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 1xqj_1_A DATA FIRST_RESID -2 DATA SEQUENCE QGSMDALQLA NSAFAVDLFK QLSEKEPLGN VLFSPIALST SLSLAQVGAK DATA SEQUENCE GDTANEIGQV LHFENVKDVP FGFQTVTSDV NKLSSFYSLK LIKRLYVDKS DATA SEQUENCE LNLSTEFISS TKRPYAKELE TVDFKDKLEE TKGQINNSIK DLTDGHFENI DATA SEQUENCE LADNSVNDQT KILVVNAAYF VGKWMKKFSE SETKESPFRV NKTDTKPVQM DATA SEQUENCE MNMEATFSMG NIDSINSKII ELPFQNKHLS MFILLPKDVE DESTGLEKIE DATA SEQUENCE KQLNSESLSQ WTNPSTMANA KVKLSIPKFK VEKMIDPKAS LENLGLKHIF DATA SEQUENCE SEDTSDFSGM SETKGVALSN VIHKVSLEIT EDGGDSIEVP GARILQHKDE DATA SEQUENCE LNADHPFIYI IRHNKTRNII FFGKFSSP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 Q HA 0.000 nan 4.340 nan 0.000 0.214 -2 Q C 0.000 176.021 176.000 0.034 0.000 1.003 -2 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 -2 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 -1 G N 0.881 109.701 108.800 0.034 0.000 2.454 -1 G HA2 0.200 4.160 3.960 -0.000 0.000 0.214 -1 G HA3 0.200 4.160 3.960 -0.000 0.000 0.214 -1 G C 1.982 176.898 174.900 0.026 0.000 1.217 -1 G CA 2.276 47.390 45.100 0.024 0.000 0.799 -1 G HN 1.352 nan 8.290 nan 0.000 0.538 0 S N -0.192 115.529 115.700 0.036 0.000 2.461 0 S HA 0.252 4.722 4.470 -0.000 0.000 0.228 0 S C 1.879 176.498 174.600 0.032 0.000 1.005 0 S CA 0.746 58.968 58.200 0.038 0.000 0.942 0 S CB -0.202 63.024 63.200 0.043 0.000 0.776 0 S HN 0.217 nan 8.310 nan 0.000 0.514 1 M N 1.378 121.004 119.600 0.043 0.000 2.781 1 M HA 0.112 4.592 4.480 -0.000 0.000 0.208 1 M C 0.053 176.341 176.300 -0.019 0.000 1.231 1 M CA 0.735 56.043 55.300 0.012 0.000 1.029 1 M CB -0.643 31.993 32.600 0.060 0.000 1.753 1 M HN 0.471 nan 8.290 nan 0.000 0.448 2 D N -1.795 118.600 120.400 -0.009 0.000 2.006 2 D HA 0.196 4.836 4.640 -0.000 0.000 0.470 2 D C 1.384 177.685 176.300 0.001 0.000 0.943 2 D CA 0.660 54.654 54.000 -0.010 0.000 0.970 2 D CB 0.221 41.019 40.800 -0.003 0.000 1.599 2 D HN 0.223 nan 8.370 nan 0.000 0.516 3 A N 0.424 123.254 122.820 0.016 0.000 2.119 3 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 3 A C 1.947 179.565 177.584 0.058 0.000 1.153 3 A CA 0.949 53.006 52.037 0.034 0.000 0.692 3 A CB -0.431 18.596 19.000 0.044 0.000 0.799 3 A HN 0.343 nan 8.150 nan 0.000 0.458 4 L N 0.248 121.494 121.223 0.038 0.000 2.044 4 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 4 L C 2.568 179.469 176.870 0.051 0.000 1.075 4 L CA 2.672 57.544 54.840 0.055 0.000 0.747 4 L CB -0.906 41.103 42.059 -0.083 0.000 0.903 4 L HN 0.581 nan 8.230 nan 0.000 0.435 5 Q N -0.258 119.542 119.800 -0.000 0.000 2.135 5 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 5 Q C 1.935 177.959 176.000 0.040 0.000 0.981 5 Q CA 2.495 58.306 55.803 0.013 0.000 0.856 5 Q CB -1.101 27.633 28.738 -0.007 0.000 0.902 5 Q HN 0.577 nan 8.270 nan 0.000 0.425 6 L N 0.286 121.526 121.223 0.029 0.000 2.017 6 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 6 L C 2.702 179.594 176.870 0.036 0.000 1.073 6 L CA 1.147 55.995 54.840 0.013 0.000 0.745 6 L CB -1.030 41.029 42.059 0.001 0.000 0.894 6 L HN 0.458 nan 8.230 nan 0.000 0.432 7 A N 0.455 123.330 122.820 0.091 0.000 1.883 7 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 7 A C 2.038 179.747 177.584 0.208 0.000 1.186 7 A CA 2.331 54.455 52.037 0.145 0.000 0.624 7 A CB -0.961 18.186 19.000 0.245 0.000 0.822 7 A HN 0.538 nan 8.150 nan 0.000 0.444 8 N N -0.171 118.673 118.700 0.240 0.000 2.043 8 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 8 N C 1.903 177.586 175.510 0.288 0.000 1.037 8 N CA 1.510 54.755 53.050 0.325 0.000 0.851 8 N CB -0.197 38.457 38.487 0.277 0.000 1.027 8 N HN 0.425 nan 8.380 nan 0.000 0.422 9 S N 0.516 116.310 115.700 0.158 0.000 2.442 9 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 9 S C 1.996 176.655 174.600 0.098 0.000 1.007 9 S CA 0.914 59.176 58.200 0.103 0.000 0.965 9 S CB -0.175 63.035 63.200 0.017 0.000 0.773 9 S HN 0.435 nan 8.310 nan 0.000 0.504 10 A N 1.254 124.116 122.820 0.069 0.000 1.854 10 A HA 0.013 4.332 4.320 -0.000 0.000 0.214 10 A C 1.862 179.535 177.584 0.148 0.000 1.192 10 A CA 1.229 53.237 52.037 -0.048 0.000 0.611 10 A CB -0.875 17.897 19.000 -0.379 0.000 0.832 10 A HN 0.501 nan 8.150 nan 0.000 0.442 11 F N 1.458 121.546 119.950 0.231 0.000 2.095 11 F HA -0.083 4.444 4.527 0.000 0.000 0.298 11 F C 2.454 178.400 175.800 0.245 0.000 1.104 11 F CA 1.230 59.402 58.000 0.288 0.000 1.232 11 F CB -0.806 38.320 39.000 0.211 0.000 0.987 11 F HN 0.245 nan 8.300 nan 0.000 0.475 12 A N 0.191 123.021 122.820 0.017 0.000 1.971 12 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 12 A C 2.317 179.989 177.584 0.146 0.000 1.182 12 A CA 2.473 54.538 52.037 0.048 0.000 0.649 12 A CB -1.519 17.635 19.000 0.257 0.000 0.818 12 A HN 0.362 nan 8.150 nan 0.000 0.458 13 V N 0.472 120.486 119.914 0.167 0.000 2.239 13 V HA -0.197 3.923 4.120 -0.000 0.000 0.242 13 V C 2.194 178.335 176.094 0.078 0.000 1.038 13 V CA 1.992 64.397 62.300 0.174 0.000 1.002 13 V CB -0.894 31.017 31.823 0.148 0.000 0.641 13 V HN 0.542 nan 8.190 nan 0.000 0.449 14 D N 0.394 120.823 120.400 0.048 0.000 2.149 14 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 14 D C 1.980 178.224 176.300 -0.094 0.000 1.001 14 D CA 1.546 55.557 54.000 0.020 0.000 0.849 14 D CB -0.396 40.469 40.800 0.108 0.000 0.939 14 D HN 0.352 nan 8.370 nan 0.000 0.449 15 L N 0.122 121.200 121.223 -0.241 0.000 2.093 15 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 15 L C 2.078 178.679 176.870 -0.447 0.000 1.085 15 L CA 1.123 55.728 54.840 -0.391 0.000 0.755 15 L CB -0.750 40.911 42.059 -0.663 0.000 0.904 15 L HN -0.077 nan 8.230 nan 0.000 0.435 16 F N 0.984 120.679 119.950 -0.424 0.000 2.065 16 F HA -0.277 4.250 4.527 0.001 0.000 0.298 16 F C 2.268 177.871 175.800 -0.328 0.000 1.112 16 F CA 2.223 59.955 58.000 -0.447 0.000 1.212 16 F CB -0.426 38.149 39.000 -0.709 0.000 0.975 16 F HN 0.085 nan 8.300 nan 0.000 0.476 17 K N -0.438 119.753 120.400 -0.348 0.000 2.103 17 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 17 K C 2.072 178.463 176.600 -0.348 0.000 1.048 17 K CA 1.693 57.775 56.287 -0.342 0.000 0.930 17 K CB -0.471 31.977 32.500 -0.086 0.000 0.716 17 K HN 0.313 nan 8.250 nan 0.000 0.444 18 Q N 1.098 120.716 119.800 -0.302 0.000 2.050 18 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 18 Q C 1.952 177.766 176.000 -0.311 0.000 0.980 18 Q CA 1.385 57.033 55.803 -0.258 0.000 0.840 18 Q CB -0.133 28.470 28.738 -0.226 0.000 0.898 18 Q HN 0.292 nan 8.270 nan 0.000 0.424 19 L N -0.523 120.443 121.223 -0.428 0.000 2.291 19 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 19 L C 2.267 178.900 176.870 -0.395 0.000 1.120 19 L CA 0.981 55.578 54.840 -0.406 0.000 0.799 19 L CB -0.367 41.392 42.059 -0.500 0.000 0.925 19 L HN 0.162 nan 8.230 nan 0.000 0.446 20 S N -0.134 115.249 115.700 -0.529 0.000 2.453 20 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 20 S C 1.731 176.170 174.600 -0.269 0.000 1.005 20 S CA 0.907 58.821 58.200 -0.477 0.000 0.949 20 S CB -0.000 62.793 63.200 -0.677 0.000 0.774 20 S HN 0.493 nan 8.310 nan 0.000 0.510 21 E N 0.459 120.520 120.200 -0.232 0.000 2.230 21 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 21 E C 2.039 178.561 176.600 -0.130 0.000 0.987 21 E CA 0.597 56.906 56.400 -0.152 0.000 0.841 21 E CB 0.049 29.669 29.700 -0.133 0.000 0.783 21 E HN 0.508 nan 8.360 nan 0.000 0.481 22 K N 0.621 120.932 120.400 -0.148 0.000 2.167 22 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 22 K C 0.718 177.256 176.600 -0.103 0.000 1.052 22 K CA 0.749 56.965 56.287 -0.119 0.000 0.956 22 K CB 0.335 32.757 32.500 -0.129 0.000 0.735 22 K HN -0.056 nan 8.250 nan 0.000 0.451 23 E N 0.522 120.651 120.200 -0.117 0.000 3.659 23 E HA 0.092 4.442 4.350 -0.000 0.000 0.217 23 E C -2.105 174.438 176.600 -0.095 0.000 1.141 23 E CA -1.393 54.950 56.400 -0.095 0.000 1.340 23 E CB 1.061 30.707 29.700 -0.090 0.000 1.295 23 E HN 0.133 nan 8.360 nan 0.000 0.434 24 P HA -0.144 nan 4.420 nan 0.000 0.218 24 P C 0.932 178.202 177.300 -0.049 0.000 1.146 24 P CA 0.996 64.053 63.100 -0.071 0.000 0.813 24 P CB 0.466 32.131 31.700 -0.058 0.000 0.778 25 L N -1.878 119.316 121.223 -0.048 0.000 3.014 25 L HA 0.431 4.771 4.340 -0.000 0.000 0.263 25 L C 1.140 177.975 176.870 -0.058 0.000 1.207 25 L CA -0.436 54.381 54.840 -0.039 0.000 1.017 25 L CB 0.511 42.552 42.059 -0.029 0.000 1.360 25 L HN -0.042 nan 8.230 nan 0.000 0.560 26 G N -1.145 107.612 108.800 -0.072 0.000 2.685 26 G HA2 0.393 4.353 3.960 -0.000 0.000 0.298 26 G HA3 0.393 4.353 3.960 -0.000 0.000 0.298 26 G C -0.658 174.181 174.900 -0.102 0.000 1.277 26 G CA -0.585 44.459 45.100 -0.092 0.000 0.986 26 G HN -0.092 nan 8.290 nan 0.000 0.487 27 N N -1.430 117.196 118.700 -0.123 0.000 2.354 27 N HA 0.490 5.229 4.740 -0.000 0.000 0.246 27 N C -0.398 175.114 175.510 0.003 0.000 1.285 27 N CA -0.141 52.855 53.050 -0.089 0.000 0.925 27 N CB 1.580 39.995 38.487 -0.119 0.000 1.174 27 N HN 0.220 nan 8.380 nan 0.000 0.478 28 V N 0.870 120.838 119.914 0.090 0.000 2.888 28 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 28 V C -1.059 175.216 176.094 0.302 0.000 1.114 28 V CA -0.766 61.625 62.300 0.151 0.000 0.940 28 V CB 2.125 34.013 31.823 0.109 0.000 1.021 28 V HN 0.471 nan 8.190 nan 0.000 0.426 29 L N 6.231 127.685 121.223 0.385 0.000 2.710 29 L HA 0.768 5.108 4.340 -0.000 0.000 0.262 29 L C -1.407 175.830 176.870 0.612 0.000 0.940 29 L CA -0.128 55.005 54.840 0.489 0.000 0.944 29 L CB 1.577 43.900 42.059 0.440 0.000 1.348 29 L HN 0.688 nan 8.230 nan 0.000 0.425 30 F N 1.772 121.953 119.950 0.385 0.000 2.693 30 F HA 0.732 5.259 4.527 0.000 0.000 0.309 30 F C -0.954 175.146 175.800 0.499 0.000 1.129 30 F CA -0.828 57.425 58.000 0.421 0.000 0.948 30 F CB 1.679 40.762 39.000 0.138 0.000 1.315 30 F HN 0.376 nan 8.300 nan 0.000 0.447 31 S N 2.576 118.598 115.700 0.537 0.000 2.567 31 S HA 0.449 4.919 4.470 -0.000 0.000 0.262 31 S C -2.103 172.618 174.600 0.202 0.000 1.237 31 S CA -1.437 56.852 58.200 0.149 0.000 1.093 31 S CB 0.462 63.696 63.200 0.057 0.000 1.095 31 S HN 0.521 nan 8.310 nan 0.000 0.489 32 P HA -0.136 nan 4.420 nan 0.000 0.216 32 P C 1.383 178.893 177.300 0.351 0.000 1.150 32 P CA 0.570 63.813 63.100 0.238 0.000 0.843 32 P CB 0.080 31.843 31.700 0.105 0.000 0.787 33 I N -0.119 120.573 120.570 0.203 0.000 2.179 33 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 33 I C 2.062 178.332 176.117 0.256 0.000 1.088 33 I CA 1.528 62.967 61.300 0.232 0.000 1.357 33 I CB -1.076 36.974 38.000 0.083 0.000 1.051 33 I HN -0.151 nan 8.210 nan 0.000 0.409 34 A N -0.371 122.567 122.820 0.195 0.000 2.015 34 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 34 A C 2.178 179.909 177.584 0.244 0.000 1.163 34 A CA 1.610 53.754 52.037 0.178 0.000 0.646 34 A CB -0.869 18.203 19.000 0.121 0.000 0.806 34 A HN 0.479 nan 8.150 nan 0.000 0.448 35 L N -0.563 120.883 121.223 0.372 0.000 2.095 35 L HA -0.006 4.334 4.340 -0.000 0.000 0.204 35 L C 2.615 179.633 176.870 0.247 0.000 1.080 35 L CA 2.075 57.131 54.840 0.359 0.000 0.759 35 L CB -0.445 41.897 42.059 0.473 0.000 0.914 35 L HN 0.288 nan 8.230 nan 0.000 0.439 36 S N -1.128 114.770 115.700 0.329 0.000 2.356 36 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 36 S C 1.820 176.398 174.600 -0.037 0.000 1.032 36 S CA 1.813 60.152 58.200 0.231 0.000 1.005 36 S CB -0.579 62.951 63.200 0.549 0.000 0.867 36 S HN 0.539 nan 8.310 nan 0.000 0.449 37 T N 2.182 116.666 114.554 -0.117 0.000 2.684 37 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 37 T C 2.169 176.651 174.700 -0.363 0.000 1.036 37 T CA 1.621 63.402 62.100 -0.532 0.000 1.148 37 T CB -0.481 68.334 68.868 -0.088 0.000 0.863 37 T HN 0.330 nan 8.240 nan 0.000 0.436 38 S N 1.205 116.811 115.700 -0.156 0.000 2.356 38 S HA -0.013 4.457 4.470 -0.000 0.000 0.223 38 S C 1.879 176.382 174.600 -0.162 0.000 1.032 38 S CA 0.840 58.953 58.200 -0.145 0.000 1.005 38 S CB -0.402 62.783 63.200 -0.025 0.000 0.867 38 S HN 0.178 nan 8.310 nan 0.000 0.449 39 L N 1.305 122.467 121.223 -0.103 0.000 2.376 39 L HA 0.092 4.431 4.340 -0.000 0.000 0.219 39 L C 2.425 179.248 176.870 -0.078 0.000 1.133 39 L CA 0.927 55.720 54.840 -0.079 0.000 0.816 39 L CB -0.943 41.064 42.059 -0.088 0.000 0.933 39 L HN 0.264 nan 8.230 nan 0.000 0.449 40 S N -0.329 115.265 115.700 -0.177 0.000 2.345 40 S HA -0.161 4.309 4.470 -0.000 0.000 0.220 40 S C 2.025 176.480 174.600 -0.241 0.000 1.031 40 S CA 1.309 59.389 58.200 -0.200 0.000 0.996 40 S CB -0.332 62.496 63.200 -0.619 0.000 0.882 40 S HN 0.340 nan 8.310 nan 0.000 0.445 41 L N 2.118 122.999 121.223 -0.570 0.000 2.079 41 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 41 L C 2.354 179.117 176.870 -0.177 0.000 1.081 41 L CA 2.206 56.583 54.840 -0.772 0.000 0.752 41 L CB -1.361 40.043 42.059 -1.092 0.000 0.896 41 L HN 0.338 nan 8.230 nan 0.000 0.433 42 A N -0.760 122.002 122.820 -0.097 0.000 1.851 42 A HA -0.322 3.998 4.320 -0.000 0.000 0.216 42 A C 2.331 179.984 177.584 0.114 0.000 1.195 42 A CA 1.862 53.939 52.037 0.066 0.000 0.622 42 A CB -1.027 18.007 19.000 0.057 0.000 0.831 42 A HN 0.666 nan 8.150 nan 0.000 0.444 43 Q N -0.147 119.681 119.800 0.046 0.000 2.325 43 Q HA -0.173 4.167 4.340 -0.000 0.000 0.211 43 Q C 1.809 177.856 176.000 0.079 0.000 0.988 43 Q CA 1.843 57.669 55.803 0.037 0.000 0.887 43 Q CB -0.345 28.432 28.738 0.064 0.000 0.915 43 Q HN 0.489 nan 8.270 nan 0.000 0.440 44 V N -0.367 119.639 119.914 