461 170 P HA 0.074 nan 4.420 nan 0.000 0.274 170 P C 1.196 178.618 177.300 0.204 0.000 1.231 170 P CA -0.261 62.962 63.100 0.206 0.000 0.790 170 P CB 0.908 32.721 31.700 0.189 0.000 0.951 171 V N -0.444 119.602 119.914 0.220 0.000 3.129 171 V HA 0.170 4.419 4.120 0.214 0.000 0.259 171 V C 0.600 176.835 176.094 0.234 0.000 1.116 171 V CA 0.866 63.291 62.300 0.208 0.000 1.127 171 V CB -0.672 31.259 31.823 0.179 0.000 0.742 171 V HN 0.353 nan 8.190 nan 0.000 0.474 172 L N 0.626 122.022 121.223 0.288 0.000 2.482 172 L HA 0.754 5.222 4.340 0.214 0.000 0.263 172 L C -1.329 175.753 176.870 0.354 0.000 0.957 172 L CA -0.812 54.230 54.840 0.337 0.000 0.836 172 L CB 2.088 44.377 42.059 0.383 0.000 1.324 172 L HN 0.183 nan 8.230 nan 0.000 0.406 173 L N 4.491 125.861 121.223 0.244 0.000 2.322 173 L HA 0.623 5.092 4.340 0.214 0.000 0.281 173 L C -1.511 175.481 176.870 0.202 0.000 1.014 173 L CA -0.138 54.774 54.840 0.120 0.000 0.815 173 L CB 1.431 43.509 42.059 0.032 0.000 1.247 173 L HN 0.599 nan 8.230 nan 0.000 0.421 174 F N 6.198 126.135 119.950 -0.023 0.000 2.404 174 F HA 0.661 5.317 4.527 0.215 0.000 0.354 174 F C -1.412 174.336 175.800 -0.087 0.000 1.122 174 F CA -0.551 57.477 58.000 0.046 0.000 1.080 174 F CB 1.188 40.297 39.000 0.182 0.000 1.131 174 F HN 0.463 nan 8.300 nan 0.000 0.471 175 L N 7.039 127.889 121.223 -0.621 0.000 2.385 175 L HA 0.578 5.046 4.340 0.214 0.000 0.273 175 L C -1.308 175.140 176.870 -0.703 0.000 0.990 175 L CA -0.754 53.749 54.840 -0.562 0.000 0.821 175 L CB 2.012 43.822 42.059 -0.415 0.000 1.279 175 L HN 0.408 nan 8.230 nan 0.000 0.412 176 V N 4.852 124.485 119.914 -0.467 0.000 2.406 176 V HA 0.159 4.408 4.120 0.214 0.000 0.272 176 V C 1.233 177.239 176.094 -0.147 0.000 1.043 176 V CA -0.169 61.952 62.300 -0.299 0.000 0.915 176 V CB 0.795 32.607 31.823 -0.019 0.000 0.988 176 V HN 0.886 nan 8.190 nan 0.000 0.466 177 H N 4.156 123.053 119.070 -0.288 0.000 2.284 177 H HA 0.061 4.752 4.556 0.224 0.000 0.304 177 H C 1.220 176.454 175.328 -0.156 0.000 1.069 177 H CA 0.921 56.822 56.048 -0.245 0.000 1.327 177 H CB 0.522 30.105 29.762 -0.297 0.000 1.387 177 H HN 0.700 nan 8.280 nan 0.000 0.498 178 G N 1.440 110.110 108.800 -0.218 0.000 2.547 178 G HA2 0.100 4.189 3.960 0.214 0.000 0.327 178 G HA3 0.100 4.189 3.960 0.214 0.000 0.327 178 G C -0.856 174.046 174.900 0.005 0.000 1.118 178 G CA -0.398 44.589 45.100 -0.189 0.000 1.022 178 G HN 0.259 nan 8.290 nan 0.000 0.464 179 E N 2.115 122.351 120.200 0.059 0.000 1.893 179 E HA 0.087 4.566 4.350 0.214 0.000 0.269 179 E C 1.534 178.256 176.600 0.202 0.000 1.129 179 E CA -0.245 56.276 56.400 0.202 0.000 0.904 179 E CB 0.847 30.644 29.700 0.162 0.000 1.077 179 E HN 0.540 nan 8.360 nan 0.000 0.407 180 S N 1.320 117.213 115.700 0.322 0.000 2.481 180 S HA -0.149 4.449 4.470 0.214 0.000 0.231 180 S C 1.747 176.465 174.600 0.196 0.000 0.996 180 S CA 1.025 59.388 58.200 0.273 0.000 0.942 180 S CB -0.010 63.401 63.200 0.351 0.000 0.768 180 S HN 0.339 nan 8.310 nan 0.000 0.520 181 S N 1.836 117.621 115.700 0.142 0.000 2.436 181 S HA -0.060 4.538 4.470 0.214 0.000 0.228 181 S C 1.847 176.379 174.600 -0.113 0.000 1.014 181 S CA 1.051 59.202 58.200 -0.082 0.000 0.950 181 S CB -0.976 62.054 63.200 -0.284 0.000 0.784 181 S HN 0.777 nan 8.310 nan 0.000 0.504 182 T N -3.555 110.988 114.554 -0.018 0.000 3.010 182 T HA 0.513 4.992 4.350 0.214 0.000 0.257 182 T C 1.430 176.200 174.700 0.116 0.000 1.020 182 T CA 0.554 62.666 62.100 0.021 0.000 0.938 182 T CB 0.007 68.963 68.868 0.147 0.000 1.049 182 T HN 1.227 nan 8.240 nan 0.000 0.522 183 G N 1.073 109.926 108.800 0.089 0.000 2.176 183 G HA2 -0.181 3.908 3.960 0.214 0.000 0.252 183 G HA3 -0.181 3.908 3.960 0.214 0.000 0.252 183 G C -0.093 174.865 174.900 0.096 0.000 1.024 183 G CA 0.041 45.205 45.100 0.105 0.000 0.755 183 G HN 0.722 nan 8.290 nan 0.000 0.507 184 V N -0.056 119.902 119.914 0.074 0.000 2.472 184 V HA 0.672 4.921 4.120 0.214 0.000 0.290 184 V C 0.500 176.574 176.094 -0.034 0.000 1.037 184 V CA -0.575 61.745 62.300 0.034 0.000 0.908 184 V CB 1.895 33.754 31.823 0.059 0.000 0.985 184 V HN 0.469 nan 8.190 nan 0.000 0.454 185 V N 5.112 124.974 119.914 -0.086 0.000 2.398 185 V HA 0.517 4.765 4.120 0.214 0.000 0.286 185 V C -0.205 175.813 176.094 -0.125 0.000 1.026 185 V CA -0.485 61.708 62.300 -0.178 0.000 0.868 185 V CB 1.784 33.467 31.823 -0.232 0.000 0.982 185 V HN 1.000 nan 8.190 nan 0.000 0.443 186 Q N 8.934 128.684 119.800 -0.083 0.000 2.274 186 Q HA 0.511 4.980 4.340 0.214 0.000 0.256 186 Q C -2.598 173.399 176.000 -0.006 0.000 0.927 186 Q CA -1.842 53.948 55.803 -0.021 0.000 0.939 186 Q CB 1.606 30.324 28.738 -0.032 0.000 1.201 186 Q HN 0.533 nan 8.270 nan 0.000 0.426 187 P HA 0.011 nan 4.420 nan 0.000 0.268 187 P C -0.396 176.912 177.300 0.013 0.000 1.204 187 P CA 0.347 63.476 63.100 0.049 0.000 0.768 187 P CB 0.622 32.409 31.700 0.145 0.000 0.842 188 L N 0.447 121.695 121.223 0.042 0.000 2.609 188 L HA 0.179 4.647 4.340 0.214 0.000 0.230 188 L C 0.297 177.322 176.870 0.258 0.000 1.087 188 L CA 0.029 54.888 54.840 0.032 0.000 0.874 188 L CB -0.122 41.830 42.059 -0.178 0.000 1.114 188 L HN 0.241 nan 8.230 nan 0.000 0.488 189 D N 1.188 121.710 120.400 0.203 0.000 2.458 189 D HA 0.268 5.037 4.640 0.214 0.000 0.243 189 D C 1.261 177.608 176.300 0.079 0.000 1.146 189 D CA 1.418 55.486 54.000 0.114 0.000 0.877 189 D CB 1.210 42.036 40.800 0.043 0.000 1.176 189 D HN 0.280 nan 8.370 nan 0.000 0.461 190 G N 1.718 110.515 108.800 -0.005 0.000 2.267 190 G HA2 -0.388 3.701 3.960 0.214 0.000 0.257 190 G HA3 -0.388 3.701 3.960 0.214 0.000 0.257 190 G C 1.105 175.893 174.900 -0.188 0.000 0.998 190 G CA 0.185 45.208 45.100 -0.129 0.000 0.620 190 G HN 0.452 nan 8.290 nan 0.000 0.529 191 F N 1.400 121.309 119.950 -0.068 0.000 2.146 191 F HA 0.147 4.805 4.527 0.217 0.000 0.298 191 F C 2.854 178.565 175.800 -0.149 0.000 1.096 191 F CA 1.947 59.894 58.000 -0.089 0.000 1.275 191 F CB -0.578 38.372 39.000 -0.082 0.000 1.008 191 F HN 0.278 nan 8.300 nan 0.000 0.480 192 G N -0.346 108.446 108.800 -0.014 0.000 2.421 192 G HA2 -0.187 3.902 3.960 0.214 0.000 0.216 192 G HA3 -0.187 3.902 3.960 0.214 0.000 0.216 192 G C 1.601 176.142 174.900 -0.599 0.000 1.171 192 G CA 0.703 45.650 45.100 -0.255 0.000 0.775 192 G HN 0.196 nan 8.290 nan 0.000 0.543 193 E N 0.159 120.195 120.200 -0.273 0.000 2.152 193 E HA -0.052 4.427 4.350 0.214 0.000 0.192 193 E C 2.460 178.998 176.600 -0.103 0.000 0.983 193 E CA 0.348 56.653 56.400 -0.158 0.000 0.818 193 E CB -0.446 29.244 29.700 -0.016 0.000 0.758 193 E HN 0.391 nan 8.360 nan 0.000 0.467 194 L N 0.908 122.074 121.223 -0.096 0.000 2.012 194 L HA -0.178 4.291 4.340 0.214 0.000 0.210 194 L C 2.258 179.178 176.870 0.084 0.000 1.073 194 L CA 1.735 56.572 54.840 -0.005 0.000 0.748 194 L CB -0.896 41.115 42.059 -0.079 0.000 0.891 194 L HN 0.072 nan 8.230 nan 0.000 0.431 195 C N -0.278 119.004 119.300 -0.030 0.000 2.413 195 C HA -0.200 4.389 4.460 0.214 0.000 0.276 195 C C 2.538 177.615 174.990 0.144 0.000 1.236 195 C CA 1.225 60.266 59.018 0.038 0.000 1.735 195 C CB -1.617 26.107 27.740 -0.026 0.000 2.031 195 C HN 0.690 nan 8.230 nan 0.000 0.474 196 H N 0.062 119.207 119.070 0.125 0.000 2.422 196 H HA -0.112 4.573 4.556 0.214 0.000 0.298 196 H C 2.424 177.797 175.328 0.075 0.000 1.098 196 H CA 1.080 57.183 56.048 0.092 0.000 1.315 196 H CB -0.137 29.660 29.762 0.057 0.000 1.382 196 H HN 0.470 nan 8.280 nan 0.000 0.523 197 R N 0.173 120.768 120.500 0.159 0.000 2.193 197 R HA -0.130 4.339 4.340 0.214 0.000 0.229 197 R C 0.614 176.837 176.300 -0.128 0.000 1.110 197 R CA 1.049 57.154 56.100 0.009 0.000 0.988 197 R CB 0.013 30.294 30.300 -0.033 0.000 0.871 197 R HN 0.430 nan 8.270 nan 0.000 0.458 198 Y N 0.600 120.936 120.300 0.060 0.000 2.571 198 Y HA 0.133 4.812 4.550 0.215 0.000 0.275 198 Y C 0.075 176.027 175.900 0.087 0.000 1.179 198 Y CA -0.312 57.824 58.100 0.060 0.000 1.242 198 Y CB 0.070 38.558 38.460 0.048 0.000 1.126 198 Y HN 0.009 nan 8.280 nan 0.000 0.524 199 Q N -0.905 119.009 119.800 0.190 0.000 2.457 199 Q HA -0.281 4.188 4.340 0.214 0.000 0.283 199 Q C -0.276 175.852 176.000 0.213 0.000 1.234 199 Q CA 0.663 56.571 55.803 0.176 0.000 0.877 199 Q CB -1.742 27.075 28.738 0.131 0.000 1.250 199 Q HN 0.481 nan 8.270 