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 3kgw_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 GETRVIHHTT 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 0.000 175.999 176.000 -0.002 0.000 1.003 27 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 27 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 28 L N 2.455 123.677 121.223 -0.002 0.000 2.439 28 L HA 0.327 4.773 4.340 0.177 0.000 0.269 28 L C 1.892 178.761 176.870 -0.003 0.000 1.179 28 L CA -0.363 54.475 54.840 -0.003 0.000 0.828 28 L CB 0.740 42.797 42.059 -0.003 0.000 1.106 28 L HN 0.951 nan 8.230 nan 0.000 0.467 29 L N 3.929 125.150 121.223 -0.003 0.000 2.013 29 L HA -0.089 4.357 4.340 0.177 0.000 0.212 29 L C 0.570 177.438 176.870 -0.003 0.000 1.073 29 L CA 1.767 56.605 54.840 -0.003 0.000 0.753 29 L CB 0.136 42.192 42.059 -0.004 0.000 0.890 29 L HN 0.338 nan 8.230 nan 0.000 0.432 30 V N 1.778 121.690 119.914 -0.003 0.000 2.384 30 V HA 0.422 4.648 4.120 0.177 0.000 0.287 30 V C -1.993 174.099 176.094 -0.003 0.000 1.020 30 V CA -1.420 60.878 62.300 -0.003 0.000 0.850 30 V CB 0.725 32.546 31.823 -0.003 0.000 0.987 30 V HN 0.265 nan 8.190 nan 0.000 0.436 31 P HA 0.465 nan 4.420 nan 0.000 0.278 31 P C -2.831 174.468 177.300 -0.002 0.000 1.258 31 P CA -1.933 61.166 63.100 -0.002 0.000 0.811 31 P CB 0.053 31.752 31.700 -0.002 0.000 1.063 32 P HA 0.206 nan 4.420 nan 0.000 0.263 32 P C -2.264 175.036 177.300 -0.001 0.000 1.195 32 P CA -0.577 62.522 63.100 -0.001 0.000 0.762 32 P CB -1.265 30.435 31.700 -0.001 0.000 0.799 33 P HA 0.119 nan 4.420 nan 0.000 0.266 33 P C 1.184 178.483 177.300 -0.000 0.000 1.215 33 P CA 0.292 63.392 63.100 -0.001 0.000 0.763 33 P CB 0.366 32.066 31.700 -0.001 0.000 0.806 34 E N 3.191 123.391 120.200 -0.001 0.000 2.118 34 E HA -0.222 4.234 4.350 0.177 0.000 0.195 34 E C 2.035 178.635 176.600 -0.000 0.000 0.992 34 E CA 1.754 58.154 56.400 -0.001 0.000 0.804 34 E CB -1.211 28.488 29.700 -0.001 0.000 0.741 34 E HN 0.543 nan 8.360 nan 0.000 0.458 35 A N 0.246 123.066 122.820 -0.000 0.000 1.986 35 A HA -0.005 4.422 4.320 0.177 0.000 0.220 35 A C 2.387 179.971 177.584 0.001 0.000 1.171 35 A CA 1.530 53.567 52.037 -0.000 0.000 0.640 35 A CB -0.363 18.637 19.000 0.000 0.000 0.811 35 A HN 0.501 nan 8.150 nan 0.000 0.451 36 L N 0.404 121.628 121.223 0.001 0.000 2.554 36 L HA -0.048 4.398 4.340 0.177 0.000 0.226 36 L C 2.457 179.329 176.870 0.002 0.000 1.137 36 L CA 0.860 55.701 54.840 0.002 0.000 0.863 36 L CB -0.142 41.918 42.059 0.002 0.000 0.985 36 L HN 0.555 nan 8.230 nan 0.000 0.451 37 S N -1.707 113.994 115.700 0.001 0.000 2.561 37 S HA 0.036 4.612 4.470 0.177 0.000 0.225 37 S C 0.865 175.465 174.600 0.001 0.000 0.977 37 S CA 0.164 58.365 58.200 0.001 0.000 0.926 37 S CB -0.054 63.146 63.200 0.000 0.000 0.769 37 S HN 0.098 nan 8.310 nan 0.000 0.533 38 K N 2.403 122.803 120.400 0.001 0.000 2.118 38 K HA 0.587 5.013 4.320 0.177 0.000 0.254 38 K C -2.777 173.825 176.600 0.002 0.000 0.961 38 K CA -2.440 53.848 56.287 0.001 0.000 0.876 38 K CB 0.129 32.629 32.500 0.000 0.000 1.077 38 K HN 0.088 nan 8.250 nan 0.000 0.440 39 P HA 0.102 nan 4.420 nan 0.000 0.270 39 P C -0.567 176.736 177.300 0.005 0.000 1.223 39 P CA -0.689 62.413 63.100 0.004 0.000 0.785 39 P CB 0.352 32.054 31.700 0.004 0.000 0.923 40 L N 2.000 123.227 121.223 0.007 0.000 2.290 40 L HA 0.467 4.913 4.340 0.177 0.000 0.284 40 L C -0.134 176.741 176.870 0.008 0.000 1.078 40 L CA 0.457 55.302 54.840 0.008 0.000 0.815 40 L CB -0.050 42.015 42.059 0.010 0.000 1.162 40 L HN 0.564 nan 8.230 nan 0.000 0.435 41 S N 3.922 119.626 115.700 0.008 0.000 2.546 41 S HA 0.869 5.446 4.470 0.177 0.000 0.274 41 S C -1.079 173.527 174.600 0.010 0.000 1.121 41 S CA -0.805 57.400 58.200 0.008 0.000 0.887 41 S CB 1.731 64.934 63.200 0.006 0.000 1.094 41 S HN 0.423 nan 8.310 nan 0.000 0.474 42 V N 3.018 122.939 119.914 0.012 0.000 2.656 42 V HA 0.639 4.865 4.120 0.177 0.000 0.307 42 V C -2.017 174.086 176.094 0.015 0.000 1.051 42 V CA -1.499 60.810 62.300 0.015 0.000 0.893 42 V CB 1.590 33.425 31.823 0.020 0.000 0.999 42 V HN 1.012 nan 8.190 nan 0.000 0.426 43 P HA 0.293 nan 4.420 nan 0.000 0.274 43 P C -0.482 176.830 177.300 0.021 0.000 1.237 43 P CA -0.243 62.865 63.100 0.013 0.000 0.793 43 P CB 0.466 32.171 31.700 0.008 0.000 0.977 44 T N 3.154 117.721 114.554 0.021 0.000 2.728 44 T HA 0.375 4.831 4.350 0.177 0.000 0.296 44 T C 0.291 175.013 174.700 0.037 0.000 0.940 44 T CA -0.349 61.770 62.100 0.031 0.000 1.013 44 T CB 0.267 69.153 68.868 0.030 0.000 0.912 44 T HN 0.297 nan 8.240 nan 0.000 0.484 45 R N 1.772 122.301 120.500 0.048 0.000 2.808 45 R HA 0.514 4.960 4.340 0.177 0.000 0.272 45 R C -1.453 174.888 176.300 0.069 0.000 0.995 45 R CA -1.180 54.954 56.100 0.056 0.000 0.917 45 R CB 1.883 32.215 30.300 0.053 0.000 1.217 45 R HN 0.318 nan 8.270 nan 0.000 0.471 46 L N 2.867 124.133 121.223 0.073 0.000 2.257 46 L HA 0.359 4.805 4.340 0.177 0.000 0.290 46 L C -0.999 175.915 176.870 0.074 0.000 1.044 46 L CA 0.005 54.890 54.840 0.075 0.000 0.810 46 L CB 0.750 42.850 42.059 0.068 0.000 1.193 46 L HN 0.443 nan 8.230 nan 0.000 0.425 47 L N 7.389 128.660 121.223 0.080 0.000 2.288 47 L HA 0.295 4.741 4.340 0.177 0.000 0.283 47 L C 0.135 177.051 176.870 0.076 0.000 1.072 47 L CA -0.089 54.798 54.840 0.079 0.000 0.862 47 L CB 0.391 42.500 42.059 0.083 0.000 1.245 47 L HN 0.647 nan 8.230 nan 0.000 0.432 48 L N 2.947 124.211 121.223 0.069 0.000 3.062 48 L HA 0.342 4.788 4.340 0.177 0.000 0.255 48 L C 1.079 177.987 176.870 0.064 0.000 1.274 48 L CA -0.259 54.619 54.840 0.062 0.000 1.047 48 L CB 0.440 42.527 42.059 0.048 0.000 1.402 48 L HN 0.606 nan 8.230 nan 0.000 0.550 49 G N 0.422 109.264 108.800 0.070 0.000 2.583 49 G HA2 0.297 4.363 3.960 0.177 0.000 0.280 49 G HA3 0.297 4.363 3.960 0.177 0.000 0.280 49 G C -1.769 173.174 174.900 0.072 0.000 1.376 49 G CA -0.646 44.495 45.100 0.069 0.000 1.043 49 G HN -0.024 nan 8.290 nan 0.000 0.538 50 P HA 0.178 nan 4.420 nan 0.000 0.242 50 P C 0.550 177.902 177.300 0.087 0.000 1.197 50 P CA 1.151 64.299 63.100 0.080 0.000 0.765 50 P CB 0.334 32.087 31.700 0.088 0.000 0.936 51 G N 0.663 109.515 108.800 0.087 0.000 2.316 51 G HA2 0.158 4.224 3.960 0.177 0.000 0.468 51 G HA3 0.158 4.224 3.960 0.177 0.000 0.468 51 G C -3.382 171.572 174.900 0.089 0.000 1.523 51 G CA -0.924 44.229 45.100 0.087 0.000 0.972 51 G HN -0.136 nan 8.290 nan 0.000 0.667 52 P HA 0.491 nan 4.420 nan 0.000 0.274 52 P C 0.427 177.778 177.300 0.084 0.000 1.237 52 P CA -0.154 62.994 63.100 0.080 0.000 0.793 52 P CB 1.321 33.065 31.700 0.073 0.000 0.977 53 S N 0.909 116.662 115.700 0.089 0.000 2.693 53 S HA 0.319 4.896 4.470 0.177 0.000 0.276 53 S C 0.162 174.824 174.600 0.105 0.000 1.192 53 S CA -0.802 57.460 58.200 0.104 0.000 0.994 53 S CB 0.020 63.292 63.200 0.120 0.000 1.012 53 S HN 0.388 nan 8.310 nan 0.000 0.550 54 N N 0.170 118.948 118.700 0.131 0.000 2.479 54 N HA 0.270 5.116 4.740 0.177 0.000 0.257 54 N C -0.666 174.907 175.510 0.105 0.000 1.232 54 N CA -0.121 53.010 53.050 0.135 0.000 0.920 54 N CB 0.065 38.673 38.487 0.201 0.000 1.105 54 N HN 0.483 nan 8.380 nan 0.000 0.444 55 L N 1.609 122.851 121.223 0.032 0.000 2.349 55 L HA 0.381 4.828 4.340 0.177 0.000 0.275 55 L C 0.765 177.486 176.870 -0.248 0.000 1.115 55 L CA -0.837 53.972 54.840 -0.051 0.000 0.820 55 L CB 0.556 42.597 42.059 -0.029 0.000 1.135 55 L HN 0.556 nan 8.230 nan 0.000 0.445 56 A N 4.819 127.441 122.820 -0.331 0.000 2.425 56 A HA 0.296 4.722 4.320 0.177 0.000 0.242 56 A C -1.569 175.766 177.584 -0.415 0.000 1.077 56 A CA -1.021 50.628 52.037 -0.645 0.000 0.781 56 A CB 0.019 18.818 19.000 -0.335 0.000 1.020 56 A HN 0.616 nan 8.150 nan 0.000 0.494 57 P HA -0.174 nan 4.420 nan 0.000 0.216 57 P C 1.663 178.901 177.300 -0.104 0.000 1.153 57 P CA 1.489 64.480 63.100 -0.182 0.000 0.858 57 P CB 0.066 31.701 31.700 -0.109 0.000 0.789 58 R N -0.360 120.085 120.500 -0.092 0.000 2.120 58 R HA -0.091 4.356 4.340 0.177 0.000 0.234 58 R C 1.849 178.128 176.300 -0.035 0.000 1.123 58 R CA 1.121 57.193 56.100 -0.047 0.000 0.975 58 R CB -0.629 29.652 30.300 -0.031 0.000 0.866 58 R HN 0.045 nan 8.270 nan 0.000 0.446 59 V N 1.038 120.923 119.914 -0.049 0.000 2.307 59 V HA -0.228 3.998 4.120 0.177 0.000 0.245 59 V C 2.291 178.378 176.094 -0.012 0.000 1.045 59 V CA 1.526 63.815 62.300 -0.019 0.000 1.024 59 V CB -0.362 31.447 31.823 -0.024 0.000 0.651 59 V HN 0.319 nan 8.190 nan 0.000 0.449 60 L N 0.332 121.531 121.223 -0.040 0.000 2.042 60 L HA -0.208 4.238 4.340 0.177 0.000 0.210 60 L C 2.708 179.574 176.870 -0.006 0.000 1.076 60 L CA 1.730 56.558 54.840 -0.021 0.000 0.749 60 L CB -0.788 41.249 42.059 -0.037 0.000 0.893 60 L HN 0.371 nan 8.230 nan 0.000 0.432 61 A N -0.219 122.592 122.820 -0.015 0.000 1.972 61 A HA -0.114 4.312 4.320 0.177 0.000 0.219 61 A C 2.412 179.993 177.584 -0.004 0.000 1.169 61 A CA 1.591 53.621 52.037 -0.011 0.000 0.635 61 A CB -0.587 18.401 19.000 -0.020 0.000 0.810 61 A HN 0.411 nan 8.150 nan 0.000 0.446 62 A N -0.655 122.170 122.820 0.008 0.000 2.167 62 A HA 0.298 4.724 4.320 0.177 0.000 0.214 62 A C 2.168 179.802 177.584 0.084 0.000 1.151 62 A CA 1.233 53.288 52.037 0.030 0.000 0.735 62 A CB -0.979 18.058 19.000 0.062 0.000 0.802 62 A HN 0.656 nan 8.150 nan 0.000 0.467 63 G N 0.251 109.089 108.800 0.065 0.000 2.448 63 G HA2 -0.116 3.950 3.960 0.177 0.000 0.219 63 G HA3 -0.116 3.950 3.960 0.177 0.000 0.219 63 G C 1.305 176.254 174.900 0.081 0.000 1.127 63 G CA 1.363 46.508 45.100 0.075 0.000 0.766 63 G HN 0.837 nan 8.290 nan 0.000 0.552 64 S N -0.289 115.448 115.700 0.062 0.000 2.588 64 S HA 0.501 5.077 4.470 0.177 0.000 0.245 64 S C 0.358 174.991 174.600 0.054 0.000 1.021 64 S CA -0.648 57.585 58.200 0.055 0.000 1.006 64 S CB 0.078 63.297 63.200 0.032 0.000 0.830 64 S HN 0.140 nan 8.310 nan 0.000 0.468 65 L N 2.132 123.400 121.223 0.076 0.000 2.439 65 L HA 0.357 4.803 4.340 0.177 0.000 0.269 65 L C 0.989 177.941 176.870 0.137 0.000 1.179 65 L CA -0.588 54.267 54.840 0.025 0.000 0.828 65 L CB 0.487 42.439 42.059 -0.178 0.000 1.106 65 L HN 0.182 nan 8.230 nan 0.000 0.467 66 R N 1.651 122.201 120.500 0.083 0.000 2.707 66 R HA 0.270 4.716 4.340 0.177 0.000 0.270 66 R C -0.132 176.301 176.300 0.222 0.000 1.083 66 R CA -0.690 55.481 56.100 0.118 0.000 1.182 66 R CB 0.416 30.753 30.300 0.062 0.000 1.084 66 R HN 0.431 nan 8.270 nan 0.000 0.528 67 M N 2.464 122.161 119.600 0.162 0.000 2.241 67 M HA 0.306 4.892 4.480 0.177 0.000 0.335 67 M C 0.155 176.538 176.300 0.138 0.000 1.122 67 M CA 0.102 55.495 55.300 0.155 0.000 1.164 67 M CB 0.619 33.267 32.600 0.079 0.000 1.459 67 M HN 0.565 nan 8.290 nan 0.000 0.461 68 I N -1.633 119.024 120.570 0.145 0.000 3.074 68 I HA 0.769 5.045 4.170 0.177 0.000 0.310 68 I C 0.282 176.448 176.117 0.083 0.000 1.153 68 I CA -1.284 60.076 61.300 0.101 0.000 0.993 68 I CB 1.762 39.824 38.000 0.103 0.000 1.237 68 I HN 0.620 nan 8.210 nan 0.000 0.443 69 G N 1.516 110.349 108.800 0.055 0.000 2.380 69 G HA2 0.116 4.183 3.960 0.177 0.000 0.242 69 G HA3 0.116 4.183 3.960 0.177 0.000 0.242 69 G C 0.824 175.740 174.900 0.027 0.000 1.298 69 G CA 0.023 45.153 45.100 0.051 0.000 0.878 69 G HN 1.015 nan 8.290 nan 0.000 0.542 70 H N 1.807 120.848 119.070 -0.048 0.000 2.521 70 H HA -0.007 4.655 4.556 0.177 0.000 0.286 70 H C 1.255 176.518 175.328 -0.108 0.000 1.034 70 H CA 0.874 56.870 56.048 -0.086 0.000 1.278 70 H CB 0.089 29.788 29.762 -0.104 0.000 1.386 70 H HN 0.403 nan 8.280 nan 0.000 0.567 71 M N 1.053 120.392 119.600 -0.435 0.000 2.333 71 M HA 0.176 4.762 4.480 0.177 0.000 0.257 71 M C 0.266 176.456 176.300 -0.182 0.000 1.078 71 M CA -0.103 55.002 55.300 -0.324 0.000 1.005 71 M CB 0.342 32.706 32.600 -0.393 0.000 1.444 71 M HN 0.103 nan 8.290 nan 0.000 0.496 72 Q N 1.490 121.212 119.800 -0.130 0.000 2.454 72 Q HA 0.029 4.476 4.340 0.177 0.000 0.247 72 Q C 1.274 177.237 176.000 -0.061 0.000 1.028 72 Q CA 0.207 55.965 55.803 -0.075 0.000 0.910 72 Q CB 0.730 29.444 28.738 -0.041 0.000 1.276 72 Q HN 0.446 nan 8.270 nan 0.000 0.489 73 K N 0.407 120.779 120.400 -0.046 0.000 2.103 73 K HA -0.213 4.214 4.320 0.177 0.000 0.207 73 K C 0.973 177.556 176.600 -0.030 0.000 1.048 73 K CA 1.887 58.151 56.287 -0.040 0.000 0.930 73 K CB 0.036 32.518 32.500 -0.031 0.000 0.716 73 K HN 0.360 nan 8.250 nan 0.000 0.444 74 E N 0.556 120.746 120.200 -0.017 0.000 2.106 74 E HA -0.126 4.330 4.350 0.177 0.000 0.192 74 E C 1.900 178.506 176.600 0.011 0.000 0.984 74 E CA 1.330 57.729 56.400 -0.002 0.000 0.806 74 E CB -0.158 29.546 29.700 0.007 0.000 0.750 74 E HN 0.264 nan 8.360 nan 0.000 0.458 75 M N 0.018 119.621 119.600 0.004 0.000 2.156 75 M HA -0.000 4.586 4.480 0.177 0.000 0.264 75 M C 1.635 177.896 176.300 -0.064 0.000 1.067 75 M CA 1.323 56.622 55.300 -0.001 0.000 1.131 75 M CB -0.032 32.558 32.600 -0.016 0.000 1.368 75 M HN 0.073 nan 8.290 nan 0.000 0.416 76 L N -0.866 120.305 121.223 -0.087 0.000 2.083 76 L HA -0.245 4.201 4.340 0.177 0.000 0.209 76 L C 2.534 179.367 176.870 -0.063 0.000 1.083 76 L CA 1.594 56.368 54.840 -0.111 0.000 0.752 76 L CB -0.993 41.008 42.059 -0.097 0.000 0.899 76 L HN 0.463 nan 8.230 nan 0.000 0.433 77 Q N 0.758 120.540 119.800 -0.030 0.000 2.084 77 Q HA -0.205 4.242 4.340 0.177 0.000 0.202 77 Q C 2.353 178.362 176.000 0.014 0.000 0.978 77 Q CA 1.583 57.382 55.803 -0.006 0.000 0.844 77 