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 2ay4_1_A DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF RADPRQGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.305 176.300 0.008 0.000 1.140 5 M CA 0.000 55.304 55.300 0.007 0.000 0.988 5 M CB 0.000 32.605 32.600 0.007 0.000 1.302 6 L N 1.149 122.377 121.223 0.009 0.000 2.549 6 L HA 0.001 4.341 4.340 -0.000 0.000 0.230 6 L C 1.996 178.871 176.870 0.009 0.000 1.162 6 L CA 1.204 56.050 54.840 0.010 0.000 0.834 6 L CB -0.943 41.122 42.059 0.010 0.000 0.947 6 L HN 0.631 nan 8.230 nan 0.000 0.452 7 G N -0.065 108.740 108.800 0.007 0.000 2.484 7 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 7 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 7 G C 1.321 176.225 174.900 0.007 0.000 1.130 7 G CA 0.161 45.264 45.100 0.007 0.000 0.784 7 G HN 0.359 nan 8.290 nan 0.000 0.543 8 N N 0.188 118.893 118.700 0.008 0.000 2.331 8 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 8 N C 0.576 176.093 175.510 0.011 0.000 1.019 8 N CA -0.045 53.010 53.050 0.008 0.000 0.881 8 N CB -0.292 38.200 38.487 0.008 0.000 0.972 8 N HN 0.126 nan 8.380 nan 0.000 0.435 9 L N 1.995 123.226 121.223 0.013 0.000 2.706 9 L HA -0.129 4.211 4.340 -0.000 0.000 0.282 9 L C 0.590 177.469 176.870 0.014 0.000 1.219 9 L CA 0.826 55.675 54.840 0.016 0.000 0.935 9 L CB -0.309 41.760 42.059 0.015 0.000 1.204 9 L HN -0.001 nan 8.230 nan 0.000 0.491 10 K N 6.383 126.794 120.400 0.018 0.000 2.297 10 K HA 0.248 4.568 4.320 -0.000 0.000 0.286 10 K C -1.974 174.635 176.600 0.015 0.000 1.053 10 K CA -1.570 54.727 56.287 0.015 0.000 0.940 10 K CB 0.310 32.821 32.500 0.018 0.000 1.019 10 K HN 0.431 nan 8.250 nan 0.000 0.475 11 P HA -0.090 nan 4.420 nan 0.000 0.261 11 P C -0.899 176.405 177.300 0.007 0.000 1.183 11 P CA 0.178 63.282 63.100 0.007 0.000 0.761 11 P CB 0.653 32.356 31.700 0.004 0.000 0.785 12 Q N 1.472 121.274 119.800 0.003 0.000 2.241 12 Q HA 0.496 4.836 4.340 -0.000 0.000 0.254 12 Q C 0.149 176.144 176.000 -0.009 0.000 0.917 12 Q CA -0.648 55.155 55.803 -0.001 0.000 0.919 12 Q CB 2.047 30.782 28.738 -0.005 0.000 1.237 12 Q HN 0.553 nan 8.270 nan 0.000 0.434 13 A N 4.410 127.222 122.820 -0.012 0.000 2.498 13 A HA 0.417 4.737 4.320 -0.000 0.000 0.239 13 A C -1.708 175.861 177.584 -0.025 0.000 1.068 13 A CA -0.668 51.358 52.037 -0.017 0.000 0.766 13 A CB -0.594 18.395 19.000 -0.019 0.000 1.003 13 A HN 0.481 nan 8.150 nan 0.000 0.497 14 P HA 0.201 nan 4.420 nan 0.000 0.274 14 P C -0.177 177.101 177.300 -0.036 0.000 1.264 14 P CA -0.246 62.840 63.100 -0.025 0.000 0.795 14 P CB 0.353 32.044 31.700 -0.016 0.000 1.064 15 D N -0.814 119.564 120.400 -0.036 0.000 2.371 15 D HA -0.075 4.565 4.640 -0.000 0.000 0.221 15 D C 1.200 177.473 176.300 -0.044 0.000 0.986 15 D CA 0.658 54.629 54.000 -0.047 0.000 0.899 15 D CB -0.061 40.715 40.800 -0.039 0.000 0.902 15 D HN 0.324 nan 8.370 nan 0.000 0.530 16 K N -0.790 119.593 120.400 -0.030 0.000 5.503 16 K HA -0.297 4.023 4.320 -0.000 0.000 0.447 16 K C 1.250 177.843 176.600 -0.011 0.000 0.396 16 K CA 1.589 57.863 56.287 -0.021 0.000 1.904 16 K CB -1.769 30.711 32.500 -0.034 0.000 0.786 16 K HN 0.241 nan 8.250 nan 0.000 0.639 17 I N 1.028 121.587 120.570 -0.018 0.000 2.143 17 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 17 I C 2.072 178.189 176.117 -0.000 0.000 1.068 17 I CA 1.855 63.150 61.300 -0.010 0.000 1.326 17 I CB -0.451 37.543 38.000 -0.010 0.000 1.028 17 I HN 0.204 nan 8.210 nan 0.000 0.412 18 L N 0.675 121.898 121.223 -0.001 0.000 2.012 18 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 18 L C 2.922 179.802 176.870 0.017 0.000 1.073 18 L CA 2.405 57.249 54.840 0.006 0.000 0.748 18 L CB -1.890 40.170 42.059 0.002 0.000 0.891 18 L HN 0.308 nan 8.230 nan 0.000 0.431 19 A N -0.446 122.385 122.820 0.018 0.000 1.940 19 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 19 A C 2.283 179.900 177.584 0.055 0.000 1.176 19 A CA 1.397 53.454 52.037 0.032 0.000 0.631 19 A CB -0.553 18.463 19.000 0.027 0.000 0.814 19 A HN 0.303 nan 8.150 nan 0.000 0.446 20 L N -0.739 120.515 121.223 0.052 0.000 1.989 20 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 20 L C 2.796 179.712 176.870 0.078 0.000 1.071 20 L CA 2.112 56.999 54.840 0.079 0.000 0.749 20 L CB -0.687 41.400 42.059 0.045 0.000 0.890 20 L HN 0.403 nan 8.230 nan 0.000 0.431 21 M N -1.491 118.133 119.600 0.041 0.000 2.213 21 M HA -0.097 4.382 4.480 -0.000 0.000 0.263 21 M C 2.229 178.570 176.300 0.069 0.000 1.062 21 M CA 1.518 56.848 55.300 0.049 0.000 1.105 21 M CB -0.974 31.640 32.600 0.024 0.000 1.385 21 M HN 0.398 nan 8.290 nan 0.000 0.417 22 G N 0.443 109.275 108.800 0.053 0.000 2.418 22 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 22 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 22 G C 1.374 176.304 174.900 0.051 0.000 1.158 22 G CA 0.662 45.788 45.100 0.043 0.000 0.771 22 G HN 0.472 nan 8.290 nan 0.000 0.545 23 E N -0.375 119.880 120.200 0.092 0.000 2.017 23 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 23 E C 2.127 178.746 176.600 0.031 0.000 0.997 23 E CA 0.892 57.377 56.400 0.141 0.000 0.804 23 E CB -0.296 29.591 29.700 0.311 0.000 0.757 23 E HN 0.362 nan 8.360 nan 0.000 0.448 24 F N 2.048 121.815 119.950 -0.306 0.000 2.043 24 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 24 F C 2.376 177.998 175.800 -0.297 0.000 1.118 24 F CA 1.845 59.473 58.000 -0.620 0.000 1.202 24 F CB -0.149 38.517 39.000 -0.558 0.000 0.965 24 F HN -0.162 nan 8.300 nan 0.000 0.482 25 R N -0.077 120.355 120.500 -0.114 0.000 2.127 25 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 25 R C 2.298 178.503 176.300 -0.158 0.000 1.134 25 R CA 1.221 57.235 56.100 -0.143 0.000 0.975 25 R CB -0.851 29.437 30.300 -0.020 0.000 0.865 25 R HN 0.417 nan 8.270 nan 0.000 0.447 26 A N 1.043 123.799 122.820 -0.107 0.000 2.066 26 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 26 A C 0.672 178.200 177.584 -0.093 0.000 1.157 26 A CA 0.336 52.331 52.037 -0.071 0.000 0.670 26 A CB -0.146 18.843 19.000 -0.019 0.000 0.804 26 A HN 0.119 nan 8.150 nan 0.000 0.453 27 D N 0.729 121.036 120.400 -0.155 0.000 2.412 27 D HA 0.094 4.734 4.640 -0.000 0.000 0.257 27 D C -1.682 174.520 176.300 -0.164 0.000 1.217 27 D CA -1.568 52.350 54.000 -0.137 0.000 0.897 27 D CB 1.001 41.689 40.800 -0.187 0.000 1.132 27 D HN 0.199 nan 8.370 nan 0.000 0.493 28 P HA 0.042 nan 4.420 nan 0.000 0.255 28 P C -0.094 177.160 177.300 -0.076 0.000 1.357 28 P CA -0.044 63.007 63.100 -0.083 0.000 0.839 28 P CB 0.209 31.879 31.700 -0.050 0.000 1.356 29 R N 0.623 121.070 120.500 -0.088 0.000 2.267 29 R HA 0.134 4.474 4.340 -0.000 0.000 0.319 29 R C 1.292 177.549 176.300 -0.071 0.000 1.067 29 R CA -0.275 55.791 56.100 -0.058 0.000 0.936 29 R CB 0.646 30.936 30.300 -0.017 0.000 1.006 29 R HN -0.034 nan 8.270 nan 0.000 0.452 30 Q N 1.388 121.163 119.800 -0.043 0.000 2.062 30 Q HA -0.131 4.209 4.340 -0.000 0.000 0.209 30 Q C 1.335 177.324 176.000 -0.018 0.000 0.996 30 Q CA 1.995 57.779 55.803 -0.033 0.000 0.859 30 Q CB -0.036 28.691 28.738 -0.017 0.000 0.920 30 Q HN 0.832 nan 8.270 nan 0.000 0.415 31 G N 0.986 109.790 108.800 0.007 0.000 4.084 31 G HA2 0.228 4.188 3.960 -0.000 0.000 0.293 31 G HA3 0.228 4.188 3.960 -0.000 0.000 0.293 31 G C -0.743 174.204 174.900 0.079 0.000 1.303 31 G CA -0.607 44.517 45.100 0.040 0.000 1.289 31 G HN 0.212 nan 8.290 nan 0.000 0.609 32 K N 0.183 120.615 120.400 0.053 0.000 2.218 32 K HA 0.587 4.907 4.320 -0.000 0.000 0.276 32 K C -0.667 176.133 176.600 0.333 0.000 1.022 32 K CA -0.416 55.956 56.287 0.142 0.000 0.946 32 K CB 1.624 34.034 32.500 -0.149 0.000 1.000 32 K HN 0.054 nan 8.250 nan 0.000 0.468 33 I N 1.413 122.256 120.570 0.454 0.000 2.569 33 I HA 0.158 4.328 4.170 -0.000 0.000 0.296 33 I C -1.069 175.186 176.117 0.231 0.000 1.028 33 I CA -0.953 60.542 61.300 0.325 0.000 1.082 33 I CB 2.083 40.194 38.000 0.185 0.000 1.264 33 I HN 0.724 nan 8.210 nan 0.000 0.429 34 D N 5.704 126.016 120.400 -0.146 0.000 2.461 34 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 34 D C -0.232 175.961 176.300 -0.179 0.000 1.094 34 D CA -0.286 53.455 54.000 -0.433 0.000 0.868 34 D CB 1.157 41.279 40.800 -1.131 0.000 1.062 34 D HN 0.181 nan 8.370 nan 0.000 0.530 35 L N 3.150 124.344 121.223 -0.048 0.000 2.700 35 L HA 0.403 4.743 4.340 -0.000 0.000 0.234 35 L C 1.976 178.864 176.870 0.030 0.000 1.156 35 L CA 0.231 55.075 54.840 0.007 0.000 0.946 35 L CB 0.196 42.282 42.059 0.045 0.000 1.216 35 L HN 0.587 nan 8.230 nan 0.000 0.493 36 G N -0.603 108.187 108.800 -0.017 0.000 2.939 36 G HA2 0.118 4.078 3.960 -0.000 0.000 0.210 36 G HA3 0.118 4.078 3.960 -0.000 0.000 0.210 36 G C 0.669 175.571 174.900 0.004 0.000 1.160 36 G CA 0.300 45.400 45.100 -0.001 0.000 0.770 36 G HN 0.189 nan 8.290 nan 0.000 0.543 37 V N -1.162 118.743 119.914 -0.015 0.000 2.928 37 V HA 0.480 4.600 4.120 -0.000 0.000 0.307 37 V C 1.279 177.467 176.094 0.156 0.000 1.105 37 V CA 0.412 62.718 62.300 0.010 0.000 1.223 37 V CB 1.029 32.829 31.823 -0.039 0.000 0.930 37 V HN 0.076 nan 8.190 nan 0.000 0.499 38 G N 2.420 111.316 108.800 0.161 0.000 3.453 38 G HA2 0.490 4.450 3.960 -0.000 0.000 0.263 38 G HA3 0.490 4.450 3.960 -0.000 0.000 0.263 38 G C 0.117 175.213 174.900 0.327 0.000 1.060 38 G CA 0.527 45.842 45.100 0.358 0.000 0.793 38 G HN 1.331 nan 8.290 nan 0.000 0.532 39 V N -3.375 116.618 119.914 0.132 0.000 3.126 39 V HA 0.717 4.837 4.120 -0.000 0.000 0.314 39 V C -0.597 175.553 176.094 0.092 0.000 1.138 39 V CA -2.092 60.240 62.300 0.054 0.000 1.034 39 V CB 1.527 33.171 31.823 -0.298 0.000 1.075 39 V HN 0.107 nan 8.190 nan 0.000 0.442 40 Y N 1.706 122.064 120.300 0.097 0.000 2.359 40 Y HA 0.578 5.128 4.550 -0.000 0.000 0.330 40 Y C 0.109 176.059 175.900 0.084 0.000 1.143 40 Y CA -0.041 58.124 58.100 0.109 0.000 1.318 40 Y CB 0.731 39.335 38.460 0.240 0.000 1.234 40 Y HN 0.706 nan 8.280 nan 0.000 0.522 41 K N 5.788 125.705 120.400 -0.804 0.000 2.443 41 K HA 0.193 4.513 4.320 -0.000 0.000 0.252 41 K C -1.075 175.015 176.600 -0.849 0.000 0.933 41 K CA -0.917 55.003 56.287 -0.613 0.000 0.792 41 K CB 1.733 34.049 32.500 -0.308 0.000 1.185 41 K HN 0.817 nan 8.250 nan 0.000 0.425 42 D N 1.086 121.178 120.400 -0.513 0.000 2.440 42 D HA 0.125 4.765 4.640 -0.000 0.000 0.269 42 D C 1.152 177.378 176.300 -0.123 0.000 1.249 42 D CA -0.338 53.520 54.000 -0.237 0.000 1.055 42 D CB 0.220 41.044 40.800 0.040 0.000 1.104 42 D HN 0.393 nan 8.370 nan 0.000 0.561 43 A N -0.646 122.160 122.820 -0.023 0.000 1.958 43 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 43 A C 1.927 179.493 177.584 -0.030 0.000 1.178 43 A CA 2.861 54.890 52.037 -0.014 0.000 0.642 43 A CB -1.527 17.486 19.000 0.020 0.000 0.816 43 A HN 0.764 nan 8.150 nan 0.000 0.453 44 T N -4.112 110.436 114.554 -0.011 0.000 3.188 44 T HA 0.427 4.777 4.350 -0.000 0.000 0.250 44 T C 1.155 175.685 174.700 -0.283 0.000 1.077 44 T CA 0.907 62.983 62.100 -0.039 0.000 0.967 44 T CB -0.218 68.738 68.868 0.146 0.000 1.006 44 T HN 1.793 nan 8.240 nan 0.000 0.552 45 G N 1.097 109.743 108.800 -0.257 0.000 2.176 45 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 45 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 45 G C -0.268 174.362 174.900 -0.450 0.000 1.024 45 G CA 0.121 45.019 45.100 -0.337 0.000 0.755 45 G HN 0.792 nan 8.290 nan 0.000 0.507 46 H N -1.009 118.019 119.070 -0.069 0.000 2.621 46 H HA 0.660 5.216 4.556 -0.000 0.000 0.360 46 H C -0.115 175.188 175.328 -0.042 0.000 1.163 46 H CA -0.293 55.731 56.048 -0.039 0.000 1.194 46 H CB 1.738 31.499 29.762 -0.001 0.000 1.649 46 H HN 0.067 nan 8.280 nan 0.000 0.532 47 T N 4.707 119.350 114.554 0.148 0.000 3.355 47 T HA 0.181 4.531 4.350 -0.000 0.000 0.376 47 T C -2.112 172.722 174.700 0.224 0.000 1.683 47 T CA -1.264 60.935 62.100 0.165 0.000 1.269 47 T CB -0.137 68.778 68.868 0.078 0.000 1.158 47 T HN 0.450 nan 8.240 nan 0.000 0.703 48 P HA 0.265 nan 4.420 nan 0.000 0.271 48 P C -0.352 177.078 177.300 0.218 0.000 1.233 48 P CA -0.455 62.760 63.100 0.191 0.000 0.789 48 P CB 1.143 32.948 31.700 0.174 0.000 0.951 49 I N 1.380 122.054 120.570 0.172 0.000 2.342 49 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 49 I C 1.201 177.423 176.117 0.175 0.000 1.010 49 I CA -0.705 60.710 61.300 0.191 0.000 1.308 49 I CB 0.630 38.744 38.000 0.190 0.000 1.400 49 I HN 0.199 nan 8.210 nan 0.000 0.488 50 M N 5.553 125.269 119.600 0.194 0.000 2.252 50 M HA 0.126 4.606 4.480 -0.000 0.000 0.333 50 M C 1.387 177.790 176.300 0.171 0.000 1.111 50 M CA 0.268 55.675 55.300 0.178 0.000 1.140 50 M CB 0.402 33.135 32.600 0.220 0.000 1.538 50 M HN 0.553 nan 8.290 nan 0.000 0.448 51 R N 1.775 122.356 120.500 0.134 0.000 2.094 51 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 51 R C 2.190 178.583 176.300 0.154 0.000 1.137 51 R CA 1.932 58.104 56.100 0.121 0.000 0.943 51 R CB -0.755 29.593 30.300 0.080 0.000 0.850 51 R HN 0.890 nan 8.270 nan 0.000 0.433 52 A N 0.806 123.725 122.820 0.165 0.000 1.940 52 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 52 A C 2.421 180.083 177.584 0.131 0.000 1.176 52 A CA 1.495 53.625 52.037 0.155 0.000 0.631 52 A CB -0.500 18.624 19.000 0.207 0.000 0.814 52 A HN 0.138 nan 8.150 nan 0.000 0.446 53 V N -0.444 119.565 119.914 0.159 0.000 2.307 53 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 53 V C 2.530 178.689 176.094 0.108 0.000 1.045 53 V CA 2.090 64.461 62.300 0.119 0.000 1.024 53 V CB -0.981 30.936 31.823 0.156 0.000 0.651 53 V HN 0.793 nan 8.190 nan 0.000 0.449 54 H N 0.358 119.469 119.070 0.069 0.000 2.457 54 H HA -0.070 4.486 4.556 -0.000 0.000 0.294 54 H C 2.195 177.550 175.328 0.045 0.000 1.064 54 H CA 1.622 57.706 56.048 0.060 0.000 1.330 