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 2isq_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRIAKDVTEL IGNTPLVYLN NVAEGCVGRV AAKLEMMEPC SSVKDRIGFS DATA SEQUENCE MISDAEKKGL IKPGESVLIE PTSGNTGVGL AFTAAAKGYK LIITMPASMS DATA SEQUENCE TERRIILLAF GVELVLTDPA KGMKGAIAKA EEILAKTPNG YMLQQFENPA DATA SEQUENCE NPKIHYETTG PEIWKGTGGK IDGFVSGIGT GGTITGAGKY LKEQNANVKL DATA SEQUENCE YGVEPVESAI LSGGKPGPHK IQGIGAGFIP SVLNVDLIDE VVQVSSDESI DATA SEQUENCE DMARQLALKE GLLVGISSGA AAAAAIKLAQ RPENAGKLFV AIFPSFGERY DATA SEQUENCE LSTVLFDATR KEAEAMTFEA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.593 174.600 -0.011 0.000 1.055 3 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 3 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 4 R N -0.235 120.257 120.500 -0.012 0.000 2.846 4 R HA 0.830 5.170 4.340 -0.000 0.000 0.263 4 R C -1.692 174.601 176.300 -0.012 0.000 1.080 4 R CA -0.992 55.102 56.100 -0.011 0.000 0.961 4 R CB 0.573 30.867 30.300 -0.011 0.000 1.231 4 R HN 0.509 nan 8.270 nan 0.000 0.465 5 I N 1.467 122.031 120.570 -0.011 0.000 2.377 5 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 5 I C 0.167 176.277 176.117 -0.011 0.000 0.987 5 I CA -1.082 60.212 61.300 -0.010 0.000 1.185 5 I CB 1.927 39.922 38.000 -0.007 0.000 1.341 5 I HN 0.826 nan 8.210 nan 0.000 0.455 6 A N 6.174 128.986 122.820 -0.013 0.000 2.477 6 A HA 0.083 4.403 4.320 -0.000 0.000 0.246 6 A C 1.464 179.042 177.584 -0.009 0.000 1.078 6 A CA -0.142 51.885 52.037 -0.016 0.000 0.770 6 A CB 0.286 19.274 19.000 -0.020 0.000 1.011 6 A HN 0.952 nan 8.150 nan 0.000 0.494 7 K N 0.999 121.392 120.400 -0.011 0.000 2.097 7 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 7 K C -0.111 176.490 176.600 0.002 0.000 1.049 7 K CA 1.945 58.230 56.287 -0.003 0.000 0.933 7 K CB -0.110 32.388 32.500 -0.003 0.000 0.717 7 K HN 0.970 nan 8.250 nan 0.000 0.442 8 D N -3.600 116.800 120.400 -0.000 0.000 2.725 8 D HA -0.058 4.582 4.640 -0.000 0.000 0.292 8 D C 0.381 176.690 176.300 0.015 0.000 1.288 8 D CA -0.532 53.476 54.000 0.013 0.000 0.784 8 D CB 1.048 41.860 40.800 0.019 0.000 1.308 8 D HN -0.232 nan 8.370 nan 0.000 0.429 9 V N 0.400 120.346 119.914 0.053 0.000 2.439 9 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 9 V C 2.180 178.328 176.094 0.091 0.000 1.074 9 V CA 3.409 65.766 62.300 0.095 0.000 1.076 9 V CB -0.960 30.982 31.823 0.197 0.000 0.664 9 V HN 0.897 nan 8.190 nan 0.000 0.461 10 T N -2.642 111.923 114.554 0.017 0.000 2.881 10 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 10 T C 1.471 176.001 174.700 -0.282 0.000 1.068 10 T CA 1.656 63.664 62.100 -0.153 0.000 1.131 10 T CB -0.510 68.230 68.868 -0.214 0.000 0.871 10 T HN 0.707 nan 8.240 nan 0.000 0.479 11 E N 0.111 120.215 120.200 -0.161 0.000 2.502 11 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 11 E C 0.967 177.502 176.600 -0.108 0.000 1.062 11 E CA -0.075 56.233 56.400 -0.153 0.000 0.867 11 E CB 0.053 29.700 29.700 -0.088 0.000 0.888 11 E HN 0.341 nan 8.360 nan 0.000 0.510 12 L N 0.545 121.722 121.223 -0.077 0.000 2.585 12 L HA 0.186 4.526 4.340 -0.000 0.000 0.226 12 L C 0.675 177.513 176.870 -0.053 0.000 1.113 12 L CA 0.284 55.093 54.840 -0.052 0.000 0.876 12 L CB 0.091 42.133 42.059 -0.029 0.000 1.072 12 L HN 0.035 nan 8.230 nan 0.000 0.468 13 I N -0.510 120.019 120.570 -0.069 0.000 2.779 13 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 13 I C 1.352 177.439 176.117 -0.051 0.000 1.134 13 I CA 0.530 61.805 61.300 -0.042 0.000 1.398 13 I CB -0.044 37.922 38.000 -0.057 0.000 1.404 13 I HN 0.342 nan 8.210 nan 0.000 0.587 14 G N 4.361 113.153 108.800 -0.013 0.000 2.693 14 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.226 14 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.226 14 G C 0.160 175.050 174.900 -0.018 0.000 1.354 14 G CA -0.116 44.980 45.100 -0.008 0.000 0.873 14 G HN 0.839 nan 8.290 nan 0.000 0.562 15 N N -0.500 118.188 118.700 -0.020 0.000 2.721 15 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 15 N C 0.846 176.343 175.510 -0.023 0.000 1.072 15 N CA 2.205 55.239 53.050 -0.027 0.000 0.710 15 N CB -1.814 36.652 38.487 -0.035 0.000 0.993 15 N HN 1.829 nan 8.380 nan 0.000 0.547 16 T N -1.088 113.460 114.554 -0.009 0.000 2.918 16 T HA 0.389 4.739 4.350 -0.000 0.000 0.302 16 T C -1.710 172.976 174.700 -0.022 0.000 1.045 16 T CA -1.131 60.965 62.100 -0.008 0.000 1.114 16 T CB 1.865 70.745 68.868 0.019 0.000 0.965 16 T HN 0.031 nan 8.240 nan 0.000 0.540 17 P HA 0.311 nan 4.420 nan 0.000 0.272 17 P C -1.104 176.151 177.300 -0.076 0.000 1.240 17 P CA -0.687 62.382 63.100 -0.052 0.000 0.791 17 P CB 0.599 32.271 31.700 -0.046 0.000 0.978 18 L N 1.671 122.828 121.223 -0.110 0.000 2.362 18 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 18 L C -0.363 176.386 176.870 -0.203 0.000 0.998 18 L CA -0.702 54.038 54.840 -0.168 0.000 0.820 18 L CB 1.607 43.552 42.059 -0.189 0.000 1.270 18 L HN 0.184 nan 8.230 nan 0.000 0.415 19 V N 4.556 124.333 119.914 -0.228 0.000 2.841 19 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 19 V C -1.243 174.743 176.094 -0.180 0.000 1.090 19 V CA -0.538 61.655 62.300 -0.179 0.000 0.930 19 V CB 2.083 33.856 31.823 -0.083 0.000 1.014 19 V HN 0.558 nan 8.190 nan 0.000 0.425 20 Y N 5.117 125.394 120.300 -0.039 0.000 2.309 20 Y HA 0.494 5.044 4.550 -0.000 0.000 0.327 20 Y C 0.507 176.399 175.900 -0.012 0.000 1.172 20 Y CA -0.407 57.678 58.100 -0.024 0.000 1.280 20 Y CB 1.102 39.557 38.460 -0.009 0.000 1.234 20 Y HN 0.462 nan 8.280 nan 0.000 0.512 21 L N 4.573 125.917 121.223 0.202 0.000 2.281 21 L HA 0.238 4.578 4.340 -0.000 0.000 0.285 21 L C 0.554 177.488 176.870 0.106 0.000 1.074 21 L CA -0.254 54.665 54.840 0.131 0.000 0.817 21 L CB 0.612 42.746 42.059 0.125 0.000 1.168 21 L HN 0.764 nan 8.230 nan 0.000 0.434 22 N N 1.903 120.652 118.700 0.081 0.000 2.426 22 N HA -0.001 4.738 4.740 -0.000 0.000 0.205 22 N C 0.893 176.420 175.510 0.029 0.000 1.040 22 N CA 0.850 53.926 53.050 0.044 0.000 0.990 22 N CB 0.064 38.575 38.487 0.040 0.000 1.215 22 N HN 0.565 nan 8.380 nan 0.000 0.491 23 N N 1.003 119.722 118.700 0.032 0.000 2.422 23 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 23 N C 1.667 177.189 175.510 0.020 0.000 1.080 23 N CA 0.162 53.224 53.050 0.021 0.000 0.893 23 N CB 0.647 39.145 38.487 0.019 0.000 0.973 23 N HN 0.066 nan 8.380 nan 0.000 0.456 24 V N -2.092 117.842 119.914 0.033 0.000 2.951 24 V HA 0.248 4.368 4.120 -0.000 0.000 0.255 24 V C 1.679 177.785 176.094 0.020 0.000 1.088 24 V CA 0.921 63.237 62.300 0.028 0.000 1.109 24 V CB -0.353 31.498 31.823 0.046 0.000 0.724 24 V HN 0.084 nan 8.190 nan 0.000 0.471 25 A N 0.298 123.134 122.820 0.026 0.000 2.327 25 A HA 0.200 4.520 4.320 -0.000 0.000 0.228 25 A C 0.975 178.559 177.584 0.000 0.000 1.275 25 A CA -0.120 51.926 52.037 0.015 0.000 0.875 25 A CB -0.750 18.269 19.000 0.032 0.000 0.925 25 A HN 0.688 nan 8.150 nan 0.000 0.493 26 E N -0.099 120.100 120.200 -0.001 0.000 2.465 26 E HA 0.261 4.611 4.350 -0.000 0.000 0.260 26 E C 1.232 177.824 176.600 -0.013 0.000 0.980 26 E CA 0.888 57.283 56.400 -0.007 0.000 0.927 26 E CB 0.033 29.729 29.700 -0.006 0.000 0.934 26 E HN 0.706 nan 8.360 nan 0.000 0.459 27 G N 3.214 112.006 108.800 -0.013 0.000 2.194 27 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 27 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 27 G C 0.170 175.060 174.900 -0.017 0.000 0.987 27 G CA -0.012 45.078 45.100 -0.016 0.000 0.635 27 G HN 0.651 nan 8.290 nan 0.000 0.520 28 C N 1.229 120.519 119.300 -0.016 0.000 2.527 28 C HA 0.519 4.979 4.460 -0.000 0.000 0.396 28 C C 2.226 177.217 174.990 0.002 0.000 1.289 28 C CA 0.145 59.155 59.018 -0.013 0.000 2.047 28 C CB 0.927 28.662 27.740 -0.009 0.000 2.568 28 C HN 0.864 nan 8.230 nan 0.000 0.573 29 V N 1.570 121.492 119.914 0.015 0.000 3.565 29 V HA 0.326 4.446 4.120 -0.000 0.000 0.260 29 V C 1.101 177.230 176.094 0.058 0.000 1.231 29 V CA 0.853 63.169 62.300 0.026 0.000 1.100 29 V CB -1.079 30.761 31.823 0.027 0.000 0.807 29 V HN 0.878 nan 8.190 nan 0.000 0.454 30 G N 0.399 109.256 108.800 0.094 0.000 2.557 30 G HA2 0.578 4.538 3.960 -0.000 0.000 0.292 30 G HA3 0.578 4.538 3.960 -0.000 0.000 0.292 30 G C -0.672 174.325 174.900 0.162 0.000 1.237 30 G CA -0.885 44.335 45.100 0.200 0.000 0.978 30 G HN 0.481 nan 8.290 nan 0.000 0.498 31 R N -1.068 119.575 120.500 0.238 0.000 2.599 31 R HA 0.566 4.906 4.340 -0.000 0.000 0.295 31 R C -1.624 174.858 176.300 0.304 0.000 0.963 31 R CA -0.494 55.718 56.100 0.187 0.000 0.883 31 R CB 2.083 32.456 30.300 0.123 0.000 1.171 31 R HN 0.304 nan 8.270 nan 0.000 0.450 32 V N 3.414 123.486 119.914 0.263 0.000 2.409 32 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 32 V C -0.497 175.746 176.094 0.248 0.000 1.020 32 V CA -0.675 61.775 62.300 0.251 0.000 0.848 32 V CB 1.492 33.405 31.823 0.150 0.000 0.990 32 V HN 0.928 nan 8.190 nan 0.000 0.430 33 A N 4.086 126.984 122.820 0.129 0.000 2.342 33 A HA 0.933 5.253 4.320 -0.000 0.000 0.323 33 A C -0.035 177.460 177.584 -0.149 0.000 1.125 33 A CA -0.405 51.580 52.037 -0.088 0.000 0.785 33 A CB 1.430 20.266 19.000 -0.274 0.000 1.221 33 A HN 1.241 nan 8.150 nan 0.000 0.463 34 A N 1.976 124.606 122.820 -0.317 0.000 2.292 34 A HA 0.640 4.960 4.320 -0.000 0.000 0.319 34 A C -0.050 177.294 177.584 -0.399 0.000 1.206 34 A CA -0.657 51.012 52.037 -0.613 0.000 0.835 34 A CB 0.468 18.627 19.000 -1.401 0.000 1.164 34 A HN 0.722 nan 8.150 nan 0.000 0.505 35 K N 3.382 123.640 120.400 -0.235 0.000 2.250 35 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 35 K C -0.786 175.796 176.600 -0.030 0.000 1.098 35 K CA 0.001 56.245 56.287 -0.072 0.000 0.916 35 K CB -0.299 32.237 32.500 0.061 0.000 1.209 35 K HN 0.609 nan 8.250 nan 0.000 0.461 36 L N 5.156 126.357 121.223 -0.036 0.000 2.451 36 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 36 L C 0.779 177.709 176.870 0.100 0.000 1.258 36 L CA -0.171 54.706 54.840 0.062 0.000 1.132 36 L CB 0.113 42.197 42.059 0.041 0.000 1.361 36 L HN 0.644 nan 8.230 nan 0.000 0.438 37 E N 2.377 122.669 120.200 0.153 0.000 2.482 37 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 37 E C 1.899 178.583 176.600 0.140 0.000 1.047 37 E CA 0.659 57.142 56.400 0.140 0.000 0.869 37 E CB 0.116 29.917 29.700 0.169 0.000 0.836 37 E HN 0.777 nan 8.360 nan 0.000 0.520 38 M N -1.974 117.737 119.600 0.184 0.000 2.460 38 M HA 0.054 4.534 4.480 -0.000 0.000 0.263 38 M C 1.622 177.951 176.300 0.048 0.000 1.071 38 M CA 1.234 56.656 55.300 0.203 0.000 1.096 38 M CB -0.114 32.700 32.600 0.357 0.000 1.408 38 M HN -0.126 nan 8.290 nan 0.000 0.463 39 M N 0.582 120.193 119.600 0.019 0.000 2.505 39 M HA 0.244 4.724 4.480 -0.000 0.000 0.230 39 M C -0.023 176.245 176.300 -0.053 0.000 1.153 39 M CA 0.276 55.544 55.300 -0.054 0.000 0.997 39 M CB -0.505 32.072 32.600 -0.037 0.000 1.606 39 M HN 0.238 nan 8.290 nan 0.000 0.481 40 E N 1.726 121.910 120.200 -0.027 0.000 2.409 40 E HA 0.057 4.407 4.350 -0.000 0.000 0.257 40 E C -1.403 175.123 176.600 -0.122 0.000 1.150 40 E CA -1.244 55.128 56.400 -0.046 0.000 0.942 40 E CB 0.373 30.072 29.700 -0.003 0.000 0.979 40 E HN 0.051 nan 8.360 nan 0.000 0.447 41 P HA -0.168 nan 4.420 nan 0.000 0.217 41 P C 0.561 177.658 177.300 -0.339 0.000 1.151 41 P CA 1.398 64.332 63.100 -0.276 0.000 0.849 41 P CB 0.243 31.720 31.700 -0.371 0.000 0.787 42 C N -0.454 118.603 119.300 -0.406 0.000 2.469 42 C HA 0.368 4.828 4.460 -0.000 0.000 0.298 42 C C 1.320 176.259 174.990 -0.086 0.000 1.436 42 C CA 0.361 59.216 59.018 -0.270 0.000 1.783 42 C CB -1.755 25.754 27.740 -0.384 0.000 2.726 42 C HN 0.290 nan 8.230 nan 0.000 0.541 43 S N 0.263 115.926 115.700 -0.062 0.000 2.829 43 S HA -0.181 4.289 4.470 -0.000 0.000 0.267 43 S C 0.449 175.118 174.600 0.114 0.000 1.293 43 S CA 1.558 59.779 58.200 0.036 0.000 1.375 43 S CB -1.537 61.725 63.200 0.104 0.000 1.700 43 S HN 0.994 nan 8.310 nan 0.000 0.668 44 S N -0.798 114.958 115.700 0.093 0.000 2.661 44 S HA 0.762 5.232 4.470 -0.000 0.000 0.285 44 S C 0.570 175.253 174.600 0.139 0.000 1.138 44 S CA -0.180 58.107 58.200 0.143 0.000 0.855 44 S CB 1.809 65.107 63.200 0.163 0.000 1.136 44 S HN 0.660 nan 8.310 nan 0.000 0.484 45 V N 1.365 121.377 119.914 0.164 0.000 2.759 45 V HA -0.050 4.070 4.120 -0.000 0.000 0.256 45 V C 1.651 177.865 176.094 0.201 0.000 1.080 45 V CA 1.598 64.011 62.300 0.189 0.000 1.101 45 V CB -0.911 31.030 31.823 0.197 0.000 0.698 45 V HN 0.817 nan 8.190 nan 0.000 0.477 46 K N 0.194 120.699 120.400 0.175 0.000 2.442 46 K HA -0.075 4.245 4.320 -0.000 0.000 0.198 46 K C 1.516 178.232 176.600 0.193 0.000 1.042 46 K CA 1.014 57.400 56.287 0.165 0.000 0.958 46 K CB -0.590 31.995 32.500 0.141 0.000 0.766 46 K HN 0.510 nan 8.250 nan 0.000 0.474 47 D N 0.773 121.307 120.400 0.223 0.000 2.263 47 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 47 D C 1.892 178.359 176.300 0.278 0.000 0.971 47 D CA 0.727 54.941 54.000 0.357 0.000 0.867 47 D CB 0.114 41.060 40.800 0.243 0.000 0.929 47 D HN 0.206 nan 8.370 nan 0.000 0.492 48 R N 0.269 120.877 120.500 0.179 0.000 2.055 48 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 48 R C 2.562 178.914 176.300 0.088 0.000 1.143 48 R CA 1.053 57.220 56.100 0.112 0.000 0.945 48 R CB -0.415 29.902 30.300 0.027 0.000 0.841 48 R HN 0.301 nan 8.270 nan 0.000 0.429 49 I N -1.885 118.709 120.570 0.040 0.000 2.676 49 I HA 0.070 4.240 4.170 -0.000 0.000 0.259 49 I C 2.000 178.127 176.117 0.018 0.000 1.194 49 I CA 1.453 62.756 61.300 0.005 0.000 1.473 49 I CB -0.570 37.441 38.000 0.018 0.000 1.096 49 I HN 0.059 nan 8.210 nan 0.000 0.443 50 G N 1.580 110.417 108.800 0.062 0.000 2.446 50 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 50 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 50 G C 1.492 176.369 174.900 -0.039 0.000 1.168 50 G CA 1.142 46.250 45.100 0.013 0.000 0.771 50 G HN 0.534 nan 8.290 nan 0.000 0.551 51 F N 2.743 122.617 119.950 -0.126 0.000 2.098 51 F HA -0.089 4.437 4.527 -0.000 0.000 0.294 51 F C 3.046 178.784 175.800 -0.104 0.000 1.107 51 F CA 1.839 59.752 58.000 -0.145 0.000 1.234 51 F CB -0.556 38.379 39.000 -0.108 0.000 1.002 51 F HN 0.258 nan 8.300 nan 0.000 0.472 52 S N 1.280 116.871 115.700 -0.182 0.000 2.359 52 S HA -0.342 4.128 4.470 -0.000 0.000 0.223 52 S C 2.104 176.526 174.600 -0.296 0.000 1.039 52 S CA 1.956 59.989 58.200 -0.278 0.000 1.042 52 S CB -1.099 62.057 63.200 -0.073 0.000 0.915 52 S HN 0.564 nan 8.310 nan 0.000 0.439 53 M N 0.772 120.262 119.600 -0.183 0.000 2.149 53 M HA -0.036 4.444 4.480 -0.000 0.000 0.261 53 M C 2.209 178.393 176.300 -0.194 0.000 1.064 53 M CA 1.354 56.576 55.300 -0.130 0.000 1.102 53 M CB -0.663 31.903 32.600 -0.056 0.000 1.369 53 M HN 0.337 nan 8.290 nan 0.000 0.408 54 I N -0.656 119.734 120.570 -0.299 0.000 2.110 54 I HA -0.243 3.927 4.170 -0.000 0.000 0.236 54 I C 2.642 178.506 176.117 -0.422 0.000 1.068 54 I CA 1.396 62.459 61.300 -0.396 0.000 1.333 54 I CB -1.371 36.381 38.000 -0.414 0.000 1.054 54 I HN 0.292 nan 8.210 nan 0.000 0.402 55 S N 0.662 116.019 115.700 -0.572 0.000 2.380 55 S HA -0.310 4.160 4.470 -0.000 0.000 0.229 55 S C 1.761 176.167 174.600 -0.324 0.000 1.043 55 S CA 2.417 60.289 58.200 -0.546 0.000 1.038 55 S CB -0.425 62.137 63.200 -1.063 0.000 0.872 55 S HN 0.466 nan 8.310 nan 0.000 0.456 56 D N 0.068 120.297 120.400 -0.285 0.000 2.178 56 D HA 0.044 4.684 4.640 -0.000 0.000 0.201 56 D C 1.959 178.174 176.300 -0.141 0.000 0.980 56 D CA 1.209 55.110 54.000 -0.165 0.000 0.842 56 D CB -0.339 40.391 40.800 -0.117 0.000 0.948 56 D HN 0.458 nan 8.370 nan 0.000 0.472 57 A N 0.270 122.973 122.820 -0.195 0.000 1.897 57 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 57 A C 2.080 179.530 177.584 -0.223 0.000 1.181 57 A CA 1.235 53.125 52.037 -0.245 0.000 0.620 57 A CB -0.509 18.187 19.000 -0.508 0.000 0.821 57 A HN 0.235 nan 8.150 nan 0.000 0.443 58 E N 0.124 120.201 120.200 -0.206 0.000 2.038 58 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 58 E C 2.075 178.627 176.600 -0.079 0.000 1.000 58 E CA 1.582 57.918 56.400 -0.107 0.000 0.803 58 E CB -0.220 29.447 29.700 -0.054 0.000 0.750 58 E HN 0.563 nan 8.360 nan 0.000 0.448 59 K N 0.877 121.226 120.400 -0.084 0.000 2.063 59 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 59 K C 1.836 178.407 176.600 -0.047 0.000 1.048 59 K CA 1.129 57.382 56.287 -0.055 0.000 0.928 59 K CB -0.088 32.379 32.500 -0.055 0.000 0.713 59 K HN -0.016 nan 8.250 nan 0.000 0.442 60 K N -0.050 120.315 120.400 -0.058 0.000 2.551 60 K HA 0.002 4.322 4.320 -0.000 0.000 0.192 60 K C 0.841 177.417 176.600 -0.040 0.000 1.027 60 K CA 0.484 56.747 56.287 -0.040 0.000 1.059 60 K CB 0.181 32.663 32.500 -0.031 0.000 0.831 60 K HN 0.417 nan 8.250 nan 0.000 0.508 61 G N 1.466 110.236 108.800 -0.050 0.000 2.186 61 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.266 61 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.266 61 G C 0.735 175.602 174.900 -0.055 0.000 0.982 61 G CA 0.417 45.491 45.100 -0.043 0.000 0.670 61 G HN 0.326 nan 8.290 nan 0.000 0.533 62 L N -0.163 121.006 121.223 -0.090 0.000 2.291 62 L HA 0.291 4.631 4.340 -0.000 0.000 0.214 62 L C 1.619 178.371 176.870 -0.196 0.000 1.120 62 L CA 1.197 55.971 54.840 -0.112 0.000 0.799 62 L CB -0.278 41.716 42.059 -0.109 0.000 0.925 62 L HN 0.645 nan 8.230 nan 0.000 0.446 63 I N -4.118 116.325 120.570 -0.212 0.000 2.865 63 I HA 0.506 4.676 4.170 -0.000 0.000 0.302 63 I C -1.068 175.071 176.117 0.036 0.000 1.140 63 I CA -0.914 60.296 61.300 -0.150 0.000 1.021 63 I CB 2.296 40.077 38.000 -0.365 0.000 1.233 63 I HN -0.218 nan 8.210 nan 0.000 0.427 64 K N 4.053 124.530 120.400 0.129 0.000 2.507 64 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 64 K C -2.800 173.767 176.600 -0.056 0.000 0.943 64 K CA -1.713 54.608 56.287 0.057 0.000 0.794 64 K CB 2.543 35.038 32.500 -0.008 0.000 1.188 64 K HN 0.337 nan 8.250 nan 0.000 0.428 65 P HA -0.084 nan 4.420 nan 0.000 0.265 65 P C 0.652 177.717 177.300 -0.392 0.000 1.187 65 P CA 0.956 63.475 63.100 -0.968 0.000 0.766 65 P CB 0.481 31.708 31.700 -0.788 0.000 0.820 66 G N 1.522 110.141 108.800 -0.301 0.000 2.186 66 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.266 66 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.266 66 G C 0.784 175.648 174.900 -0.059 0.000 0.982 66 G CA 0.842 45.866 45.100 -0.127 0.000 0.670 66 G HN 0.625 nan 8.290 nan 0.000 0.533 67 E N -0.877 119.301 120.200 -0.036 0.000 2.520 67 E HA 0.246 4.596 4.350 -0.000 0.000 0.201 67 E C 1.001 177.632 176.600 0.051 0.000 0.894 67 E CA 0.442 56.845 56.400 0.005 0.000 1.161 67 E CB 0.279 29.978 29.700 -0.002 0.000 1.137 67 E HN 0.372 nan 8.360 nan 0.000 0.510 68 S N 0.730 116.492 115.700 0.102 0.000 2.592 68 S HA 0.311 4.781 4.470 -0.000 0.000 0.271 68 S C -0.323 174.374 174.600 0.161 0.000 1.326 68 S CA -0.520 57.759 58.200 0.133 0.000 1.024 68 S CB 1.911 65.193 63.200 0.138 0.000 0.921 68 S HN 0.147 nan 8.310 nan 0.000 0.527 69 V N 3.719 123.708 119.914 0.126 0.000 2.349 69 V HA 0.272 4.392 4.120 -0.000 0.000 0.284 69 V C -0.250 175.911 176.094 0.112 0.000 1.014 69 V CA -0.548 61.821 62.300 0.114 0.000 0.826 69 V CB 0.651 32.525 31.823 0.085 0.000 1.009 69 V HN 0.695 nan 8.190 nan 0.000 0.431 70 L N 6.236 127.515 121.223 0.093 0.000 2.410 70 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 70 L C -0.377 176.534 176.870 0.068 0.000 1.152 70 L CA 0.353 55.238 54.840 0.076 0.000 0.855 70 L CB 0.405 42.460 42.059 -0.007 0.000 1.129 70 L HN 0.473 nan 8.230 nan 0.000 0.463 71 I N 2.941 123.549 120.570 0.063 0.000 2.582 71 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 71 I C -0.707 175.426 176.117 0.027 0.000 1.066 71 I CA -0.516 60.808 61.300 0.040 0.000 1.053 71 I CB 2.310 40.327 38.000 0.029 0.000 1.241 71 I HN 0.505 nan 8.210 nan 0.000 0.421 72 E N 7.610 127.832 120.200 0.037 0.000 2.388 72 E HA 0.398 4.748 4.350 -0.000 0.000 0.289 72 E C -2.917 173.721 176.600 0.064 0.000 0.944 72 E CA -1.522 54.906 56.400 0.046 0.000 0.792 72 E CB 2.781 32.510 29.700 0.049 0.000 1.239 72 E HN 0.163 nan 8.360 nan 0.000 0.412 73 P HA 0.275 nan 4.420 nan 0.000 0.292 73 P C -0.981 176.393 177.300 0.123 0.000 1.326 73 P CA -0.309 62.843 63.100 0.086 0.000 0.787 73 P CB 1.140 32.884 31.700 0.072 0.000 0.903 74 T N 0.845 115.467 114.554 0.112 0.000 3.933 74 T HA 0.231 4.581 4.350 -0.000 0.000 0.379 74 T C 0.257 175.023 174.700 0.111 0.000 1.232 74 T CA -0.358 61.821 62.100 0.131 0.000 1.122 74 T CB 0.088 69.034 68.868 0.131 0.000 1.239 74 T HN 0.206 nan 8.240 nan 0.000 0.475 75 S N 2.435 118.203 115.700 0.114 0.000 2.583 75 S HA 0.543 5.013 4.470 -0.000 0.000 0.239 75 S C 0.964 175.631 174.600 0.112 0.000 0.966 75 S CA 0.017 58.276 58.200 0.100 0.000 0.973 75 S CB 0.377 63.629 63.200 0.087 0.000 0.794 75 S HN 0.982 nan 8.310 nan 0.000 0.463 76 G N 1.279 110.154 108.800 0.124 0.000 2.971 76 G HA2 0.364 4.324 3.960 -0.000 0.000 0.235 76 G HA3 0.364 4.324 3.960 -0.000 0.000 0.235 76 G C 0.359 175.337 174.900 0.129 0.000 1.351 76 G CA -0.764 44.417 45.100 0.135 0.000 1.039 76 G HN 0.189 nan 8.290 nan 0.000 0.563 77 N N -0.347 118.437 118.700 0.140 0.000 2.364 77 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 77 N C 2.193 177.780 175.510 0.129 0.000 1.022 77 N CA 1.194 54.327 53.050 0.137 0.000 0.883 77 N CB -0.148 38.432 38.487 0.155 0.000 0.965 77 N HN 0.382 nan 8.380 nan 0.000 0.438 78 T N -0.086 114.532 114.554 0.108 0.000 2.833 78 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 78 T C 1.873 176.631 174.700 0.097 0.000 1.054 78 T CA 1.295 63.449 62.100 0.090 0.000 1.135 78 T CB -0.459 68.442 68.868 0.056 0.000 0.869 78 T HN 0.382 nan 8.240 nan 0.000 0.466 79 G N 1.108 109.972 108.800 0.107 0.000 2.459 79 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 79 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 79 G C 1.683 176.663 174.900 0.133 0.000 1.183 79 G CA 1.032 46.197 45.100 0.110 0.000 0.776 79 G HN 0.440 nan 8.290 nan 0.000 0.552 80 V N 1.695 121.708 119.914 0.165 0.000 2.261 80 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 80 V C 3.192 179.437 176.094 0.252 0.000 1.047 80 V CA 2.037 64.472 62.300 0.225 0.000 1.015 80 V CB -1.298 30.657 31.823 0.220 0.000 0.642 80 V HN 0.448 nan 8.190 nan 0.000 0.446 81 G N 0.071 109.019 108.800 0.247 0.000 2.553 81 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 81 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 81 G C 1.610 176.560 174.900 0.084 0.000 1.195 81 G CA 1.459 46.750 45.100 0.319 0.000 0.779 81 G HN 0.452 nan 8.290 nan 0.000 0.577 82 L N 0.717 121.950 121.223 0.016 0.000 2.012 82 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 82 L C 3.475 180.259 176.870 -0.145 0.000 1.073 82 L CA 1.122 55.913 54.840 -0.082 0.000 0.748 82 L CB -0.574 41.470 42.059 -0.025 0.000 0.891 82 L HN 0.340 nan 8.230 nan 0.000 0.431 83 A N 