nan 0.000 0.481 200 C N 0.254 119.705 119.300 0.253 0.000 2.417 200 C HA 0.692 5.281 4.460 0.214 0.000 0.324 200 C C 0.233 175.392 174.990 0.282 0.000 1.240 200 C CA -0.802 58.361 59.018 0.241 0.000 1.632 200 C CB 0.647 28.512 27.740 0.207 0.000 2.241 200 C HN 0.468 nan 8.230 nan 0.000 0.499 201 L N 4.485 125.864 121.223 0.259 0.000 2.399 201 L HA 0.507 4.976 4.340 0.214 0.000 0.266 201 L C -0.237 176.760 176.870 0.212 0.000 1.114 201 L CA -0.552 54.450 54.840 0.269 0.000 0.804 201 L CB 0.963 43.163 42.059 0.235 0.000 1.146 201 L HN 0.513 nan 8.230 nan 0.000 0.451 202 L N 3.401 124.736 121.223 0.187 0.000 2.298 202 L HA 0.499 4.968 4.340 0.214 0.000 0.284 202 L C -0.931 175.977 176.870 0.064 0.000 1.013 202 L CA -0.333 54.563 54.840 0.094 0.000 0.824 202 L CB 1.436 43.511 42.059 0.028 0.000 1.221 202 L HN 0.405 nan 8.230 nan 0.000 0.418 203 L N 6.604 127.866 121.223 0.066 0.000 2.296 203 L HA 0.711 5.179 4.340 0.214 0.000 0.286 203 L C -1.182 175.611 176.870 -0.129 0.000 1.023 203 L CA -0.178 54.687 54.840 0.041 0.000 0.812 203 L CB 1.695 43.893 42.059 0.233 0.000 1.223 203 L HN 0.395 nan 8.230 nan 0.000 0.421 204 V N 4.339 124.101 119.914 -0.253 0.000 2.555 204 V HA 0.399 4.647 4.120 0.214 0.000 0.302 204 V C -0.699 175.016 176.094 -0.631 0.000 1.038 204 V CA -0.708 61.328 62.300 -0.441 0.000 0.887 204 V CB 1.749 33.333 31.823 -0.399 0.000 0.991 204 V HN 0.761 nan 8.190 nan 0.000 0.434 205 D N 3.126 123.078 120.400 -0.746 0.000 2.359 205 D HA 0.228 4.996 4.640 0.214 0.000 0.230 205 D C 0.503 176.468 176.300 -0.559 0.000 1.118 205 D CA -0.093 53.368 54.000 -0.898 0.000 0.844 205 D CB 1.705 42.215 40.800 -0.485 0.000 1.059 205 D HN 0.607 nan 8.370 nan 0.000 0.493 206 S N 2.176 117.527 115.700 -0.582 0.000 2.711 206 S HA 0.099 4.698 4.470 0.214 0.000 0.247 206 S C 1.489 175.902 174.600 -0.312 0.000 1.079 206 S CA -0.446 57.547 58.200 -0.345 0.000 1.050 206 S CB 0.236 63.229 63.200 -0.345 0.000 0.885 206 S HN 0.228 nan 8.310 nan 0.000 0.498 207 V N 1.692 121.377 119.914 -0.383 0.000 2.287 207 V HA -0.169 4.079 4.120 0.214 0.000 0.248 207 V C 2.846 178.791 176.094 -0.248 0.000 1.053 207 V CA 2.411 64.483 62.300 -0.381 0.000 1.027 207 V CB -1.018 30.299 31.823 -0.843 0.000 0.646 207 V HN 0.775 nan 8.190 nan 0.000 0.447 208 A N -0.627 122.077 122.820 -0.195 0.000 2.238 208 A HA 0.075 4.524 4.320 0.214 0.000 0.210 208 A C 2.211 179.723 177.584 -0.120 0.000 1.179 208 A CA 1.117 53.096 52.037 -0.097 0.000 0.827 208 A CB -0.113 18.882 19.000 -0.008 0.000 0.856 208 A HN 0.650 nan 8.150 nan 0.000 0.488 209 S N -1.302 114.299 115.700 -0.165 0.000 2.613 209 S HA 0.244 4.843 4.470 0.214 0.000 0.235 209 S C 0.398 174.914 174.600 -0.141 0.000 1.073 209 S CA -0.240 57.838 58.200 -0.203 0.000 0.899 209 S CB -0.685 62.307 63.200 -0.346 0.000 0.818 209 S HN 0.320 nan 8.310 nan 0.000 0.484 210 L N 3.613 124.769 121.223 -0.112 0.000 2.578 210 L HA 0.440 4.909 4.340 0.214 0.000 0.279 210 L C 1.337 178.194 176.870 -0.022 0.000 1.227 210 L CA 1.859 56.656 54.840 -0.073 0.000 0.900 210 L CB -0.296 41.713 42.059 -0.084 0.000 1.144 210 L HN 0.678 nan 8.230 nan 0.000 0.496 211 G N 2.768 111.611 108.800 0.071 0.000 2.253 211 G HA2 -0.285 3.803 3.960 0.214 0.000 0.251 211 G HA3 -0.285 3.803 3.960 0.214 0.000 0.251 211 G C 0.798 175.711 174.900 0.021 0.000 0.998 211 G CA 0.424 45.583 45.100 0.098 0.000 0.621 211 G HN 1.326 nan 8.290 nan 0.000 0.524 212 G N -1.154 107.535 108.800 -0.185 0.000 2.848 212 G HA2 0.509 4.597 3.960 0.214 0.000 0.213 212 G HA3 0.509 4.597 3.960 0.214 0.000 0.213 212 G C 0.109 174.895 174.900 -0.189 0.000 1.101 212 G CA 0.951 45.726 45.100 -0.542 0.000 0.778 212 G HN 1.130 nan 8.290 nan 0.000 0.536 213 V N 1.107 120.865 119.914 -0.261 0.000 2.760 213 V HA 0.385 4.634 4.120 0.214 0.000 0.309 213 V C -2.535 172.994 176.094 -0.942 0.000 1.077 213 V CA -1.942 60.082 62.300 -0.460 0.000 0.910 213 V CB 2.672 34.307 31.823 -0.314 0.000 1.008 213 V HN -0.090 nan 8.190 nan 0.000 0.424 214 P HA 0.301 nan 4.420 nan 0.000 0.263 214 P C -0.892 175.820 177.300 -0.979 0.000 1.195 214 P CA 0.561 62.515 63.100 -1.911 0.000 0.762 214 P CB 0.227 31.177 31.700 -1.250 0.000 0.799 215 I N 3.783 123.754 120.570 -0.999 0.000 2.656 215 I HA 0.324 4.623 4.170 0.214 0.000 0.292 215 I C -0.922 174.780 176.117 -0.693 0.000 1.144 215 I CA -0.783 60.129 61.300 -0.646 0.000 1.038 215 I CB 2.260 39.971 38.000 -0.480 0.000 1.244 215 I HN 0.236 nan 8.210 nan 0.000 0.420 216 Y N 5.424 125.646 120.300 -0.131 0.000 2.681 216 Y HA 0.328 5.010 4.550 0.220 0.000 0.347 216 Y C 0.838 176.704 175.900 -0.056 0.000 1.029 216 Y CA -0.671 57.405 58.100 -0.040 0.000 1.279 216 Y CB 1.516 39.970 38.460 -0.011 0.000 1.096 216 Y HN 0.593 nan 8.280 nan 0.000 0.580 217 M N 0.683 120.306 119.600 0.039 0.000 2.073 217 M HA -0.248 4.360 4.480 0.214 0.000 0.258 217 M C 0.792 177.127 176.300 0.059 0.000 1.070 217 M CA 2.300 57.603 55.300 0.005 0.000 1.103 217 M CB 0.144 32.751 32.600 0.011 0.000 1.321 217 M HN 0.587 nan 8.290 nan 0.000 0.405 218 D N -0.171 120.284 120.400 0.091 0.000 2.097 218 D HA -0.155 4.613 4.640 0.214 0.000 0.197 218 D C 2.069 178.417 176.300 0.081 0.000 0.984 218 D CA 1.309 55.361 54.000 0.086 0.000 0.826 218 D CB -0.480 40.371 40.800 0.085 0.000 0.973 218 D HN 0.540 nan 8.370 nan 0.000 0.460 219 Q N 0.054 119.908 119.800 0.090 0.000 2.170 219 Q HA -0.102 4.367 4.340 0.214 0.000 0.203 219 Q C 1.665 177.689 176.000 0.041 0.000 0.976 219 Q CA 0.857 56.692 55.803 0.053 0.000 0.858 219 Q CB -0.066 28.682 28.738 0.017 0.000 0.907 219 Q HN 0.432 nan 8.270 nan 0.000 0.433 220 Q N -0.863 118.974 119.800 0.062 0.000 2.403 220 Q HA 0.092 4.560 4.340 0.214 0.000 0.203 220 Q C 0.622 176.649 176.000 0.045 0.000 0.932 220 Q CA 0.332 56.160 55.803 0.042 0.000 0.945 220 Q CB 0.668 29.427 28.738 0.035 0.000 1.045 220 Q HN 0.519 nan 8.270 nan 0.000 0.511 221 G N 1.569 110.417 108.800 0.080 0.000 2.160 221 G HA2 -0.281 3.808 3.960 0.214 0.000 0.251 221 G HA3 -0.281 3.808 3.960 0.214 0.000 0.251 221 G C 0.051 175.044 174.900 0.155 0.000 1.008 221 G CA -0.098 45.097 45.100 0.158 0.000 0.724 221 G HN 0.335 nan 8.290 nan 0.000 0.514 222 I N 0.789 121.403 120.570 0.072 0.000 2.496 222 I HA 0.207 4.506 4.170 0.214 0.000 0.285 222 I C 0.976 177.137 176.117 0.074 0.000 1.080 222 I CA -0.395 60.923 61.300 0.030 0.000 1.404 222 I CB 0.798 38.756 38.000 -0.069 0.000 1.403 222 I HN 0.022 nan 8.210 nan 0.000 0.539 223 D N 5.962 126.422 120.400 0.098 0.000 2.323 223 D HA 0.182 4.950 4.640 0.214 0.000 0.218 223 D C 0.143 176.476 176.300 0.055 0.000 0.973 223 D CA 1.162 55.231 54.000 0.114 0.000 0.890 223 D CB 0.716 41.620 40.800 0.173 0.000 1.011 223 D HN 0.250 nan 8.370 nan 0.000 0.499 224 I N 0.286 120.844 120.570 -0.020 0.000 2.619 224 I HA 0.374 4.673 4.170 0.214 0.000 0.292 224 I C -0.641 175.387 176.117 -0.149 0.000 1.100 224 I CA -0.545 60.659 61.300 -0.160 0.000 1.043 224 I CB 2.790 40.609 38.000 -0.303 0.000 1.239 224 I HN -0.244 nan 8.210 nan 0.000 0.420 225 M N 6.131 125.640 119.600 -0.151 0.000 2.421 225 M HA 0.618 5.227 4.480 0.214 0.000 0.287 225 M C -2.060 174.191 176.300 -0.081 0.000 1.183 225 M CA -0.524 54.630 55.300 -0.244 0.000 0.916 225 M CB 2.221 34.554 32.600 -0.444 0.000 1.701 225 M HN 0.620 nan 8.290 nan 0.000 0.470 226 Y N 0.444 120.642 120.300 -0.170 0.000 2.576 226 Y HA 0.933 5.612 4.550 0.216 0.000 0.346 226 Y C -0.940 174.882 175.900 -0.130 0.000 1.018 226 Y CA -0.886 57.184 58.100 -0.052 0.000 1.050 226 Y CB 1.705 40.140 38.460 -0.041 0.000 1.280 226 Y HN 0.696 nan 8.280 nan 0.000 0.474 227 S N 0.399 116.192 115.700 0.154 0.000 2.752 227 S HA 0.794 5.392 4.470 0.214 0.000 0.284 227 S C -1.520 173.123 174.600 0.072 0.000 1.189 227 S CA -0.399 57.808 58.200 0.012 0.000 0.835 227 S CB 1.546 64.732 63.200 -0.024 0.000 1.192 227 S HN 0.954 nan 8.310 nan 0.000 0.506 228 S N -0.384 115.307 115.700 -0.014 0.000 2.697 228 S HA 0.557 5.156 4.470 0.214 0.000 0.289 228 S C 0.804 175.406 174.600 0.005 0.000 1.149 228 S CA 0.152 58.344 58.200 -0.014 0.000 0.850 228 S CB 1.389 64.545 63.200 -0.075 0.000 1.151 228 S HN 0.912 nan 8.310 nan 0.000 0.491 229 S N 0.948 116.655 115.700 0.013 0.000 2.470 229 S HA -0.056 4.543 4.470 0.214 0.000 0.225 229 S C 1.367 175.986 174.600 0.030 0.000 