54 H CB 0.205 30.003 29.762 0.061 0.000 1.395 54 H HN 0.406 nan 8.280 nan 0.000 0.541 55 A N 0.869 123.778 122.820 0.148 0.000 1.897 55 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 55 A C 2.705 180.294 177.584 0.009 0.000 1.181 55 A CA 1.365 53.456 52.037 0.089 0.000 0.620 55 A CB -0.898 18.160 19.000 0.096 0.000 0.821 55 A HN 0.499 nan 8.150 nan 0.000 0.443 56 A N -0.165 122.652 122.820 -0.006 0.000 1.933 56 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 56 A C 1.918 179.455 177.584 -0.080 0.000 1.175 56 A CA 1.649 53.655 52.037 -0.051 0.000 0.628 56 A CB -0.513 18.439 19.000 -0.081 0.000 0.814 56 A HN 0.623 nan 8.150 nan 0.000 0.444 57 E N -0.529 119.614 120.200 -0.095 0.000 2.150 57 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 57 E C 2.282 178.830 176.600 -0.086 0.000 0.985 57 E CA 1.199 57.548 56.400 -0.085 0.000 0.814 57 E CB -0.137 29.516 29.700 -0.078 0.000 0.752 57 E HN 0.742 nan 8.360 nan 0.000 0.466 58 Q N 0.209 119.933 119.800 -0.127 0.000 2.046 58 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 58 Q C 2.251 178.231 176.000 -0.033 0.000 0.975 58 Q CA 0.896 56.649 55.803 -0.084 0.000 0.836 58 Q CB -0.107 28.598 28.738 -0.056 0.000 0.896 58 Q HN 0.100 nan 8.270 nan 0.000 0.428 59 R N 0.425 120.910 120.500 -0.026 0.000 2.081 59 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 59 R C 2.197 178.492 176.300 -0.008 0.000 1.131 59 R CA 1.414 57.507 56.100 -0.012 0.000 0.960 59 R CB -0.036 30.257 30.300 -0.012 0.000 0.856 59 R HN 0.258 nan 8.270 nan 0.000 0.436 60 M N -0.079 119.513 119.600 -0.013 0.000 2.117 60 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 60 M C 2.144 178.462 176.300 0.029 0.000 1.065 60 M CA 1.126 56.434 55.300 0.012 0.000 1.114 60 M CB -0.267 32.339 32.600 0.009 0.000 1.361 60 M HN 0.167 nan 8.290 nan 0.000 0.408 61 L N 0.699 121.935 121.223 0.021 0.000 2.127 61 L HA -0.189 4.150 4.340 -0.000 0.000 0.211 61 L C 1.939 178.812 176.870 0.005 0.000 1.089 61 L CA 1.960 56.809 54.840 0.015 0.000 0.757 61 L CB -0.423 41.637 42.059 0.001 0.000 0.899 61 L HN 0.291 nan 8.230 nan 0.000 0.434 62 E N -1.812 118.390 120.200 0.003 0.000 2.250 62 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 62 E C 1.765 178.366 176.600 0.002 0.000 0.986 62 E CA 1.158 57.559 56.400 0.001 0.000 0.849 62 E CB 0.054 29.755 29.700 0.002 0.000 0.797 62 E HN 0.668 nan 8.360 nan 0.000 0.482 63 T N -1.773 112.785 114.554 0.006 0.000 3.037 63 T HA 0.075 4.425 4.350 -0.000 0.000 0.252 63 T C 0.948 175.652 174.700 0.008 0.000 1.073 63 T CA -0.150 61.954 62.100 0.007 0.000 1.091 63 T CB 0.276 69.150 68.868 0.010 0.000 0.935 63 T HN -0.174 nan 8.240 nan 0.000 0.488 67 T N 0.335 114.829 114.554 -0.100 0.000 2.841 67 T HA 0.650 5.000 4.350 -0.000 0.000 0.296 67 T C -1.544 173.031 174.700 -0.207 0.000 1.166 67 T CA -0.610 61.408 62.100 -0.136 0.000 1.007 67 T CB 2.171 70.963 68.868 -0.126 0.000 1.253 67 T HN 0.132 nan 8.240 nan 0.000 0.511 68 K N 1.645 121.901 120.400 -0.241 0.000 2.706 68 K HA 0.236 4.556 4.320 -0.000 0.000 0.203 68 K C 0.042 176.420 176.600 -0.371 0.000 1.102 68 K CA -0.320 55.770 56.287 -0.328 0.000 1.058 68 K CB 0.777 33.114 32.500 -0.271 0.000 0.779 68 K HN 0.660 nan 8.250 nan 0.000 0.483 69 T N 0.545 114.902 114.554 -0.327 0.000 2.680 69 T HA 0.012 4.362 4.350 -0.000 0.000 0.314 69 T C 0.264 174.722 174.700 -0.404 0.000 1.045 69 T CA 0.147 62.027 62.100 -0.366 0.000 1.025 69 T CB 0.246 68.985 68.868 -0.214 0.000 1.000 69 T HN 0.001 nan 8.240 nan 0.000 0.535 70 Y N 0.818 120.920 120.300 -0.332 0.000 2.650 70 Y HA 0.372 4.922 4.550 -0.000 0.000 0.331 70 Y C 0.938 176.628 175.900 -0.350 0.000 1.165 70 Y CA -0.346 57.423 58.100 -0.551 0.000 1.473 70 Y CB -0.589 37.430 38.460 -0.736 0.000 1.224 70 Y HN 0.790 nan 8.280 nan 0.000 0.533 71 A N 3.262 126.007 122.820 -0.124 0.000 3.337 71 A HA 0.703 5.023 4.320 -0.000 0.000 0.173 71 A C 0.830 178.552 177.584 0.230 0.000 1.986 71 A CA -0.080 51.989 52.037 0.053 0.000 0.954 71 A CB -0.701 18.363 19.000 0.107 0.000 1.899 71 A HN 0.798 nan 8.150 nan 0.000 0.732 72 G N -1.238 107.729 108.800 0.279 0.000 2.370 72 G HA2 0.428 4.388 3.960 -0.000 0.000 0.272 72 G HA3 0.428 4.388 3.960 -0.000 0.000 0.272 72 G C 0.471 175.599 174.900 0.381 0.000 1.208 72 G CA -0.211 45.070 45.100 0.301 0.000 0.856 72 G HN 0.635 nan 8.290 nan 0.000 0.500 73 L N 2.562 123.944 121.223 0.266 0.000 2.046 73 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 73 L C 2.553 179.460 176.870 0.062 0.000 1.077 73 L CA 2.081 56.926 54.840 0.009 0.000 0.747 73 L CB 0.016 41.968 42.059 -0.179 0.000 0.896 73 L HN 0.451 nan 8.230 nan 0.000 0.432 74 S N -0.457 115.299 115.700 0.092 0.000 2.575 74 S HA 0.508 4.977 4.470 -0.000 0.000 0.215 74 S C 0.570 175.256 174.600 0.144 0.000 0.966 74 S CA 0.380 58.639 58.200 0.099 0.000 0.911 74 S CB -0.170 63.076 63.200 0.076 0.000 0.780 74 S HN 0.813 nan 8.310 nan 0.000 0.514 75 G N 1.181 110.084 108.800 0.173 0.000 2.434 75 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.671 75 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.671 75 G C -1.474 173.532 174.900 0.177 0.000 1.280 75 G CA -1.029 44.181 45.100 0.184 0.000 0.975 75 G HN 0.113 nan 8.290 nan 0.000 0.510 76 E N 0.592 120.894 120.200 0.170 0.000 2.266 76 E HA 0.589 4.939 4.350 -0.000 0.000 0.277 76 E C -1.317 175.368 176.600 0.142 0.000 1.018 76 E CA -1.963 54.526 56.400 0.148 0.000 0.840 76 E CB 1.496 31.261 29.700 0.109 0.000 1.082 76 E HN 0.131 nan 8.360 nan 0.000 0.395 77 P HA -0.216 nan 4.420 nan 0.000 0.215 77 P C 0.944 178.271 177.300 0.045 0.000 1.157 77 P CA 1.320 64.457 63.100 0.063 0.000 0.874 77 P CB 0.303 32.034 31.700 0.051 0.000 0.790 78 E N -1.619 118.611 120.200 0.050 0.000 2.118 78 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 78 E C 1.807 178.426 176.600 0.032 0.000 0.992 78 E CA 0.947 57.363 56.400 0.027 0.000 0.804 78 E CB -0.492 29.222 29.700 0.022 0.000 0.741 78 E HN 0.126 nan 8.360 nan 0.000 0.458 79 F N 1.467 121.360 119.950 -0.094 0.000 2.128 79 F HA -0.087 4.440 4.527 -0.000 0.000 0.295 79 F C 2.210 177.954 175.800 -0.092 0.000 1.100 79 F CA 1.550 59.472 58.000 -0.129 0.000 1.260 79 F CB -0.252 38.651 39.000 -0.162 0.000 1.009 79 F HN -0.003 nan 8.300 nan 0.000 0.476 80 Q N 0.358 120.076 119.800 -0.136 0.000 2.084 80 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 80 Q C 2.328 178.204 176.000 -0.207 0.000 0.978 80 Q CA 1.908 57.586 55.803 -0.208 0.000 0.844 80 Q CB -0.390 28.327 28.738 -0.035 0.000 0.898 80 Q HN 0.398 nan 8.270 nan 0.000 0.426 81 K N 0.782 121.105 120.400 -0.128 0.000 2.025 81 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 81 K C 2.049 178.572 176.600 -0.129 0.000 1.049 81 K CA 1.241 57.469 56.287 -0.100 0.000 0.933 81 K CB -0.157 32.311 32.500 -0.053 0.000 0.714 81 K HN 0.142 nan 8.250 nan 0.000 0.438 82 A N 1.679 124.405 122.820 -0.156 0.000 1.933 82 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 82 A C 2.221 179.684 177.584 -0.201 0.000 1.175 82 A CA 1.472 53.418 52.037 -0.151 0.000 0.628 82 A CB -0.366 18.551 19.000 -0.138 0.000 0.814 82 A HN 0.319 nan 8.150 nan 0.000 0.444 83 M N -0.689 118.694 119.600 -0.361 0.000 2.132 83 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 83 M C 2.359 178.543 176.300 -0.194 0.000 1.065 83 M CA 1.486 56.576 55.300 -0.350 0.000 1.122 83 M CB -1.715 30.506 32.600 -0.631 0.000 1.365 83 M HN 0.487 nan 8.290 nan 0.000 0.411 84 G N 0.070 108.763 108.800 -0.178 0.000 2.440 84 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 84 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 84 G C 1.469 176.326 174.900 -0.071 0.000 1.154 84 G CA 0.779 45.816 45.100 -0.106 0.000 0.767 84 G HN 0.522 nan 8.290 nan 0.000 0.552 85 E N -0.285 119.875 120.200 -0.068 0.000 2.152 85 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 85 E C 2.352 178.940 176.600 -0.020 0.000 0.983 85 E CA 0.021 56.398 56.400 -0.039 0.000 0.818 85 E CB -0.113 29.567 29.700 -0.034 0.000 0.758 85 E HN 0.283 nan 8.360 nan 0.000 0.467 86 L N 0.906 122.116 121.223 -0.021 0.000 2.056 86 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 86 L C 1.966 178.850 176.870 0.023 0.000 1.078 86 L CA 1.615 56.471 54.840 0.027 0.000 0.749 86 L CB -0.181 41.907 42.059 0.048 0.000 0.901 86 L HN 0.189 nan 8.230 nan 0.000 0.433 87 I N -0.759 119.807 120.570 -0.006 0.000 2.494 87 I HA -0.210 3.960 4.170 -0.000 0.000 0.250 87 I C 2.003 178.105 176.117 -0.026 0.000 1.112 87 I CA 0.675 61.969 61.300 -0.010 0.000 1.438 87 I CB 0.100 38.087 38.000 -0.021 0.000 1.111 87 I HN 0.155 nan 8.210 nan 0.000 0.431 88 L N -0.017 121.187 121.223 -0.032 0.000 2.640 88 L HA 0.368 4.708 4.340 -0.000 0.000 0.230 88 L C 1.382 178.234 176.870 -0.029 0.000 1.123 88 L CA 0.082 54.901 54.840 -0.035 0.000 0.900 88 L CB -0.383 41.654 42.059 -0.036 0.000 1.146 88 L HN 0.392 nan 8.230 nan 0.000 0.484 89 G N 1.219 110.005 108.800 -0.022 0.000 2.574 89 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.282 89 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.282 89 G C 0.407 175.296 174.900 -0.018 0.000 1.257 89 G CA 0.403 45.493 45.100 -0.016 0.000 0.956 89 G HN 0.275 nan 8.290 nan 0.000 0.560 90 D N 1.541 121.932 120.400 -0.015 0.000 2.263 90 D HA 0.060 4.699 4.640 -0.000 0.000 0.208 90 D C 1.797 178.088 176.300 -0.016 0.000 0.971 90 D CA 1.465 55.457 54.000 -0.014 0.000 0.867 90 D CB -0.688 40.105 40.800 -0.011 0.000 0.929 90 D HN 0.717 nan 8.370 nan 0.000 0.492 96 K N 3.710 124.100 120.400 -0.016 0.000 2.291 96 K HA 0.362 4.682 4.320 -0.000 0.000 0.242 96 K C 1.001 177.594 176.600 -0.012 0.000 1.098 96 K CA -0.068 56.212 56.287 -0.012 0.000 1.036 96 K CB 0.830 33.325 32.500 -0.010 0.000 1.655 96 K HN 0.687 nan 8.250 nan 0.000 0.432 97 S N 1.459 117.151 115.700 -0.012 0.000 2.380 97 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 97 S C 1.868 176.464 174.600 -0.007 0.000 1.043 97 S CA 1.742 59.936 58.200 -0.011 0.000 1.038 97 S CB -0.130 63.064 63.200 -0.011 0.000 0.872 97 S HN 0.650 nan 8.310 nan 0.000 0.456 98 E N 1.257 121.454 120.200 -0.005 0.000 2.219 98 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 98 E C 1.644 178.242 176.600 -0.002 0.000 0.998 98 E CA 1.743 58.141 56.400 -0.003 0.000 0.818 98 E CB -0.209 29.489 29.700 -0.003 0.000 0.741 98 E HN 0.700 nan 8.360 nan 0.000 0.477 99 T N -3.791 110.761 114.554 -0.004 0.000 3.145 99 T HA 0.255 4.605 4.350 -0.000 0.000 0.281 99 T C 0.106 174.804 174.700 -0.003 0.000 1.003 99 T CA -0.395 61.704 62.100 -0.002 0.000 0.901 99 T CB 0.425 69.292 68.868 -0.002 0.000 1.112 99 T HN -0.138 nan 8.240 nan 0.000 0.535 100 T N 2.881 117.432 114.554 -0.005 0.000 2.758 100 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 100 T C -0.154 174.544 174.700 -0.003 0.000 0.981 100 T CA -0.483 61.613 62.100 -0.007 0.000 0.965 100 T CB 1.207 70.066 68.868 -0.015 0.000 0.927 100 T HN 0.502 nan 8.240 nan 0.000 0.448 101 A N 3.474 126.295 122.820 0.002 0.000 2.305 101 A HA 0.769 5.089 4.320 -0.000 0.000 0.322 101 A C 0.207 177.796 177.584 0.008 0.000 1.187 101 A CA -0.596 51.446 52.037 0.008 0.000 0.825 101 A CB 0.644 19.653 19.000 0.014 0.000 1.164 101 A HN 0.711 nan 8.150 nan 0.000 0.498 102 T N 1.804 116.366 114.554 0.013 0.000 2.893 102 T HA 0.599 4.949 4.350 -0.000 0.000 0.291 102 T C -1.239 173.487 174.700 0.044 0.000 1.028 102 T CA -0.298 61.810 62.100 0.013 0.000 0.995 102 T CB 1.357 70.216 68.868 -0.016 0.000 1.051 102 T HN 0.631 nan 8.240 nan 0.000 0.470 103 L N 2.598 123.858 121.223 0.062 0.000 2.441 103 L HA 0.780 5.120 4.340 -0.000 0.000 0.270 103 L C -0.357 176.599 176.870 0.144 0.000 0.973 103 L CA -0.553 54.345 54.840 0.097 0.000 0.842 103 L CB 1.169 43.279 42.059 0.085 0.000 1.239 103 L HN 0.839 nan 8.230 nan 0.000 0.406 104 A N 3.126 126.061 122.820 0.193 0.000 2.450 104 A HA 0.635 4.955 4.320 -0.000 0.000 0.255 104 A C 0.259 177.953 177.584 0.182 0.000 1.096 104 A CA 0.524 52.712 52.037 0.252 0.000 0.778 104 A CB -0.176 18.954 19.000 0.216 0.000 1.031 104 A HN 0.824 nan 8.150 nan 0.000 0.494 105 T N -1.523 113.125 114.554 0.157 0.000 2.864 105 T HA 0.541 4.891 4.350 -0.000 0.000 0.289 105 T C -0.455 174.273 174.700 0.046 0.000 1.082 105 T CA -0.704 61.480 62.100 0.141 0.000 1.009 105 T CB 1.048 70.006 68.868 0.149 0.000 1.234 105 T HN 0.553 nan 8.240 nan 0.000 0.526 106 V N 2.237 122.157 119.914 0.009 0.000 2.287 106 V HA 0.551 4.671 4.120 -0.000 0.000 0.246 106 V C 1.407 177.503 176.094 0.003 0.000 1.165 106 V CA 0.647 62.904 62.300 -0.072 0.000 1.088 106 V CB -1.107 30.604 31.823 -0.187 0.000 1.242 106 V HN 1.489 nan 8.190 nan 0.000 0.497 107 G N 4.213 113.017 108.800 0.007 0.000 2.877 107 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.279 107 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.279 107 G C 0.846 175.778 174.900 0.053 0.000 1.431 107 G CA -0.188 44.929 45.100 0.028 0.000 0.883 107 G HN 1.005 nan 8.290 nan 0.000 0.547 108 G N -1.589 107.233 108.800 0.038 0.000 2.422 108 G HA2 0.090 4.050 3.960 -0.000 0.000 0.218 108 G HA3 0.090 4.050 3.960 -0.000 0.000 0.218 108 G C 1.831 176.791 174.900 0.100 0.000 1.140 108 G CA 2.261 47.384 45.100 0.038 0.000 0.775 108 G HN 1.189 nan 8.290 nan 0.000 0.545 109 T N 0.960 115.603 114.554 0.147 0.000 2.746 109 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 109 T C 2.500 177.301 174.700 0.169 0.000 1.039 109 T CA 1.360 63.597 62.100 0.229 0.000 1.142 109 T CB -0.441 68.577 68.868 0.251 0.000 0.866 109 T HN 0.337 nan 8.240 nan 0.000 0.444 110 G N 0.987 109.868 108.800 0.135 0.000 2.408 110 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 110 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 110 G C 1.805 176.791 174.900 0.144 0.000 1.150 