Q CB -0.026 28.710 28.738 -0.004 0.000 0.898 77 Q HN 0.508 nan 8.270 nan 0.000 0.426 78 I N 0.286 120.872 120.570 0.025 0.000 2.226 78 I HA -0.331 3.945 4.170 0.177 0.000 0.245 78 I C 2.438 178.602 176.117 0.078 0.000 1.100 78 I CA 1.182 62.521 61.300 0.065 0.000 1.374 78 I CB -0.184 37.886 38.000 0.115 0.000 1.057 78 I HN 0.335 nan 8.210 nan 0.000 0.413 79 M N -0.132 119.474 119.600 0.011 0.000 2.117 79 M HA -0.238 4.349 4.480 0.177 0.000 0.262 79 M C 2.278 178.677 176.300 0.164 0.000 1.065 79 M CA 1.714 57.025 55.300 0.019 0.000 1.114 79 M CB -0.380 31.982 32.600 -0.397 0.000 1.361 79 M HN 0.103 nan 8.290 nan 0.000 0.408 80 E N 0.891 121.136 120.200 0.076 0.000 2.077 80 E HA -0.178 4.278 4.350 0.177 0.000 0.193 80 E C 1.621 178.276 176.600 0.091 0.000 0.989 80 E CA 1.631 58.083 56.400 0.087 0.000 0.800 80 E CB -0.048 29.678 29.700 0.042 0.000 0.746 80 E HN 0.493 nan 8.360 nan 0.000 0.452 81 E N -0.077 120.169 120.200 0.077 0.000 2.077 81 E HA -0.162 4.294 4.350 0.177 0.000 0.193 81 E C 2.265 178.916 176.600 0.085 0.000 0.989 81 E CA 1.310 57.750 56.400 0.066 0.000 0.800 81 E CB -0.211 29.520 29.700 0.051 0.000 0.746 81 E HN 0.347 nan 8.360 nan 0.000 0.452 82 I N 1.327 121.975 120.570 0.129 0.000 2.163 82 I HA -0.327 3.949 4.170 0.177 0.000 0.243 82 I C 2.358 178.532 176.117 0.095 0.000 1.085 82 I CA 1.333 62.716 61.300 0.138 0.000 1.347 82 I CB -0.235 37.904 38.000 0.231 0.000 1.044 82 I HN 0.044 nan 8.210 nan 0.000 0.408 83 K N 0.383 120.867 120.400 0.140 0.000 2.032 83 K HA -0.257 4.169 4.320 0.177 0.000 0.209 83 K C 2.166 178.782 176.600 0.026 0.000 1.048 83 K CA 1.660 57.986 56.287 0.065 0.000 0.927 83 K CB -0.269 32.307 32.500 0.127 0.000 0.712 83 K HN 0.434 nan 8.250 nan 0.000 0.441 84 Q N -0.333 119.499 119.800 0.054 0.000 2.096 84 Q HA -0.139 4.307 4.340 0.177 0.000 0.204 84 Q C 2.306 178.347 176.000 0.070 0.000 0.982 84 Q CA 1.493 57.328 55.803 0.053 0.000 0.850 84 Q CB -0.311 28.454 28.738 0.046 0.000 0.901 84 Q HN 0.490 nan 8.270 nan 0.000 0.422 85 G N 1.050 109.888 108.800 0.064 0.000 2.440 85 G HA2 -0.237 3.829 3.960 0.177 0.000 0.218 85 G HA3 -0.237 3.829 3.960 0.177 0.000 0.218 85 G C 1.410 176.356 174.900 0.076 0.000 1.154 85 G CA 0.774 45.930 45.100 0.094 0.000 0.767 85 G HN 0.234 nan 8.290 nan 0.000 0.552 86 I N 0.154 120.697 120.570 -0.044 0.000 2.202 86 I HA -0.204 4.072 4.170 0.177 0.000 0.242 86 I C 3.008 178.988 176.117 -0.230 0.000 1.091 86 I CA 1.164 62.316 61.300 -0.248 0.000 1.368 86 I CB -0.355 37.373 38.000 -0.453 0.000 1.058 86 I HN 0.209 nan 8.210 nan 0.000 0.410 87 Q N -0.247 119.494 119.800 -0.098 0.000 2.096 87 Q HA -0.280 4.166 4.340 0.177 0.000 0.204 87 Q C 2.185 178.246 176.000 0.103 0.000 0.982 87 Q CA 2.150 57.958 55.803 0.008 0.000 0.850 87 Q CB -0.358 28.404 28.738 0.040 0.000 0.901 87 Q HN 0.541 nan 8.270 nan 0.000 0.422 88 Y N 0.483 120.797 120.300 0.023 0.000 2.163 88 Y HA -0.198 4.458 4.550 0.176 0.000 0.288 88 Y C 2.004 177.951 175.900 0.078 0.000 1.136 88 Y CA 1.210 59.336 58.100 0.043 0.000 1.147 88 Y CB -0.268 38.201 38.460 0.016 0.000 0.987 88 Y HN -0.155 nan 8.280 nan 0.000 0.509 89 V N -0.438 119.439 119.914 -0.061 0.000 2.427 89 V HA -0.245 3.982 4.120 0.177 0.000 0.248 89 V C 2.087 178.246 176.094 0.108 0.000 1.051 89 V CA 1.676 63.933 62.300 -0.071 0.000 1.048 89 V CB -0.918 30.974 31.823 0.116 0.000 0.666 89 V HN 0.284 nan 8.190 nan 0.000 0.456 90 F N -0.433 119.457 119.950 -0.100 0.000 2.407 90 F HA 0.100 4.733 4.527 0.176 0.000 0.299 90 F C 1.469 177.223 175.800 -0.077 0.000 1.097 90 F CA -0.011 57.940 58.000 -0.081 0.000 1.422 90 F CB -0.518 38.454 39.000 -0.047 0.000 1.067 90 F HN 0.194 nan 8.300 nan 0.000 0.539 91 Q N 0.669 120.531 119.800 0.103 0.000 2.459 91 Q HA -0.212 4.234 4.340 0.177 0.000 0.314 91 Q C 0.072 176.151 176.000 0.132 0.000 1.432 91 Q CA 0.981 56.834 55.803 0.083 0.000 0.823 91 Q CB -2.122 26.670 28.738 0.090 0.000 1.124 91 Q HN 0.361 nan 8.270 nan 0.000 0.392 92 T N -1.479 113.161 114.554 0.143 0.000 2.906 92 T HA 0.585 5.041 4.350 0.177 0.000 0.295 92 T C 0.644 175.405 174.700 0.100 0.000 1.061 92 T CA -0.639 61.539 62.100 0.131 0.000 1.000 92 T CB 1.127 70.096 68.868 0.168 0.000 1.103 92 T HN 0.318 nan 8.240 nan 0.000 0.486 93 R N 1.930 122.482 120.500 0.086 0.000 2.393 93 R HA 0.224 4.670 4.340 0.177 0.000 0.244 93 R C -0.027 176.309 176.300 0.061 0.000 0.920 93 R CA -0.448 55.693 56.100 0.068 0.000 1.076 93 R CB 0.105 30.441 30.300 0.060 0.000 1.119 93 R HN 0.441 nan 8.270 nan 0.000 0.524 94 N N 2.317 121.060 118.700 0.073 0.000 2.411 94 N HA -0.025 4.821 4.740 0.177 0.000 0.265 94 N C -1.882 173.663 175.510 0.059 0.000 1.266 94 N CA -0.921 52.173 53.050 0.074 0.000 0.889 94 N CB 0.911 39.461 38.487 0.106 0.000 1.069 94 N HN -0.074 nan 8.380 nan 0.000 0.476 95 P HA -0.075 nan 4.420 nan 0.000 0.218 95 P C 0.631 177.961 177.300 0.050 0.000 1.149 95 P CA 0.788 63.914 63.100 0.044 0.000 0.817 95 P CB 0.446 32.165 31.700 0.033 0.000 0.785 96 L N 0.335 121.597 121.223 0.065 0.000 2.423 96 L HA 0.184 4.630 4.340 0.177 0.000 0.249 96 L C -0.748 176.181 176.870 0.099 0.000 1.276 96 L CA 0.260 55.145 54.840 0.075 0.000 1.199 96 L CB -0.712 41.394 42.059 0.077 0.000 1.407 96 L HN -0.083 nan 8.230 nan 0.000 0.410 97 T N 3.924 118.490 114.554 0.020 0.000 2.879 97 T HA 0.653 5.110 4.350 0.177 0.000 0.290 97 T C -0.646 173.941 174.700 -0.189 0.000 0.993 97 T CA -0.410 61.647 62.100 -0.073 0.000 0.975 97 T CB 1.725 70.529 68.868 -0.107 0.000 0.981 97 T HN 0.377 nan 8.240 nan 0.000 0.439 98 L N 0.556 121.569 121.223 -0.349 0.000 2.933 98 L HA 0.901 5.347 4.340 0.177 0.000 0.271 98 L C -1.489 174.904 176.870 -0.796 0.000 1.071 98 L CA -1.230 53.140 54.840 -0.784 0.000 0.938 98 L CB 0.697 42.205 42.059 -0.919 0.000 1.534 98 L HN 0.296 nan 8.230 nan 0.000 0.396 99 V N 1.002 120.152 119.914 -1.272 0.000 2.427 99 V HA 0.643 4.870 4.120 0.177 0.000 0.286 99 V C -0.170 175.702 176.094 -0.370 0.000 1.034 99 V CA -0.655 61.279 62.300 -0.610 0.000 0.893 99 V CB 1.597 33.205 31.823 -0.358 0.000 0.982 99 V HN 0.570 nan 8.190 nan 0.000 0.452 100 V N 3.725 123.539 119.914 -0.166 0.000 2.439 100 V HA 0.228 4.454 4.120 0.177 0.000 0.282 100 V C 0.683 176.771 176.094 -0.010 0.000 1.039 100 V CA -0.205 62.041 62.300 -0.090 0.000 0.913 100 V CB 1.798 33.572 31.823 -0.081 0.000 0.983 100 V HN 0.940 nan 8.190 nan 0.000 0.460 101 S N 4.164 119.862 115.700 -0.003 0.000 3.983 101 S HA 0.577 5.153 4.470 0.177 0.000 0.194 101 S C 0.502 175.178 174.600 0.127 0.000 1.464 101 S CA 0.095 58.353 58.200 0.098 0.000 1.021 101 S CB -0.136 63.164 63.200 0.167 0.000 1.424 101 S HN 1.139 nan 8.310 nan 0.000 0.473 102 G N 0.735 109.590 108.800 0.091 0.000 2.466 102 G HA2 0.462 4.528 3.960 0.177 0.000 0.291 102 G HA3 0.462 4.528 3.960 0.177 0.000 0.291 102 G C -0.492 174.446 174.900 0.062 0.000 1.460 102 G CA -0.616 44.540 45.100 0.092 0.000 0.791 102 G HN 0.389 nan 8.290 nan 0.000 0.505 103 S N -0.758 114.985 115.700 0.071 0.000 2.633 103 S HA 0.491 5.067 4.470 0.177 0.000 0.257 103 S C 1.995 176.632 174.600 0.062 0.000 1.265 103 S CA 0.773 59.024 58.200 0.085 0.000 0.980 103 S CB 0.674 63.950 63.200 0.127 0.000 1.017 103 S HN 1.951 nan 8.310 nan 0.000 0.577 104 G N 0.062 108.898 108.800 0.061 0.000 2.469 104 G HA2 -0.252 3.814 3.960 0.177 0.000 0.219 104 G HA3 -0.252 3.814 3.960 0.177 0.000 0.219 104 G C 1.130 175.925 174.900 -0.174 0.000 1.150 104 G CA 1.375 46.446 45.100 -0.048 0.000 0.763 104 G HN 0.891 nan 8.290 nan 0.000 0.561 105 H N -0.794 118.216 119.070 -0.100 0.000 2.353 105 H HA -0.100 4.561 4.556 0.176 0.000 0.298 105 H C 2.618 177.844 175.328 -0.169 0.000 1.103 105 H CA 1.372 57.366 56.048 -0.091 0.000 1.293 105 H CB -0.710 29.055 29.762 0.006 0.000 1.372 105 H HN 0.403 nan 8.280 nan 0.000 0.501 106 C N 0.515 119.808 119.300 -0.013 0.000 2.440 106 C HA 0.033 4.599 4.460 0.177 0.000 0.278 106 C C 3.001 177.864 174.990 -0.211 0.000 1.295 106 C CA 0.892 59.861 59.018 -0.082 0.000 1.738 106 C CB -1.385 26.357 27.740 0.004 0.000 1.987 106 C HN 0.634 nan 8.230 nan 0.000 0.492 107 A N -0.057 122.595 122.820 -0.279 0.000 1.930 107 A HA -0.125 4.301 4.320 0.177 0.000 0.217 107 A C 2.263 179.410 177.584 -0.727 0.000 1.175 107 A CA 1.760 53.542 52.037 -0.426 0.000 0.627 107 A CB -0.783 17.966 19.000 -0.419 0.000 0.815 107 A HN 0.706 nan 8.150 nan 0.000 0.443 108 M N -0.294 118.746 119.600 -0.934 0.000 2.080 108 M HA -0.223 4.363 4.480 0.177 0.000 0.260 108 M C 1.922 177.939 176.300 -0.471 0.000 1.068 108 M CA 2.184 57.032 55.300 -0.754 0.000 1.109 108 M CB -0.294 32.031 32.600 -0.459 0.000 1.342 108 M HN 0.541 nan 8.290 nan 0.000 0.405 109 E N -0.785 119.123 120.200 -0.487 0.000 2.072 109 E HA -0.160 4.296 4.350 0.177 0.000 0.191 109 E C 1.821 177.980 176.600 -0.735 0.000 0.985 109 E CA 1.821 57.766 56.400 -0.759 0.000 0.801 109 E CB -0.203 28.951 29.700 -0.910 0.000 0.750 109 E HN 0.564 nan 8.360 nan 0.000 0.452 110 T N 1.142 115.450 114.554 -0.410 0.000 2.684 110 T HA -0.210 4.246 4.350 0.177 0.000 0.267 110 T C 2.006 176.716 174.700 0.016 0.000 1.036 110 T CA 1.406 63.419 62.100 -0.145 0.000 1.148 110 T CB -0.250 68.584 68.868 -0.058 0.000 0.863 110 T HN 0.266 nan 8.240 nan 0.000 0.436 111 A N 1.076 123.868 122.820 -0.046 0.000 1.877 111 A HA 0.027 4.453 4.320 0.177 0.000 0.216 111 A C 2.323 179.945 177.584 0.063 0.000 1.186 111 A CA 1.230 53.306 52.037 0.065 0.000 0.620 111 A CB -0.773 18.208 19.000 -0.031 0.000 0.822 111 A HN 0.476 nan 8.150 nan 0.000 0.443 112 L N -1.882 119.293 121.223 -0.080 0.000 2.072 112 L HA -0.074 4.372 4.340 0.177 0.000 0.205 112 L C 2.440 179.363 176.870 0.088 0.000 1.079 112 L CA 0.736 55.518 54.840 -0.097 0.000 0.752 112 L CB -0.572 41.350 42.059 -0.229 0.000 0.906 112 L HN 0.275 nan 8.230 nan 0.000 0.436 113 F N 0.770 120.688 119.950 -0.053 0.000 2.171 113 F HA -0.183 4.451 4.527 0.179 0.000 0.300 113 F C 2.504 178.297 175.800 -0.013 0.000 1.090 113 F CA 0.897 58.876 58.000 -0.034 0.000 1.293 113 F CB -0.959 38.034 39.000 -0.013 0.000 1.013 113 F HN 0.210 nan 8.300 nan 0.000 0.486 114 N N 0.040 118.871 118.700 0.218 0.000 2.250 114 N HA -0.038 4.808 4.740 0.177 0.000 0.181 114 N C 2.015 177.597 175.510 0.120 0.000 1.017 114 N CA 0.779 53.909 53.050 0.134 0.000 0.866 114 N CB -0.181 38.371 38.487 0.108 0.000 0.985 114 N HN 0.279 nan 8.380 nan 0.000 0.429 115 L N 0.614 121.928 121.223 0.151 0.000 2.209 115 L HA 0.141 4.587 4.340 0.177 0.000 0.207 115 L C 0.590 177.498 176.870 0.063 0.000 1.094 115 L CA 0.434 55.355 54.840 0.135 0.000 0.790 115 L CB 0.038 42.195 42.059 0.163 0.000 0.932 115 L HN -0.034 nan 8.230 nan 0.000 0.447 116 L N 0.168 121.398 121.223 0.012 0.000 2.307 116 L HA 0.341 4.787 4.340 0.177 0.000 0.284 116 L C -0.268 176.595 176.870 -0.011 0.000 1.023 116 L CA -0.331 54.493 54.840 -0.026 0.000 0.810 116 L CB 1.704 43.680 42.059 -0.138 0.000 1.231 116 L HN 0.049 nan 8.230 nan 0.000 0.423 117 E N 3.388 123.586 120.200 -0.002 0.000 2.222 117 E HA 0.380 4.836 4.350 0.177 0.000 0.267 117 E C -2.428 174.167 176.600 -0.008 0.000 0.963 117 E CA -2.120 54.275 56.400 -0.009 0.000 0.837 117 E CB 1.216 30.915 29.700 -0.000 0.000 1.183 117 E HN 0.296 nan 8.360 nan 0.000 0.403 118 P HA -0.050 nan 4.420 nan 0.000 0.261 118 P C 0.525 177.829 177.300 0.007 0.000 1.183 118 P CA 1.156 64.250 63.100 -0.010 0.000 0.761 118 P CB 0.300 31.990 31.700 -0.017 0.000 0.785 119 G N 2.194 111.004 108.800 0.016 0.000 2.217 119 G HA2 -0.200 3.866 3.960 0.177 0.000 0.246 119 G HA3 -0.200 3.866 3.960 0.177 0.000 0.246 119 G C 0.022 174.957 174.900 0.059 0.000 0.990 119 G CA -0.327 44.794 45.100 0.035 0.000 0.627 119 G HN 0.490 nan 8.290 nan 0.000 0.522 120 D N 0.971 121.405 120.400 0.057 0.000 2.424 120 D HA 0.432 5.178 4.640 0.177 0.000 0.244 120 D C 0.634 177.014 176.300 0.133 0.000 1.134 120 D CA 0.702 54.756 54.000 0.091 0.000 0.881 120 D CB 1.433 42.280 40.800 0.078 0.000 1.191 120 D HN 0.199 nan 8.370 nan 0.000 0.445 121 S N 2.265 118.079 115.700 0.190 0.000 2.481 121 S HA 0.280 4.856 4.470 0.177 0.000 0.276 121 S C -0.816 173.982 174.600 0.330 0.000 1.247 121 S CA -0.515 57.854 58.200 0.282 0.000 1.053 121 S CB -0.167 63.226 63.200 0.322 0.000 0.925 121 S HN 0.307 nan 8.310 nan 0.000 0.491 122 F N 5.870 125.879 119.950 0.098 0.000 2.529 122 F HA 0.724 5.356 4.527 0.176 0.000 0.320 122 F C -1.401 174.441 175.800 0.071 0.000 1.118 122 F CA -1.438 56.604 58.000 0.069 0.000 0.915 122 F CB 1.503 40.509 39.000 0.010 0.000 1.161 122 F HN 0.505 nan 8.300 nan 0.000 0.445 123 L N 5.615 126.599 121.223 -0.398 0.000 2.362 123 L HA 0.739 5.185 4.340 0.177 0.000 0.275 123 L C -0.678 175.796 176.870 -0.661 0.000 0.998 123 L CA -0.077 54.515 54.840 -0.414 0.000 0.820 123 L CB 2.006 43.986 42.059 -0.132 0.000 1.270 123 L HN 0.794 nan 8.230 nan 0.000 0.415 124 T N 0.797 115.043 114.554 -0.513 0.000 2.885 124 T HA 0.702 5.158 4.350 0.177 0.000 0.285 124 T C 0.201 174.771 174.700 -0.217 0.000 1.019 124 T CA -0.379 61.543 62.100 -0.296 0.000 1.010 124 T CB 1.596 70.353 68.868 -0.184 0.000 1.022 124 T HN 0.888 nan 8.240 nan 0.000 0.466 125 G N 1.600 110.266 108.800 -0.223 0.000 2.770 125 G HA2 0.438 4.504 3.960 0.177 0.000 0.307 125 G HA3 0.438 4.504 3.960 0.177 0.000 0.307 125 G C -0.006 174.933 174.900 0.065 0.000 0.863 125 G CA -0.613 44.213 45.100 -0.457 0.000 1.595 125 G HN 0.797 nan 8.290 nan 