1.006 229 S CA 0.572 58.788 58.200 0.028 0.000 0.934 229 S CB -0.232 62.987 63.200 0.031 0.000 0.778 229 S HN 0.753 nan 8.310 nan 0.000 0.517 230 Q N 0.340 120.153 119.800 0.021 0.000 2.319 230 Q HA 0.252 4.721 4.340 0.214 0.000 0.202 230 Q C 0.531 176.556 176.000 0.042 0.000 0.896 230 Q CA -0.167 55.657 55.803 0.034 0.000 0.942 230 Q CB 0.158 28.917 28.738 0.035 0.000 1.083 230 Q HN 0.290 nan 8.270 nan 0.000 0.510 231 K N 0.601 121.020 120.400 0.030 0.000 4.310 231 K HA 0.187 4.636 4.320 0.214 0.000 0.185 231 K C 1.982 178.623 176.600 0.069 0.000 1.134 231 K CA 0.306 56.617 56.287 0.039 0.000 1.860 231 K CB -0.762 31.736 32.500 -0.003 0.000 2.614 231 K HN -0.054 nan 8.250 nan 0.000 0.570 232 V N 1.983 121.935 119.914 0.062 0.000 2.469 232 V HA -0.202 4.047 4.120 0.214 0.000 0.251 232 V C 2.388 178.555 176.094 0.121 0.000 1.064 232 V CA 1.459 63.826 62.300 0.111 0.000 1.066 232 V CB -0.517 31.324 31.823 0.031 0.000 0.667 232 V HN 0.236 nan 8.190 nan 0.000 0.461 233 L N 0.134 121.408 121.223 0.084 0.000 2.265 233 L HA -0.043 4.426 4.340 0.214 0.000 0.215 233 L C 1.088 178.004 176.870 0.078 0.000 1.117 233 L CA 1.421 56.310 54.840 0.082 0.000 0.782 233 L CB -1.434 40.666 42.059 0.067 0.000 0.914 233 L HN 0.572 nan 8.230 nan 0.000 0.441 234 N N -2.040 116.708 118.700 0.080 0.000 2.754 234 N HA -0.166 4.702 4.740 0.214 0.000 0.248 234 N C 0.005 175.537 175.510 0.037 0.000 1.093 234 N CA 0.305 53.397 53.050 0.069 0.000 0.699 234 N CB -1.160 37.374 38.487 0.078 0.000 1.016 234 N HN 0.449 nan 8.380 nan 0.000 0.552 235 A N -0.211 122.634 122.820 0.042 0.000 2.313 235 A HA 0.818 5.266 4.320 0.214 0.000 0.323 235 A C -2.412 175.194 177.584 0.037 0.000 1.133 235 A CA -1.526 50.532 52.037 0.036 0.000 0.847 235 A CB 0.986 20.011 19.000 0.042 0.000 1.308 235 A HN -0.062 nan 8.150 nan 0.000 0.475 236 P HA 0.278 nan 4.420 nan 0.000 0.269 236 P C -2.505 174.817 177.300 0.036 0.000 1.215 236 P CA -0.735 62.386 63.100 0.036 0.000 0.780 236 P CB -0.210 31.511 31.700 0.036 0.000 0.898 237 P HA 0.195 nan 4.420 nan 0.000 0.272 237 P C 0.752 178.070 177.300 0.031 0.000 1.230 237 P CA 0.485 63.605 63.100 0.034 0.000 0.788 237 P CB 0.324 32.047 31.700 0.039 0.000 0.949 238 G N 0.317 109.133 108.800 0.027 0.000 2.260 238 G HA2 -0.084 4.005 3.960 0.214 0.000 0.179 238 G HA3 -0.084 4.005 3.960 0.214 0.000 0.179 238 G C -0.121 174.794 174.900 0.026 0.000 1.002 238 G CA 0.123 45.239 45.100 0.026 0.000 0.677 238 G HN 0.685 nan 8.290 nan 0.000 0.486 239 I N -1.505 119.079 120.570 0.024 0.000 2.730 239 I HA 0.886 5.185 4.170 0.214 0.000 0.298 239 I C -0.514 175.609 176.117 0.011 0.000 1.089 239 I CA -1.096 60.218 61.300 0.023 0.000 1.041 239 I CB 2.260 40.283 38.000 0.039 0.000 1.235 239 I HN -0.054 nan 8.210 nan 0.000 0.423 240 S N 4.608 120.309 115.700 0.001 0.000 2.607 240 S HA 0.809 5.407 4.470 0.214 0.000 0.303 240 S C -0.739 173.858 174.600 -0.004 0.000 1.086 240 S CA -0.630 57.573 58.200 0.005 0.000 0.995 240 S CB 1.938 65.130 63.200 -0.013 0.000 1.084 240 S HN 0.452 nan 8.310 nan 0.000 0.507 241 L N 2.095 123.351 121.223 0.055 0.000 2.341 241 L HA 0.682 5.150 4.340 0.214 0.000 0.278 241 L C -0.552 176.426 176.870 0.180 0.000 1.005 241 L CA -0.123 54.736 54.840 0.032 0.000 0.818 241 L CB 1.252 43.360 42.059 0.082 0.000 1.259 241 L HN 0.626 nan 8.230 nan 0.000 0.418 242 I N 1.096 121.698 120.570 0.052 0.000 2.827 242 I HA 0.671 4.970 4.170 0.214 0.000 0.298 242 I C -1.162 175.024 176.117 0.115 0.000 1.235 242 I CA -0.006 61.398 61.300 0.173 0.000 1.021 242 I CB 2.224 40.307 38.000 0.139 0.000 1.259 242 I HN 0.573 nan 8.210 nan 0.000 0.427 243 S N 5.643 121.468 115.700 0.208 0.000 2.575 243 S HA 0.719 5.318 4.470 0.214 0.000 0.278 243 S C -1.642 173.018 174.600 0.100 0.000 1.139 243 S CA -0.327 57.989 58.200 0.195 0.000 0.954 243 S CB 0.905 64.266 63.200 0.267 0.000 1.054 243 S HN 0.376 nan 8.310 nan 0.000 0.483 244 F N 4.372 124.384 119.950 0.102 0.000 2.507 244 F HA 0.447 5.104 4.527 0.217 0.000 0.325 244 F C 0.587 176.438 175.800 0.086 0.000 1.116 244 F CA -0.959 57.103 58.000 0.103 0.000 0.930 244 F CB 1.578 40.636 39.000 0.096 0.000 1.146 244 F HN 0.669 nan 8.300 nan 0.000 0.447 245 N N 0.841 119.688 118.700 0.246 0.000 2.364 245 N HA 0.071 4.940 4.740 0.214 0.000 0.264 245 N C 0.406 176.010 175.510 0.157 0.000 1.263 245 N CA -0.288 52.859 53.050 0.163 0.000 0.959 245 N CB 0.461 39.014 38.487 0.108 0.000 1.204 245 N HN 0.470 nan 8.380 nan 0.000 0.550 246 D N -0.612 119.842 120.400 0.090 0.000 2.178 246 D HA -0.132 4.637 4.640 0.214 0.000 0.202 246 D C 1.371 177.722 176.300 0.085 0.000 0.974 246 D CA 1.006 55.045 54.000 0.065 0.000 0.841 246 D CB 0.039 40.847 40.800 0.014 0.000 0.953 246 D HN 0.628 nan 8.370 nan 0.000 0.478 247 K N 0.726 121.162 120.400 0.059 0.000 2.057 247 K HA -0.115 4.334 4.320 0.214 0.000 0.207 247 K C 1.969 178.690 176.600 0.202 0.000 1.049 247 K CA 1.189 57.512 56.287 0.059 0.000 0.931 247 K CB 0.040 32.521 32.500 -0.031 0.000 0.714 247 K HN -0.001 nan 8.250 nan 0.000 0.440 248 A N 1.430 124.382 122.820 0.221 0.000 1.898 248 A HA -0.172 4.276 4.320 0.214 0.000 0.216 248 A C 2.033 179.804 177.584 0.312 0.000 1.181 248 A CA 1.610 53.832 52.037 0.308 0.000 0.620 248 A CB -0.410 18.829 19.000 0.397 0.000 0.819 248 A HN 0.329 nan 8.150 nan 0.000 0.442 249 K N -1.603 118.951 120.400 0.257 0.000 2.063 249 K HA -0.221 4.227 4.320 0.214 0.000 0.208 249 K C 1.902 178.657 176.600 0.259 0.000 1.048 249 K CA 1.795 58.200 56.287 0.196 0.000 0.928 249 K CB -0.395 32.159 32.500 0.090 0.000 0.713 249 K HN 0.552 nan 8.250 nan 0.000 0.442 250 Y N 1.627 121.980 120.300 0.089 0.000 2.165 250 Y HA -0.322 4.356 4.550 0.214 0.000 0.286 250 Y C 2.198 178.177 175.900 0.131 0.000 1.155 250 Y CA 2.294 60.445 58.100 0.085 0.000 1.164 250 Y CB -0.192 38.294 38.460 0.043 0.000 0.978 250 Y HN -0.008 nan 8.280 nan 0.000 0.513 251 K N 0.152 120.678 120.400 0.210 0.000 2.032 251 K HA -0.139 4.309 4.320 0.214 0.000 0.209 251 K C 1.850 178.486 176.600 0.061 0.000 1.048 251 K CA 2.116 58.463 56.287 0.100 0.000 0.927 251 K CB -0.873 31.736 32.500 0.181 0.000 0.712 251 K HN 0.289 nan 8.250 nan 0.000 0.441 252 V N 0.131 120.117 119.914 0.119 0.000 2.295 252 V HA -0.232 4.016 4.120 0.214 0.000 0.246 252 V C 1.960 178.053 176.094 -0.002 0.000 1.049 252 V CA 1.859 64.192 62.300 0.054 0.000 1.024 252 V CB -0.709 31.134 31.823 0.034 0.000 0.648 252 V HN 0.268 nan 8.190 nan 0.000 0.447 253 Y N 0.476 120.738 120.300 -0.065 0.000 2.497 253 Y HA -0.087 4.591 4.550 0.214 0.000 0.292 253 Y C 2.616 178.442 175.900 -0.124 0.000 1.137 253 Y CA 1.181 59.233 58.100 -0.079 0.000 1.285 253 Y CB -0.345 38.084 38.460 -0.051 0.000 0.991 253 Y HN 0.181 nan 8.280 nan 0.000 0.556 254 S N -0.461 115.199 115.700 -0.067 0.000 2.603 254 S HA 0.043 4.642 4.470 0.214 0.000 0.220 254 S C 0.731 175.281 174.600 -0.083 0.000 0.967 254 S CA -0.091 58.024 58.200 -0.143 0.000 0.920 254 S CB -0.211 62.822 63.200 -0.278 0.000 0.773 254 S HN 0.265 nan 8.310 nan 0.000 0.529 255 R N 1.641 122.099 120.500 -0.069 0.000 2.623 255 R HA 0.121 4.590 4.340 0.214 0.000 0.271 255 R C 1.077 177.344 176.300 -0.055 0.000 1.043 255 R CA 0.243 56.308 56.100 -0.058 0.000 1.083 255 R CB 0.402 30.661 30.300 -0.068 0.000 0.974 255 R HN 0.207 nan 8.270 nan 0.000 0.436 256 K N 0.428 120.804 120.400 -0.040 0.000 2.155 256 K HA -0.053 4.396 4.320 0.214 0.000 0.203 256 K C 0.780 177.355 176.600 -0.042 0.000 1.052 256 K CA 1.295 57.562 56.287 -0.035 0.000 0.948 256 K CB 0.199 32.685 32.500 -0.023 0.000 0.728 256 K HN 0.709 nan 8.250 nan 0.000 0.448 257 T N -1.264 113.261 114.554 -0.048 0.000 2.916 257 T HA 0.371 4.849 4.350 0.214 0.000 0.292 257 T C -0.649 174.009 174.700 -0.070 0.000 1.055 257 T CA -1.174 60.893 62.100 -0.054 0.000 1.009 257 T CB 2.169 71.007 68.868 -0.049 0.000 1.118 257 T HN -0.164 nan 8.240 nan 0.000 0.497 258 K N 1.848 122.205 120.400 -0.073 0.000 2.355 258 K HA 0.328 4.777 4.320 0.214 0.000 0.270 258 K C -2.380 174.171 176.600 -0.083 0.000 1.003 258 K CA -1.278 54.958 56.287 -0.085 0.000 0.957 258 K CB -0.089 32.370 32.500 -0.068 0.000 0.939 258 K HN 0.413 nan 8.250 nan 0.000 0.482 259 P HA -0.129 nan 4.420 nan 0.000 0.266 259 P C 0.930 178.158 177.300 -0.119 0.000 1.193 259 P CA -0.093 62.960 63.100 -0.079 0.000 