110 G CA 0.818 46.004 45.100 0.143 0.000 0.776 110 G HN 0.574 nan 8.290 nan 0.000 0.542 111 A N 0.545 123.440 122.820 0.125 0.000 1.933 111 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 111 A C 2.419 180.070 177.584 0.111 0.000 1.175 111 A CA 1.150 53.253 52.037 0.111 0.000 0.628 111 A CB -0.339 18.715 19.000 0.090 0.000 0.814 111 A HN 0.357 nan 8.150 nan 0.000 0.444 112 L N -1.228 120.075 121.223 0.132 0.000 2.027 112 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 112 L C 2.749 179.698 176.870 0.131 0.000 1.074 112 L CA 1.680 56.605 54.840 0.142 0.000 0.745 112 L CB -0.485 41.705 42.059 0.218 0.000 0.898 112 L HN 0.379 nan 8.230 nan 0.000 0.433 113 R N 0.272 120.856 120.500 0.140 0.000 2.096 113 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 113 R C 2.291 178.657 176.300 0.109 0.000 1.139 113 R CA 1.618 57.795 56.100 0.128 0.000 0.952 113 R CB -0.433 29.945 30.300 0.130 0.000 0.854 113 R HN 0.327 nan 8.270 nan 0.000 0.436 114 Q N -0.235 119.628 119.800 0.105 0.000 2.119 114 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 114 Q C 2.104 178.151 176.000 0.078 0.000 0.972 114 Q CA 1.623 57.478 55.803 0.085 0.000 0.847 114 Q CB -0.445 28.346 28.738 0.088 0.000 0.903 114 Q HN 0.473 nan 8.270 nan 0.000 0.433 115 A N 0.861 123.730 122.820 0.081 0.000 1.877 115 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 115 A C 2.106 179.731 177.584 0.069 0.000 1.186 115 A CA 1.174 53.254 52.037 0.070 0.000 0.620 115 A CB -0.485 18.557 19.000 0.069 0.000 0.822 115 A HN 0.246 nan 8.150 nan 0.000 0.443 116 L N 0.111 121.379 121.223 0.076 0.000 2.083 116 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 116 L C 2.479 179.390 176.870 0.068 0.000 1.083 116 L CA 1.677 56.561 54.840 0.073 0.000 0.752 116 L CB -0.922 41.187 42.059 0.083 0.000 0.899 116 L HN 0.379 nan 8.230 nan 0.000 0.433 117 E N -0.746 119.497 120.200 0.072 0.000 2.072 117 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 117 E C 2.243 178.883 176.600 0.066 0.000 0.985 117 E CA 0.880 57.321 56.400 0.068 0.000 0.801 117 E CB -0.399 29.343 29.700 0.070 0.000 0.750 117 E HN 0.286 nan 8.360 nan 0.000 0.452 118 L N 1.098 122.360 121.223 0.065 0.000 2.017 118 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 118 L C 2.263 179.160 176.870 0.046 0.000 1.073 118 L CA 2.080 56.955 54.840 0.058 0.000 0.745 118 L CB -0.700 41.392 42.059 0.056 0.000 0.894 118 L HN 0.040 nan 8.230 nan 0.000 0.432 119 A N -0.491 122.358 122.820 0.048 0.000 1.902 119 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 119 A C 2.548 180.156 177.584 0.039 0.000 1.181 119 A CA 1.783 53.846 52.037 0.044 0.000 0.623 119 A CB -0.706 18.325 19.000 0.051 0.000 0.818 119 A HN 0.505 nan 8.150 nan 0.000 0.443 120 R N -0.808 119.717 120.500 0.041 0.000 2.115 120 R HA -0.047 4.292 4.340 -0.000 0.000 0.230 120 R C 1.996 178.312 176.300 0.027 0.000 1.111 120 R CA 1.542 57.662 56.100 0.033 0.000 0.976 120 R CB -0.294 30.026 30.300 0.034 0.000 0.870 120 R HN 0.568 nan 8.270 nan 0.000 0.445 121 M N -0.298 119.320 119.600 0.030 0.000 2.175 121 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 121 M C 2.360 178.663 176.300 0.005 0.000 1.063 121 M CA 1.704 57.015 55.300 0.018 0.000 1.119 121 M CB -0.133 32.480 32.600 0.022 0.000 1.377 121 M HN 0.259 nan 8.290 nan 0.000 0.415 122 A N -0.070 122.756 122.820 0.011 0.000 1.970 122 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 122 A C 0.835 178.425 177.584 0.010 0.000 1.170 122 A CA 1.151 53.192 52.037 0.007 0.000 0.645 122 A CB -0.198 18.809 19.000 0.012 0.000 0.816 122 A HN 0.499 nan 8.150 nan 0.000 0.447 123 N N -1.504 117.206 118.700 0.017 0.000 2.594 123 N HA 0.338 5.078 4.740 -0.000 0.000 0.280 123 N C -2.754 172.768 175.510 0.020 0.000 1.156 123 N CA -1.730 51.332 53.050 0.019 0.000 0.831 123 N CB 1.523 40.026 38.487 0.027 0.000 1.379 123 N HN -0.225 nan 8.380 nan 0.000 0.536 124 P HA -0.033 nan 4.420 nan 0.000 0.216 124 P C -0.164 177.144 177.300 0.014 0.000 1.150 124 P CA 1.108 64.215 63.100 0.012 0.000 0.837 124 P CB 0.264 31.968 31.700 0.006 0.000 0.786 125 D N -0.536 119.874 120.400 0.017 0.000 2.400 125 D HA 0.040 4.679 4.640 -0.000 0.000 0.243 125 D C 0.888 177.206 176.300 0.031 0.000 1.184 125 D CA -0.061 53.951 54.000 0.020 0.000 0.853 125 D CB -0.165 40.647 40.800 0.020 0.000 0.944 125 D HN 0.138 nan 8.370 nan 0.000 0.501 134 F N 3.751 123.778 119.950 0.128 0.000 2.427 134 F HA 0.789 5.316 4.527 -0.000 0.000 0.346 134 F C 0.296 176.229 175.800 0.221 0.000 1.120 134 F CA -0.656 57.469 58.000 0.208 0.000 1.033 134 F CB 2.004 41.188 39.000 0.305 0.000 1.126 134 F HN 0.446 nan 8.300 nan 0.000 0.462 135 V N 0.210 120.219 119.914 0.158 0.000 2.864 135 V HA 0.781 4.901 4.120 -0.000 0.000 0.314 135 V C -0.099 175.662 176.094 -0.555 0.000 1.073 135 V CA -1.087 61.187 62.300 -0.043 0.000 0.956 135 V CB 1.327 33.151 31.823 0.001 0.000 1.023 135 V HN 0.745 nan 8.190 nan 0.000 0.435 136 S N 1.064 116.359 115.700 -0.676 0.000 2.600 136 S HA 0.380 4.850 4.470 -0.000 0.000 0.265 136 S C -0.315 174.097 174.600 -0.313 0.000 1.325 136 S CA -0.051 57.619 58.200 -0.883 0.000 1.002 136 S CB 0.924 63.816 63.200 -0.514 0.000 0.921 136 S HN 1.092 nan 8.310 nan 0.000 0.554 137 D N 1.802 122.109 120.400 -0.155 0.000 2.461 137 D HA 0.512 5.152 4.640 -0.000 0.000 0.240 137 D C -2.271 174.101 176.300 0.120 0.000 1.094 137 D CA -1.824 52.179 54.000 0.005 0.000 0.868 137 D CB 1.240 42.063 40.800 0.039 0.000 1.062 137 D HN 0.356 nan 8.370 nan 0.000 0.530 138 P HA 0.394 nan 4.420 nan 0.000 0.304 138 P C -0.623 176.721 177.300 0.073 0.000 1.310 138 P CA -0.492 62.634 63.100 0.044 0.000 0.796 138 P CB 2.010 33.716 31.700 0.010 0.000 1.297 139 T N -1.878 112.727 114.554 0.084 0.000 2.787 139 T HA 0.333 4.683 4.350 -0.000 0.000 0.297 139 T C -1.795 173.011 174.700 0.177 0.000 1.221 139 T CA -0.451 61.763 62.100 0.190 0.000 1.006 139 T CB 0.277 69.362 68.868 0.360 0.000 1.328 139 T HN 0.343 nan 8.240 nan 0.000 0.509 140 W N 4.260 125.548 121.300 -0.021 0.000 2.607 140 W HA 0.266 4.926 4.660 -0.000 0.000 0.336 140 W C -2.095 174.307 176.519 -0.195 0.000 1.439 140 W CA -1.589 55.621 57.345 -0.224 0.000 1.346 140 W CB 0.065 29.229 29.460 -0.494 0.000 1.425 140 W HN 0.596 nan 8.180 nan 0.000 0.565 141 P HA -0.323 nan 4.420 nan 0.000 0.218 141 P C 1.052 178.108 177.300 -0.407 0.000 1.154 141 P CA 2.634 65.568 63.100 -0.277 0.000 0.872 141 P CB 0.258 31.794 31.700 -0.273 0.000 0.790 142 N N -2.115 116.060 118.700 -0.876 0.000 2.348 142 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 142 N C 1.497 176.747 175.510 -0.434 0.000 1.019 142 N CA 1.051 53.554 53.050 -0.912 0.000 0.880 142 N CB -0.849 36.508 38.487 -1.883 0.000 0.965 142 N HN 0.465 nan 8.380 nan 0.000 0.437 143 H N -0.598 118.346 119.070 -0.211 0.000 2.270 143 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 143 H C 1.856 177.175 175.328 -0.015 0.000 1.077 143 H CA 1.327 57.382 56.048 0.012 0.000 1.294 143 H CB 0.026 29.857 29.762 0.115 0.000 1.371 143 H HN -0.028 nan 8.280 nan 0.000 0.491 144 V N 0.391 120.370 119.914 0.108 0.000 2.332 144 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 144 V C 2.333 178.440 176.094 0.021 0.000 1.055 144 V CA 1.963 64.291 62.300 0.046 0.000 1.038 144 V CB -0.527 31.304 31.823 0.013 0.000 0.651 144 V HN 0.417 nan 8.190 nan 0.000 0.450 145 S N 0.238 115.920 115.700 -0.030 0.000 2.365 145 S HA -0.207 4.262 4.470 -0.000 0.000 0.225 145 S C 1.883 176.509 174.600 0.042 0.000 1.039 145 S CA 2.041 60.224 58.200 -0.029 0.000 1.033 145 S CB -0.453 62.676 63.200 -0.118 0.000 0.887 145 S HN 0.540 nan 8.310 nan 0.000 0.447 146 I N 1.123 121.716 120.570 0.038 0.000 2.226 146 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 146 I C 2.460 178.682 176.117 0.175 0.000 1.100 146 I CA 1.319 62.686 61.300 0.112 0.000 1.374 146 I CB -0.391 37.670 38.000 0.102 0.000 1.057 146 I HN 0.292 nan 8.210 nan 0.000 0.413 147 M N 0.132 119.801 119.600 0.116 0.000 2.099 147 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 147 M C 2.045 178.387 176.300 0.071 0.000 1.067 147 M CA 1.651 57.003 55.300 0.087 0.000 1.124 147 M CB -0.549 32.086 32.600 0.058 0.000 1.353 147 M HN 0.203 nan 8.290 nan 0.000 0.410 148 N N 0.422 119.165 118.700 0.072 0.000 2.104 148 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 148 N C 1.499 177.053 175.510 0.073 0.000 1.024 148 N CA 1.287 54.369 53.050 0.053 0.000 0.853 148 N CB -0.517 37.999 38.487 0.048 0.000 1.008 148 N HN 0.280 nan 8.380 nan 0.000 0.424 149 F N 1.091 121.035 119.950 -0.010 0.000 2.171 149 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 149 F C 2.121 177.921 175.800 0.000 0.000 1.090 149 F CA 1.204 59.200 58.000 -0.006 0.000 1.293 149 F CB -0.166 38.830 39.000 -0.006 0.000 1.013 149 F HN -0.036 nan 8.300 nan 0.000 0.486 150 M N -0.456 119.110 119.600 -0.057 0.000 2.419 150 M HA 0.148 4.628 4.480 -0.000 0.000 0.264 150 M C 1.443 177.664 176.300 -0.132 0.000 1.082 150 M CA 1.105 56.323 55.300 -0.137 0.000 1.119 150 M CB -0.338 32.276 32.600 0.023 0.000 1.398 150 M HN 0.342 nan 8.290 nan 0.000 0.453 151 G N 1.610 110.359 108.800 -0.085 0.000 2.149 151 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.235 151 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.235 151 G C -0.069 174.809 174.900 -0.037 0.000 1.018 151 G CA -0.274 44.785 45.100 -0.067 0.000 0.728 151 G HN 0.351 nan 8.290 nan 0.000 0.508 155 V N 2.453 122.313 119.914 -0.089 0.000 2.448 155 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 155 V C -0.202 175.781 176.094 -0.185 0.000 1.025 155 V CA -0.332 61.899 62.300 -0.115 0.000 0.859 155 V CB 1.895 33.684 31.823 -0.056 0.000 0.988 155 V HN 0.627 nan 8.190 nan 0.000 0.431 156 Q N 2.100 121.707 119.800 -0.323 0.000 2.377 156 Q HA 0.642 4.982 4.340 -0.000 0.000 0.271 156 Q C -0.727 175.131 176.000 -0.236 0.000 1.077 156 Q CA -0.353 55.202 55.803 -0.414 0.000 0.820 156 Q CB 2.397 30.546 28.738 -0.983 0.000 1.347 156 Q HN 0.785 nan 8.270 nan 0.000 0.444 157 T N 2.445 116.949 114.554 -0.083 0.000 2.925 157 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 157 T C -1.500 173.315 174.700 0.193 0.000 1.021 157 T CA -0.313 61.791 62.100 0.005 0.000 1.042 157 T CB 0.453 69.311 68.868 -0.016 0.000 1.037 157 T HN 0.473 nan 8.240 nan 0.000 0.481 158 Y N -0.502 119.920 120.300 0.203 0.000 2.442 158 Y HA 0.717 5.267 4.550 -0.000 0.000 0.344 158 Y C -0.069 175.935 175.900 0.174 0.000 0.976 158 Y CA -1.657 56.566 58.100 0.204 0.000 1.040 158 Y CB 0.738 39.336 38.460 0.231 0.000 1.228 158 Y HN 0.413 nan 8.280 nan 0.000 0.451 159 R N 1.780 122.468 120.500 0.313 0.000 2.756 159 R HA 0.071 4.411 4.340 -0.000 0.000 0.264 159 R C -0.804 175.708 176.300 0.353 0.000 1.026 159 R CA 0.948 57.188 56.100 0.232 0.000 1.121 159 R CB 0.229 30.610 30.300 0.136 0.000 0.999 159 R HN 0.979 nan 8.270 nan 0.000 0.449 160 Y N 0.949 121.319 120.300 0.115 0.000 3.215 160 Y HA 0.140 4.690 4.550 -0.000 0.000 0.206 160 Y C -0.834 175.110 175.900 0.075 0.000 1.054 160 Y CA -0.427 57.734 58.100 0.102 0.000 1.550 160 Y CB 0.257 38.750 38.460 0.054 0.000 1.434 160 Y HN 0.472 nan 8.280 nan 0.000 0.391 161 F N 3.857 123.881 119.950 0.123 0.000 2.424 161 F HA 0.308 4.835 4.527 -0.000 0.000 0.356 161 F C -0.073 175.706 175.800 -0.036 0.000 1.110 161 F CA -0.742 57.267 58.000 0.014 0.000 1.161 161 F CB 0.393 39.441 39.000 0.080 0.000 1.115 161 F HN 0.061 nan 8.300 nan 0.000 0.507 162 D N 5.371 125.385 120.400 -0.643 0.000 2.380 162 D HA 0.233 4.873 4.640 -0.000 0.000 0.230 162 D C 0.858 176.672 176.300 -0.811 0.000 1.154 162 D CA 0.179 53.867 54.000 -0.521 0.000 0.859 162 D CB 1.611 42.184 40.800 -0.379 0.000 1.045 162 D HN 0.756 nan 8.370 nan 0.000 0.495 163 A N 3.974 126.522 122.820 -0.453 0.000 2.024 163 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 163 A C 1.878 179.304 177.584 -0.263 0.000 1.164 163 A CA 1.400 53.273 52.037 -0.273 0.000 0.643 163 A CB -0.124 18.868 19.000 -0.013 0.000 0.806 163 A HN 0.551 nan 8.150 nan 0.000 0.451 164 E N -0.268 119.782 120.200 -0.250 0.000 2.086 164 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 164 E C 2.017 178.476 176.600 -0.235 0.000 0.975 164 E CA 1.894 58.178 56.400 -0.192 0.000 0.813 164 E CB -0.215 29.403 29.700 -0.137 0.000 0.768 164 E HN 0.627 nan 8.360 nan 0.000 0.457 165 T N -3.297 111.078 114.554 -0.298 0.000 3.014 165 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 165 T C 0.561 175.028 174.700 -0.389 0.000 1.060 165 T CA 0.224 62.167 62.100 -0.262 0.000 1.040 165 T CB 0.147 68.903 68.868 -0.187 0.000 0.971 165 T HN 0.057 nan 8.240 nan 0.000 0.497 166 R N 0.227 120.345 120.500 -0.637 0.000 3.936 166 R HA -0.084 4.256 4.340 -0.000 0.000 0.366 166 R C 0.611 176.731 176.300 -0.299 0.000 1.158 166 R CA 0.853 56.507 56.100 -0.743 0.000 0.969 166 R CB -2.104 27.547 30.300 -1.080 0.000 1.504 166 R HN 0.750 nan 8.270 nan 0.000 0.538 167 G N -1.501 107.093 108.800 -0.344 0.000 2.938 167 G HA2 0.610 4.570 3.960 -0.000 0.000 0.258 167 G HA3 0.610 4.570 3.960 -0.000 0.000 0.258 167 G C -0.743 173.986 174.900 -0.286 0.000 1.356 167 G CA -0.340 44.661 45.100 -0.165 0.000 1.052 167 G HN 0.046 nan 8.290 nan 0.000 0.550 168 V N 1.020 120.767 119.914 -0.278 0.000 2.461 168 V HA 0.176 4.296 4.120 -0.000 0.000 0.275 168 V C -0.176 175.768 176.094 -0.251 0.000 1.047 168 V CA -0.344 61.705 62.300 -0.420 0.000 0.955 168 V CB 1.456 32.975 31.823 -0.506 0.000 0.988 168 V HN 0.696 nan 8.190 nan 0.000 0.471 169 D N 3.761 124.024 120.400 -0.227 0.000 2.619 169 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 169 D C 0.793 177.077 176.300 -0.027 0.000 1.133 169 D CA -0.292 53.645 54.000 -0.105 0.000 1.017 169 D CB -0.054 40.695 