0.000 0.496 126 T N 2.760 117.404 114.554 0.151 0.000 3.176 126 T HA 0.096 4.552 4.350 0.177 0.000 0.301 126 T C 1.074 175.920 174.700 0.244 0.000 1.115 126 T CA -0.507 61.707 62.100 0.190 0.000 1.027 126 T CB -0.019 68.911 68.868 0.102 0.000 1.063 126 T HN 0.687 nan 8.240 nan 0.000 0.669 127 N N 1.489 120.344 118.700 0.257 0.000 2.235 127 N HA 0.324 5.170 4.740 0.177 0.000 0.231 127 N C 0.493 176.062 175.510 0.098 0.000 1.177 127 N CA -0.533 52.602 53.050 0.142 0.000 0.874 127 N CB 0.997 39.528 38.487 0.072 0.000 1.097 127 N HN 0.623 nan 8.380 nan 0.000 0.518 128 G N -0.096 108.755 108.800 0.085 0.000 2.335 128 G HA2 0.178 4.245 3.960 0.177 0.000 0.291 128 G HA3 0.178 4.245 3.960 0.177 0.000 0.291 128 G C -0.251 174.608 174.900 -0.067 0.000 1.261 128 G CA -0.479 44.627 45.100 0.010 0.000 0.871 128 G HN 0.065 nan 8.290 nan 0.000 0.491 129 I N -0.525 119.888 120.570 -0.262 0.000 2.493 129 I HA 0.010 4.286 4.170 0.177 0.000 0.254 129 I C 2.090 177.973 176.117 -0.389 0.000 1.160 129 I CA 1.144 62.186 61.300 -0.429 0.000 1.445 129 I CB -0.025 37.534 38.000 -0.736 0.000 1.086 129 I HN 0.630 nan 8.210 nan 0.000 0.433 130 W N 0.344 121.709 121.300 0.108 0.000 2.409 130 W HA -0.007 4.757 4.660 0.172 0.000 0.299 130 W C 2.561 179.217 176.519 0.229 0.000 1.203 130 W CA 0.853 58.297 57.345 0.165 0.000 1.298 130 W CB -0.898 28.689 29.460 0.211 0.000 1.127 130 W HN 0.105 nan 8.180 nan 0.000 0.528 131 G N 0.285 109.360 108.800 0.458 0.000 2.422 131 G HA2 -0.272 3.795 3.960 0.177 0.000 0.218 131 G HA3 -0.272 3.795 3.960 0.177 0.000 0.218 131 G C 1.487 176.470 174.900 0.139 0.000 1.146 131 G CA 1.051 46.378 45.100 0.377 0.000 0.769 131 G HN 0.053 nan 8.290 nan 0.000 0.547 132 M N 0.470 120.121 119.600 0.086 0.000 2.117 132 M HA -0.030 4.556 4.480 0.177 0.000 0.262 132 M C 2.505 178.818 176.300 0.022 0.000 1.065 132 M CA 1.578 56.895 55.300 0.028 0.000 1.114 132 M CB -0.447 32.147 32.600 -0.010 0.000 1.361 132 M HN 0.251 nan 8.290 nan 0.000 0.408 133 R N 0.723 121.244 120.500 0.035 0.000 2.081 133 R HA 0.007 4.453 4.340 0.177 0.000 0.235 133 R C 2.130 178.438 176.300 0.013 0.000 1.131 133 R CA 2.142 58.276 56.100 0.055 0.000 0.960 133 R CB -1.109 29.284 30.300 0.155 0.000 0.856 133 R HN 0.455 nan 8.270 nan 0.000 0.436 134 A N 0.275 123.048 122.820 -0.079 0.000 1.908 134 A HA -0.067 4.359 4.320 0.177 0.000 0.218 134 A C 2.377 179.996 177.584 0.058 0.000 1.181 134 A CA 1.863 53.778 52.037 -0.203 0.000 0.627 134 A CB -1.085 17.460 19.000 -0.758 0.000 0.818 134 A HN 0.484 nan 8.150 nan 0.000 0.445 135 A N -0.301 122.569 122.820 0.084 0.000 1.902 135 A HA -0.161 4.265 4.320 0.177 0.000 0.217 135 A C 1.974 179.610 177.584 0.088 0.000 1.181 135 A CA 2.195 54.310 52.037 0.131 0.000 0.623 135 A CB -0.482 18.541 19.000 0.038 0.000 0.818 135 A HN 0.553 nan 8.150 nan 0.000 0.443 136 E N 0.403 120.632 120.200 0.048 0.000 2.051 136 E HA -0.156 4.301 4.350 0.177 0.000 0.192 136 E C 1.678 178.304 176.600 0.043 0.000 0.991 136 E CA 1.634 58.057 56.400 0.038 0.000 0.799 136 E CB -0.443 29.277 29.700 0.032 0.000 0.748 136 E HN 0.631 nan 8.360 nan 0.000 0.449 137 I N 0.381 120.972 120.570 0.035 0.000 2.226 137 I HA -0.274 4.002 4.170 0.177 0.000 0.245 137 I C 2.383 178.525 176.117 0.042 0.000 1.100 137 I CA 1.174 62.498 61.300 0.041 0.000 1.374 137 I CB -0.414 37.571 38.000 -0.024 0.000 1.057 137 I HN 0.205 nan 8.210 nan 0.000 0.413 138 A N 0.240 123.058 122.820 -0.004 0.000 1.933 138 A HA -0.299 4.127 4.320 0.177 0.000 0.218 138 A C 1.973 179.561 177.584 0.007 0.000 1.175 138 A CA 2.280 54.284 52.037 -0.054 0.000 0.628 138 A CB -0.745 18.201 19.000 -0.090 0.000 0.814 138 A HN 0.488 nan 8.150 nan 0.000 0.444 139 D N -0.709 119.712 120.400 0.035 0.000 2.117 139 D HA -0.153 4.594 4.640 0.177 0.000 0.197 139 D C 2.109 178.416 176.300 0.012 0.000 0.987 139 D CA 1.311 55.322 54.000 0.020 0.000 0.829 139 D CB -0.113 40.699 40.800 0.020 0.000 0.961 139 D HN 0.425 nan 8.370 nan 0.000 0.460 140 R N -0.116 120.400 120.500 0.026 0.000 2.159 140 R HA -0.047 4.399 4.340 0.177 0.000 0.237 140 R C 2.129 178.426 176.300 -0.005 0.000 1.131 140 R CA 1.393 57.507 56.100 0.023 0.000 0.982 140 R CB -0.458 29.875 30.300 0.055 0.000 0.868 140 R HN 0.510 nan 8.270 nan 0.000 0.453 141 I N -3.803 116.764 120.570 -0.006 0.000 3.875 141 I HA 0.383 4.659 4.170 0.177 0.000 0.329 141 I C 0.712 176.801 176.117 -0.046 0.000 1.295 141 I CA 0.403 61.670 61.300 -0.055 0.000 1.129 141 I CB 0.620 38.581 38.000 -0.064 0.000 1.008 141 I HN 0.165 nan 8.210 nan 0.000 0.413 142 G N 1.601 110.385 108.800 -0.027 0.000 2.132 142 G HA2 -0.201 3.865 3.960 0.177 0.000 0.234 142 G HA3 -0.201 3.865 3.960 0.177 0.000 0.234 142 G C 0.403 175.295 174.900 -0.014 0.000 0.989 142 G CA -0.018 45.070 45.100 -0.020 0.000 0.676 142 G HN 0.907 nan 8.290 nan 0.000 0.522 143 A N -0.080 122.730 122.820 -0.016 0.000 2.366 143 A HA 0.673 5.100 4.320 0.177 0.000 0.249 143 A C 0.821 178.399 177.584 -0.010 0.000 1.084 143 A CA -0.093 51.942 52.037 -0.003 0.000 0.794 143 A CB 0.323 19.319 19.000 -0.007 0.000 1.034 143 A HN 0.339 nan 8.150 nan 0.000 0.491 144 R N 1.239 121.729 120.500 -0.017 0.000 2.235 144 R HA 0.299 4.745 4.340 0.177 0.000 0.338 144 R C -1.011 175.065 176.300 -0.373 0.000 1.087 144 R CA -0.171 55.853 56.100 -0.127 0.000 0.948 144 R CB 0.154 30.445 30.300 -0.015 0.000 1.099 144 R HN 0.412 nan 8.270 nan 0.000 0.483 145 V N 5.428 125.130 119.914 -0.353 0.000 2.432 145 V HA 0.233 4.459 4.120 0.177 0.000 0.275 145 V C 0.372 176.115 176.094 -0.584 0.000 1.043 145 V CA -0.457 61.657 62.300 -0.310 0.000 0.925 145 V CB 1.040 32.838 31.823 -0.041 0.000 0.985 145 V HN 0.597 nan 8.190 nan 0.000 0.466 146 H N 4.014 122.960 119.070 -0.207 0.000 2.622 146 H HA 0.653 5.315 4.556 0.177 0.000 0.363 146 H C -0.876 174.231 175.328 -0.368 0.000 1.151 146 H CA -0.776 55.016 56.048 -0.428 0.000 1.184 146 H CB 2.258 31.455 29.762 -0.941 0.000 1.643 146 H HN 0.629 nan 8.280 nan 0.000 0.531 147 Q N 1.769 121.474 119.800 -0.159 0.000 2.331 147 Q HA 0.420 4.867 4.340 0.177 0.000 0.272 147 Q C -0.636 175.353 176.000 -0.018 0.000 1.062 147 Q CA -0.623 55.121 55.803 -0.097 0.000 0.806 147 Q CB 3.169 31.878 28.738 -0.048 0.000 1.312 147 Q HN 0.460 nan 8.270 nan 0.000 0.431 148 M N 3.375 122.968 119.600 -0.013 0.000 2.069 148 M HA 0.408 4.994 4.480 0.177 0.000 0.349 148 M C -0.676 175.733 176.300 0.182 0.000 1.194 148 M CA -0.147 55.205 55.300 0.087 0.000 1.081 148 M CB 0.445 33.062 32.600 0.028 0.000 1.500 148 M HN 0.405 nan 8.290 nan 0.000 0.438 149 I N 4.233 124.891 120.570 0.146 0.000 2.331 149 I HA 0.342 4.618 4.170 0.177 0.000 0.292 149 I C 0.000 176.179 176.117 0.103 0.000 0.998 149 I CA -0.312 61.063 61.300 0.126 0.000 1.267 149 I CB 0.932 38.975 38.000 0.071 0.000 1.386 149 I HN 0.610 nan 8.210 nan 0.000 0.476 150 K N 4.607 125.049 120.400 0.071 0.000 2.435 150 K HA 0.375 4.802 4.320 0.177 0.000 0.251 150 K C -0.789 175.790 176.600 -0.035 0.000 0.954 150 K CA -1.173 55.085 56.287 -0.048 0.000 0.820 150 K CB 2.560 34.898 32.500 -0.271 0.000 1.292 150 K HN 0.311 nan 8.250 nan 0.000 0.436 151 K N 2.907 123.277 120.400 -0.050 0.000 2.485 151 K HA 0.058 4.484 4.320 0.177 0.000 0.277 151 K C -2.286 174.313 176.600 -0.002 0.000 0.990 151 K CA -0.740 55.533 56.287 -0.023 0.000 0.994 151 K CB 0.244 32.718 32.500 -0.044 0.000 0.906 151 K HN 0.152 nan 8.250 nan 0.000 0.488 152 P HA 0.072 nan 4.420 nan 0.000 0.267 152 P C 0.287 177.698 177.300 0.186 0.000 1.205 152 P CA 0.669 63.869 63.100 0.166 0.000 0.765 152 P CB 0.775 32.624 31.700 0.248 0.000 0.828 153 G N 2.040 110.951 108.800 0.185 0.000 2.201 153 G HA2 -0.154 3.912 3.960 0.177 0.000 0.212 153 G HA3 -0.154 3.912 3.960 0.177 0.000 0.212 153 G C -0.095 174.798 174.900 -0.012 0.000 0.994 153 G CA -0.328 44.810 45.100 0.063 0.000 0.644 153 G HN 0.564 nan 8.290 nan 0.000 0.508 154 E N 0.695 120.874 120.200 -0.034 0.000 2.232 154 E HA 0.615 5.071 4.350 0.177 0.000 0.264 154 E C -0.020 176.520 176.600 -0.101 0.000 0.973 154 E CA -0.785 55.571 56.400 -0.073 0.000 0.849 154 E CB 1.254 30.854 29.700 -0.166 0.000 1.198 154 E HN 0.589 nan 8.360 nan 0.000 0.407 155 H N -0.484 118.440 119.070 -0.244 0.000 2.812 155 H HA 0.336 4.999 4.556 0.180 0.000 0.355 155 H C -1.299 173.781 175.328 -0.413 0.000 1.207 155 H CA -0.887 55.007 56.048 -0.257 0.000 1.217 155 H CB 0.308 30.005 29.762 -0.108 0.000 1.874 155 H HN 0.436 nan 8.280 nan 0.000 0.581 156 Y N 0.680 120.855 120.300 -0.208 0.000 2.323 156 Y HA 0.287 4.942 4.550 0.175 0.000 0.331 156 Y C 1.150 177.046 175.900 -0.006 0.000 1.092 156 Y CA -0.303 57.702 58.100 -0.158 0.000 1.150 156 Y CB 1.627 40.061 38.460 -0.044 0.000 1.200 156 Y HN 0.753 nan 8.280 nan 0.000 0.472 157 T N -0.662 113.961 114.554 0.114 0.000 2.902 157 T HA 0.311 4.767 4.350 0.177 0.000 0.280 157 T C 1.092 175.942 174.700 0.250 0.000 0.992 157 T CA -0.762 61.463 62.100 0.209 0.000 1.015 157 T CB 0.769 69.661 68.868 0.040 0.000 1.044 157 T HN 0.692 nan 8.240 nan 0.000 0.520 158 L N 0.315 121.513 121.223 -0.042 0.000 2.079 158 L HA -0.131 4.315 4.340 0.177 0.000 0.210 158 L C 3.192 179.985 176.870 -0.129 0.000 1.081 158 L CA 1.567 56.202 54.840 -0.342 0.000 0.752 158 L CB -0.560 41.217 42.059 -0.470 0.000 0.896 158 L HN 0.845 nan 8.230 nan 0.000 0.433 159 Q N 0.280 120.045 119.800 -0.058 0.000 2.079 159 Q HA -0.230 4.217 4.340 0.177 0.000 0.200 159 Q C 2.022 178.012 176.000 -0.016 0.000 0.974 159 Q CA 1.604 57.384 55.803 -0.039 0.000 0.840 159 Q CB 0.086 28.808 28.738 -0.026 0.000 0.898 159 Q HN 0.521 nan 8.270 nan 0.000 0.430 160 E N -0.489 119.729 120.200 0.030 0.000 2.077 160 E HA -0.176 4.281 4.350 0.177 0.000 0.193 160 E C 2.069 178.702 176.600 0.055 0.000 0.989 160 E CA 1.515 57.954 56.400 0.065 0.000 0.800 160 E CB 0.061 29.845 29.700 0.139 0.000 0.746 160 E HN 0.188 nan 8.360 nan 0.000 0.452 161 V N 1.296 121.258 119.914 0.080 0.000 2.343 161 V HA -0.278 3.948 4.120 0.177 0.000 0.247 161 V C 2.358 178.390 176.094 -0.103 0.000 1.051 161 V CA 2.122 64.433 62.300 0.018 0.000 1.036 161 V CB -0.473 31.439 31.823 0.147 0.000 0.654 161 V HN 0.296 nan 8.190 nan 0.000 0.451 162 E N 0.251 120.372 120.200 -0.131 0.000 2.085 162 E HA -0.275 4.181 4.350 0.177 0.000 0.194 162 E C 2.151 178.595 176.600 -0.261 0.000 0.994 162 E CA 1.761 58.017 56.400 -0.241 0.000 0.801 162 E CB -0.112 29.512 29.700 -0.127 0.000 0.743 162 E HN 0.714 nan 8.360 nan 0.000 0.453 163 E N -0.527 119.590 120.200 -0.137 0.000 2.110 163 E HA -0.154 4.302 4.350 0.177 0.000 0.193 163 E C 2.065 178.580 176.600 -0.142 0.000 0.988 163 E CA 0.890 57.221 56.400 -0.114 0.000 0.804 163 E CB -0.229 29.436 29.700 -0.059 0.000 0.745 163 E HN 0.446 nan 8.360 nan 0.000 0.458 164 G N 1.114 109.851 108.800 -0.103 0.000 2.402 164 G HA2 -0.212 3.854 3.960 0.177 0.000 0.216 164 G HA3 -0.212 3.854 3.960 0.177 0.000 0.216 164 G C 1.578 176.422 174.900 -0.095 0.000 1.162 164 G CA 0.379 45.457 45.100 -0.037 0.000 0.777 164 G HN 0.064 nan 8.290 nan 0.000 0.539 165 L N 0.724 121.806 121.223 -0.235 0.000 2.017 165 L HA -0.065 4.381 4.340 0.177 0.000 0.208 165 L C 3.429 180.102 176.870 -0.328 0.000 1.073 165 L CA 1.154 55.791 54.840 -0.338 0.000 0.745 165 L CB -0.454 41.185 42.059 -0.700 0.000 0.894 165 L HN 0.293 nan 8.230 nan 0.000 0.432 166 A N -0.703 121.859 122.820 -0.429 0.000 1.940 166 A HA -0.288 4.138 4.320 0.177 0.000 0.219 166 A C 2.268 179.792 177.584 -0.101 0.000 1.176 166 A CA 1.979 53.953 52.037 -0.105 0.000 0.631 166 A CB -0.563 18.419 19.000 -0.029 0.000 0.814 166 A HN 0.519 nan 8.150 nan 0.000 0.446 167 Q N -1.613 118.048 119.800 -0.231 0.000 2.049 167 Q HA -0.174 4.272 4.340 0.177 0.000 0.198 167 Q C 1.644 177.368 176.000 -0.461 0.000 0.971 167 Q CA 1.458 57.030 55.803 -0.385 0.000 0.833 167 Q CB -0.090 28.285 28.738 -0.604 0.000 0.896 167 Q HN 0.814 nan 8.270 nan 0.000 0.434 168 H N -0.230 118.732 119.070 -0.181 0.000 2.592 168 H HA 0.146 4.809 4.556 0.177 0.000 0.265 168 H C 0.039 175.286 175.328 -0.134 0.000 0.955 168 H CA 0.338 56.202 56.048 -0.307 0.000 1.175 168 H CB 0.733 30.241 29.762 -0.424 0.000 1.433 168 H HN 0.092 nan 8.280 nan 0.000 0.537 169 K N 0.850 121.285 120.400 0.058 0.000 3.278 169 K HA -0.117 4.309 4.320 0.177 0.000 0.270 169 K C -2.594 174.099 176.600 0.156 0.000 0.955 169 K CA 0.131 56.488 56.287 0.116 0.000 0.723 169 K CB -1.634 30.928 32.500 0.103 0.000 1.382 169 K HN 0.458 nan 8.250 nan 0.000 0.461 170 P HA 0.090 nan 4.420 nan 0.000 0.276 170 P C 1.174 178.597 177.300 0.204 0.000 1.244 170 P CA -0.287 62.938 63.100 0.210 0.000 0.801 170 P CB 0.931 32.747 31.700 0.194 0.000 1.006 171 V N -0.492 119.554 119.914 0.220 0.000 3.052 171 V HA 0.174 4.400 4.120 0.177 0.000 0.254 171 V C 0.623 176.856 176.094 0.231 0.000 1.100 171 V CA 0.865 63.288 62.300 0.206 0.000 1.112 171 V CB -0.682 31.247 31.823 0.177 0.000 0.738 171 V HN 0.350 nan 8.190 nan 0.000 0.469 172 L N 0.636 122.030 121.223 0.286 0.000 2.482 172 L HA 0.761 5.208 4.340 0.177 0.000 0.263 172 L C -1.302 175.766 176.870 0.331 0.000 0.957 172 L CA -0.804 54.234 54.840 0.331 0.000 0.836 172 L CB 2.110 44.399 42.059 0.384 0.000 1.324 172 L HN 0.192 nan 8.230 nan 0.000 0.406 173 L N 4.431 125.791 121.223 0.227 0.000 2.322 173 L HA 0.620 5.066 4.340 0.177 0.000 0.281 173 L C -1.559 175.417 176.870 0.176 0.000 1.014 173 L CA -0.130 54.771 54.840 0.101 0.000 0.815 173 