0.153 0.000 2.307 44 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 44 V C 2.265 178.561 176.094 0.337 0.000 1.045 44 V CA 1.902 64.355 62.300 0.255 0.000 1.024 44 V CB -0.998 31.005 31.823 0.300 0.000 0.651 44 V HN 0.570 nan 8.190 nan 0.000 0.449 45 G N -0.401 108.595 108.800 0.327 0.000 2.430 45 G HA2 0.146 4.106 3.960 -0.000 0.000 0.216 45 G HA3 0.146 4.106 3.960 -0.000 0.000 0.216 45 G C 0.813 175.699 174.900 -0.023 0.000 1.146 45 G CA 0.596 45.611 45.100 -0.142 0.000 0.793 45 G HN 0.646 nan 8.290 nan 0.000 0.537 46 A N -0.170 122.641 122.820 -0.014 0.000 2.407 46 A HA 0.638 4.958 4.320 -0.000 0.000 0.248 46 A C 0.295 177.760 177.584 -0.199 0.000 1.082 46 A CA 0.109 51.952 52.037 -0.323 0.000 0.785 46 A CB 0.591 19.178 19.000 -0.688 0.000 1.020 46 A HN 0.278 nan 8.150 nan 0.000 0.489 47 K N -0.211 120.054 120.400 -0.225 0.000 2.372 47 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 47 K C 0.810 177.331 176.600 -0.133 0.000 1.055 47 K CA -0.153 56.059 56.287 -0.126 0.000 0.879 47 K CB 1.914 34.369 32.500 -0.074 0.000 1.384 47 K HN 1.402 nan 8.250 nan 0.000 0.465 48 G N 1.305 110.057 108.800 -0.079 0.000 2.574 48 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.301 48 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.301 48 G C 0.436 175.303 174.900 -0.054 0.000 1.166 48 G CA 0.766 45.827 45.100 -0.065 0.000 0.971 48 G HN 0.696 nan 8.290 nan 0.000 0.542 49 D N -0.043 120.330 120.400 -0.045 0.000 2.183 49 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 49 D C 2.725 179.022 176.300 -0.005 0.000 0.962 49 D CA 1.660 55.672 54.000 0.019 0.000 0.849 49 D CB -0.485 40.397 40.800 0.138 0.000 0.978 49 D HN 0.415 nan 8.370 nan 0.000 0.488 50 T N 0.781 115.282 114.554 -0.089 0.000 2.833 50 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 50 T C 1.936 176.519 174.700 -0.195 0.000 1.054 50 T CA 1.276 63.260 62.100 -0.194 0.000 1.135 50 T CB -0.042 68.555 68.868 -0.451 0.000 0.869 50 T HN 0.149 nan 8.240 nan 0.000 0.466 51 A N 1.433 124.158 122.820 -0.158 0.000 2.016 51 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 51 A C 2.096 179.655 177.584 -0.042 0.000 1.162 51 A CA 0.919 52.898 52.037 -0.097 0.000 0.662 51 A CB -0.383 18.572 19.000 -0.074 0.000 0.812 51 A HN 0.528 nan 8.150 nan 0.000 0.450 52 N N -1.348 117.327 118.700 -0.041 0.000 2.392 52 N HA -0.024 4.716 4.740 -0.000 0.000 0.177 52 N C 1.554 177.038 175.510 -0.043 0.000 1.066 52 N CA 0.376 53.413 53.050 -0.022 0.000 0.895 52 N CB 0.194 38.674 38.487 -0.012 0.000 0.988 52 N HN 0.615 nan 8.380 nan 0.000 0.457 53 E N 1.099 121.259 120.200 -0.066 0.000 2.107 53 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 53 E C 1.783 178.312 176.600 -0.118 0.000 0.982 53 E CA 0.613 56.955 56.400 -0.097 0.000 0.809 53 E CB 0.264 29.893 29.700 -0.119 0.000 0.756 53 E HN 0.290 nan 8.360 nan 0.000 0.459 54 I N -0.080 120.426 120.570 -0.107 0.000 2.277 54 I HA -0.079 4.090 4.170 -0.000 0.000 0.243 54 I C 2.504 178.554 176.117 -0.112 0.000 1.094 54 I CA 0.868 62.096 61.300 -0.119 0.000 1.393 54 I CB -0.525 37.440 38.000 -0.057 0.000 1.078 54 I HN 0.178 nan 8.210 nan 0.000 0.417 55 G N 0.319 109.118 108.800 -0.001 0.000 2.517 55 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.222 55 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.222 55 G C 1.586 176.437 174.900 -0.081 0.000 1.109 55 G CA 0.828 45.969 45.100 0.069 0.000 0.746 55 G HN 0.420 nan 8.290 nan 0.000 0.576 56 Q N -0.753 118.964 119.800 -0.138 0.000 2.063 56 Q HA 0.095 4.435 4.340 -0.000 0.000 0.194 56 Q C 2.846 178.600 176.000 -0.410 0.000 0.974 56 Q CA 0.775 56.464 55.803 -0.189 0.000 0.827 56 Q CB -0.158 28.512 28.738 -0.113 0.000 0.902 56 Q HN 0.267 nan 8.270 nan 0.000 0.462 57 V N 1.469 121.171 119.914 -0.354 0.000 2.546 57 V HA -0.240 3.880 4.120 -0.000 0.000 0.254 57 V C 1.853 177.567 176.094 -0.633 0.000 1.076 57 V CA 1.517 63.577 62.300 -0.400 0.000 1.087 57 V CB -0.437 31.256 31.823 -0.218 0.000 0.674 57 V HN 0.360 nan 8.190 nan 0.000 0.470 58 L N -1.136 119.640 121.223 -0.744 0.000 2.607 58 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 58 L C 0.750 177.112 176.870 -0.847 0.000 1.123 58 L CA 0.081 54.339 54.840 -0.969 0.000 0.890 58 L CB -0.264 41.026 42.059 -1.283 0.000 1.103 58 L HN 0.452 nan 8.230 nan 0.000 0.468 59 H N -1.738 117.071 119.070 -0.435 0.000 2.839 59 H HA -0.175 4.381 4.556 0.000 0.000 0.298 59 H C 0.464 175.721 175.328 -0.119 0.000 1.224 59 H CA 0.490 56.413 56.048 -0.209 0.000 1.144 59 H CB -2.165 27.545 29.762 -0.088 0.000 1.372 59 H HN 0.251 nan 8.280 nan 0.000 0.408 60 F N 0.852 120.862 119.950 0.099 0.000 2.773 60 F HA 0.035 4.562 4.527 -0.000 0.000 0.304 60 F C 2.125 177.968 175.800 0.072 0.000 1.129 60 F CA 0.601 58.657 58.000 0.094 0.000 1.378 60 F CB -0.016 39.035 39.000 0.085 0.000 1.095 60 F HN 0.355 nan 8.300 nan 0.000 0.565 61 E N 1.679 121.996 120.200 0.196 0.000 2.200 61 E HA -0.318 4.032 4.350 -0.000 0.000 0.211 61 E C 0.140 176.814 176.600 0.123 0.000 1.048 61 E CA 1.979 58.457 56.400 0.131 0.000 0.851 61 E CB -0.889 28.869 29.700 0.098 0.000 0.747 61 E HN 0.698 nan 8.360 nan 0.000 0.462 62 N N -0.587 118.194 118.700 0.136 0.000 2.711 62 N HA 0.345 5.085 4.740 -0.000 0.000 0.263 62 N C -1.469 174.108 175.510 0.111 0.000 1.667 62 N CA -0.542 52.570 53.050 0.103 0.000 0.785 62 N CB 1.502 40.032 38.487 0.073 0.000 1.231 62 N HN -0.106 nan 8.380 nan 0.000 0.503 63 V N 1.468 121.463 119.914 0.134 0.000 2.419 63 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 63 V C -0.174 175.961 176.094 0.068 0.000 1.017 63 V CA -0.856 61.514 62.300 0.116 0.000 0.844 63 V CB 1.195 33.131 31.823 0.188 0.000 1.011 63 V HN 0.476 nan 8.190 nan 0.000 0.429 64 K N 2.814 123.243 120.400 0.049 0.000 2.205 64 K HA 0.509 4.828 4.320 -0.000 0.000 0.279 64 K C -0.478 176.142 176.600 0.032 0.000 1.027 64 K CA -0.495 55.812 56.287 0.033 0.000 0.932 64 K CB 0.851 33.366 32.500 0.025 0.000 1.032 64 K HN 0.584 nan 8.250 nan 0.000 0.466 65 D N 1.759 122.175 120.400 0.026 0.000 2.778 65 D HA -0.120 4.520 4.640 -0.000 0.000 0.246 65 D C 0.794 177.134 176.300 0.066 0.000 1.107 65 D CA 0.369 54.399 54.000 0.050 0.000 0.732 65 D CB -1.258 39.576 40.800 0.057 0.000 1.055 65 D HN 0.413 nan 8.370 nan 0.000 0.429 66 V N -0.193 119.726 119.914 0.008 0.000 2.307 66 V HA -0.167 3.952 4.120 -0.000 0.000 0.245 66 V C -0.445 175.722 176.094 0.121 0.000 1.045 66 V CA 1.925 64.208 62.300 -0.029 0.000 1.024 66 V CB -0.922 30.764 31.823 -0.229 0.000 0.651 66 V HN 0.252 nan 8.190 nan 0.000 0.449 67 P HA -0.170 nan 4.420 nan 0.000 0.219 67 P C 1.634 178.929 177.300 -0.008 0.000 1.146 67 P CA 1.358 64.476 63.100 0.029 0.000 0.808 67 P CB -0.086 31.604 31.700 -0.016 0.000 0.779 68 F N 0.583 120.482 119.950 -0.084 0.000 2.128 68 F HA 0.030 4.557 4.527 -0.000 0.000 0.295 68 F C 2.291 178.036 175.800 -0.092 0.000 1.100 68 F CA 1.803 59.748 58.000 -0.091 0.000 1.260 68 F CB -1.179 37.778 39.000 -0.071 0.000 1.009 68 F HN -0.136 nan 8.300 nan 0.000 0.476 69 G N 0.062 108.784 108.800 -0.131 0.000 2.529 69 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 69 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 69 G C 1.669 176.320 174.900 -0.414 0.000 1.177 69 G CA 1.363 46.270 45.100 -0.322 0.000 0.773 69 G HN 0.390 nan 8.290 nan 0.000 0.573 70 F N 0.612 120.457 119.950 -0.174 0.000 2.206 70 F HA 0.024 4.551 4.527 0.000 0.000 0.298 70 F C 2.863 178.520 175.800 -0.237 0.000 1.090 70 F CA 1.384 59.295 58.000 -0.148 0.000 1.323 70 F CB -0.525 38.434 39.000 -0.068 0.000 1.028 70 F HN 0.195 nan 8.300 nan 0.000 0.492 71 Q N 0.062 119.757 119.800 -0.175 0.000 2.096 71 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 71 Q C 1.937 177.787 176.000 -0.250 0.000 0.993 71 Q CA 2.603 58.264 55.803 -0.236 0.000 0.862 71 Q CB -0.235 28.356 28.738 -0.244 0.000 0.915 71 Q HN 0.364 nan 8.270 nan 0.000 0.416 72 T N 0.195 114.509 114.554 -0.399 0.000 2.588 72 T HA -0.132 4.218 4.350 -0.000 0.000 0.261 72 T C 1.906 176.500 174.700 -0.177 0.000 1.069 72 T CA 1.663 63.562 62.100 -0.335 0.000 1.172 72 T CB -0.575 68.026 68.868 -0.445 0.000 0.863 72 T HN 0.156 nan 8.240 nan 0.000 0.408 73 V N 1.967 121.785 119.914 -0.159 0.000 2.277 73 V HA -0.283 3.837 4.120 -0.000 0.000 0.253 73 V C 2.751 178.788 176.094 -0.096 0.000 1.067 73 V CA 2.444 64.685 62.300 -0.097 0.000 1.047 73 V CB -1.514 30.260 31.823 -0.081 0.000 0.649 73 V HN 0.603 nan 8.190 nan 0.000 0.447 74 T N 0.374 114.899 114.554 -0.049 0.000 2.708 74 T HA -0.181 4.168 4.350 -0.000 0.000 0.266 74 T C 2.102 176.767 174.700 -0.058 0.000 1.037 74 T CA 1.940 64.022 62.100 -0.031 0.000 1.146 74 T CB -0.453 68.422 68.868 0.012 0.000 0.865 74 T HN 0.764 nan 8.240 nan 0.000 0.435 75 S N 1.836 117.495 115.700 -0.068 0.000 2.382 75 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 75 S C 1.715 176.280 174.600 -0.058 0.000 1.027 75 S CA 1.098 59.265 58.200 -0.056 0.000 0.991 75 S CB -0.540 62.624 63.200 -0.060 0.000 0.823 75 S HN 0.349 nan 8.310 nan 0.000 0.469 76 D N 1.695 122.052 120.400 -0.072 0.000 2.088 76 D HA -0.071 4.569 4.640 -0.000 0.000 0.191 76 D C 2.181 178.411 176.300 -0.117 0.000 0.992 76 D CA 1.678 55.642 54.000 -0.061 0.000 0.831 76 D CB -0.459 40.326 40.800 -0.024 0.000 0.973 76 D HN 0.336 nan 8.370 nan 0.000 0.447 77 V N 1.563 121.353 119.914 -0.207 0.000 2.568 77 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 77 V C 1.882 177.917 176.094 -0.098 0.000 1.072 77 V CA 1.498 63.674 62.300 -0.207 0.000 1.084 77 V CB -0.672 31.015 31.823 -0.226 0.000 0.676 77 V HN 0.211 nan 8.190 nan 0.000 0.469 78 N N -0.012 118.648 118.700 -0.066 0.000 2.250 78 N HA -0.142 4.598 4.740 -0.000 0.000 0.181 78 N C 2.038 177.537 175.510 -0.017 0.000 1.017 78 N CA 0.685 53.718 53.050 -0.029 0.000 0.866 78 N CB -0.146 38.331 38.487 -0.017 0.000 0.985 78 N HN 0.310 nan 8.380 nan 0.000 0.429 79 K N 1.614 121.996 120.400 -0.029 0.000 2.097 79 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 79 K C 1.757 178.342 176.600 -0.026 0.000 1.049 79 K CA 0.969 57.240 56.287 -0.027 0.000 0.933 79 K CB -0.315 32.162 32.500 -0.039 0.000 0.717 79 K HN 0.108 nan 8.250 nan 0.000 0.442 80 L N 1.609 122.814 121.223 -0.031 0.000 2.362 80 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 80 L C 1.991 178.909 176.870 0.079 0.000 1.134 80 L CA 1.288 56.131 54.840 0.004 0.000 0.807 80 L CB -0.630 41.452 42.059 0.039 0.000 0.927 80 L HN 0.071 nan 8.230 nan 0.000 0.447 81 S N -1.313 114.412 115.700 0.042 0.000 2.428 81 S HA -0.108 4.362 4.470 -0.000 0.000 0.230 81 S C 2.068 176.706 174.600 0.064 0.000 1.014 81 S CA 1.064 59.293 58.200 0.047 0.000 0.957 81 S CB -0.133 63.084 63.200 0.028 0.000 0.784 81 S HN 0.728 nan 8.310 nan 0.000 0.499 82 S N 0.856 116.595 115.700 0.065 0.000 2.406 82 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 82 S C 1.591 176.256 174.600 0.108 0.000 1.020 82 S CA 0.410 58.654 58.200 0.073 0.000 0.965 82 S CB -0.488 62.747 63.200 0.058 0.000 0.798 82 S HN 0.474 nan 8.310 nan 0.000 0.488 83 F N 1.664 121.570 119.950 -0.073 0.000 2.104 83 F HA 0.340 4.867 4.527 -0.001 0.000 0.288 83 F C 0.640 176.408 175.800 -0.054 0.000 1.107 83 F CA -0.545 57.380 58.000 -0.125 0.000 1.208 83 F CB -0.598 38.223 39.000 -0.298 0.000 1.033 83 F HN 0.057 nan 8.300 nan 0.000 0.478 84 Y N 0.447 120.626 120.300 -0.202 0.000 2.281 84 Y HA 0.203 4.753 4.550 -0.001 0.000 0.337 84 Y C 1.166 176.979 175.900 -0.145 0.000 1.304 84 Y CA -0.560 57.386 58.100 -0.256 0.000 1.465 84 Y CB 0.296 38.723 38.460 -0.056 0.000 1.350 84 Y HN -0.071 nan 8.280 nan 0.000 0.575 85 S N 2.770 118.510 115.700 0.067 0.000 3.812 85 S HA 0.431 4.901 4.470 -0.000 0.000 0.195 85 S C -1.021 173.477 174.600 -0.169 0.000 1.460 85 S CA -0.520 57.669 58.200 -0.018 0.000 1.052 85 S CB -1.511 61.653 63.200 -0.060 0.000 1.385 85 S HN 0.464 nan 8.310 nan 0.000 0.490 86 L N 1.293 122.407 121.223 -0.183 0.000 2.393 86 L HA 0.915 5.255 4.340 -0.000 0.000 0.260 86 L C -1.343 175.293 176.870 -0.390 0.000 1.002 86 L CA -0.491 54.099 54.840 -0.417 0.000 0.818 86 L CB 1.952 43.938 42.059 -0.122 0.000 1.369 86 L HN 0.060 nan 8.230 nan 0.000 0.412 87 K N 2.775 122.893 120.400 -0.469 0.000 2.498 87 K HA 0.776 5.096 4.320 -0.000 0.000 0.254 87 K C -1.935 174.687 176.600 0.037 0.000 0.933 87 K CA -0.267 55.984 56.287 -0.060 0.000 0.806 87 K CB 2.053 34.706 32.500 0.255 0.000 1.301 87 K HN 0.669 nan 8.250 nan 0.000 0.432 88 L N 4.170 125.425 121.223 0.054 0.000 2.529 88 L HA 0.501 4.841 4.340 -0.000 0.000 0.258 88 L C -1.713 175.188 176.870 0.051 0.000 1.032 88 L CA -0.313 54.553 54.840 0.044 0.000 0.899 88 L CB 0.895 42.925 42.059 -0.049 0.000 1.174 88 L HN 0.555 nan 8.230 nan 0.000 0.458 89 I N 3.688 124.308 120.570 0.083 0.000 2.312 89 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 89 I C -0.196 175.931 176.117 0.016 0.000 1.031 89 I CA -0.134 61.202 61.300 0.060 0.000 1.293 89 I CB 0.981 39.037 38.000 0.094 0.000 1.403 89 I HN 0.322 nan 8.210 nan 0.000 0.484 90 K N 6.022 126.423 120.400 0.002 0.000 2.394 90 K HA 0.715 5.035 4.320 -0.000 0.000 0.260 90 K C -0.552 176.003 176.600 -0.075 0.000 0.967 90 K CA -0.650 55.624 56.287 -0.021 0.000 0.855 90 K CB 1.554 34.056 32.500 0.003 0.000 1.101 90 K HN 0.298 nan 8.250 nan 0.000 0.433 91 R N 2.427 122.839 120.500 -0.146 0.000 2.538 91 R HA 0.475 4.814 4.340 -0.000 0.000 0.292 91 R C -1.774 174.273 176.300 -0.420 0.000 1.008 91 R CA -0.623 55.279 56.100 -0.331 0.000 0.896 91 R CB 1.045 31.060 30.300 -0.475 0.000 1.187 91 R HN 0.624 nan 8.270 nan 0.000 0.440 92 L N 4.809 125.801 121.223 -0.385 0.000 2.316 92 L HA 0.542 4.882 4.340 -0.000 0.000 0.280 92 L C -1.482 175.258 176.870 -0.217 0.000 1.006 92 L CA -0.594 54.103 54.840 -0.239 0.000 0.836 92 L CB 0.545 42.529 42.059 -0.126 0.000 1.221 92 L HN 0.610 nan 8.230 nan 0.000 0.418 93 Y N 3.999 124.348 120.300 0.081 0.000 2.308 93 Y HA 0.564 5.114 4.550 0.000 0.000 0.329 93 Y C 0.073 176.044 175.900 0.119 0.000 1.111 93 Y CA -0.552 57.603 58.100 0.091 0.000 1.179 93 Y CB 1.682 40.246 38.460 0.172 0.000 1.201 93 Y HN 0.251 nan 8.280 nan 0.000 0.483 94 V N 2.925 122.964 119.914 0.209 0.000 2.656 94 V HA 0.208 4.328 4.120 -0.000 0.000 0.307 94 V C -0.644 175.473 176.094 0.039 0.000 1.051 94 V CA -1.154 61.220 62.300 0.123 0.000 0.893 94 V CB 2.105 33.958 31.823 0.051 0.000 0.999 94 V HN 0.677 nan 8.190 nan 0.000 0.426 95 D N 2.685 123.137 120.400 0.087 0.000 2.345 95 D HA 0.219 4.859 4.640 -0.000 0.000 0.247 95 D C 1.200 177.494 176.300 -0.009 0.000 1.108 95 D CA -0.030 53.980 54.000 0.017 0.000 0.894 95 D CB 1.163 42.059 40.800 0.160 0.000 1.203 95 D HN 0.474 nan 8.370 nan 0.000 0.430 96 K N 1.004 121.381 120.400 -0.038 0.000 2.059 96 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 96 K C 1.983 178.578 176.600 -0.007 0.000 1.050 96 K CA 1.616 57.889 56.287 -0.023 0.000 0.927 96 K CB -0.391 32.091 32.500 -0.030 0.000 0.714 96 K HN 0.590 nan 8.250 nan 0.000 0.447 97 S N 1.216 116.917 115.700 0.001 0.000 2.444 97 S HA -0.176 4.294 4.470 -0.000 0.000 0.244 97 S C 1.042 175.640 174.600 -0.003 0.000 1.025 97 S CA 0.935 59.137 58.200 0.004 0.000 0.995 97 S CB -0.586 62.623 63.200 0.015 0.000 0.781 97 S HN 0.217 nan 8.310 nan 0.000 0.496 98 L N 2.602 123.821 121.223 -0.008 0.000 2.358 98 L HA 0.346 4.686 4.340 -0.000 0.000 0.274 98 L C 0.180 177.041 176.870 -0.016 0.000 1.136 98 L CA -0.542 54.283 54.840 -0.024 0.000 0.970 98 L CB -0.235 41.797 42.059 -0.047 0.000 1.314 98 L HN 0.118 nan 8.230 nan 0.000 0.427 99 N N 3.355 122.049 118.700 -0.009 0.000 2.416 99 N HA 0.123 4.863 4.740 -0.000 0.000 0.271 99 N C -0.548 174.965 175.510 0.004 0.000 1.245 99 N CA 0.011 53.062 53.050 0.003 0.000 0.940 99 N CB 0.382 38.871 38.487 0.005 0.000 1.175 99 N HN 0.395 nan 8.380 nan 0.000 0.483 100 L N 2.471 123.708 121.223 0.023 0.000 2.367 100 L HA 0.196 4.536 4.340 -0.000 0.000 0.275 100 L C 0.721 177.642 176.870 0.085 0.000 1.129 100 L CA -0.780 54.088 54.840 0.047 0.000 0.839 100 L CB 0.611 42.741 42.059 0.118 0.000 1.133 100 L HN 0.576 nan 8.230 nan 0.000 0.453 101 S N -0.118 115.632 115.700 0.084 0.000 2.544 101 S HA -0.037 4.433 4.470 -0.000 0.000 0.290 101 S C 1.374 176.065 174.600 0.152 0.000 1.276 101 S CA -0.160 58.102 58.200 0.103 0.000 1.075 101 S CB 0.905 64.164 63.200 0.098 0.000 0.849 101 S HN 0.840 nan 8.310 nan 0.000 0.494 102 T N -0.196 114.418 114.554 0.099 0.000 2.897 102 T HA -0.185 4.165 4.350 -0.000 0.000 0.271 102 T C 1.393 176.144 174.700 0.086 0.000 1.084 102 T CA 1.332 63.482 62.100 0.084 0.000 1.123 102 T CB -0.474 68.425 68.868 0.052 0.000 0.865 102 T HN 0.728 nan 8.240 nan 0.000 0.496 103 E N 0.944 121.205 120.200 0.101 0.000 2.051 103 E HA -0.100 4.249 4.350 -0.000 0.000 0.192 103 E C 1.686 178.356 176.600 0.117 0.000 0.991 103 E CA 1.239 57.695 56.400 0.093 0.000 0.799 103 E CB -0.872 28.886 29.700 0.096 0.000 0.748 103 E HN 0.602 nan 8.360 nan 0.000 0.449 104 F N 0.581 120.548 119.950 0.029 0.000 2.186 104 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 104 F C 1.927 177.750 175.800 0.039 0.000 1.090 104 F CA 1.431 59.452 58.000 0.036 0.000 1.307 104 F CB -0.147 38.873 39.000 0.034 0.000 1.019 104 F HN 0.055 nan 8.300 nan 0.000 0.489 105 I N 0.078 120.658 120.570 0.017 0.000 2.286 105 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 105 I C 2.532 178.580 176.117 -0.115 0.000 1.115 105 I CA 1.500 62.755 61.300 -0.075 0.000 1.392 105 I CB -0.710 37.323 38.000 0.054 0.000 1.065 105 I HN 0.300 nan 8.210 nan 0.000 0.418 106 S N -0.911 114.752 115.700 -0.061 0.000 2.406 106 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 106 S C 2.046 176.603 174.600 -0.072 0.000 1.030 106 S CA 0.909 59.081 58.200 -0.047 0.000 0.958 106 S CB -0.357 62.835 63.200 -0.014 0.000 0.811 106 S HN 0.298 nan 8.310 nan 0.000 0.489 107 S N 1.900 117.544 115.700 -0.093 0.000 2.493 107 S HA -0.054 4.416 4.470 -0.000 0.000 0.243 107 S C 1.346 175.877 174.600 -0.116 0.000 0.991 107 S CA 1.476 59.624 58.200 -0.086 0.000 0.957 107 S CB -0.614 62.552 63.200 -0.057 0.000 0.756 107 S HN 0.890 nan 8.310 nan 0.000 0.521 108 T N -3.034 111.413 114.554 -0.178 0.000 3.332 108 T HA 0.373 4.723 4.350 -0.000 0.000 0.304 108 T C 1.049 175.729 174.700 -0.032 0.000 0.971 108 T CA -0.554 61.504 62.100 -0.069 0.000 0.954 108 T CB 0.283 69.045 68.868 -0.176 0.000 1.175 108 T HN -0.050 nan 8.240 nan 0.000 0.519 109 K N 2.220 122.584 120.400 -0.060 0.000 2.057 109 K HA 0.105 4.425 4.320 -0.000 0.000 0.206 109 K C 2.087 178.673 176.600 -0.023 0.000 1.050 109 K CA 1.056 57.323 56.287 -0.033 0.000 0.935 109 K CB -0.013 32.469 32.500 -0.030 0.000 0.715 109 K HN 0.449 nan 8.250 nan 0.000 0.439 110 R N -0.442 120.035 120.500 -0.040 0.000 2.075 110 R HA 0.026 4.366 4.340 -0.000 0.000 0.220 110 R C -0.553 175.687 176.300 -0.100 0.000 1.118 110 R CA 0.511 56.583 56.100 -0.045 0.000 0.986 110 R CB -1.147 29.137 30.300 -0.026 0.000 0.884 110 R HN 0.134 nan 8.270 nan 0.000 0.439 111 P HA -0.155 nan 4.420 nan 0.000 0.216 111 P C -0.253 176.698 177.300 -0.581 0.000 1.153 111 P CA 1.379 64.216 63.100 -0.440 0.000 0.858 111 P CB 0.116 31.431 31.700 -0.643 0.000 0.789 112 Y N -1.429 118.845 120.300 -0.044 0.000 2.919 112 Y HA 0.563 5.113 4.550 -0.000 0.000 0.341 112 Y C 1.407 177.275 175.900 -0.053 0.000 1.045 112 Y CA -1.172 56.894 58.100 -0.057 0.000 1.218 112 Y CB -0.569 37.837 38.460 -0.090 0.000 1.137 112 Y HN -0.046 nan 8.280 nan 0.000 0.577 113 A N 2.722 125.573 122.820 0.051 0.000 3.102 113 A HA -0.241 4.079 4.320 -0.000 0.000 0.189 113 A C 1.472 179.077 177.584 0.035 0.000 0.842 113 A CA 1.419 53.473 52.037 0.028 0.000 1.137 113 A CB -0.254 18.756 19.000 0.017 0.000 0.746 113 A HN 0.702 nan 8.150 nan 0.000 0.537 114 K N 0.589 121.005 120.400 0.028 0.000 2.708 114 K HA 0.148 4.468 4.320 -0.000 0.000 0.219 114 K C 0.438 177.038 176.600 -0.001 0.000 1.068 114 K CA 0.252 56.551 56.287 0.020 0.000 1.212 114 K CB 0.142 32.657 32.500 0.025 0.000 0.978 114 K HN 0.592 nan 8.250 nan 0.000 0.475 115 E N 0.706 120.911 120.200 0.010 0.000 2.489 115 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 115 E C 0.012 176.556 176.600 -0.092 0.000 1.057 115 E CA 0.238 56.618 56.400 -0.034 0.000 0.866 115 E CB 0.366 30.085 29.700 0.032 0.000 0.916 115 E HN 0.232 nan 8.360 nan 0.000 0.500 116 L N 1.782 122.973 121.223 -0.053 0.000 2.388 116 L HA 0.338 4.678 4.340 -0.000 0.000 0.267 116 L C -1.017 175.848 176.870 -0.008 0.000 0.995 116 L CA -0.343 54.469 54.840 -0.046 0.000 0.864 116 L CB 1.466 43.519 42.059 -0.011 0.000 1.216 116 L HN -0.111 nan 8.230 nan 0.000 0.430 117 E N 2.211 122.406 120.200 -0.008 0.000 2.207 117 E HA 0.515 4.865 4.350 -0.000 0.000 0.270 117 E C -1.219 175.469 176.600 0.147 0.000 0.927 117 E CA -0.551 55.910 56.400 0.102 0.000 0.799 117 E CB 2.071 31.906 29.700 0.225 0.000 1.172 117 E HN 0.411 nan 8.360 nan 0.000 0.404 118 T N 2.382 116.986 114.554 0.084 0.000 2.807 118 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 118 T C -0.587 174.076 174.700 -0.060 0.000 0.993 118 T CA -0.619 61.494 62.100 0.021 0.000 0.970 118 T CB 1.105 69.981 68.868 0.014 0.000 0.950 118 T HN 0.380 nan 8.240 nan 0.000 0.441 119 V N -0.161 119.635 119.914 -0.196 0.000 3.105 119 V HA 0.792 4.912 4.120 -0.000 0.000 0.311 119 V C -1.480 174.390 176.094 -0.373 0.000 1.287 119 V CA -1.218 60.887 62.300 -0.324 0.000 1.066 119 V CB 2.265 33.770 31.823 -0.529 0.000 1.105 119 V HN 0.629 nan 8.190 nan 0.000 0.462 120 D N -0.364 119.835 120.400 -0.336 0.000 2.472 120 D HA 0.523 5.163 4.640 -0.000 0.000 0.234 120 D C 0.043 176.242 176.300 -0.168 0.000 1.088 120 D CA -0.385 53.492 54.000 -0.205 0.000 0.882 120 D CB 0.775 41.515 40.800 -0.099 0.000 1.037 120 D HN 0.403 nan 8.370 nan 0.000 0.520 121 F N 1.865 121.795 119.950 -0.033 0.000 2.367 121 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 121 F C 2.010 177.794 175.800 -0.027 0.000 1.094 121 F CA 0.581 58.560 58.000 -0.036 0.000 1.409 121 F CB 0.007 38.987 39.000 -0.032 0.000 1.064 121 F HN 0.242 nan 8.300 nan 0.000 0.528 122 K N 0.220 120.713 120.400 0.155 0.000 2.005 122 K HA -0.062 4.258 4.320 -0.000 0.000 0.214 122 K C 1.239 177.868 176.600 0.050 0.000 1.030 122 K CA 1.333 57.670 56.287 0.084 0.000 0.955 122 K CB -0.389 32.145 32.500 0.058 0.000 0.767 122 K HN -0.000 nan 8.250 nan 0.000 0.446 123 D N 0.946 121.363 120.400 0.028 0.000 2.371 123 D HA -0.052 4.588 4.640 -0.000 0.000 0.234 123 D C 0.606 176.912 176.300 0.009 0.000 1.049 123 D CA 0.775 54.784 54.000 0.014 0.000 0.907 123 D CB 0.305 41.108 40.800 0.005 0.000 0.891 123 D HN 0.064 nan 8.370 nan 0.000 0.531 124 K N 0.194 120.602 120.400 0.015 0.000 2.702 124 K HA 0.080 4.400 4.320 -0.000 0.000 0.182 124 K C 1.277 177.890 176.600 0.022 0.000 1.167 124 K CA -0.173 56.116 56.287 0.003 0.000 1.128 124 K CB 0.596 33.081 32.500 -0.026 0.000 0.838 124 K HN -0.003 nan 8.250 nan 0.000 0.491 125 L N 1.646 122.907 121.223 0.063 0.000 2.151 125 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 125 L C 1.940 178.848 176.870 0.062 0.000 1.084 125 L CA 2.081 56.984 54.840 0.106 0.000 0.764 125 L CB 0.048 42.159 42.059 0.088 0.000 0.891 125 L HN 0.148 nan 8.230 nan 0.000 0.435 126 E N 0.117 120.335 120.200 0.030 0.000 1.999 126 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 126 E C 2.160 178.763 176.600 0.006 0.000 0.995 126 E CA 1.701 58.111 56.400 0.016 0.000 0.825 126 E CB -0.453 29.253 29.700 0.009 0.000 0.777 126 E HN 0.588 nan 8.360 nan 0.000 0.459 127 E N -0.653 119.543 120.200 -0.006 0.000 2.130 127 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 127 E C 1.862 178.443 176.600 -0.033 0.000 0.998 127 E CA 1.741 58.130 56.400 -0.018 0.000 0.806 127 E CB -0.099 29.588 29.700 -0.023 0.000 0.738 127 E HN 0.261 nan 8.360 nan 0.000 0.459 128 T N 0.996 115.523 114.554 -0.044 0.000 2.635 128 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 128 T C 1.664 176.326 174.700 -0.063 0.000 1.040 128 T CA 1.678 63.723 62.100 -0.091 0.000 1.156 128 T CB -0.128 68.670 68.868 -0.117 0.000 0.863 128 T HN 0.198 nan 8.240 nan 0.000 0.430 129 K N 0.364 120.766 120.400 0.003 0.000 2.442 129 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 129 K C 2.325 178.923 176.600 -0.003 0.000 1.042 129 K CA 0.773 57.067 56.287 0.012 0.000 0.958 129 K CB -0.129 32.391 32.500 0.035 0.000 0.766 129 K HN 0.400 nan 8.250 nan 0.000 0.474 130 G N 0.671 109.465 108.800 -0.011 0.000 2.545 130 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 130 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 130 G C 1.354 176.248 174.900 -0.010 0.000 1.144 130 G CA -0.101 44.996 45.100 -0.005 0.000 0.813 130 G HN 0.160 nan 8.290 nan 0.000 0.531 131 Q N 0.206 119.989 119.800 -0.030 0.000 2.083 131 Q HA 0.022 4.362 4.340 -0.000 0.000 0.198 131 Q C 2.431 178.414 176.000 -0.028 0.000 0.969 131 Q CA 0.715 56.500 55.803 -0.031 0.000 0.838 131 Q CB -0.123 28.583 28.738 -0.054 0.000 0.900 131 Q HN 0.497 nan 8.270 nan 0.000 0.436 132 I N 1.233 121.759 120.570 -0.073 0.000 2.094 132 I HA -0.298 3.872 4.170 -0.000 0.000 0.234 132 I C 2.249 178.381 176.117 0.025 0.000 1.063 132 I CA 0.970 62.227 61.300 -0.071 0.000 1.328 132 I CB -0.591 37.286 38.000 -0.204 0.000 1.058 132 I HN 0.237 nan 8.210 nan 0.000 0.400 133 N N 0.996 119.709 118.700 0.022 0.000 2.111 133 N HA -0.289 4.451 4.740 -0.000 0.000 0.197 133 N C 1.580 177.125 175.510 0.059 0.000 1.011 133 N CA 2.133 55.212 53.050 0.049 0.000 0.880 133 N CB -0.662 37.846 38.487 0.036 0.000 1.031 133 N HN 0.369 nan 8.380 nan 0.000 0.444 134 N N 0.164 118.889 118.700 0.042 0.000 2.148 134 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 134 N C 1.769 177.315 175.510 0.061 0.000 1.031 134 N CA 1.219 54.295 53.050 0.043 0.000 0.848 134 N CB -0.370 38.133 38.487 0.027 0.000 1.005 134 N HN 0.069 nan 8.380 nan 0.000 0.427 135 S N 0.157 115.896 115.700 0.065 0.000 2.389 135 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 135 S C 1.871 176.540 174.600 0.115 0.000 1.048 135 S CA 1.483 59.737 58.200 0.089 0.000 1.117 135 S CB -0.560 62.707 63.200 0.113 0.000 1.020 135 S HN 0.330 nan 8.310 nan 0.000 0.430 136 I N 2.169 122.823 120.570 0.140 0.000 2.361 136 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 136 I C 2.494 178.709 176.117 0.164 0.000 1.133 136 I CA 1.303 62.701 61.300 0.162 0.000 1.413 136 I CB -1.343 36.758 38.000 0.170 0.000 1.073 136 I HN 0.445 nan 8.210 nan 0.000 0.424 137 K N 1.095 121.572 120.400 0.129 0.000 2.362 137 K HA -0.170 4.150 4.320 -0.000 0.000 0.200 137 K C 0.981 177.630 176.600 0.080 0.000 1.046 137 K CA 1.194 57.546 56.287 0.109 0.000 0.952 137 K CB 0.136 32.680 32.500 0.073 0.000 0.753 137 K HN 0.375 nan 8.250 nan 0.000 0.466 138 D N 0.353 120.804 120.400 0.085 0.000 2.323 138 D HA -0.007 4.633 4.640 -0.000 0.000 0.218 138 D C 2.009 178.366 176.300 0.096 0.000 0.973 138 D CA 0.302 54.345 54.000 0.071 0.000 0.890 138 