40.800 -0.084 0.000 1.077 169 D HN 0.402 nan 8.370 nan 0.000 0.503 170 F N 2.142 121.983 119.950 -0.181 0.000 2.126 170 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 170 F C 1.890 177.630 175.800 -0.099 0.000 1.096 170 F CA 1.274 59.182 58.000 -0.153 0.000 1.255 170 F CB 0.244 39.154 39.000 -0.151 0.000 0.997 170 F HN 0.266 nan 8.300 nan 0.000 0.479 171 E N -0.022 120.118 120.200 -0.099 0.000 2.085 171 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 171 E C 2.554 179.052 176.600 -0.171 0.000 0.994 171 E CA 1.234 57.532 56.400 -0.171 0.000 0.801 171 E CB -1.188 28.467 29.700 -0.074 0.000 0.743 171 E HN 0.508 nan 8.360 nan 0.000 0.453 172 G N 1.204 109.946 108.800 -0.096 0.000 2.402 172 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 172 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 172 G C 1.646 176.521 174.900 -0.042 0.000 1.162 172 G CA 0.919 45.991 45.100 -0.047 0.000 0.777 172 G HN 0.194 nan 8.290 nan 0.000 0.539 173 M N 0.191 119.755 119.600 -0.061 0.000 2.080 173 M HA -0.065 4.415 4.480 -0.000 0.000 0.260 173 M C 2.573 178.738 176.300 -0.226 0.000 1.068 173 M CA 1.784 57.059 55.300 -0.042 0.000 1.109 173 M CB -0.154 32.436 32.600 -0.016 0.000 1.342 173 M HN 0.127 nan 8.290 nan 0.000 0.405 174 K N 0.111 120.264 120.400 -0.412 0.000 2.002 174 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 174 K C 2.068 178.527 176.600 -0.236 0.000 1.048 174 K CA 1.501 57.542 56.287 -0.411 0.000 0.930 174 K CB -0.426 31.741 32.500 -0.555 0.000 0.714 174 K HN 0.464 nan 8.250 nan 0.000 0.438 175 A N 2.210 124.923 122.820 -0.178 0.000 1.892 175 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 175 A C 1.696 179.246 177.584 -0.057 0.000 1.188 175 A CA 2.242 54.220 52.037 -0.099 0.000 0.631 175 A CB -0.590 18.369 19.000 -0.068 0.000 0.822 175 A HN 0.222 nan 8.150 nan 0.000 0.447 176 D N -0.138 120.250 120.400 -0.020 0.000 2.117 176 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 176 D C 1.924 178.224 176.300 -0.001 0.000 0.982 176 D CA 0.872 54.910 54.000 0.063 0.000 0.828 176 D CB -0.396 40.512 40.800 0.181 0.000 0.967 176 D HN 0.434 nan 8.370 nan 0.000 0.464 177 L N 0.708 121.850 121.223 -0.135 0.000 2.191 177 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 177 L C 2.388 179.090 176.870 -0.279 0.000 1.103 177 L CA 0.726 55.380 54.840 -0.310 0.000 0.769 177 L CB -0.363 41.472 42.059 -0.373 0.000 0.908 177 L HN -0.018 nan 8.230 nan 0.000 0.438 178 A N 0.149 122.864 122.820 -0.176 0.000 2.024 178 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 178 A C 2.360 179.880 177.584 -0.107 0.000 1.164 178 A CA 1.634 53.592 52.037 -0.131 0.000 0.643 178 A CB -0.498 18.446 19.000 -0.094 0.000 0.806 178 A HN 0.416 nan 8.150 nan 0.000 0.451 179 A N -0.716 122.053 122.820 -0.085 0.000 2.235 179 A HA 0.532 4.852 4.320 -0.000 0.000 0.208 179 A C 1.287 178.849 177.584 -0.037 0.000 1.172 179 A CA 0.678 52.712 52.037 -0.005 0.000 0.786 179 A CB -0.813 18.255 19.000 0.113 0.000 0.804 179 A HN 0.978 nan 8.150 nan 0.000 0.479 180 A N 0.473 123.120 122.820 -0.289 0.000 2.440 180 A HA 0.469 4.789 4.320 -0.000 0.000 0.251 180 A C 0.557 178.079 177.584 -0.102 0.000 1.089 180 A CA -0.113 51.700 52.037 -0.372 0.000 0.779 180 A CB 0.300 18.905 19.000 -0.659 0.000 1.022 180 A HN 0.226 nan 8.150 nan 0.000 0.492 181 K N 0.969 121.377 120.400 0.014 0.000 2.177 181 K HA 0.263 4.583 4.320 -0.000 0.000 0.238 181 K C 0.103 176.715 176.600 0.019 0.000 1.015 181 K CA -0.665 55.639 56.287 0.029 0.000 0.922 181 K CB 1.043 33.584 32.500 0.067 0.000 1.127 181 K HN 0.766 nan 8.250 nan 0.000 0.469 182 K N -0.079 120.332 120.400 0.018 0.000 2.379 182 K HA 0.123 4.443 4.320 -0.000 0.000 0.284 182 K C 0.579 177.198 176.600 0.032 0.000 1.044 182 K CA 1.125 57.422 56.287 0.017 0.000 0.974 182 K CB 0.018 32.526 32.500 0.012 0.000 0.962 182 K HN 0.736 nan 8.250 nan 0.000 0.474 183 G N 3.255 112.076 108.800 0.035 0.000 2.232 183 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 183 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 183 G C -0.259 174.683 174.900 0.070 0.000 0.996 183 G CA 0.054 45.181 45.100 0.046 0.000 0.626 183 G HN 0.692 nan 8.290 nan 0.000 0.509 184 D N 0.425 120.881 120.400 0.092 0.000 2.357 184 D HA 0.514 5.154 4.640 -0.000 0.000 0.242 184 D C 0.658 177.042 176.300 0.140 0.000 1.153 184 D CA 0.142 54.238 54.000 0.159 0.000 0.918 184 D CB 0.960 41.919 40.800 0.265 0.000 1.181 184 D HN 0.419 nan 8.370 nan 0.000 0.435 185 M N 1.114 120.830 119.600 0.194 0.000 2.294 185 M HA 0.400 4.880 4.480 -0.000 0.000 0.335 185 M C -1.726 174.715 176.300 0.234 0.000 1.079 185 M CA -0.697 54.701 55.300 0.163 0.000 0.982 185 M CB 1.405 34.084 32.600 0.132 0.000 1.651 185 M HN -0.030 nan 8.290 nan 0.000 0.437 186 V N 6.382 126.396 119.914 0.167 0.000 2.409 186 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 186 V C -0.536 175.684 176.094 0.211 0.000 1.020 186 V CA -0.719 61.703 62.300 0.204 0.000 0.848 186 V CB 1.601 33.449 31.823 0.040 0.000 0.990 186 V HN 0.828 nan 8.190 nan 0.000 0.430 187 L N 6.459 127.847 121.223 0.276 0.000 2.260 187 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 187 L C -1.177 175.876 176.870 0.305 0.000 1.057 187 L CA -0.373 54.581 54.840 0.190 0.000 0.811 187 L CB 0.708 42.791 42.059 0.040 0.000 1.184 187 L HN 0.408 nan 8.230 nan 0.000 0.429 188 L N 4.724 126.118 121.223 0.285 0.000 2.362 188 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 188 L C -0.089 177.027 176.870 0.409 0.000 1.002 188 L CA -0.541 54.549 54.840 0.416 0.000 0.818 188 L CB 1.586 43.932 42.059 0.479 0.000 1.298 188 L HN 0.544 nan 8.230 nan 0.000 0.420 189 H N 1.767 121.043 119.070 0.343 0.000 2.690 189 H HA 0.104 4.660 4.556 -0.000 0.000 0.314 189 H C 0.971 176.560 175.328 0.436 0.000 1.069 189 H CA 0.199 56.438 56.048 0.319 0.000 1.436 189 H CB 1.712 31.638 29.762 0.273 0.000 1.462 189 H HN 0.895 nan 8.280 nan 0.000 0.511 190 G N 2.927 111.980 108.800 0.422 0.000 2.442 190 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 190 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 190 G C 0.602 175.752 174.900 0.416 0.000 1.141 190 G CA 1.123 46.434 45.100 0.351 0.000 0.763 190 G HN 0.776 nan 8.290 nan 0.000 0.554 191 C N -5.157 114.378 119.300 0.392 0.000 3.259 191 C HA 0.487 4.947 4.460 -0.000 0.000 0.344 191 C C 0.359 175.531 174.990 0.303 0.000 1.401 191 C CA -1.042 58.183 59.018 0.345 0.000 1.219 191 C CB 0.554 28.447 27.740 0.255 0.000 1.521 191 C HN 0.821 nan 8.230 nan 0.000 0.455 192 C N 2.327 121.753 119.300 0.210 0.000 3.112 192 C HA -0.124 4.336 4.460 -0.000 0.000 0.265 192 C C 0.608 175.632 174.990 0.057 0.000 1.283 192 C CA 1.173 60.232 59.018 0.068 0.000 2.378 192 C CB -3.212 24.482 27.740 -0.076 0.000 1.500 192 C HN 1.170 nan 8.230 nan 0.000 0.483 193 H N 2.166 121.249 119.070 0.022 0.000 3.125 193 H HA 0.051 4.607 4.556 -0.000 0.000 0.310 193 H C 0.515 175.784 175.328 -0.098 0.000 0.980 193 H CA 1.093 57.080 56.048 -0.101 0.000 1.422 193 H CB 0.484 30.145 29.762 -0.169 0.000 1.432 193 H HN 0.715 nan 8.280 nan 0.000 0.577 194 N N 7.048 125.484 118.700 -0.440 0.000 2.408 194 N HA 0.140 4.879 4.740 -0.000 0.000 0.280 194 N C -1.982 173.292 175.510 -0.395 0.000 1.002 194 N CA -2.251 50.688 53.050 -0.184 0.000 0.907 194 N CB 1.723 40.233 38.487 0.039 0.000 1.161 194 N HN 0.368 nan 8.380 nan 0.000 0.488 195 P HA 0.014 nan 4.420 nan 0.000 0.234 195 P C 1.034 178.298 177.300 -0.059 0.000 1.175 195 P CA 0.655 63.663 63.100 -0.153 0.000 0.801 195 P CB 0.205 31.790 31.700 -0.191 0.000 0.891 196 T N -2.634 111.902 114.554 -0.031 0.000 2.665 196 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 196 T C 1.887 176.535 174.700 -0.086 0.000 1.035 196 T CA 2.211 64.214 62.100 -0.162 0.000 1.151 196 T CB -1.569 67.163 68.868 -0.227 0.000 0.862 196 T HN 0.245 nan 8.240 nan 0.000 0.438 197 G N 1.404 110.194 108.800 -0.016 0.000 2.225 197 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.254 197 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.254 197 G C 0.287 174.962 174.900 -0.374 0.000 0.988 197 G CA 0.102 45.128 45.100 -0.124 0.000 0.625 197 G HN 1.389 nan 8.290 nan 0.000 0.527 198 A N 0.384 122.993 122.820 -0.352 0.000 2.366 198 A HA 0.677 4.997 4.320 -0.000 0.000 0.272 198 A C 0.267 177.877 177.584 0.044 0.000 1.135 198 A CA -0.037 51.888 52.037 -0.185 0.000 0.804 198 A CB 0.332 19.333 19.000 0.000 0.000 1.064 198 A HN 0.409 nan 8.150 nan 0.000 0.499 199 N N 1.248 119.972 118.700 0.041 0.000 2.405 199 N HA 0.482 5.222 4.740 -0.000 0.000 0.285 199 N C -1.105 174.398 175.510 -0.012 0.000 1.262 199 N CA -0.591 52.519 53.050 0.101 0.000 0.773 199 N CB 1.550 40.131 38.487 0.156 0.000 1.490 199 N HN 0.542 nan 8.380 nan 0.000 0.486 200 L N 0.931 122.123 121.223 -0.052 0.000 2.395 200 L HA 0.322 4.662 4.340 -0.000 0.000 0.269 200 L C 1.233 178.046 176.870 -0.095 0.000 1.133 200 L CA -0.495 54.184 54.840 -0.268 0.000 0.812 200 L CB 0.782 42.420 42.059 -0.702 0.000 1.125 200 L HN 0.623 nan 8.230 nan 0.000 0.452 201 T N -1.176 113.290 114.554 -0.146 0.000 2.874 201 T HA 0.195 4.544 4.350 -0.000 0.000 0.281 201 T C 0.915 175.690 174.700 0.124 0.000 0.994 201 T CA -0.818 61.282 62.100 -0.001 0.000 1.015 201 T CB 1.405 70.232 68.868 -0.068 0.000 1.028 201 T HN 0.408 nan 8.240 nan 0.000 0.523 202 L N 0.608 121.950 121.223 0.198 0.000 2.127 202 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 202 L C 2.078 179.054 176.870 0.177 0.000 1.089 202 L CA 1.825 56.818 54.840 0.254 0.000 0.757 202 L CB -1.018 41.119 42.059 0.129 0.000 0.899 202 L HN 0.741 nan 8.230 nan 0.000 0.434 203 D N -1.209 119.227 120.400 0.061 0.000 2.178 203 D HA -0.180 4.460 4.640 -0.000 0.000 0.202 203 D C 2.078 178.362 176.300 -0.026 0.000 0.974 203 D CA 1.002 55.014 54.000 0.020 0.000 0.841 203 D CB 0.155 40.944 40.800 -0.017 0.000 0.953 203 D HN 0.539 nan 8.370 nan 0.000 0.478 204 Q N -0.858 118.828 119.800 -0.190 0.000 2.172 204 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 204 Q C 2.047 177.977 176.000 -0.118 0.000 0.964 204 Q CA 0.792 56.311 55.803 -0.473 0.000 0.855 204 Q CB -0.023 28.076 28.738 -1.066 0.000 0.918 204 Q HN 0.398 nan 8.270 nan 0.000 0.444 205 W N 0.608 121.888 121.300 -0.034 0.000 2.358 205 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 205 W C 2.505 179.057 176.519 0.056 0.000 1.208 205 W CA 1.040 58.410 57.345 0.041 0.000 1.274 205 W CB -0.179 29.300 29.460 0.032 0.000 1.138 205 W HN 0.161 nan 8.180 nan 0.000 0.515 206 A N 0.397 123.387 122.820 0.283 0.000 1.883 206 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 206 A C 1.722 179.403 177.584 0.161 0.000 1.186 206 A CA 2.116 54.262 52.037 0.181 0.000 0.624 206 A CB -0.911 18.161 19.000 0.120 0.000 0.822 206 A HN 0.402 nan 8.150 nan 0.000 0.444 207 E N -0.585 119.721 120.200 0.177 0.000 2.077 207 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 207 E C 1.923 178.617 176.600 0.158 0.000 0.989 207 E CA 1.067 57.578 56.400 0.185 0.000 0.800 207 E CB -0.231 29.657 29.700 0.313 0.000 0.746 207 E HN 0.518 nan 8.360 nan 0.000 0.452 208 I N 1.266 121.959 120.570 0.205 0.000 2.208 208 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 208 I C 2.507 178.691 176.117 0.112 0.000 1.097 208 I CA 1.249 62.624 61.300 0.126 0.000 1.363 208 I CB -1.524 36.550 38.000 0.123 0.000 1.051 208 I HN 0.034 nan 8.210 nan 0.000 0.413 209 A N 0.235 123.155 122.820 0.166 0.000 1.892 209 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 209 A C 2.609 180.234 177.584 0.068 0.000 1.188 209 A CA 2.409 54.522 52.037 0.126 0.000 0.631 209 A CB -0.921 18.157 19.000 0.130 0.000 0.822 209 A HN 0.436 nan 8.150 nan 0.000 0.447 210 S N -0.302 115.435 115.700 0.060 0.000 2.359 210 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 210 S C 1.812 176.414 174.600 0.004 0.000 1.035 210 S CA 1.528 59.746 58.200 0.030 0.000 1.018 210 S CB -0.514 62.704 63.200 0.031 0.000 0.876 210 S HN 0.542 nan 8.310 nan 0.000 0.448 211 I N 1.329 121.893 120.570 -0.011 0.000 2.264 211 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 211 I C 2.005 178.090 176.117 -0.053 0.000 1.111 211 I CA 1.100 62.368 61.300 -0.053 0.000 1.382 211 I CB -0.410 37.532 38.000 -0.097 0.000 1.060 211 I HN 0.251 nan 8.210 nan 0.000 0.418 212 L N 0.236 121.443 121.223 -0.027 0.000 2.093 212 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 212 L C 2.508 179.370 176.870 -0.012 0.000 1.085 212 L CA 1.366 56.193 54.840 -0.022 0.000 0.755 212 L CB -0.583 41.486 42.059 0.016 0.000 0.904 212 L HN 0.278 nan 8.230 nan 0.000 0.435 213 E N 0.311 120.511 120.200 -0.000 0.000 2.031 213 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 213 E C 2.116 178.711 176.600 -0.009 0.000 0.994 213 E CA 1.231 57.632 56.400 0.001 0.000 0.800 213 E CB -0.081 29.624 29.700 0.008 0.000 0.752 213 E HN 0.323 nan 8.360 nan 0.000 0.447 214 K N 0.522 120.913 120.400 -0.016 0.000 2.020 214 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 214 K C 2.391 178.974 176.600 -0.027 0.000 1.050 214 K CA 2.270 58.544 56.287 -0.021 0.000 0.929 214 K CB -0.223 32.260 32.500 -0.029 0.000 0.714 214 K HN 0.233 nan 8.250 nan 0.000 0.443 215 T N -3.297 111.232 114.554 -0.042 0.000 2.904 215 T HA 0.054 4.404 4.350 -0.000 0.000 0.267 215 T C 1.476 176.158 174.700 -0.031 0.000 1.059 215 T CA 1.074 63.144 62.100 -0.049 0.000 1.137 215 T CB -0.342 68.472 68.868 -0.090 0.000 0.879 215 T HN 0.490 nan 8.240 nan 0.000 0.467 216 G N 1.436 110.222 108.800 -0.023 0.000 2.136 216 G HA2 0.006 3.966 3.960 -0.000 0.000 0.242 216 G HA3 0.006 3.966 3.960 -0.000 0.000 0.242 216 G C 0.193 175.090 174.900 -0.005 0.000 0.989 216 G CA 0.003 45.098 45.100 -0.008 0.000 0.682 216 G HN 1.205 nan 8.290 nan 0.000 0.522 