L CB 1.416 43.489 42.059 0.023 0.000 1.247 173 L HN 0.597 nan 8.230 nan 0.000 0.421 174 F N 6.168 126.093 119.950 -0.041 0.000 2.404 174 F HA 0.665 5.299 4.527 0.177 0.000 0.354 174 F C -1.395 174.346 175.800 -0.098 0.000 1.122 174 F CA -0.555 57.459 58.000 0.024 0.000 1.080 174 F CB 0.789 39.880 39.000 0.152 0.000 1.131 174 F HN 0.361 nan 8.300 nan 0.000 0.471 175 L N 6.954 127.755 121.223 -0.703 0.000 2.386 175 L HA 0.545 4.991 4.340 0.177 0.000 0.271 175 L C -1.008 175.383 176.870 -0.797 0.000 0.993 175 L CA -1.308 53.152 54.840 -0.633 0.000 0.819 175 L CB 2.108 43.898 42.059 -0.447 0.000 1.294 175 L HN 0.269 nan 8.230 nan 0.000 0.414 176 V N 2.335 121.933 119.914 -0.527 0.000 2.432 176 V HA 0.102 4.328 4.120 0.177 0.000 0.275 176 V C 0.923 176.902 176.094 -0.192 0.000 1.043 176 V CA -0.212 61.878 62.300 -0.351 0.000 0.925 176 V CB 1.124 32.905 31.823 -0.069 0.000 0.985 176 V HN 0.802 nan 8.190 nan 0.000 0.466 177 H N 4.020 122.892 119.070 -0.330 0.000 2.294 177 H HA 0.088 4.756 4.556 0.188 0.000 0.306 177 H C 1.181 176.391 175.328 -0.196 0.000 1.065 177 H CA 0.903 56.784 56.048 -0.279 0.000 1.343 177 H CB 0.552 30.121 29.762 -0.323 0.000 1.396 177 H HN 0.702 nan 8.280 nan 0.000 0.506 178 G N 1.456 110.086 108.800 -0.284 0.000 2.603 178 G HA2 0.102 4.168 3.960 0.177 0.000 0.324 178 G HA3 0.102 4.168 3.960 0.177 0.000 0.324 178 G C -0.878 173.971 174.900 -0.085 0.000 1.178 178 G CA -0.406 44.539 45.100 -0.257 0.000 1.023 178 G HN 0.255 nan 8.290 nan 0.000 0.482 179 E N 2.116 122.317 120.200 0.002 0.000 1.941 179 E HA 0.075 4.531 4.350 0.177 0.000 0.275 179 E C 1.583 178.286 176.600 0.171 0.000 1.113 179 E CA -0.203 56.292 56.400 0.160 0.000 0.878 179 E CB 0.909 30.697 29.700 0.147 0.000 1.070 179 E HN 0.547 nan 8.360 nan 0.000 0.399 180 S N 1.595 117.456 115.700 0.268 0.000 2.447 180 S HA -0.168 4.408 4.470 0.177 0.000 0.233 180 S C 1.755 176.470 174.600 0.192 0.000 1.006 180 S CA 1.183 59.521 58.200 0.230 0.000 0.957 180 S CB -0.032 63.325 63.200 0.261 0.000 0.773 180 S HN 0.358 nan 8.310 nan 0.000 0.507 181 S N 1.723 117.529 115.700 0.176 0.000 2.436 181 S HA -0.052 4.525 4.470 0.177 0.000 0.228 181 S C 1.836 176.386 174.600 -0.084 0.000 1.014 181 S CA 1.031 59.213 58.200 -0.031 0.000 0.950 181 S CB -0.942 62.144 63.200 -0.191 0.000 0.784 181 S HN 0.790 nan 8.310 nan 0.000 0.504 182 T N -3.640 110.915 114.554 0.000 0.000 3.010 182 T HA 0.518 4.974 4.350 0.177 0.000 0.257 182 T C 1.414 176.179 174.700 0.109 0.000 1.020 182 T CA 0.522 62.638 62.100 0.027 0.000 0.938 182 T CB 0.029 68.987 68.868 0.151 0.000 1.049 182 T HN 1.221 nan 8.240 nan 0.000 0.522 183 G N 1.124 109.971 108.800 0.077 0.000 2.198 183 G HA2 -0.176 3.890 3.960 0.177 0.000 0.257 183 G HA3 -0.176 3.890 3.960 0.177 0.000 0.257 183 G C -0.107 174.838 174.900 0.076 0.000 1.042 183 G CA 0.052 45.204 45.100 0.087 0.000 0.791 183 G HN 0.732 nan 8.290 nan 0.000 0.502 184 V N -0.134 119.812 119.914 0.054 0.000 2.483 184 V HA 0.682 4.908 4.120 0.177 0.000 0.295 184 V C 0.507 176.569 176.094 -0.053 0.000 1.035 184 V CA -0.634 61.675 62.300 0.015 0.000 0.896 184 V CB 1.926 33.775 31.823 0.043 0.000 0.986 184 V HN 0.474 nan 8.190 nan 0.000 0.447 185 V N 4.903 124.755 119.914 -0.102 0.000 2.398 185 V HA 0.514 4.740 4.120 0.177 0.000 0.286 185 V C -0.178 175.840 176.094 -0.126 0.000 1.026 185 V CA -0.441 61.748 62.300 -0.186 0.000 0.868 185 V CB 1.745 33.422 31.823 -0.242 0.000 0.982 185 V HN 1.009 nan 8.190 nan 0.000 0.443 186 Q N 8.984 128.736 119.800 -0.081 0.000 2.274 186 Q HA 0.512 4.958 4.340 0.177 0.000 0.256 186 Q C -2.597 173.391 176.000 -0.020 0.000 0.927 186 Q CA -1.843 53.942 55.803 -0.030 0.000 0.939 186 Q CB 1.616 30.319 28.738 -0.059 0.000 1.201 186 Q HN 0.534 nan 8.270 nan 0.000 0.426 187 P HA 0.001 nan 4.420 nan 0.000 0.268 187 P C -0.414 176.853 177.300 -0.054 0.000 1.204 187 P CA 0.378 63.491 63.100 0.022 0.000 0.768 187 P CB 0.610 32.395 31.700 0.142 0.000 0.842 188 L N 0.432 121.652 121.223 -0.005 0.000 2.672 188 L HA 0.186 4.632 4.340 0.177 0.000 0.236 188 L C 0.284 177.295 176.870 0.235 0.000 1.092 188 L CA 0.013 54.843 54.840 -0.015 0.000 0.887 188 L CB -0.098 41.832 42.059 -0.216 0.000 1.168 188 L HN 0.236 nan 8.230 nan 0.000 0.502 189 D N 1.182 121.697 120.400 0.192 0.000 2.458 189 D HA 0.282 5.028 4.640 0.177 0.000 0.243 189 D C 1.248 177.606 176.300 0.096 0.000 1.146 189 D CA 1.436 55.503 54.000 0.112 0.000 0.877 189 D CB 1.231 42.058 40.800 0.045 0.000 1.176 189 D HN 0.282 nan 8.370 nan 0.000 0.461 190 G N 1.696 110.498 108.800 0.004 0.000 2.284 190 G HA2 -0.384 3.682 3.960 0.177 0.000 0.247 190 G HA3 -0.384 3.682 3.960 0.177 0.000 0.247 190 G C 1.106 175.892 174.900 -0.190 0.000 1.012 190 G CA 0.155 45.180 45.100 -0.125 0.000 0.618 190 G HN 0.444 nan 8.290 nan 0.000 0.521 191 F N 1.429 121.329 119.950 -0.083 0.000 2.146 191 F HA 0.153 4.788 4.527 0.180 0.000 0.298 191 F C 2.889 178.591 175.800 -0.162 0.000 1.096 191 F CA 2.044 59.982 58.000 -0.103 0.000 1.275 191 F CB -0.683 38.260 39.000 -0.096 0.000 1.008 191 F HN 0.274 nan 8.300 nan 0.000 0.480 192 G N -0.342 108.440 108.800 -0.029 0.000 2.421 192 G HA2 -0.203 3.863 3.960 0.177 0.000 0.216 192 G HA3 -0.203 3.863 3.960 0.177 0.000 0.216 192 G C 1.597 176.111 174.900 -0.644 0.000 1.171 192 G CA 0.785 45.721 45.100 -0.275 0.000 0.775 192 G HN 0.202 nan 8.290 nan 0.000 0.543 193 E N 0.078 120.085 120.200 -0.321 0.000 2.150 193 E HA -0.047 4.410 4.350 0.177 0.000 0.193 193 E C 2.447 178.967 176.600 -0.134 0.000 0.985 193 E CA 0.318 56.593 56.400 -0.208 0.000 0.814 193 E CB -0.409 29.265 29.700 -0.044 0.000 0.752 193 E HN 0.404 nan 8.360 nan 0.000 0.466 194 L N 0.758 121.907 121.223 -0.124 0.000 2.017 194 L HA -0.166 4.280 4.340 0.177 0.000 0.208 194 L C 2.248 179.153 176.870 0.057 0.000 1.073 194 L CA 1.703 56.524 54.840 -0.031 0.000 0.745 194 L CB -0.852 41.144 42.059 -0.106 0.000 0.894 194 L HN 0.071 nan 8.230 nan 0.000 0.432 195 C N -0.294 118.977 119.300 -0.048 0.000 2.413 195 C HA -0.202 4.364 4.460 0.177 0.000 0.276 195 C C 2.544 177.631 174.990 0.161 0.000 1.248 195 C CA 1.240 60.283 59.018 0.042 0.000 1.742 195 C CB -1.621 26.114 27.740 -0.007 0.000 2.017 195 C HN 0.680 nan 8.230 nan 0.000 0.481 196 H N -0.051 119.088 119.070 0.115 0.000 2.421 196 H HA -0.098 4.565 4.556 0.177 0.000 0.298 196 H C 2.417 177.786 175.328 0.068 0.000 1.087 196 H CA 0.959 57.058 56.048 0.085 0.000 1.330 196 H CB -0.111 29.682 29.762 0.052 0.000 1.388 196 H HN 0.467 nan 8.280 nan 0.000 0.526 197 R N 0.141 120.736 120.500 0.159 0.000 2.152 197 R HA -0.123 4.323 4.340 0.177 0.000 0.232 197 R C 0.644 176.873 176.300 -0.118 0.000 1.117 197 R CA 1.065 57.173 56.100 0.014 0.000 0.981 197 R CB 0.033 30.323 30.300 -0.015 0.000 0.870 197 R HN 0.415 nan 8.270 nan 0.000 0.451 198 Y N 0.538 120.872 120.300 0.057 0.000 2.571 198 Y HA 0.143 4.799 4.550 0.177 0.000 0.275 198 Y C 0.039 175.989 175.900 0.084 0.000 1.179 198 Y CA -0.283 57.851 58.100 0.057 0.000 1.242 198 Y CB 0.106 38.592 38.460 0.043 0.000 1.126 198 Y HN 0.006 nan 8.280 nan 0.000 0.524 199 Q N -0.982 118.928 119.800 0.184 0.000 2.475 199 Q HA -0.271 4.175 4.340 0.177 0.000 0.280 199 Q C -0.339 175.785 176.000 0.206 0.000 1.234 199 Q CA 0.634 56.538 55.803 0.168 0.000 0.873 199 Q CB -1.791 27.023 28.738 0.126 0.000 1.256 199 Q HN 0.468 nan 8.270 nan 0.000 0.475 200 C N 0.363 119.812 119.300 0.248 0.000 2.455 200 C HA 0.701 5.267 4.460 0.177 0.000 0.320 200 C C 0.221 175.381 174.990 0.284 0.000 1.226 200 C CA -0.748 58.413 59.018 0.239 0.000 1.569 200 C CB 0.695 28.559 27.740 0.207 0.000 2.200 200 C HN 0.468 nan 8.230 nan 0.000 0.491 201 L N 4.602 125.977 121.223 0.253 0.000 2.399 201 L HA 0.516 4.962 4.340 0.177 0.000 0.266 201 L C -0.250 176.748 176.870 0.213 0.000 1.114 201 L CA -0.573 54.424 54.840 0.262 0.000 0.804 201 L CB 1.074 43.267 42.059 0.224 0.000 1.146 201 L HN 0.507 nan 8.230 nan 0.000 0.451 202 L N 3.638 124.977 121.223 0.192 0.000 2.298 202 L HA 0.506 4.953 4.340 0.177 0.000 0.284 202 L C -0.939 175.968 176.870 0.063 0.000 1.013 202 L CA -0.341 54.556 54.840 0.095 0.000 0.824 202 L CB 1.428 43.507 42.059 0.033 0.000 1.221 202 L HN 0.413 nan 8.230 nan 0.000 0.418 203 L N 6.609 127.871 121.223 0.064 0.000 2.296 203 L HA 0.714 5.160 4.340 0.177 0.000 0.286 203 L C -1.196 175.604 176.870 -0.117 0.000 1.023 203 L CA -0.188 54.679 54.840 0.046 0.000 0.812 203 L CB 1.722 43.923 42.059 0.236 0.000 1.223 203 L HN 0.399 nan 8.230 nan 0.000 0.421 204 V N 4.373 124.141 119.914 -0.242 0.000 2.495 204 V HA 0.384 4.610 4.120 0.177 0.000 0.298 204 V C -0.656 175.074 176.094 -0.607 0.000 1.031 204 V CA -0.716 61.324 62.300 -0.433 0.000 0.871 204 V CB 1.688 33.269 31.823 -0.403 0.000 0.988 204 V HN 0.764 nan 8.190 nan 0.000 0.432 205 D N 3.277 123.239 120.400 -0.730 0.000 2.313 205 D HA 0.201 4.947 4.640 0.177 0.000 0.239 205 D C 0.554 176.501 176.300 -0.590 0.000 1.142 205 D CA -0.081 53.374 54.000 -0.908 0.000 0.847 205 D CB 1.702 42.173 40.800 -0.548 0.000 1.082 205 D HN 0.610 nan 8.370 nan 0.000 0.480 206 S N 2.184 117.535 115.700 -0.582 0.000 2.711 206 S HA 0.099 4.676 4.470 0.177 0.000 0.247 206 S C 1.501 175.937 174.600 -0.275 0.000 1.079 206 S CA -0.475 57.519 58.200 -0.343 0.000 1.050 206 S CB 0.238 63.238 63.200 -0.334 0.000 0.885 206 S HN 0.242 nan 8.310 nan 0.000 0.498 207 V N 1.593 121.328 119.914 -0.298 0.000 2.287 207 V HA -0.172 4.054 4.120 0.177 0.000 0.248 207 V C 2.797 178.804 176.094 -0.145 0.000 1.053 207 V CA 2.392 64.581 62.300 -0.185 0.000 1.027 207 V CB -0.983 30.703 31.823 -0.229 0.000 0.646 207 V HN 0.779 nan 8.190 nan 0.000 0.447 208 A N -0.646 122.068 122.820 -0.176 0.000 2.238 208 A HA 0.096 4.523 4.320 0.177 0.000 0.210 208 A C 2.193 179.693 177.584 -0.141 0.000 1.179 208 A CA 1.038 53.001 52.037 -0.123 0.000 0.827 208 A CB -0.080 18.861 19.000 -0.098 0.000 0.856 208 A HN 0.641 nan 8.150 nan 0.000 0.488 209 S N -1.285 114.307 115.700 -0.180 0.000 2.564 209 S HA 0.253 4.829 4.470 0.177 0.000 0.231 209 S C 0.391 174.905 174.600 -0.144 0.000 1.067 209 S CA -0.254 57.814 58.200 -0.220 0.000 0.908 209 S CB -0.638 62.334 63.200 -0.378 0.000 0.809 209 S HN 0.306 nan 8.310 nan 0.000 0.491 210 L N 3.436 124.598 121.223 -0.102 0.000 2.540 210 L HA 0.479 4.925 4.340 0.177 0.000 0.276 210 L C 1.343 178.208 176.870 -0.007 0.000 1.212 210 L CA 1.873 56.680 54.840 -0.056 0.000 0.893 210 L CB -0.143 41.886 42.059 -0.050 0.000 1.138 210 L HN 0.645 nan 8.230 nan 0.000 0.491 211 G N 2.751 111.600 108.800 0.081 0.000 2.253 211 G HA2 -0.286 3.780 3.960 0.177 0.000 0.251 211 G HA3 -0.286 3.780 3.960 0.177 0.000 0.251 211 G C 0.784 175.701 174.900 0.028 0.000 0.998 211 G CA 0.441 45.601 45.100 0.100 0.000 0.621 211 G HN 1.322 nan 8.290 nan 0.000 0.524 212 G N -1.198 107.497 108.800 -0.175 0.000 2.759 212 G HA2 0.505 4.572 3.960 0.177 0.000 0.208 212 G HA3 0.505 4.572 3.960 0.177 0.000 0.208 212 G C 0.076 174.850 174.900 -0.210 0.000 1.076 212 G CA 0.933 45.689 45.100 -0.574 0.000 0.789 212 G HN 1.131 nan 8.290 nan 0.000 0.546 213 V N 1.404 121.160 119.914 -0.263 0.000 2.638 213 V HA 0.383 4.609 4.120 0.177 0.000 0.306 213 V C -2.505 173.058 176.094 -0.885 0.000 1.052 213 V CA -1.947 60.077 62.300 -0.460 0.000 0.885 213 V CB 2.570 34.192 31.823 -0.335 0.000 0.999 213 V HN -0.078 nan 8.190 nan 0.000 0.424 214 P HA 0.247 nan 4.420 nan 0.000 0.261 214 P C -0.858 175.864 177.300 -0.964 0.000 1.183 214 P CA 0.647 62.605 63.100 -1.903 0.000 0.761 214 P CB 0.213 31.119 31.700 -1.323 0.000 0.785 215 I N 3.693 123.679 120.570 -0.974 0.000 2.692 215 I HA 0.308 4.584 4.170 0.177 0.000 0.293 215 I C -0.937 174.788 176.117 -0.654 0.000 1.200 215 I CA -0.736 60.191 61.300 -0.622 0.000 1.036 215 I CB 2.231 39.956 38.000 -0.458 0.000 1.258 215 I HN 0.229 nan 8.210 nan 0.000 0.421 216 Y N 5.505 125.728 120.300 -0.128 0.000 2.681 216 Y HA 0.331 4.990 4.550 0.183 0.000 0.347 216 Y C 0.874 176.740 175.900 -0.057 0.000 1.029 216 Y CA -0.661 57.417 58.100 -0.037 0.000 1.279 216 Y CB 1.582 40.035 38.460 -0.013 0.000 1.096 216 Y HN 0.605 nan 8.280 nan 0.000 0.580 217 M N 0.681 120.301 119.600 0.034 0.000 2.073 217 M HA -0.253 4.333 4.480 0.177 0.000 0.258 217 M C 0.820 177.153 176.300 0.055 0.000 1.070 217 M CA 2.303 57.602 55.300 -0.001 0.000 1.103 217 M CB 0.144 32.751 32.600 0.012 0.000 1.321 217 M HN 0.582 nan 8.290 nan 0.000 0.405 218 D N -0.120 120.333 120.400 0.090 0.000 2.097 218 D HA -0.164 4.582 4.640 0.177 0.000 0.197 218 D C 2.068 178.414 176.300 0.077 0.000 0.984 218 D CA 1.338 55.389 54.000 0.085 0.000 0.826 218 D CB -0.456 40.395 40.800 0.085 0.000 0.973 218 D HN 0.548 nan 8.370 nan 0.000 0.460 219 Q N -0.019 119.832 119.800 0.085 0.000 2.224 219 Q HA -0.087 4.360 4.340 0.177 0.000 0.203 219 Q C 1.672 177.691 176.000 0.033 0.000 0.970 219 Q CA 0.794 56.624 55.803 0.045 0.000 0.865 219 Q CB -0.041 28.701 28.738 0.007 0.000 0.922 219 Q HN 0.442 nan 8.270 nan 0.000 0.445 220 Q N -0.826 119.007 119.800 0.054 0.000 2.403 220 Q HA 0.089 4.535 4.340 0.177 0.000 0.203 220 Q C 0.622 176.642 176.000 0.033 0.000 0.932 220 Q CA 0.337 56.159 55.803 0.032 0.000 0.945 220 Q CB 0.675 29.427 28.738 0.024 0.000 1.045 220 Q HN 0.507 nan 8.270 nan 0.000 0.511 221 G N 1.679 110.520 108.800 0.069 0.000 2.176 221 G HA2 -0.277 3.789 3.960 0.177 0.000 0.252 221 G HA3 -0.277 3.789 3.960 0.177 