1.104 123.887 122.820 -0.061 0.000 1.842 83 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 83 A C 2.155 179.516 177.584 -0.371 0.000 1.206 83 A CA 2.310 54.292 52.037 -0.090 0.000 0.630 83 A CB -1.281 17.774 19.000 0.091 0.000 0.839 83 A HN 0.532 nan 8.150 nan 0.000 0.447 84 F N 0.586 120.054 119.950 -0.804 0.000 2.161 84 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 84 F C 2.015 177.587 175.800 -0.380 0.000 1.089 84 F CA 2.097 59.468 58.000 -1.049 0.000 1.282 84 F CB -1.305 37.097 39.000 -0.996 0.000 1.010 84 F HN 0.125 nan 8.300 nan 0.000 0.485 85 T N 0.694 114.529 114.554 -1.199 0.000 2.857 85 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 85 T C 2.279 176.805 174.700 -0.289 0.000 1.048 85 T CA 1.244 62.859 62.100 -0.808 0.000 1.139 85 T CB -0.590 67.873 68.868 -0.674 0.000 0.874 85 T HN 0.455 nan 8.240 nan 0.000 0.455 86 A N 1.407 124.104 122.820 -0.205 0.000 1.930 86 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 86 A C 2.608 180.207 177.584 0.026 0.000 1.175 86 A CA 1.680 53.717 52.037 0.001 0.000 0.627 86 A CB -1.022 17.986 19.000 0.014 0.000 0.815 86 A HN 0.482 nan 8.150 nan 0.000 0.443 87 A N 0.119 122.913 122.820 -0.043 0.000 1.865 87 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 87 A C 2.544 180.141 177.584 0.022 0.000 1.191 87 A CA 2.357 54.407 52.037 0.023 0.000 0.623 87 A CB -1.179 17.856 19.000 0.059 0.000 0.826 87 A HN 1.095 nan 8.150 nan 0.000 0.444 88 A N -0.582 122.231 122.820 -0.012 0.000 1.902 88 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 88 A C 2.097 179.688 177.584 0.011 0.000 1.181 88 A CA 1.854 53.898 52.037 0.012 0.000 0.623 88 A CB -0.384 18.619 19.000 0.005 0.000 0.818 88 A HN 0.539 nan 8.150 nan 0.000 0.443 89 K N -1.718 118.696 120.400 0.023 0.000 2.418 89 K HA 0.205 4.525 4.320 -0.000 0.000 0.195 89 K C 0.732 177.276 176.600 -0.094 0.000 1.035 89 K CA 0.474 56.779 56.287 0.030 0.000 1.003 89 K CB -0.003 32.605 32.500 0.181 0.000 0.793 89 K HN 0.697 nan 8.250 nan 0.000 0.494 90 G N 1.452 110.216 108.800 -0.061 0.000 2.370 90 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.268 90 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.268 90 G C -0.913 173.843 174.900 -0.240 0.000 1.122 90 G CA -0.366 44.655 45.100 -0.132 0.000 0.963 90 G HN 0.178 nan 8.290 nan 0.000 0.500 91 Y N -0.655 119.628 120.300 -0.028 0.000 2.409 91 Y HA 0.564 5.114 4.550 0.000 0.000 0.343 91 Y C 0.563 176.457 175.900 -0.009 0.000 0.973 91 Y CA -1.082 57.001 58.100 -0.028 0.000 1.064 91 Y CB 1.705 40.136 38.460 -0.049 0.000 1.207 91 Y HN 0.208 nan 8.280 nan 0.000 0.452 92 K N 3.434 123.940 120.400 0.176 0.000 2.339 92 K HA 0.431 4.751 4.320 -0.000 0.000 0.286 92 K C -1.568 175.100 176.600 0.114 0.000 1.050 92 K CA -0.418 55.938 56.287 0.114 0.000 0.956 92 K CB 0.446 32.997 32.500 0.086 0.000 0.990 92 K HN 0.620 nan 8.250 nan 0.000 0.475 93 L N 6.303 127.581 121.223 0.092 0.000 2.341 93 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 93 L C -1.243 175.668 176.870 0.070 0.000 1.005 93 L CA -0.450 54.435 54.840 0.074 0.000 0.818 93 L CB 1.490 43.586 42.059 0.062 0.000 1.259 93 L HN 0.625 nan 8.230 nan 0.000 0.418 94 I N 5.794 126.401 120.570 0.062 0.000 2.406 94 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 94 I C -0.822 175.329 176.117 0.056 0.000 0.999 94 I CA -0.573 60.761 61.300 0.057 0.000 1.124 94 I CB 1.725 39.755 38.000 0.050 0.000 1.289 94 I HN 0.377 nan 8.210 nan 0.000 0.441 95 I N 4.919 125.525 120.570 0.060 0.000 2.509 95 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 95 I C 0.144 176.295 176.117 0.057 0.000 1.020 95 I CA -0.404 60.934 61.300 0.063 0.000 1.088 95 I CB 2.147 40.191 38.000 0.075 0.000 1.267 95 I HN 0.547 nan 8.210 nan 0.000 0.430 96 T N 4.900 119.487 114.554 0.056 0.000 2.856 96 T HA 0.911 5.261 4.350 -0.000 0.000 0.283 96 T C -0.469 174.265 174.700 0.056 0.000 1.008 96 T CA -0.747 61.382 62.100 0.049 0.000 0.997 96 T CB 2.102 70.994 68.868 0.040 0.000 0.992 96 T HN 0.627 nan 8.240 nan 0.000 0.454 97 M N 0.008 119.638 119.600 0.050 0.000 2.523 97 M HA 0.529 5.009 4.480 -0.000 0.000 0.287 97 M C -3.405 172.921 176.300 0.043 0.000 1.160 97 M CA -2.091 53.241 55.300 0.054 0.000 0.902 97 M CB 1.398 34.035 32.600 0.062 0.000 1.752 97 M HN 0.206 nan 8.290 nan 0.000 0.504 98 P HA 0.083 nan 4.420 nan 0.000 0.264 98 P C 0.420 177.738 177.300 0.031 0.000 1.183 98 P CA 0.472 63.591 63.100 0.032 0.000 0.763 98 P CB 0.720 32.439 31.700 0.032 0.000 0.807 99 A N 3.429 126.264 122.820 0.025 0.000 2.076 99 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 99 A C 2.170 179.768 177.584 0.023 0.000 1.160 99 A CA 2.156 54.206 52.037 0.023 0.000 0.653 99 A CB -1.592 17.419 19.000 0.019 0.000 0.801 99 A HN 0.624 nan 8.150 nan 0.000 0.455 100 S N -0.597 115.116 115.700 0.023 0.000 2.368 100 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 100 S C 1.058 175.674 174.600 0.026 0.000 1.044 100 S CA 1.248 59.461 58.200 0.022 0.000 1.062 100 S CB -0.747 62.466 63.200 0.021 0.000 0.931 100 S HN 0.499 nan 8.310 nan 0.000 0.440 101 M N 4.125 123.744 119.600 0.032 0.000 2.330 101 M HA 0.048 4.528 4.480 -0.000 0.000 0.436 101 M C 0.553 176.872 176.300 0.032 0.000 1.536 101 M CA -0.486 54.837 55.300 0.038 0.000 0.842 101 M CB -0.866 31.761 32.600 0.046 0.000 2.060 101 M HN 0.591 nan 8.290 nan 0.000 0.511 102 S N 3.164 118.883 115.700 0.031 0.000 2.542 102 S HA -0.073 4.397 4.470 -0.000 0.000 0.287 102 S C 1.211 175.821 174.600 0.016 0.000 1.315 102 S CA 0.212 58.426 58.200 0.023 0.000 1.037 102 S CB -0.017 63.197 63.200 0.024 0.000 0.822 102 S HN 0.796 nan 8.310 nan 0.000 0.513 103 T N 2.368 116.928 114.554 0.009 0.000 2.607 103 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 103 T C 1.612 176.311 174.700 -0.002 0.000 1.049 103 T CA 2.078 64.181 62.100 0.004 0.000 1.162 103 T CB -0.807 68.061 68.868 -0.001 0.000 0.863 103 T HN 0.802 nan 8.240 nan 0.000 0.424 104 E N 0.867 121.061 120.200 -0.011 0.000 2.169 104 E HA -0.157 4.193 4.350 -0.000 0.000 0.202 104 E C 2.222 178.811 176.600 -0.019 0.000 1.016 104 E CA 1.109 57.495 56.400 -0.024 0.000 0.817 104 E CB -0.257 29.421 29.700 -0.038 0.000 0.736 104 E HN 0.390 nan 8.360 nan 0.000 0.462 105 R N 0.051 120.548 120.500 -0.005 0.000 2.280 105 R HA 0.047 4.387 4.340 -0.000 0.000 0.207 105 R C 1.886 178.202 176.300 0.026 0.000 1.043 105 R CA 0.642 56.748 56.100 0.009 0.000 1.006 105 R CB 0.057 30.372 30.300 0.025 0.000 0.885 105 R HN 0.204 nan 8.270 nan 0.000 0.467 106 R N -0.092 120.420 120.500 0.019 0.000 2.123 106 R HA 0.134 4.474 4.340 -0.000 0.000 0.209 106 R C 2.096 178.403 176.300 0.013 0.000 1.078 106 R CA 0.204 56.319 56.100 0.026 0.000 1.028 106 R CB -0.094 30.219 30.300 0.023 0.000 0.939 106 R HN 0.033 nan 8.270 nan 0.000 0.463 107 I N 1.822 122.388 120.570 -0.007 0.000 2.236 107 I HA -0.309 3.861 4.170 -0.000 0.000 0.249 107 I C 2.432 178.518 176.117 -0.052 0.000 1.102 107 I CA 1.510 62.793 61.300 -0.028 0.000 1.365 107 I CB -0.826 37.151 38.000 -0.039 0.000 1.051 107 I HN 0.183 nan 8.210 nan 0.000 0.420 108 I N 0.217 120.762 120.570 -0.041 0.000 2.286 108 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 108 I C 2.494 178.604 176.117 -0.012 0.000 1.104 108 I CA 1.030 62.288 61.300 -0.070 0.000 1.397 108 I CB 0.138 38.130 38.000 -0.012 0.000 1.072 108 I HN 0.087 nan 8.210 nan 0.000 0.417 109 L N 0.075 121.353 121.223 0.092 0.000 2.056 109 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 109 L C 2.467 179.420 176.870 0.138 0.000 1.078 109 L CA 1.134 56.084 54.840 0.185 0.000 0.749 109 L CB -0.591 41.553 42.059 0.142 0.000 0.901 109 L HN 0.284 nan 8.230 nan 0.000 0.433 110 L N -0.132 121.125 121.223 0.058 0.000 2.046 110 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 110 L C 2.905 179.780 176.870 0.008 0.000 1.077 110 L CA 1.131 55.993 54.840 0.038 0.000 0.747 110 L CB -0.788 41.279 42.059 0.014 0.000 0.896 110 L HN 0.246 nan 8.230 nan 0.000 0.432 111 A N -0.331 122.440 122.820 -0.082 0.000 2.032 111 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 111 A C 1.931 179.411 177.584 -0.173 0.000 1.165 111 A CA 1.530 53.456 52.037 -0.186 0.000 0.645 111 A CB -0.781 18.010 19.000 -0.347 0.000 0.807 111 A HN 0.441 nan 8.150 nan 0.000 0.453 112 F N -1.056 118.927 119.950 0.054 0.000 2.765 112 F HA 0.323 4.850 4.527 -0.000 0.000 0.302 112 F C 1.746 177.582 175.800 0.059 0.000 1.111 112 F CA 0.457 58.498 58.000 0.069 0.000 1.359 112 F CB 0.359 39.417 39.000 0.097 0.000 1.097 112 F HN 0.387 nan 8.300 nan 0.000 0.577 113 G N 0.901 109.816 108.800 0.190 0.000 2.136 113 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 113 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 113 G C 0.050 175.025 174.900 0.126 0.000 0.989 113 G CA -0.064 45.115 45.100 0.132 0.000 0.682 113 G HN 0.101 nan 8.290 nan 0.000 0.522 114 V N 0.485 120.487 119.914 0.146 0.000 2.715 114 V HA 0.333 4.453 4.120 -0.000 0.000 0.299 114 V C 0.934 177.080 176.094 0.087 0.000 1.054 114 V CA 0.421 62.794 62.300 0.121 0.000 1.077 114 V CB 1.730 33.636 31.823 0.139 0.000 0.972 114 V HN 0.471 nan 8.190 nan 0.000 0.484 115 E N 4.793 125.037 120.200 0.074 0.000 2.001 115 E HA 0.313 4.663 4.350 -0.000 0.000 0.279 115 E C -0.707 175.927 176.600 0.056 0.000 1.045 115 E CA -0.397 56.038 56.400 0.059 0.000 0.833 115 E CB 0.618 30.350 29.700 0.053 0.000 1.077 115 E HN 0.613 nan 8.360 nan 0.000 0.397 116 L N 4.899 126.154 121.223 0.053 0.000 2.349 116 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 116 L C -0.905 175.989 176.870 0.040 0.000 1.115 116 L CA -0.604 54.265 54.840 0.049 0.000 0.820 116 L CB 1.227 43.315 42.059 0.048 0.000 1.135 116 L HN 0.424 nan 8.230 nan 0.000 0.445 117 V N 6.002 125.940 119.914 0.040 0.000 2.447 117 V HA 0.335 4.455 4.120 -0.000 0.000 0.292 117 V C 0.020 176.134 176.094 0.033 0.000 1.021 117 V CA -0.551 61.769 62.300 0.033 0.000 0.850 117 V CB 1.618 33.459 31.823 0.031 0.000 1.005 117 V HN 0.555 nan 8.190 nan 0.000 0.426 118 L N 4.594 125.834 121.223 0.029 0.000 2.375 118 L HA 0.704 5.044 4.340 -0.000 0.000 0.271 118 L C 0.786 177.670 176.870 0.023 0.000 1.107 118 L CA -0.064 54.793 54.840 0.028 0.000 0.806 118 L CB 1.665 43.739 42.059 0.025 0.000 1.146 118 L HN 0.789 nan 8.230 nan 0.000 0.447 119 T N -3.019 111.549 114.554 0.023 0.000 2.910 119 T HA 0.232 4.582 4.350 -0.000 0.000 0.287 119 T C -0.374 174.335 174.700 0.017 0.000 1.050 119 T CA -0.943 61.169 62.100 0.019 0.000 1.011 119 T CB 1.628 70.507 68.868 0.019 0.000 1.195 119 T HN 0.443 nan 8.240 nan 0.000 0.540 120 D N 2.691 123.099 120.400 0.013 0.000 2.479 120 D HA 0.037 4.677 4.640 -0.000 0.000 0.257 120 D C -0.884 175.424 176.300 0.013 0.000 1.230 120 D CA -1.400 52.606 54.000 0.011 0.000 0.912 120 D CB 1.064 41.869 40.800 0.007 0.000 1.130 120 D HN 0.278 nan 8.370 nan 0.000 0.515 121 P HA -0.147 nan 4.420 nan 0.000 0.221 121 P C 0.788 178.096 177.300 0.013 0.000 1.145 121 P CA 0.764 63.873 63.100 0.015 0.000 0.795 121 P CB 0.245 31.954 31.700 0.014 0.000 0.775 122 A N 0.048 122.874 122.820 0.010 0.000 2.123 122 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 122 A C 1.994 179.582 177.584 0.007 0.000 1.152 122 A CA 0.776 52.818 52.037 0.008 0.000 0.728 122 A CB -0.577 18.427 19.000 0.006 0.000 0.814 122 A HN 0.162 nan 8.150 nan 0.000 0.464 123 K N -0.455 119.949 120.400 0.007 0.000 2.374 123 K HA 0.305 4.625 4.320 -0.000 0.000 0.196 123 K C 1.270 