0.770 259 P CB 0.461 32.138 31.700 -0.038 0.000 0.836 260 V N -0.029 119.750 119.914 -0.225 0.000 2.594 260 V HA -0.121 4.128 4.120 0.214 0.000 0.253 260 V C 0.946 176.915 176.094 -0.208 0.000 1.069 260 V CA 1.622 63.754 62.300 -0.281 0.000 1.082 260 V CB -0.825 30.712 31.823 -0.476 0.000 0.680 260 V HN 0.526 nan 8.190 nan 0.000 0.469 261 S N -0.671 114.936 115.700 -0.154 0.000 2.429 261 S HA 0.456 5.054 4.470 0.214 0.000 0.302 261 S C 0.114 174.755 174.600 0.068 0.000 1.115 261 S CA -0.668 57.554 58.200 0.037 0.000 1.095 261 S CB 0.945 64.280 63.200 0.225 0.000 0.987 261 S HN 0.420 nan 8.310 nan 0.000 0.474 262 F N 5.627 125.525 119.950 -0.087 0.000 2.113 262 F HA 0.016 4.672 4.527 0.215 0.000 0.297 262 F C 1.155 176.769 175.800 -0.309 0.000 1.103 262 F CA 1.462 59.313 58.000 -0.247 0.000 1.248 262 F CB -0.336 38.423 39.000 -0.402 0.000 0.999 262 F HN 0.783 nan 8.300 nan 0.000 0.475 263 Y N 0.304 120.627 120.300 0.039 0.000 2.421 263 Y HA -0.121 4.558 4.550 0.214 0.000 0.292 263 Y C 2.452 178.409 175.900 0.095 0.000 1.136 263 Y CA 1.610 59.708 58.100 -0.004 0.000 1.255 263 Y CB -0.693 37.841 38.460 0.123 0.000 0.991 263 Y HN 0.216 nan 8.280 nan 0.000 0.552 264 T N -3.584 111.100 114.554 0.217 0.000 3.092 264 T HA 0.060 4.538 4.350 0.214 0.000 0.258 264 T C 0.182 174.944 174.700 0.104 0.000 1.031 264 T CA -0.339 61.873 62.100 0.187 0.000 0.925 264 T CB -0.198 68.791 68.868 0.202 0.000 1.036 264 T HN -0.018 nan 8.240 nan 0.000 0.544 265 D N 1.444 121.847 120.400 0.004 0.000 2.434 265 D HA 0.033 4.801 4.640 0.214 0.000 0.252 265 D C 1.016 177.273 176.300 -0.071 0.000 1.185 265 D CA -0.464 53.490 54.000 -0.076 0.000 0.886 265 D CB 0.688 41.362 40.800 -0.210 0.000 1.148 265 D HN 0.076 nan 8.370 nan 0.000 0.483 266 I N 3.665 124.156 120.570 -0.131 0.000 2.567 266 I HA -0.223 4.075 4.170 0.214 0.000 0.257 266 I C 2.124 178.175 176.117 -0.111 0.000 1.184 266 I CA 1.199 62.385 61.300 -0.191 0.000 1.451 266 I CB -0.197 37.507 38.000 -0.493 0.000 1.089 266 I HN 0.452 nan 8.210 nan 0.000 0.441 267 T N -0.829 113.657 114.554 -0.113 0.000 2.788 267 T HA -0.252 4.227 4.350 0.214 0.000 0.268 267 T C 1.719 176.397 174.700 -0.036 0.000 1.044 267 T CA 1.967 64.023 62.100 -0.073 0.000 1.139 267 T CB -0.483 68.289 68.868 -0.161 0.000 0.867 267 T HN 0.454 nan 8.240 nan 0.000 0.454 268 Y N 1.398 121.560 120.300 -0.230 0.000 2.231 268 Y HA 0.200 4.878 4.550 0.214 0.000 0.294 268 Y C 1.976 177.817 175.900 -0.098 0.000 1.120 268 Y CA 0.627 58.572 58.100 -0.260 0.000 1.141 268 Y CB -0.484 37.625 38.460 -0.584 0.000 1.022 268 Y HN 0.049 nan 8.280 nan 0.000 0.523 269 L N 0.170 121.336 121.223 -0.095 0.000 2.079 269 L HA -0.239 4.230 4.340 0.214 0.000 0.210 269 L C 2.764 179.641 176.870 0.011 0.000 1.081 269 L CA 1.291 56.102 54.840 -0.047 0.000 0.752 269 L CB -1.016 41.071 42.059 0.046 0.000 0.896 269 L HN 0.372 nan 8.230 nan 0.000 0.433 270 A N 0.161 122.972 122.820 -0.014 0.000 1.902 270 A HA -0.224 4.224 4.320 0.214 0.000 0.217 270 A C 2.330 179.927 177.584 0.023 0.000 1.181 270 A CA 1.755 53.809 52.037 0.027 0.000 0.623 270 A CB -0.321 18.689 19.000 0.018 0.000 0.818 270 A HN 0.337 nan 8.150 nan 0.000 0.443 271 K N -0.853 119.520 120.400 -0.044 0.000 2.002 271 K HA -0.114 4.335 4.320 0.214 0.000 0.209 271 K C 1.942 178.478 176.600 -0.107 0.000 1.048 271 K CA 1.360 57.607 56.287 -0.065 0.000 0.930 271 K CB -0.466 31.984 32.500 -0.083 0.000 0.714 271 K HN 0.369 nan 8.250 nan 0.000 0.438 272 L N 0.148 121.247 121.223 -0.208 0.000 2.043 272 L HA -0.173 4.295 4.340 0.214 0.000 0.212 272 L C 1.292 178.002 176.870 -0.266 0.000 1.075 272 L CA 1.814 56.496 54.840 -0.264 0.000 0.752 272 L CB -0.536 41.309 42.059 -0.356 0.000 0.891 272 L HN 0.271 nan 8.230 nan 0.000 0.432 273 W N 0.061 121.288 121.300 -0.122 0.000 3.353 273 W HA 0.417 5.207 4.660 0.216 0.000 0.304 273 W C 1.552 178.040 176.519 -0.052 0.000 1.273 273 W CA 0.504 57.806 57.345 -0.071 0.000 1.773 273 W CB -0.404 29.023 29.460 -0.055 0.000 1.095 273 W HN 0.390 nan 8.180 nan 0.000 0.676 274 G N -0.093 108.737 108.800 0.050 0.000 2.305 274 G HA2 -0.349 3.739 3.960 0.214 0.000 0.287 274 G HA3 -0.349 3.739 3.960 0.214 0.000 0.287 274 G C 0.543 175.482 174.900 0.064 0.000 1.036 274 G CA 0.377 45.495 45.100 0.030 0.000 0.887 274 G HN 0.374 nan 8.290 nan 0.000 0.505 275 C N -0.602 118.746 119.300 0.080 0.000 2.626 275 C HA 0.297 4.886 4.460 0.214 0.000 0.266 275 C C 1.311 176.323 174.990 0.037 0.000 1.317 275 C CA 0.454 59.513 59.018 0.068 0.000 1.716 275 C CB -0.459 27.326 27.740 0.075 0.000 1.819 275 C HN 0.640 nan 8.230 nan 0.000 0.578 276 E N 0.496 120.712 120.200 0.027 0.000 4.129 276 E HA 0.429 4.908 4.350 0.214 0.000 0.222 276 E C 0.595 177.202 176.600 0.011 0.000 1.179 276 E CA 0.034 56.442 56.400 0.014 0.000 1.334 276 E CB 0.543 30.252 29.700 0.015 0.000 1.202 276 E HN 0.473 nan 8.360 nan 0.000 0.428 282 I N 0.815 121.333 120.570 -0.087 0.000 3.842 282 I HA 0.741 5.040 4.170 0.214 0.000 0.273 282 I C 0.382 176.456 176.117 -0.071 0.000 1.348 282 I CA -0.776 60.513 61.300 -0.018 0.000 0.948 282 I CB 0.560 38.564 38.000 0.007 0.000 1.534 282 I HN 0.854 nan 8.210 nan 0.000 0.656 283 H N 0.681 119.760 119.070 0.015 0.000 2.467 283 H HA 0.763 5.448 4.556 0.214 0.000 0.331 283 H C -0.149 175.203 175.328 0.041 0.000 1.120 283 H CA 0.916 56.981 56.048 0.028 0.000 1.270 283 H CB 0.706 30.506 29.762 0.063 0.000 1.466 283 H HN 1.219 nan 8.280 nan 0.000 0.504 284 H N -0.734 118.392 119.070 0.094 0.000 3.020 284 H HA 0.211 4.896 4.556 0.214 0.000 0.303 284 H C -0.878 174.295 175.328 -0.259 0.000 1.332 284 H CA -0.659 55.408 56.048 0.031 0.000 1.282 284 H CB 0.777 30.551 29.762 0.020 0.000 1.928 284 H HN 0.584 nan 8.280 nan 0.000 0.519 285 T N 3.375 117.746 114.554 -0.305 0.000 3.465 285 T HA 0.351 4.829 4.350 0.214 0.000 0.323 285 T C 0.911 175.352 174.700 -0.431 0.000 1.774 285 T CA 0.316 61.966 62.100 -0.749 0.000 1.348 285 T CB -1.196 67.510 68.868 -0.271 0.000 1.147 285 T HN 1.050 nan 8.240 nan 0.000 0.778 286 T N 1.304 115.643 114.554 -0.357 0.000 2.926 286 T HA 0.225 4.704 4.350 0.214 0.000 0.307 286 T C -2.459 172.294 174.700 0.089 0.000 1.059 286 T CA -1.656 60.431 62.100 -0.023 0.000 1.122 286 T CB 0.360 69.227 68.868 -0.002 0.000 0.972 286 T HN 0.062 nan 8.240 nan 0.000 0.545 287 P HA 0.156 nan 4.420 nan 0.000 0.268 287 P C 1.263 178.557 177.300 -0.011 0.000 1.485 287 P CA -0.307 62.831 63.100 0.064 0.000 1.102 287 P CB 0.301 32.032 31.700 0.052 0.000 1.501 288 V N 3.840 123.720 119.914 -0.057 0.000 2.231 288 V HA -0.321 3.927 4.120 0.214 0.000 0.250 288 V C 2.806 178.524 176.094 -0.628 0.000 1.058 288 V CA 3.209 65.314 62.300 -0.325 0.000 1.022 288 V CB -1.873 29.744 31.823 -0.344 0.000 0.640 288 V HN 0.519 nan 8.190 nan 0.000 0.445 289 T N -2.540 111.770 114.554 -0.407 0.000 2.788 289 T HA -0.174 4.305 4.350 0.214 0.000 0.268 289 T C 1.894 176.529 174.700 -0.107 0.000 1.044 289 T CA 1.727 63.667 62.100 -0.266 0.000 1.139 289 T CB -0.516 68.330 68.868 -0.038 0.000 0.867 289 T HN 0.429 nan 8.240 nan 0.000 0.454 290 S N 1.825 117.485 115.700 -0.068 0.000 2.382 290 S HA 0.098 4.697 4.470 0.214 0.000 0.228 290 S C 1.983 176.594 174.600 0.019 0.000 1.027 290 S CA 1.094 59.295 58.200 0.002 0.000 0.991 290 S CB -0.556 62.658 63.200 0.025 0.000 0.823 290 S HN 0.442 nan 8.310 nan 0.000 0.469 291 L N -0.116 121.090 121.223 -0.027 0.000 2.093 291 L HA -0.107 4.362 4.340 0.214 0.000 0.208 291 L C 2.302 179.233 176.870 0.102 0.000 1.085 291 L CA 1.195 56.059 54.840 0.040 0.000 0.755 291 L CB -0.742 41.336 42.059 0.032 0.000 0.904 291 L HN 0.293 nan 8.230 nan 0.000 0.435 292 Y N -0.454 119.876 120.300 0.050 0.000 2.145 292 Y HA -0.247 4.431 4.550 0.213 0.000 0.286 292 Y C 2.836 178.752 175.900 0.028 0.000 1.145 292 Y CA 0.586 58.704 58.100 0.031 0.000 1.148 292 Y CB -1.522 36.948 38.460 0.016 0.000 0.981 292 Y HN 0.211 nan 8.280 nan 0.000 0.507 293 C N -0.736 118.679 119.300 0.191 0.000 2.432 293 C HA -0.147 4.441 4.460 0.214 0.000 0.277 293 C C 2.835 177.877 174.990 0.085 0.000 1.249 293 C CA 0.527 59.611 59.018 0.111 0.000 1.725 293 C CB -1.425 26.363 27.740 0.080 0.000 2.028 293 C HN 0.534 nan 8.230 nan 0.000 0.477 294 L N 1.461 122.736 121.223 0.086 0.000 2.042 294 L HA -0.107 4.361 4.340 0.214 0.000 0.210 294 