0.000 0.252 221 G C 0.023 175.008 174.900 0.142 0.000 1.024 221 G CA -0.098 45.088 45.100 0.143 0.000 0.755 221 G HN 0.334 nan 8.290 nan 0.000 0.507 222 I N 0.774 121.384 120.570 0.067 0.000 2.416 222 I HA 0.192 4.468 4.170 0.177 0.000 0.288 222 I C 0.992 177.152 176.117 0.071 0.000 1.051 222 I CA -0.505 60.809 61.300 0.025 0.000 1.375 222 I CB 0.797 38.752 38.000 -0.075 0.000 1.407 222 I HN 0.036 nan 8.210 nan 0.000 0.516 223 D N 6.109 126.569 120.400 0.100 0.000 2.201 223 D HA 0.138 4.885 4.640 0.177 0.000 0.209 223 D C 0.224 176.556 176.300 0.053 0.000 0.961 223 D CA 1.324 55.390 54.000 0.110 0.000 0.861 223 D CB 0.592 41.489 40.800 0.163 0.000 0.997 223 D HN 0.265 nan 8.370 nan 0.000 0.486 224 I N 0.195 120.754 120.570 -0.019 0.000 2.582 224 I HA 0.370 4.646 4.170 0.177 0.000 0.292 224 I C -0.565 175.467 176.117 -0.142 0.000 1.066 224 I CA -0.530 60.676 61.300 -0.156 0.000 1.053 224 I CB 2.740 40.563 38.000 -0.295 0.000 1.241 224 I HN -0.233 nan 8.210 nan 0.000 0.421 225 M N 6.236 125.754 119.600 -0.137 0.000 2.421 225 M HA 0.621 5.207 4.480 0.177 0.000 0.287 225 M C -2.060 174.215 176.300 -0.041 0.000 1.183 225 M CA -0.533 54.632 55.300 -0.225 0.000 0.916 225 M CB 2.240 34.577 32.600 -0.439 0.000 1.701 225 M HN 0.619 nan 8.290 nan 0.000 0.470 226 Y N 0.401 120.620 120.300 -0.135 0.000 2.581 226 Y HA 0.922 5.579 4.550 0.179 0.000 0.345 226 Y C -1.009 174.852 175.900 -0.064 0.000 1.036 226 Y CA -0.888 57.210 58.100 -0.002 0.000 1.042 226 Y CB 1.676 40.121 38.460 -0.025 0.000 1.289 226 Y HN 0.684 nan 8.280 nan 0.000 0.471 227 S N 0.572 116.396 115.700 0.208 0.000 2.776 227 S HA 0.851 5.428 4.470 0.177 0.000 0.292 227 S C -1.254 173.440 174.600 0.157 0.000 1.187 227 S CA -0.154 58.102 58.200 0.093 0.000 0.834 227 S CB 1.137 64.367 63.200 0.051 0.000 1.199 227 S HN 1.386 nan 8.310 nan 0.000 0.514 228 S N 0.178 115.930 115.700 0.087 0.000 2.704 228 S HA 0.539 5.115 4.470 0.177 0.000 0.296 228 S C 0.831 175.474 174.600 0.072 0.000 1.138 228 S CA 0.155 58.401 58.200 0.077 0.000 0.875 228 S CB 1.052 64.285 63.200 0.054 0.000 1.151 228 S HN 1.058 nan 8.310 nan 0.000 0.500 229 S N 0.063 115.804 115.700 0.068 0.000 2.436 229 S HA -0.102 4.474 4.470 0.177 0.000 0.228 229 S C 1.534 176.175 174.600 0.069 0.000 1.014 229 S CA 0.728 58.969 58.200 0.069 0.000 0.950 229 S CB -0.553 62.687 63.200 0.066 0.000 0.784 229 S HN 0.844 nan 8.310 nan 0.000 0.504 230 Q N 0.739 120.578 119.800 0.066 0.000 2.280 230 Q HA 0.273 4.719 4.340 0.177 0.000 0.201 230 Q C 0.587 176.630 176.000 0.072 0.000 0.890 230 Q CA -0.059 55.785 55.803 0.069 0.000 0.947 230 Q CB 0.089 28.868 28.738 0.069 0.000 1.081 230 Q HN 0.348 nan 8.270 nan 0.000 0.502 231 K N 0.431 120.870 120.400 0.065 0.000 4.047 231 K HA 0.195 4.621 4.320 0.177 0.000 0.172 231 K C 1.947 178.600 176.600 0.089 0.000 1.146 231 K CA 0.346 56.672 56.287 0.065 0.000 1.760 231 K CB -0.671 31.847 32.500 0.030 0.000 2.442 231 K HN -0.050 nan 8.250 nan 0.000 0.539 232 V N 1.999 121.962 119.914 0.081 0.000 2.469 232 V HA -0.202 4.025 4.120 0.177 0.000 0.251 232 V C 2.357 178.533 176.094 0.137 0.000 1.064 232 V CA 1.457 63.834 62.300 0.129 0.000 1.066 232 V CB -0.517 31.341 31.823 0.058 0.000 0.667 232 V HN 0.250 nan 8.190 nan 0.000 0.461 233 L N 0.178 121.463 121.223 0.104 0.000 2.362 233 L HA -0.034 4.412 4.340 0.177 0.000 0.219 233 L C 1.090 178.015 176.870 0.092 0.000 1.134 233 L CA 1.349 56.249 54.840 0.100 0.000 0.807 233 L CB -1.531 40.581 42.059 0.089 0.000 0.927 233 L HN 0.570 nan 8.230 nan 0.000 0.447 234 N N -2.099 116.658 118.700 0.095 0.000 2.747 234 N HA -0.173 4.674 4.740 0.177 0.000 0.249 234 N C 0.061 175.601 175.510 0.050 0.000 1.107 234 N CA 0.336 53.434 53.050 0.080 0.000 0.707 234 N CB -1.186 37.350 38.487 0.082 0.000 1.054 234 N HN 0.456 nan 8.380 nan 0.000 0.555 235 A N -0.235 122.620 122.820 0.059 0.000 2.288 235 A HA 0.815 5.242 4.320 0.177 0.000 0.328 235 A C -2.443 175.174 177.584 0.056 0.000 1.123 235 A CA -1.531 50.538 52.037 0.053 0.000 0.861 235 A CB 1.005 20.042 19.000 0.061 0.000 1.272 235 A HN -0.069 nan 8.150 nan 0.000 0.490 236 P HA 0.253 nan 4.420 nan 0.000 0.271 236 P C -2.485 174.849 177.300 0.057 0.000 1.218 236 P CA -0.843 62.289 63.100 0.053 0.000 0.780 236 P CB -0.036 31.693 31.700 0.049 0.000 0.901 237 P HA 0.107 nan 4.420 nan 0.000 0.270 237 P C 0.727 178.063 177.300 0.060 0.000 1.223 237 P CA 0.567 63.705 63.100 0.062 0.000 0.785 237 P CB 0.387 32.125 31.700 0.064 0.000 0.923 238 G N 0.569 109.408 108.800 0.065 0.000 2.480 238 G HA2 -0.096 3.970 3.960 0.177 0.000 0.193 238 G HA3 -0.096 3.970 3.960 0.177 0.000 0.193 238 G C 0.007 174.950 174.900 0.072 0.000 1.004 238 G CA 0.169 45.309 45.100 0.065 0.000 0.696 238 G HN 0.694 nan 8.290 nan 0.000 0.478 239 I N -1.368 119.243 120.570 0.068 0.000 2.892 239 I HA 0.926 5.202 4.170 0.177 0.000 0.306 239 I C -0.419 175.729 176.117 0.052 0.000 1.078 239 I CA -1.188 60.151 61.300 0.065 0.000 1.032 239 I CB 2.273 40.318 38.000 0.074 0.000 1.229 239 I HN -0.026 nan 8.210 nan 0.000 0.435 240 S N 3.048 118.768 115.700 0.032 0.000 2.627 240 S HA 0.790 5.366 4.470 0.177 0.000 0.283 240 S C -1.010 173.594 174.600 0.008 0.000 1.127 240 S CA -0.582 57.640 58.200 0.038 0.000 0.863 240 S CB 2.035 65.249 63.200 0.024 0.000 1.121 240 S HN 0.444 nan 8.310 nan 0.000 0.479 241 L N 1.996 123.259 121.223 0.066 0.000 2.341 241 L HA 0.695 5.141 4.340 0.177 0.000 0.278 241 L C -0.581 176.385 176.870 0.160 0.000 1.005 241 L CA -0.143 54.712 54.840 0.024 0.000 0.818 241 L CB 1.292 43.392 42.059 0.068 0.000 1.259 241 L HN 0.633 nan 8.230 nan 0.000 0.418 242 I N 0.984 121.573 120.570 0.031 0.000 2.802 242 I HA 0.680 4.956 4.170 0.177 0.000 0.298 242 I C -1.132 175.044 176.117 0.098 0.000 1.176 242 I CA -0.049 61.344 61.300 0.155 0.000 1.025 242 I CB 2.264 40.335 38.000 0.118 0.000 1.243 242 I HN 0.579 nan 8.210 nan 0.000 0.424 243 S N 5.390 121.212 115.700 0.203 0.000 2.575 243 S HA 0.706 5.282 4.470 0.177 0.000 0.278 243 S C -1.667 173.005 174.600 0.121 0.000 1.139 243 S CA -0.336 57.982 58.200 0.196 0.000 0.954 243 S CB 0.883 64.241 63.200 0.262 0.000 1.054 243 S HN 0.361 nan 8.310 nan 0.000 0.483 244 F N 4.283 124.289 119.950 0.093 0.000 2.507 244 F HA 0.465 5.099 4.527 0.179 0.000 0.325 244 F C 0.596 176.443 175.800 0.078 0.000 1.116 244 F CA -0.940 57.116 58.000 0.094 0.000 0.930 244 F CB 1.588 40.638 39.000 0.084 0.000 1.146 244 F HN 0.677 nan 8.300 nan 0.000 0.447 245 N N 0.694 119.541 118.700 0.245 0.000 2.379 245 N HA 0.087 4.933 4.740 0.177 0.000 0.260 245 N C 0.369 175.969 175.510 0.149 0.000 1.254 245 N CA -0.323 52.822 53.050 0.158 0.000 0.958 245 N CB 0.461 39.010 38.487 0.104 0.000 1.208 245 N HN 0.461 nan 8.380 nan 0.000 0.532 246 D N -0.597 119.852 120.400 0.082 0.000 2.178 246 D HA -0.127 4.620 4.640 0.177 0.000 0.201 246 D C 1.343 177.686 176.300 0.071 0.000 0.980 246 D CA 1.214 55.246 54.000 0.054 0.000 0.842 246 D CB 0.000 40.802 40.800 0.003 0.000 0.948 246 D HN 0.541 nan 8.370 nan 0.000 0.472 247 K N 1.228 121.654 120.400 0.044 0.000 2.063 247 K HA -0.047 4.379 4.320 0.177 0.000 0.208 247 K C 1.798 178.515 176.600 0.195 0.000 1.048 247 K CA 1.387 57.705 56.287 0.052 0.000 0.928 247 K CB -0.521 31.952 32.500 -0.045 0.000 0.713 247 K HN 0.025 nan 8.250 nan 0.000 0.442 248 A N 0.539 123.485 122.820 0.211 0.000 1.898 248 A HA -0.150 4.276 4.320 0.177 0.000 0.216 248 A C 2.118 179.882 177.584 0.299 0.000 1.181 248 A CA 1.791 54.005 52.037 0.295 0.000 0.620 248 A CB -0.504 18.725 19.000 0.382 0.000 0.819 248 A HN 0.380 nan 8.150 nan 0.000 0.442 249 K N -1.568 118.978 120.400 0.244 0.000 2.097 249 K HA -0.213 4.213 4.320 0.177 0.000 0.206 249 K C 1.892 178.640 176.600 0.246 0.000 1.049 249 K CA 1.735 58.130 56.287 0.181 0.000 0.933 249 K CB -0.391 32.155 32.500 0.076 0.000 0.717 249 K HN 0.554 nan 8.250 nan 0.000 0.442 250 Y N 1.597 121.942 120.300 0.074 0.000 2.165 250 Y HA -0.302 4.354 4.550 0.176 0.000 0.286 250 Y C 2.145 178.120 175.900 0.124 0.000 1.155 250 Y CA 2.231 60.377 58.100 0.075 0.000 1.164 250 Y CB -0.154 38.328 38.460 0.035 0.000 0.978 250 Y HN -0.008 nan 8.280 nan 0.000 0.513 251 K N 0.166 120.690 120.400 0.206 0.000 2.057 251 K HA -0.127 4.299 4.320 0.177 0.000 0.207 251 K C 1.827 178.461 176.600 0.057 0.000 1.049 251 K CA 2.021 58.360 56.287 0.086 0.000 0.931 251 K CB -0.824 31.780 32.500 0.172 0.000 0.714 251 K HN 0.286 nan 8.250 nan 0.000 0.440 252 V N 0.203 120.189 119.914 0.120 0.000 2.343 252 V HA -0.229 3.997 4.120 0.177 0.000 0.247 252 V C 1.892 177.988 176.094 0.003 0.000 1.051 252 V CA 1.812 64.148 62.300 0.060 0.000 1.036 252 V CB -0.687 31.161 31.823 0.042 0.000 0.654 252 V HN 0.273 nan 8.190 nan 0.000 0.451 253 Y N 0.309 120.572 120.300 -0.063 0.000 2.509 253 Y HA -0.056 4.599 4.550 0.176 0.000 0.293 253 Y C 2.595 178.426 175.900 -0.115 0.000 1.133 253 Y CA 1.040 59.094 58.100 -0.076 0.000 1.283 253 Y CB -0.312 38.118 38.460 -0.050 0.000 1.001 253 Y HN 0.178 nan 8.280 nan 0.000 0.555 254 S N -0.495 115.170 115.700 -0.059 0.000 2.562 254 S HA 0.049 4.625 4.470 0.177 0.000 0.221 254 S C 0.761 175.313 174.600 -0.080 0.000 0.975 254 S CA -0.105 58.014 58.200 -0.135 0.000 0.918 254 S CB -0.189 62.843 63.200 -0.281 0.000 0.772 254 S HN 0.269 nan 8.310 nan 0.000 0.531 255 R N 1.619 122.080 120.500 -0.065 0.000 2.679 255 R HA 0.111 4.557 4.340 0.177 0.000 0.268 255 R C 1.077 177.350 176.300 -0.046 0.000 1.044 255 R CA 0.299 56.368 56.100 -0.051 0.000 1.105 255 R CB 0.387 30.653 30.300 -0.057 0.000 0.989 255 R HN 0.207 nan 8.270 nan 0.000 0.447 256 K N 0.348 120.728 120.400 -0.032 0.000 2.167 256 K HA -0.038 4.388 4.320 0.177 0.000 0.203 256 K C 0.777 177.362 176.600 -0.026 0.000 1.052 256 K CA 1.205 57.478 56.287 -0.024 0.000 0.956 256 K CB 0.258 32.749 32.500 -0.015 0.000 0.735 256 K HN 0.714 nan 8.250 nan 0.000 0.451 257 T N -1.290 113.246 114.554 -0.030 0.000 2.916 257 T HA 0.368 4.824 4.350 0.177 0.000 0.292 257 T C -0.632 174.047 174.700 -0.036 0.000 1.055 257 T CA -1.161 60.922 62.100 -0.029 0.000 1.009 257 T CB 2.150 71.002 68.868 -0.028 0.000 1.118 257 T HN -0.166 nan 8.240 nan 0.000 0.497 258 K N 2.154 122.539 120.400 -0.026 0.000 2.355 258 K HA 0.310 4.736 4.320 0.177 0.000 0.270 258 K C -2.028 174.555 176.600 -0.028 0.000 1.003 258 K CA -1.325 54.950 56.287 -0.019 0.000 0.957 258 K CB 0.132 32.644 32.500 0.020 0.000 0.939 258 K HN 0.520 nan 8.250 nan 0.000 0.482 259 P HA -0.071 nan 4.420 nan 0.000 0.272 259 P C 0.945 178.203 177.300 -0.070 0.000 1.230 259 P CA -0.196 62.882 63.100 -0.037 0.000 0.788 259 P CB 0.629 32.341 31.700 0.019 0.000 0.949 260 V N -1.150 118.648 119.914 -0.193 0.000 2.594 260 V HA -0.067 4.159 4.120 0.177 0.000 0.253 260 V C 1.094 177.106 176.094 -0.136 0.000 1.069 260 V CA 1.562 63.718 62.300 -0.239 0.000 1.082 260 V CB -1.094 30.457 31.823 -0.453 0.000 0.680 260 V HN 0.605 nan 8.190 nan 0.000 0.469 261 S N -1.028 114.646 115.700 -0.043 0.000 2.449 261 S HA 0.500 5.076 4.470 0.177 0.000 0.310 261 S C 0.014 174.718 174.600 0.172 0.000 1.096 261 S CA -0.679 57.599 58.200 0.130 0.000 1.095 261 S CB 1.237 64.628 63.200 0.320 0.000 1.007 261 S HN 0.377 nan 8.310 nan 0.000 0.474 262 F N 5.647 125.611 119.950 0.023 0.000 2.113 262 F HA -0.006 4.628 4.527 0.177 0.000 0.297 262 F C 1.721 177.586 175.800 0.108 0.000 1.103 262 F CA 1.611 59.588 58.000 -0.039 0.000 1.248 262 F CB -0.469 38.455 39.000 -0.127 0.000 0.999 262 F HN 0.881 nan 8.300 nan 0.000 0.475 263 Y N 1.351 121.777 120.300 0.209 0.000 2.069 263 Y HA -0.317 4.339 4.550 0.176 0.000 0.278 263 Y C 2.523 178.520 175.900 0.162 0.000 1.175 263 Y CA 2.514 60.698 58.100 0.139 0.000 1.134 263 Y CB -0.961 37.524 38.460 0.041 0.000 0.965 263 Y HN 0.180 nan 8.280 nan 0.000 0.498 264 T N -2.185 112.476 114.554 0.178 0.000 3.145 264 T HA 0.086 4.543 4.350 0.177 0.000 0.255 264 T C 0.167 174.895 174.700 0.046 0.000 1.039 264 T CA 0.016 62.153 62.100 0.062 0.000 0.928 264 T CB -0.392 68.544 68.868 0.115 0.000 1.029 264 T HN 0.208 nan 8.240 nan 0.000 0.554 265 D N 1.357 121.764 120.400 0.012 0.000 2.401 265 D HA 0.059 4.806 4.640 0.177 0.000 0.254 265 D C 0.914 177.180 176.300 -0.056 0.000 1.192 265 D CA -0.533 53.459 54.000 -0.014 0.000 0.885 265 D CB 0.790 41.559 40.800 -0.051 0.000 1.147 265 D HN 0.109 nan 8.370 nan 0.000 0.478 266 I N 3.706 124.213 120.570 -0.106 0.000 2.676 266 I HA -0.203 4.073 4.170 0.177 0.000 0.259 266 I C 2.391 178.411 176.117 -0.162 0.000 1.194 266 I CA 1.292 62.473 61.300 -0.198 0.000 1.473 266 I CB -0.230 37.496 38.000 -0.457 0.000 1.096 266 I HN 0.625 nan 8.210 nan 0.000 0.443 267 T N -2.484 111.989 114.554 -0.135 0.000 2.867 267 T HA -0.206 4.250 4.350 0.177 0.000 0.268 267 T C 1.904 176.445 174.700 -0.265 0.000 1.057 267 T CA 1.365 63.364 62.100 -0.168 0.000 1.136 267 T CB -0.730 67.986 68.868 -0.253 0.000 0.874 267 T HN 0.343 nan 8.240 nan 0.000 0.466 268 Y N 1.298 121.424 120.300 -0.290 0.000 2.206 268 Y HA 0.327 4.983 4.550 0.176 0.000 0.292 268 Y C 2.457 178.102 175.900 -0.424 0.000 1.123 268 Y CA 0.494 58.348 58.100 -0.410 0.000 1.142 268 Y CB -0.407 37.648 38.460 -0.675 0.000 1.006 268 Y HN 0.111 nan 8.280 nan 0.000 0.518 269 L N -0.745 120.344 121.223 -0.223 0.000 2.079 269 L HA -0.260 4.186 4.340 0.177 0.000 0.210 269 L C 2.639 179.543 176.870 0.057 0.000 1.081 269 L CA 1.113 55.908 54.840 -0.076 0.000 