217 A N -0.279 122.528 122.820 -0.020 0.000 2.388 217 A HA 0.695 5.015 4.320 -0.000 0.000 0.257 217 A C 0.394 177.984 177.584 0.011 0.000 1.095 217 A CA -0.087 51.942 52.037 -0.013 0.000 0.791 217 A CB 0.809 19.768 19.000 -0.069 0.000 1.029 217 A HN 1.500 nan 8.150 nan 0.000 0.489 218 L N 5.322 126.565 121.223 0.034 0.000 2.313 218 L HA 0.434 4.774 4.340 -0.000 0.000 0.282 218 L C -2.118 174.788 176.870 0.060 0.000 1.092 218 L CA -1.840 53.026 54.840 0.044 0.000 0.831 218 L CB 0.754 42.842 42.059 0.048 0.000 1.159 218 L HN 0.432 nan 8.230 nan 0.000 0.442 219 P HA 0.175 nan 4.420 nan 0.000 0.287 219 P C -1.232 176.121 177.300 0.088 0.000 1.281 219 P CA -0.564 62.589 63.100 0.089 0.000 0.781 219 P CB 1.558 33.320 31.700 0.102 0.000 0.903 220 L N 5.595 126.878 121.223 0.100 0.000 2.280 220 L HA 0.454 4.794 4.340 -0.000 0.000 0.287 220 L C -0.652 176.274 176.870 0.094 0.000 1.023 220 L CA -0.621 54.267 54.840 0.080 0.000 0.819 220 L CB 0.421 42.519 42.059 0.065 0.000 1.212 220 L HN 0.243 nan 8.230 nan 0.000 0.420 221 I N 4.598 125.220 120.570 0.086 0.000 2.312 221 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 221 I C -0.348 175.810 176.117 0.067 0.000 1.008 221 I CA -0.474 60.889 61.300 0.105 0.000 1.226 221 I CB 1.294 39.349 38.000 0.091 0.000 1.371 221 I HN 0.534 nan 8.210 nan 0.000 0.468 222 D N 7.587 128.017 120.400 0.050 0.000 2.411 222 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 222 D C -0.906 175.419 176.300 0.043 0.000 1.156 222 D CA -0.331 53.672 54.000 0.006 0.000 0.874 222 D CB 1.027 41.771 40.800 -0.093 0.000 1.034 222 D HN 0.225 nan 8.370 nan 0.000 0.502 223 L N 4.070 125.318 121.223 0.042 0.000 2.360 223 L HA 0.493 4.833 4.340 -0.000 0.000 0.265 223 L C 0.617 177.498 176.870 0.018 0.000 1.066 223 L CA -0.199 54.680 54.840 0.065 0.000 0.929 223 L CB 0.890 42.984 42.059 0.057 0.000 1.306 223 L HN 0.424 nan 8.230 nan 0.000 0.434 224 A N 3.447 126.254 122.820 -0.022 0.000 2.324 224 A HA 0.220 4.540 4.320 -0.000 0.000 0.220 224 A C 0.403 177.768 177.584 -0.366 0.000 1.209 224 A CA 0.270 52.166 52.037 -0.235 0.000 0.918 224 A CB 0.048 18.775 19.000 -0.455 0.000 0.959 224 A HN 0.609 nan 8.150 nan 0.000 0.507 225 Y N 0.168 120.513 120.300 0.074 0.000 2.713 225 Y HA 0.294 4.844 4.550 -0.000 0.000 0.269 225 Y C 0.637 176.704 175.900 0.278 0.000 1.106 225 Y CA -0.633 57.565 58.100 0.164 0.000 1.174 225 Y CB 0.178 38.671 38.460 0.054 0.000 1.186 225 Y HN 0.351 nan 8.280 nan 0.000 0.555 226 Q N 1.049 121.019 119.800 0.283 0.000 2.244 226 Q HA 0.320 4.660 4.340 -0.000 0.000 0.276 226 Q C 0.993 177.063 176.000 0.116 0.000 1.122 226 Q CA 1.333 57.249 55.803 0.187 0.000 0.920 226 Q CB 0.039 28.857 28.738 0.133 0.000 1.186 226 Q HN 0.812 nan 8.270 nan 0.000 0.393 227 G N 3.292 112.110 108.800 0.031 0.000 2.296 227 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.188 227 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.188 227 G C 0.135 174.840 174.900 -0.324 0.000 1.000 227 G CA -0.100 44.868 45.100 -0.219 0.000 0.672 227 G HN 0.638 nan 8.290 nan 0.000 0.483 228 F N 1.679 121.615 119.950 -0.023 0.000 2.714 228 F HA 0.384 4.911 4.527 -0.000 0.000 0.294 228 F C 2.379 178.161 175.800 -0.030 0.000 1.120 228 F CA 1.030 59.011 58.000 -0.032 0.000 1.398 228 F CB 0.285 39.302 39.000 0.028 0.000 1.120 228 F HN 0.317 nan 8.300 nan 0.000 0.589 229 G N -0.142 108.745 108.800 0.146 0.000 2.535 229 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.210 229 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.210 229 G C 0.989 175.917 174.900 0.046 0.000 1.593 229 G CA 0.570 45.730 45.100 0.100 0.000 0.948 229 G HN 0.132 nan 8.290 nan 0.000 0.476 230 D N 0.175 120.594 120.400 0.032 0.000 2.417 230 D HA 0.331 4.971 4.640 -0.000 0.000 0.207 230 D C 1.089 177.369 176.300 -0.034 0.000 1.075 230 D CA 0.982 54.985 54.000 0.005 0.000 0.851 230 D CB 1.687 42.500 40.800 0.022 0.000 0.976 230 D HN 0.527 nan 8.370 nan 0.000 0.505 234 E N 1.260 121.439 120.200 -0.036 0.000 2.077 234 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 234 E C 1.610 178.196 176.600 -0.023 0.000 0.989 234 E CA 1.738 58.123 56.400 -0.024 0.000 0.800 234 E CB 0.078 29.763 29.700 -0.026 0.000 0.746 234 E HN 0.440 nan 8.360 nan 0.000 0.452 235 E N 1.030 121.217 120.200 -0.021 0.000 2.085 235 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 235 E C 1.680 178.284 176.600 0.006 0.000 0.994 235 E CA 1.306 57.702 56.400 -0.008 0.000 0.801 235 E CB -0.136 29.561 29.700 -0.003 0.000 0.743 235 E HN 0.183 nan 8.360 nan 0.000 0.453 236 D N -0.344 120.065 120.400 0.015 0.000 2.264 236 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 236 D C 1.319 177.631 176.300 0.019 0.000 0.966 236 D CA 1.149 55.177 54.000 0.047 0.000 0.864 236 D CB -0.068 40.775 40.800 0.072 0.000 0.933 236 D HN 0.220 nan 8.370 nan 0.000 0.499 237 A N 0.171 122.981 122.820 -0.017 0.000 2.275 237 A HA 0.417 4.737 4.320 -0.000 0.000 0.212 237 A C 2.106 179.616 177.584 -0.122 0.000 1.201 237 A CA 0.806 52.810 52.037 -0.056 0.000 0.843 237 A CB -0.056 18.924 19.000 -0.034 0.000 0.873 237 A HN 0.136 nan 8.150 nan 0.000 0.492 238 A N 0.329 123.082 122.820 -0.112 0.000 1.859 238 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 238 A C 2.387 179.788 177.584 -0.306 0.000 1.198 238 A CA 2.113 54.065 52.037 -0.143 0.000 0.629 238 A CB -1.471 17.485 19.000 -0.074 0.000 0.830 238 A HN 0.788 nan 8.150 nan 0.000 0.446 239 G N -1.623 106.850 108.800 -0.545 0.000 2.442 239 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 239 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 239 G C 1.543 175.768 174.900 -1.125 0.000 1.141 239 G CA 1.728 46.003 45.100 -1.375 0.000 0.763 239 G HN 0.472 nan 8.290 nan 0.000 0.554 240 T N 0.561 114.710 114.554 -0.676 0.000 2.777 240 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 240 T C 2.478 177.025 174.700 -0.255 0.000 1.040 240 T CA 1.032 62.892 62.100 -0.399 0.000 1.141 240 T CB -0.124 68.619 68.868 -0.207 0.000 0.868 240 T HN 0.280 nan 8.240 nan 0.000 0.444 241 R N 0.451 120.823 120.500 -0.213 0.000 2.148 241 R HA 0.131 4.471 4.340 -0.000 0.000 0.227 241 R C 2.441 178.670 176.300 -0.117 0.000 1.103 241 R CA 0.674 56.695 56.100 -0.131 0.000 0.983 241 R CB -0.445 29.795 30.300 -0.100 0.000 0.874 241 R HN 0.333 nan 8.270 nan 0.000 0.451 242 L N 0.696 121.824 121.223 -0.160 0.000 2.027 242 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 242 L C 1.994 178.830 176.870 -0.056 0.000 1.074 242 L CA 1.214 55.999 54.840 -0.091 0.000 0.745 242 L CB -0.114 41.895 42.059 -0.083 0.000 0.898 242 L HN 0.091 nan 8.230 nan 0.000 0.433 243 I N 0.748 121.263 120.570 -0.091 0.000 2.208 243 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 243 I C 2.831 178.938 176.117 -0.017 0.000 1.097 243 I CA 1.607 62.895 61.300 -0.020 0.000 1.363 243 I CB -1.774 36.212 38.000 -0.024 0.000 1.051 243 I HN 0.368 nan 8.210 nan 0.000 0.413 244 A N 0.004 122.797 122.820 -0.044 0.000 2.019 244 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 244 A C 2.544 180.116 177.584 -0.019 0.000 1.164 244 A CA 1.950 53.969 52.037 -0.029 0.000 0.644 244 A CB -0.505 18.470 19.000 -0.041 0.000 0.805 244 A HN 0.449 nan 8.150 nan 0.000 0.449 245 S N -0.629 115.059 115.700 -0.021 0.000 2.388 245 S HA -0.036 4.434 4.470 -0.000 0.000 0.223 245 S C 2.092 176.692 174.600 0.000 0.000 1.034 245 S CA 0.717 58.910 58.200 -0.011 0.000 0.963 245 S CB -0.157 63.035 63.200 -0.014 0.000 0.827 245 S HN 0.568 nan 8.310 nan 0.000 0.481 246 R N 0.683 121.187 120.500 0.007 0.000 2.080 246 R HA 0.194 4.534 4.340 -0.000 0.000 0.222 246 R C 0.367 176.677 176.300 0.017 0.000 1.107 246 R CA 0.587 56.698 56.100 0.017 0.000 0.980 246 R CB -0.471 29.848 30.300 0.032 0.000 0.879 246 R HN 0.330 nan 8.270 nan 0.000 0.439 247 I N 3.641 124.222 120.570 0.018 0.000 2.385 247 I HA 0.147 4.317 4.170 -0.000 0.000 0.294 247 I C -1.261 174.863 176.117 0.012 0.000 0.988 247 I CA -2.785 58.526 61.300 0.019 0.000 1.265 247 I CB 0.939 38.956 38.000 0.028 0.000 1.388 247 I HN -0.112 nan 8.210 nan 0.000 0.480 248 P HA -0.029 nan 4.420 nan 0.000 0.218 248 P C 0.058 177.363 177.300 0.009 0.000 1.152 248 P CA 1.054 64.159 63.100 0.008 0.000 0.826 248 P CB 0.766 32.470 31.700 0.007 0.000 0.790 249 E N 0.069 120.277 120.200 0.013 0.000 2.129 249 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 249 E C -1.117 175.496 176.600 0.021 0.000 0.900 249 E CA -0.661 55.748 56.400 0.016 0.000 0.755 249 E CB 2.295 32.005 29.700 0.017 0.000 1.117 249 E HN -0.158 nan 8.360 nan 0.000 0.410 250 V N 3.870 123.796 119.914 0.020 0.000 2.760 250 V HA 0.335 4.455 4.120 -0.000 0.000 0.309 250 V C -1.064 175.045 176.094 0.025 0.000 1.077 250 V CA -0.879 61.435 62.300 0.025 0.000 0.910 250 V CB 1.937 33.770 31.823 0.016 0.000 1.008 250 V HN 0.495 nan 8.190 nan 0.000 0.424 251 L N 5.232 126.476 121.223 0.035 0.000 2.305 251 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 251 L C -0.477 176.415 176.870 0.037 0.000 1.013 251 L CA -0.022 54.840 54.840 0.036 0.000 0.819 251 L CB 1.432 43.517 42.059 0.045 0.000 1.227 251 L HN 0.485 nan 8.230 nan 0.000 0.417 252 I N 3.220 123.807 120.570 0.028 0.000 2.418 252 I HA 0.553 4.723 4.170 -0.000 0.000 0.287 252 I C -0.063 176.072 176.117 0.030 0.000 1.008 252 I CA -0.659 60.657 61.300 0.026 0.000 1.104 252 I CB 1.912 39.917 38.000 0.008 0.000 1.264 252 I HN 0.662 nan 8.210 nan 0.000 0.438 253 A N 5.781 128.623 122.820 0.037 0.000 2.341 253 A HA 0.805 5.125 4.320 -0.000 0.000 0.326 253 A C 0.068 177.669 177.584 0.029 0.000 1.402 253 A CA -0.375 51.688 52.037 0.043 0.000 0.957 253 A CB 0.328 19.363 19.000 0.059 0.000 1.151 253 A HN 0.763 nan 8.150 nan 0.000 0.533 254 A N 2.009 124.844 122.820 0.025 0.000 2.303 254 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 254 A C 0.290 177.886 177.584 0.019 0.000 1.149 254 A CA -0.318 51.730 52.037 0.019 0.000 0.822 254 A CB 0.998 20.005 19.000 0.012 0.000 1.131 254 A HN 1.128 nan 8.150 nan 0.000 0.493 255 S N -0.210 115.491 115.700 0.002 0.000 2.521 255 S HA 0.425 4.895 4.470 -0.000 0.000 0.295 255 S C 0.025 174.648 174.600 0.038 0.000 1.098 255 S CA -0.552 57.639 58.200 -0.015 0.000 0.999 255 S CB 1.052 64.185 63.200 -0.112 0.000 1.034 255 S HN 0.757 nan 8.310 nan 0.000 0.483 256 C N 2.711 122.039 119.300 0.047 0.000 3.038 256 C HA 0.239 4.699 4.460 -0.000 0.000 0.279 256 C C 2.503 177.538 174.990 0.076 0.000 1.276 256 C CA -0.158 58.944 59.018 0.140 0.000 1.697 256 C CB -1.266 26.444 27.740 -0.051 0.000 2.032 256 C HN 0.892 nan 8.230 nan 0.000 0.636 257 S N 2.192 117.849 115.700 -0.071 0.000 2.359 257 S HA -0.225 4.245 4.470 -0.000 0.000 0.223 257 S C 1.859 176.112 174.600 -0.578 0.000 1.039 257 S CA 1.825 59.875 58.200 -0.251 0.000 1.042 257 S CB -0.084 63.019 63.200 -0.162 0.000 0.915 257 S HN 0.656 nan 8.310 nan 0.000 0.439 258 K N 1.796 121.967 120.400 -0.380 0.000 2.044 258 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 258 K C 1.742 178.464 176.600 0.204 0.000 1.045 258 K CA 1.114 57.232 56.287 -0.281 0.000 0.951 258 K CB -0.330 31.971 32.500 -0.332 0.000 0.738 258 K HN 0.393 nan 8.250 nan 0.000 0.443 259 N N 0.159 119.083 118.700 0.373 0.000 2.520 259 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 259 N C 0.740 176.332 175.510 0.137 0.000 1.068 259 N CA 1.159 54.376 53.050 0.277 0.000 0.911 259 N CB -0.206 38.397 38.487 0.193 0.000 0.961 259 N HN 0.158 nan 8.380 nan 0.000 0.446 260 F N -0.842 119.226 119.950 0.196 0.000 2.746 260 F HA 0.400 4.927 4.527 -0.000 0.000 0.313 260 F C 1.606 177.444 175.800 0.063 0.000 1.095 260 F CA 0.128 58.222 58.000 0.157 0.000 1.224 260 F CB 0.394 39.366 39.000 -0.047 0.000 1.060 260 F HN 0.151 nan 8.300 nan 0.000 0.584 261 G N 2.300 111.148 108.800 0.080 0.000 2.221 261 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 261 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 261 G C 0.448 175.382 174.900 0.056 0.000 1.041 261 G CA 0.569 45.672 45.100 0.005 0.000 0.807 261 G HN 0.601 nan 8.290 nan 0.000 0.502 262 I N -3.656 116.884 120.570 -0.050 0.000 3.266 262 I HA 0.461 4.631 4.170 -0.000 0.000 0.346 262 I C 1.527 177.673 176.117 0.050 0.000 1.458 262 I CA -1.300 60.033 61.300 0.054 0.000 0.997 262 I CB -0.289 37.723 38.000 0.020 0.000 1.733 262 I HN 0.012 nan 8.210 nan 0.000 0.507 263 Y N 2.561 122.918 120.300 0.095 0.000 2.030 263 Y HA -0.325 4.225 4.550 -0.000 0.000 0.272 263 Y C 2.865 178.795 175.900 0.051 0.000 1.185 263 Y CA 2.560 60.702 58.100 0.071 0.000 1.120 263 Y CB -0.636 37.872 38.460 0.080 0.000 0.955 263 Y HN 0.453 nan 8.280 nan 0.000 0.495 264 R N 0.292 120.937 120.500 0.241 0.000 2.235 264 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 264 R C 1.321 177.669 176.300 0.080 0.000 1.059 264 R CA 1.364 57.543 56.100 0.132 0.000 0.997 264 R CB -0.411 29.954 30.300 0.109 0.000 0.884 264 R HN 0.276 nan 8.270 nan 0.000 0.462 265 E N 1.318 121.564 120.200 0.076 0.000 2.274 265 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 265 E C -0.103 176.495 176.600 -0.003 0.000 0.996 265 E CA 0.268 56.692 56.400 0.041 0.000 0.840 265 E CB -0.008 29.718 29.700 0.043 0.000 0.772 265 E HN 0.191 nan 8.360 nan 0.000 0.491 266 R N 0.400 120.901 120.500 0.002 0.000 3.076 266 R HA -0.091 4.249 4.340 -0.000 0.000 0.261 266 R C -0.839 175.425 176.300 -0.060 0.000 0.930 266 R CA 0.463 56.552 56.100 -0.018 0.000 0.649 266 R CB -3.287 26.995 30.300 -0.029 0.000 1.350 266 R HN 0.015 nan 8.270 nan 0.000 0.453 267 T N 0.060 114.574 114.554 -0.066 0.000 2.791 267 T HA 0.726 5.076 4.350 -0.000 0.000 0.288 267 T C 0.717 175.414 174.700 -0.004 0.000 0.999 267 T CA 0.070 62.111 62.100 -0.100 0.000 0.952 267 T CB 2.158 70.907 68.868 -0.198 0.000 0.938 