D CB -0.014 40.822 40.800 0.060 0.000 1.011 138 D HN 0.169 nan 8.370 nan 0.000 0.499 139 L N 1.254 122.549 121.223 0.121 0.000 2.201 139 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 139 L C 1.994 178.984 176.870 0.199 0.000 1.105 139 L CA 1.286 56.212 54.840 0.143 0.000 0.775 139 L CB -0.662 41.480 42.059 0.139 0.000 0.913 139 L HN 0.082 nan 8.230 nan 0.000 0.440 140 T N -5.098 109.585 114.554 0.215 0.000 3.223 140 T HA 0.078 4.428 4.350 -0.000 0.000 0.259 140 T C 0.295 175.049 174.700 0.090 0.000 1.015 140 T CA -0.478 61.781 62.100 0.264 0.000 0.908 140 T CB -0.243 68.844 68.868 0.365 0.000 1.054 140 T HN 0.182 nan 8.240 nan 0.000 0.567 141 D N 1.654 122.115 120.400 0.102 0.000 2.692 141 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 141 D C 1.368 177.609 176.300 -0.099 0.000 1.172 141 D CA 1.569 55.589 54.000 0.033 0.000 0.636 141 D CB -1.692 39.170 40.800 0.103 0.000 1.028 141 D HN 0.948 nan 8.370 nan 0.000 0.419 142 G N -0.696 108.050 108.800 -0.090 0.000 2.184 142 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.264 142 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.264 142 G C 0.900 175.618 174.900 -0.303 0.000 0.975 142 G CA 0.635 45.635 45.100 -0.166 0.000 0.642 142 G HN 0.597 nan 8.290 nan 0.000 0.536 143 H N -1.079 117.747 119.070 -0.407 0.000 2.428 143 H HA 0.131 4.687 4.556 0.000 0.000 0.296 143 H C 0.495 175.468 175.328 -0.590 0.000 1.062 143 H CA 1.065 56.732 56.048 -0.635 0.000 1.350 143 H CB 0.134 29.237 29.762 -1.098 0.000 1.403 143 H HN 0.467 nan 8.280 nan 0.000 0.533 144 F N 1.319 121.285 119.950 0.026 0.000 2.307 144 F HA 0.134 4.661 4.527 -0.000 0.000 0.369 144 F C 1.145 176.958 175.800 0.022 0.000 1.076 144 F CA -0.747 57.277 58.000 0.040 0.000 1.149 144 F CB 1.536 40.580 39.000 0.073 0.000 1.410 144 F HN -0.120 nan 8.300 nan 0.000 0.481 145 E N 2.136 122.431 120.200 0.157 0.000 2.002 145 E HA -0.175 4.175 4.350 -0.000 0.000 0.205 145 E C -0.104 176.559 176.600 0.105 0.000 1.020 145 E CA 1.662 58.116 56.400 0.090 0.000 0.856 145 E CB 0.031 29.762 29.700 0.051 0.000 0.788 145 E HN 0.439 nan 8.360 nan 0.000 0.477 146 N N -0.057 118.705 118.700 0.105 0.000 2.626 146 N HA 0.175 4.915 4.740 -0.000 0.000 0.242 146 N C -0.144 175.418 175.510 0.087 0.000 1.005 146 N CA -0.122 52.977 53.050 0.082 0.000 0.905 146 N CB 1.255 39.775 38.487 0.056 0.000 1.128 146 N HN 0.065 nan 8.380 nan 0.000 0.512 147 I N 1.788 122.407 120.570 0.081 0.000 2.916 147 I HA 0.043 4.213 4.170 -0.000 0.000 0.267 147 I C -0.425 175.710 176.117 0.030 0.000 1.263 147 I CA 0.936 62.257 61.300 0.035 0.000 1.471 147 I CB 0.012 38.023 38.000 0.020 0.000 1.089 147 I HN 0.396 nan 8.210 nan 0.000 0.468 148 L N 0.064 121.311 121.223 0.040 0.000 2.322 148 L HA 0.629 4.969 4.340 -0.000 0.000 0.279 148 L C 0.626 177.510 176.870 0.023 0.000 1.036 148 L CA -0.532 54.326 54.840 0.029 0.000 0.807 148 L CB 1.237 43.313 42.059 0.028 0.000 1.226 148 L HN 0.001 nan 8.230 nan 0.000 0.433 149 A N 1.727 124.555 122.820 0.014 0.000 3.516 149 A HA 0.292 4.612 4.320 -0.000 0.000 0.164 149 A C 0.675 178.261 177.584 0.004 0.000 1.887 149 A CA -0.048 51.995 52.037 0.011 0.000 0.978 149 A CB 0.103 19.107 19.000 0.007 0.000 1.863 149 A HN 0.791 nan 8.150 nan 0.000 0.697 150 D N -0.602 119.798 120.400 -0.001 0.000 2.290 150 D HA -0.007 4.633 4.640 -0.000 0.000 0.224 150 D C 0.490 176.783 176.300 -0.013 0.000 0.967 150 D CA 0.744 54.741 54.000 -0.005 0.000 0.893 150 D CB -0.017 40.780 40.800 -0.004 0.000 1.037 150 D HN 0.419 nan 8.370 nan 0.000 0.477 151 N N 0.445 119.135 118.700 -0.017 0.000 2.203 151 N HA 0.096 4.836 4.740 -0.000 0.000 0.207 151 N C 1.272 176.760 175.510 -0.036 0.000 1.130 151 N CA -0.014 53.020 53.050 -0.027 0.000 0.861 151 N CB 1.082 39.554 38.487 -0.025 0.000 1.005 151 N HN -0.109 nan 8.380 nan 0.000 0.507 152 S N 0.337 116.019 115.700 -0.031 0.000 2.374 152 S HA -0.091 4.378 4.470 -0.000 0.000 0.227 152 S C 1.167 175.727 174.600 -0.068 0.000 1.037 152 S CA 1.061 59.240 58.200 -0.036 0.000 1.024 152 S CB 0.056 63.245 63.200 -0.019 0.000 0.861 152 S HN 0.346 nan 8.310 nan 0.000 0.456 153 V N -0.143 119.720 119.914 -0.084 0.000 3.114 153 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 153 V C -0.770 175.250 176.094 -0.123 0.000 1.168 153 V CA -1.165 61.042 62.300 -0.155 0.000 1.015 153 V CB 2.322 34.001 31.823 -0.240 0.000 1.050 153 V HN 0.408 nan 8.190 nan 0.000 0.433 154 N N -0.497 118.110 118.700 -0.156 0.000 3.574 154 N HA 0.296 5.036 4.740 -0.000 0.000 0.340 154 N C 0.084 175.550 175.510 -0.074 0.000 1.650 154 N CA -0.002 52.997 53.050 -0.086 0.000 0.762 154 N CB 0.627 39.077 38.487 -0.061 0.000 2.206 154 N HN 0.597 nan 8.380 nan 0.000 0.621 155 D N -0.472 119.912 120.400 -0.026 0.000 2.264 155 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 155 D C 0.411 176.711 176.300 -0.001 0.000 0.966 155 D CA 1.294 55.300 54.000 0.009 0.000 0.864 155 D CB 0.246 41.052 40.800 0.010 0.000 0.933 155 D HN 0.434 nan 8.370 nan 0.000 0.499 156 Q N 0.436 120.210 119.800 -0.043 0.000 2.212 156 Q HA 0.076 4.416 4.340 -0.000 0.000 0.213 156 Q C -0.727 175.219 176.000 -0.090 0.000 0.874 156 Q CA 0.049 55.826 55.803 -0.044 0.000 0.965 156 Q CB 0.343 29.058 28.738 -0.038 0.000 1.074 156 Q HN -0.131 nan 8.270 nan 0.000 0.473 157 T N 0.875 115.320 114.554 -0.182 0.000 2.749 157 T HA 0.210 4.560 4.350 -0.000 0.000 0.295 157 T C 0.595 175.218 174.700 -0.128 0.000 0.936 157 T CA -0.545 61.352 62.100 -0.337 0.000 1.060 157 T CB 1.032 69.340 68.868 -0.932 0.000 0.904 157 T HN 0.086 nan 8.240 nan 0.000 0.500 158 K N 2.820 123.187 120.400 -0.055 0.000 2.159 158 K HA 0.325 4.645 4.320 -0.000 0.000 0.210 158 K C 0.656 177.308 176.600 0.086 0.000 1.026 158 K CA 0.663 56.971 56.287 0.036 0.000 0.959 158 K CB 0.242 32.715 32.500 -0.046 0.000 0.890 158 K HN 0.483 nan 8.250 nan 0.000 0.459 159 I N 2.026 122.589 120.570 -0.013 0.000 2.406 159 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 159 I C -1.118 175.029 176.117 0.049 0.000 0.999 159 I CA -1.046 60.256 61.300 0.004 0.000 1.124 159 I CB 1.873 39.771 38.000 -0.171 0.000 1.289 159 I HN -0.055 nan 8.210 nan 0.000 0.441 160 L N 8.211 129.534 121.223 0.166 0.000 2.372 160 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 160 L C -0.939 176.038 176.870 0.178 0.000 0.989 160 L CA -0.409 54.533 54.840 0.169 0.000 0.841 160 L CB 1.663 43.862 42.059 0.235 0.000 1.225 160 L HN 0.288 nan 8.230 nan 0.000 0.414 161 V N 6.180 126.160 119.914 0.111 0.000 2.368 161 V HA 0.405 4.525 4.120 -0.000 0.000 0.266 161 V C -0.231 175.921 176.094 0.096 0.000 1.045 161 V CA -0.445 61.899 62.300 0.074 0.000 0.899 161 V CB 1.329 33.196 31.823 0.074 0.000 1.006 161 V HN 0.507 nan 8.190 nan 0.000 0.470 162 V N 5.316 125.269 119.914 0.066 0.000 2.384 162 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 162 V C -0.020 176.081 176.094 0.011 0.000 1.020 162 V CA -0.734 61.610 62.300 0.074 0.000 0.850 162 V CB 1.383 33.302 31.823 0.160 0.000 0.987 162 V HN 0.901 nan 8.190 nan 0.000 0.436 163 N N 3.493 122.184 118.700 -0.014 0.000 2.564 163 N HA 0.672 5.412 4.740 -0.000 0.000 0.248 163 N C -0.529 174.830 175.510 -0.252 0.000 0.986 163 N CA -0.303 52.684 53.050 -0.106 0.000 0.921 163 N CB 1.974 40.398 38.487 -0.106 0.000 1.136 163 N HN 0.794 nan 8.380 nan 0.000 0.509 164 A N 1.903 124.623 122.820 -0.167 0.000 2.318 164 A HA 0.875 5.195 4.320 -0.000 0.000 0.324 164 A C -0.695 176.927 177.584 0.062 0.000 1.170 164 A CA -0.535 51.349 52.037 -0.256 0.000 0.810 164 A CB 1.117 19.957 19.000 -0.266 0.000 1.198 164 A HN 0.616 nan 8.150 nan 0.000 0.484 165 A N 1.612 124.583 122.820 0.252 0.000 2.520 165 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 165 A C -1.069 176.922 177.584 0.679 0.000 1.051 165 A CA -0.453 51.846 52.037 0.437 0.000 0.690 165 A CB 0.963 20.142 19.000 0.297 0.000 1.281 165 A HN 1.998 nan 8.150 nan 0.000 0.402 166 Y N -0.294 120.213 120.300 0.344 0.000 2.615 166 Y HA 0.872 5.422 4.550 0.000 0.000 0.341 166 Y C -1.718 174.229 175.900 0.077 0.000 1.089 166 Y CA -2.115 56.030 58.100 0.074 0.000 1.049 166 Y CB 1.678 39.953 38.460 -0.308 0.000 1.296 166 Y HN 1.100 nan 8.280 nan 0.000 0.470 167 F N 2.372 122.038 119.950 -0.472 0.000 2.767 167 F HA 0.538 5.064 4.527 -0.001 0.000 0.341 167 F C -2.343 173.145 175.800 -0.521 0.000 1.192 167 F CA -1.271 56.350 58.000 -0.632 0.000 1.127 167 F CB 1.164 39.784 39.000 -0.634 0.000 1.388 167 F HN 0.512 nan 8.300 nan 0.000 0.574 168 V N 5.670 125.052 119.914 -0.888 0.000 2.318 168 V HA 0.553 4.673 4.120 -0.000 0.000 0.271 168 V C 0.802 176.071 176.094 -1.375 0.000 1.030 168 V CA -0.296 61.483 62.300 -0.868 0.000 0.844 168 V CB 1.027 32.614 31.823 -0.393 0.000 1.015 168 V HN 0.987 nan 8.190 nan 0.000 0.460 169 G N 4.138 111.954 108.800 -1.639 0.000 2.361 169 G HA2 0.322 4.282 3.960 -0.000 0.000 0.260 169 G HA3 0.322 4.282 3.960 -0.000 0.000 0.260 169 G C -0.256 174.118 174.900 -0.876 0.000 1.261 169 G CA -0.228 43.892 45.100 -1.633 0.000 0.897 169 G HN 0.640 nan 8.290 nan 0.000 0.499 170 K N 2.839 122.917 120.400 -0.537 0.000 2.394 170 K HA 0.269 4.589 4.320 -0.000 0.000 0.260 170 K C -0.525 176.171 176.600 0.161 0.000 0.967 170 K CA -0.888 55.308 56.287 -0.153 0.000 0.855 170 K CB 1.072 33.555 32.500 -0.028 0.000 1.101 170 K HN 0.573 nan 8.250 nan 0.000 0.433 171 W N 3.693 125.180 121.300 0.311 0.000 1.992 171 W HA 0.109 4.770 4.660 0.003 0.000 0.360 171 W C 1.708 178.368 176.519 0.236 0.000 1.369 171 W CA -0.546 56.970 57.345 0.284 0.000 1.403 171 W CB 0.397 29.974 29.460 0.195 0.000 1.215 171 W HN 0.544 nan 8.180 nan 0.000 0.643 172 M N 0.344 120.246 119.600 0.504 0.000 2.216 172 M HA 0.049 4.529 4.480 -0.000 0.000 0.264 172 M C 0.015 176.441 176.300 0.211 0.000 1.080 172 M CA 1.599 57.083 55.300 0.307 0.000 1.153 172 M CB 0.046 32.782 32.600 0.226 0.000 1.356 172 M HN 0.167 nan 8.290 nan 0.000 0.432 173 K N 2.704 123.204 120.400 0.167 0.000 2.334 173 K HA 0.211 4.531 4.320 -0.000 0.000 0.265 173 K C -0.777 175.830 176.600 0.012 0.000 1.039 173 K CA -0.477 55.820 56.287 0.015 0.000 0.920 173 K CB 1.259 33.681 32.500 -0.131 0.000 1.160 173 K HN 0.221 nan 8.250 nan 0.000 0.451 174 K N 1.696 122.145 120.400 0.082 0.000 2.180 174 K HA 0.220 4.540 4.320 -0.000 0.000 0.251 174 K C -0.817 175.788 176.600 0.009 0.000 1.014 174 K CA -0.193 56.202 56.287 0.179 0.000 0.913 174 K CB 0.446 33.059 32.500 0.188 0.000 1.008 174 K HN 0.117 nan 8.250 nan 0.000 0.490 175 F N 0.120 120.115 119.950 0.074 0.000 2.458 175 F HA 0.234 4.762 4.527 0.001 0.000 0.330 175 F C 0.702 176.524 175.800 0.038 0.000 1.082 175 F CA -0.658 57.355 58.000 0.021 0.000 0.995 175 F CB 2.083 41.089 39.000 0.011 0.000 1.170 175 F HN 0.576 nan 8.300 nan 0.000 0.478 176 S N 1.505 117.325 115.700 0.201 0.000 2.513 176 S HA 0.138 4.608 4.470 -0.000 0.000 0.276 176 S C 0.998 175.673 174.600 0.124 0.000 1.254 176 S CA -0.555 57.719 58.200 0.124 0.000 1.053 176 S CB 0.523 63.767 63.200 0.072 0.000 0.958 176 S HN 0.698 nan 8.310 nan 0.000 0.491 177 E N 2.709 122.964 120.200 0.092 0.000 2.153 177 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 177 E C 1.957 178.589 176.600 0.054 0.000 0.988 177 E CA 1.445 57.886 56.400 0.067 0.000 0.811 177 E CB -0.206 29.523 29.700 0.049 0.000 0.746 177 E HN 0.859 nan 8.360 nan 0.000 0.466 178 S N 0.892 116.622 115.700 0.050 0.000 2.474 178 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 178 S C 1.576 176.203 174.600 0.045 0.000 0.997 178 S CA 0.673 58.897 58.200 0.040 0.000 0.949 178 S CB 0.064 63.284 63.200 0.033 0.000 0.766 178 S HN 0.119 nan 8.310 nan 0.000 0.517 179 E N 1.269 121.506 120.200 0.062 0.000 2.415 179 E HA 0.143 4.493 4.350 -0.000 0.000 0.197 179 E C 0.059 176.701 176.600 0.071 0.000 1.007 179 E CA 0.247 56.689 56.400 0.070 0.000 0.890 179 E CB -0.033 29.723 29.700 0.092 0.000 0.891 179 E HN 0.428 nan 8.360 nan 0.000 0.496 180 T N 3.241 117.832 114.554 0.061 0.000 2.870 180 T HA 0.207 4.557 4.350 -0.000 0.000 0.300 180 T C 0.323 175.043 174.700 0.033 0.000 0.989 180 T CA 0.153 62.274 62.100 0.036 0.000 1.139 180 T CB 0.494 69.370 68.868 0.013 0.000 0.920 180 T HN 0.053 nan 8.240 nan 0.000 0.537 181 K N 1.941 122.361 120.400 0.034 0.000 2.542 181 K HA 0.398 4.718 4.320 -0.000 0.000 0.259 181 K C -1.160 175.466 176.600 0.044 0.000 0.932 181 K CA -1.046 55.264 56.287 0.037 0.000 0.820 181 K CB 1.995 34.519 32.500 0.039 0.000 1.345 181 K HN 0.421 nan 8.250 nan 0.000 0.432 182 E N 1.638 121.865 120.200 0.044 0.000 2.376 182 E HA 0.163 4.513 4.350 -0.000 0.000 0.266 182 E C -0.533 176.105 176.600 0.062 0.000 1.009 182 E CA 0.167 56.599 56.400 0.053 0.000 0.902 182 E CB 0.836 30.563 29.700 0.046 0.000 0.972 182 E HN 0.712 nan 8.360 nan 0.000 0.439 183 S N 1.937 117.687 115.700 0.083 0.000 2.615 183 S HA 0.445 4.915 4.470 -0.000 0.000 0.268 183 S C -2.936 171.738 174.600 0.125 0.000 1.146 183 S CA -1.537 56.718 58.200 0.090 0.000 0.818 183 S CB 1.380 64.631 63.200 0.086 0.000 1.111 183 S HN 0.265 nan 8.310 nan 0.000 0.465 184 P HA 0.388 nan 4.420 nan 0.000 0.272 184 P C -1.330 176.101 177.300 0.219 0.000 1.223 184 P CA -0.125 63.062 63.100 0.146 0.000 0.784 184 P CB 0.203 31.958 31.700 0.092 0.000 0.923 185 F N 2.270 122.278 119.950 0.096 0.000 2.496 185 F HA 0.360 4.887 4.527 -0.000 0.000 0.341 185 F C 0.397 176.267 175.800 0.116 0.000 1.134 185 F CA -1.015 57.064 58.000 0.131 0.000 0.968 185 F CB 1.402 40.501 39.000 0.164 0.000 1.205 185 F