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 2d0i_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRPKVGVLLK MKREALEELK KYADVEIILY PSGEELKGVI GRFDGIIVSP DATA SEQUENCE TTKITREVLE NAERLKVISC HSAGYDNIDL EEATKRGIYV TKVSGLLSEA DATA SEQUENCE VAEFTVGLII NLMRKIHYAD KFIRRGEWES HAKIWTGFKR IESLYGKKVG DATA SEQUENCE ILGMGAIGKA IARRLIPFGV KLYYWSRHRK VNVEKELKAR YMDIDELLEK DATA SEQUENCE SDIVILALPL TRDTYHIINE ERVKKLEGKY LVNIGRGALV DEKAVTEAIK DATA SEQUENCE QGKLKGYATD VFEKEPVREH ELFKYEWETV LTPHYAGLAL EAQEDVGFRA DATA SEQUENCE VENLLKVLRG EVPEDLVNKE VLEVRPIENV KML 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 R N 1.825 122.353 120.500 0.048 0.000 2.055 2 R HA 0.173 4.513 4.340 -0.000 0.000 0.228 2 R C -1.315 175.012 176.300 0.045 0.000 1.143 2 R CA 0.940 57.063 56.100 0.039 0.000 0.945 2 R CB -0.553 29.767 30.300 0.034 0.000 0.841 2 R HN 0.251 nan 8.270 nan 0.000 0.429 3 P HA 0.024 nan 4.420 nan 0.000 0.269 3 P C -1.417 175.933 177.300 0.083 0.000 1.209 3 P CA 0.424 63.560 63.100 0.060 0.000 0.776 3 P CB 0.728 32.460 31.700 0.053 0.000 0.876 4 K N 1.804 122.273 120.400 0.116 0.000 2.307 4 K HA 0.435 4.755 4.320 -0.000 0.000 0.263 4 K C -1.313 175.437 176.600 0.249 0.000 0.973 4 K CA -0.782 55.616 56.287 0.185 0.000 0.846 4 K CB 1.007 33.628 32.500 0.203 0.000 1.100 4 K HN 0.174 nan 8.250 nan 0.000 0.438 5 V N 2.859 122.856 119.914 0.138 0.000 2.495 5 V HA 0.476 4.595 4.120 -0.000 0.000 0.298 5 V C 0.283 176.175 176.094 -0.336 0.000 1.031 5 V CA -0.846 61.431 62.300 -0.039 0.000 0.871 5 V CB 1.734 33.534 31.823 -0.038 0.000 0.988 5 V HN 0.925 nan 8.190 nan 0.000 0.432 6 G N 3.404 111.677 108.800 -0.879 0.000 2.347 6 G HA2 0.522 4.481 3.960 -0.000 0.000 0.314 6 G HA3 0.522 4.481 3.960 -0.000 0.000 0.314 6 G C -0.740 173.820 174.900 -0.567 0.000 1.126 6 G CA -0.305 44.040 45.100 -1.259 0.000 0.929 6 G HN 0.535 nan 8.290 nan 0.000 0.441 7 V N 4.653 124.346 119.914 -0.369 0.000 2.334 7 V HA 0.148 4.268 4.120 -0.000 0.000 0.267 7 V C 0.912 176.840 176.094 -0.278 0.000 1.040 7 V CA -0.290 61.856 62.300 -0.257 0.000 0.866 7 V CB 1.067 32.779 31.823 -0.186 0.000 1.019 7 V HN 0.723 nan 8.190 nan 0.000 0.468 8 L N 6.522 127.577 121.223 -0.280 0.000 2.653 8 L HA 0.370 4.710 4.340 -0.000 0.000 0.232 8 L C 0.201 176.758 176.870 -0.522 0.000 1.169 8 L CA 0.451 55.104 54.840 -0.312 0.000 0.951 8 L CB -0.510 41.424 42.059 -0.208 0.000 1.181 8 L HN 0.609 nan 8.230 nan 0.000 0.460 9 L N -3.879 117.025 121.223 -0.531 0.000 2.510 9 L HA 0.673 5.012 4.340 -0.000 0.000 0.252 9 L C -0.658 175.948 176.870 -0.439 0.000 1.091 9 L CA -1.265 53.129 54.840 -0.744 0.000 0.888 9 L CB 1.339 43.148 42.059 -0.415 0.000 1.507 9 L HN -0.340 nan 8.230 nan 0.000 0.407 10 K N 1.577 121.837 120.400 -0.234 0.000 2.250 10 K HA 0.571 4.891 4.320 -0.000 0.000 0.280 10 K C -0.951 175.577 176.600 -0.120 0.000 1.098 10 K CA 0.034 56.266 56.287 -0.092 0.000 0.916 10 K CB 0.191 32.728 32.500 0.061 0.000 1.209 10 K HN 0.698 nan 8.250 nan 0.000 0.461 11 M N 2.724 122.242 119.600 -0.135 0.000 2.613 11 M HA 0.365 4.845 4.480 -0.000 0.000 0.301 11 M C 0.203 176.457 176.300 -0.078 0.000 