267 T HN 0.555 nan 8.240 nan 0.000 0.444 268 G N 0.214 109.048 108.800 0.056 0.000 2.866 268 G HA2 0.661 4.621 3.960 -0.000 0.000 0.289 268 G HA3 0.661 4.621 3.960 -0.000 0.000 0.289 268 G C -1.652 173.356 174.900 0.179 0.000 1.396 268 G CA -0.658 44.502 45.100 0.100 0.000 0.848 268 G HN 0.846 nan 8.290 nan 0.000 0.515 269 C N 0.140 119.510 119.300 0.116 0.000 2.811 269 C HA 0.679 5.139 4.460 -0.000 0.000 0.352 269 C C -1.133 173.889 174.990 0.054 0.000 1.098 269 C CA -0.705 58.368 59.018 0.092 0.000 1.295 269 C CB 0.450 28.179 27.740 -0.017 0.000 1.758 269 C HN 0.767 nan 8.230 nan 0.000 0.488 270 L N 6.608 127.866 121.223 0.059 0.000 2.298 270 L HA 0.634 4.973 4.340 -0.000 0.000 0.284 270 L C -1.199 175.688 176.870 0.028 0.000 1.013 270 L CA -0.467 54.403 54.840 0.049 0.000 0.824 270 L CB 1.137 43.236 42.059 0.066 0.000 1.221 270 L HN 0.689 nan 8.230 nan 0.000 0.418 271 L N 5.030 126.261 121.223 0.014 0.000 2.287 271 L HA 0.566 4.906 4.340 -0.000 0.000 0.287 271 L C 0.130 177.007 176.870 0.011 0.000 1.022 271 L CA -0.417 54.424 54.840 0.002 0.000 0.814 271 L CB 1.750 43.799 42.059 -0.016 0.000 1.217 271 L HN 0.655 nan 8.230 nan 0.000 0.420 272 A N 4.861 127.688 122.820 0.012 0.000 2.273 272 A HA 0.647 4.967 4.320 -0.000 0.000 0.320 272 A C -0.724 176.865 177.584 0.008 0.000 1.358 272 A CA -0.499 51.547 52.037 0.016 0.000 0.910 272 A CB 0.285 19.297 19.000 0.020 0.000 1.159 272 A HN 0.492 nan 8.150 nan 0.000 0.526 273 L N 2.709 123.936 121.223 0.007 0.000 2.281 273 L HA 0.374 4.713 4.340 -0.000 0.000 0.285 273 L C -0.028 176.846 176.870 0.006 0.000 1.074 273 L CA 0.248 55.090 54.840 0.003 0.000 0.817 273 L CB 0.448 42.507 42.059 -0.000 0.000 1.168 273 L HN 0.716 nan 8.230 nan 0.000 0.434 274 C N 1.201 120.504 119.300 0.004 0.000 2.486 274 C HA 0.671 5.131 4.460 -0.000 0.000 0.348 274 C C 1.637 176.628 174.990 0.003 0.000 1.203 274 C CA -0.638 58.383 59.018 0.005 0.000 1.911 274 C CB 1.413 29.156 27.740 0.004 0.000 2.340 274 C HN 0.937 nan 8.230 nan 0.000 0.511 275 A N 0.527 123.349 122.820 0.003 0.000 2.119 275 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 275 A C 0.545 178.129 177.584 0.001 0.000 1.153 275 A CA 1.351 53.390 52.037 0.002 0.000 0.692 275 A CB -0.312 18.690 19.000 0.003 0.000 0.799 275 A HN 0.991 nan 8.150 nan 0.000 0.458 276 D N -4.312 116.089 120.400 0.000 0.000 2.622 276 D HA 0.410 5.050 4.640 -0.000 0.000 0.255 276 D C 0.558 176.857 176.300 -0.001 0.000 1.246 276 D CA -0.004 53.996 54.000 -0.001 0.000 0.795 276 D CB 1.175 41.975 40.800 -0.001 0.000 1.369 276 D HN -0.018 nan 8.370 nan 0.000 0.425 277 A N 0.904 123.723 122.820 -0.001 0.000 1.908 277 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 277 A C 2.206 179.789 177.584 -0.002 0.000 1.181 277 A CA 2.776 54.812 52.037 -0.001 0.000 0.627 277 A CB -1.010 17.989 19.000 -0.001 0.000 0.818 277 A HN 0.749 nan 8.150 nan 0.000 0.445 278 A N -1.017 121.802 122.820 -0.003 0.000 1.902 278 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 278 A C 2.283 179.864 177.584 -0.005 0.000 1.181 278 A CA 2.313 54.347 52.037 -0.004 0.000 0.623 278 A CB -1.259 17.738 19.000 -0.005 0.000 0.818 278 A HN 0.450 nan 8.150 nan 0.000 0.443 279 T N -0.954 113.597 114.554 -0.004 0.000 2.915 279 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 279 T C 2.011 176.711 174.700 -0.002 0.000 1.071 279 T CA 1.126 63.224 62.100 -0.003 0.000 1.132 279 T CB -0.186 68.681 68.868 -0.001 0.000 0.878 279 T HN 0.480 nan 8.240 nan 0.000 0.479 280 R N 0.971 121.471 120.500 -0.000 0.000 2.075 280 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 280 R C 2.094 178.396 176.300 0.002 0.000 1.126 280 R CA 1.099 57.200 56.100 0.002 0.000 0.963 280 R CB -0.024 30.277 30.300 0.002 0.000 0.858 280 R HN 0.274 nan 8.270 nan 0.000 0.435 281 E N 0.760 120.959 120.200 -0.000 0.000 2.077 281 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 281 E C 2.045 178.642 176.600 -0.005 0.000 0.989 281 E CA 0.877 57.276 56.400 -0.001 0.000 0.800 281 E CB -0.245 29.453 29.700 -0.004 0.000 0.746 281 E HN 0.207 nan 8.360 nan 0.000 0.452 282 L N 0.797 122.014 121.223 -0.010 0.000 2.027 282 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 282 L C 2.374 179.236 176.870 -0.012 0.000 1.074 282 L CA 1.796 56.625 54.840 -0.019 0.000 0.745 282 L CB -1.162 40.884 42.059 -0.022 0.000 0.898 282 L HN 0.049 nan 8.230 nan 0.000 0.433 283 A N -1.208 121.611 122.820 -0.002 0.000 1.877 283 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 283 A C 2.290 179.885 177.584 0.018 0.000 1.186 283 A CA 1.753 53.795 52.037 0.009 0.000 0.620 283 A CB -0.588 18.419 19.000 0.012 0.000 0.822 283 A HN 0.428 nan 8.150 nan 0.000 0.443 284 Q N -0.076 119.734 119.800 0.016 0.000 2.084 284 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 284 Q C 1.933 177.949 176.000 0.028 0.000 0.978 284 Q CA 2.194 58.010 55.803 0.023 0.000 0.844 284 Q CB -0.961 27.788 28.738 0.019 0.000 0.898 284 Q HN 0.502 nan 8.270 nan 0.000 0.426 285 G N -0.272 108.538 108.800 0.017 0.000 2.404 285 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 285 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 285 G C 1.461 176.387 174.900 0.043 0.000 1.174 285 G CA 0.835 45.946 45.100 0.018 0.000 0.780 285 G HN 0.517 nan 8.290 nan 0.000 0.537 286 A N 0.272 123.104 122.820 0.021 0.000 2.015 286 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 286 A C 2.421 180.091 177.584 0.144 0.000 1.163 286 A CA 1.633 53.699 52.037 0.049 0.000 0.646 286 A CB -0.285 18.714 19.000 -0.002 0.000 0.806 286 A HN 0.404 nan 8.150 nan 0.000 0.448 287 M N -0.772 118.881 119.600 0.089 0.000 2.123 287 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 287 M C 2.551 178.888 176.300 0.061 0.000 1.069 287 M CA 1.316 56.661 55.300 0.075 0.000 1.133 287 M CB -0.327 32.306 32.600 0.056 0.000 1.356 287 M HN 0.421 nan 8.290 nan 0.000 0.415 288 A N 0.165 123.020 122.820 0.058 0.000 1.908 288 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 288 A C 2.037 179.622 177.584 0.003 0.000 1.181 288 A CA 1.542 53.590 52.037 0.019 0.000 0.627 288 A CB -1.091 17.922 19.000 0.022 0.000 0.818 288 A HN 0.564 nan 8.150 nan 0.000 0.445 289 F N 0.038 119.937 119.950 -0.085 0.000 2.134 289 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 289 F C 1.767 177.495 175.800 -0.119 0.000 1.097 289 F CA 1.643 59.585 58.000 -0.097 0.000 1.264 289 F CB -0.257 38.703 39.000 -0.067 0.000 1.001 289 F HN 0.154 nan 8.300 nan 0.000 0.479 290 L N 1.038 122.229 121.223 -0.054 0.000 2.046 290 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 290 L C 2.157 178.820 176.870 -0.344 0.000 1.077 290 L CA 1.629 56.355 54.840 -0.190 0.000 0.747 290 L CB -1.514 40.544 42.059 -0.001 0.000 0.896 290 L HN 0.151 nan 8.230 nan 0.000 0.432 291 N N -0.608 117.917 118.700 -0.292 0.000 2.120 291 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 291 N C 2.022 177.187 175.510 -0.575 0.000 1.024 291 N CA 1.077 53.854 53.050 -0.454 0.000 0.852 291 N CB -0.151 38.234 38.487 -0.171 0.000 1.003 291 N HN 0.193 nan 8.380 nan 0.000 0.424 292 R N 0.252 120.490 120.500 -0.437 0.000 2.091 292 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 292 R C 1.081 177.117 176.300 -0.440 0.000 1.136 292 R CA 1.170 57.011 56.100 -0.431 0.000 0.959 292 R CB 0.089 30.167 30.300 -0.370 0.000 0.856 292 R HN 0.251 nan 8.270 nan 0.000 0.437 293 Q N -0.898 118.573 119.800 -0.548 0.000 2.444 293 Q HA 0.014 4.354 4.340 -0.000 0.000 0.206 293 Q C 1.045 176.837 176.000 -0.348 0.000 0.948 293 Q CA 0.913 56.434 55.803 -0.471 0.000 0.946 293 Q CB 0.919 29.276 28.738 -0.634 0.000 1.027 293 Q HN 0.364 nan 8.270 nan 0.000 0.513 294 T N -0.952 113.334 114.554 -0.446 0.000 3.085 294 T HA 0.039 4.389 4.350 -0.000 0.000 0.241 294 T C 0.410 174.974 174.700 -0.228 0.000 0.988 294 T CA 0.577 62.449 62.100 -0.381 0.000 1.117 294 T CB 0.167 68.695 68.868 -0.567 0.000 0.978 294 T HN 0.396 nan 8.240 nan 0.000 0.454 295 Y N -0.861 119.406 120.300 -0.056 0.000 2.998 295 Y HA 0.667 5.217 4.550 -0.000 0.000 0.264 295 Y C 0.849 176.742 175.900 -0.012 0.000 1.092 295 Y CA -0.767 57.325 58.100 -0.014 0.000 1.247 295 Y CB -0.502 37.969 38.460 0.019 0.000 1.283 295 Y HN 0.012 nan 8.280 nan 0.000 0.605 296 S N 0.054 115.703 115.700 -0.086 0.000 4.141 296 S HA -0.293 4.177 4.470 -0.000 0.000 0.443 296 S C -0.241 174.196 174.600 -0.273 0.000 1.849 296 S CA 2.140 60.215 58.200 -0.208 0.000 4.221 296 S CB -1.326 61.849 63.200 -0.041 0.000 0.370 296 S HN 0.451 nan 8.310 nan 0.000 0.455 297 F N 4.020 124.082 119.950 0.186 0.000 2.522 297 F HA 0.618 5.145 4.527 -0.000 0.000 0.324 297 F C -2.157 173.804 175.800 0.268 0.000 1.077 297 F CA -1.953 56.167 58.000 0.201 0.000 0.944 297 F CB 1.163 40.256 39.000 0.155 0.000 1.175 297 F HN 0.082 nan 8.300 nan 0.000 0.468 298 P HA 0.291 nan 4.420 nan 0.000 0.279 298 P C -2.743 174.614 177.300 0.095 0.000 1.252 298 P CA -1.819 61.379 63.100 0.162 0.000 0.811 298 P CB 0.356 32.164 31.700 0.181 0.000 1.035 299 P HA 0.067 nan 4.420 nan 0.000 0.263 299 P C 0.215 177.523 177.300 0.013 0.000 1.195 299 P CA 0.144 63.242 63.100 -0.004 0.000 0.762 299 P CB 0.002 31.659 31.700 -0.072 0.000 0.799 300 F N 3.426 123.332 119.950 -0.073 0.000 2.220 300 F HA -0.052 4.475 4.527 -0.000 0.000 0.290 300 F C 2.363 178.085 175.800 -0.130 0.000 1.080 300 F CA 1.232 59.168 58.000 -0.106 0.000 1.318 300 F CB -0.529 38.434 39.000 -0.061 0.000 1.063 300 F HN 0.399 nan 8.300 nan 0.000 0.498 301 H N -0.126 118.993 119.070 0.082 0.000 2.289 301 H HA -0.152 4.404 4.556 -0.000 0.000 0.294 301 H C 2.426 177.602 175.328 -0.253 0.000 1.095 301 H CA 2.383 58.405 56.048 -0.043 0.000 1.256 301 H CB -0.900 28.875 29.762 0.022 0.000 1.359 301 H HN 0.367 nan 8.280 nan 0.000 0.487 302 G N -0.662 107.995 108.800 -0.238 0.000 2.408 302 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.217 302 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.217 302 G C 1.881 176.454 174.900 -0.545 0.000 1.150 302 G CA 0.781 45.682 45.100 -0.333 0.000 0.776 302 G HN 0.627 nan 8.290 nan 0.000 0.542 303 A N 0.781 123.167 122.820 -0.724 0.000 1.902 303 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 303 A C 2.208 179.261 177.584 -0.885 0.000 1.181 303 A CA 2.272 53.599 52.037 -1.183 0.000 0.623 303 A CB -0.343 17.750 19.000 -1.511 0.000 0.818 303 A HN 0.321 nan 8.150 nan 0.000 0.443 304 K N 0.213 120.074 120.400 -0.898 0.000 2.148 304 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 304 K C 1.529 177.828 176.600 -0.501 0.000 1.050 304 K CA 1.230 57.064 56.287 -0.755 0.000 0.942 304 K CB -0.526 31.356 32.500 -1.030 0.000 0.724 304 K HN 0.542 nan 8.250 nan 0.000 0.446 305 I N -0.502 119.749 120.570 -0.532 0.000 2.202 305 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 305 I C 1.960 177.853 176.117 -0.373 0.000 1.091 305 I CA 0.846 61.904 61.300 -0.404 0.000 1.368 305 I CB -0.234 37.536 38.000 -0.383 0.000 1.058 305 I HN -0.080 nan 8.210 nan 0.000 0.410 306 V N 1.101 120.719 119.914 -0.493 0.000 2.233 306 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 306 V C 2.664 178.567 176.094 -0.318 0.000 1.050 306 V CA 2.490 64.423 62.300 -0.611 0.000 1.010 306 V CB -0.947 30.510 31.823 -0.609 0.000 0.637 306 V HN 0.625 nan 8.190 nan 0.000 0.444 307 S N -0.835 114.774 115.700 -0.150 0.000 2.419 307 S HA -0.223 4.247 4.470 -0.000 0.000 0.235 307 S C 1.828 176.365 174.600 -0.106 0.000 1.019 307 S CA 1.932 60.086 58.200 -0.076 0.000 0.982 307 S CB -0.753 62.444 63.200 -0.004 0.000 0.789 307 S HN 0.620 nan 8.310 nan 0.000 0.490 308 T N 2.098 116.566 114.554 -0.143 0.000 2.812 308 T HA 0.055 4.405 4.350 -0.000 0.000 0.264 308 T C 1.922 176.575 174.700 -0.077 0.000 1.042 308 T CA 1.240 63.279 62.100 -0.102 0.000 1.140 308 T CB -0.472 68.327 68.868 -0.116 0.000 0.870 308 T HN 0.306 nan 8.240 nan 0.000 0.445 309 V N 1.486 121.338 119.914 -0.102 0.000 2.343 309 V HA -0.089 4.031 4.120 -0.000 0.000 0.247 309 V C 2.412 178.483 176.094 -0.038 0.000 1.051 309 V CA 1.227 63.492 62.300 -0.057 0.000 1.036 309 V CB -0.596 31.178 31.823 -0.081 0.000 0.654 309 V HN 0.301 nan 8.190 nan 0.000 0.451 310 L N 0.799 121.974 121.223 -0.079 0.000 2.109 310 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 310 L C 2.715 179.578 176.870 -0.013 0.000 1.086 310 L CA 2.567 57.381 54.840 -0.042 0.000 0.760 310 L CB -1.360 40.654 42.059 -0.076 0.000 0.910 310 L HN 0.641 nan 8.230 nan 0.000 0.437 311 T N -5.800 108.739 114.554 -0.026 0.000 3.067 311 T HA 0.007 4.356 4.350 -0.000 0.000 0.261 311 T C 0.903 175.603 174.700 -0.001 0.000 1.110 311 T CA 0.274 62.366 62.100 -0.013 0.000 1.113 311 T CB -0.475 68.381 68.868 -0.020 0.000 0.917 311 T HN 0.138 nan 8.240 nan 0.000 0.499 312 T N 3.904 118.459 114.554 0.002 0.000 2.762 312 T HA 0.329 4.679 4.350 -0.000 0.000 0.303 312 T C -1.853 172.864 174.700 0.028 0.000 0.977 312 T CA -1.216 60.891 62.100 0.012 0.000 0.961 312 T CB 1.506 70.380 68.868 0.009 0.000 0.944 312 T HN 0.026 nan 8.240 nan 0.000 0.481 313 P HA -0.218 nan 4.420 nan 0.000 0.216 313 P C 1.292 178.618 177.300 0.043 0.000 1.167 313 P CA 1.359 64.480 63.100 0.034 0.000 0.914 313 P CB 0.235 31.949 31.700 0.024 0.000 0.793 314 E N -1.133 119.089 120.200 0.036 0.000 2.085 314 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 314 E C 1.894 178.528 176.600 0.057 0.000 0.994 314 E CA 1.087 57.511 56.400 0.040 0.000 0.801 314 E CB -1.053 28.666 29.700 0.032 0.000 0.743 314 E HN 0.122 nan 8.360 nan 0.000 0.453 315 L N 0.460 121.720 121.223 0.063 0.000 2.023 315 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 315 L C 2.419 179.375 176.870 0.142 0.000 1.073 315 L CA 1.589 56.482 54.840 0.088 0.000 0.745 315 L CB -0.807 41.288 42.059 0.061 