0.752 269 L CB -0.862 41.164 42.059 -0.054 0.000 0.896 269 L HN 0.235 nan 8.230 nan 0.000 0.433 270 A N 0.247 123.055 122.820 -0.021 0.000 1.908 270 A HA -0.229 4.197 4.320 0.177 0.000 0.218 270 A C 2.348 179.957 177.584 0.041 0.000 1.181 270 A CA 1.794 53.842 52.037 0.018 0.000 0.627 270 A CB -0.315 18.670 19.000 -0.026 0.000 0.818 270 A HN 0.348 nan 8.150 nan 0.000 0.445 271 K N -0.991 119.393 120.400 -0.026 0.000 2.031 271 K HA -0.046 4.380 4.320 0.177 0.000 0.205 271 K C 1.939 178.536 176.600 -0.003 0.000 1.049 271 K CA 1.178 57.445 56.287 -0.033 0.000 0.939 271 K CB -0.395 32.047 32.500 -0.096 0.000 0.717 271 K HN 0.362 nan 8.250 nan 0.000 0.438 272 L N 0.152 121.380 121.223 0.009 0.000 2.013 272 L HA -0.169 4.277 4.340 0.177 0.000 0.212 272 L C 1.376 178.176 176.870 -0.118 0.000 1.073 272 L CA 1.816 56.646 54.840 -0.017 0.000 0.753 272 L CB -0.436 41.654 42.059 0.050 0.000 0.890 272 L HN 0.252 nan 8.230 nan 0.000 0.432 273 W N -0.018 121.263 121.300 -0.030 0.000 3.345 273 W HA 0.368 5.135 4.660 0.179 0.000 0.282 273 W C 1.584 178.092 176.519 -0.018 0.000 1.302 273 W CA 0.668 58.002 57.345 -0.018 0.000 1.724 273 W CB -0.356 29.097 29.460 -0.013 0.000 1.104 273 W HN 0.399 nan 8.180 nan 0.000 0.694 274 G N -0.497 108.356 108.800 0.087 0.000 2.221 274 G HA2 -0.345 3.722 3.960 0.177 0.000 0.265 274 G HA3 -0.345 3.722 3.960 0.177 0.000 0.265 274 G C 0.527 175.469 174.900 0.069 0.000 1.041 274 G CA 0.300 45.429 45.100 0.049 0.000 0.807 274 G HN 0.346 nan 8.290 nan 0.000 0.502 275 C N -0.243 119.108 119.300 0.085 0.000 2.626 275 C HA 0.304 4.870 4.460 0.177 0.000 0.266 275 C C 1.302 176.308 174.990 0.025 0.000 1.317 275 C CA 0.362 59.418 59.018 0.063 0.000 1.716 275 C CB -0.411 27.371 27.740 0.069 0.000 1.819 275 C HN 0.611 nan 8.230 nan 0.000 0.578 276 E N 0.715 120.923 120.200 0.013 0.000 3.846 276 E HA 0.419 4.875 4.350 0.177 0.000 0.216 276 E C 0.868 177.463 176.600 -0.008 0.000 1.092 276 E CA 0.211 56.607 56.400 -0.006 0.000 1.370 276 E CB 0.471 30.161 29.700 -0.016 0.000 1.227 276 E HN 0.518 nan 8.360 nan 0.000 0.442 277 G N 1.322 110.121 108.800 -0.001 0.000 2.542 277 G HA2 -0.453 3.613 3.960 0.177 0.000 0.235 277 G HA3 -0.453 3.613 3.960 0.177 0.000 0.235 277 G C 0.777 175.674 174.900 -0.004 0.000 1.286 277 G CA 0.101 45.199 45.100 -0.003 0.000 0.904 277 G HN 0.395 nan 8.290 nan 0.000 0.577 278 E N -1.228 118.968 120.200 -0.008 0.000 2.028 278 E HA 0.214 4.670 4.350 0.177 0.000 0.191 278 E C 1.832 178.422 176.600 -0.016 0.000 0.988 278 E CA 2.078 58.471 56.400 -0.011 0.000 0.799 278 E CB -0.855 28.839 29.700 -0.011 0.000 0.755 278 E HN 1.370 nan 8.360 nan 0.000 0.447 279 T N 2.218 116.763 114.554 -0.016 0.000 2.851 279 T HA 0.413 4.869 4.350 0.177 0.000 0.298 279 T C 0.293 174.979 174.700 -0.022 0.000 0.977 279 T CA -0.622 61.466 62.100 -0.019 0.000 1.126 279 T CB 0.851 69.710 68.868 -0.015 0.000 0.916 279 T HN 0.205 nan 8.240 nan 0.000 0.529 280 R N 1.678 122.162 120.500 -0.026 0.000 2.527 280 R HA 0.778 5.224 4.340 0.177 0.000 0.243 280 R C -0.508 175.787 176.300 -0.009 0.000 1.206 280 R CA -0.711 55.373 56.100 -0.027 0.000 1.134 280 R CB 0.501 30.773 30.300 -0.046 0.000 1.347 280 R HN 0.391 nan 8.270 nan 0.000 0.580 281 V N 1.048 120.970 119.914 0.012 0.000 2.925 281 V HA 0.329 4.556 4.120 0.177 0.000 0.311 281 V C -0.367 175.800 176.094 0.123 0.000 1.104 281 V CA -0.955 61.386 62.300 0.067 0.000 0.954 281 V CB 2.241 34.107 31.823 0.071 0.000 1.022 281 V HN 0.454 nan 8.190 nan 0.000 0.427 282 I N 4.124 124.788 120.570 0.157 0.000 2.471 282 I HA 0.337 4.614 4.170 0.177 0.000 0.286 282 I C 0.701 177.018 176.117 0.334 0.000 1.079 282 I CA 0.690 62.100 61.300 0.183 0.000 1.398 282 I CB 0.018 38.102 38.000 0.139 0.000 1.403 282 I HN 0.793 nan 8.210 nan 0.000 0.530 283 H N 5.145 124.342 119.070 0.212 0.000 5.287 283 H HA 0.301 4.963 4.556 0.177 0.000 0.087 283 H C -0.503 175.019 175.328 0.324 0.000 1.311 283 H CA -0.204 56.031 56.048 0.312 0.000 0.349 283 H CB 0.771 30.715 29.762 0.303 0.000 1.660 283 H HN 0.687 nan 8.280 nan 0.000 0.106 284 H N 0.604 119.725 119.070 0.084 0.000 2.693 284 H HA 0.356 5.017 4.556 0.176 0.000 0.348 284 H C -0.923 174.449 175.328 0.074 0.000 1.222 284 H CA -0.502 55.583 56.048 0.062 0.000 1.270 284 H CB 0.872 30.701 29.762 0.112 0.000 1.798 284 H HN 0.175 nan 8.280 nan 0.000 0.592 285 T N 2.577 117.071 114.554 -0.100 0.000 2.729 285 T HA 0.184 4.640 4.350 0.177 0.000 0.296 285 T C 0.356 174.893 174.700 -0.272 0.000 0.928 285 T CA -0.390 61.410 62.100 -0.500 0.000 1.045 285 T CB -0.110 68.478 68.868 -0.467 0.000 0.902 285 T HN 0.687 nan 8.240 nan 0.000 0.500 286 T N 2.150 116.505 114.554 -0.331 0.000 2.860 286 T HA 0.299 4.755 4.350 0.177 0.000 0.299 286 T C -2.396 172.295 174.700 -0.015 0.000 1.045 286 T CA -1.718 60.327 62.100 -0.091 0.000 1.071 286 T CB 0.415 69.243 68.868 -0.067 0.000 0.985 286 T HN 0.239 nan 8.240 nan 0.000 0.537 287 P HA 0.242 nan 4.420 nan 0.000 0.247 287 P C 1.095 178.357 177.300 -0.064 0.000 1.756 287 P CA -0.413 62.700 63.100 0.021 0.000 1.117 287 P CB 0.278 32.025 31.700 0.078 0.000 1.869 288 V N 3.181 123.007 119.914 -0.146 0.000 2.282 288 V HA -0.280 3.947 4.120 0.177 0.000 0.249 288 V C 2.797 178.488 176.094 -0.671 0.000 1.057 288 V CA 3.085 65.182 62.300 -0.338 0.000 1.032 288 V CB -1.756 29.893 31.823 -0.290 0.000 0.645 288 V HN 0.482 nan 8.190 nan 0.000 0.447 289 T N -3.231 111.034 114.554 -0.482 0.000 2.867 289 T HA -0.178 4.278 4.350 0.177 0.000 0.268 289 T C 2.008 176.614 174.700 -0.156 0.000 1.057 289 T CA 1.653 63.511 62.100 -0.403 0.000 1.136 289 T CB -0.381 68.425 68.868 -0.103 0.000 0.874 289 T HN 0.367 nan 8.240 nan 0.000 0.466 290 S N 0.724 116.372 115.700 -0.087 0.000 2.383 290 S HA 0.106 4.682 4.470 0.177 0.000 0.227 290 S C 1.969 176.590 174.600 0.034 0.000 1.026 290 S CA 0.660 58.864 58.200 0.006 0.000 0.981 290 S CB -0.617 62.603 63.200 0.033 0.000 0.818 290 S HN 0.562 nan 8.310 nan 0.000 0.472 291 L N 0.116 121.337 121.223 -0.004 0.000 2.046 291 L HA -0.114 4.332 4.340 0.177 0.000 0.208 291 L C 2.339 179.305 176.870 0.161 0.000 1.077 291 L CA 1.284 56.173 54.840 0.081 0.000 0.747 291 L CB -0.843 41.264 42.059 0.079 0.000 0.896 291 L HN 0.352 nan 8.230 nan 0.000 0.432 292 Y N -0.493 119.844 120.300 0.063 0.000 2.128 292 Y HA -0.261 4.394 4.550 0.176 0.000 0.284 292 Y C 2.837 178.762 175.900 0.041 0.000 1.154 292 Y CA 0.584 58.711 58.100 0.045 0.000 1.149 292 Y CB -1.577 36.903 38.460 0.033 0.000 0.976 292 Y HN 0.224 nan 8.280 nan 0.000 0.505 293 C N -0.745 118.681 119.300 0.211 0.000 2.429 293 C HA -0.148 4.418 4.460 0.177 0.000 0.277 293 C C 2.849 177.900 174.990 0.101 0.000 1.262 293 C CA 0.545 59.639 59.018 0.125 0.000 1.733 293 C CB -1.438 26.358 27.740 0.094 0.000 2.010 293 C HN 0.533 nan 8.230 nan 0.000 0.483 294 L N 1.396 122.682 121.223 0.106 0.000 2.046 294 L HA -0.090 4.356 4.340 0.177 0.000 0.208 294 L C 2.725 179.652 176.870 0.096 0.000 1.077 294 L CA 1.771 56.668 54.840 0.095 0.000 0.747 294 L CB -0.885 41.232 42.059 0.096 0.000 0.896 294 L HN 0.220 nan 8.230 nan 0.000 0.432 295 R N -0.101 120.469 120.500 0.117 0.000 2.083 295 R HA -0.175 4.271 4.340 0.177 0.000 0.237 295 R C 2.013 178.356 176.300 0.072 0.000 1.137 295 R CA 1.819 57.980 56.100 0.102 0.000 0.951 295 R CB -0.382 29.991 30.300 0.122 0.000 0.851 295 R HN 0.482 nan 8.270 nan 0.000 0.434 296 E N 0.089 120.330 120.200 0.069 0.000 2.072 296 E HA -0.120 4.336 4.350 0.177 0.000 0.191 296 E C 1.871 178.494 176.600 0.039 0.000 0.985 296 E CA 1.232 57.657 56.400 0.041 0.000 0.801 296 E CB -0.437 29.281 29.700 0.030 0.000 0.750 296 E HN 0.276 nan 8.360 nan 0.000 0.452 297 S N 0.593 116.323 115.700 0.050 0.000 2.370 297 S HA -0.112 4.464 4.470 0.177 0.000 0.226 297 S C 2.126 176.766 174.600 0.067 0.000 1.033 297 S CA 0.816 59.048 58.200 0.055 0.000 1.011 297 S CB -0.173 63.065 63.200 0.063 0.000 0.852 297 S HN 0.169 nan 8.310 nan 0.000 0.457 298 L N 1.043 122.309 121.223 0.071 0.000 2.093 298 L HA -0.016 4.430 4.340 0.177 0.000 0.208 298 L C 3.012 179.921 176.870 0.066 0.000 1.085 298 L CA 1.083 55.972 54.840 0.083 0.000 0.755 298 L CB -0.728 41.379 42.059 0.080 0.000 0.904 298 L HN 0.434 nan 8.230 nan 0.000 0.435 299 A N 0.302 123.146 122.820 0.040 0.000 1.908 299 A HA -0.195 4.231 4.320 0.177 0.000 0.218 299 A C 2.255 179.846 177.584 0.011 0.000 1.181 299 A CA 1.566 53.611 52.037 0.012 0.000 0.627 299 A CB -0.728 18.276 19.000 0.007 0.000 0.818 299 A HN 0.360 nan 8.150 nan 0.000 0.445 300 L N -0.728 120.512 121.223 0.028 0.000 2.046 300 L HA -0.185 4.261 4.340 0.177 0.000 0.208 300 L C 2.494 179.392 176.870 0.046 0.000 1.077 300 L CA 1.365 56.225 54.840 0.034 0.000 0.747 300 L CB -0.505 41.579 42.059 0.042 0.000 0.896 300 L HN 0.379 nan 8.230 nan 0.000 0.432 301 I N -0.227 120.388 120.570 0.073 0.000 2.226 301 I HA -0.270 4.007 4.170 0.177 0.000 0.245 301 I C 2.786 178.973 176.117 0.116 0.000 1.100 301 I CA 1.120 62.483 61.300 0.105 0.000 1.374 301 I CB -0.464 37.621 38.000 0.141 0.000 1.057 301 I HN 0.197 nan 8.210 nan 0.000 0.413 302 A N 0.193 123.043 122.820 0.049 0.000 1.933 302 A HA -0.261 4.165 4.320 0.177 0.000 0.218 302 A C 2.345 179.835 177.584 -0.156 0.000 1.175 302 A CA 1.875 53.800 52.037 -0.186 0.000 0.628 302 A CB -0.600 18.240 19.000 -0.265 0.000 0.814 302 A HN 0.512 nan 8.150 nan 0.000 0.444 303 E N -0.301 119.857 120.200 -0.070 0.000 2.047 303 E HA -0.245 4.212 4.350 0.177 0.000 0.191 303 E C 2.152 178.732 176.600 -0.033 0.000 0.987 303 E CA 1.423 57.793 56.400 -0.051 0.000 0.799 303 E CB -0.173 29.514 29.700 -0.023 0.000 0.752 303 E HN 0.776 nan 8.360 nan 0.000 0.449 304 Q N -0.394 119.401 119.800 -0.009 0.000 2.123 304 Q HA 0.064 4.510 4.340 0.177 0.000 0.199 304 Q C 0.632 176.622 176.000 -0.016 0.000 0.966 304 Q CA 0.671 56.472 55.803 -0.003 0.000 0.845 304 Q CB 0.200 28.946 28.738 0.013 0.000 0.907 304 Q HN 0.375 nan 8.270 nan 0.000 0.439 305 G N -0.189 108.610 108.800 -0.002 0.000 2.777 305 G HA2 -0.225 3.841 3.960 0.177 0.000 0.686 305 G HA3 -0.225 3.841 3.960 0.177 0.000 0.686 305 G C 0.034 174.868 174.900 -0.110 0.000 1.177 305 G CA -0.472 44.638 45.100 0.016 0.000 0.775 305 G HN 0.194 nan 8.290 nan 0.000 0.613 306 L N 0.871 121.956 121.223 -0.230 0.000 2.079 306 L HA -0.105 4.341 4.340 0.177 0.000 0.210 306 L C 2.883 179.040 176.870 -1.187 0.000 1.081 306 L CA 1.913 56.225 54.840 -0.880 0.000 0.752 306 L CB -0.281 41.013 42.059 -1.275 0.000 0.896 306 L HN 0.719 nan 8.230 nan 0.000 0.433 307 E N 0.068 119.873 120.200 -0.659 0.000 2.051 307 E HA -0.190 4.266 4.350 0.177 0.000 0.192 307 E C 1.949 178.486 176.600 -0.105 0.000 0.991 307 E CA 1.088 57.323 56.400 -0.276 0.000 0.799 307 E CB -0.363 29.303 29.700 -0.056 0.000 0.748 307 E HN 0.512 nan 8.360 nan 0.000 0.449 308 N N 0.614 119.251 118.700 -0.105 0.000 2.188 308 N HA -0.123 4.723 4.740 0.177 0.000 0.184 308 N C 1.987 177.498 175.510 0.002 0.000 1.018 308 N CA 0.648 53.683 53.050 -0.025 0.000 0.858 308 N CB -0.736 37.738 38.487 -0.021 0.000 0.989 308 N HN 0.161 nan 8.380 nan 0.000 0.426 309 C N 0.299 119.561 119.300 -0.063 0.000 2.429 309 C HA -0.085 4.481 4.460 0.177 0.000 0.277 309 C C 2.384 177.549 174.990 0.292 0.000 1.262 309 C CA 0.352 59.411 59.018 0.069 0.000 1.733 309 C CB -1.340 26.390 27.740 -0.016 0.000 2.010 309 C HN 0.524 nan 8.230 nan 0.000 0.483 310 W N 0.724 122.090 121.300 0.111 0.000 2.358 310 W HA -0.022 4.730 4.660 0.152 0.000 0.303 310 W C 2.711 179.285 176.519 0.092 0.000 1.208 310 W CA 1.030 58.419 57.345 0.074 0.000 1.274 310 W CB -1.418 28.048 29.460 0.009 0.000 1.138 310 W HN 0.412 nan 8.180 nan 0.000 0.515 311 R N 1.309 121.979 120.500 0.282 0.000 2.075 311 R HA -0.202 4.244 4.340 0.177 0.000 0.232 311 R C 2.416 178.788 176.300 0.119 0.000 1.126 311 R CA 2.336 58.536 56.100 0.167 0.000 0.963 311 R CB -0.207 30.161 30.300 0.112 0.000 0.858 311 R HN 0.089 nan 8.270 nan 0.000 0.435 312 R N -0.925 119.636 120.500 0.101 0.000 2.096 312 R HA -0.097 4.350 4.340 0.177 0.000 0.235 312 R C 1.732 178.010 176.300 -0.038 0.000 1.127 312 R CA 2.092 58.193 56.100 0.003 0.000 0.968 312 R CB -1.097 29.172 30.300 -0.053 0.000 0.861 312 R HN 0.385 nan 8.270 nan 0.000 0.440 313 H N 0.092 119.199 119.070 0.062 0.000 2.357 313 H HA 0.090 4.657 4.556 0.018 0.000 0.301 313 H C 2.027 177.361 175.328 0.010 0.000 1.082 313 H CA 1.766 57.840 56.048 0.043 0.000 1.342 313 H CB -0.081 29.721 29.762 0.066 0.000 1.389 313 H HN 0.066 nan 8.280 nan 0.000 0.511 314 R N 1.303 121.884 120.500 0.136 0.000 2.083 314 R HA -0.180 4.267 4.340 0.177 0.000 0.237 314 R C 2.070 178.376 176.300 0.011 0.000 1.137 314 R CA 1.913 58.042 56.100 0.048 0.000 0.951 314 R CB -0.224 30.109 30.300 0.055 0.000 0.851 314 R HN 0.516 nan 8.270 nan 0.000 0.434 315 E N -0.437 119.776 120.200 0.021 0.000 2.051 315 E HA -0.151 4.305 4.350 0.177 0.000 0.192 315 E C 1.825 178.431 176.600 0.010 0.000 0.991 315 E CA 1.240 57.644 56.400 0.007 0.000 0.799 315 E CB -0.110 29.588 29.700 -0.003 0.000 0.748 315 E HN 0.412 nan 8.360 nan 0.000 0.449 316 A N 0.223 123.039 122.820 -0.006 0.000 1.877 316 A HA -0.177 4.249 4.320 0.177 0.000 0.216 316 A C 2.411 180.012 177.584 0.029 0.000 1.186 316 A CA 2.110 54.154 52.037 0.011 0.000 0.620 316 A CB -1.031 17.943 19.000 -0.044 0.000 0.822 316 A HN 0.346 nan 8.150 nan 0.000 0.443 317 T N 0.282 114.813 114.554 -0.040 