177.875 176.600 0.007 0.000 1.023 123 K CA 0.279 56.568 56.287 0.004 0.000 1.103 123 K CB 0.099 32.600 32.500 0.002 0.000 0.848 123 K HN 0.490 nan 8.250 nan 0.000 0.528 124 G N 2.220 111.029 108.800 0.014 0.000 2.602 124 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.306 124 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.306 124 G C 0.743 175.659 174.900 0.025 0.000 1.301 124 G CA 0.340 45.453 45.100 0.021 0.000 0.974 124 G HN 0.077 nan 8.290 nan 0.000 0.547 125 M N 0.664 120.285 119.600 0.034 0.000 2.394 125 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 125 M C 2.368 178.674 176.300 0.010 0.000 1.073 125 M CA 1.750 57.073 55.300 0.039 0.000 1.111 125 M CB -0.955 31.685 32.600 0.068 0.000 1.401 125 M HN 0.685 nan 8.290 nan 0.000 0.448 126 K N 0.162 120.558 120.400 -0.007 0.000 2.057 126 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 126 K C 1.886 178.474 176.600 -0.020 0.000 1.049 126 K CA 1.638 57.906 56.287 -0.032 0.000 0.931 126 K CB -0.221 32.258 32.500 -0.035 0.000 0.714 126 K HN 0.357 nan 8.250 nan 0.000 0.440 127 G N 0.201 108.998 108.800 -0.006 0.000 2.421 127 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 127 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 127 G C 1.538 176.441 174.900 0.005 0.000 1.143 127 G CA 0.729 45.828 45.100 -0.002 0.000 0.784 127 G HN 0.421 nan 8.290 nan 0.000 0.541 128 A N 0.905 123.733 122.820 0.013 0.000 1.898 128 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 128 A C 2.354 179.949 177.584 0.018 0.000 1.181 128 A CA 1.112 53.163 52.037 0.023 0.000 0.620 128 A CB -0.319 18.705 19.000 0.040 0.000 0.819 128 A HN 0.363 nan 8.150 nan 0.000 0.442 129 I N -0.259 120.315 120.570 0.007 0.000 2.286 129 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 129 I C 2.941 179.050 176.117 -0.014 0.000 1.115 129 I CA 0.907 62.204 61.300 -0.006 0.000 1.392 129 I CB -0.400 37.578 38.000 -0.036 0.000 1.065 129 I HN 0.366 nan 8.210 nan 0.000 0.418 130 A N 1.146 123.956 122.820 -0.016 0.000 1.835 130 A HA -0.277 4.043 4.320 -0.000 0.000 0.215 130 A C 2.291 179.870 177.584 -0.007 0.000 1.199 130 A CA 2.123 54.151 52.037 -0.016 0.000 0.615 130 A CB -0.622 18.369 19.000 -0.016 0.000 0.838 130 A HN 0.238 nan 8.150 nan 0.000 0.444 131 K N 0.257 120.657 120.400 -0.000 0.000 2.127 131 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 131 K C 1.903 178.508 176.600 0.007 0.000 1.047 131 K CA 1.981 58.272 56.287 0.006 0.000 0.927 131 K CB -0.662 31.845 32.500 0.012 0.000 0.716 131 K HN 0.394 nan 8.250 nan 0.000 0.450 132 A N 0.590 123.415 122.820 0.008 0.000 1.877 132 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 132 A C 2.001 179.585 177.584 -0.001 0.000 1.186 132 A CA 1.900 53.943 52.037 0.009 0.000 0.620 132 A CB -0.564 18.444 19.000 0.014 0.000 0.822 132 A HN 0.533 nan 8.150 nan 0.000 0.443 133 E N -0.679 119.515 120.200 -0.009 0.000 2.150 133 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 133 E C 2.037 178.631 176.600 -0.010 0.000 0.985 133 E CA 0.945 57.335 56.400 -0.016 0.000 0.814 133 E CB -0.120 29.566 29.700 -0.024 0.000 0.752 133 E HN 0.810 nan 8.360 nan 0.000 0.466 134 E N 1.135 121.331 120.200 -0.006 0.000 2.077 134 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 134 E C 2.041 178.642 176.600 0.003 0.000 0.989 134 E CA 0.959 57.358 56.400 -0.002 0.000 0.800 134 E CB -0.021 29.679 29.700 -0.000 0.000 0.746 134 E HN 0.260 nan 8.360 nan 0.000 0.452 135 I N 1.199 121.773 120.570 0.006 0.000 2.315 135 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 135 I C 2.620 178.744 176.117 0.012 0.000 1.117 135 I CA 0.515 61.822 61.300 0.012 0.000 1.404 135 I CB -0.186 37.825 38.000 0.017 0.000 1.071 135 I HN 0.273 nan 8.210 nan 0.000 0.419 136 L N 0.769 121.995 121.223 0.005 0.000 2.046 136 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 136 L C 2.798 179.671 176.870 0.005 0.000 1.077 136 L CA 1.748 56.589 54.840 0.003 0.000 0.747 136 L CB -0.354 41.696 42.059 -0.016 0.000 0.896 136 L HN 0.255 nan 8.230 nan 0.000 0.432 137 A N 0.194 123.014 122.820 0.000 0.000 1.883 137 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 137 A C 2.215 179.803 177.584 0.007 0.000 1.186 137 A CA 2.072 54.110 52.037 0.001 0.000 0.624 137 A CB -0.413 18.586 19.000 -0.002 0.000 0.822 137 A HN 0.446 nan 8.150 nan 0.000 0.444 138 K N -0.620 119.785 120.400 0.009 0.000 2.097 138 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 138 K C 0.108 176.718 176.600 0.017 0.000 1.050 138 K CA 1.064 57.358 56.287 0.012 0.000 0.938 138 K CB -0.260 32.248 32.500 0.012 0.000 0.718 138 K HN 0.361 nan 8.250 nan 0.000 0.442 139 T N 2.807 117.374 114.554 0.021 0.000 2.779 139 T HA 0.078 4.428 4.350 -0.000 0.000 0.296 139 T C -1.938 172.780 174.700 0.031 0.000 0.938 139 T CA -1.309 60.808 62.100 0.028 0.000 1.119 139 T CB 1.365 70.254 68.868 0.036 0.000 0.891 139 T HN -0.043 nan 8.240 nan 0.000 0.526 140 P HA -0.066 nan 4.420 nan 0.000 0.213 140 P C 0.998 178.322 177.300 0.040 0.000 1.170 140 P CA 0.946 64.064 63.100 0.030 0.000 0.898 140 P CB 0.220 31.935 31.700 0.026 0.000 0.787 141 N N -0.627 118.102 118.700 0.048 0.000 2.320 141 N HA 0.118 4.858 4.740 -0.000 0.000 0.237 141 N C 0.650 176.214 175.510 0.090 0.000 1.129 141 N CA 0.107 53.196 53.050 0.064 0.000 0.854 141 N CB 0.046 38.568 38.487 0.057 0.000 1.083 141 N HN 0.063 nan 8.380 nan 0.000 0.504 142 G N 0.317 109.167 108.800 0.082 0.000 2.491 142 G HA2 0.104 4.064 3.960 -0.000 0.000 0.238 142 G HA3 0.104 4.064 3.960 -0.000 0.000 0.238 142 G C -1.089 173.903 174.900 0.153 0.000 1.277 142 G CA 0.198 45.354 45.100 0.094 0.000 0.851 142 G HN 0.311 nan 8.290 nan 0.000 0.573 143 Y N 2.030 122.326 120.300 -0.007 0.000 2.301 143 Y HA 0.469 5.019 4.550 -0.000 0.000 0.325 143 Y C -0.343 175.540 175.900 -0.029 0.000 1.103 143 Y CA -1.007 57.079 58.100 -0.023 0.000 1.182 143 Y CB 1.559 39.994 38.460 -0.042 0.000 1.139 143 Y HN 0.597 nan 8.280 nan 0.000 0.443 144 M N 6.675 126.046 119.600 -0.383 0.000 2.188 144 M HA 0.317 4.797 4.480 -0.000 0.000 0.357 144 M C -0.400 175.649 176.300 -0.418 0.000 1.204 144 M CA 0.003 55.144 55.300 -0.266 0.000 1.095 144 M CB 0.914 33.413 32.600 -0.169 0.000 1.604 144 M HN 0.949 nan 8.290 nan 0.000 0.464 145 L N 2.405 123.533 121.223 -0.159 0.000 2.068 145 L HA 0.013 4.353 4.340 -0.000 0.000 0.204 145 L C 0.412 177.248 176.870 -0.057 0.000 1.076 145 L CA 0.640 55.432 54.840 -0.079 0.000 0.753 145 L CB -0.470 41.602 42.059 0.021 0.000 0.910 145 L HN 0.734 nan 8.230 nan 0.000 0.439 146 Q N 0.432 120.230 119.800 -0.003 0.000 2.444 146 Q HA -0.259 4.080 4.340 -0.000 0.000 0.343 146 Q C 0.913 176.972 176.000 0.099 0.000 1.458 146 Q CA 0.580 56.427 55.803 0.073 0.000 0.903 146 Q CB -1.222 27.532 28.738 0.026 0.000 1.127 146 Q HN 0.655 nan 8.270 nan 0.000 0.344 147 Q N -0.690 119.156 119.800 0.077 0.000 2.234 147 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 147 Q C 0.838 176.783 176.000 -0.092 0.000 0.980 147 Q CA 1.864 57.632 55.803 -0.058 0.000 0.869 147 Q CB -0.187 28.433 28.738 -0.197 0.000 0.912 147 Q HN 0.655 nan 8.270 nan 0.000 0.436 148 F N 1.154 121.160 119.950 0.093 0.000 2.615 148 F HA 0.066 4.593 4.527 -0.000 0.000 0.297 148 F C 1.960 177.817 175.800 0.094 0.000 1.124 148 F CA 0.575 58.648 58.000 0.121 0.000 1.451 148 F CB 0.287 39.417 39.000 0.217 0.000 1.103 148 F HN 0.051 nan 8.300 nan 0.000 0.569 149 E N -0.916 119.425 120.200 0.235 0.000 2.290 149 E HA 0.015 4.365 4.350 -0.000 0.000 0.199 149 E C 0.354 177.000 176.600 0.078 0.000 0.912 149 E CA 0.033 56.514 56.400 0.135 0.000 0.924 149 E CB -0.610 29.146 29.700 0.093 0.000 0.901 149 E HN 0.108 nan 8.360 nan 0.000 0.487 150 N N 3.053 121.788 118.700 0.060 0.000 2.411 150 N HA -0.018 4.722 4.740 -0.000 0.000 0.265 150 N C -1.890 173.640 175.510 0.033 0.000 1.266 150 N CA -0.913 52.157 53.050 0.033 0.000 0.889 150 N CB 1.335 39.834 38.487 0.021 0.000 1.069 150 N HN -0.185 nan 8.380 nan 0.000 0.476 151 P HA 0.020 nan 4.420 nan 0.000 0.225 151 P C 0.606 177.916 177.300 0.016 0.000 1.156 151 P CA 0.645 63.758 63.100 0.022 0.000 0.787 151 P CB 0.227 31.933 31.700 0.011 0.000 0.802 152 A N -0.146 122.676 122.820 0.004 0.000 2.121 152 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 152 A C 2.214 179.790 177.584 -0.013 0.000 1.154 152 A CA 1.402 53.430 52.037 -0.014 0.000 0.679 152 A CB -1.308 17.668 19.000 -0.040 0.000 0.795 152 A HN 0.152 nan 8.150 nan 0.000 0.458 153 N N 0.871 119.578 118.700 0.011 0.000 2.047 153 N HA -0.086 4.654 4.740 -0.000 0.000 0.193 153 N C -0.626 174.944 175.510 0.100 0.000 1.055 153 N CA 1.892 54.962 53.050 0.034 0.000 0.847 153 N CB -0.903 37.610 38.487 0.043 0.000 1.038 153 N HN 0.288 nan 8.380 nan 0.000 0.427 154 P HA -0.119 nan 4.420 nan 0.000 0.219 154 P C 1.256 178.668 177.300 0.186 0.000 1.150 154 P CA 1.350 64.587 63.100 0.228 0.000 0.814 154 P CB -0.022 31.771 31.700 0.155 0.000 0.787 155 K N -0.205 120.252 120.400 0.096 0.000 2.103 155 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 155 K C 2.064 178.728 176.600 0.107 0.000 1.048 155 K CA 1.063 57.403 56.287 0.089 0.000 0.930 155 K CB -0.563 31.954 32.500 0.028 0.000 0.716 155 K HN -0.034 nan 8.250 nan 0.000 0.444 156 I N 1.175 121.749 120.570 0.006 0.000 2.315 156 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 156 I C 1.759 177.831 176.117 -0.075 0.000 1.117 156 I CA 1.579 62.843 61.300 -0.061 0.000 1.404 156 I CB -0.277 37.630 38.000 -0.154 0.000 1.071 156 I HN 0.270 nan 8.210 nan 0.000 0.419 157 H N -1.466 117.665 119.070 0.103 0.000 2.462 157 H HA -0.149 4.407 4.556 -0.000 0.000 0.292 157 H C 1.759 177.123 175.328 0.060 0.000 1.049 157 H CA 1.679 57.778 56.048 0.085 0.000 1.334 157 H CB -0.449 29.387 29.762 0.123 0.000 1.404 157 H HN 0.497 nan 8.280 nan 0.000 0.544 158 Y N 1.823 122.180 120.300 0.095 0.000 2.395 158 Y HA -0.066 4.484 4.550 -0.000 0.000 0.293 158 Y C 1.841 177.688 175.900 -0.089 0.000 1.123 158 Y CA 0.981 59.106 58.100 0.042 0.000 1.227 158 Y CB 0.371 38.879 38.460 0.079 0.000 1.012 158 Y HN 0.118 nan 8.280 nan 0.000 0.552 159 E N -1.161 119.043 120.200 0.007 0.000 2.216 159 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 159 E C 1.683 178.172 176.600 -0.185 0.000 0.973 159 E CA 1.345 57.691 56.400 -0.090 0.000 0.851 159 E CB 0.199 29.926 29.700 0.045 0.000 0.804 159 E HN 0.569 nan 8.360 nan 0.000 0.477 160 T N -2.489 111.985 114.554 -0.133 0.000 3.311 160 T HA 0.025 4.375 4.350 -0.000 0.000 0.239 160 T C 2.136 176.768 174.700 -0.115 0.000 0.976 160 T CA 0.651 62.681 62.100 -0.117 0.000 1.283 160 T CB -0.582 68.256 68.868 -0.050 0.000 1.113 160 T HN -0.157 nan 8.240 nan 0.000 0.392 161 T N 2.049 116.597 114.554 -0.009 0.000 2.620 161 T HA -0.069 4.280 4.350 -0.000 0.000 0.267 161 T C 2.150 176.803 174.700 -0.079 0.000 1.044 161 T CA 2.048 64.175 62.100 0.045 0.000 1.161 161 T CB -1.343 67.679 68.868 0.258 0.000 0.862 161 T HN 0.625 nan 8.240 nan 0.000 0.438 162 G N 2.463 111.170 108.800 -0.155 0.000 2.511 162 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 162 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 162 G C -0.647 174.066 174.900 -0.313 0.000 1.218 162 G CA 0.914 45.871 45.100 -0.239 0.000 0.788 162 G HN 0.402 nan 8.290 nan 0.000 0.560 163 P HA -0.097 nan 4.420 nan 0.000 0.216 163 P C 1.661 178.911 177.300 -0.084 0.000 1.157 163 P CA 1.642 64.434 63.100 -0.514 0.000 0.880 163 P CB -0.083 31.270 31.700 -0.577 0.000 