HN 0.108 nan 8.300 nan 0.000 0.436 186 R N 4.689 124.965 120.500 -0.372 0.000 2.421 186 R HA 0.173 4.513 4.340 -0.000 0.000 0.305 186 R C 0.798 176.961 176.300 -0.230 0.000 1.039 186 R CA 0.368 56.332 56.100 -0.226 0.000 1.003 186 R CB 1.021 31.210 30.300 -0.185 0.000 0.959 186 R HN 0.727 nan 8.270 nan 0.000 0.427 187 V N -0.306 119.612 119.914 0.007 0.000 3.644 187 V HA 0.111 4.231 4.120 -0.000 0.000 0.267 187 V C 0.176 176.291 176.094 0.036 0.000 1.277 187 V CA 0.419 62.774 62.300 0.093 0.000 1.096 187 V CB -0.763 31.133 31.823 0.121 0.000 0.828 187 V HN 0.869 nan 8.190 nan 0.000 0.446 188 N N -1.679 117.020 118.700 -0.001 0.000 3.339 188 N HA 0.269 5.009 4.740 -0.000 0.000 0.275 188 N C 0.130 175.619 175.510 -0.036 0.000 1.514 188 N CA -0.616 52.428 53.050 -0.010 0.000 0.879 188 N CB 0.583 39.070 38.487 -0.000 0.000 1.557 188 N HN -0.188 nan 8.380 nan 0.000 0.524 189 K N -1.196 119.182 120.400 -0.037 0.000 2.127 189 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 189 K C 0.765 177.340 176.600 -0.041 0.000 1.047 189 K CA 2.467 58.724 56.287 -0.049 0.000 0.927 189 K CB -0.386 32.092 32.500 -0.037 0.000 0.716 189 K HN 0.806 nan 8.250 nan 0.000 0.450 190 T N -3.018 111.521 114.554 -0.025 0.000 2.966 190 T HA 0.078 4.427 4.350 -0.000 0.000 0.254 190 T C 0.128 174.825 174.700 -0.005 0.000 0.961 190 T CA -0.549 61.541 62.100 -0.016 0.000 0.915 190 T CB 0.322 69.183 68.868 -0.011 0.000 1.186 190 T HN -0.148 nan 8.240 nan 0.000 0.505 191 D N 3.406 123.806 120.400 0.000 0.000 2.210 191 D HA 0.493 5.133 4.640 -0.000 0.000 0.249 191 D C 0.077 176.394 176.300 0.028 0.000 1.078 191 D CA 0.148 54.157 54.000 0.016 0.000 0.875 191 D CB 1.889 42.700 40.800 0.019 0.000 1.175 191 D HN 0.539 nan 8.370 nan 0.000 0.440 192 T N -1.366 113.216 114.554 0.046 0.000 2.901 192 T HA 0.680 5.030 4.350 -0.000 0.000 0.293 192 T C -0.415 174.348 174.700 0.107 0.000 1.084 192 T CA -1.043 61.107 62.100 0.083 0.000 1.008 192 T CB 2.296 71.207 68.868 0.071 0.000 1.170 192 T HN 0.164 nan 8.240 nan 0.000 0.509 193 K N 1.593 122.093 120.400 0.166 0.000 2.507 193 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 193 K C -2.971 173.723 176.600 0.156 0.000 0.943 193 K CA -2.134 54.233 56.287 0.134 0.000 0.794 193 K CB 2.207 34.775 32.500 0.114 0.000 1.188 193 K HN 0.377 nan 8.250 nan 0.000 0.428 194 P HA -0.085 nan 4.420 nan 0.000 0.266 194 P C -0.948 176.421 177.300 0.116 0.000 1.180 194 P CA -0.154 63.010 63.100 0.106 0.000 0.765 194 P CB 0.582 32.325 31.700 0.071 0.000 0.806 195 V N 1.936 121.924 119.914 0.123 0.000 3.258 195 V HA 0.314 4.434 4.120 -0.000 0.000 0.299 195 V C -1.581 174.569 176.094 0.094 0.000 1.376 195 V CA -0.652 61.716 62.300 0.113 0.000 1.063 195 V CB 2.516 34.428 31.823 0.149 0.000 1.103 195 V HN 0.332 nan 8.190 nan 0.000 0.451 196 Q N 2.995 122.839 119.800 0.074 0.000 2.509 196 Q HA 0.496 4.836 4.340 -0.000 0.000 0.230 196 Q C -0.778 175.241 176.000 0.032 0.000 1.089 196 Q CA -0.208 55.623 55.803 0.047 0.000 0.901 196 Q CB 0.926 29.680 28.738 0.028 0.000 1.208 196 Q HN 0.637 nan 8.270 nan 0.000 0.529 197 M N 3.735 123.362 119.600 0.045 0.000 2.146 197 M HA 0.284 4.764 4.480 -0.000 0.000 0.352 197 M C -0.482 175.807 176.300 -0.019 0.000 1.343 197 M CA 0.285 55.602 55.300 0.029 0.000 1.115 197 M CB 0.730 33.373 32.600 0.071 0.000 1.657 197 M HN 0.625 nan 8.290 nan 0.000 0.471 198 M N 3.965 123.494 119.600 -0.118 0.000 2.216 198 M HA 0.326 4.806 4.480 -0.000 0.000 0.356 198 M C -0.099 176.234 176.300 0.055 0.000 1.205 198 M CA -0.140 55.049 55.300 -0.185 0.000 1.122 198 M CB 0.802 32.938 32.600 -0.774 0.000 1.571 198 M HN 0.456 nan 8.290 nan 0.000 0.464 199 N N 4.802 123.646 118.700 0.240 0.000 2.238 199 N HA 0.805 5.545 4.740 -0.000 0.000 0.302 199 N C -1.198 174.460 175.510 0.246 0.000 1.072 199 N CA -0.543 52.655 53.050 0.248 0.000 0.792 199 N CB 2.798 41.356 38.487 0.118 0.000 1.425 199 N HN 0.767 nan 8.380 nan 0.000 0.478 200 M N -1.081 118.583 119.600 0.106 0.000 2.605 200 M HA 0.387 4.867 4.480 -0.000 0.000 0.281 200 M C -2.035 174.238 176.300 -0.045 0.000 1.166 200 M CA -0.692 54.576 55.300 -0.053 0.000 0.875 200 M CB 2.800 35.202 32.600 -0.330 0.000 1.732 200 M HN 0.325 nan 8.290 nan 0.000 0.504 201 E N 2.255 122.416 120.200 -0.065 0.000 2.186 201 E HA 0.792 5.142 4.350 -0.000 0.000 0.255 201 E C -1.641 174.887 176.600 -0.120 0.000 0.881 201 E CA -0.398 55.968 56.400 -0.056 0.000 0.752 201 E CB 1.618 31.290 29.700 -0.047 0.000 1.176 201 E HN 0.853 nan 8.360 nan 0.000 0.421 202 A N 2.892 125.614 122.820 -0.162 0.000 2.524 202 A HA 0.670 4.990 4.320 -0.000 0.000 0.289 202 A C -0.675 176.616 177.584 -0.487 0.000 1.248 202 A CA -0.738 51.078 52.037 -0.368 0.000 0.712 202 A CB 1.781 20.445 19.000 -0.560 0.000 1.312 202 A HN 0.433 nan 8.150 nan 0.000 0.441 203 T N 1.078 115.264 114.554 -0.614 0.000 2.771 203 T HA 0.643 4.993 4.350 -0.000 0.000 0.291 203 T C -1.303 172.925 174.700 -0.787 0.000 0.954 203 T CA 0.582 62.392 62.100 -0.483 0.000 1.045 203 T CB -0.353 68.339 68.868 -0.292 0.000 0.917 203 T HN 0.313 nan 8.240 nan 0.000 0.484 204 F N 0.950 120.836 119.950 -0.108 0.000 2.613 204 F HA 0.507 5.034 4.527 0.000 0.000 0.310 204 F C 0.534 176.287 175.800 -0.078 0.000 1.085 204 F CA -1.196 56.732 58.000 -0.119 0.000 0.945 204 F CB 1.673 40.578 39.000 -0.159 0.000 1.298 204 F HN 0.521 nan 8.300 nan 0.000 0.455 205 S N 3.605 119.381 115.700 0.127 0.000 2.601 205 S HA 0.900 5.370 4.470 -0.000 0.000 0.271 205 S C -0.504 174.146 174.600 0.083 0.000 1.305 205 S CA -0.371 57.875 58.200 0.078 0.000 1.022 205 S CB 1.040 64.278 63.200 0.063 0.000 0.940 205 S HN 0.816 nan 8.310 nan 0.000 0.525 206 M N 0.594 120.236 119.600 0.070 0.000 3.118 206 M HA 0.750 5.230 4.480 -0.000 0.000 0.276 206 M C -0.587 175.740 176.300 0.045 0.000 1.099 206 M CA -0.806 54.530 55.300 0.060 0.000 0.802 206 M CB 0.942 33.569 32.600 0.045 0.000 1.618 206 M HN 1.009 nan 8.290 nan 0.000 0.535 207 G N 0.174 108.993 108.800 0.032 0.000 2.600 207 G HA2 0.555 4.515 3.960 -0.000 0.000 0.293 207 G HA3 0.555 4.515 3.960 -0.000 0.000 0.293 207 G C -2.434 172.462 174.900 -0.007 0.000 1.408 207 G CA -0.945 44.161 45.100 0.010 0.000 0.782 207 G HN 0.877 nan 8.290 nan 0.000 0.482 208 N N -0.554 118.132 118.700 -0.024 0.000 2.314 208 N HA 0.523 5.263 4.740 -0.000 0.000 0.304 208 N C -0.999 174.480 175.510 -0.051 0.000 1.073 208 N CA -0.599 52.427 53.050 -0.039 0.000 0.822 208 N CB 2.585 41.047 38.487 -0.041 0.000 1.280 208 N HN 0.240 nan 8.380 nan 0.000 0.489 209 I N 1.751 122.265 120.570 -0.094 0.000 2.621 209 I HA 0.106 4.276 4.170 -0.000 0.000 0.276 209 I C -0.026 176.019 176.117 -0.119 0.000 1.118 209 I CA -0.491 60.730 61.300 -0.132 0.000 1.159 209 I CB 0.634 38.451 38.000 -0.305 0.000 1.357 209 I HN 0.512 nan 8.210 nan 0.000 0.513 210 D N 1.143 121.507 120.400 -0.060 0.000 2.265 210 D HA -0.212 4.428 4.640 -0.000 0.000 0.208 210 D C 2.057 178.337 176.300 -0.033 0.000 0.977 210 D CA 0.957 54.932 54.000 -0.040 0.000 0.871 210 D CB 0.061 40.849 40.800 -0.020 0.000 0.925 210 D HN 0.422 nan 8.370 nan 0.000 0.485 211 S N 0.194 115.877 115.700 -0.028 0.000 2.368 211 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 211 S C 1.562 176.152 174.600 -0.017 0.000 1.030 211 S CA 1.057 59.262 58.200 0.009 0.000 0.999 211 S CB -0.261 62.985 63.200 0.076 0.000 0.844 211 S HN 0.530 nan 8.310 nan 0.000 0.459 212 I N -1.458 119.046 120.570 -0.111 0.000 3.856 212 I HA 0.378 4.548 4.170 -0.000 0.000 0.330 212 I C 0.182 176.224 176.117 -0.126 0.000 1.546 212 I CA -0.318 60.900 61.300 -0.136 0.000 1.132 212 I CB -0.769 37.038 38.000 -0.321 0.000 1.157 212 I HN 0.242 nan 8.210 nan 0.000 0.440 213 N N 2.344 120.989 118.700 -0.092 0.000 2.669 213 N HA -0.175 4.564 4.740 -0.000 0.000 0.266 213 N C -0.807 174.662 175.510 -0.069 0.000 1.024 213 N CA 0.746 53.758 53.050 -0.063 0.000 0.766 213 N CB -0.160 38.307 38.487 -0.033 0.000 0.898 213 N HN 0.646 nan 8.380 nan 0.000 0.548 214 S N 0.577 116.213 115.700 -0.107 0.000 2.720 214 S HA 0.567 5.037 4.470 -0.000 0.000 0.287 214 S C -0.977 173.575 174.600 -0.080 0.000 1.168 214 S CA -0.876 57.270 58.200 -0.089 0.000 0.832 214 S CB 2.002 65.112 63.200 -0.149 0.000 1.166 214 S HN 0.295 nan 8.310 nan 0.000 0.493 215 K N 0.618 120.987 120.400 -0.051 0.000 2.324 215 K HA 0.661 4.981 4.320 -0.000 0.000 0.253 215 K C -1.344 175.236 176.600 -0.032 0.000 0.932 215 K CA -0.579 55.687 56.287 -0.036 0.000 0.799 215 K CB 2.153 34.643 32.500 -0.017 0.000 1.154 215 K HN 0.421 nan 8.250 nan 0.000 0.425 216 I N 2.846 123.411 120.570 -0.009 0.000 2.693 216 I HA 0.590 4.760 4.170 -0.000 0.000 0.303 216 I C -1.324 174.819 176.117 0.043 0.000 1.025 216 I CA -0.915 60.409 61.300 0.039 0.000 1.086 216 I CB 1.468 39.517 38.000 0.080 0.000 1.268 216 I HN 0.714 nan 8.210 nan 0.000 0.440 217 I N 4.877 125.477 120.570 0.050 0.000 2.841 217 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 217 I C -1.729 174.332 176.117 -0.093 0.000 1.304 217 I CA -0.437 60.847 61.300 -0.027 0.000 1.019 217 I CB 1.850 39.767 38.000 -0.138 0.000 1.282 217 I HN 0.711 nan 8.210 nan 0.000 0.432 218 E N 7.405 127.493 120.200 -0.187 0.000 2.129 218 E HA 0.456 4.806 4.350 -0.000 0.000 0.268 218 E C -1.813 174.555 176.600 -0.386 0.000 0.900 218 E CA -0.655 55.455 56.400 -0.482 0.000 0.755 218 E CB 1.376 30.767 29.700 -0.515 0.000 1.117 218 E HN 0.567 nan 8.360 nan 0.000 0.410 219 L N 7.623 128.569 121.223 -0.461 0.000 2.335 219 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 219 L C -2.127 174.573 176.870 -0.284 0.000 1.037 219 L CA -2.014 52.554 54.840 -0.453 0.000 0.895 219 L CB 1.075 42.739 42.059 -0.658 0.000 1.266 219 L HN 0.375 nan 8.230 nan 0.000 0.439 220 P HA 0.133 nan 4.420 nan 0.000 0.275 220 P C -0.653 176.690 177.300 0.071 0.000 1.227 220 P CA -0.145 62.929 63.100 -0.043 0.000 0.781 220 P CB 0.909 32.635 31.700 0.043 0.000 0.906 221 F N 0.217 120.391 119.950 0.373 0.000 2.368 221 F HA 0.241 4.769 4.527 0.002 0.000 0.315 221 F C 1.727 177.809 175.800 0.469 0.000 1.145 221 F CA -0.285 57.958 58.000 0.405 0.000 1.095 221 F CB 0.007 39.152 39.000 0.241 0.000 1.286 221 F HN 0.351 nan 8.300 nan 0.000 0.530 222 Q N 1.435 121.664 119.800 0.714 0.000 2.618 222 Q HA -0.155 4.185 4.340 -0.000 0.000 0.344 222 Q C 0.020 176.362 176.000 0.570 0.000 1.073 222 Q CA 0.731 56.871 55.803 0.562 0.000 1.105 222 Q CB -0.337 28.694 28.738 0.487 0.000 1.028 222 Q HN 0.687 nan 8.270 nan 0.000 0.397 223 N N 3.100 121.998 118.700 0.330 0.000 2.782 223 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 223 N C -0.916 174.557 175.510 -0.062 0.000 1.101 223 N CA 1.381 54.495 53.050 0.107 0.000 0.764 223 N CB -0.632 37.900 38.487 0.075 0.000 1.122 223 N HN 0.847 nan 8.380 nan 0.000 0.561 224 K N -1.816 118.663 120.400 0.132 0.000 3.013 224 K HA -0.330 3.990 4.320 -0.000 0.000 0.275 224 K C 0.472 177.135 176.600 0.104 0.000 1.086 224 K CA 1.267 57.618 56.287 0.106 0.000 0.814 224 K CB -0.998 31.507 32.500 0.008 0.000 1.212 224 K HN 0.590 nan 8.250 nan 0.000 0.468 225 H N -0.416 118.862 119.070 0.347 0.000 2.357 225 H HA 0.046 4.603 4.556 0.001 0.000 0.301 225 H C 1.058 176.628 175.328 0.402 0.000 1.082 225 H CA 1.048 57.301 56.048 0.342 0.000 1.342 225 H CB 0.214 30.212 29.762 0.393 0.000 1.389 225 H HN 0.175 nan 8.280 nan 0.000 0.511 226 L N 0.300 121.899 121.223 0.626 0.000 2.370 226 L HA 0.354 4.694 4.340 -0.000 0.000 0.266 226 L C -0.344 176.819 176.870 0.489 0.000 1.002 226 L CA -0.440 54.680 54.840 0.467 0.000 0.818 226 L CB 2.461 44.670 42.059 0.251 0.000 1.325 226 L HN -0.108 nan 8.230 nan 0.000 0.418 227 S N 2.696 118.596 115.700 0.334 0.000 2.548 227 S HA 0.574 5.044 4.470 -0.000 0.000 0.286 227 S C -0.839 173.806 174.600 0.075 0.000 1.098 227 S CA -0.587 57.653 58.200 0.066 0.000 0.930 227 S CB 2.322 65.433 63.200 -0.149 0.000 1.070 227 S HN 0.585 nan 8.310 nan 0.000 0.480 228 M N 3.472 123.004 119.600 -0.113 0.000 2.101 228 M HA 0.499 4.979 4.480 -0.000 0.000 0.340 228 M C -1.982 174.253 176.300 -0.110 0.000 1.057 228 M CA -0.557 54.800 55.300 0.095 0.000 0.984 228 M CB 0.082 32.804 32.600 0.202 0.000 1.560 228 M HN 0.569 nan 8.290 nan 0.000 0.435 229 F N 6.125 126.148 119.950 0.120 0.000 2.371 229 F HA 0.435 4.961 4.527 -0.001 0.000 0.363 229 F C -0.017 175.845 175.800 0.104 0.000 1.122 229 F CA -0.318 57.723 58.000 0.068 0.000 1.129 229 F CB 0.536 39.565 39.000 0.048 0.000 1.173 229 F HN 0.421 nan 8.300 nan 0.000 0.489 230 I N 4.956 125.615 120.570 0.149 0.000 2.353 230 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 230 I C -0.878 175.298 176.117 0.098 0.000 0.992 230 I CA -0.907 60.456 61.300 0.106 0.000 1.268 230 I CB 1.611 39.493 38.000 -0.196 0.000 1.387 230 I HN 0.310 nan 8.210 nan 0.000 0.478 231 L N 8.641 129.971 121.223 0.178 0.000 2.295 231 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 231 L C -1.165 175.790 176.870 0.140 0.000 1.018 231 L CA -0.473 54.443 54.840 0.125 0.000 0.841 231 L CB 1.159 43.307 42.059 0.150 0.000 1.218 231 L HN 0.473 nan 8.230 nan 0.000 0.424 232 L N 7.934 129.188 121.223 0.050 0.000 2.341 232 L HA 0.795 5.135 4.340 -0.000 0.000 0.278 232 L C -2.528 174.384 176.870 0.071 0.000 1.005 232 L CA -1.619 53.254 54.840 0.055 0.000 0.818 232 L CB 1.941 43.947 42.059 -0.087 0.000 1.259 232 L HN 0.421 nan 8.230 nan 0.000 0.418 233 P HA 0.213 nan 4.420 nan 0.000 0.274 233 P C -0.272 177.159 177.300 0.219 0.000 1.231 233 P CA -0.264 62.927 63.100 