0.000 2.788 317 T HA 0.003 4.459 4.350 0.177 0.000 0.268 317 T C 2.194 176.724 174.700 -0.284 0.000 1.044 317 T CA 1.478 63.466 62.100 -0.186 0.000 1.139 317 T CB -0.435 68.283 68.868 -0.249 0.000 0.867 317 T HN 0.598 nan 8.240 nan 0.000 0.454 318 A N 0.970 123.710 122.820 -0.134 0.000 1.933 318 A HA -0.184 4.242 4.320 0.177 0.000 0.218 318 A C 2.047 179.678 177.584 0.079 0.000 1.175 318 A CA 2.110 54.120 52.037 -0.045 0.000 0.628 318 A CB -0.860 18.139 19.000 -0.001 0.000 0.814 318 A HN 0.598 nan 8.150 nan 0.000 0.444 319 H N -0.784 118.292 119.070 0.009 0.000 2.357 319 H HA -0.042 4.612 4.556 0.163 0.000 0.301 319 H C 1.776 177.200 175.328 0.160 0.000 1.082 319 H CA 1.652 57.737 56.048 0.063 0.000 1.342 319 H CB -0.229 29.573 29.762 0.066 0.000 1.389 319 H HN 0.323 nan 8.280 nan 0.000 0.511 320 L N -0.003 121.307 121.223 0.145 0.000 2.017 320 L HA -0.180 4.266 4.340 0.177 0.000 0.208 320 L C 2.025 179.072 176.870 0.296 0.000 1.073 320 L CA 1.970 56.916 54.840 0.177 0.000 0.745 320 L CB -0.858 41.318 42.059 0.194 0.000 0.894 320 L HN 0.461 nan 8.230 nan 0.000 0.432 321 H N -1.560 117.605 119.070 0.159 0.000 2.387 321 H HA -0.171 4.506 4.556 0.202 0.000 0.299 321 H C 2.266 177.713 175.328 0.199 0.000 1.090 321 H CA 1.117 57.340 56.048 0.290 0.000 1.332 321 H CB 0.114 30.005 29.762 0.214 0.000 1.386 321 H HN 0.234 nan 8.280 nan 0.000 0.516 322 K N 0.604 121.109 120.400 0.174 0.000 2.026 322 K HA -0.158 4.268 4.320 0.177 0.000 0.208 322 K C 1.977 178.534 176.600 -0.071 0.000 1.048 322 K CA 1.402 57.694 56.287 0.009 0.000 0.929 322 K CB -0.625 31.820 32.500 -0.092 0.000 0.713 322 K HN 0.531 nan 8.250 nan 0.000 0.439 323 H N 0.297 119.313 119.070 -0.090 0.000 2.353 323 H HA 0.014 4.672 4.556 0.170 0.000 0.300 323 H C 2.266 177.546 175.328 -0.080 0.000 1.090 323 H CA 2.020 58.001 56.048 -0.112 0.000 1.327 323 H CB -0.249 29.412 29.762 -0.169 0.000 1.383 323 H HN 0.221 nan 8.280 nan 0.000 0.508 324 L N 0.315 121.577 121.223 0.066 0.000 2.046 324 L HA -0.238 4.208 4.340 0.177 0.000 0.208 324 L C 2.954 179.754 176.870 -0.116 0.000 1.077 324 L CA 1.598 56.387 54.840 -0.086 0.000 0.747 324 L CB -0.597 41.324 42.059 -0.229 0.000 0.896 324 L HN 0.195 nan 8.230 nan 0.000 0.432 325 Q N 0.115 119.904 119.800 -0.019 0.000 2.119 325 Q HA -0.216 4.230 4.340 0.177 0.000 0.201 325 Q C 2.004 177.997 176.000 -0.013 0.000 0.972 325 Q CA 1.787 57.596 55.803 0.010 0.000 0.847 325 Q CB -0.214 28.591 28.738 0.112 0.000 0.903 325 Q HN 0.637 nan 8.270 nan 0.000 0.433 326 E N 0.347 120.538 120.200 -0.015 0.000 2.150 326 E HA -0.130 4.327 4.350 0.177 0.000 0.193 326 E C 2.017 178.605 176.600 -0.019 0.000 0.985 326 E CA 1.567 57.955 56.400 -0.020 0.000 0.814 326 E CB -0.218 29.459 29.700 -0.038 0.000 0.752 326 E HN 0.789 nan 8.360 nan 0.000 0.466 327 M N -1.780 117.804 119.600 -0.027 0.000 2.561 327 M HA 0.268 4.854 4.480 0.177 0.000 0.238 327 M C 0.980 177.244 176.300 -0.059 0.000 1.131 327 M CA 1.082 56.357 55.300 -0.043 0.000 1.046 327 M CB 0.471 33.038 32.600 -0.055 0.000 1.532 327 M HN 0.083 nan 8.290 nan 0.000 0.497 328 G N 2.223 110.987 108.800 -0.060 0.000 2.147 328 G HA2 -0.205 3.861 3.960 0.177 0.000 0.244 328 G HA3 -0.205 3.861 3.960 0.177 0.000 0.244 328 G C -0.235 174.609 174.900 -0.092 0.000 1.005 328 G CA 0.142 45.207 45.100 -0.059 0.000 0.713 328 G HN 0.529 nan 8.290 nan 0.000 0.515 329 L N -0.114 121.018 121.223 -0.153 0.000 2.399 329 L HA 0.565 5.011 4.340 0.177 0.000 0.266 329 L C 0.450 177.135 176.870 -0.307 0.000 1.114 329 L CA -0.703 54.007 54.840 -0.216 0.000 0.804 329 L CB 0.908 42.813 42.059 -0.256 0.000 1.146 329 L HN -0.092 nan 8.230 nan 0.000 0.451 330 K N 1.927 122.164 120.400 -0.273 0.000 2.203 330 K HA 0.481 4.907 4.320 0.177 0.000 0.251 330 K C -0.897 175.507 176.600 -0.326 0.000 0.944 330 K CA -0.591 55.552 56.287 -0.240 0.000 0.829 330 K CB 1.612 34.069 32.500 -0.072 0.000 1.125 330 K HN 0.148 nan 8.250 nan 0.000 0.430 331 F N 1.450 121.366 119.950 -0.056 0.000 2.410 331 F HA 0.161 4.784 4.527 0.161 0.000 0.348 331 F C 1.740 177.543 175.800 0.004 0.000 1.106 331 F CA -0.596 57.373 58.000 -0.052 0.000 1.163 331 F CB 0.340 39.270 39.000 -0.116 0.000 1.129 331 F HN 0.568 nan 8.300 nan 0.000 0.516 332 F N 2.491 122.487 119.950 0.077 0.000 2.134 332 F HA -0.016 4.615 4.527 0.173 0.000 0.299 332 F C 0.811 176.634 175.800 0.039 0.000 1.097 332 F CA 0.930 58.947 58.000 0.028 0.000 1.264 332 F CB 0.060 39.057 39.000 -0.005 0.000 1.001 332 F HN 0.017 nan 8.300 nan 0.000 0.479 333 V N 3.524 123.497 119.914 0.098 0.000 2.389 333 V HA 0.049 4.276 4.120 0.177 0.000 0.264 333 V C 0.994 177.054 176.094 -0.058 0.000 1.049 333 V CA -0.523 61.763 62.300 -0.023 0.000 0.932 333 V CB 0.959 32.816 31.823 0.055 0.000 1.011 333 V HN 0.136 nan 8.190 nan 0.000 0.475 334 K N 1.934 122.264 120.400 -0.116 0.000 2.155 334 K HA -0.008 4.418 4.320 0.177 0.000 0.203 334 K C 0.765 177.313 176.600 -0.086 0.000 1.052 334 K CA 0.521 56.755 56.287 -0.088 0.000 0.948 334 K CB -0.017 32.422 32.500 -0.101 0.000 0.728 334 K HN 0.675 nan 8.250 nan 0.000 0.448 335 D N 1.597 121.944 120.400 -0.087 0.000 2.365 335 D HA 0.085 4.831 4.640 0.177 0.000 0.237 335 D C -1.938 174.289 176.300 -0.121 0.000 1.190 335 D CA -2.374 51.572 54.000 -0.089 0.000 0.867 335 D CB 1.500 42.258 40.800 -0.071 0.000 1.050 335 D HN -0.158 nan 8.370 nan 0.000 0.491 336 P HA -0.125 nan 4.420 nan 0.000 0.219 336 P C 0.814 178.034 177.300 -0.132 0.000 1.146 336 P CA 0.811 63.804 63.100 -0.178 0.000 0.808 336 P CB 0.374 31.971 31.700 -0.172 0.000 0.779 337 E N -0.460 119.668 120.200 -0.121 0.000 2.418 337 E HA -0.060 4.396 4.350 0.177 0.000 0.197 337 E C 1.622 178.128 176.600 -0.156 0.000 1.026 337 E CA 0.739 57.065 56.400 -0.124 0.000 0.862 337 E CB -0.357 29.271 29.700 -0.120 0.000 0.799 337 E HN 0.501 nan 8.360 nan 0.000 0.518 338 I N -2.590 117.881 120.570 -0.164 0.000 3.927 338 I HA 0.266 4.542 4.170 0.177 0.000 0.332 338 I C 0.131 176.189 176.117 -0.099 0.000 1.485 338 I CA -0.545 60.650 61.300 -0.175 0.000 1.131 338 I CB 0.348 38.197 38.000 -0.252 0.000 1.092 338 I HN -0.323 nan 8.210 nan 0.000 0.410 339 R N 2.041 122.495 120.500 -0.076 0.000 2.296 339 R HA 0.326 4.772 4.340 0.177 0.000 0.323 339 R C -0.465 175.828 176.300 -0.011 0.000 1.067 339 R CA -0.802 55.289 56.100 -0.015 0.000 0.946 339 R CB 1.165 31.468 30.300 0.005 0.000 0.991 339 R HN 0.250 nan 8.270 nan 0.000 0.448 340 L N 7.183 128.400 121.223 -0.010 0.000 2.534 340 L HA 0.095 4.541 4.340 0.177 0.000 0.271 340 L C -1.730 175.134 176.870 -0.011 0.000 1.178 340 L CA -1.327 53.482 54.840 -0.052 0.000 0.907 340 L CB 0.791 42.819 42.059 -0.052 0.000 1.164 340 L HN 0.501 nan 8.230 nan 0.000 0.482 341 P HA -0.128 nan 4.420 nan 0.000 0.218 341 P C 1.295 178.614 177.300 0.032 0.000 1.148 341 P CA 1.793 64.879 63.100 -0.023 0.000 0.822 341 P CB -0.093 31.590 31.700 -0.027 0.000 0.784 342 T N -3.549 111.014 114.554 0.016 0.000 2.942 342 T HA 0.082 4.539 4.350 0.177 0.000 0.265 342 T C 0.870 175.612 174.700 0.071 0.000 1.062 342 T CA 0.657 62.794 62.100 0.062 0.000 1.139 342 T CB -0.410 68.454 68.868 -0.006 0.000 0.883 342 T HN -0.010 nan 8.240 nan 0.000 0.468 343 I N 1.640 122.245 120.570 0.057 0.000 2.468 343 I HA 0.306 4.582 4.170 0.177 0.000 0.285 343 I C -0.944 175.233 176.117 0.100 0.000 1.039 343 I CA -0.719 60.625 61.300 0.074 0.000 1.074 343 I CB 2.384 40.417 38.000 0.056 0.000 1.228 343 I HN -0.037 nan 8.210 nan 0.000 0.436 344 T N 3.527 118.163 114.554 0.137 0.000 2.767 344 T HA 0.343 4.799 4.350 0.177 0.000 0.284 344 T C 0.199 174.967 174.700 0.113 0.000 0.973 344 T CA -0.495 61.721 62.100 0.194 0.000 0.996 344 T CB 1.070 70.128 68.868 0.317 0.000 0.927 344 T HN 0.626 nan 8.240 nan 0.000 0.456 345 T N 0.812 115.438 114.554 0.119 0.000 2.744 345 T HA 0.588 5.045 4.350 0.177 0.000 0.291 345 T C -0.146 174.601 174.700 0.080 0.000 0.957 345 T CA -0.754 61.375 62.100 0.047 0.000 1.002 345 T CB 0.559 69.435 68.868 0.012 0.000 0.919 345 T HN 0.270 nan 8.240 nan 0.000 0.468 346 V N 3.832 123.731 119.914 -0.025 0.000 2.417 346 V HA 0.336 4.562 4.120 0.177 0.000 0.291 346 V C 0.723 176.782 176.094 -0.059 0.000 1.024 346 V CA -0.889 61.357 62.300 -0.089 0.000 0.861 346 V CB 1.587 33.324 31.823 -0.144 0.000 0.985 346 V HN 1.071 nan 8.190 nan 0.000 0.436 347 T N 4.296 118.844 114.554 -0.009 0.000 2.902 347 T HA 0.155 4.611 4.350 0.177 0.000 0.301 347 T C 0.345 175.032 174.700 -0.022 0.000 1.012 347 T CA -0.082 62.038 62.100 0.033 0.000 1.151 347 T CB 0.752 69.661 68.868 0.068 0.000 0.946 347 T HN 0.414 nan 8.240 nan 0.000 0.542 348 V N 7.711 127.615 119.914 -0.017 0.000 2.617 348 V HA 0.079 4.305 4.120 0.177 0.000 0.304 348 V C -1.351 174.772 176.094 0.048 0.000 1.040 348 V CA -1.187 61.123 62.300 0.017 0.000 1.149 348 V CB -0.203 31.660 31.823 0.067 0.000 0.914 348 V HN 0.779 nan 8.190 nan 0.000 0.487 349 P HA 0.196 nan 4.420 nan 0.000 0.268 349 P C -0.373 177.058 177.300 0.218 0.000 1.204 349 P CA -0.176 62.974 63.100 0.083 0.000 0.768 349 P CB 0.701 32.386 31.700 -0.024 0.000 0.842 350 A N 2.742 125.656 122.820 0.157 0.000 2.520 350 A HA 0.420 4.846 4.320 0.177 0.000 0.245 350 A C 1.528 179.185 177.584 0.121 0.000 1.072 350 A CA 0.802 52.910 52.037 0.119 0.000 0.761 350 A CB -1.207 17.832 19.000 0.065 0.000 1.004 350 A HN 0.910 nan 8.150 nan 0.000 0.499 351 G N 0.912 109.744 108.800 0.054 0.000 2.258 351 G HA2 -0.240 3.826 3.960 0.177 0.000 0.233 351 G HA3 -0.240 3.826 3.960 0.177 0.000 0.233 351 G C 0.071 174.871 174.900 -0.166 0.000 1.006 351 G CA 0.486 45.534 45.100 -0.086 0.000 0.620 351 G HN 0.824 nan 8.290 nan 0.000 0.511 352 Y N 0.606 120.918 120.300 0.020 0.000 2.453 352 Y HA 0.651 5.310 4.550 0.182 0.000 0.326 352 Y C 0.540 176.467 175.900 0.044 0.000 1.186 352 Y CA -0.916 57.197 58.100 0.022 0.000 1.200 352 Y CB 0.991 39.466 38.460 0.024 0.000 1.247 352 Y HN 0.084 nan 8.280 nan 0.000 0.482 353 N N 2.846 121.657 118.700 0.185 0.000 2.408 353 N HA -0.027 4.819 4.740 0.177 0.000 0.257 353 N C 0.697 176.253 175.510 0.078 0.000 1.064 353 N CA -0.613 52.480 53.050 0.071 0.000 0.952 353 N CB 0.406 38.871 38.487 -0.037 0.000 1.093 353 N HN 0.920 nan 8.380 nan 0.000 0.490 354 W N 5.093 126.436 121.300 0.072 0.000 2.350 354 W HA -0.142 4.625 4.660 0.179 0.000 0.289 354 W C 0.714 177.258 176.519 0.043 0.000 1.215 354 W CA 0.255 57.623 57.345 0.039 0.000 1.236 354 W CB -0.442 29.027 29.460 0.016 0.000 1.130 354 W HN 0.493 nan 8.180 nan 0.000 0.541 355 R N 0.780 120.772 120.500 -0.848 0.000 2.120 355 R HA -0.125 4.321 4.340 0.177 0.000 0.234 355 R C 1.769 177.936 176.300 -0.220 0.000 1.123 355 R CA 1.827 57.476 56.100 -0.752 0.000 0.975 355 R CB -0.378 29.396 30.300 -0.876 0.000 0.866 355 R HN 0.079 nan 8.270 nan 0.000 0.446 356 D N 0.721 121.056 120.400 -0.109 0.000 2.117 356 D HA -0.110 4.636 4.640 0.177 0.000 0.198 356 D C 1.890 178.264 176.300 0.124 0.000 0.982 356 D CA 1.047 55.070 54.000 0.038 0.000 0.828 356 D CB -0.116 40.728 40.800 0.072 0.000 0.967 356 D HN 0.204 nan 8.370 nan 0.000 0.464 357 I N 0.436 121.069 120.570 0.105 0.000 2.142 357 I HA -0.230 4.046 4.170 0.177 0.000 0.240 357 I C 2.442 178.660 176.117 0.169 0.000 1.078 357 I CA 0.649 62.012 61.300 0.106 0.000 1.343 357 I CB -0.232 37.791 38.000 0.037 0.000 1.046 357 I HN -0.118 nan 8.210 nan 0.000 0.405 358 V N 0.165 120.185 119.914 0.176 0.000 2.287 358 V HA -0.293 3.933 4.120 0.177 0.000 0.248 358 V C 2.542 178.730 176.094 0.158 0.000 1.053 358 V CA 2.280 64.692 62.300 0.185 0.000 1.027 358 V CB -0.644 31.332 31.823 0.255 0.000 0.646 358 V HN 0.375 nan 8.190 nan 0.000 0.447 359 S N -1.513 114.262 115.700 0.125 0.000 2.382 359 S HA -0.220 4.356 4.470 0.177 0.000 0.228 359 S C 1.839 176.542 174.600 0.171 0.000 1.027 359 S CA 1.764 60.029 58.200 0.108 0.000 0.991 359 S CB -0.448 62.790 63.200 0.063 0.000 0.823 359 S HN 0.672 nan 8.310 nan 0.000 0.469 360 Y N 2.136 122.527 120.300 0.152 0.000 2.145 360 Y HA -0.160 4.495 4.550 0.174 0.000 0.286 360 Y C 2.264 178.363 175.900 0.332 0.000 1.145 360 Y CA 1.170 59.437 58.100 0.278 0.000 1.148 360 Y CB -0.451 38.143 38.460 0.224 0.000 0.981 360 Y HN 0.016 nan 8.280 nan 0.000 0.507 361 V N -0.021 120.142 119.914 0.414 0.000 2.343 361 V HA -0.298 3.928 4.120 0.177 0.000 0.247 361 V C 2.315 178.566 176.094 0.261 0.000 1.051 361 V CA 1.794 64.300 62.300 0.343 0.000 1.036 361 V CB -0.920 31.017 31.823 0.189 0.000 0.654 361 V HN 0.458 nan 8.190 nan 0.000 0.451 362 L N 0.416 121.736 121.223 0.162 0.000 1.994 362 L HA -0.170 4.276 4.340 0.177 0.000 0.208 362 L C 2.122 179.002 176.870 0.017 0.000 1.071 362 L CA 2.216 57.110 54.840 0.090 0.000 0.745 362 L CB -0.835 41.262 42.059 0.064 0.000 0.892 362 L HN 0.306 nan 8.230 nan 0.000 0.431 363 D N -1.564 118.801 120.400 -0.058 0.000 2.123 363 D HA -0.142 4.604 4.640 0.177 0.000 0.200 363 D C 2.081 178.134 176.300 -0.413 0.000 0.976 363 D CA 1.466 55.313 54.000 -0.255 0.000 0.831 363 D CB -0.266 40.309 40.800 -0.375 0.000 0.974 363 D HN 0.526 nan 8.370 nan 0.000 0.469 364 H N -1.716 117.186 119.070 -0.280 0.000 2.525 364 H HA 0.125 4.786 4.556 0.175 0.000 0.275 364 H C 0.899 175.833 175.328 -0.657 0.000 0.984 364 H CA 0.534 56.284 56.048 -0.496 0.000 1.264 364 H CB 0.368 29.687 29.762 -0.739 0.000 1.432 364 H HN 0.177 nan 8.280 nan 0.000 0.549 365 F N -0.214 119.747 119.950 0.018 0.000 2.746 365 F