1.205 11 M CA -1.084 54.146 55.300 -0.117 0.000 0.950 11 M CB 1.072 33.607 32.600 -0.109 0.000 1.585 11 M HN 0.234 nan 8.290 nan 0.000 0.490 12 K N 1.533 121.884 120.400 -0.082 0.000 2.412 12 K HA 0.063 4.383 4.320 -0.000 0.000 0.281 12 K C 0.726 177.261 176.600 -0.108 0.000 1.027 12 K CA 0.255 56.484 56.287 -0.097 0.000 0.989 12 K CB 0.474 32.884 32.500 -0.149 0.000 0.935 12 K HN 0.616 nan 8.250 nan 0.000 0.475 13 R N 2.365 122.829 120.500 -0.060 0.000 2.112 13 R HA -0.262 4.077 4.340 -0.000 0.000 0.242 13 R C 1.019 177.298 176.300 -0.034 0.000 1.137 13 R CA 2.207 58.285 56.100 -0.036 0.000 0.944 13 R CB 0.088 30.382 30.300 -0.009 0.000 0.857 13 R HN 0.541 nan 8.270 nan 0.000 0.435 14 E N 0.142 120.329 120.200 -0.022 0.000 2.130 14 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 14 E C 1.798 178.390 176.600 -0.012 0.000 0.998 14 E CA 1.678 58.114 56.400 0.059 0.000 0.806 14 E CB -0.333 29.501 29.700 0.223 0.000 0.738 14 E HN 0.538 nan 8.360 nan 0.000 0.459 15 A N 0.457 123.079 122.820 -0.331 0.000 1.873 15 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 15 A C 2.232 179.762 177.584 -0.090 0.000 1.186 15 A CA 1.087 52.894 52.037 -0.384 0.000 0.616 15 A CB -0.654 18.043 19.000 -0.506 0.000 0.823 15 A HN 0.204 nan 8.150 nan 0.000 0.442 16 L N -0.444 120.734 121.223 -0.074 0.000 2.042 16 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 16 L C 2.677 179.553 176.870 0.009 0.000 1.076 16 L CA 1.294 56.116 54.840 -0.029 0.000 0.749 16 L CB -0.618 41.417 42.059 -0.039 0.000 0.893 16 L HN 0.351 nan 8.230 nan 0.000 0.432 17 E N 0.016 120.229 120.200 0.020 0.000 2.058 17 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 17 E C 1.968 178.605 176.600 0.062 0.000 0.997 17 E CA 1.339 57.761 56.400 0.036 0.000 0.801 17 E CB -0.201 29.527 29.700 0.047 0.000 0.746 17 E HN 0.386 nan 8.360 nan 0.000 0.450 18 E N 0.965 121.239 120.200 0.124 0.000 2.058 18 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 18 E C 2.063 178.788 176.600 0.209 0.000 0.997 18 E CA 0.709 57.223 56.400 0.190 0.000 0.801 18 E CB -0.425 29.447 29.700 0.287 0.000 0.746 18 E HN 0.172 nan 8.360 nan 0.000 0.450 19 L N 0.959 122.275 121.223 0.155 0.000 2.046 19 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 19 L C 1.915 178.858 176.870 0.123 0.000 1.077 19 L CA 1.948 56.880 54.840 0.153 0.000 0.747 19 L CB -0.358 41.743 42.059 0.071 0.000 0.896 19 L HN 0.025 nan 8.230 nan 0.000 0.432 20 K N -0.522 119.909 120.400 0.052 0.000 2.280 20 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 20 K C 1.900 178.474 176.600 -0.043 0.000 1.047 20 K CA 1.169 57.462 56.287 0.011 0.000 0.942 20 K CB -0.081 32.417 32.500 -0.003 0.000 0.739 20 K HN 0.409 nan 8.250 nan 0.000 0.457 21 K N -0.434 119.893 120.400 -0.121 0.000 2.288 21 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 21 K C 1.114 177.425 176.600 -0.482 0.000 1.048 21 K CA 1.122 57.199 56.287 -0.350 0.000 0.956 21 K CB 0.134 32.295 32.500 -0.565 0.000 0.746 21 K HN 0.235 nan 8.250 nan 0.000 0.461 22 Y N -0.611 119.697 120.300 0.012 0.000 2.483 22 Y HA 0.330 4.880 4.550 -0.000 0.000 0.258 22 Y C 