0.791 164 E N -0.796 119.336 120.200 -0.113 0.000 2.097 164 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 164 E C 2.013 178.597 176.600 -0.027 0.000 1.000 164 E CA 1.123 57.491 56.400 -0.053 0.000 0.804 164 E CB -0.610 29.060 29.700 -0.050 0.000 0.740 164 E HN 0.273 nan 8.360 nan 0.000 0.454 165 I N 0.253 120.807 120.570 -0.026 0.000 2.202 165 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 165 I C 2.432 178.575 176.117 0.044 0.000 1.091 165 I CA 0.891 62.176 61.300 -0.025 0.000 1.368 165 I CB -0.430 37.504 38.000 -0.111 0.000 1.058 165 I HN 0.381 nan 8.210 nan 0.000 0.410 166 W N 2.870 124.142 121.300 -0.047 0.000 2.315 166 W HA -0.316 4.344 4.660 -0.000 0.000 0.323 166 W C 2.527 179.041 176.519 -0.008 0.000 1.233 166 W CA 1.910 59.263 57.345 0.012 0.000 1.267 166 W CB -0.164 29.402 29.460 0.175 0.000 1.160 166 W HN 0.079 nan 8.180 nan 0.000 0.474 167 K N 0.120 120.523 120.400 0.005 0.000 2.283 167 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 167 K C 2.089 178.603 176.600 -0.144 0.000 1.048 167 K CA 1.504 57.723 56.287 -0.112 0.000 0.948 167 K CB -0.601 31.898 32.500 -0.001 0.000 0.742 167 K HN 0.177 nan 8.250 nan 0.000 0.458 168 G N -0.100 108.631 108.800 -0.115 0.000 2.494 168 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 168 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 168 G C 1.335 176.142 174.900 -0.156 0.000 1.140 168 G CA 1.042 46.070 45.100 -0.120 0.000 0.801 168 G HN 0.485 nan 8.290 nan 0.000 0.536 169 T N -2.951 111.489 114.554 -0.190 0.000 3.107 169 T HA 0.385 4.735 4.350 -0.000 0.000 0.249 169 T C 1.820 176.365 174.700 -0.258 0.000 1.096 169 T CA 0.918 62.900 62.100 -0.198 0.000 1.012 169 T CB 0.192 68.957 68.868 -0.170 0.000 0.977 169 T HN 1.185 nan 8.240 nan 0.000 0.527 170 G N 0.891 109.500 108.800 -0.318 0.000 2.155 170 G HA2 0.047 4.007 3.960 -0.000 0.000 0.257 170 G HA3 0.047 4.007 3.960 -0.000 0.000 0.257 170 G C 1.117 175.682 174.900 -0.559 0.000 0.983 170 G CA 0.374 45.268 45.100 -0.342 0.000 0.676 170 G HN 1.793 nan 8.290 nan 0.000 0.528 171 G N -1.057 107.166 108.800 -0.961 0.000 2.162 171 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 171 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 171 G C 1.005 175.434 174.900 -0.785 0.000 0.976 171 G CA 1.268 45.344 45.100 -1.707 0.000 0.655 171 G HN 0.876 nan 8.290 nan 0.000 0.533 172 K N -0.070 120.076 120.400 -0.424 0.000 2.444 172 K HA 0.282 4.602 4.320 -0.000 0.000 0.193 172 K C 1.366 177.899 176.600 -0.112 0.000 1.024 172 K CA -0.322 55.850 56.287 -0.193 0.000 1.077 172 K CB 0.247 32.667 32.500 -0.134 0.000 0.833 172 K HN 0.702 nan 8.250 nan 0.000 0.517 173 I N 2.123 122.631 120.570 -0.102 0.000 2.752 173 I HA -0.138 4.032 4.170 -0.000 0.000 0.289 173 I C 0.293 176.411 176.117 0.002 0.000 1.197 173 I CA 0.629 61.918 61.300 -0.019 0.000 1.432 173 I CB 0.586 38.623 38.000 0.062 0.000 1.359 173 I HN 0.083 nan 8.210 nan 0.000 0.571 174 D N 5.565 125.900 120.400 -0.108 0.000 2.431 174 D HA 0.209 4.849 4.640 -0.000 0.000 0.227 174 D C 0.484 176.735 176.300 -0.081 0.000 1.030 174 D CA 0.394 54.312 54.000 -0.137 0.000 0.897 174 D CB 0.768 41.395 40.800 -0.289 0.000 1.058 174 D HN 0.649 nan 8.370 nan 0.000 0.500 175 G N 0.187 108.911 108.800 -0.126 0.000 2.620 175 G HA2 0.453 4.413 3.960 -0.000 0.000 0.301 175 G HA3 0.453 4.413 3.960 -0.000 0.000 0.301 175 G C -1.960 173.244 174.900 0.506 0.000 1.347 175 G CA -0.485 44.818 45.100 0.339 0.000 0.971 175 G HN -0.053 nan 8.290 nan 0.000 0.488 176 F N 2.885 123.084 119.950 0.415 0.000 2.500 176 F HA 0.568 5.095 4.527 -0.000 0.000 0.349 176 F C -0.638 175.383 175.800 0.367 0.000 1.127 176 F CA -1.474 56.705 58.000 0.300 0.000 0.998 176 F CB 1.798 40.911 39.000 0.189 0.000 1.237 176 F HN 0.285 nan 8.300 nan 0.000 0.439 177 V N 5.064 125.013 119.914 0.058 0.000 2.364 177 V HA 0.498 4.618 4.120 -0.000 0.000 0.272 177 V C -0.075 175.803 176.094 -0.360 0.000 1.036 177 V CA -0.363 61.901 62.300 -0.059 0.000 0.880 177 V CB 0.916 32.754 31.823 0.025 0.000 0.991 177 V HN 0.778 nan 8.190 nan 0.000 0.460 178 S N 3.790 119.264 115.700 -0.376 0.000 2.594 178 S HA 0.699 5.169 4.470 -0.000 0.000 0.296 178 S C 0.134 174.634 174.600 -0.167 0.000 1.124 178 S CA -0.285 57.699 58.200 -0.361 0.000 1.011 178 S CB 1.434 64.302 63.200 -0.552 0.000 1.016 178 S HN 1.053 nan 8.310 nan 0.000 0.485 179 G N 3.854 112.589 108.800 -0.109 0.000 2.378 179 G HA2 0.477 4.437 3.960 -0.000 0.000 0.255 179 G HA3 0.477 4.437 3.960 -0.000 0.000 0.255 179 G C -0.373 174.482 174.900 -0.074 0.000 1.270 179 G CA -0.430 44.625 45.100 -0.077 0.000 0.876 179 G HN 0.782 nan 8.290 nan 0.000 0.521 180 I N 3.105 123.633 120.570 -0.070 0.000 2.307 180 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 180 I C 1.240 177.325 176.117 -0.053 0.000 1.021 180 I CA -0.323 60.939 61.300 -0.063 0.000 1.224 180 I CB 1.565 39.529 38.000 -0.060 0.000 1.376 180 I HN 0.639 nan 8.210 nan 0.000 0.470 181 G N 3.244 112.018 108.800 -0.043 0.000 2.687 181 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.222 181 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.222 181 G C 1.303 176.181 174.900 -0.036 0.000 1.445 181 G CA 0.900 45.987 45.100 -0.022 0.000 0.836 181 G HN 0.507 nan 8.290 nan 0.000 0.598 182 T N -2.721 111.755 114.554 -0.130 0.000 3.009 182 T HA 0.366 4.716 4.350 -0.000 0.000 0.258 182 T C 1.944 176.622 174.700 -0.037 0.000 1.063 182 T CA 1.331 63.310 62.100 -0.202 0.000 1.139 182 T CB 0.184 68.812 68.868 -0.400 0.000 0.890 182 T HN 1.672 nan 8.240 nan 0.000 0.471 183 G N 0.218 108.996 108.800 -0.038 0.000 2.195 183 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.224 183 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.224 183 G C 1.205 176.113 174.900 0.014 0.000 0.990 183 G CA 0.090 45.185 45.100 -0.008 0.000 0.639 183 G HN 0.895 nan 8.290 nan 0.000 0.514 184 G N 0.057 108.872 108.800 0.026 0.000 2.469 184 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.220 184 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.220 184 G C 1.634 176.581 174.900 0.078 0.000 1.136 184 G CA 2.512 47.687 45.100 0.124 0.000 0.759 184 G HN 0.634 nan 8.290 nan 0.000 0.562 185 T N 1.082 115.482 114.554 -0.257 0.000 2.698 185 T HA -0.020 4.330 4.350 -0.000 0.000 0.260 185 T C 2.250 176.948 174.700 -0.003 0.000 1.044 185 T CA 0.682 62.461 62.100 -0.534 0.000 1.149 185 T CB -0.137 68.457 68.868 -0.456 0.000 0.864 185 T HN 0.071 nan 8.240 nan 0.000 0.419 186 I N 1.484 122.071 120.570 0.028 0.000 2.286 186 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 186 I C 2.235 178.461 176.117 0.181 0.000 1.115 186 I CA 1.591 62.964 61.300 0.122 0.000 1.392 186 I CB -1.037 36.955 38.000 -0.014 0.000 1.065 186 I HN 0.266 nan 8.210 nan 0.000 0.418 187 T N 0.064 114.694 114.554 0.126 0.000 2.851 187 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 187 T C 1.705 176.517 174.700 0.187 0.000 1.043 187 T CA 1.135 63.314 62.100 0.132 0.000 1.140 187 T CB -0.523 68.403 68.868 0.097 0.000 0.872 187 T HN 0.481 nan 8.240 nan 0.000 0.446 188 G N 1.219 110.156 108.800 0.228 0.000 2.454 188 G HA2 0.054 4.014 3.960 -0.000 0.000 0.214 188 G HA3 0.054 4.014 3.960 -0.000 0.000 0.214 188 G C 1.869 176.978 174.900 0.347 0.000 1.217 188 G CA 0.791 46.082 45.100 0.319 0.000 0.799 188 G HN 0.522 nan 8.290 nan 0.000 0.538 189 A N 0.878 123.864 122.820 0.277 0.000 1.908 189 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 189 A C 2.696 180.360 177.584 0.134 0.000 1.181 189 A CA 2.257 54.380 52.037 0.142 0.000 0.627 189 A CB -1.222 17.813 19.000 0.058 0.000 0.818 189 A HN 0.598 nan 8.150 nan 0.000 0.445 190 G N -0.245 108.714 108.800 0.266 0.000 2.491 190 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 190 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 190 G C 1.649 176.649 174.900 0.166 0.000 1.180 190 G CA 1.369 46.622 45.100 0.256 0.000 0.774 190 G HN 0.613 nan 8.290 nan 0.000 0.562 191 K N -0.725 119.800 120.400 0.209 0.000 2.074 191 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 191 K C 2.189 178.922 176.600 0.221 0.000 1.048 191 K CA 1.609 58.021 56.287 0.209 0.000 0.926 191 K CB -0.393 32.261 32.500 0.255 0.000 0.713 191 K HN 0.408 nan 8.250 nan 0.000 0.444 192 Y N 1.458 121.825 120.300 0.111 0.000 2.133 192 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 192 Y C 1.793 177.535 175.900 -0.263 0.000 1.134 192 Y CA 1.707 59.691 58.100 -0.194 0.000 1.133 192 Y CB -0.292 37.846 38.460 -0.536 0.000 0.987 192 Y HN -0.012 nan 8.280 nan 0.000 0.502 193 L N 0.025 121.152 121.223 -0.159 0.000 2.043 193 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 193 L C 2.433 179.094 176.870 -0.349 0.000 1.075 193 L CA 1.836 56.507 54.840 -0.281 0.000 0.752 193 L CB -0.696 41.324 42.059 -0.064 0.000 0.891 193 L HN 0.117 nan 8.230 nan 0.000 0.432 194 K N 0.523 120.813 120.400 -0.183 0.000 2.097 194 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 194 K C 1.955 178.419 176.600 -0.227 0.000 1.049 194 K CA 1.324 57.525 56.287 -0.143 0.000 0.933 194 K CB -0.073 32.397 32.500 -0.050 0.000 0.717 194 K HN 0.351 nan 8.250 nan 0.000 0.442 195 E N -0.402 119.619 120.200 -0.298 0.000 2.208 195 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 195 E C 1.866 178.180 176.600 -0.477 0.000 0.988 195 E CA 0.634 56.844 56.400 -0.317 0.000 0.828 195 E CB 0.108 29.645 29.700 -0.273 0.000 0.763 195 E HN 0.265 nan 8.360 nan 0.000 0.478 196 Q N 0.245 119.576 119.800 -0.782 0.000 2.096 196 Q HA 0.015 4.355 4.340 -0.000 0.000 0.197 196 Q C 0.698 176.332 176.000 -0.611 0.000 0.964 196 Q CA 0.819 56.019 55.803 -1.004 0.000 0.838 196 Q CB 0.015 27.451 28.738 -2.171 0.000 0.906 196 Q HN 0.048 nan 8.270 nan 0.000 0.444 197 N N -0.836 117.585 118.700 -0.464 0.000 2.533 197 N HA 0.300 5.040 4.740 -0.000 0.000 0.289 197 N C -0.493 174.950 175.510 -0.113 0.000 1.103 197 N CA 0.203 53.157 53.050 -0.161 0.000 0.877 197 N CB 1.403 39.912 38.487 0.036 0.000 1.419 197 N HN -0.038 nan 8.380 nan 0.000 0.517 198 A N 3.169 125.939 122.820 -0.082 0.000 2.125 198 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 198 A C 1.364 178.932 177.584 -0.027 0.000 1.156 198 A CA 0.933 52.935 52.037 -0.057 0.000 0.671 198 A CB -0.210 18.763 19.000 -0.046 0.000 0.794 198 A HN 0.724 nan 8.150 nan 0.000 0.459 199 N N -0.072 118.624 118.700 -0.008 0.000 2.467 199 N HA 0.023 4.763 4.740 -0.000 0.000 0.184 199 N C 0.044 175.568 175.510 0.024 0.000 1.106 199 N CA 0.245 53.302 53.050 0.012 0.000 0.892 199 N CB 0.136 38.637 38.487 0.023 0.000 0.969 199 N HN 0.216 nan 8.380 nan 0.000 0.454 200 V N 2.499 122.430 119.914 0.028 0.000 2.450 200 V HA -0.029 4.091 4.120 -0.000 0.000 0.281 200 V C 0.518 176.634 176.094 0.037 0.000 1.019 200 V CA 0.080 62.415 62.300 0.057 0.000 1.062 200 V CB 0.136 32.002 31.823 0.072 0.000 0.979 200 V HN -0.020 nan 8.190 nan 0.000 0.477 201 K N 5.130 125.554 120.400 0.040 0.000 2.205 201 K HA 0.566 4.886 4.320 -0.000 0.000 0.279 201 K C -0.609 175.891 176.600 -0.166 0.000 1.027 201 K CA -0.081 56.135 56.287 -0.119 0.000 0.932 201 K CB 0.915 33.308 32.500 -0.179 0.000 1.032 201 K HN 0.539 nan 8.250 nan 0.000 0.466 202 L N 4.653 125.707 121.223 -0.281 0.000 2.305 202 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 202 L C -0.984 175.678 176.870 -0.346 0.000 1.013 202 L CA -0.972 53.799 54.840 -0.115 0.000 0.819 202 L CB 0.680 42.761 42.059 0.037 0.000 1.227 202 L HN 0.529 nan 