L C 2.724 179.642 176.870 0.080 0.000 1.076 294 L CA 1.802 56.687 54.840 0.075 0.000 0.749 294 L CB -0.898 41.205 42.059 0.074 0.000 0.893 294 L HN 0.223 nan 8.230 nan 0.000 0.432 295 R N -0.074 120.488 120.500 0.103 0.000 2.083 295 R HA -0.176 4.292 4.340 0.214 0.000 0.237 295 R C 2.032 178.371 176.300 0.065 0.000 1.137 295 R CA 1.879 58.035 56.100 0.093 0.000 0.951 295 R CB -0.441 29.931 30.300 0.120 0.000 0.851 295 R HN 0.485 nan 8.270 nan 0.000 0.434 296 E N 0.169 120.406 120.200 0.062 0.000 2.072 296 E HA -0.080 4.399 4.350 0.214 0.000 0.191 296 E C 2.090 178.709 176.600 0.031 0.000 0.985 296 E CA 1.144 57.565 56.400 0.035 0.000 0.801 296 E CB -0.263 29.452 29.700 0.024 0.000 0.750 296 E HN 0.264 nan 8.360 nan 0.000 0.452 297 S N 1.243 116.967 115.700 0.041 0.000 2.359 297 S HA -0.114 4.484 4.470 0.214 0.000 0.224 297 S C 2.179 176.814 174.600 0.057 0.000 1.035 297 S CA 0.902 59.129 58.200 0.045 0.000 1.018 297 S CB -0.280 62.951 63.200 0.051 0.000 0.876 297 S HN 0.182 nan 8.310 nan 0.000 0.448 298 L N 1.072 122.332 121.223 0.061 0.000 2.083 298 L HA -0.115 4.353 4.340 0.214 0.000 0.209 298 L C 2.787 179.691 176.870 0.057 0.000 1.083 298 L CA 1.107 55.991 54.840 0.073 0.000 0.752 298 L CB -0.724 41.376 42.059 0.068 0.000 0.899 298 L HN 0.317 nan 8.230 nan 0.000 0.433 299 A N 0.269 123.108 122.820 0.032 0.000 1.908 299 A HA -0.185 4.264 4.320 0.214 0.000 0.218 299 A C 2.268 179.855 177.584 0.004 0.000 1.181 299 A CA 1.541 53.581 52.037 0.005 0.000 0.627 299 A CB -0.715 18.286 19.000 0.002 0.000 0.818 299 A HN 0.361 nan 8.150 nan 0.000 0.445 300 L N -0.710 120.526 121.223 0.022 0.000 2.046 300 L HA -0.168 4.301 4.340 0.214 0.000 0.208 300 L C 2.456 179.352 176.870 0.043 0.000 1.077 300 L CA 1.245 56.102 54.840 0.029 0.000 0.747 300 L CB -0.452 41.630 42.059 0.038 0.000 0.896 300 L HN 0.387 nan 8.230 nan 0.000 0.432 301 I N -0.352 120.259 120.570 0.068 0.000 2.252 301 I HA -0.243 4.056 4.170 0.214 0.000 0.245 301 I C 2.775 178.959 176.117 0.112 0.000 1.102 301 I CA 1.044 62.403 61.300 0.099 0.000 1.385 301 I CB -0.471 37.610 38.000 0.135 0.000 1.064 301 I HN 0.179 nan 8.210 nan 0.000 0.414 302 A N 0.307 123.154 122.820 0.045 0.000 1.933 302 A HA -0.261 4.187 4.320 0.214 0.000 0.218 302 A C 2.316 179.808 177.584 -0.154 0.000 1.175 302 A CA 1.922 53.849 52.037 -0.183 0.000 0.628 302 A CB -0.587 18.247 19.000 -0.277 0.000 0.814 302 A HN 0.497 nan 8.150 nan 0.000 0.444 303 E N -0.446 119.711 120.200 -0.071 0.000 2.047 303 E HA -0.228 4.250 4.350 0.214 0.000 0.191 303 E C 2.205 178.785 176.600 -0.033 0.000 0.987 303 E CA 1.304 57.672 56.400 -0.052 0.000 0.799 303 E CB -0.152 29.532 29.700 -0.026 0.000 0.752 303 E HN 0.756 nan 8.360 nan 0.000 0.449 304 Q N -0.422 119.371 119.800 -0.010 0.000 2.079 304 Q HA 0.041 4.509 4.340 0.214 0.000 0.200 304 Q C 0.584 176.572 176.000 -0.020 0.000 0.974 304 Q CA 0.710 56.510 55.803 -0.006 0.000 0.840 304 Q CB 0.162 28.906 28.738 0.010 0.000 0.898 304 Q HN 0.365 nan 8.270 nan 0.000 0.430 305 G N -0.430 108.366 108.800 -0.006 0.000 2.777 305 G HA2 -0.226 3.862 3.960 0.214 0.000 0.686 305 G HA3 -0.226 3.862 3.960 0.214 0.000 0.686 305 G C 0.030 174.863 174.900 -0.112 0.000 1.177 305 G CA -0.451 44.656 45.100 0.012 0.000 0.775 305 G HN 0.193 nan 8.290 nan 0.000 0.613 306 L N 0.863 121.953 121.223 -0.223 0.000 2.042 306 L HA -0.112 4.357 4.340 0.214 0.000 0.210 306 L C 2.922 179.083 176.870 -1.181 0.000 1.076 306 L CA 1.982 56.307 54.840 -0.858 0.000 0.749 306 L CB -0.306 41.020 42.059 -1.222 0.000 0.893 306 L HN 0.731 nan 8.230 nan 0.000 0.432 307 E N 0.149 119.933 120.200 -0.693 0.000 2.070 307 E HA -0.218 4.260 4.350 0.214 0.000 0.197 307 E C 1.954 178.480 176.600 -0.123 0.000 1.004 307 E CA 1.276 57.497 56.400 -0.299 0.000 0.805 307 E CB -0.466 29.194 29.700 -0.067 0.000 0.744 307 E HN 0.515 nan 8.360 nan 0.000 0.451 308 N N 0.542 119.174 118.700 -0.114 0.000 2.166 308 N HA -0.126 4.742 4.740 0.214 0.000 0.186 308 N C 1.994 177.503 175.510 -0.002 0.000 1.019 308 N CA 0.723 53.755 53.050 -0.031 0.000 0.856 308 N CB -0.740 37.733 38.487 -0.024 0.000 0.993 308 N HN 0.181 nan 8.380 nan 0.000 0.426 309 C N 0.279 119.538 119.300 -0.067 0.000 2.453 309 C HA -0.069 4.519 4.460 0.214 0.000 0.277 309 C C 2.382 177.547 174.990 0.292 0.000 1.262 309 C CA 0.309 59.367 59.018 0.067 0.000 1.718 309 C CB -1.333 26.394 27.740 -0.021 0.000 2.031 309 C HN 0.520 nan 8.230 nan 0.000 0.480 310 W N 0.776 122.144 121.300 0.114 0.000 2.363 310 W HA -0.011 4.761 4.660 0.187 0.000 0.296 310 W C 2.712 179.289 176.519 0.095 0.000 1.212 310 W CA 0.991 58.384 57.345 0.079 0.000 1.260 310 W CB -1.425 28.043 29.460 0.013 0.000 1.131 310 W HN 0.417 nan 8.180 nan 0.000 0.530 311 R N 0.762 121.431 120.500 0.282 0.000 2.081 311 R HA -0.149 4.320 4.340 0.214 0.000 0.235 311 R C 2.509 178.881 176.300 0.118 0.000 1.131 311 R CA 1.450 57.650 56.100 0.166 0.000 0.960 311 R CB -0.466 29.900 30.300 0.109 0.000 0.856 311 R HN -0.123 nan 8.270 nan 0.000 0.436 312 R N 0.014 120.576 120.500 0.103 0.000 2.091 312 R HA -0.175 4.294 4.340 0.214 0.000 0.238 312 R C 1.732 178.008 176.300 -0.040 0.000 1.136 312 R CA 2.184 58.288 56.100 0.007 0.000 0.959 312 R CB -0.522 29.757 30.300 -0.035 0.000 0.856 312 R HN 0.443 nan 8.270 nan 0.000 0.437 313 H N -0.429 118.680 119.070 0.066 0.000 2.357 313 H HA 0.004 4.574 4.556 0.023 0.000 0.301 313 H C 2.230 177.569 175.328 0.017 0.000 1.082 313 H CA 1.734 57.812 56.048 0.049 0.000 1.342 313 H CB -0.097 29.709 29.762 0.073 0.000 1.389 313 H HN 0.053 nan 8.280 nan 0.000 0.511 314 R N 1.277 121.864 120.500 0.144 0.000 2.091 314 R HA -0.170 4.299 4.340 0.214 0.000 0.238 314 R C 2.014 178.325 176.300 0.017 0.000 1.136 314 R CA 1.779 57.912 56.100 0.055 0.000 0.959 314 R CB -0.178 30.160 30.300 0.063 0.000 0.856 314 R HN 0.507 nan 8.270 nan 0.000 0.437 315 E N -0.495 119.720 120.200 0.026 0.000 2.047 315 E HA -0.134 4.345 4.350 0.214 0.000 0.191 315 E C 1.836 178.446 176.600 0.017 0.000 0.987 315 E CA 1.119 57.526 56.400 0.011 0.000 0.799 315 E CB -0.086 29.615 29.700 0.001 0.000 0.752 315 E HN 0.404 nan 8.360 nan 0.000 0.449 316 A N 0.244 123.064 122.820 0.001 0.000 1.883 316 A HA -0.189 4.260 4.320 0.214 0.000 0.217 316 A C 2.388 179.990 177.584 0.029 0.000 1.186 316 A CA 2.133 54.182 52.037 0.020 0.000 0.624 316 A CB -1.013 17.963 19.000 -0.040 0.000 0.822 316 A HN 0.322 nan 8.150 nan 0.000 0.444 317 T N 0.209 114.739 114.554 -0.040 0.000 2.746 317 T HA 0.002 4.481 4.350 0.214 0.000 0.267 317 T C 2.210 176.747 174.700 -0.272 0.000 1.039 317 T CA 1.516 63.498 62.100 -0.198 0.000 1.142 317 T CB -0.438 68.276 68.868 -0.255 0.000 0.866 317 T HN 0.604 nan 8.240 nan 0.000 0.444 318 A N 0.951 123.703 122.820 -0.114 0.000 1.933 318 A HA -0.181 4.268 4.320 0.214 0.000 0.218 318 A C 2.062 179.701 177.584 0.092 0.000 1.175 318 A CA 2.088 54.111 52.037 -0.023 0.000 0.628 318 A CB -0.851 18.155 19.000 0.011 0.000 0.814 318 A HN 0.585 nan 8.150 nan 0.000 0.444 319 H N -0.715 118.363 119.070 0.013 0.000 2.357 319 H HA -0.037 4.640 4.556 0.201 0.000 0.301 319 H C 1.775 177.198 175.328 0.158 0.000 1.082 319 H CA 1.631 57.716 56.048 0.063 0.000 1.342 319 H CB -0.275 29.527 29.762 0.066 0.000 1.389 319 H HN 0.318 nan 8.280 nan 0.000 0.511 320 L N 0.042 121.328 121.223 0.105 0.000 2.017 320 L HA -0.185 4.284 4.340 0.214 0.000 0.208 320 L C 2.066 179.102 176.870 0.277 0.000 1.073 320 L CA 1.984 56.909 54.840 0.142 0.000 0.745 320 L CB -0.870 41.291 42.059 0.169 0.000 0.894 320 L HN 0.459 nan 8.230 nan 0.000 0.432 321 H N -1.381 117.780 119.070 0.152 0.000 2.421 321 H HA -0.180 4.520 4.556 0.240 0.000 0.298 321 H C 2.024 177.468 175.328 0.193 0.000 1.087 321 H CA 1.015 57.236 56.048 0.288 0.000 1.330 321 H CB 0.243 30.133 29.762 0.213 0.000 1.388 321 H HN 0.212 nan 8.280 nan 0.000 0.526 322 K N 0.436 120.936 120.400 0.166 0.000 2.025 322 K HA -0.135 4.313 4.320 0.214 0.000 0.207 322 K C 2.023 178.581 176.600 -0.069 0.000 1.049 322 K CA 1.326 57.619 56.287 0.011 0.000 0.933 322 K CB -0.244 32.210 32.500 -0.077 0.000 0.714 322 K HN 0.379 nan 8.250 nan 0.000 0.438 323 H N 0.164 119.184 119.070 -0.084 0.000 2.353 323 H HA -0.064 4.616 4.556 0.208 0.000 0.300 323 H C 2.054 177.337 175.328 -0.075 0.000 1.090 323 H CA 1.775 57.757 56.048 -0.110 0.000 1.327 323 H CB -0.071 29.583 29.762 -0.180 0.000 1.383 323 H HN 0.151 nan 8.280 nan 0.000 0.508 324 L N 0.255 121.517 121.223 0.066 0.000 2.017 324 L HA -0.235 4.233 4.340 0.214 0.000 0.208 324 L C 2.976 179.799 176.870 -0.078 0.000 1.073 324 L CA 1.574 56.370 54.840 -0.074 0.000 0.745 324 L CB -0.687 41.234 42.059 -0.230 0.000 0.894 324 L HN 0.179 nan 8.230 nan 0.000 0.432 325 Q N 0.251 120.065 119.800 0.022 0.000 2.096 325 Q HA -0.252 4.216 4.340 0.214 0.000 0.204 325 Q C 2.032 178.037 176.000 0.008 0.000 0.982 325 Q CA 2.045 57.878 55.803 0.050 0.000 0.850 325 Q CB -0.326 28.486 28.738 0.123 0.000 0.901 325 Q HN 0.641 nan 8.270 nan 0.000 0.422 326 E N -0.425 119.775 120.200 -0.001 0.000 2.153 326 E HA -0.107 4.372 4.350 0.214 0.000 0.194 326 E C 1.976 178.571 176.600 -0.009 0.000 0.988 326 E CA 1.493 57.887 56.400 -0.009 0.000 0.811 326 E CB -0.171 29.513 29.700 -0.025 0.000 0.746 326 E HN 0.498 nan 8.360 nan 0.000 0.466 327 M N -0.762 118.827 119.600 -0.018 0.000 2.659 327 M HA 0.044 4.653 4.480 0.214 0.000 0.243 327 M C 1.037 177.307 176.300 -0.050 0.000 1.111 327 M CA 0.636 55.912 55.300 -0.039 0.000 1.070 327 M CB 0.561 33.122 32.600 -0.064 0.000 1.525 327 M HN 0.306 nan 8.290 nan 0.000 0.517 328 G N 1.318 110.092 108.800 -0.044 0.000 2.148 328 G HA2 -0.249 3.839 3.960 0.214 0.000 0.254 328 G HA3 -0.249 3.839 3.960 0.214 0.000 0.254 328 G C -0.001 174.857 174.900 -0.070 0.000 0.981 328 G CA -0.189 44.887 45.100 -0.040 0.000 0.670 328 G HN 0.402 nan 8.290 nan 0.000 0.528 329 L N 0.191 121.338 121.223 -0.127 0.000 2.395 329 L HA 0.510 4.979 4.340 0.214 0.000 0.269 329 L C 0.518 177.225 176.870 -0.271 0.000 1.133 329 L CA -0.587 54.138 54.840 -0.192 0.000 0.812 329 L CB 0.814 42.729 42.059 -0.240 0.000 1.125 329 L HN -0.083 nan 8.230 nan 0.000 0.452 330 K N 2.178 122.432 120.400 -0.242 0.000 2.156 330 K HA 0.501 4.950 4.320 0.214 0.000 0.250 330 K C -0.851 175.558 176.600 -0.318 0.000 0.955 330 K CA -0.599 55.570 56.287 -0.196 0.000 0.855 330 K CB 1.510 33.982 32.500 -0.046 0.000 1.101 330 K HN 0.154 nan 8.250 nan 0.000 0.434 331 F N 1.119 121.035 119.950 -0.056 0.000 2.396 331 F HA 0.180 4.826 4.527 0.198 0.000 0.343 331 F C 1.694 177.497 175.800 0.006 0.000 1.104 331 F CA -0.644 57.325 58.000 -0.051 0.000 1.161 331 F CB 0.443 39.375 39.000 -0.114 0.000 1.146 331 F HN 0.556 nan 8.300 nan 0.000 0.522 332 F N 2.448 122.439 119.950 0.068 0.000 2.186 332 F HA -0.005 4.648 4.527 0.210 0.000 0.299 332 F C 0.752 176.578 175.800 0.043 0.000 1.090 332 F CA 0.899 58.914 58.000 0.026 0.000 1.307 332 F CB 0.081 39.074 39.000 -0.010 0.000 1.019 332 F HN 0.015 nan 8.300 nan 0.000 0.489 333 V N 3.512 123.488 119.914 0.103 0.000 2.389 333 V HA 0.072 4.321 4.120 0.214 0.000 0.264 333 V C 0.957 177.022 176.094 -0.048 0.000 1.049 333 V CA -0.592 61.696 62.300 -0.019 0.000 0.932 333 V CB 0.999 32.865 31.823 0.072 0.000 1.011 333 V HN 0.121 nan 8.190 nan 0.000 0.475 334 K N 1.835 122.168 120.400 -0.112 0.000 2.155 334 K HA -0.002 4.446 4.320 0.214 0.000 0.203 334 K C 0.713 177.262 176.600 -0.085 0.000 1.052 334 K CA 0.482 56.717 56.287 -0.087 0.000 0.948 334 K CB 0.023 32.461 32.500 -0.103 0.000 0.728 334 K HN 0.667 nan 8.250 nan 0.000 0.448 335 D N 1.563 121.915 120.400 -0.081 0.000 2.339 335 D HA 0.089 4.858 4.640 0.214 0.000 0.241 335 D C -1.916 174.319 176.300 -0.108 0.000 1.183 335 D CA -2.415 51.537 54.000 -0.079 0.000 0.859 335 D CB 1.554 42.323 40.800 -0.052 0.000 1.067 335 D HN -0.166 nan 8.370 nan 0.000 0.484 336 P HA -0.130 nan 4.420 nan 0.000 0.217 336 P C 0.868 178.099 177.300 -0.116 0.000 1.148 336 P CA 0.835 63.838 63.100 -0.161 0.000 0.828 336 P CB 0.381 31.987 31.700 -0.158 0.000 0.783 337 E N -0.430 119.706 120.200 -0.106 0.000 2.338 337 E HA -0.079 4.399 4.350 0.214 0.000 0.197 337 E C 1.659 178.175 176.600 -0.139 0.000 1.007 337 E CA 0.765 57.099 56.400 -0.109 0.000 0.849 337 E CB -0.399 29.237 29.700 -0.106 0.000 0.774 337 E HN 0.497 nan 8.360 nan 0.000 0.506 338 I N -2.536 117.948 120.570 -0.143 0.000 3.927 338 I HA 0.258 4.557 4.170 0.214 0.000 0.332 338 I C 0.184 176.254 176.117 -0.078 0.000 1.485 338 I CA -0.518 60.691 61.300 -0.152 0.000 1.131 338 I CB 0.320 38.192 38.000 -0.213 0.000 1.092 338 I HN -0.323 nan 8.210 nan 0.000 0.410 339 R N 2.037 122.505 120.500 -0.053 0.000 2.316 339 R HA 0.314 4.783 4.340 0.214 0.000 0.314 339 R C -0.463 175.844 176.300 0.011 0.000 1.069 339 R CA -0.755 55.354 56.100 0.015 0.000 0.959 339 R CB 1.124 31.454 30.300 0.050 0.000 0.987 339 R HN 0.258 nan 8.270 nan 0.000 0.446 340 L N 7.421 128.654 121.223 0.016 0.000 2.500 340 L HA 0.120 4.588 4.340 0.214 0.000 0.272 340 L C -1.693 175.180 176.870 0.005 0.000 1.149 340 L CA -1.431 53.390 54.840 -0.031 0.000 0.897 340 L CB 0.807 42.849 42.059 -0.029 0.000 1.178 340 L HN 0.517 nan 8.230 nan 0.000 0.473 341 P HA -0.152 nan 4.420 nan 0.000 0.216 341 P C 1.299 178.625 177.300 0.042 0.000 1.150 341 P CA 1.870 64.963 63.100 -0.013 0.000 0.837 341 P CB -0.187 31.503 31.700 -0.015 0.000 0.786 342 T N -3.213 111.360 114.554 0.032 0.000 2.896 342 T HA 0.047 4.526 4.350 0.214 0.000 0.263 342 T C 0.954 175.705 174.700 0.085 0.000 1.050 342 T CA 0.708 62.853 62.100 0.075 0.000 1.140 342 T CB -0.469 68.405 68.868 0.011 0.000 0.877 342 T HN 0.010 nan 8.240 nan 0.000 0.457 343 I N 1.584 122.199 120.570 0.075 0.000 2.468 343 I HA 0.305 4.604 4.170 0.214 0.000 0.285 343 I C -0.934 175.253 176.117 0.117 0.000 1.039 343 I CA -0.714 60.640 61.300 0.090 0.000 1.074 343 I CB 2.376 40.424 38.000 0.079 0.000 1.228 343 I HN -0.028 nan 8.210 nan 0.000 0.436 344 T N 3.494 118.137 114.554 0.148 0.000 2.767 344 T HA 0.344 4.822 4.350 0.214 0.000 0.284 344 T C 0.188 174.954 174.700 0.109 0.000 0.973 344 T CA -0.496 61.726 62.100 0.203 0.000 0.996 344 T CB 1.078 70.141 68.868 0.325 0.000 0.927 344 T HN 0.616 nan 8.240 nan 0.000 0.456 345 T N 0.849 115.472 114.554 0.115 0.000 2.733 345 T HA 0.563 5.041 4.350 0.214 0.000 0.294 345 T C -0.128 174.603 174.700 0.052 0.000 0.956 345 T CA -0.759 61.364 62.100 0.038 0.000 0.987 345 T CB 0.464 69.339 68.868 0.012 0.000 0.920 345 T HN 0.270 nan 8.240 nan 0.000 0.470 346 V N 3.990 123.870 119.914 -0.057 0.000 2.384 346 V HA 0.308 4.557 4.120 0.214 0.000 0.287 346 V C 0.773 176.818 176.094 -0.083 0.000 1.020 346 V CA -0.855 61.364 62.300 -0.134 0.000 0.850 346 V CB 1.395 33.106 31.823 -0.187 0.000 0.987 346 V HN 1.053 nan 8.190 nan 0.000 0.436 347 T N 4.506 119.043 114.554 -0.028 0.000 2.908 347 T HA 0.121 4.600 4.350 0.214 0.000 0.301 347 T C 0.369 175.053 174.700 -0.027 0.000 1.019 347 T CA -0.030 62.083 62.100 0.023 0.000 1.152 347 T CB 0.660 69.563 68.868 0.058 0.000 0.966 347 T HN 0.413 nan 8.240 nan 0.000 0.540 348 V N 8.020 127.925 119.914 -0.016 0.000 2.557 348 V HA 0.076 4.325 4.120 0.214 0.000 0.301 348 V C -1.328 174.798 176.094 0.053 0.000 1.026 348 V CA -1.211 61.102 62.300 0.021 0.000 1.137 348 V CB -0.170 31.698 31.823 0.074 0.000 0.917 348 V HN 0.776 nan 8.190 nan 0.000 0.484 349 P HA 0.167 nan 4.420 nan 0.000 0.267 349 P C -0.301 177.139 177.300 0.234 0.000 1.205 349 P CA -0.139 63.021 63.100 0.099 0.000 0.765 349 P CB 0.662 32.358 31.700 -0.006 0.000 0.828 350 A N 3.018 125.934 122.820 0.160 0.000 2.546 350 A HA 0.386 4.835 4.320 0.214 0.000 0.243 350 A C 1.570 179.217 177.584 0.105 0.000 1.063 350 A CA 0.848 52.954 52.037 0.116 0.000 0.757 350 A CB -1.249 17.789 19.000 0.062 0.000 0.991 350 A HN 0.922 nan 8.150 nan 0.000 0.503 351 G N 0.889 109.712 108.800 0.037 0.000 2.241 351 G HA2 -0.251 3.838 3.960 0.214 0.000 0.244 351 G HA3 -0.251 3.838 3.960 0.214 0.000 0.244 351 G C 0.079 174.877 174.900 -0.170 0.000 0.998 351 G CA 0.570 45.608 45.100 -0.102 0.000 0.621 351 G HN 0.836 nan 8.290 nan 0.000 0.519 352 Y N 0.654 120.967 120.300 0.020 0.000 2.403 352 Y HA 0.640 5.322 4.550 0.219 0.000 0.323 352 Y C 0.581 176.508 175.900 0.045 0.000 1.226 352 Y CA -0.916 57.198 58.100 0.023 0.000 1.235 352 Y CB 0.919 39.394 38.460 0.025 0.000 1.248 352 Y HN 0.096 nan 8.280 nan 0.000 0.489 353 N N 2.851 121.665 118.700 0.190 0.000 2.414 353 N HA -0.019 4.850 4.740 0.214 0.000 0.256 353 N C 0.711 176.268 175.510 0.078 0.000 1.029 353 N CA -0.637 52.457 53.050 0.073 0.000 0.948 353 N CB 0.397 38.868 38.487 -0.026 0.000 