0.000 0.900 315 L HN 0.029 nan 8.230 nan 0.000 0.435 316 R N -0.445 120.136 120.500 0.136 0.000 2.103 316 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 316 R C 2.146 178.583 176.300 0.228 0.000 1.142 316 R CA 1.637 57.869 56.100 0.221 0.000 0.960 316 R CB -0.234 30.159 30.300 0.155 0.000 0.858 316 R HN 0.385 nan 8.270 nan 0.000 0.439 317 A N 0.766 123.660 122.820 0.123 0.000 1.865 317 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 317 A C 1.861 179.477 177.584 0.053 0.000 1.191 317 A CA 2.006 54.083 52.037 0.067 0.000 0.623 317 A CB -0.826 18.199 19.000 0.041 0.000 0.826 317 A HN 0.493 nan 8.150 nan 0.000 0.444 318 D N -1.969 118.477 120.400 0.078 0.000 2.178 318 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 318 D C 1.571 177.915 176.300 0.073 0.000 0.980 318 D CA 1.398 55.434 54.000 0.061 0.000 0.842 318 D CB -0.250 40.595 40.800 0.075 0.000 0.948 318 D HN 0.629 nan 8.370 nan 0.000 0.472 319 W N 0.778 122.047 121.300 -0.052 0.000 2.380 319 W HA -0.104 4.555 4.660 -0.000 0.000 0.317 319 W C 2.179 178.604 176.519 -0.158 0.000 1.196 319 W CA 1.492 58.777 57.345 -0.100 0.000 1.307 319 W CB -0.574 28.830 29.460 -0.094 0.000 1.157 319 W HN -0.091 nan 8.180 nan 0.000 0.483 320 M N 0.641 120.017 119.600 -0.374 0.000 2.149 320 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 320 M C 2.283 178.315 176.300 -0.447 0.000 1.064 320 M CA 2.094 57.021 55.300 -0.621 0.000 1.102 320 M CB -1.106 31.320 32.600 -0.289 0.000 1.369 320 M HN 0.195 nan 8.290 nan 0.000 0.408 321 A N 0.116 122.784 122.820 -0.253 0.000 1.877 321 A HA -0.220 4.099 4.320 -0.000 0.000 0.216 321 A C 2.007 179.459 177.584 -0.220 0.000 1.186 321 A CA 2.043 53.967 52.037 -0.189 0.000 0.620 321 A CB -0.767 18.173 19.000 -0.100 0.000 0.822 321 A HN 0.571 nan 8.150 nan 0.000 0.443 322 E N -0.471 119.591 120.200 -0.230 0.000 2.106 322 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 322 E C 1.981 178.377 176.600 -0.339 0.000 0.984 322 E CA 0.748 57.020 56.400 -0.212 0.000 0.806 322 E CB -0.166 29.460 29.700 -0.124 0.000 0.750 322 E HN 0.580 nan 8.360 nan 0.000 0.458 323 L N 0.847 121.738 121.223 -0.554 0.000 2.017 323 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 323 L C 2.564 179.108 176.870 -0.544 0.000 1.073 323 L CA 1.654 56.079 54.840 -0.692 0.000 0.745 323 L CB -0.271 41.163 42.059 -1.042 0.000 0.894 323 L HN 0.214 nan 8.230 nan 0.000 0.432 324 E N 0.316 120.248 120.200 -0.447 0.000 2.085 324 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 324 E C 1.971 178.432 176.600 -0.232 0.000 0.994 324 E CA 1.752 57.964 56.400 -0.314 0.000 0.801 324 E CB -0.144 29.406 29.700 -0.250 0.000 0.743 324 E HN 0.458 nan 8.360 nan 0.000 0.453 325 A N -0.049 122.648 122.820 -0.205 0.000 1.902 325 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 325 A C 2.525 180.033 177.584 -0.127 0.000 1.181 325 A CA 1.643 53.601 52.037 -0.133 0.000 0.623 325 A CB -0.757 18.183 19.000 -0.101 0.000 0.818 325 A HN 0.199 nan 8.150 nan 0.000 0.443 326 V N 0.001 119.792 119.914 -0.205 0.000 2.295 326 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 326 V C 2.640 178.637 176.094 -0.161 0.000 1.049 326 V CA 2.286 64.453 62.300 -0.221 0.000 1.024 326 V CB -0.811 30.720 31.823 -0.487 0.000 0.648 326 V HN 0.639 nan 8.190 nan 0.000 0.447 327 R N 0.118 120.475 120.500 -0.238 0.000 2.094 327 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 327 R C 2.516 178.775 176.300 -0.068 0.000 1.137 327 R CA 2.168 58.174 56.100 -0.156 0.000 0.943 327 R CB -0.401 29.767 30.300 -0.221 0.000 0.850 327 R HN 0.529 nan 8.270 nan 0.000 0.433 328 S N -0.440 115.212 115.700 -0.081 0.000 2.382 328 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 328 S C 1.859 176.451 174.600 -0.014 0.000 1.027 328 S CA 1.146 59.319 58.200 -0.045 0.000 0.991 328 S CB -0.397 62.770 63.200 -0.055 0.000 0.823 328 S HN 0.671 nan 8.310 nan 0.000 0.469 329 G N 1.635 110.433 108.800 -0.004 0.000 2.446 329 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 329 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 329 G C 1.384 176.316 174.900 0.053 0.000 1.168 329 G CA 0.851 45.971 45.100 0.034 0.000 0.771 329 G HN 0.409 nan 8.290 nan 0.000 0.551 330 M N -0.451 119.191 119.600 0.069 0.000 2.175 330 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 330 M C 2.456 178.785 176.300 0.049 0.000 1.063 330 M CA 0.792 56.140 55.300 0.081 0.000 1.119 330 M CB -0.293 32.373 32.600 0.111 0.000 1.377 330 M HN 0.258 nan 8.290 nan 0.000 0.415 331 L N 0.593 121.836 121.223 0.033 0.000 2.046 331 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 331 L C 2.394 179.274 176.870 0.016 0.000 1.077 331 L CA 1.892 56.746 54.840 0.024 0.000 0.747 331 L CB -0.473 41.593 42.059 0.012 0.000 0.896 331 L HN 0.141 nan 8.230 nan 0.000 0.432 332 R N -1.353 119.154 120.500 0.012 0.000 2.096 332 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 332 R C 2.076 178.380 176.300 0.007 0.000 1.127 332 R CA 1.212 57.316 56.100 0.006 0.000 0.968 332 R CB -0.439 29.864 30.300 0.006 0.000 0.861 332 R HN 0.255 nan 8.270 nan 0.000 0.440 333 L N 0.767 122.000 121.223 0.016 0.000 2.017 333 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 333 L C 2.299 179.170 176.870 0.001 0.000 1.073 333 L CA 1.733 56.581 54.840 0.012 0.000 0.745 333 L CB -0.682 41.393 42.059 0.027 0.000 0.894 333 L HN 0.068 nan 8.230 nan 0.000 0.432 334 R N -0.509 119.997 120.500 0.009 0.000 2.083 334 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 334 R C 2.154 178.440 176.300 -0.023 0.000 1.137 334 R CA 1.618 57.718 56.100 -0.001 0.000 0.951 334 R CB -0.370 29.943 30.300 0.022 0.000 0.851 334 R HN 0.504 nan 8.270 nan 0.000 0.434 335 E N 0.581 120.773 120.200 -0.014 0.000 2.038 335 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 335 E C 2.200 178.781 176.600 -0.031 0.000 1.000 335 E CA 1.305 57.693 56.400 -0.021 0.000 0.803 335 E CB -0.071 29.622 29.700 -0.012 0.000 0.750 335 E HN 0.388 nan 8.360 nan 0.000 0.448 336 Q N 0.269 120.053 119.800 -0.026 0.000 2.077 336 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 336 Q C 2.380 178.350 176.000 -0.049 0.000 0.989 336 Q CA 1.238 57.022 55.803 -0.031 0.000 0.853 336 Q CB -0.223 28.501 28.738 -0.023 0.000 0.907 336 Q HN 0.187 nan 8.270 nan 0.000 0.418 337 L N 0.672 121.860 121.223 -0.057 0.000 1.989 337 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 337 L C 2.200 179.001 176.870 -0.116 0.000 1.071 337 L CA 2.260 57.047 54.840 -0.088 0.000 0.749 337 L CB -0.966 41.042 42.059 -0.085 0.000 0.890 337 L HN 0.150 nan 8.230 nan 0.000 0.431 338 A N -0.542 122.214 122.820 -0.107 0.000 1.917 338 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 338 A C 2.338 179.874 177.584 -0.080 0.000 1.182 338 A CA 1.834 53.803 52.037 -0.115 0.000 0.633 338 A CB -1.652 17.286 19.000 -0.103 0.000 0.819 338 A HN 0.571 nan 8.150 nan 0.000 0.448 339 G N -0.571 108.192 108.800 -0.062 0.000 2.421 339 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 339 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 339 G C 1.441 176.309 174.900 -0.052 0.000 1.171 339 G CA 1.309 46.382 45.100 -0.046 0.000 0.775 339 G HN 0.587 nan 8.290 nan 0.000 0.543 340 E N 0.426 120.585 120.200 -0.068 0.000 2.058 340 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 340 E C 2.473 179.014 176.600 -0.099 0.000 0.997 340 E CA 0.938 57.292 56.400 -0.076 0.000 0.801 340 E CB -0.472 29.176 29.700 -0.087 0.000 0.746 340 E HN 0.434 nan 8.360 nan 0.000 0.450 341 L N -0.070 121.067 121.223 -0.143 0.000 2.141 341 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 341 L C 2.829 179.669 176.870 -0.050 0.000 1.094 341 L CA 1.259 55.983 54.840 -0.193 0.000 0.763 341 L CB -0.343 41.502 42.059 -0.357 0.000 0.908 341 L HN 0.150 nan 8.230 nan 0.000 0.437 342 R N 0.086 120.574 120.500 -0.019 0.000 2.066 342 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 342 R C 1.825 178.130 176.300 0.009 0.000 1.131 342 R CA 1.690 57.801 56.100 0.018 0.000 0.955 342 R CB -0.058 30.243 30.300 0.002 0.000 0.851 342 R HN 0.300 nan 8.270 nan 0.000 0.432 343 D N 0.596 120.990 120.400 -0.011 0.000 2.117 343 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 343 D C 1.988 178.285 176.300 -0.006 0.000 0.987 343 D CA 1.080 55.074 54.000 -0.009 0.000 0.829 343 D CB -0.098 40.692 40.800 -0.017 0.000 0.961 343 D HN 0.271 nan 8.370 nan 0.000 0.460 344 L N 0.800 122.012 121.223 -0.019 0.000 2.072 344 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 344 L C 2.485 179.363 176.870 0.013 0.000 1.079 344 L CA 1.266 56.096 54.840 -0.017 0.000 0.752 344 L CB -0.380 41.647 42.059 -0.054 0.000 0.906 344 L HN 0.055 nan 8.230 nan 0.000 0.436 345 S N -0.735 114.990 115.700 0.040 0.000 2.470 345 S HA 0.052 4.522 4.470 -0.000 0.000 0.225 345 S C 1.650 176.291 174.600 0.068 0.000 1.006 345 S CA 0.470 58.727 58.200 0.095 0.000 0.934 345 S CB 0.081 63.415 63.200 0.224 0.000 0.778 345 S HN 0.520 nan 8.310 nan 0.000 0.517 346 G N 1.051 109.879 108.800 0.046 0.000 2.153 346 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 346 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 346 G C 0.150 175.069 174.900 0.032 0.000 0.994 346 G CA 0.626 45.745 45.100 0.031 0.000 0.698 346 G HN 1.609 nan 8.290 nan 0.000 0.521 347 S N -2.244 113.484 115.700 0.046 0.000 2.705 347 S HA 0.701 5.170 4.470 -0.000 0.000 0.280 347 S C -0.586 174.038 174.600 0.039 0.000 1.174 347 S CA -0.197 58.022 58.200 0.032 0.000 0.823 347 S CB 2.073 65.286 63.200 0.022 0.000 1.162 347 S HN -0.061 nan 8.310 nan 0.000 0.487 348 D N -0.215 120.192 120.400 0.012 0.000 2.593 348 D HA 0.301 4.940 4.640 -0.000 0.000 0.241 348 D C 1.135 177.418 176.300 -0.028 0.000 1.257 348 D CA -0.095 53.908 54.000 0.005 0.000 0.828 348 D CB 0.305 41.104 40.800 -0.003 0.000 1.049 348 D HN 0.400 nan 8.370 nan 0.000 0.490 349 R N -0.244 120.207 120.500 -0.082 0.000 2.091 349 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 349 R C 1.163 177.311 176.300 -0.254 0.000 1.136 349 R CA 1.057 57.028 56.100 -0.215 0.000 0.959 349 R CB -0.108 29.933 30.300 -0.433 0.000 0.856 349 R HN 0.123 nan 8.270 nan 0.000 0.437 350 F N -0.069 119.812 119.950 -0.115 0.000 2.769 350 F HA 0.163 4.690 4.527 -0.000 0.000 0.304 350 F C 2.092 177.479 175.800 -0.689 0.000 1.158 350 F CA 0.150 57.847 58.000 -0.503 0.000 1.398 350 F CB -0.239 38.533 39.000 -0.380 0.000 1.094 350 F HN 0.088 nan 8.300 nan 0.000 0.553 351 G N 0.919 109.597 108.800 -0.203 0.000 2.462 351 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 351 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 351 G C 1.589 176.384 174.900 -0.174 0.000 1.121 351 G CA 1.001 46.015 45.100 -0.143 0.000 0.758 351 G HN 0.511 nan 8.290 nan 0.000 0.559 352 F N 0.903 120.818 119.950 -0.059 0.000 2.250 352 F HA -0.055 4.472 4.527 -0.000 0.000 0.301 352 F C 2.213 177.844 175.800 -0.281 0.000 1.077 352 F CA 0.638 58.549 58.000 -0.148 0.000 1.348 352 F CB -1.017 37.865 39.000 -0.196 0.000 1.040 352 F HN -0.005 nan 8.300 nan 0.000 0.509 353 V N 1.098 120.597 119.914 -0.691 0.000 2.453 353 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 353 V C 2.766 178.795 176.094 -0.109 0.000 1.068 353 V CA 1.954 64.035 62.300 -0.365 0.000 1.070 353 V CB -1.332 30.261 31.823 -0.384 0.000 0.664 353 V HN 0.616 nan 8.190 nan 0.000 0.461 354 A N -1.354 121.410 122.820 -0.094 0.000 2.132 354 A HA 0.003 4.323 4.320 -0.000 0.000 0.213 354 A C 2.102 179.715 177.584 0.050 0.000 1.154 354 A CA 0.604 52.634 52.037 -0.013 0.000 0.753 354 A CB -0.144 18.839 19.000 -0.028 0.000 0.826 354 A HN 0.580 nan 8.150 nan 0.000 0.469 355 E N -0.493 119.757 120.200 0.083 0.000 2.190 355 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 355 E C -0.070 176.685 176.600 0.258 0.000 0.978 355 E CA -0.081 56.409 56.400 0.151 0.000 0.839 355 E CB -0.142 29.658 29.700 0.165 0.000 0.787 355 E HN 0.747 nan 8.360 nan 0.000 0.473 356 H N 0.746 119.911 119.070 0.159 0.000 2.852 356 H HA 0.130 4.686 4.556 -0.000 0.000 0.362 356 H C 0.282 175.679 175.328 0.116 0.000 1.122 356 H CA -0.126 56.022 56.048 0.168 0.000 1.419 356 H CB 0.611 30.508 29.762 0.226 0.000 1.401 356 H HN -0.174 nan 8.280 nan 0.000 0.609 357 R N 0.618 121.236 120.500 0.196 0.000 2.795 357 R HA 0.490 4.830 4.340 -0.000 0.000 0.275 357 R C -0.065 176.274 176.300 0.064 0.000 0.981 357 R CA -0.218 55.955 56.100 0.122 0.000 0.917 357 R CB 2.041 32.407 30.300 0.110 0.000 1.202 357 R HN 1.042 nan 8.270 nan 0.000 0.469 358 G N 0.643 109.458 108.800 0.024 0.000 2.498 358 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.651 358 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.651 358 G C 0.334 175.129 174.900 -0.175 0.000 1.284 358 G CA -0.079 44.949 45.100 -0.120 0.000 0.950 358 G HN 0.587 nan 8.290 nan 0.000 0.511 359 M N -1.472 117.850 119.600 -0.464 0.000 2.502 359 M HA 0.578 5.058 4.480 -0.000 0.000 0.243 359 M C -0.028 175.961 176.300 -0.519 0.000 1.130 359 M CA 0.568 55.579 55.300 -0.481 0.000 1.055 359 M CB 0.190 32.438 32.600 -0.586 0.000 1.457 359 M HN 0.207 nan 8.290 nan 0.000 0.488 360 F N 0.597 120.489 119.950 -0.096 0.000 2.507 360 F HA 0.719 5.246 4.527 -0.000 0.000 0.327 360 F C -0.043 175.787 175.800 0.051 0.000 1.068 360 F CA -1.430 56.550 58.000 -0.034 0.000 0.965 360 F CB 1.974 40.923 39.000 -0.085 0.000 1.192 360 F HN -0.124 nan 8.300 nan 0.000 0.476 361 S N 1.281 117.182 115.700 0.334 0.000 2.603 361 S HA 0.393 4.863 4.470 -0.000 0.000 0.274 361 S C -1.003 173.761 174.600 0.275 0.000 1.168 361 S CA -0.796 57.631 58.200 0.378 0.000 0.963 361 S CB 1.718 65.179 63.200 0.435 0.000 1.078 361 S HN 0.633 nan 8.310 nan 0.000 0.477 362 R N 3.759 124.385 120.500 0.209 0.000 2.221 362 R HA 0.419 4.759 4.340 -0.000 