8.230 nan 0.000 0.417 203 Y N 1.224 121.556 120.300 0.054 0.000 2.334 203 Y HA 0.552 5.102 4.550 -0.000 0.000 0.336 203 Y C 0.839 176.704 175.900 -0.059 0.000 0.960 203 Y CA -0.808 57.299 58.100 0.013 0.000 1.164 203 Y CB 1.721 40.203 38.460 0.036 0.000 1.155 203 Y HN 0.574 nan 8.280 nan 0.000 0.478 204 G N 1.804 110.635 108.800 0.051 0.000 2.420 204 G HA2 0.531 4.491 3.960 -0.000 0.000 0.284 204 G HA3 0.531 4.491 3.960 -0.000 0.000 0.284 204 G C -1.203 173.695 174.900 -0.005 0.000 1.177 204 G CA -0.549 44.545 45.100 -0.009 0.000 0.841 204 G HN 0.442 nan 8.290 nan 0.000 0.527 205 V N 2.065 121.955 119.914 -0.040 0.000 2.487 205 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 205 V C -0.168 175.884 176.094 -0.070 0.000 1.028 205 V CA -0.642 61.630 62.300 -0.048 0.000 0.860 205 V CB 1.217 33.007 31.823 -0.056 0.000 0.991 205 V HN 1.017 nan 8.190 nan 0.000 0.427 206 E N 5.059 125.211 120.200 -0.079 0.000 2.392 206 E HA 0.680 5.030 4.350 -0.000 0.000 0.269 206 E C -3.136 173.380 176.600 -0.140 0.000 0.924 206 E CA -2.683 53.646 56.400 -0.118 0.000 0.784 206 E CB 2.406 32.041 29.700 -0.109 0.000 1.292 206 E HN 0.332 nan 8.360 nan 0.000 0.447 207 P HA -0.030 nan 4.420 nan 0.000 0.276 207 P C 0.627 177.847 177.300 -0.133 0.000 1.230 207 P CA -0.369 62.604 63.100 -0.212 0.000 0.776 207 P CB 1.185 32.616 31.700 -0.448 0.000 0.888 208 V N 3.230 123.095 119.914 -0.081 0.000 2.720 208 V HA -0.231 3.889 4.120 -0.000 0.000 0.256 208 V C 1.256 177.324 176.094 -0.043 0.000 1.082 208 V CA 2.095 64.363 62.300 -0.053 0.000 1.101 208 V CB -0.847 30.954 31.823 -0.037 0.000 0.693 208 V HN 0.482 nan 8.190 nan 0.000 0.479 209 E N 0.078 120.254 120.200 -0.040 0.000 2.481 209 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 209 E C 1.322 177.914 176.600 -0.012 0.000 1.047 209 E CA 0.809 57.206 56.400 -0.006 0.000 0.867 209 E CB 0.273 30.000 29.700 0.045 0.000 0.858 209 E HN 0.509 nan 8.360 nan 0.000 0.513 210 S N -0.133 115.522 115.700 -0.075 0.000 2.801 210 S HA 0.406 4.876 4.470 -0.000 0.000 0.236 210 S C -0.317 174.226 174.600 -0.096 0.000 0.852 210 S CA -0.278 57.878 58.200 -0.073 0.000 1.089 210 S CB -0.044 63.096 63.200 -0.100 0.000 1.376 210 S HN 0.169 nan 8.310 nan 0.000 0.470 211 A N 2.336 125.114 122.820 -0.070 0.000 3.048 211 A HA 0.357 4.677 4.320 -0.000 0.000 0.264 211 A C 1.387 178.948 177.584 -0.038 0.000 1.796 211 A CA -0.327 51.673 52.037 -0.061 0.000 1.445 211 A CB -1.348 17.624 19.000 -0.047 0.000 1.074 211 A HN 0.954 nan 8.150 nan 0.000 0.621 212 I N -2.114 118.433 120.570 -0.037 0.000 2.493 212 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 212 I C 1.272 177.382 176.117 -0.011 0.000 1.160 212 I CA 1.193 62.484 61.300 -0.015 0.000 1.445 212 I CB -0.186 37.811 38.000 -0.004 0.000 1.086 212 I HN 0.398 nan 8.210 nan 0.000 0.433 213 L N 0.759 121.969 121.223 -0.021 0.000 2.552 213 L HA 0.054 4.394 4.340 -0.000 0.000 0.227 213 L C 1.380 178.244 176.870 -0.009 0.000 1.146 213 L CA 0.398 55.230 54.840 -0.013 0.000 0.858 213 L CB -0.314 41.733 42.059 -0.020 0.000 0.969 213 L HN 0.212 nan 8.230 nan 0.000 0.451 214 S N -0.367 115.326 115.700 -0.012 0.000 2.588 214 S HA 0.356 4.826 4.470 -0.000 0.000 0.245 214 S C 1.287 175.884 174.600 -0.005 0.000 1.021 214 S CA 0.394 58.589 58.200 -0.008 0.000 1.006 214 S CB 0.894 64.087 63.200 -0.012 0.000 0.830 214 S HN 0.565 nan 8.310 nan 0.000 0.468 215 G N 1.358 110.157 108.800 -0.002 0.000 2.199 215 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 215 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 215 G C 0.457 175.357 174.900 0.000 0.000 0.982 215 G CA -0.237 44.864 45.100 0.001 0.000 0.632 215 G HN 0.836 nan 8.290 nan 0.000 0.529 216 G N 0.031 108.828 108.800 -0.004 0.000 2.594 216 G HA2 0.478 4.438 3.960 -0.000 0.000 0.243 216 G HA3 0.478 4.438 3.960 -0.000 0.000 0.243 216 G C 0.117 175.018 174.900 0.002 0.000 1.229 216 G CA -0.181 44.916 45.100 -0.004 0.000 0.843 216 G HN 0.313 nan 8.290 nan 0.000 0.578 217 K N 1.555 121.958 120.400 0.005 0.000 2.130 217 K HA 0.337 4.657 4.320 -0.000 0.000 0.268 217 K C -2.238 174.372 176.600 0.017 0.000 0.983 217 K CA -1.847 54.449 56.287 0.013 0.000 0.893 217 K CB 1.724 34.232 32.500 0.013 0.000 1.066 217 K HN 0.338 nan 8.250 nan 0.000 0.450 218 P HA 0.177 nan 4.420 nan 0.000 0.269 218 P C -0.138 177.192 177.300 0.049 0.000 1.209 218 P CA -0.062 63.064 63.100 0.043 0.000 0.776 218 P CB 0.892 32.633 31.700 0.068 0.000 0.876 219 G N 1.817 110.658 108.800 0.068 0.000 2.600 219 G HA2 0.547 4.507 3.960 -0.000 0.000 0.293 219 G HA3 0.547 4.507 3.960 -0.000 0.000 0.293 219 G C -3.231 171.747 174.900 0.131 0.000 1.408 219 G CA -0.933 44.212 45.100 0.076 0.000 0.782 219 G HN 0.418 nan 8.290 nan 0.000 0.482 220 P HA 0.358 nan 4.420 nan 0.000 0.285 220 P C -1.178 176.202 177.300 0.133 0.000 1.259 220 P CA -0.003 63.153 63.100 0.094 0.000 0.794 220 P CB 1.395 33.112 31.700 0.029 0.000 0.940 221 H N 0.530 119.600 119.070 -0.000 0.000 2.960 221 H HA 0.436 4.992 4.556 -0.000 0.000 0.338 221 H C -0.438 174.883 175.328 -0.013 0.000 1.261 221 H CA -0.907 55.134 56.048 -0.012 0.000 1.136 221 H CB 1.247 30.997 29.762 -0.019 0.000 1.875 221 H HN 0.231 nan 8.280 nan 0.000 0.550 222 K N 0.372 120.740 120.400 -0.052 0.000 2.358 222 K HA 0.338 4.658 4.320 -0.000 0.000 0.200 222 K C 0.427 176.983 176.600 -0.073 0.000 1.030 222 K CA -0.013 56.208 56.287 -0.109 0.000 1.097 222 K CB 0.540 33.008 32.500 -0.054 0.000 0.862 222 K HN 0.384 nan 8.250 nan 0.000 0.534 223 I N 3.606 124.238 120.570 0.103 0.000 2.501 223 I HA -0.049 4.121 4.170 -0.000 0.000 0.305 223 I C 0.002 176.157 176.117 0.063 0.000 1.197 223 I CA 0.141 61.497 61.300 0.092 0.000 1.793 223 I CB -0.734 37.353 38.000 0.146 0.000 1.521 223 I HN 0.091 nan 8.210 nan 0.000 0.843 224 Q N 3.846 123.611 119.800 -0.059 0.000 2.304 224 Q HA 0.074 4.414 4.340 -0.000 0.000 0.301 224 Q C 1.319 177.328 176.000 0.014 0.000 1.063 224 Q CA 1.012 56.802 55.803 -0.022 0.000 0.947 224 Q CB 0.504 29.233 28.738 -0.015 0.000 1.201 224 Q HN 0.940 nan 8.270 nan 0.000 0.389 225 G N 1.872 110.721 108.800 0.081 0.000 2.278 225 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.210 225 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.210 225 G C 0.140 175.086 174.900 0.076 0.000 1.000 225 G CA 0.097 45.245 45.100 0.080 0.000 0.635 225 G HN 0.711 nan 8.290 nan 0.000 0.495 226 I N -3.900 116.736 120.570 0.110 0.000 3.516 226 I HA 0.795 4.965 4.170 -0.000 0.000 0.307 226 I C 1.138 177.330 176.117 0.125 0.000 1.157 226 I CA -0.709 60.631 61.300 0.066 0.000 0.983 226 I CB 1.454 39.444 38.000 -0.016 0.000 1.351 226 I HN 1.606 nan 8.210 nan 0.000 0.484 227 G N 1.060 109.807 108.800 -0.090 0.000 2.359 227 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.298 227 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.298 227 G C 0.644 175.581 174.900 0.062 0.000 1.030 227 G CA 0.466 45.431 45.100 -0.226 0.000 1.149 227 G HN 1.374 nan 8.290 nan 0.000 0.512 228 A N -0.065 122.722 122.820 -0.054 0.000 2.172 228 A HA 0.486 4.805 4.320 -0.000 0.000 0.216 228 A C 2.685 180.237 177.584 -0.053 0.000 1.154 228 A CA 1.722 53.693 52.037 -0.110 0.000 0.701 228 A CB -0.366 18.337 19.000 -0.496 0.000 0.789 228 A HN 2.667 nan 8.150 nan 0.000 0.465 229 G N -1.839 106.938 108.800 -0.039 0.000 2.160 229 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.251 229 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.251 229 G C 0.017 175.034 174.900 0.195 0.000 1.008 229 G CA 0.626 45.777 45.100 0.086 0.000 0.724 229 G HN 1.870 nan 8.290 nan 0.000 0.514 230 F N -2.909 117.041 119.950 -0.000 0.000 2.746 230 F HA 0.624 5.151 4.527 -0.000 0.000 0.311 230 F C -0.995 174.812 175.800 0.013 0.000 1.135 230 F CA -2.182 55.811 58.000 -0.012 0.000 0.954 230 F CB 0.692 39.662 39.000 -0.051 0.000 1.276 230 F HN 0.111 nan 8.300 nan 0.000 0.440 231 I N 4.241 124.919 120.570 0.180 0.000 2.294 231 I HA 0.382 4.552 4.170 -0.000 0.000 0.295 231 I C -2.255 173.993 176.117 0.218 0.000 1.098 231 I CA -2.176 59.182 61.300 0.096 0.000 1.277 231 I CB 0.276 38.325 38.000 0.082 0.000 1.434 231 I HN 0.508 nan 8.210 nan 0.000 0.498 232 P HA 0.110 nan 4.420 nan 0.000 0.268 232 P C 0.776 178.217 177.300 0.235 0.000 1.208 232 P CA 0.018 63.315 63.100 0.330 0.000 0.777 232 P CB 0.663 32.562 31.700 0.333 0.000 0.875 233 S N 0.936 116.781 115.700 0.243 0.000 2.368 233 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 233 S C 1.787 176.458 174.600 0.119 0.000 1.029 233 S CA 1.496 59.786 58.200 0.150 0.000 0.988 233 S CB -0.916 62.362 63.200 0.129 0.000 0.838 233 S HN 0.566 nan 8.310 nan 0.000 0.462 234 V N 0.087 120.080 119.914 0.131 0.000 2.867 234 V HA 0.146 4.266 4.120 -0.000 0.000 0.260 234 V C 0.910 177.052 176.094 0.080 0.000 1.099 234 V CA 0.691 63.047 62.300 0.093 0.000 1.122 234 V CB -0.924 30.951 31.823 0.086 0.000 0.708 234 V HN 0.398 nan 8.190 nan 0.000 0.490 235 L N 2.520 123.793 121.223 0.083 0.000 2.410 235 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 235 L C 0.050 176.951 176.870 0.053 0.000 1.152 235 L CA 0.214 55.090 54.840 0.060 0.000 0.855 235 L CB 0.712 42.801 42.059 0.050 0.000 1.129 235 L HN 0.385 nan 8.230 nan 0.000 0.463 236 N N 4.260 122.987 118.700 0.046 0.000 2.898 236 N HA 0.012 4.752 4.740 -0.000 0.000 0.245 236 N C 0.591 176.119 175.510 0.029 0.000 1.185 236 N CA -0.180 52.892 53.050 0.037 0.000 0.879 236 N CB 1.301 39.811 38.487 0.037 0.000 1.157 236 N HN 0.555 nan 8.380 nan 0.000 0.503 237 V N 2.357 122.286 119.914 0.024 0.000 2.660 237 V HA -0.204 3.916 4.120 -0.000 0.000 0.257 237 V C 0.978 177.078 176.094 0.009 0.000 1.088 237 V CA 1.997 64.306 62.300 0.015 0.000 1.106 237 V CB -0.124 31.707 31.823 0.014 0.000 0.686 237 V HN 0.494 nan 8.190 nan 0.000 0.481 238 D N -0.149 120.258 120.400 0.011 0.000 2.264 238 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 238 D C 1.945 178.247 176.300 0.004 0.000 0.966 238 D CA 1.189 55.192 54.000 0.006 0.000 0.864 238 D CB -0.080 40.724 40.800 0.006 0.000 0.933 238 D HN 0.470 nan 8.370 nan 0.000 0.499 239 L N 0.481 121.711 121.223 0.012 0.000 2.395 239 L HA 0.081 4.421 4.340 -0.000 0.000 0.218 239 L C 0.960 177.831 176.870 0.002 0.000 1.130 239 L CA 0.133 54.982 54.840 0.016 0.000 0.826 239 L CB 0.093 42.178 42.059 0.043 0.000 0.941 239 L HN -0.116 nan 8.230 nan 0.000 0.451 240 I N 0.610 121.176 120.570 -0.007 0.000 2.452 240 I HA -0.075 4.095 4.170 -0.000 0.000 0.287 240 I C 0.805 176.886 176.117 -0.060 0.000 1.079 240 I CA 0.161 61.442 61.300 -0.031 0.000 1.387 240 I CB 0.749 38.737 38.000 -0.020 0.000 1.404 240 I HN 0.111 nan 8.210 nan 0.000 0.522 241 D N 4.843 125.169 120.400 -0.125 0.000 2.305 241 D HA 0.025 4.665 4.640 -0.000 0.000 0.206 241 D C 0.547 176.773 176.300 -0.124 0.000 0.974 241 D CA 1.093 55.002 54.000 -0.151 0.000 0.871 241 D CB 0.720 41.366 40.800 -0.256 0.000 0.947 241 D HN 0.612 nan 8.370 nan 0.000 0.516 242 E N -0.013 120.119 120.200 -0.113 0.000 2.400 242 E HA 0.196 4.546 4.350 -0.000 0.000 0.285 242 E C -1.819 174.810 176.600 0.048 0.000 1.005 242 E CA -0.357 56.045 56.400 0.005 0.000 0.816 242 E CB 2.323 32.090 29.700 0.111 0.000 1.220 242 E HN -0.303 nan 8.360 nan 0.000 0.426 243 V N 3.699 123.639 119.914 0.043 0.000 2.347 243 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 243 V C -0.101 176.014 176.094 0.036 0.000 1.021 243 V CA -0.630 61.688 62.300 0.030 0.000 0.847 243 V CB 