1.102 353 N HN 0.915 nan 8.380 nan 0.000 0.496 354 W N 5.096 126.439 121.300 0.071 0.000 2.350 354 W HA -0.149 4.640 4.660 0.216 0.000 0.289 354 W C 0.769 177.313 176.519 0.042 0.000 1.215 354 W CA 0.273 57.641 57.345 0.038 0.000 1.236 354 W CB -0.505 28.962 29.460 0.013 0.000 1.130 354 W HN 0.491 nan 8.180 nan 0.000 0.541 355 R N 0.805 120.823 120.500 -0.803 0.000 2.120 355 R HA -0.138 4.330 4.340 0.214 0.000 0.234 355 R C 1.796 177.968 176.300 -0.213 0.000 1.123 355 R CA 1.973 57.640 56.100 -0.721 0.000 0.975 355 R CB -0.412 29.387 30.300 -0.834 0.000 0.866 355 R HN 0.077 nan 8.270 nan 0.000 0.446 356 D N 0.566 120.903 120.400 -0.104 0.000 2.144 356 D HA -0.095 4.674 4.640 0.214 0.000 0.200 356 D C 1.894 178.269 176.300 0.125 0.000 0.978 356 D CA 0.999 55.023 54.000 0.040 0.000 0.833 356 D CB -0.089 40.757 40.800 0.076 0.000 0.961 356 D HN 0.213 nan 8.370 nan 0.000 0.470 357 I N 0.432 121.063 120.570 0.102 0.000 2.142 357 I HA -0.224 4.074 4.170 0.214 0.000 0.240 357 I C 2.421 178.637 176.117 0.165 0.000 1.078 357 I CA 0.653 62.013 61.300 0.100 0.000 1.343 357 I CB -0.251 37.765 38.000 0.027 0.000 1.046 357 I HN -0.117 nan 8.210 nan 0.000 0.405 358 V N 0.298 120.314 119.914 0.170 0.000 2.287 358 V HA -0.291 3.958 4.120 0.214 0.000 0.248 358 V C 2.544 178.733 176.094 0.159 0.000 1.053 358 V CA 2.273 64.682 62.300 0.182 0.000 1.027 358 V CB -0.626 31.348 31.823 0.252 0.000 0.646 358 V HN 0.377 nan 8.190 nan 0.000 0.447 359 S N -1.568 114.208 115.700 0.125 0.000 2.383 359 S HA -0.205 4.394 4.470 0.214 0.000 0.227 359 S C 1.834 176.540 174.600 0.176 0.000 1.026 359 S CA 1.626 59.892 58.200 0.110 0.000 0.981 359 S CB -0.439 62.798 63.200 0.061 0.000 0.818 359 S HN 0.662 nan 8.310 nan 0.000 0.472 360 Y N 2.197 122.588 120.300 0.151 0.000 2.145 360 Y HA -0.170 4.507 4.550 0.212 0.000 0.286 360 Y C 2.295 178.398 175.900 0.339 0.000 1.145 360 Y CA 1.185 59.447 58.100 0.270 0.000 1.148 360 Y CB -0.477 38.103 38.460 0.200 0.000 0.981 360 Y HN 0.014 nan 8.280 nan 0.000 0.507 361 V N -0.086 120.097 119.914 0.449 0.000 2.343 361 V HA -0.298 3.950 4.120 0.214 0.000 0.247 361 V C 2.293 178.567 176.094 0.300 0.000 1.051 361 V CA 1.825 64.361 62.300 0.393 0.000 1.036 361 V CB -0.870 31.082 31.823 0.214 0.000 0.654 361 V HN 0.451 nan 8.190 nan 0.000 0.451 362 L N 0.292 121.624 121.223 0.182 0.000 2.005 362 L HA -0.136 4.332 4.340 0.214 0.000 0.207 362 L C 2.125 179.008 176.870 0.021 0.000 1.072 362 L CA 2.131 57.032 54.840 0.100 0.000 0.744 362 L CB -0.786 41.315 42.059 0.071 0.000 0.895 362 L HN 0.298 nan 8.230 nan 0.000 0.433 363 D N -1.498 118.872 120.400 -0.051 0.000 2.123 363 D HA -0.145 4.623 4.640 0.214 0.000 0.200 363 D C 2.040 178.081 176.300 -0.433 0.000 0.976 363 D CA 1.459 55.306 54.000 -0.255 0.000 0.831 363 D CB -0.249 40.334 40.800 -0.363 0.000 0.974 363 D HN 0.532 nan 8.370 nan 0.000 0.469 364 H N -1.733 117.152 119.070 -0.308 0.000 2.547 364 H HA 0.130 4.814 4.556 0.213 0.000 0.272 364 H C 0.862 175.741 175.328 -0.748 0.000 0.971 364 H CA 0.515 56.222 56.048 -0.569 0.000 1.245 364 H CB 0.411 29.683 29.762 -0.818 0.000 1.440 364 H HN 0.179 nan 8.280 nan 0.000 0.540 365 F N -0.307 119.666 119.950 0.038 0.000 2.798 365 F HA 0.175 4.834 4.527 0.219 0.000 0.328 365 F C 0.906 176.718 175.800 0.021 0.000 1.098 365 F CA -0.113 57.912 58.000 0.042 0.000 1.172 365 F CB 0.704 39.746 39.000 0.070 0.000 1.072 365 F HN -0.249 nan 8.300 nan 0.000 0.555 366 S N 1.381 117.154 115.700 0.121 0.000 3.641 366 S HA -0.210 4.389 4.470 0.214 0.000 0.346 366 S C -0.078 174.586 174.600 0.106 0.000 1.074 366 S CA 0.365 58.612 58.200 0.078 0.000 1.026 366 S CB -2.102 61.123 63.200 0.043 0.000 0.908 366 S HN 0.330 nan 8.310 nan 0.000 0.479 367 I N 1.157 121.810 120.570 0.139 0.000 2.433 367 I HA 0.321 4.620 4.170 0.214 0.000 0.292 367 I C 0.320 176.498 176.117 0.102 0.000 1.001 367 I CA -0.459 60.908 61.300 0.113 0.000 1.119 367 I CB 1.592 39.657 38.000 0.108 0.000 1.289 367 I HN 0.091 nan 8.210 nan 0.000 0.438 368 E N 7.227 127.478 120.200 0.085 0.000 2.146 368 E HA 0.513 4.992 4.350 0.214 0.000 0.282 368 E C -0.775 175.873 176.600 0.081 0.000 0.989 368 E CA -0.435 56.016 56.400 0.085 0.000 0.799 368 E CB 1.838 31.586 29.700 0.079 0.000 1.088 368 E HN 0.482 nan 8.360 nan 0.000 0.397 369 I N -0.818 119.806 120.570 0.090 0.000 3.067 369 I HA 0.669 4.968 4.170 0.214 0.000 0.312 369 I C -0.125 176.053 176.117 0.101 0.000 1.073 369 I CA -0.859 60.489 61.300 0.080 0.000 1.016 369 I CB 2.155 40.193 38.000 0.064 0.000 1.227 369 I HN 0.412 nan 8.210 nan 0.000 0.456 370 S N 1.262 117.010 115.700 0.079 0.000 2.704 370 S HA 0.865 5.463 4.470 0.214 0.000 0.296 370 S C -0.029 174.572 174.600 0.002 0.000 1.138 370 S CA -0.225 58.026 58.200 0.085 0.000 0.875 370 S CB 1.205 64.439 63.200 0.057 0.000 1.151 370 S HN 1.100 nan 8.310 nan 0.000 0.500 371 G N -0.178 108.554 108.800 -0.112 0.000 2.666 371 G HA2 0.610 4.699 3.960 0.214 0.000 0.207 371 G HA3 0.610 4.699 3.960 0.214 0.000 0.207 371 G C 0.435 175.059 174.900 -0.460 0.000 1.481 371 G CA -0.442 44.274 45.100 -0.640 0.000 1.071 371 G HN 1.065 nan 8.290 nan 0.000 0.572 372 G N -1.813 106.640 108.800 -0.579 0.000 2.532 372 G HA2 0.534 4.622 3.960 0.214 0.000 0.291 372 G HA3 0.534 4.622 3.960 0.214 0.000 0.291 372 G C -1.453 173.289 174.900 -0.264 0.000 1.349 372 G CA -0.310 44.554 45.100 -0.393 0.000 1.038 372 G HN 0.881 nan 8.290 nan 0.000 0.518 373 L N -1.428 119.648 121.223 -0.245 0.000 2.505 373 L HA 0.622 5.090 4.340 0.214 0.000 0.259 373 L C 0.834 177.555 176.870 -0.248 0.000 0.952 373 L CA 1.079 55.794 54.840 -0.208 0.000 0.840 373 L CB 1.356 43.311 42.059 -0.173 0.000 1.358 373 L HN 1.656 nan 8.230 nan 0.000 0.409 374 G N 4.603 113.263 108.800 -0.234 0.000 2.660 374 G HA2 -0.300 3.789 3.960 0.214 0.000 0.321 374 G HA3 -0.300 3.789 3.960 0.214 0.000 0.321 374 G C -1.458 173.332 174.900 -0.182 0.000 1.246 374 G CA 0.417 45.379 45.100 -0.229 0.000 1.000 374 G HN 0.688 nan 8.290 nan 0.000 0.550 375 P HA -0.016 nan 4.420 nan 0.000 0.226 375 P C 1.558 178.759 177.300 -0.165 0.000 1.153 375 P CA 2.758 65.785 63.100 -0.121 0.000 0.777 375 P CB -0.372 31.285 31.700 -0.072 0.000 0.794 376 T N -4.206 110.185 114.554 -0.273 0.000 3.122 376 T HA 0.140 4.619 4.350 0.214 0.000 0.250 376 T C 0.551 175.042 174.700 -0.347 0.000 1.067 376 T CA -0.346 61.509 62.100 -0.407 0.000 0.966 376 T CB -0.632 67.852 68.868 -0.640 0.000 1.002 376 T HN 0.095 nan 8.240 nan 0.000 0.542 377 E N 2.170 122.217 120.200 -0.256 0.000 2.465 377 E HA 0.022 4.501 4.350 0.214 0.000 0.260 377 E C 0.233 176.703 176.600 -0.217 0.000 0.980 377 E CA 0.072 56.331 56.400 -0.235 0.000 0.927 377 E CB 0.247 29.869 29.700 -0.130 0.000 0.934 377 E HN 0.302 nan 8.360 nan 0.000 0.459 378 E N 1.522 121.530 120.200 -0.319 0.000 3.916 378 E HA -0.301 4.177 4.350 0.214 0.000 0.331 378 E C 0.802 177.249 176.600 -0.254 0.000 0.729 378 E CA 1.415 57.689 56.400 -0.209 0.000 1.222 378 E CB -0.842 28.901 29.700 0.072 0.000 1.633 378 E HN 0.599 nan 8.360 nan 0.000 0.437 379 R N 0.113 120.425 120.500 -0.314 0.000 2.250 379 R HA 0.210 4.679 4.340 0.214 0.000 0.194 379 R C 1.158 177.311 176.300 -0.244 0.000 0.927 379 R CA 1.030 57.008 56.100 -0.203 0.000 1.052 379 R CB 1.021 31.228 30.300 -0.155 0.000 1.055 379 R HN 0.144 nan 8.270 nan 0.000 0.537 380 V N -2.136 117.539 119.914 -0.398 0.000 3.160 380 V HA 0.555 4.804 4.120 0.214 0.000 0.310 380 V C -0.863 175.010 176.094 -0.367 0.000 1.181 380 V CA -1.273 60.828 62.300 -0.333 0.000 1.047 380 V CB 2.094 33.684 31.823 -0.388 0.000 1.068 380 V HN -0.100 nan 8.190 nan 0.000 0.441 381 L N 1.424 122.515 121.223 -0.220 0.000 2.331 381 L HA 0.705 5.174 4.340 0.214 0.000 0.275 381 L C 0.038 176.832 176.870 -0.126 0.000 1.022 381 L CA -0.696 54.051 54.840 -0.154 0.000 0.812 381 L CB 1.867 43.885 42.059 -0.068 0.000 1.257 381 L HN 0.656 nan 8.230 nan 0.000 0.435 382 R N 3.273 123.720 120.500 -0.089 0.000 2.437 382 R HA 0.670 5.138 4.340 0.214 0.000 0.310 382 R C -1.161 175.143 176.300 0.007 0.000 0.955 382 R CA -0.588 55.489 56.100 -0.039 0.000 0.851 382 R CB 2.100 32.375 30.300 -0.042 0.000 1.161 382 R HN 0.503 nan 8.270 nan 0.000 0.446 383 I N 1.556 122.144 120.570 0.031 0.000 2.418 383 I HA 0.373 4.672 4.170 0.214 0.000 0.287 383 I C 0.358 