HA 0.165 4.801 4.527 0.182 0.000 0.320 365 F C 0.917 176.726 175.800 0.015 0.000 1.097 365 F CA -0.101 57.918 58.000 0.031 0.000 1.195 365 F CB 0.688 39.725 39.000 0.062 0.000 1.056 365 F HN -0.255 nan 8.300 nan 0.000 0.562 366 S N 1.515 117.285 115.700 0.116 0.000 3.614 366 S HA -0.213 4.363 4.470 0.177 0.000 0.360 366 S C -0.069 174.594 174.600 0.104 0.000 1.023 366 S CA 0.371 58.617 58.200 0.076 0.000 1.114 366 S CB -2.046 61.178 63.200 0.040 0.000 0.907 366 S HN 0.316 nan 8.310 nan 0.000 0.470 367 I N 1.105 121.756 120.570 0.135 0.000 2.433 367 I HA 0.308 4.584 4.170 0.177 0.000 0.292 367 I C 0.348 176.523 176.117 0.097 0.000 1.001 367 I CA -0.513 60.852 61.300 0.109 0.000 1.119 367 I CB 1.604 39.667 38.000 0.106 0.000 1.289 367 I HN 0.107 nan 8.210 nan 0.000 0.438 368 E N 7.177 127.427 120.200 0.083 0.000 2.146 368 E HA 0.501 4.957 4.350 0.177 0.000 0.282 368 E C -0.691 175.957 176.600 0.080 0.000 0.989 368 E CA -0.386 56.064 56.400 0.083 0.000 0.799 368 E CB 1.829 31.576 29.700 0.077 0.000 1.088 368 E HN 0.487 nan 8.360 nan 0.000 0.397 369 I N -0.961 119.662 120.570 0.088 0.000 3.294 369 I HA 0.681 4.958 4.170 0.177 0.000 0.311 369 I C -0.160 176.017 176.117 0.099 0.000 1.111 369 I CA -0.888 60.459 61.300 0.079 0.000 0.976 369 I CB 2.158 40.197 38.000 0.064 0.000 1.260 369 I HN 0.439 nan 8.210 nan 0.000 0.474 370 S N 0.536 116.282 115.700 0.078 0.000 2.697 370 S HA 0.844 5.420 4.470 0.177 0.000 0.289 370 S C -0.107 174.493 174.600 0.000 0.000 1.149 370 S CA -0.208 58.042 58.200 0.084 0.000 0.850 370 S CB 1.173 64.407 63.200 0.056 0.000 1.151 370 S HN 1.122 nan 8.310 nan 0.000 0.491 371 G N -0.129 108.611 108.800 -0.099 0.000 2.582 371 G HA2 0.615 4.681 3.960 0.177 0.000 0.232 371 G HA3 0.615 4.681 3.960 0.177 0.000 0.232 371 G C 0.448 175.085 174.900 -0.437 0.000 1.458 371 G CA -0.436 44.290 45.100 -0.623 0.000 1.062 371 G HN 1.081 nan 8.290 nan 0.000 0.566 372 G N -1.837 106.631 108.800 -0.553 0.000 2.532 372 G HA2 0.533 4.599 3.960 0.177 0.000 0.291 372 G HA3 0.533 4.599 3.960 0.177 0.000 0.291 372 G C -1.470 173.286 174.900 -0.240 0.000 1.349 372 G CA -0.302 44.573 45.100 -0.375 0.000 1.038 372 G HN 0.898 nan 8.290 nan 0.000 0.518 373 L N -1.232 119.861 121.223 -0.218 0.000 2.513 373 L HA 0.615 5.061 4.340 0.177 0.000 0.261 373 L C 0.809 177.559 176.870 -0.200 0.000 0.945 373 L CA 1.078 55.817 54.840 -0.167 0.000 0.848 373 L CB 1.255 43.239 42.059 -0.125 0.000 1.334 373 L HN 1.684 nan 8.230 nan 0.000 0.407 374 G N 5.004 113.694 108.800 -0.183 0.000 2.665 374 G HA2 -0.299 3.768 3.960 0.177 0.000 0.326 374 G HA3 -0.299 3.768 3.960 0.177 0.000 0.326 374 G C -1.495 173.319 174.900 -0.143 0.000 1.231 374 G CA 0.409 45.403 45.100 -0.178 0.000 0.992 374 G HN 0.660 nan 8.290 nan 0.000 0.549 375 P HA 0.012 nan 4.420 nan 0.000 0.226 375 P C 1.589 178.811 177.300 -0.131 0.000 1.153 375 P CA 2.700 65.746 63.100 -0.091 0.000 0.777 375 P CB -0.354 31.319 31.700 -0.046 0.000 0.794 376 T N -4.153 110.260 114.554 -0.234 0.000 3.122 376 T HA 0.106 4.562 4.350 0.177 0.000 0.250 376 T C 0.606 175.113 174.700 -0.322 0.000 1.067 376 T CA -0.408 61.468 62.100 -0.373 0.000 0.966 376 T CB -0.540 67.960 68.868 -0.614 0.000 1.002 376 T HN 0.077 nan 8.240 nan 0.000 0.542 377 E N 1.581 121.645 120.200 -0.228 0.000 2.465 377 E HA -0.030 4.426 4.350 0.177 0.000 0.260 377 E C 0.137 176.621 176.600 -0.193 0.000 0.980 377 E CA 0.195 56.471 56.400 -0.207 0.000 0.927 377 E CB 0.224 29.862 29.700 -0.103 0.000 0.934 377 E HN 0.297 nan 8.360 nan 0.000 0.459 378 E N 2.350 122.376 120.200 -0.290 0.000 3.975 378 E HA -0.297 4.160 4.350 0.177 0.000 0.342 378 E C 0.855 177.299 176.600 -0.261 0.000 0.677 378 E CA 1.498 57.778 56.400 -0.201 0.000 1.238 378 E CB -0.846 28.907 29.700 0.087 0.000 1.665 378 E HN 0.691 nan 8.360 nan 0.000 0.429 379 R N 0.253 120.569 120.500 -0.307 0.000 2.254 379 R HA 0.200 4.646 4.340 0.177 0.000 0.193 379 R C 1.181 177.334 176.300 -0.244 0.000 0.929 379 R CA 1.066 57.047 56.100 -0.197 0.000 1.038 379 R CB 0.952 31.168 30.300 -0.141 0.000 1.009 379 R HN 0.154 nan 8.270 nan 0.000 0.512 380 V N -2.299 117.370 119.914 -0.408 0.000 3.160 380 V HA 0.542 4.768 4.120 0.177 0.000 0.310 380 V C -0.925 174.940 176.094 -0.381 0.000 1.181 380 V CA -1.279 60.815 62.300 -0.344 0.000 1.047 380 V CB 2.128 33.705 31.823 -0.410 0.000 1.068 380 V HN -0.104 nan 8.190 nan 0.000 0.441 381 L N 1.483 122.571 121.223 -0.225 0.000 2.331 381 L HA 0.715 5.161 4.340 0.177 0.000 0.275 381 L C 0.026 176.822 176.870 -0.123 0.000 1.022 381 L CA -0.707 54.038 54.840 -0.158 0.000 0.812 381 L CB 1.900 43.919 42.059 -0.067 0.000 1.257 381 L HN 0.663 nan 8.230 nan 0.000 0.435 382 R N 3.238 123.687 120.500 -0.086 0.000 2.437 382 R HA 0.660 5.106 4.340 0.177 0.000 0.310 382 R C -1.178 175.127 176.300 0.008 0.000 0.955 382 R CA -0.597 55.480 56.100 -0.038 0.000 0.851 382 R CB 2.175 32.449 30.300 -0.043 0.000 1.161 382 R HN 0.504 nan 8.270 nan 0.000 0.446 383 I N 1.641 122.231 120.570 0.033 0.000 2.418 383 I HA 0.361 4.637 4.170 0.177 0.000 0.287 383 I C 0.371 176.531 176.117 0.072 0.000 1.008 383 I CA -0.668 60.663 61.300 0.051 0.000 1.104 383 I CB 2.196 40.227 38.000 0.051 0.000 1.264 383 I HN 0.653 nan 8.210 nan 0.000 0.438 384 G N 6.928 115.770 108.800 0.070 0.000 2.379 384 G HA2 0.712 4.778 3.960 0.177 0.000 0.327 384 G HA3 0.712 4.778 3.960 0.177 0.000 0.327 384 G C -0.805 174.145 174.900 0.082 0.000 1.145 384 G CA -0.444 44.704 45.100 0.080 0.000 0.905 384 G HN 0.492 nan 8.290 nan 0.000 0.466 385 L N 3.238 124.519 121.223 0.098 0.000 2.384 385 L HA 0.389 4.836 4.340 0.177 0.000 0.261 385 L C -0.606 176.358 176.870 0.157 0.000 1.024 385 L CA -0.324 54.569 54.840 0.089 0.000 0.899 385 L CB 0.972 43.071 42.059 0.066 0.000 1.243 385 L HN 0.225 nan 8.230 nan 0.000 0.449 386 L N 2.658 123.970 121.223 0.149 0.000 2.316 386 L HA 0.645 5.091 4.340 0.177 0.000 0.280 386 L C 1.149 178.166 176.870 0.244 0.000 1.006 386 L CA -0.417 54.566 54.840 0.238 0.000 0.836 386 L CB 1.427 43.582 42.059 0.160 0.000 1.221 386 L HN 0.733 nan 8.230 nan 0.000 0.418 387 G N 2.189 111.243 108.800 0.423 0.000 2.634 387 G HA2 -0.479 3.587 3.960 0.177 0.000 0.318 387 G HA3 -0.479 3.587 3.960 0.177 0.000 0.318 387 G C 0.631 175.605 174.900 0.124 0.000 1.207 387 G CA 1.243 46.508 45.100 0.274 0.000 0.987 387 G HN 0.707 nan 8.290 nan 0.000 0.547 388 Y N 2.654 122.980 120.300 0.042 0.000 2.228 388 Y HA -0.151 4.506 4.550 0.178 0.000 0.285 388 Y C 2.707 178.608 175.900 0.000 0.000 1.178 388 Y CA 2.773 60.883 58.100 0.016 0.000 1.202 388 Y CB -0.331 38.149 38.460 0.033 0.000 0.974 388 Y HN 0.388 nan 8.280 nan 0.000 0.527 389 N N 0.263 118.978 118.700 0.025 0.000 2.467 389 N HA 0.082 4.928 4.740 0.177 0.000 0.184 389 N C 0.110 175.565 175.510 -0.091 0.000 1.106 389 N CA 0.862 53.875 53.050 -0.060 0.000 0.892 389 N CB -0.234 38.283 38.487 0.050 0.000 0.969 389 N HN 0.309 nan 8.380 nan 0.000 0.454 390 A N 0.943 123.682 122.820 -0.136 0.000 3.004 390 A HA 0.348 4.774 4.320 0.177 0.000 0.286 390 A C 0.356 177.835 177.584 -0.174 0.000 1.632 390 A CA -0.372 51.554 52.037 -0.185 0.000 1.339 390 A CB -0.805 17.922 19.000 -0.454 0.000 1.136 390 A HN 0.173 nan 8.150 nan 0.000 0.577 391 T N -2.594 111.888 114.554 -0.120 0.000 2.906 391 T HA 0.474 4.930 4.350 0.177 0.000 0.295 391 T C 1.094 175.765 174.700 -0.049 0.000 1.061 391 T CA 0.168 62.203 62.100 -0.108 0.000 1.000 391 T CB 1.284 70.068 68.868 -0.140 0.000 1.103 391 T HN 0.604 nan 8.240 nan 0.000 0.486 392 T N -0.462 114.055 114.554 -0.061 0.000 2.867 392 T HA -0.075 4.381 4.350 0.177 0.000 0.268 392 T C 1.362 176.074 174.700 0.021 0.000 1.057 392 T CA 1.257 63.333 62.100 -0.041 0.000 1.136 392 T CB -0.553 68.144 68.868 -0.285 0.000 0.874 392 T HN 0.681 nan 8.240 nan 0.000 0.466 393 E N 1.812 121.998 120.200 -0.024 0.000 2.051 393 E HA -0.071 4.385 4.350 0.177 0.000 0.192 393 E C 2.376 178.977 176.600 0.001 0.000 0.991 393 E CA 1.210 57.605 56.400 -0.008 0.000 0.799 393 E CB -0.349 29.332 29.700 -0.031 0.000 0.748 393 E HN 0.455 nan 8.360 nan 0.000 0.449 394 N N 0.003 118.692 118.700 -0.019 0.000 2.166 394 N HA -0.114 4.732 4.740 0.177 0.000 0.186 394 N C 1.811 177.321 175.510 -0.001 0.000 1.019 394 N CA 0.903 53.944 53.050 -0.014 0.000 0.856 394 N CB -0.387 38.080 38.487 -0.033 0.000 0.993 394 N HN 0.023 nan 8.380 nan 0.000 0.426 395 V N 1.923 121.859 119.914 0.037 0.000 2.287 395 V HA -0.225 4.002 4.120 0.177 0.000 0.248 395 V C 1.692 177.750 176.094 -0.059 0.000 1.053 395 V CA 1.725 64.053 62.300 0.047 0.000 1.027 395 V CB -0.498 31.450 31.823 0.208 0.000 0.646 395 V HN 0.213 nan 8.190 nan 0.000 0.447 396 D N -0.239 120.167 120.400 0.010 0.000 2.123 396 D HA -0.156 4.590 4.640 0.177 0.000 0.196 396 D C 2.403 178.622 176.300 -0.135 0.000 0.992 396 D CA 1.267 55.215 54.000 -0.086 0.000 0.833 396 D CB -0.256 40.583 40.800 0.066 0.000 0.954 396 D HN 0.418 nan 8.370 nan 0.000 0.455 397 R N 0.265 120.725 120.500 -0.067 0.000 2.073 397 R HA -0.067 4.379 4.340 0.177 0.000 0.234 397 R C 2.390 178.601 176.300 -0.148 0.000 1.134 397 R CA 0.706 56.769 56.100 -0.062 0.000 0.952 397 R CB -0.650 29.653 30.300 0.005 0.000 0.850 397 R HN 0.057 nan 8.270 nan 0.000 0.433 398 V N 0.856 120.692 119.914 -0.130 0.000 2.515 398 V HA -0.149 4.077 4.120 0.177 0.000 0.250 398 V C 2.145 178.102 176.094 -0.228 0.000 1.058 398 V CA 1.822 64.030 62.300 -0.154 0.000 1.064 398 V CB -0.253 31.523 31.823 -0.077 0.000 0.675 398 V HN 0.423 nan 8.190 nan 0.000 0.461 399 A N -0.485 122.167 122.820 -0.281 0.000 1.902 399 A HA -0.287 4.139 4.320 0.177 0.000 0.217 399 A C 2.237 179.638 177.584 -0.305 0.000 1.181 399 A CA 2.110 53.936 52.037 -0.352 0.000 0.623 399 A CB -0.652 17.893 19.000 -0.757 0.000 0.818 399 A HN 0.714 nan 8.150 nan 0.000 0.443 400 E N -0.111 119.903 120.200 -0.309 0.000 2.051 400 E HA -0.132 4.324 4.350 0.177 0.000 0.192 400 E C 2.149 178.461 176.600 -0.480 0.000 0.991 400 E CA 1.087 57.323 56.400 -0.273 0.000 0.799 400 E CB -0.285 29.314 29.700 -0.170 0.000 0.748 400 E HN 0.516 nan 8.360 nan 0.000 0.449 401 A N 1.090 123.430 122.820 -0.799 0.000 1.908 401 A HA -0.164 4.262 4.320 0.177 0.000 0.218 401 A C 2.224 179.572 177.584 -0.394 0.000 1.181 401 A CA 1.281 52.639 52.037 -1.132 0.000 0.627 401 A CB -0.666 17.817 19.000 -0.862 0.000 0.818 401 A HN 0.325 nan 8.150 nan 0.000 0.445 402 L N -1.305 119.755 121.223 -0.271 0.000 2.056 402 L HA -0.153 4.293 4.340 0.177 0.000 0.207 402 L C 2.879 179.640 176.870 -0.182 0.000 1.078 402 L CA 1.279 56.011 54.840 -0.180 0.000 0.749 402 L CB -0.437 41.525 42.059 -0.162 0.000 0.901 402 L HN 0.342 nan 8.230 nan 0.000 0.433 403 R N -0.185 120.212 120.500 -0.172 0.000 2.091 403 R HA -0.225 4.222 4.340 0.177 0.000 0.238 403 R C 2.233 178.460 176.300 -0.122 0.000 1.136 403 R CA 1.724 57.746 56.100 -0.130 0.000 0.959 403 R CB -0.293 29.952 30.300 -0.092 0.000 0.856 403 R HN 0.403 nan 8.270 nan 0.000 0.437 404 E N 0.288 120.443 120.200 -0.074 0.000 2.072 404 E HA -0.163 4.293 4.350 0.177 0.000 0.191 404 E C 1.941 178.426 176.600 -0.191 0.000 0.985 404 E CA 0.994 57.415 56.400 0.035 0.000 0.801 404 E CB 0.005 29.934 29.700 0.383 0.000 0.750 404 E HN 0.362 nan 8.360 nan 0.000 0.452 405 A N 1.029 123.683 122.820 -0.276 0.000 1.908 405 A HA -0.175 4.251 4.320 0.177 0.000 0.218 405 A C 2.173 179.535 177.584 -0.370 0.000 1.181 405 A CA 1.143 52.859 52.037 -0.534 0.000 0.627 405 A CB -0.669 18.220 19.000 -0.185 0.000 0.818 405 A HN 0.285 nan 8.150 nan 0.000 0.445 406 L N -0.272 120.775 121.223 -0.294 0.000 2.083 406 L HA -0.265 4.181 4.340 0.177 0.000 0.209 406 L C 2.963 179.801 176.870 -0.053 0.000 1.083 406 L CA 1.759 56.452 54.840 -0.245 0.000 0.752 406 L CB -0.575 41.341 42.059 -0.240 0.000 0.899 406 L HN 0.734 nan 8.230 nan 0.000 0.433 407 Q N -1.365 118.318 119.800 -0.194 0.000 2.311 407 Q HA -0.155 4.292 4.340 0.177 0.000 0.203 407 Q C 1.451 177.208 176.000 -0.404 0.000 0.954 407 Q CA 1.421 57.051 55.803 -0.287 0.000 0.885 407 Q CB -0.153 28.355 28.738 -0.382 0.000 0.963 407 Q HN 0.565 nan 8.270 nan 0.000 0.471 408 H N -0.836 118.136 119.070 -0.164 0.000 2.615 408 H HA 0.269 4.931 4.556 0.176 0.000 0.275 408 H C 0.290 175.548 175.328 -0.117 0.000 0.981 408 H CA -0.361 55.586 56.048 -0.168 0.000 1.252 408 H CB 0.641 30.260 29.762 -0.237 0.000 1.447 408 H HN 0.141 nan 8.280 nan 0.000 0.498 409 C N 3.711 122.992 119.300 -0.031 0.000 2.657 409 C HA 0.091 4.657 4.460 0.177 0.000 0.420 409 C C -1.811 173.247 174.990 0.113 0.000 1.323 409 C CA -1.291 57.781 59.018 0.091 0.000 1.894 409 C CB 0.252 28.085 27.740 0.156 0.000 2.681 409 C HN 0.293 nan 8.230 nan 0.000 0.613 410 P HA 0.176 nan 4.420 nan 0.000 0.263 410 P C -0.431 176.771 177.300 -0.163 0.000 1.195 410 P CA 0.285 63.368 63.100 -0.028 0.000 0.762 410 P CB 0.253 31.950 31.700 -0.006 0.000 0.799 411 K N 1.687 121.920 120.400 -0.279 0.000 2.259 411 K HA 0.612 5.039 4.320 0.177 0.000 0.249 411 K C -0.315 176.134 176.600 -0.251 0.000 0.942 411 K CA -0.908 55.094 56.287 -0.476 0.000 0.816 411 K CB 1.617 33.700 32.500 -0.696 0.000 1.155 411 K HN 0.280 nan 8.250 nan 0.000 0.428 412 N N 0.000 118.568 118.700 -0.220 0.000 1.763 412 N HA 0.000 4.846 4.740 0.177 0.000 0.220 412 N CA 0.000 52.977 53.050 -0.121 0.000 0.885 412 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 412 N HN 0.000 nan 8.380 nan 0.000 0.667