1.368 33.193 31.823 0.003 0.000 0.990 243 V HN 0.436 nan 8.190 nan 0.000 0.444 244 V N 5.705 125.641 119.914 0.038 0.000 2.481 244 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 244 V C -0.009 176.072 176.094 -0.021 0.000 1.042 244 V CA -0.575 61.732 62.300 0.012 0.000 0.928 244 V CB 1.660 33.486 31.823 0.005 0.000 0.986 244 V HN 0.896 nan 8.190 nan 0.000 0.462 245 Q N 2.788 122.570 119.800 -0.030 0.000 2.274 245 Q HA 0.766 5.106 4.340 -0.000 0.000 0.260 245 Q C -1.022 174.947 176.000 -0.051 0.000 0.974 245 Q CA -0.683 55.093 55.803 -0.045 0.000 0.876 245 Q CB 2.506 31.220 28.738 -0.040 0.000 1.297 245 Q HN 0.724 nan 8.270 nan 0.000 0.446 246 V N -1.377 118.500 119.914 -0.061 0.000 2.841 246 V HA 0.702 4.822 4.120 -0.000 0.000 0.310 246 V C -0.172 175.887 176.094 -0.058 0.000 1.090 246 V CA -1.042 61.222 62.300 -0.061 0.000 0.930 246 V CB 1.634 33.416 31.823 -0.069 0.000 1.014 246 V HN 0.860 nan 8.190 nan 0.000 0.425 247 S N 1.969 117.640 115.700 -0.049 0.000 2.652 247 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 247 S C 1.075 175.653 174.600 -0.036 0.000 1.243 247 S CA 0.150 58.328 58.200 -0.037 0.000 0.999 247 S CB 1.349 64.530 63.200 -0.031 0.000 0.973 247 S HN 0.872 nan 8.310 nan 0.000 0.544 248 S N 1.003 116.693 115.700 -0.017 0.000 2.368 248 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 248 S C 1.379 175.950 174.600 -0.048 0.000 1.030 248 S CA 1.403 59.591 58.200 -0.020 0.000 0.999 248 S CB -0.623 62.577 63.200 0.001 0.000 0.844 248 S HN 0.772 nan 8.310 nan 0.000 0.459 249 D N 1.267 121.642 120.400 -0.042 0.000 2.097 249 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 249 D C 1.973 178.236 176.300 -0.063 0.000 0.989 249 D CA 1.012 54.981 54.000 -0.051 0.000 0.827 249 D CB -0.353 40.423 40.800 -0.040 0.000 0.966 249 D HN 0.518 nan 8.370 nan 0.000 0.456 250 E N 0.705 120.870 120.200 -0.059 0.000 2.038 250 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 250 E C 2.282 178.831 176.600 -0.085 0.000 1.000 250 E CA 1.262 57.623 56.400 -0.066 0.000 0.803 250 E CB -0.038 29.625 29.700 -0.061 0.000 0.750 250 E HN 0.084 nan 8.360 nan 0.000 0.448 251 S N 0.894 116.539 115.700 -0.092 0.000 2.374 251 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 251 S C 2.068 176.580 174.600 -0.147 0.000 1.037 251 S CA 1.025 59.152 58.200 -0.121 0.000 1.024 251 S CB -0.267 62.863 63.200 -0.116 0.000 0.861 251 S HN 0.216 nan 8.310 nan 0.000 0.456 252 I N 1.337 121.825 120.570 -0.136 0.000 2.252 252 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 252 I C 2.423 178.447 176.117 -0.155 0.000 1.102 252 I CA 1.503 62.705 61.300 -0.163 0.000 1.385 252 I CB -0.429 37.488 38.000 -0.139 0.000 1.064 252 I HN 0.267 nan 8.210 nan 0.000 0.414 253 D N 0.745 121.075 120.400 -0.116 0.000 2.097 253 D HA -0.247 4.393 4.640 -0.000 0.000 0.197 253 D C 2.117 178.355 176.300 -0.102 0.000 0.984 253 D CA 1.250 55.191 54.000 -0.099 0.000 0.826 253 D CB 0.057 40.813 40.800 -0.073 0.000 0.973 253 D HN 0.038 nan 8.370 nan 0.000 0.460 254 M N 0.721 120.257 119.600 -0.105 0.000 2.067 254 M HA -0.026 4.454 4.480 -0.000 0.000 0.260 254 M C 2.021 178.244 176.300 -0.128 0.000 1.069 254 M CA 2.000 57.239 55.300 -0.101 0.000 1.117 254 M CB -0.907 31.631 32.600 -0.105 0.000 1.334 254 M HN 0.077 nan 8.290 nan 0.000 0.407 255 A N 0.015 122.727 122.820 -0.180 0.000 1.948 255 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 255 A C 2.293 179.765 177.584 -0.186 0.000 1.177 255 A CA 2.186 54.092 52.037 -0.219 0.000 0.636 255 A CB -0.750 18.086 19.000 -0.274 0.000 0.815 255 A HN 0.648 nan 8.150 nan 0.000 0.449 256 R N -1.300 119.095 120.500 -0.176 0.000 2.119 256 R HA -0.052 4.288 4.340 -0.000 0.000 0.222 256 R C 2.256 178.508 176.300 -0.081 0.000 1.088 256 R CA 1.090 57.102 56.100 -0.147 0.000 0.984 256 R CB -0.176 30.036 30.300 -0.147 0.000 0.884 256 R HN 0.509 nan 8.270 nan 0.000 0.447 257 Q N 0.717 120.477 119.800 -0.066 0.000 2.123 257 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 257 Q C 2.252 178.248 176.000 -0.007 0.000 0.966 257 Q CA 1.054 56.839 55.803 -0.031 0.000 0.845 257 Q CB -0.111 28.610 28.738 -0.027 0.000 0.907 257 Q HN 0.367 nan 8.270 nan 0.000 0.439 258 L N 0.118 121.335 121.223 -0.011 0.000 2.079 258 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 258 L C 2.354 179.254 176.870 0.049 0.000 1.081 258 L CA 1.246 56.110 54.840 0.040 0.000 0.752 258 L CB -0.559 41.519 42.059 0.032 0.000 0.896 258 L HN 0.127 nan 8.230 nan 0.000 0.433 259 A N -0.057 122.771 122.820 0.013 0.000 1.855 259 A HA -0.073 4.247 4.320 -0.000 0.000 0.213 259 A C 2.210 179.815 177.584 0.036 0.000 1.195 259 A CA 0.999 53.054 52.037 0.031 0.000 0.610 259 A CB -0.575 18.430 19.000 0.008 0.000 0.837 259 A HN 0.301 nan 8.150 nan 0.000 0.444 260 L N -0.782 120.452 121.223 0.018 0.000 2.027 260 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 260 L C 2.471 179.357 176.870 0.027 0.000 1.074 260 L CA 1.725 56.577 54.840 0.020 0.000 0.745 260 L CB -0.345 41.718 42.059 0.007 0.000 0.898 260 L HN 0.326 nan 8.230 nan 0.000 0.433 261 K N -0.934 119.483 120.400 0.027 0.000 2.284 261 K HA 0.014 4.334 4.320 -0.000 0.000 0.198 261 K C 1.478 178.106 176.600 0.046 0.000 1.048 261 K CA 0.483 56.788 56.287 0.031 0.000 0.987 261 K CB 0.363 32.879 32.500 0.026 0.000 0.800 261 K HN 0.184 nan 8.250 nan 0.000 0.486 262 E N -0.537 119.699 120.200 0.061 0.000 2.490 262 E HA 0.078 4.428 4.350 -0.000 0.000 0.209 262 E C 0.749 177.401 176.600 0.087 0.000 0.971 262 E CA 0.404 56.851 56.400 0.079 0.000 0.988 262 E CB 1.262 31.026 29.700 0.106 0.000 1.029 262 E HN 0.361 nan 8.360 nan 0.000 0.496 263 G N 2.118 110.967 108.800 0.082 0.000 2.176 263 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 263 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 263 G C 0.076 175.054 174.900 0.130 0.000 1.024 263 G CA 0.290 45.446 45.100 0.094 0.000 0.755 263 G HN 0.192 nan 8.290 nan 0.000 0.507 264 L N 0.197 121.504 121.223 0.139 0.000 2.295 264 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 264 L C 0.300 177.256 176.870 0.142 0.000 1.018 264 L CA -1.053 53.904 54.840 0.194 0.000 0.841 264 L CB 1.508 43.716 42.059 0.249 0.000 1.218 264 L HN 0.122 nan 8.230 nan 0.000 0.424 265 L N 6.470 127.779 121.223 0.144 0.000 2.356 265 L HA 0.321 4.661 4.340 -0.000 0.000 0.282 265 L C 0.037 176.828 176.870 -0.132 0.000 1.132 265 L CA -0.117 54.690 54.840 -0.055 0.000 0.923 265 L CB 0.648 42.571 42.059 -0.227 0.000 1.278 265 L HN 0.371 nan 8.230 nan 0.000 0.436 266 V N 1.778 121.656 119.914 -0.059 0.000 2.975 266 V HA 0.948 5.068 4.120 -0.000 0.000 0.318 266 V C 0.766 176.797 176.094 -0.106 0.000 1.077 266 V CA -0.284 61.984 62.300 -0.053 0.000 1.000 266 V CB 1.038 32.753 31.823 -0.180 0.000 1.066 266 V HN 0.631 nan 8.190 nan 0.000 0.452 267 G N 0.030 108.786 108.800 -0.073 0.000 2.599 267 G HA2 0.371 4.331 3.960 -0.000 0.000 0.264 267 G HA3 0.371 4.331 3.960 -0.000 0.000 0.264 267 G C 0.579 175.269 174.900 -0.349 0.000 1.200 267 G CA -0.110 44.847 45.100 -0.239 0.000 0.896 267 G HN 1.099 nan 8.290 nan 0.000 0.536 268 I N 0.401 120.703 120.570 -0.447 0.000 2.264 268 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 268 I C 2.814 178.773 176.117 -0.263 0.000 1.111 268 I CA 1.991 63.095 61.300 -0.327 0.000 1.382 268 I CB 0.039 37.865 38.000 -0.290 0.000 1.060 268 I HN 0.561 nan 8.210 nan 0.000 0.418 269 S N -0.677 114.872 115.700 -0.251 0.000 2.447 269 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 269 S C 1.909 176.392 174.600 -0.195 0.000 1.006 269 S CA 1.302 59.402 58.200 -0.166 0.000 0.957 269 S CB -0.377 62.760 63.200 -0.105 0.000 0.773 269 S HN 0.459 nan 8.310 nan 0.000 0.507 270 S N 1.523 117.048 115.700 -0.291 0.000 2.414 270 S HA 0.146 4.616 4.470 -0.000 0.000 0.227 270 S C 2.084 176.332 174.600 -0.586 0.000 1.022 270 S CA 0.792 58.675 58.200 -0.527 0.000 0.958 270 S CB -0.856 61.903 63.200 -0.736 0.000 0.797 270 S HN 0.752 nan 8.310 nan 0.000 0.493 271 G N 1.435 109.993 108.800 -0.404 0.000 2.422 271 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 271 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 271 G C 1.498 176.277 174.900 -0.202 0.000 1.140 271 G CA 0.863 45.786 45.100 -0.295 0.000 0.775 271 G HN 0.544 nan 8.290 nan 0.000 0.545 272 A N 1.402 124.114 122.820 -0.180 0.000 1.845 272 A HA 0.254 4.574 4.320 -0.000 0.000 0.215 272 A C 2.855 180.382 177.584 -0.096 0.000 1.195 272 A CA 2.422 54.386 52.037 -0.122 0.000 0.616 272 A CB -1.020 17.916 19.000 -0.106 0.000 0.832 272 A HN 0.787 nan 8.150 nan 0.000 0.443 273 A N -0.271 122.498 122.820 -0.085 0.000 1.902 273 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 273 A C 2.524 180.129 177.584 0.034 0.000 1.181 273 A CA 2.267 54.295 52.037 -0.014 0.000 0.623 273 A CB -1.111 17.921 19.000 0.054 0.000 0.818 273 A HN 1.127 nan 8.150 nan 0.000 0.443 274 A N -0.032 122.808 122.820 0.033 0.000 1.883 274 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 274 A C 2.541 180.131 177.584 0.011 0.000 1.186 274 A CA 2.421 54.525 52.037 0.112 0.000 0.624 274 A CB -1.143 17.875 19.000 0.030 0.000 0.822 274 A HN 1.108 nan 8.150 nan 0.000 0.444 275 A N -0.218 122.572 122.820 -0.049 0.000 1.865 275 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 275 A C 2.561 180.095 177.584 -0.083 0.000 1.191 275 A CA 2.450 54.447 52.037 -0.065 0.000 0.623 275 A CB -1.187 17.767 19.000 -0.077 0.000 0.826 275 A HN 1.125 nan 8.150 nan 0.000 0.444 276 A N -0.160 122.609 122.820 -0.086 0.000 1.858 276 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 276 A C 2.569 180.039 177.584 -0.190 0.000 1.190 276 A CA 2.443 54.410 52.037 -0.117 0.000 0.617 276 A CB -1.264 17.682 19.000 -0.090 0.000 0.827 276 A HN 1.196 nan 8.150 nan 0.000 0.443 277 A N -0.153 122.574 122.820 -0.155 0.000 1.892 277 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 277 A C 2.159 179.556 177.584 -0.313 0.000 1.188 277 A CA 1.802 53.700 52.037 -0.231 0.000 0.631 277 A CB -0.699 18.277 19.000 -0.040 0.000 0.822 277 A HN 0.528 nan 8.150 nan 0.000 0.447 278 I N -0.695 119.774 120.570 -0.169 0.000 2.179 278 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 278 I C 2.508 178.507 176.117 -0.198 0.000 1.088 278 I CA 1.632 62.843 61.300 -0.149 0.000 1.357 278 I CB -0.288 37.671 38.000 -0.069 0.000 1.051 278 I HN 0.319 nan 8.210 nan 0.000 0.409 279 K N 0.745 121.032 120.400 -0.189 0.000 2.020 279 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 279 K C 2.085 178.534 176.600 -0.251 0.000 1.050 279 K CA 1.490 57.672 56.287 -0.175 0.000 0.929 279 K CB -0.402 32.012 32.500 -0.145 0.000 0.714 279 K HN 0.275 nan 8.250 nan 0.000 0.443 280 L N 0.561 121.540 121.223 -0.407 0.000 2.012 280 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 280 L C 2.587 179.080 176.870 -0.629 0.000 1.073 280 L CA 1.318 55.800 54.840 -0.596 0.000 0.748 280 L CB -0.696 40.727 42.059 -1.060 0.000 0.891 280 L HN 0.242 nan 8.230 nan 0.000 0.431 281 A N -0.702 121.696 122.820 -0.704 0.000 2.125 281 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 281 A C 2.117 179.622 177.584 -0.131 0.000 1.156 281 A CA 1.283 53.098 52.037 -0.370 0.000 0.671 281 A CB -0.352 18.517 19.000 -0.218 0.000 0.794 281 A HN 0.559 nan 8.150 nan 0.000 0.459 282 Q N -0.638 119.075 119.800 -0.145 0.000 2.425 282 Q HA 0.079 4.419 4.340 -0.000 0.000 0.204 282 Q C 0.061 176.032 176.000 -0.049 0.000 0.933 282 Q CA -0.118 55.640 55.803 -0.074 0.000 0.939 282 Q CB 0.222 28.916 28.738 -0.073 0.000 1.044 282 Q HN 0.527 nan 8.270 nan 0.000 0.513 283 R N 1.586 122.050 120.500 -0.059 0.000 2.351 283 R HA 0.036 4.376 4.340 -0.000 0.000 0.318 283 R C -1.870 174.440 176.300 0.018 0.000 1.055 283 R CA -1.352 54.737 56.100 -0.018 0.000 0.968 283 R CB 0.200 30.492 30.300 -0.013 0.000 0.974 283 R HN -0.033 nan 8.270 nan 0.000 0.439 284 P HA -0.322 nan 4.420 nan 0.000 0.219 284 P C 1.000 178.326 177.300 0.043 0.000 1.158 284 P CA 1.453 64.569 63.100 0.026 0.000 0.895 284 P CB 0.122 31.833 31.700 0.018 0.000 0.792 285 E N -1.126 119.104 120.200 0.050 0.000 2.401 285 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 285 E C 0.597 177.251 176.600 0.091 0.000 1.023 285 E CA 1.077 57.515 56.400 0.063 0.000 0.859 285 E CB -0.852 28.888 29.700 0.066 0.000 0.780 285 E HN 0.297 nan 8.360 nan 0.000 0.523 286 N N 1.112 119.881 118.700 0.116 0.000 2.251 286 N HA 0.166 4.906 4.740 -0.000 0.000 0.217 286 N C -0.235 175.371 175.510 0.160 0.000 1.124 286 N CA 0.423 53.584 53.050 0.186 0.000 0.843 286 N CB 0.810 39.494 38.487 0.328 0.000 1.024 286 N HN 0.202 nan 8.380 nan 0.000 0.501 287 A N -0.032 122.845 122.820 0.095 0.000 2.546 287 A HA 0.434 4.754 4.320 -0.000 0.000 0.243 287 A C 1.479 179.101 177.584 0.062 0.000 1.063 287 A CA 0.831 52.910 52.037 0.070 0.000 0.757 287 A CB -0.250 18.776 19.000 0.042 0.000 0.991 287 A HN 0.451 nan 8.150 nan 0.000 0.503 288 G N 1.752 110.586 108.800 0.056 0.000 2.225 288 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 288 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 288 G C 0.363 175.280 174.900 0.028 0.000 0.988 288 G CA 0.680 45.800 45.100 0.033 0.000 0.625 288 G HN 0.844 nan 8.290 nan 0.000 0.527 289 K N -0.034 120.394 120.400 0.047 0.000 2.237 289 K HA 0.545 4.865 4.320 -0.000 0.000 0.270 289 K C -0.319 176.232 176.600 -0.081 0.000 1.015 289 K CA -0.672 55.575 56.287 -0.066 0.000 0.949 289 K CB 1.542 33.946 32.500 -0.161 0.000 0.976 289 K HN 0.170 nan 8.250 nan 0.000 0.472 290 L N 4.036 125.144 121.223 -0.191 0.000 2.265 290 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 290 L C -1.484 175.251 176.870 -0.226 0.000 1.033 290 L CA 0.009 54.809 54.840 -0.068 0.000 0.814 290 L CB 0.121 42.176 42.059 -0.006 0.000 1.203 290 L HN 0.365 nan 8.230 nan 0.000 0.423 291 F N 4.482 124.491 119.950 0.099 0.000 2.458 291 F HA 0.571 5.098 4.527 -0.000 0.000 0.336 291 F C -0.008 175.859 175.800 0.112 0.000 1.114 291 F CA -0.723 57.339 58.000 0.103 0.000 0.987 291 F CB 1.958 40.975 39.000 0.029 0.000 1.130 291 F HN 0.075 nan 8.300 nan 0.000 0.458 292 V N 3.471 123.581 119.914 0.327 0.000 2.357 292 V HA 0.718 4.838 4.120 -0.000 0.000 0.284 292 V C -0.205 176.084 176.094 0.325 0.000 1.018 292 V CA -0.699 61.760 62.300 0.266 0.000 0.841 292 V CB 1.203 33.170 31.823 0.240 0.000 0.991 292 V HN 0.873 nan 8.190 nan 0.000 0.437 293 A N 6.589 129.520 122.820 0.185 0.000 2.317 293 A HA 0.816 5.136 4.320 -0.000 0.000 0.327 293 A C -0.437 177.248 177.584 0.169 0.000 1.178 293 A CA -0.601 51.535 52.037 0.164 0.000 0.817 293 A CB 0.678 19.802 19.000 0.207 0.000 1.189 293 A HN 0.753 nan 8.150 nan 0.000 0.489 294 I N 2.265 122.954 120.570 0.199 0.000 2.342 294 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 294 I C -0.938 175.458 176.117 0.465 0.000 1.010 294 I CA -0.150 61.302 61.300 0.253 0.000 1.308 294 I CB 0.741 38.846 38.000 0.175 0.000 1.400 294 I HN 0.455 nan 8.210 nan 0.000 0.488 295 F N 8.232 128.225 119.950 0.070 0.000 2.329 295 F HA 0.342 4.869 4.527 -0.000 0.000 0.362 295 F C -1.516 174.340 175.800 0.092 0.000 1.113 295 F CA -2.822 55.220 58.000 0.070 0.000 1.212 295 F CB 0.257 39.307 39.000 0.083 0.000 1.509 295 F HN 0.308 nan 8.300 nan 0.000 0.546 296 P HA -0.136 nan 4.420 nan 0.000 0.217 296 P C -0.056 177.365 177.300 0.202 0.000 1.151 296 P CA 1.489 64.693 63.100 0.172 0.000 0.849 296 P CB 0.302 32.068 31.700 0.109 0.000 0.787 297 S N -3.521 112.314 115.700 0.226 0.000 2.596 297 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 297 S C -1.165 173.660 174.600 0.375 0.000 1.155 297 S CA -0.988 57.396 58.200 0.307 0.000 0.827 297 S CB 0.798 64.235 63.200 0.396 0.000 1.130 297 S HN -0.122 nan 8.310 nan 0.000 0.467 298 F N 1.877 121.958 119.950 0.217 0.000 2.396 298 F HA 0.629 5.156 4.527 -0.000 0.000 0.343 298 F C 1.412 177.388 175.800 0.292 0.000 1.104 298 F CA -0.302 57.814 58.000 0.195 0.000 1.161 298 F CB 1.139 40.209 39.000 0.117 0.000 1.146 298 F HN 0.870 nan 8.300 nan 0.000 0.522 299 G N 3.189 111.828 108.800 -0.267 0.000 2.559 299 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 299 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 299 G C 1.198 176.112 174.900 0.022 0.000 1.126 299 G CA 0.585 45.707 45.100 0.038 0.000 0.778 299 G HN 0.778 nan 8.290 nan 0.000 0.543 300 E N 0.320 120.295 120.200 -0.375 0.000 2.274 300 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 300 E C 2.310 178.822 176.600 -0.147 0.000 0.996 300 E CA 0.221 56.501 56.400 -0.200 0.000 0.840 300 E CB -0.081 29.622 29.700 0.006 0.000 0.772 300 E HN 0.467 nan 8.360 nan 0.000 0.491 301 R N -0.482 119.900 120.500 -0.196 0.000 2.276 301 R HA -0.076 4.264 4.340 -0.000 0.000 0.203 301 R C 0.230 176.214 176.300 -0.528 0.000 1.017 301 R CA 0.676 56.532 56.100 -0.406 0.000 1.010 301 R CB 0.141 30.093 30.300 -0.580 0.000 0.900 301 R HN 0.207 nan 8.270 nan 0.000 0.469 302 Y N -0.183 120.141 120.300 0.039 0.000 2.751 302 Y HA 0.218 4.768 4.550 0.000 0.000 0.289 302 Y C 1.016 176.961 175.900 0.074 0.000 1.110 302 Y CA -0.454 57.713 58.100 0.111 0.000 1.251 302 Y CB 0.282 38.867 38.460 0.209 0.000 1.178 302 Y HN -0.046 nan 8.280 nan 0.000 0.540 303 L N -0.395 120.722 121.223 -0.176 0.000 2.131 303 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 303 L C 2.205 178.997 176.870 -0.131 0.000 1.092 303 L CA 1.815 56.354 54.840 -0.502 0.000 0.759 303 L CB -0.336 41.444 42.059 -0.464 0.000 0.903 303 L HN 0.387 nan 8.230 nan 0.000 0.435 304 S N -1.878 113.818 115.700 -0.007 0.000 2.425 304 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 304 S C 1.264 175.931 174.600 0.110 0.000 1.024 304 S CA 0.434 58.658 58.200 0.040 0.000 0.951 304 S CB -0.931 62.283 63.200 0.022 0.000 0.796 304 S HN 0.554 nan 8.310 nan 0.000 0.498 305 T N 1.005 115.666 114.554 0.178 0.000 2.663 305 T HA 0.197 4.547 4.350 -0.000 0.000 0.325 305 T C 1.595 176.392 174.700 0.162 0.000 1.059 305 T CA 0.063 62.267 62.100 0.173 0.000 1.039 305 T CB 0.452 69.446 68.868 0.211 0.000 0.996 305 T HN 0.611 nan 8.240 nan 0.000 0.539 306 V N -0.226 119.736 119.914 0.081 0.000 2.867 306 V HA -0.037 4.083 4.120 -0.000 0.000 0.260 306 V C 2.219 178.309 176.094 -0.007 0.000 1.099 306 V CA 1.583 63.904 62.300 0.035 0.000 1.122 306 V CB -1.414 30.407 31.823 -0.003 0.000 0.708 306 V HN 0.770 nan 8.190 nan 0.000 0.490 307 L N -0.125 121.081 121.223 -0.028 0.000 2.187 307 L HA 0.075 4.415 4.340 -0.000 0.000 0.213 307 L C 1.653 178.245 176.870 -0.462 0.000 1.100 307 L CA 1.997 56.676 54.840 -0.269 0.000 0.765 307 L CB -0.566 41.275 42.059 -0.363 0.000 0.904 307 L HN 0.401 nan 8.230 nan 0.000 0.437 308 F N -1.767 118.175 119.950 -0.013 0.000 2.735 308 F HA 0.220 4.747 4.527 0.000 0.000 0.308 308 F C 1.647 177.442 175.800 -0.008 0.000 1.112 308 F CA -0.580 57.412 58.000 -0.012 0.000 1.235 308 F CB -0.286 38.710 39.000 -0.006 0.000 1.027 308 F HN -0.054 nan 8.300 nan 0.000 0.528 309 D N 1.268 121.737 120.400 0.115 0.000 2.133 309 D HA -0.238 4.402 4.640 -0.000 0.000 0.192 309 D C 2.340 178.675 176.300 0.057 0.000 1.001 309 D CA 1.710 55.755 54.000 0.074 0.000 0.844 309 D CB -0.223 40.599 40.800 0.035 0.000 0.944 309 D HN 0.303 nan 8.370 nan 0.000 0.447 310 A N 0.726 123.567 122.820 0.035 0.000 1.828 310 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 310 A C 2.435 180.047 177.584 0.046 0.000 1.203 310 A CA 3.350 55.402 52.037 0.025 0.000 0.614 310 A CB -1.366 17.634 19.000 0.000 0.000 0.844 310 A HN 0.394 nan 8.150 nan 0.000 0.445 311 T N -1.804 112.791 114.554 0.069 0.000 2.803 311 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 311 T C 1.949 176.700 174.700 0.086 0.000 1.052 311 T CA 1.636 63.788 62.100 0.087 0.000 1.136 311 T CB -0.382 68.570 68.868 0.139 0.000 0.864 311 T HN 0.529 nan 8.240 nan 0.000 0.467 312 R N 2.212 122.775 120.500 0.106 0.000 2.066 312 R HA -0.107 4.232 4.340 -0.000 0.000 0.232 312 R C 2.622 178.949 176.300 0.045 0.000 1.131 312 R CA 1.842 57.986 56.100 0.072 0.000 0.955 312 R CB -0.247 30.104 30.300 0.086 0.000 0.851 312 R HN 0.697 nan 8.270 nan 0.000 0.432 313 K N 0.207 120.632 120.400 0.042 0.000 2.097 313 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 313 K C 1.961 178.575 176.600 0.024 0.000 1.049 313 K CA 1.852 58.155 56.287 0.028 0.000 0.933 313 K CB -0.346 32.168 32.500 0.023 0.000 0.717 313 K HN 0.321 nan 8.250 nan 0.000 0.442 314 E N 1.099 121.316 120.200 0.028 0.000 2.077 314 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 314 E C 1.997 178.612 176.600 0.025 0.000 0.989 314 E CA 1.175 57.589 56.400 0.024 0.000 0.800 314 E CB -0.169 29.547 29.700 0.027 0.000 0.746 314 E HN 0.472 nan 8.360 nan 0.000 0.452 315 A N 0.938 123.775 122.820 0.028 0.000 1.930 315 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 315 A C 1.863 179.460 177.584 0.021 0.000 1.175 315 A CA 1.540 53.592 52.037 0.025 0.000 0.627 315 A CB -0.372 18.641 19.000 0.021 0.000 0.815 315 A HN 0.363 nan 8.150 nan 0.000 0.443 316 E N -0.290 119.921 120.200 0.019 0.000 2.158 316 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 316 E C 2.044 178.654 176.600 0.017 0.000 0.982 316 E CA 0.672 57.082 56.400 0.017 0.000 0.823 316 E CB -0.191 29.518 29.700 0.015 0.000 0.766 316 E HN 0.581 nan 8.360 nan 0.000 0.468 317 A N 1.913 124.742 122.820 0.015 0.000 2.167 317 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 317 A C 1.410 178.999 177.584 0.009 0.000 1.151 317 A CA 0.142 52.185 52.037 0.010 0.000 0.735 317 A CB -0.631 18.374 19.000 0.008 0.000 0.802 317 A HN 0.274 nan 8.150 nan 0.000 0.467 318 M N 0.945 120.554 119.600 0.016 0.000 2.185 318 M HA 0.461 4.941 4.480 -0.000 0.000 0.357 318 M C -0.036 176.280 176.300 0.026 0.000 1.260 318 M CA -0.087 55.224 55.300 0.018 0.000 1.124 318 M CB 0.529 33.144 32.600 0.025 0.000 1.600 318 M HN 0.194 nan 8.290 nan 0.000 0.467 319 T N 0.502 115.061 114.554 0.009 0.000 2.923 319 T HA 0.675 5.025 4.350 -0.000 0.000 0.281 319 T C -0.250 174.475 174.700 0.041 0.000 0.995 319 T CA -0.850 61.251 62.100 0.002 0.000 0.985 319 T CB 1.108 69.922 68.868 -0.089 0.000 1.114 319 T HN 0.616 nan 8.240 nan 0.000 0.548 320 F N -0.240 119.711 119.950 0.002 0.000 2.375 320 F HA 0.649 5.176 4.527 0.000 0.000 0.333 320 F C 0.152 175.954 175.800 0.002 0.000 1.104 320 F CA -1.388 56.613 58.000 0.002 0.000 1.149 320 F CB 0.558 39.559 39.000 0.001 0.000 1.190 320 F HN 0.815 nan 8.300 nan 0.000 0.533 321 E N 2.818 123.191 120.200 0.288 0.000 2.197 321 E HA 0.604 4.954 4.350 -0.000 0.000 0.281 321 E C -0.902 175.904 176.600 0.342 0.000 0.995 321 E CA -0.909 55.584 56.400 0.155 0.000 0.808 321 E CB 1.353 31.112 29.700 0.097 0.000 1.093 321 E HN 1.004 nan 8.360 nan 0.000 0.394 322 A N 0.000 122.954 122.820 0.223 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 322 A CA 0.000 52.198 52.037 0.268 0.000 0.836 322 A CB 0.000 19.153 19.000 0.256 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486