176.518 176.117 0.071 0.000 1.008 383 I CA -0.688 60.640 61.300 0.048 0.000 1.104 383 I CB 2.245 40.271 38.000 0.043 0.000 1.264 383 I HN 0.647 nan 8.210 nan 0.000 0.438 384 G N 6.765 115.607 108.800 0.071 0.000 2.379 384 G HA2 0.727 4.815 3.960 0.214 0.000 0.327 384 G HA3 0.727 4.815 3.960 0.214 0.000 0.327 384 G C -0.843 174.107 174.900 0.083 0.000 1.145 384 G CA -0.458 44.692 45.100 0.083 0.000 0.905 384 G HN 0.488 nan 8.290 nan 0.000 0.466 385 L N 3.044 124.326 121.223 0.099 0.000 2.384 385 L HA 0.385 4.854 4.340 0.214 0.000 0.261 385 L C -0.644 176.318 176.870 0.153 0.000 1.024 385 L CA -0.321 54.571 54.840 0.087 0.000 0.899 385 L CB 0.986 43.083 42.059 0.064 0.000 1.243 385 L HN 0.215 nan 8.230 nan 0.000 0.449 386 L N 2.452 123.763 121.223 0.147 0.000 2.319 386 L HA 0.617 5.085 4.340 0.214 0.000 0.281 386 L C 1.236 178.251 176.870 0.242 0.000 1.005 386 L CA -0.385 54.594 54.840 0.232 0.000 0.828 386 L CB 1.489 43.642 42.059 0.157 0.000 1.227 386 L HN 0.722 nan 8.230 nan 0.000 0.415 387 G N 2.296 111.354 108.800 0.430 0.000 2.692 387 G HA2 -0.486 3.603 3.960 0.214 0.000 0.339 387 G HA3 -0.486 3.603 3.960 0.214 0.000 0.339 387 G C 0.732 175.708 174.900 0.127 0.000 1.226 387 G CA 1.385 46.657 45.100 0.287 0.000 0.979 387 G HN 0.716 nan 8.290 nan 0.000 0.549 388 Y N 2.750 123.078 120.300 0.047 0.000 2.241 388 Y HA -0.131 4.548 4.550 0.215 0.000 0.286 388 Y C 2.689 178.591 175.900 0.004 0.000 1.166 388 Y CA 2.698 60.810 58.100 0.020 0.000 1.203 388 Y CB -0.299 38.181 38.460 0.033 0.000 0.977 388 Y HN 0.377 nan 8.280 nan 0.000 0.529 389 N N 0.218 118.919 118.700 0.003 0.000 2.461 389 N HA 0.105 4.973 4.740 0.214 0.000 0.188 389 N C 0.084 175.540 175.510 -0.090 0.000 1.134 389 N CA 0.835 53.842 53.050 -0.071 0.000 0.878 389 N CB -0.164 38.346 38.487 0.039 0.000 0.972 389 N HN 0.298 nan 8.380 nan 0.000 0.456 390 A N 0.956 123.698 122.820 -0.130 0.000 3.056 390 A HA 0.342 4.791 4.320 0.214 0.000 0.274 390 A C 0.360 177.842 177.584 -0.170 0.000 1.661 390 A CA -0.390 51.539 52.037 -0.180 0.000 1.363 390 A CB -0.829 17.905 19.000 -0.443 0.000 1.139 390 A HN 0.163 nan 8.150 nan 0.000 0.598 391 T N -2.686 111.799 114.554 -0.114 0.000 2.893 391 T HA 0.459 4.938 4.350 0.214 0.000 0.291 391 T C 1.107 175.787 174.700 -0.033 0.000 1.028 391 T CA 0.162 62.204 62.100 -0.096 0.000 0.995 391 T CB 1.256 70.046 68.868 -0.129 0.000 1.051 391 T HN 0.573 nan 8.240 nan 0.000 0.470 392 T N -0.387 114.150 114.554 -0.029 0.000 2.881 392 T HA -0.097 4.381 4.350 0.214 0.000 0.270 392 T C 1.354 176.092 174.700 0.063 0.000 1.068 392 T CA 1.279 63.393 62.100 0.024 0.000 1.131 392 T CB -0.532 68.231 68.868 -0.175 0.000 0.871 392 T HN 0.666 nan 8.240 nan 0.000 0.479 393 E N 1.749 121.948 120.200 -0.002 0.000 2.077 393 E HA -0.043 4.436 4.350 0.214 0.000 0.193 393 E C 2.340 178.939 176.600 -0.001 0.000 0.989 393 E CA 1.031 57.431 56.400 -0.000 0.000 0.800 393 E CB -0.368 29.316 29.700 -0.028 0.000 0.746 393 E HN 0.459 nan 8.360 nan 0.000 0.452 394 N N -0.130 118.559 118.700 -0.018 0.000 2.188 394 N HA -0.091 4.778 4.740 0.214 0.000 0.184 394 N C 1.765 177.267 175.510 -0.012 0.000 1.018 394 N CA 0.697 53.735 53.050 -0.019 0.000 0.858 394 N CB -0.248 38.218 38.487 -0.035 0.000 0.989 394 N HN 0.020 nan 8.380 nan 0.000 0.426 395 V N 1.892 121.819 119.914 0.023 0.000 2.295 395 V HA -0.209 4.040 4.120 0.214 0.000 0.246 395 V C 1.659 177.698 176.094 -0.092 0.000 1.049 395 V CA 1.667 63.979 62.300 0.020 0.000 1.024 395 V CB -0.449 31.468 31.823 0.156 0.000 0.648 395 V HN 0.214 nan 8.190 nan 0.000 0.447 396 D N -0.246 120.135 120.400 -0.032 0.000 2.123 396 D HA -0.155 4.614 4.640 0.214 0.000 0.196 396 D C 2.393 178.594 176.300 -0.164 0.000 0.992 396 D CA 1.206 55.122 54.000 -0.140 0.000 0.833 396 D CB -0.258 40.554 40.800 0.021 0.000 0.954 396 D HN 0.404 nan 8.370 nan 0.000 0.455 397 R N 0.309 120.755 120.500 -0.089 0.000 2.073 397 R HA -0.070 4.398 4.340 0.214 0.000 0.234 397 R C 2.381 178.579 176.300 -0.169 0.000 1.134 397 R CA 0.673 56.722 56.100 -0.084 0.000 0.952 397 R CB -0.599 29.692 30.300 -0.014 0.000 0.850 397 R HN 0.063 nan 8.270 nan 0.000 0.433 398 V N 0.801 120.628 119.914 -0.146 0.000 2.548 398 V HA -0.136 4.112 4.120 0.214 0.000 0.249 398 V C 2.160 178.112 176.094 -0.236 0.000 1.055 398 V CA 1.782 63.983 62.300 -0.165 0.000 1.065 398 V CB -0.191 31.581 31.823 -0.085 0.000 0.681 398 V HN 0.409 nan 8.190 nan 0.000 0.462 399 A N -0.638 122.010 122.820 -0.287 0.000 1.902 399 A HA -0.273 4.176 4.320 0.214 0.000 0.217 399 A C 2.236 179.634 177.584 -0.310 0.000 1.181 399 A CA 2.037 53.864 52.037 -0.350 0.000 0.623 399 A CB -0.621 17.937 19.000 -0.736 0.000 0.818 399 A HN 0.689 nan 8.150 nan 0.000 0.443 400 E N -0.125 119.882 120.200 -0.323 0.000 2.051 400 E HA -0.142 4.337 4.350 0.214 0.000 0.192 400 E C 2.171 178.468 176.600 -0.505 0.000 0.991 400 E CA 1.053 57.275 56.400 -0.297 0.000 0.799 400 E CB -0.255 29.317 29.700 -0.213 0.000 0.748 400 E HN 0.528 nan 8.360 nan 0.000 0.449 401 A N 1.068 123.405 122.820 -0.806 0.000 1.902 401 A HA -0.155 4.293 4.320 0.214 0.000 0.217 401 A C 2.219 179.562 177.584 -0.403 0.000 1.181 401 A CA 1.161 52.505 52.037 -1.155 0.000 0.623 401 A CB -0.642 17.838 19.000 -0.866 0.000 0.818 401 A HN 0.305 nan 8.150 nan 0.000 0.443 402 L N -1.362 119.695 121.223 -0.277 0.000 2.056 402 L HA -0.157 4.312 4.340 0.214 0.000 0.207 402 L C 2.879 179.638 176.870 -0.186 0.000 1.078 402 L CA 1.309 56.039 54.840 -0.185 0.000 0.749 402 L CB -0.446 41.514 42.059 -0.166 0.000 0.901 402 L HN 0.353 nan 8.230 nan 0.000 0.433 403 R N -0.132 120.262 120.500 -0.177 0.000 2.083 403 R HA -0.234 4.235 4.340 0.214 0.000 0.237 403 R C 2.261 178.488 176.300 -0.122 0.000 1.137 403 R CA 1.873 57.893 56.100 -0.133 0.000 0.951 403 R CB -0.245 29.997 30.300 -0.095 0.000 0.851 403 R HN 0.390 nan 8.270 nan 0.000 0.434 404 E N 0.084 120.241 120.200 -0.071 0.000 2.072 404 E HA -0.174 4.305 4.350 0.214 0.000 0.191 404 E C 1.889 178.373 176.600 -0.194 0.000 0.985 404 E CA 1.052 57.477 56.400 0.043 0.000 0.801 404 E CB -0.017 29.929 29.700 0.409 0.000 0.750 404 E HN 0.370 nan 8.360 nan 0.000 0.452 405 A N 1.045 123.692 122.820 -0.288 0.000 1.908 405 A HA -0.185 4.264 4.320 0.214 0.000 0.218 405 A C 2.185 179.529 177.584 -0.400 0.000 1.181 405 A CA 1.308 53.007 52.037 -0.564 0.000 0.627 405 A CB -0.725 18.155 19.000 -0.200 0.000 0.818 405 A HN 0.308 nan 8.150 nan 0.000 0.445 406 L N -0.222 120.813 121.223 -0.312 0.000 2.083 406 L HA -0.263 4.205 4.340 0.214 0.000 0.209 406 L C 2.957 179.789 176.870 -0.063 0.000 1.083 406 L CA 1.731 56.407 54.840 -0.273 0.000 0.752 406 L CB -0.582 41.319 42.059 -0.263 0.000 0.899 406 L HN 0.729 nan 8.230 nan 0.000 0.433 407 Q N -1.218 118.468 119.800 -0.189 0.000 2.245 407 Q HA -0.159 4.310 4.340 0.214 0.000 0.201 407 Q C 1.491 177.271 176.000 -0.367 0.000 0.955 407 Q CA 1.444 57.088 55.803 -0.265 0.000 0.870 407 Q CB -0.197 28.325 28.738 -0.360 0.000 0.945 407 Q HN 0.563 nan 8.270 nan 0.000 0.461 408 H N -0.816 118.152 119.070 -0.170 0.000 2.681 408 H HA 0.263 4.947 4.556 0.214 0.000 0.268 408 H C 0.297 175.559 175.328 -0.110 0.000 0.967 408 H CA -0.367 55.582 56.048 -0.165 0.000 1.233 408 H CB 0.670 30.293 29.762 -0.231 0.000 1.445 408 H HN 0.158 nan 8.280 nan 0.000 0.494 409 C N 3.299 122.587 119.300 -0.020 0.000 2.652 409 C HA 0.143 4.731 4.460 0.214 0.000 0.412 409 C C -1.829 173.234 174.990 0.122 0.000 1.294 409 C CA -1.347 57.730 59.018 0.097 0.000 2.127 409 C CB 0.499 28.328 27.740 0.147 0.000 2.691 409 C HN 0.295 nan 8.230 nan 0.000 0.615 410 P HA 0.242 nan 4.420 nan 0.000 0.271 410 P C -0.591 176.625 177.300 -0.140 0.000 1.226 410 P CA 0.079 63.169 63.100 -0.016 0.000 0.765 410 P CB 0.398 32.098 31.700 0.000 0.000 0.835 411 K N 2.765 123.008 120.400 -0.262 0.000 2.238 411 K HA 0.396 4.844 4.320 0.214 0.000 0.239 411 K C -0.077 176.374 176.600 -0.249 0.000 0.987 411 K CA -0.783 55.222 56.287 -0.469 0.000 0.857 411 K CB 1.014 33.124 32.500 -0.651 0.000 1.154 411 K HN 0.310 nan 8.250 nan 0.000 0.439 412 N N 0.000 118.564 118.700 -0.226 0.000 1.763 412 N HA 0.000 4.869 4.740 0.214 0.000 0.220 412 N CA 0.000 52.974 53.050 -0.127 0.000 0.885 412 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 412 N HN 0.000 nan 8.380 nan 0.000 0.667