0.151 0.000 0.790 233 P CB 0.658 32.462 31.700 0.174 0.000 0.951 234 K N 0.298 120.755 120.400 0.095 0.000 2.148 234 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 234 K C 0.352 176.978 176.600 0.044 0.000 1.050 234 K CA 1.387 57.721 56.287 0.078 0.000 0.942 234 K CB -0.019 32.495 32.500 0.023 0.000 0.724 234 K HN 0.546 nan 8.250 nan 0.000 0.446 235 D N -1.685 118.696 120.400 -0.032 0.000 2.622 235 D HA 0.105 4.745 4.640 -0.000 0.000 0.255 235 D C -1.504 174.667 176.300 -0.215 0.000 1.246 235 D CA -0.577 53.303 54.000 -0.200 0.000 0.795 235 D CB 1.968 42.696 40.800 -0.121 0.000 1.369 235 D HN -0.343 nan 8.370 nan 0.000 0.425 236 V N 2.371 122.100 119.914 -0.309 0.000 2.364 236 V HA 0.238 4.358 4.120 -0.000 0.000 0.252 236 V C 0.051 176.089 176.094 -0.093 0.000 1.075 236 V CA 0.272 62.465 62.300 -0.178 0.000 1.033 236 V CB 0.301 32.012 31.823 -0.187 0.000 1.116 236 V HN 0.390 nan 8.190 nan 0.000 0.488 237 E N 4.168 124.339 120.200 -0.050 0.000 3.167 237 E HA 0.459 4.809 4.350 -0.000 0.000 0.212 237 E C -0.919 175.675 176.600 -0.011 0.000 1.143 237 E CA -0.337 56.045 56.400 -0.030 0.000 1.002 237 E CB 0.682 30.367 29.700 -0.025 0.000 1.315 237 E HN 1.015 nan 8.360 nan 0.000 0.422 238 D N -1.265 119.129 120.400 -0.011 0.000 2.993 238 D HA -0.041 4.599 4.640 -0.000 0.000 0.284 238 D C 0.036 176.335 176.300 -0.003 0.000 1.172 238 D CA -0.647 53.353 54.000 -0.001 0.000 0.729 238 D CB 0.340 41.147 40.800 0.011 0.000 1.270 238 D HN -0.170 nan 8.370 nan 0.000 0.436 239 E N -0.459 119.741 120.200 0.000 0.000 2.526 239 E HA 0.108 4.458 4.350 -0.000 0.000 0.198 239 E C 0.553 177.153 176.600 0.001 0.000 1.091 239 E CA 0.906 57.306 56.400 -0.001 0.000 0.880 239 E CB -0.326 29.374 29.700 -0.001 0.000 0.873 239 E HN 0.508 nan 8.360 nan 0.000 0.527 240 S N -1.072 114.631 115.700 0.005 0.000 4.341 240 S HA 0.083 4.553 4.470 -0.000 0.000 0.220 240 S C 1.659 176.270 174.600 0.018 0.000 1.133 240 S CA 0.265 58.470 58.200 0.009 0.000 1.679 240 S CB 0.268 63.474 63.200 0.010 0.000 1.237 240 S HN 0.043 nan 8.310 nan 0.000 0.744 241 T N -1.636 112.937 114.554 0.031 0.000 2.821 241 T HA 0.360 4.710 4.350 -0.000 0.000 0.267 241 T C 1.694 176.436 174.700 0.072 0.000 1.046 241 T CA 1.844 63.978 62.100 0.055 0.000 1.139 241 T CB -1.056 67.853 68.868 0.067 0.000 0.871 241 T HN 2.105 nan 8.240 nan 0.000 0.454 242 G N 0.786 109.624 108.800 0.063 0.000 2.192 242 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.193 242 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.193 242 G C 0.590 175.546 174.900 0.094 0.000 0.999 242 G CA 0.090 45.229 45.100 0.065 0.000 0.659 242 G HN 0.554 nan 8.290 nan 0.000 0.503 243 L N 0.581 121.869 121.223 0.109 0.000 2.667 243 L HA 0.352 4.692 4.340 -0.000 0.000 0.232 243 L C 2.089 179.028 176.870 0.116 0.000 1.138 243 L CA 0.084 55.003 54.840 0.132 0.000 0.921 243 L CB -0.025 42.137 42.059 0.173 0.000 1.180 243 L HN 0.215 nan 8.230 nan 0.000 0.487 244 E N 1.223 121.473 120.200 0.083 0.000 2.097 244 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 244 E C 2.006 178.655 176.600 0.082 0.000 1.000 244 E CA 1.557 57.999 56.400 0.070 0.000 0.804 244 E CB 0.094 29.821 29.700 0.046 0.000 0.740 244 E HN 0.374 nan 8.360 nan 0.000 0.454 245 K N 0.743 121.190 120.400 0.078 0.000 2.103 245 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 245 K C 2.066 178.744 176.600 0.129 0.000 1.052 245 K CA 0.712 57.050 56.287 0.084 0.000 0.945 245 K CB 0.038 32.572 32.500 0.055 0.000 0.722 245 K HN 0.035 nan 8.250 nan 0.000 0.443 246 I N 1.484 122.133 120.570 0.132 0.000 2.142 246 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 246 I C 1.998 178.310 176.117 0.324 0.000 1.078 246 I CA 1.514 62.937 61.300 0.206 0.000 1.343 246 I CB -0.335 37.758 38.000 0.154 0.000 1.046 246 I HN 0.273 nan 8.210 nan 0.000 0.405 247 E N 0.645 121.000 120.200 0.258 0.000 2.267 247 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 247 E C 2.040 178.754 176.600 0.190 0.000 0.998 247 E CA 0.890 57.443 56.400 0.253 0.000 0.830 247 E CB -0.068 29.747 29.700 0.192 0.000 0.751 247 E HN 0.441 nan 8.360 nan 0.000 0.491 248 K N 1.077 121.576 120.400 0.166 0.000 2.005 248 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 248 K C 1.822 178.511 176.600 0.148 0.000 1.044 248 K CA 0.819 57.182 56.287 0.126 0.000 0.942 248 K CB 0.154 32.714 32.500 0.100 0.000 0.727 248 K HN 0.015 nan 8.250 nan 0.000 0.439 249 Q N 0.879 120.807 119.800 0.213 0.000 2.515 249 Q HA -0.031 4.309 4.340 -0.000 0.000 0.212 249 Q C -0.124 176.013 176.000 0.229 0.000 0.970 249 Q CA -0.060 55.891 55.803 0.247 0.000 0.941 249 Q CB 0.041 28.988 28.738 0.348 0.000 0.998 249 Q HN 0.141 nan 8.270 nan 0.000 0.518 250 L N 2.473 123.830 121.223 0.222 0.000 2.319 250 L HA 0.186 4.526 4.340 -0.000 0.000 0.280 250 L C -0.388 176.454 176.870 -0.046 0.000 1.099 250 L CA 0.163 55.029 54.840 0.043 0.000 0.828 250 L CB 0.400 42.612 42.059 0.254 0.000 1.150 250 L HN 0.142 nan 8.230 nan 0.000 0.442 251 N N 0.862 119.441 118.700 -0.202 0.000 3.020 251 N HA 0.287 5.027 4.740 -0.000 0.000 0.248 251 N C 0.173 175.578 175.510 -0.175 0.000 1.480 251 N CA -0.246 52.728 53.050 -0.128 0.000 0.874 251 N CB 0.737 39.162 38.487 -0.103 0.000 1.433 251 N HN 0.264 nan 8.380 nan 0.000 0.530 252 S N -0.437 115.192 115.700 -0.119 0.000 2.377 252 S HA -0.347 4.123 4.470 -0.000 0.000 0.224 252 S C 1.349 175.844 174.600 -0.174 0.000 1.042 252 S CA 2.200 60.322 58.200 -0.129 0.000 1.086 252 S CB -0.714 62.399 63.200 -0.145 0.000 0.995 252 S HN 0.680 nan 8.310 nan 0.000 0.428 253 E N 0.172 120.269 120.200 -0.171 0.000 2.049 253 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 253 E C 2.270 178.709 176.600 -0.267 0.000 1.007 253 E CA 1.890 58.185 56.400 -0.176 0.000 0.809 253 E CB -0.424 29.196 29.700 -0.133 0.000 0.749 253 E HN 0.760 nan 8.360 nan 0.000 0.450 254 S N 1.080 116.539 115.700 -0.402 0.000 2.356 254 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 254 S C 2.244 176.271 174.600 -0.954 0.000 1.032 254 S CA 1.103 58.850 58.200 -0.755 0.000 1.005 254 S CB -0.777 61.783 63.200 -1.066 0.000 0.867 254 S HN 0.430 nan 8.310 nan 0.000 0.449 255 L N 1.266 122.057 121.223 -0.720 0.000 2.051 255 L HA -0.171 4.169 4.340 -0.000 0.000 0.214 255 L C 2.901 179.606 176.870 -0.274 0.000 1.076 255 L CA 2.055 56.639 54.840 -0.428 0.000 0.758 255 L CB -0.860 41.060 42.059 -0.232 0.000 0.890 255 L HN 0.589 nan 8.230 nan 0.000 0.433 256 S N -0.828 114.720 115.700 -0.253 0.000 2.356 256 S HA -0.278 4.192 4.470 -0.000 0.000 0.223 256 S C 1.810 176.329 174.600 -0.135 0.000 1.032 256 S CA 1.733 59.827 58.200 -0.177 0.000 1.005 256 S CB -0.068 63.046 63.200 -0.144 0.000 0.867 256 S HN 0.521 nan 8.310 nan 0.000 0.449 257 Q N -0.346 119.362 119.800 -0.153 0.000 2.002 257 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 257 Q C 2.052 178.129 176.000 0.128 0.000 0.988 257 Q CA 2.253 58.036 55.803 -0.033 0.000 0.843 257 Q CB -0.331 28.381 28.738 -0.044 0.000 0.908 257 Q HN 0.669 nan 8.270 nan 0.000 0.420 258 W N 0.213 121.485 121.300 -0.048 0.000 2.321 258 W HA -0.112 4.548 4.660 0.001 0.000 0.306 258 W C 1.771 178.248 176.519 -0.070 0.000 1.217 258 W CA 1.712 59.033 57.345 -0.040 0.000 1.257 258 W CB -1.326 28.119 29.460 -0.025 0.000 1.145 258 W HN 0.219 nan 8.180 nan 0.000 0.509 259 T N -2.224 112.365 114.554 0.059 0.000 3.258 259 T HA 0.145 4.495 4.350 -0.000 0.000 0.259 259 T C 0.067 174.599 174.700 -0.281 0.000 0.963 259 T CA -0.446 61.528 62.100 -0.210 0.000 0.919 259 T CB -0.699 67.844 68.868 -0.542 0.000 1.110 259 T HN -0.133 nan 8.240 nan 0.000 0.550 260 N N 3.158 121.815 118.700 -0.071 0.000 2.408 260 N HA 0.203 4.943 4.740 -0.000 0.000 0.257 260 N C -1.559 173.975 175.510 0.040 0.000 1.064 260 N CA -2.002 51.024 53.050 -0.040 0.000 0.952 260 N CB 1.983 40.468 38.487 -0.003 0.000 1.093 260 N HN 0.154 nan 8.380 nan 0.000 0.490 261 P HA 0.033 nan 4.420 nan 0.000 0.241 261 P C 0.032 177.389 177.300 0.095 0.000 1.191 261 P CA 0.396 63.595 63.100 0.165 0.000 0.771 261 P CB 0.439 32.284 31.700 0.241 0.000 0.929 262 S N -0.584 115.151 115.700 0.058 0.000 2.526 262 S HA 0.213 4.683 4.470 -0.000 0.000 0.247 262 S C 0.622 175.243 174.600 0.035 0.000 1.076 262 S CA 0.022 58.246 58.200 0.040 0.000 1.105 262 S CB -0.259 62.956 63.200 0.026 0.000 0.793 262 S HN 0.176 nan 8.310 nan 0.000 0.458 263 T N 0.897 115.479 114.554 0.046 0.000 3.328 263 T HA 0.202 4.552 4.350 -0.000 0.000 0.297 263 T C 0.053 174.779 174.700 0.043 0.000 0.882 263 T CA -0.325 61.799 62.100 0.040 0.000 0.906 263 T CB 0.199 69.093 68.868 0.043 0.000 1.210 263 T HN 0.464 nan 8.240 nan 0.000 0.631 264 M N 1.003 120.637 119.600 0.056 0.000 2.181 264 M HA 0.919 5.399 4.480 -0.000 0.000 0.323 264 M C -0.661 175.667 176.300 0.047 0.000 1.004 264 M CA -1.116 54.217 55.300 0.055 0.000 0.941 264 M CB 1.536 34.185 32.600 0.083 0.000 1.579 264 M HN -0.040 nan 8.290 nan 0.000 0.427 265 A N 3.691 126.529 122.820 0.031 0.000 2.286 265 A HA 0.524 4.844 4.320 -0.000 0.000 0.286 265 A C -0.063 177.539 177.584 0.030 0.000 1.097 265 A CA -0.779 51.273 52.037 0.025 0.000 0.821 265 A CB 0.456 19.465 19.000 0.016 0.000 1.076 265 A HN 1.003 nan 8.150 nan 0.000 0.490 266 N N -0.543 118.169 118.700 0.020 0.000 2.260 266 N HA 0.399 5.139 4.740 -0.000 0.000 0.230 266 N C -0.186 175.341 175.510 0.029 0.000 1.323 266 N CA 0.977 54.036 53.050 0.014 0.000 0.897 266 N CB 0.481 38.956 38.487 -0.020 0.000 1.146 266 N HN 0.929 nan 8.380 nan 0.000 0.460 267 A N 0.601 123.434 122.820 0.021 0.000 2.590 267 A HA 0.229 4.549 4.320 -0.000 0.000 0.296 267 A C -1.194 176.389 177.584 -0.003 0.000 1.050 267 A CA -0.725 51.338 52.037 0.043 0.000 0.697 267 A CB 1.109 20.173 19.000 0.107 0.000 1.277 267 A HN 0.552 nan 8.150 nan 0.000 0.411 268 K N 1.816 122.199 120.400 -0.028 0.000 2.228 268 K HA 0.456 4.776 4.320 -0.000 0.000 0.284 268 K C -0.622 175.960 176.600 -0.030 0.000 1.088 268 K CA 0.160 56.409 56.287 -0.064 0.000 0.941 268 K CB -0.428 32.025 32.500 -0.077 0.000 1.158 268 K HN 0.528 nan 8.250 nan 0.000 0.438 269 V N 4.455 124.377 119.914 0.014 0.000 2.686 269 V HA 0.253 4.373 4.120 -0.000 0.000 0.295 269 V C 0.559 176.678 176.094 0.043 0.000 1.057 269 V CA -0.733 61.606 62.300 0.065 0.000 1.012 269 V CB 1.426 33.353 31.823 0.174 0.000 1.006 269 V HN 0.538 nan 8.190 nan 0.000 0.477 270 K N 3.660 124.073 120.400 0.022 0.000 2.363 270 K HA 0.324 4.644 4.320 -0.000 0.000 0.240 270 K C -0.664 175.946 176.600 0.017 0.000 1.169 270 K CA -0.538 55.756 56.287 0.012 0.000 1.131 270 K CB 0.650 33.151 32.500 0.002 0.000 1.771 270 K HN 0.482 nan 8.250 nan 0.000 0.380 271 L N 2.250 123.490 121.223 0.029 0.000 2.410 271 L HA 0.061 4.401 4.340 -0.000 0.000 0.273 271 L C -0.262 176.638 176.870 0.049 0.000 1.144 271 L CA 0.592 55.429 54.840 -0.005 0.000 0.863 271 L CB 0.583 42.605 42.059 -0.061 0.000 1.140 271 L HN 0.396 nan 8.230 nan 0.000 0.463 272 S N 6.228 121.936 115.700 0.014 0.000 2.737 272 S HA 0.626 5.096 4.470 -0.000 0.000 0.269 272 S C -0.585 173.998 174.600 -0.028 0.000 1.150 272 S CA -0.793 57.431 58.200 0.040 0.000 1.077 272 S CB 0.330 63.556 63.200 0.043 0.000 1.075 272 S HN 0.665 nan 8.310 nan 0.000 0.476 273 I N -0.461 120.064 120.570 -0.075 0.000 2.740 273 I HA 0.789 4.959 4.170 -0.000 0.000 0.303 273 I C -2.937 173.123 176.117 -0.094 0.000 1.044 273 I CA -3.056 58.166 61.300 -0.130 0.000 1.064 273 I CB 2.549 40.419 38.000 -0.215 0.000 1.249 273 I HN 0.249 nan 8.210 nan 0.000 0.433 274 P HA 0.141 nan 4.420 nan 0.000 0.278 274 P C -1.297 176.030 177.300 0.045 0.000 1.238 274 P CA -0.398 62.703 63.100 0.001 0.000 0.794 274 P CB 1.299 32.966 31.700 -0.056 0.000 0.955 275 K N 3.472 123.878 120.400 0.010 0.000 2.276 275 K HA 0.405 4.725 4.320 -0.000 0.000 0.283 275 K C -0.838 175.833 176.600 0.118 0.000 1.044 275 K CA -0.315 55.953 56.287 -0.032 0.000 0.944 275 K CB -0.001 32.460 32.500 -0.065 0.000 1.012 275 K HN 0.527 nan 8.250 nan 0.000 0.472 276 F N 0.513 120.394 119.950 -0.114 0.000 2.672 276 F HA 0.388 4.915 4.527 -0.001 0.000 0.311 276 F C -1.762 174.017 175.800 -0.036 0.000 1.113 276 F CA -1.165 56.810 58.000 -0.042 0.000 0.996 276 F CB 1.072 40.078 39.000 0.011 0.000 1.286 276 F HN 0.355 nan 8.300 nan 0.000 0.441 277 K N 2.796 123.285 120.400 0.147 0.000 2.244 277 K HA 0.837 5.157 4.320 -0.000 0.000 0.260 277 K C -2.065 174.680 176.600 0.242 0.000 0.951 277 K CA -0.865 55.458 56.287 0.059 0.000 0.826 277 K CB 2.123 34.633 32.500 0.017 0.000 1.108 277 K HN 0.733 nan 8.250 nan 0.000 0.433 278 V N 3.639 123.699 119.914 0.244 0.000 2.569 278 V HA 0.289 4.409 4.120 -0.000 0.000 0.301 278 V C -1.143 175.085 176.094 0.222 0.000 1.044 278 V CA -0.728 61.746 62.300 0.290 0.000 0.874 278 V CB 1.740 33.831 31.823 0.447 0.000 1.002 278 V HN 0.862 nan 8.190 nan 0.000 0.424 279 E N 4.252 124.569 120.200 0.195 0.000 2.222 279 E HA 0.673 5.023 4.350 -0.000 0.000 0.267 279 E C -1.280 175.445 176.600 0.210 0.000 0.884 279 E CA -0.838 55.692 56.400 0.217 0.000 0.764 279 E CB 1.346 31.160 29.700 0.190 0.000 1.169 279 E HN 0.382 nan 8.360 nan 0.000 0.413 280 K N 4.125 124.671 120.400 0.243 0.000 2.615 280 K HA 0.262 4.582 4.320 -0.000 0.000 0.249 280 K C -1.037 175.685 176.600 0.203 0.000 0.977 280 K CA -0.495 55.914 56.287 0.203 0.000 0.833 280 K CB 1.692 34.321 32.500 0.216 0.000 1.208 280 K HN 0.704 nan 8.250 nan 0.000 0.443 281 M N 5.104 124.791 119.600 0.145 0.000 2.318 281 M HA 0.629 5.109 