0.000 0.327 362 R C 0.432 176.884 176.300 0.253 0.000 1.033 362 R CA -0.446 55.698 56.100 0.073 0.000 0.887 362 R CB 0.275 30.397 30.300 -0.296 0.000 1.057 362 R HN 0.698 nan 8.270 nan 0.000 0.455 363 L N 3.479 124.853 121.223 0.252 0.000 2.313 363 L HA 0.150 4.490 4.340 -0.000 0.000 0.214 363 L C 1.304 178.332 176.870 0.263 0.000 1.119 363 L CA 0.905 55.956 54.840 0.351 0.000 0.809 363 L CB 0.006 42.251 42.059 0.310 0.000 0.933 363 L HN 1.109 nan 8.230 nan 0.000 0.449 364 G N 0.073 108.999 108.800 0.209 0.000 2.132 364 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.228 364 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.228 364 G C 0.200 175.181 174.900 0.136 0.000 1.000 364 G CA -0.072 45.137 45.100 0.180 0.000 0.693 364 G HN 0.491 nan 8.290 nan 0.000 0.515 365 A N 0.474 123.373 122.820 0.131 0.000 2.310 365 A HA 0.853 5.172 4.320 -0.000 0.000 0.299 365 A C 0.945 178.573 177.584 0.074 0.000 1.147 365 A CA 0.789 52.888 52.037 0.103 0.000 0.818 365 A CB 0.519 19.579 19.000 0.100 0.000 1.096 365 A HN 1.776 nan 8.150 nan 0.000 0.495 366 T N 0.335 114.925 114.554 0.061 0.000 2.766 366 T HA 0.320 4.670 4.350 -0.000 0.000 0.295 366 T C -1.857 172.864 174.700 0.036 0.000 1.024 366 T CA -0.982 61.145 62.100 0.046 0.000 1.018 366 T CB 0.370 69.262 68.868 0.039 0.000 1.002 366 T HN 0.304 nan 8.240 nan 0.000 0.532 367 P HA -0.076 nan 4.420 nan 0.000 0.216 367 P C 1.493 178.803 177.300 0.016 0.000 1.150 367 P CA 1.051 64.161 63.100 0.018 0.000 0.837 367 P CB 0.056 31.764 31.700 0.013 0.000 0.786 368 E N -0.077 120.135 120.200 0.021 0.000 2.077 368 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 368 E C 1.927 178.543 176.600 0.027 0.000 0.989 368 E CA 1.212 57.624 56.400 0.021 0.000 0.800 368 E CB -0.232 29.483 29.700 0.023 0.000 0.746 368 E HN 0.289 nan 8.360 nan 0.000 0.452 369 Q N -0.170 119.651 119.800 0.035 0.000 2.172 369 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 369 Q C 2.311 178.332 176.000 0.036 0.000 0.964 369 Q CA 1.269 57.098 55.803 0.044 0.000 0.855 369 Q CB 0.217 28.988 28.738 0.055 0.000 0.918 369 Q HN 0.208 nan 8.270 nan 0.000 0.444 370 V N 1.206 121.136 119.914 0.025 0.000 2.407 370 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 370 V C 2.196 178.281 176.094 -0.014 0.000 1.055 370 V CA 1.916 64.221 62.300 0.009 0.000 1.049 370 V CB -0.405 31.423 31.823 0.007 0.000 0.662 370 V HN 0.281 nan 8.190 nan 0.000 0.455 371 K N -0.157 120.237 120.400 -0.010 0.000 2.062 371 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 371 K C 2.425 179.019 176.600 -0.011 0.000 1.051 371 K CA 1.054 57.325 56.287 -0.026 0.000 0.941 371 K CB -0.105 32.387 32.500 -0.013 0.000 0.719 371 K HN 0.243 nan 8.250 nan 0.000 0.440 372 R N 0.416 120.930 120.500 0.024 0.000 2.096 372 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 372 R C 2.255 178.623 176.300 0.114 0.000 1.127 372 R CA 1.477 57.612 56.100 0.058 0.000 0.968 372 R CB -0.311 30.035 30.300 0.076 0.000 0.861 372 R HN 0.303 nan 8.270 nan 0.000 0.440 373 I N 0.730 121.361 120.570 0.102 0.000 2.179 373 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 373 I C 2.677 178.872 176.117 0.130 0.000 1.088 373 I CA 1.335 62.725 61.300 0.150 0.000 1.357 373 I CB -0.315 37.708 38.000 0.038 0.000 1.051 373 I HN 0.170 nan 8.210 nan 0.000 0.409 374 K N 1.361 121.741 120.400 -0.033 0.000 2.002 374 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 374 K C 1.961 178.504 176.600 -0.095 0.000 1.048 374 K CA 1.726 57.893 56.287 -0.200 0.000 0.930 374 K CB -0.051 32.165 32.500 -0.474 0.000 0.714 374 K HN 0.318 nan 8.250 nan 0.000 0.438 375 E N 0.309 120.474 120.200 -0.060 0.000 2.077 375 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 375 E C 2.028 178.604 176.600 -0.040 0.000 0.989 375 E CA 1.475 57.855 56.400 -0.035 0.000 0.800 375 E CB 0.043 29.727 29.700 -0.027 0.000 0.746 375 E HN 0.444 nan 8.360 nan 0.000 0.452 376 E N -0.559 119.622 120.200 -0.032 0.000 2.170 376 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 376 E C 1.120 177.462 176.600 -0.429 0.000 0.981 376 E CA 0.628 56.896 56.400 -0.219 0.000 0.830 376 E CB 0.193 29.758 29.700 -0.225 0.000 0.775 376 E HN 0.207 nan 8.360 nan 0.000 0.470 377 F N -1.005 118.946 119.950 0.002 0.000 2.706 377 F HA 0.316 4.843 4.527 -0.000 0.000 0.313 377 F C 1.374 177.206 175.800 0.053 0.000 1.096 377 F CA 0.246 58.258 58.000 0.021 0.000 1.219 377 F CB 1.274 40.283 39.000 0.016 0.000 1.051 377 F HN 0.009 nan 8.300 nan 0.000 0.568 378 G N 1.692 110.604 108.800 0.187 0.000 2.168 378 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.257 378 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.257 378 G C 0.185 175.312 174.900 0.379 0.000 0.997 378 G CA 0.112 45.362 45.100 0.251 0.000 0.708 378 G HN 0.348 nan 8.290 nan 0.000 0.520 379 I N 0.408 121.136 120.570 0.264 0.000 2.315 379 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 379 I C -0.018 176.217 176.117 0.198 0.000 1.006 379 I CA -1.030 60.432 61.300 0.270 0.000 1.265 379 I CB 0.733 38.823 38.000 0.150 0.000 1.387 379 I HN -0.014 nan 8.210 nan 0.000 0.475 380 Y N 7.075 127.451 120.300 0.126 0.000 2.361 380 Y HA 0.677 5.226 4.550 -0.000 0.000 0.332 380 Y C 0.334 176.243 175.900 0.016 0.000 1.101 380 Y CA -0.859 57.291 58.100 0.084 0.000 1.137 380 Y CB 1.612 40.141 38.460 0.116 0.000 1.207 380 Y HN 0.480 nan 8.280 nan 0.000 0.463 381 M N -0.340 119.334 119.600 0.123 0.000 2.813 381 M HA 0.714 5.194 4.480 -0.000 0.000 0.270 381 M C -1.740 174.588 176.300 0.046 0.000 1.267 381 M CA -1.247 54.095 55.300 0.069 0.000 0.822 381 M CB 1.311 33.942 32.600 0.052 0.000 1.671 381 M HN 0.132 nan 8.290 nan 0.000 0.468 382 V N 1.735 121.659 119.914 0.017 0.000 2.843 382 V HA 0.208 4.328 4.120 -0.000 0.000 0.305 382 V C 1.601 177.693 176.094 -0.004 0.000 1.065 382 V CA 0.920 63.216 62.300 -0.006 0.000 1.116 382 V CB 0.943 32.735 31.823 -0.052 0.000 0.968 382 V HN 1.103 nan 8.190 nan 0.000 0.487 383 G N 2.204 111.001 108.800 -0.006 0.000 2.516 383 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.221 383 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.221 383 G C 0.791 175.688 174.900 -0.005 0.000 1.107 383 G CA 0.868 45.966 45.100 -0.004 0.000 0.747 383 G HN 0.956 nan 8.290 nan 0.000 0.567 384 D N -0.467 119.923 120.400 -0.017 0.000 2.358 384 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 384 D C 1.237 177.532 176.300 -0.007 0.000 1.123 384 D CA 0.654 54.643 54.000 -0.019 0.000 0.833 384 D CB -0.604 40.167 40.800 -0.048 0.000 0.946 384 D HN 0.457 nan 8.370 nan 0.000 0.505 385 S N -0.996 114.710 115.700 0.011 0.000 3.672 385 S HA -0.308 4.162 4.470 -0.000 0.000 0.319 385 S C 0.247 174.873 174.600 0.043 0.000 1.151 385 S CA 0.345 58.569 58.200 0.039 0.000 0.911 385 S CB -2.539 60.703 63.200 0.071 0.000 0.939 385 S HN 0.679 nan 8.310 nan 0.000 0.524 386 R N 1.335 121.839 120.500 0.007 0.000 2.265 386 R HA 0.694 5.034 4.340 -0.000 0.000 0.314 386 R C 0.530 176.866 176.300 0.060 0.000 1.053 386 R CA -0.308 55.797 56.100 0.008 0.000 0.931 386 R CB 0.347 30.587 30.300 -0.100 0.000 1.024 386 R HN 0.720 nan 8.270 nan 0.000 0.457 387 I N 0.645 121.298 120.570 0.139 0.000 2.797 387 I HA 0.453 4.623 4.170 -0.000 0.000 0.307 387 I C -0.790 175.491 176.117 0.272 0.000 1.033 387 I CA -1.132 60.264 61.300 0.159 0.000 1.071 387 I CB 2.091 40.164 38.000 0.122 0.000 1.255 387 I HN 0.422 nan 8.210 nan 0.000 0.445 388 N N 4.362 123.197 118.700 0.226 0.000 2.457 388 N HA 0.277 5.017 4.740 -0.000 0.000 0.250 388 N C 0.756 176.311 175.510 0.075 0.000 0.982 388 N CA -0.504 52.667 53.050 0.202 0.000 0.941 388 N CB 1.323 39.927 38.487 0.196 0.000 1.120 388 N HN 0.680 nan 8.380 nan 0.000 0.505 389 I N 2.633 123.227 120.570 0.041 0.000 2.264 389 I HA -0.221 3.948 4.170 -0.000 0.000 0.248 389 I C 2.209 178.341 176.117 0.026 0.000 1.111 389 I CA 0.907 62.228 61.300 0.035 0.000 1.382 389 I CB -1.654 36.368 38.000 0.036 0.000 1.060 389 I HN 0.554 nan 8.210 nan 0.000 0.418 390 A N 0.953 123.785 122.820 0.021 0.000 2.076 390 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 390 A C 2.386 179.935 177.584 -0.058 0.000 1.160 390 A CA 1.638 53.680 52.037 0.009 0.000 0.653 390 A CB -1.181 17.823 19.000 0.007 0.000 0.801 390 A HN 0.467 nan 8.150 nan 0.000 0.455 391 G N -1.334 107.443 108.800 -0.039 0.000 2.813 391 G HA2 0.295 4.255 3.960 -0.000 0.000 0.209 391 G HA3 0.295 4.255 3.960 -0.000 0.000 0.209 391 G C 0.521 175.403 174.900 -0.029 0.000 1.150 391 G CA -0.067 45.003 45.100 -0.050 0.000 0.785 391 G HN 0.286 nan 8.290 nan 0.000 0.535 392 L N 0.879 122.095 121.223 -0.012 0.000 2.439 392 L HA 0.464 4.804 4.340 -0.000 0.000 0.259 392 L C 0.072 176.937 176.870 -0.008 0.000 1.129 392 L CA -0.228 54.608 54.840 -0.006 0.000 0.803 392 L CB 0.926 42.984 42.059 -0.001 0.000 1.161 392 L HN 0.520 nan 8.230 nan 0.000 0.462 393 N N -2.088 116.608 118.700 -0.007 0.000 3.116 393 N HA 0.142 4.882 4.740 -0.000 0.000 0.244 393 N C -0.224 175.284 175.510 -0.004 0.000 1.485 393 N CA -0.632 52.416 53.050 -0.005 0.000 0.884 393 N CB 0.397 38.879 38.487 -0.007 0.000 1.415 393 N HN 0.252 nan 8.380 nan 0.000 0.524 394 D N -0.670 119.729 120.400 -0.002 0.000 2.228 394 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 394 D C 0.614 176.913 176.300 -0.002 0.000 0.988 394 D CA 1.529 55.527 54.000 -0.003 0.000 0.864 394 D CB -0.193 40.606 40.800 -0.001 0.000 0.928 394 D HN 0.573 nan 8.370 nan 0.000 0.469 395 N N -1.450 117.251 118.700 0.001 0.000 2.336 395 N HA -0.050 4.690 4.740 -0.000 0.000 0.177 395 N C 1.661 177.176 175.510 0.009 0.000 1.018 395 N CA 1.218 54.272 53.050 0.006 0.000 0.878 395 N CB 0.245 38.738 38.487 0.010 0.000 0.997 395 N HN 0.170 nan 8.380 nan 0.000 0.433 396 T N -0.686 113.873 114.554 0.007 0.000 2.978 396 T HA 0.107 4.457 4.350 -0.000 0.000 0.262 396 T C 1.888 176.584 174.700 -0.007 0.000 1.063 396 T CA 0.322 62.429 62.100 0.011 0.000 1.140 396 T CB -0.373 68.504 68.868 0.016 0.000 0.886 396 T HN 0.066 nan 8.240 nan 0.000 0.470 397 I N 2.295 122.855 120.570 -0.017 0.000 2.118 397 I HA -0.123 4.046 4.170 -0.000 0.000 0.241 397 I C -0.549 175.537 176.117 -0.053 0.000 1.070 397 I CA 1.540 62.817 61.300 -0.038 0.000 1.327 397 I CB -1.190 36.789 38.000 -0.036 0.000 1.034 397 I HN 0.217 nan 8.210 nan 0.000 0.405 398 P HA -0.151 nan 4.420 nan 0.000 0.218 398 P C 1.706 178.977 177.300 -0.047 0.000 1.148 398 P CA 1.517 64.592 63.100 -0.042 0.000 0.822 398 P CB -0.013 31.676 31.700 -0.018 0.000 0.784 399 I N -1.626 118.928 120.570 -0.028 0.000 2.233 399 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 399 I C 2.425 178.475 176.117 -0.111 0.000 1.093 399 I CA 1.070 62.359 61.300 -0.018 0.000 1.380 399 I CB -0.700 37.326 38.000 0.042 0.000 1.067 399 I HN -0.088 nan 8.210 nan 0.000 0.413 400 L N 0.884 122.045 121.223 -0.103 0.000 2.042 400 L HA -0.253 4.086 4.340 -0.000 0.000 0.210 400 L C 2.825 179.556 176.870 -0.232 0.000 1.076 400 L CA 1.844 56.593 54.840 -0.152 0.000 0.749 400 L CB -0.408 41.593 42.059 -0.095 0.000 0.893 400 L HN 0.292 nan 8.230 nan 0.000 0.432 401 A N 0.071 122.766 122.820 -0.208 0.000 1.865 401 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 401 A C 2.389 179.810 177.584 -0.272 0.000 1.191 401 A CA 2.017 53.899 52.037 -0.258 0.000 0.623 401 A CB -0.745 18.137 19.000 -0.198 0.000 0.826 401 A HN 0.492 nan 8.150 nan 0.000 0.444 402 R N -0.325 120.042 120.500 -0.222 0.000 2.083 402 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 402 R C 2.300 178.351 176.300 -0.415 0.000 1.137 402 R CA 1.699 57.674 56.100 -0.209 0.000 0.951 402 R CB -0.506 29.739 30.300 -0.092 0.000 0.851 402 R HN 0.440 nan 8.270 nan 0.000 0.434 403 A N 1.429 123.812 122.820 -0.728 0.000 1.851 403 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 403 A C 2.238 179.485 177.584 -0.562 0.000 1.195 403 A CA 1.724 53.022 52.037 -1.231 0.000 0.622 403 A CB -0.673 17.672 19.000 -1.093 0.000 0.831 403 A HN 0.393 nan 8.150 nan 0.000 0.444 404 I N -0.461 119.889 120.570 -0.366 0.000 2.113 404 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 404 I C 2.408 178.450 176.117 -0.125 0.000 1.064 404 I CA 1.792 62.963 61.300 -0.214 0.000 1.320 404 I CB -0.370 37.447 38.000 -0.305 0.000 1.028 404 I HN 0.334 nan 8.210 nan 0.000 0.406 405 I N 0.153 120.621 120.570 -0.171 0.000 2.252 405 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 405 I C 2.495 178.610 176.117 -0.002 0.000 1.102 405 I CA 1.146 62.418 61.300 -0.046 0.000 1.385 405 I CB -0.191 37.769 38.000 -0.068 0.000 1.064 405 I HN 0.184 nan 8.210 nan 0.000 0.414 406 E N 0.451 120.629 120.200 -0.037 0.000 2.268 406 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 406 E C 1.788 178.445 176.600 0.095 0.000 0.995 406 E CA 0.803 57.240 56.400 0.063 0.000 0.836 406 E CB 0.073 29.880 29.700 0.178 0.000 0.763 406 E HN 0.249 nan 8.360 nan 0.000 0.491 407 V N -0.575 119.373 119.914 0.056 0.000 3.623 407 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 407 V C 1.161 177.300 176.094 0.075 0.000 1.248 407 V CA 0.594 62.943 62.300 0.082 0.000 1.156 407 V CB -0.478 31.386 31.823 0.068 0.000 0.870 407 V HN 0.420 nan 8.190 nan 0.000 0.453 408 G N 0.901 109.748 108.800 0.077 0.000 2.298 408 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.287 408 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.287 408 G C 0.007 174.970 174.900 0.105 0.000 1.075 408 G CA 0.330 45.482 45.100 0.087 0.000 0.960 408 G HN 0.348 nan 8.290 nan 0.000 0.502 409 V N 0.000 120.006 119.914 0.153 0.000 2.409 409 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 409 V CA 0.000 62.416 62.300 0.194 0.000 1.235 409 V CB 0.000 31.973 31.823 0.250 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556