4.480 -0.000 0.000 0.347 281 M C -0.632 175.726 176.300 0.097 0.000 1.175 281 M CA -0.526 54.844 55.300 0.116 0.000 1.075 281 M CB 0.912 33.558 32.600 0.077 0.000 1.614 281 M HN 0.679 nan 8.290 nan 0.000 0.456 282 I N 0.240 120.871 120.570 0.103 0.000 2.913 282 I HA 0.522 4.692 4.170 -0.000 0.000 0.302 282 I C -1.799 174.336 176.117 0.029 0.000 1.246 282 I CA -0.865 60.462 61.300 0.045 0.000 1.010 282 I CB 2.335 40.342 38.000 0.011 0.000 1.259 282 I HN 0.518 nan 8.210 nan 0.000 0.434 283 D N 6.410 126.797 120.400 -0.021 0.000 2.477 283 D HA 0.371 5.011 4.640 -0.000 0.000 0.239 283 D C -1.680 174.571 176.300 -0.082 0.000 1.102 283 D CA -1.931 52.047 54.000 -0.037 0.000 0.901 283 D CB 1.650 42.417 40.800 -0.055 0.000 1.026 283 D HN 0.453 nan 8.370 nan 0.000 0.515 284 P HA -0.080 nan 4.420 nan 0.000 0.234 284 P C 1.292 178.524 177.300 -0.113 0.000 1.167 284 P CA 0.181 63.218 63.100 -0.106 0.000 0.763 284 P CB 0.687 32.338 31.700 -0.083 0.000 0.835 285 K N 1.098 121.389 120.400 -0.181 0.000 2.015 285 K HA -0.252 4.068 4.320 -0.000 0.000 0.220 285 K C 2.089 178.440 176.600 -0.416 0.000 1.055 285 K CA 2.210 58.213 56.287 -0.473 0.000 0.951 285 K CB -0.744 31.450 32.500 -0.510 0.000 0.725 285 K HN 0.016 nan 8.250 nan 0.000 0.449 286 A N 0.578 123.233 122.820 -0.275 0.000 1.859 286 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 286 A C 2.245 179.742 177.584 -0.146 0.000 1.198 286 A CA 2.515 54.433 52.037 -0.198 0.000 0.629 286 A CB -1.022 17.887 19.000 -0.153 0.000 0.830 286 A HN 0.480 nan 8.150 nan 0.000 0.446 287 S N -0.031 115.587 115.700 -0.138 0.000 2.365 287 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 287 S C 1.839 176.404 174.600 -0.058 0.000 1.039 287 S CA 1.663 59.791 58.200 -0.119 0.000 1.033 287 S CB -0.581 62.517 63.200 -0.169 0.000 0.887 287 S HN 0.479 nan 8.310 nan 0.000 0.447 288 L N 1.317 122.531 121.223 -0.015 0.000 2.046 288 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 288 L C 2.601 179.530 176.870 0.099 0.000 1.077 288 L CA 1.332 56.234 54.840 0.103 0.000 0.747 288 L CB -0.700 41.508 42.059 0.248 0.000 0.896 288 L HN 0.364 nan 8.230 nan 0.000 0.432 289 E N 0.246 120.471 120.200 0.041 0.000 2.049 289 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 289 E C 1.840 178.444 176.600 0.007 0.000 1.007 289 E CA 1.485 57.908 56.400 0.039 0.000 0.809 289 E CB -0.317 29.358 29.700 -0.043 0.000 0.749 289 E HN 0.537 nan 8.360 nan 0.000 0.450 290 N N 0.693 119.380 118.700 -0.021 0.000 2.348 290 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 290 N C 1.811 177.312 175.510 -0.014 0.000 1.019 290 N CA 0.886 53.919 53.050 -0.027 0.000 0.880 290 N CB -0.071 38.389 38.487 -0.046 0.000 0.965 290 N HN 0.220 nan 8.380 nan 0.000 0.437 291 L N -0.965 120.260 121.223 0.004 0.000 2.375 291 L HA 0.134 4.473 4.340 -0.000 0.000 0.215 291 L C 1.719 178.585 176.870 -0.007 0.000 1.108 291 L CA 0.764 55.613 54.840 0.015 0.000 0.830 291 L CB 0.135 42.229 42.059 0.059 0.000 0.959 291 L HN 0.286 nan 8.230 nan 0.000 0.457 292 G N -1.265 107.528 108.800 -0.012 0.000 3.302 292 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.216 292 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.216 292 G C 0.166 175.032 174.900 -0.057 0.000 1.008 292 G CA -0.674 44.397 45.100 -0.048 0.000 0.852 292 G HN -0.012 nan 8.290 nan 0.000 0.485 293 L N 1.830 123.056 121.223 0.006 0.000 2.485 293 L HA 0.348 4.688 4.340 -0.000 0.000 0.279 293 L C 1.256 178.200 176.870 0.123 0.000 1.124 293 L CA 0.325 55.185 54.840 0.035 0.000 0.888 293 L CB 0.804 42.938 42.059 0.125 0.000 1.217 293 L HN 0.285 nan 8.230 nan 0.000 0.464 294 K N 0.761 121.153 120.400 -0.013 0.000 2.410 294 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 294 K C 1.648 178.315 176.600 0.111 0.000 1.268 294 K CA -0.285 56.019 56.287 0.027 0.000 0.896 294 K CB 0.281 32.687 32.500 -0.157 0.000 1.401 294 K HN 0.445 nan 8.250 nan 0.000 0.479 295 H N 1.579 120.655 119.070 0.010 0.000 2.423 295 H HA 0.015 4.571 4.556 0.000 0.000 0.297 295 H C 2.004 177.295 175.328 -0.061 0.000 1.075 295 H CA 0.768 56.801 56.048 -0.025 0.000 1.342 295 H CB -0.164 29.554 29.762 -0.072 0.000 1.395 295 H HN 0.134 nan 8.280 nan 0.000 0.530 296 I N 0.151 120.686 120.570 -0.059 0.000 2.454 296 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 296 I C 1.155 177.146 176.117 -0.211 0.000 1.156 296 I CA 1.263 62.438 61.300 -0.208 0.000 1.433 296 I CB -0.079 37.650 38.000 -0.452 0.000 1.082 296 I HN -0.018 nan 8.210 nan 0.000 0.432 297 F N -0.192 119.827 119.950 0.115 0.000 2.619 297 F HA 0.162 4.689 4.527 -0.000 0.000 0.293 297 F C 1.667 177.513 175.800 0.078 0.000 1.119 297 F CA 0.082 58.132 58.000 0.084 0.000 1.445 297 F CB -0.537 38.490 39.000 0.044 0.000 1.119 297 F HN -0.131 nan 8.300 nan 0.000 0.573 298 S N 1.359 117.205 115.700 0.242 0.000 2.481 298 S HA -0.042 4.428 4.470 -0.000 0.000 0.282 298 S C 1.239 175.912 174.600 0.121 0.000 1.243 298 S CA -0.288 58.011 58.200 0.165 0.000 1.078 298 S CB 0.243 63.541 63.200 0.163 0.000 0.916 298 S HN 0.476 nan 8.310 nan 0.000 0.495 299 E N 2.849 123.105 120.200 0.092 0.000 2.482 299 E HA -0.067 4.282 4.350 -0.000 0.000 0.196 299 E C 0.033 176.661 176.600 0.045 0.000 1.047 299 E CA 0.633 57.073 56.400 0.067 0.000 0.869 299 E CB 0.191 29.918 29.700 0.045 0.000 0.836 299 E HN 0.697 nan 8.360 nan 0.000 0.520 300 D N -0.913 119.510 120.400 0.038 0.000 2.433 300 D HA 0.053 4.693 4.640 -0.000 0.000 0.211 300 D C 0.534 176.821 176.300 -0.021 0.000 1.114 300 D CA 0.363 54.370 54.000 0.011 0.000 0.837 300 D CB 1.183 41.990 40.800 0.011 0.000 0.984 300 D HN 0.096 nan 8.370 nan 0.000 0.505 301 T N -1.107 113.432 114.554 -0.026 0.000 2.992 301 T HA 0.005 4.354 4.350 -0.000 0.000 0.255 301 T C 0.846 175.460 174.700 -0.143 0.000 0.938 301 T CA -0.237 61.775 62.100 -0.146 0.000 0.895 301 T CB 0.515 69.248 68.868 -0.224 0.000 1.221 301 T HN 0.051 nan 8.240 nan 0.000 0.512 302 S N 2.881 118.576 115.700 -0.009 0.000 2.546 302 S HA 0.132 4.602 4.470 -0.000 0.000 0.290 302 S C -0.443 174.133 174.600 -0.039 0.000 1.262 302 S CA -0.391 57.815 58.200 0.010 0.000 1.083 302 S CB 0.302 63.653 63.200 0.252 0.000 0.859 302 S HN 0.222 nan 8.310 nan 0.000 0.495 303 D N 2.870 123.131 120.400 -0.231 0.000 2.493 303 D HA 0.236 4.876 4.640 -0.000 0.000 0.235 303 D C -1.232 174.871 176.300 -0.328 0.000 1.117 303 D CA -0.556 53.324 54.000 -0.200 0.000 0.930 303 D CB -0.155 40.534 40.800 -0.185 0.000 1.010 303 D HN 0.584 nan 8.370 nan 0.000 0.514 304 F N 1.766 121.664 119.950 -0.086 0.000 2.732 304 F HA 0.156 4.683 4.527 -0.000 0.000 0.312 304 F C 1.916 177.645 175.800 -0.117 0.000 1.240 304 F CA -0.456 57.474 58.000 -0.117 0.000 1.211 304 F CB 0.622 39.538 39.000 -0.140 0.000 1.331 304 F HN 0.130 nan 8.300 nan 0.000 0.537 305 S N 0.695 116.400 115.700 0.009 0.000 2.344 305 S HA -0.160 4.310 4.470 -0.000 0.000 0.217 305 S C 2.312 176.904 174.600 -0.014 0.000 1.033 305 S CA 1.424 59.621 58.200 -0.004 0.000 1.017 305 S CB -0.623 62.565 63.200 -0.021 0.000 0.941 305 S HN 0.637 nan 8.310 nan 0.000 0.430 306 G N 0.221 109.008 108.800 -0.021 0.000 3.028 306 G HA2 0.066 4.026 3.960 -0.000 0.000 0.205 306 G HA3 0.066 4.026 3.960 -0.000 0.000 0.205 306 G C 0.822 175.670 174.900 -0.086 0.000 1.182 306 G CA 0.243 45.337 45.100 -0.009 0.000 0.860 306 G HN 0.412 nan 8.290 nan 0.000 0.507 307 M N -1.493 117.999 119.600 -0.179 0.000 2.902 307 M HA 0.334 4.814 4.480 -0.000 0.000 0.225 307 M C 0.127 176.289 176.300 -0.231 0.000 1.711 307 M CA 0.286 55.308 55.300 -0.463 0.000 1.213 307 M CB 1.213 33.473 32.600 -0.567 0.000 1.265 307 M HN 0.069 nan 8.290 nan 0.000 0.577 308 S N 0.716 116.342 115.700 -0.124 0.000 2.572 308 S HA 0.208 4.677 4.470 -0.000 0.000 0.274 308 S C -0.000 174.584 174.600 -0.026 0.000 1.150 308 S CA -0.645 57.514 58.200 -0.067 0.000 0.944 308 S CB 1.253 64.404 63.200 -0.083 0.000 1.071 308 S HN 0.474 nan 8.310 nan 0.000 0.479 309 E N 2.364 122.555 120.200 -0.014 0.000 2.516 309 E HA -0.014 4.336 4.350 -0.000 0.000 0.199 309 E C 0.096 176.695 176.600 -0.003 0.000 1.069 309 E CA 0.290 56.688 56.400 -0.004 0.000 0.876 309 E CB -1.031 28.668 29.700 -0.001 0.000 0.843 309 E HN 0.504 nan 8.360 nan 0.000 0.530 310 T N 2.771 117.320 114.554 -0.008 0.000 3.416 310 T HA 0.080 4.430 4.350 -0.000 0.000 0.247 310 T C 0.206 174.905 174.700 -0.001 0.000 0.973 310 T CA -0.049 62.047 62.100 -0.008 0.000 1.166 310 T CB -0.129 68.729 68.868 -0.017 0.000 1.040 310 T HN 0.010 nan 8.240 nan 0.000 0.746 311 K N 1.853 122.256 120.400 0.005 0.000 2.397 311 K HA 0.338 4.658 4.320 -0.000 0.000 0.265 311 K C 1.250 177.857 176.600 0.011 0.000 0.982 311 K CA 1.050 57.344 56.287 0.011 0.000 0.931 311 K CB -0.068 32.435 32.500 0.005 0.000 0.943 311 K HN 0.673 nan 8.250 nan 0.000 0.501 312 G N 0.502 109.314 108.800 0.020 0.000 2.248 312 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.263 312 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.263 312 G C -0.775 174.135 174.900 0.016 0.000 1.082 312 G CA 0.113 45.223 45.100 0.018 0.000 0.863 312 G HN 0.592 nan 8.290 nan 0.000 0.495 313 V N -0.608 119.322 119.914 0.028 0.000 2.623 313 V HA 0.956 5.076 4.120 -0.000 0.000 0.304 313 V C -0.028 176.068 176.094 0.002 0.000 1.054 313 V CA 0.461 62.751 62.300 -0.017 0.000 0.882 313 V CB 1.706 33.483 31.823 -0.077 0.000 1.002 313 V HN 1.905 nan 8.190 nan 0.000 0.424 314 A N 5.218 128.017 122.820 -0.034 0.000 2.566 314 A HA 0.802 5.122 4.320 -0.000 0.000 0.292 314 A C -1.085 176.453 177.584 -0.076 0.000 1.112 314 A CA -0.897 51.156 52.037 0.026 0.000 0.707 314 A CB 1.562 20.644 19.000 0.137 0.000 1.302 314 A HN 1.433 nan 8.150 nan 0.000 0.409 315 L N 1.869 123.066 121.223 -0.043 0.000 2.742 315 L HA 0.180 4.520 4.340 -0.000 0.000 0.275 315 L C 1.214 178.146 176.870 0.103 0.000 1.141 315 L CA 0.907 55.727 54.840 -0.034 0.000 0.987 315 L CB -1.035 40.982 42.059 -0.069 0.000 1.319 315 L HN 0.747 nan 8.230 nan 0.000 0.478 316 S N 3.650 119.371 115.700 0.034 0.000 2.500 316 S HA -0.081 4.389 4.470 -0.000 0.000 0.210 316 S C 0.856 175.507 174.600 0.086 0.000 1.101 316 S CA 1.017 59.236 58.200 0.033 0.000 1.272 316 S CB -0.189 62.972 63.200 -0.064 0.000 1.071 316 S HN 0.829 nan 8.310 nan 0.000 0.397 317 N N 0.042 118.766 118.700 0.041 0.000 2.592 317 N HA 0.548 5.288 4.740 -0.000 0.000 0.292 317 N C -1.687 173.886 175.510 0.106 0.000 1.260 317 N CA -0.356 52.726 53.050 0.055 0.000 0.910 317 N CB 1.808 40.292 38.487 -0.004 0.000 1.257 317 N HN 0.105 nan 8.380 nan 0.000 0.569 318 V N 2.102 122.076 119.914 0.100 0.000 2.559 318 V HA 0.417 4.537 4.120 -0.000 0.000 0.289 318 V C -0.238 175.920 176.094 0.107 0.000 1.036 318 V CA -0.585 61.793 62.300 0.130 0.000 0.887 318 V CB 1.199 33.132 31.823 0.184 0.000 1.022 318 V HN 0.489 nan 8.190 nan 0.000 0.442 319 I N 3.318 123.953 120.570 0.109 0.000 2.488 319 I HA 0.542 4.712 4.170 -0.000 0.000 0.299 319 I C -0.265 175.941 176.117 0.149 0.000 0.984 319 I CA -0.543 60.814 61.300 0.095 0.000 1.250 319 I CB 1.499 39.532 38.000 0.056 0.000 1.389 319 I HN 0.759 nan 8.210 nan 0.000 0.488 320 H N 4.629 123.709 119.070 0.016 0.000 2.809 320 H HA 0.301 4.857 4.556 -0.000 0.000 0.268 320 H C -1.258 174.081 175.328 0.019 0.000 1.403 320 H CA -0.479 55.592 56.048 0.038 0.000 1.564 320 H CB 0.538 30.360 29.762 0.099 0.000 1.834 320 H HN 0.404 nan 8.280 nan 0.000 0.613 321 K N 2.829 123.123 120.400 -0.176 0.000 2.172 321 K HA 0.542 4.862 4.320 -0.000 0.000 0.276 321 K C -0.871 175.679 176.600 -0.083 0.000 1.013 321 K CA -0.859 55.319 56.287 -0.181 0.000 0.913 321 K CB 2.163 34.319 32.500 -0.572 0.000 1.055 321 K HN 0.132 nan 8.250 nan 0.000 0.461 322 V N 1.265 121.336 119.914 0.261 0.000 2.760 322 V HA 0.295 4.415 4.120 -0.000 0.000 0.309 322 V C -0.821 175.550 176.094 0.461 0.000 1.077 322 V CA -0.807 61.754 62.300 0.435 0.000 0.910 322 V CB 1.958 34.065 31.823 0.473 0.000 1.008 322 V HN 0.787 nan 8.190 nan 0.000 0.424 323 S N 4.473 120.425 115.700 0.420 0.000 2.756 323 S HA 0.710 5.180 4.470 -0.000 0.000 0.303 323 S C -1.471 173.138 174.600 0.015 0.000 1.135 323 S CA -0.420 57.907 58.200 0.212 0.000 1.066 323 S CB 1.078 64.346 63.200 0.114 0.000 1.008 323 S HN 0.674 nan 8.310 nan 0.000 0.482 324 L N 4.610 125.817 121.223 -0.027 0.000 2.319 324 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 324 L C -0.440 176.263 176.870 -0.278 0.000 1.005 324 L CA 0.022 54.734 54.840 -0.214 0.000 0.828 324 L CB 1.445 43.417 42.059 -0.144 0.000 1.227 324 L HN 0.795 nan 8.230 nan 0.000 0.415 325 E N 5.413 125.354 120.200 -0.432 0.000 2.145 325 E HA 0.396 4.746 4.350 -0.000 0.000 0.270 325 E C -1.346 174.862 176.600 -0.654 0.000 0.906 325 E CA -0.732 55.389 56.400 -0.464 0.000 0.761 325 E CB 1.185 30.695 29.700 -0.317 0.000 1.116 325 E HN 0.475 nan 8.360 nan 0.000 0.408 326 I N 4.445 124.552 120.570 -0.771 0.000 2.362 326 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 326 I C 0.688 176.554 176.117 -0.419 0.000 0.994 326 I CA -0.266 60.618 61.300 -0.693 0.000 1.158 326 I CB 0.810 38.255 38.000 -0.925 0.000 1.315 326 I HN 0.623 nan 8.210 nan 0.000 0.451 327 T N 2.039 116.423 114.554 -0.284 0.000 2.604 327 T HA 0.486 4.836 4.350 -0.000 0.000 0.267 327 T C 0.671 175.388 174.700 0.028 0.000 0.923 327 T CA -0.431 61.583 62.100 -0.143 0.000 1.077 327 T CB 1.470 70.253 68.868 -0.141 0.000 1.392 327 T HN 0.319 nan 8.240 nan 0.000 0.531 328 E N 0.323 120.561 120.200 0.063 0.000 2.299 328 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 328 E C 0.091 176.920 176.600 0.382 0.000 0.998 328 E CA 0.144 56.689 56.400 0.242 0.000 0.851 328 E CB -0.269 29.535 29.700 0.173 0.000 0.795 328 E HN 0.672 nan 8.360 nan 0.000 0.492 329 D N 0.185 120.699 120.400 0.191 0.000 2.525 329 D HA 0.292 4.932 4.640 -0.000 0.000 0.235 329 D C 0.268 176.719 176.300 0.251 0.000 1.137 329 D CA 1.263 55.356 54.000 0.156 0.000 0.868 329 D CB 0.430 41.242 40.800 0.020 0.000 1.180 329 D HN 0.155 nan 8.370 nan 0.000 0.465 330 G N 0.857 109.805 108.800 0.246 0.000 2.340 330 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 330 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 330 G C -0.233 174.794 174.900 0.211 0.000 1.291 330 G CA -0.307 44.976 45.100 0.305 0.000 0.841 330 G HN 0.687 nan 8.290 nan 0.000 0.500 331 G N -1.285 107.641 108.800 0.211 0.000 2.532 331 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 331 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 331 G C -1.066 173.895 174.900 0.101 0.000 1.349 331 G CA -0.266 44.922 45.100 0.146 0.000 1.038 331 G HN 0.443 nan 8.290 nan 0.000 0.518 332 D N -0.929 119.513 120.400 0.069 0.000 2.253 332 D HA 0.560 5.200 4.640 -0.000 0.000 0.249 332 D C -0.391 175.917 176.300 0.014 0.000 1.049 332 D CA 0.216 54.236 54.000 0.034 0.000 0.929 332 D CB 1.763 42.579 40.800 0.027 0.000 1.176 332 D HN 0.220 nan 8.370 nan 0.000 0.437 333 S N 0.957 116.645 115.700 -0.021 0.000 2.548 333 S HA 0.510 4.980 4.470 -0.000 0.000 0.276 333 S C -0.750 173.811 174.600 -0.065 0.000 1.129 333 S CA -0.780 57.391 58.200 -0.048 0.000 0.931 333 S CB 0.569 63.717 63.200 -0.087 0.000 1.068 333 S HN 0.293 nan 8.310 nan 0.000 0.480 334 I N 3.744 124.277 120.570 -0.062 0.000 2.416 334 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 334 I C 0.140 176.202 176.117 -0.092 0.000 1.051 334 I CA -0.319 60.943 61.300 -0.064 0.000 1.375 334 I CB 0.665 38.635 38.000 -0.049 0.000 1.407 334 I HN 0.465 nan 8.210 nan 0.000 0.516 335 E N 6.205 126.348 120.200 -0.094 0.000 2.133 335 E HA 0.236 4.586 4.350 -0.000 0.000 0.274 335 E C -0.383 176.163 176.600 -0.091 0.000 0.930 335 E CA -0.634 55.697 56.400 -0.115 0.000 0.770 335 E CB 1.908 31.534 29.700 -0.123 0.000 1.104 335 E HN 0.473 nan 8.360 nan 0.000 0.403 336 V N 2.369 122.228 119.914 -0.092 0.000 2.975 336 V HA -0.098 4.022 4.120 -0.000 0.000 0.300 336 V C -1.289 174.767 176.094 -0.062 0.000 1.186 336 V CA -0.829 61.429 62.300 -0.071 0.000 1.311 336 V CB -0.345 31.437 31.823 -0.070 0.000 0.917 336 V HN 0.555 nan 8.190 nan 0.000 0.512 337 P HA -0.071 nan 4.420 nan 0.000 0.209 337 P C 0.697 177.971 177.300 -0.043 0.000 1.080 337 P CA 2.358 65.434 63.100 -0.041 0.000 0.971 337 P CB -0.202 31.478 31.700 -0.034 0.000 0.768 338 G N -2.602 106.173 108.800 -0.041 0.000 3.191 338 G HA2 0.462 4.422 3.960 -0.000 0.000 0.309 338 G HA3 0.462 4.422 3.960 -0.000 0.000 0.309 338 G C 0.209 175.083 174.900 -0.043 0.000 1.596 338 G CA 0.319 45.395 45.100 -0.041 0.000 0.955 338 G HN 0.324 nan 8.290 nan 0.000 0.508 339 A N 1.153 123.941 122.820 -0.052 0.000 2.238 339 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 339 A C 2.356 179.908 177.584 -0.053 0.000 1.177 339 A CA 1.305 53.312 52.037 -0.051 0.000 0.804 339 A CB -0.131 18.831 19.000 -0.064 0.000 0.823 339 A HN 0.843 nan 8.150 nan 0.000 0.482 340 R N 0.513 120.980 120.500 -0.055 0.000 2.280 340 R HA 0.217 4.557 4.340 -0.000 0.000 0.207 340 R C 1.572 177.839 176.300 -0.055 0.000 1.043 340 R CA 1.468 57.531 56.100 -0.062 0.000 1.006 340 R CB -1.194 29.072 30.300 -0.056 0.000 0.885 340 R HN 1.016 nan 8.270 nan 0.000 0.467 341 I N -5.416 115.130 120.570 -0.041 0.000 4.197 341 I HA 0.304 4.474 4.170 -0.000 0.000 0.307 341 I C 1.003 177.108 176.117 -0.019 0.000 1.236 341 I CA 0.014 61.296 61.300 -0.030 0.000 1.321 341 I CB 0.579 38.564 38.000 -0.024 0.000 1.309 341 I HN 0.033 nan 8.210 nan 0.000 0.450 342 L N 1.773 122.985 121.223 -0.019 0.000 2.912 342 L HA 0.481 4.821 4.340 -0.000 0.000 0.240 342 L C 0.007 176.874 176.870 -0.004 0.000 1.262 342 L CA 0.332 55.166 54.840 -0.010 0.000 1.058 342 L CB 0.032 42.083 42.059 -0.014 0.000 1.383 342 L HN 0.394 nan 8.230 nan 0.000 0.512 343 Q N -1.129 118.671 119.800 0.000 0.000 2.647 343 Q HA 0.206 4.546 4.340 -0.000 0.000 0.283 343 Q C -1.277 174.744 176.000 0.035 0.000 0.943 343 Q CA -0.862 54.953 55.803 0.019 0.000 0.813 343 Q CB 1.581 30.316 28.738 -0.005 0.000 1.477 343 Q HN 0.222 nan 8.270 nan 0.000 0.393 344 H N 1.584 120.645 119.070 -0.016 0.000 2.732 344 H HA 0.179 4.731 4.556 -0.007 0.000 0.351 344 H C -0.570 174.750 175.328 -0.014 0.000 1.090 344 H CA 0.855 56.895 56.048 -0.012 0.000 1.431 344 H CB 0.920 30.678 29.762 -0.006 0.000 1.447 344 H HN 0.391 nan 8.280 nan 0.000 0.582 345 K N 3.967 124.029 120.400 -0.563 0.000 3.129 345 K HA 0.088 4.408 4.320 -0.000 0.000 0.224 345 K C -0.402 176.029 176.600 -0.283 0.000 1.249 345 K CA -0.502 55.597 56.287 -0.314 0.000 1.177 345 K CB 0.012 32.368 32.500 -0.241 0.000 1.393 345 K HN 0.666 nan 8.250 nan 0.000 0.459 346 D N 2.074 122.409 120.400 -0.108 0.000 2.312 346 D HA -0.033 4.607 4.640 -0.000 0.000 0.244 346 D C -0.245 176.071 176.300 0.025 0.000 1.328 346 D CA 0.606 54.650 54.000 0.073 0.000 0.965 346 D CB 0.850 41.795 40.800 0.242 0.000 1.140 346 D HN 0.540 nan 8.370 nan 0.000 0.523 347 E N -0.588 119.636 120.200 0.041 0.000 2.352 347 E HA 0.516 4.866 4.350 -0.000 0.000 0.280 347 E C -1.664 174.944 176.600 0.013 0.000 0.930 347 E CA -0.845 55.567 56.400 0.020 0.000 0.765 347 E CB 1.303 31.010 29.700 0.012 0.000 1.219 347 E HN 0.181 nan 8.360 nan 0.000 0.434 348 L N 3.042 124.259 121.223 -0.010 0.000 2.427 348 L HA 0.479 4.819 4.340 -0.000 0.000 0.264 348 L C -1.420 175.418 176.870 -0.053 0.000 0.989 348 L CA -0.236 54.578 54.840 -0.044 0.000 0.865 348 L CB 1.196 43.199 42.059 -0.094 0.000 1.209 348 L HN 0.783 nan 8.230 nan 0.000 0.430 349 N N 3.953 122.637 118.700 -0.026 0.000 2.609 349 N HA 0.423 5.163 4.740 -0.000 0.000 0.234 349 N C -0.195 175.287 175.510 -0.046 0.000 1.001 349 N CA -0.284 52.759 53.050 -0.010 0.000 0.926 349 N CB 1.253 39.761 38.487 0.035 0.000 1.130 349 N HN 0.715 nan 8.380 nan 0.000 0.510 350 A N 3.256 126.015 122.820 -0.101 0.000 3.077 350 A HA 0.029 4.349 4.320 -0.000 0.000 0.255 350 A C 0.637 178.281 177.584 0.099 0.000 1.728 350 A CA -0.421 51.528 52.037 -0.145 0.000 1.383 350 A CB -0.384 18.396 19.000 -0.367 0.000 1.097 350 A HN 0.821 nan 8.150 nan 0.000 0.634 351 D N 0.192 120.614 120.400 0.037 0.000 2.358 351 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 351 D C 0.308 176.353 176.300 -0.424 0.000 1.123 351 D CA 0.039 54.082 54.000 0.071 0.000 0.833 351 D CB -0.268 40.587 40.800 0.092 0.000 0.946 351 D HN 0.689 nan 8.370 nan 0.000 0.505 352 H N -2.707 116.128 119.070 -0.391 0.000 2.960 352 H HA 0.512 5.068 4.556 -0.001 0.000 0.338 352 H C -3.192 172.140 175.328 0.006 0.000 1.261 352 H CA -2.238 53.437 56.048 -0.621 0.000 1.136 352 H CB -0.088 29.518 29.762 -0.260 0.000 1.875 352 H HN -0.318 nan 8.280 nan 0.000 0.550 353 P HA -0.015 nan 4.420 nan 0.000 0.263 353 P C -0.836 176.676 177.300 0.353 0.000 1.175 353 P CA 0.789 64.099 63.100 0.349 0.000 0.761 353 P CB -0.082 31.754 31.700 0.227 0.000 0.794 354 F N 1.076 121.223 119.950 0.328 0.000 2.662 354 F HA 0.702 5.230 4.527 0.002 0.000 0.312 354 F C -1.358 174.624 175.800 0.303 0.000 1.113 354 F CA -1.486 56.660 58.000 0.242 0.000 0.951 354 F CB 0.835 39.935 39.000 0.167 0.000 1.344 354 F HN 0.031 nan 8.300 nan 0.000 0.462 355 I N 1.875 122.763 120.570 0.529 0.000 2.648 355 I HA 0.540 4.710 4.170 -0.000 0.000 0.304 355 I C -1.277 175.134 176.117 0.490 0.000 1.009 355 I CA -1.164 60.352 61.300 0.361 0.000 1.114 355 I CB 2.168 40.319 38.000 0.251 0.000 1.293 355 I HN 0.804 nan 8.210 nan 0.000 0.449 356 Y N 4.503 125.042 120.300 0.397 0.000 2.571 356 Y HA 0.797 5.347 4.550 -0.000 0.000 0.341 356 Y C -1.214 174.793 175.900 0.179 0.000 1.076 356 Y CA -1.609 56.690 58.100 0.332 0.000 1.029 356 Y CB 1.061 39.807 38.460 0.478 0.000 1.308 356 Y HN 0.465 nan 8.280 nan 0.000 0.461 357 I N 0.636 121.362 120.570 0.260 0.000 2.686 357 I HA 0.693 4.863 4.170 -0.000 0.000 0.295 357 I C -1.743 174.574 176.117 0.334 0.000 1.114 357 I CA -1.244 60.081 61.300 0.042 0.000 1.038 357 I CB 2.539 40.307 38.000 -0.387 0.000 1.238 357 I HN 0.712 nan 8.210 nan 0.000 0.420 358 I N 5.337 126.118 120.570 0.352 0.000 2.371 358 I HA 0.430 4.600 4.170 -0.000 0.000 0.282 358 I C -0.080 176.203 176.117 0.277 0.000 1.031 358 I CA -0.430 61.119 61.300 0.415 0.000 1.180 358 I CB 1.188 39.510 38.000 0.535 0.000 1.336 358 I HN 0.667 nan 8.210 nan 0.000 0.467 359 R N 5.175 125.867 120.500 0.321 0.000 2.428 359 R HA 0.256 4.596 4.340 -0.000 0.000 0.294 359 R C -0.096 176.368 176.300 0.273 0.000 1.000 359 R CA -0.511 55.741 56.100 0.253 0.000 0.960 359 R CB 0.899 31.375 30.300 0.292 0.000 1.076 359 R HN 0.549 nan 8.270 nan 0.000 0.475 360 H N 5.223 124.355 119.070 0.104 0.000 2.820 360 H HA 0.075 4.631 4.556 0.000 0.000 0.278 360 H C -0.039 175.359 175.328 0.117 0.000 1.142 360 H CA -0.555 55.554 56.048 0.101 0.000 1.346 360 H CB 0.771 30.556 29.762 0.039 0.000 1.438 360 H HN 0.694 nan 8.280 nan 0.000 0.473 361 N N 4.424 123.109 118.700 -0.024 0.000 2.137 361 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 361 N C 1.767 177.166 175.510 -0.185 0.000 1.017 361 N CA 1.060 54.084 53.050 -0.044 0.000 0.859 361 N CB -0.021 38.490 38.487 0.042 0.000 1.002 361 N HN 0.646 nan 8.380 nan 0.000 0.428 362 K N 0.571 120.719 120.400 -0.420 0.000 2.057 362 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 362 K C 1.855 178.315 176.600 -0.233 0.000 1.049 362 K CA 1.819 57.915 56.287 -0.318 0.000 0.931 362 K CB -0.012 32.294 32.500 -0.323 0.000 0.714 362 K HN 0.366 nan 8.250 nan 0.000 0.440 363 T N -3.035 111.345 114.554 -0.292 0.000 3.014 363 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 363 T C 0.599 175.284 174.700 -0.025 0.000 1.060 363 T CA -0.346 61.726 62.100 -0.047 0.000 1.040 363 T CB 0.290 69.238 68.868 0.132 0.000 0.971 363 T HN 0.214 nan 8.240 nan 0.000 0.497 364 R N 0.641 121.117 120.500 -0.041 0.000 3.854 364 R HA -0.095 4.245 4.340 -0.000 0.000 0.352 364 R C -1.167 175.146 176.300 0.021 0.000 1.156 364 R CA 0.398 56.493 56.100 -0.008 0.000 0.917 364 R CB -2.625 27.657 30.300 -0.029 0.000 1.471 364 R HN 0.558 nan 8.270 nan 0.000 0.521 365 N N 0.192 118.940 118.700 0.080 0.000 2.524 365 N HA 0.377 5.117 4.740 -0.000 0.000 0.283 365 N C 0.301 175.849 175.510 0.062 0.000 1.142 365 N CA -0.361 52.733 53.050 0.074 0.000 0.984 365 N CB 0.794 39.336 38.487 0.092 0.000 1.155 365 N HN 0.086 nan 8.380 nan 0.000 0.467 366 I N 3.116 123.698 120.570 0.020 0.000 2.322 366 I HA 0.066 4.236 4.170 -0.000 0.000 0.292 366 I C 0.619 176.702 176.117 -0.057 0.000 1.060 366 I CA -0.231 61.054 61.300 -0.025 0.000 1.309 366 I CB 0.460 38.413 38.000 -0.078 0.000 1.415 366 I HN 0.532 nan 8.210 nan 0.000 0.492 367 I N 5.940 126.442 120.570 -0.112 0.000 2.703 367 I HA 0.090 4.260 4.170 -0.000 0.000 0.259 367 I C 0.336 176.057 176.117 -0.661 0.000 1.151 367 I CA 0.973 62.039 61.300 -0.390 0.000 1.470 367 I CB -0.507 37.212 38.000 -0.470 0.000 1.112 367 I HN 0.288 nan 8.210 nan 0.000 0.437 368 F N -0.239 119.726 119.950 0.025 0.000 2.574 368 F HA 0.469 4.996 4.527 -0.000 0.000 0.313 368 F C -0.645 175.191 175.800 0.059 0.000 1.130 368 F CA -0.996 57.047 58.000 0.072 0.000 0.936 368 F CB 1.933 41.043 39.000 0.184 0.000 1.219 368 F HN -0.322 nan 8.300 nan 0.000 0.445 369 F N 1.704 121.603 119.950 -0.086 0.000 2.529 369 F HA 0.865 5.392 4.527 0.001 0.000 0.320 369 F C -0.255 175.473 175.800 -0.120 0.000 1.118 369 F CA -1.311 56.545 58.000 -0.240 0.000 0.915 369 F CB 1.859 40.521 39.000 -0.563 0.000 1.161 369 F HN 0.555 nan 8.300 nan 0.000 0.445 370 G N 4.482 113.409 108.800 0.211 0.000 2.601 370 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 370 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 370 G C -2.352 172.368 174.900 -0.300 0.000 1.456 370 G CA -0.954 44.129 45.100 -0.027 0.000 0.804 370 G HN 0.655 nan 8.290 nan 0.000 0.499 371 K N -0.292 120.159 120.400 0.085 0.000 2.259 371 K HA 0.678 4.997 4.320 -0.000 0.000 0.252 371 K C -1.848 174.812 176.600 0.099 0.000 0.936 371 K CA -0.925 55.441 56.287 0.131 0.000 0.810 371 K CB 2.048 34.714 32.500 0.276 0.000 1.143 371 K HN 0.324 nan 8.250 nan 0.000 0.427 372 F N 3.554 123.361 119.950 -0.238 0.000 2.443 372 F HA 0.279 4.807 4.527 0.001 0.000 0.369 372 F C 0.200 175.804 175.800 -0.328 0.000 1.090 372 F CA -0.246 57.486 58.000 -0.446 0.000 1.129 372 F CB 1.245 39.610 39.000 -1.060 0.000 1.367 372 F HN 0.589 nan 8.300 nan 0.000 0.465 373 S N 1.544 117.027 115.700 -0.362 0.000 2.470 373 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 373 S C 0.391 174.894 174.600 -0.162 0.000 1.006 373 S CA 0.808 58.919 58.200 -0.149 0.000 0.934 373 S CB -0.079 63.061 63.200 -0.101 0.000 0.778 373 S HN 0.708 nan 8.310 nan 0.000 0.517 374 S N -0.452 114.826 115.700 -0.703 0.000 2.688 374 S HA 0.364 4.834 4.470 -0.000 0.000 0.269 374 S C -3.388 170.628 174.600 -0.973 0.000 1.060 374 S CA -1.185 56.633 58.200 -0.638 0.000 0.844 374 S CB 0.186 63.286 63.200 -0.167 0.000 1.095 374 S HN -0.121 nan 8.310 nan 0.000 0.466 375 P HA 0.000 nan 4.420 nan 0.000 0.216 375 P CA 0.000 62.920 63.100 -0.300 0.000 0.800 375 P CB 0.000 31.638 31.700 -0.103 0.000 0.726