0.637 176.543 175.900 0.009 0.000 1.083 22 Y CA -0.459 57.646 58.100 0.009 0.000 1.283 22 Y CB 0.897 39.362 38.460 0.007 0.000 1.178 22 Y HN -0.101 nan 8.280 nan 0.000 0.515 23 A N -0.776 122.125 122.820 0.135 0.000 2.566 23 A HA 0.516 4.836 4.320 -0.000 0.000 0.292 23 A C -1.571 176.049 177.584 0.060 0.000 1.112 23 A CA -0.838 51.254 52.037 0.093 0.000 0.707 23 A CB 0.824 19.881 19.000 0.095 0.000 1.302 23 A HN -0.047 nan 8.150 nan 0.000 0.409 24 D N 1.152 121.589 120.400 0.061 0.000 2.371 24 D HA 0.396 5.036 4.640 -0.000 0.000 0.256 24 D C -0.390 175.950 176.300 0.067 0.000 1.193 24 D CA 0.597 54.631 54.000 0.057 0.000 0.881 24 D CB 1.234 42.073 40.800 0.065 0.000 1.143 24 D HN 0.185 nan 8.370 nan 0.000 0.473 25 V N 2.923 122.864 119.914 0.044 0.000 2.483 25 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 25 V C 0.266 176.379 176.094 0.032 0.000 1.035 25 V CA -0.674 61.640 62.300 0.023 0.000 0.896 25 V CB 1.964 33.784 31.823 -0.004 0.000 0.986 25 V HN 0.413 nan 8.190 nan 0.000 0.447 26 E N 3.740 123.952 120.200 0.021 0.000 2.218 26 E HA 0.531 4.881 4.350 -0.000 0.000 0.263 26 E C -1.348 175.221 176.600 -0.053 0.000 0.879 26 E CA -0.605 55.826 56.400 0.052 0.000 0.762 26 E CB 1.657 31.506 29.700 0.248 0.000 1.166 26 E HN 0.631 nan 8.360 nan 0.000 0.415 27 I N 6.105 126.649 120.570 -0.043 0.000 2.304 27 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 27 I C -0.228 175.846 176.117 -0.073 0.000 1.018 27 I CA -0.368 60.878 61.300 -0.090 0.000 1.260 27 I CB 0.786 38.739 38.000 -0.079 0.000 1.390 27 I HN 0.454 nan 8.210 nan 0.000 0.475 28 I N 7.746 128.246 120.570 -0.116 0.000 2.563 28 I HA 0.248 4.418 4.170 -0.000 0.000 0.276 28 I C -0.299 175.717 176.117 -0.168 0.000 1.074 28 I CA -0.442 60.809 61.300 -0.082 0.000 1.124 28 I CB 0.952 38.939 38.000 -0.022 0.000 1.225 28 I HN 0.366 nan 8.210 nan 0.000 0.482 29 L N 6.749 127.864 121.223 -0.180 0.000 2.500 29 L HA 0.096 4.435 4.340 -0.000 0.000 0.272 29 L C -0.236 176.505 176.870 -0.215 0.000 1.149 29 L CA -0.266 54.369 54.840 -0.342 0.000 0.897 29 L CB -0.586 41.386 42.059 -0.145 0.000 1.178 29 L HN 0.524 nan 8.230 nan 0.000 0.473 30 Y N 2.721 123.001 120.300 -0.033 0.000 2.980 30 Y HA -0.195 4.355 4.550 -0.000 0.000 0.199 30 Y C -1.690 174.205 175.900 -0.008 0.000 1.319 30 Y CA -0.787 57.300 58.100 -0.023 0.000 0.877 30 Y CB -1.987 36.459 38.460 -0.024 0.000 1.259 30 Y HN 0.502 nan 8.280 nan 0.000 0.437 31 P HA 0.206 nan 4.420 nan 0.000 0.274 31 P C 0.214 177.552 177.300 0.063 0.000 1.231 31 P CA -0.070 63.060 63.100 0.051 0.000 0.790 31 P CB 1.496 33.214 31.700 0.029 0.000 0.951 32 S N 0.480 116.213 115.700 0.054 0.000 2.624 32 S HA 0.295 4.764 4.470 -0.000 0.000 0.263 32 S C 1.798 176.424 174.600 0.043 0.000 1.287 32 S CA 0.020 58.248 58.200 0.048 0.000 0.990 32 S CB 0.141 63.365 63.200 0.039 0.000 0.950 32 S HN 0.592 nan 8.310 nan 0.000 0.561 33 G N 0.167 108.990 108.800 0.038 0.000 2.440 33 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 33 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 33 G C 1.188 176.108 174.900 0.033 0.000 1.154 33 G CA 0.832 45.953 45.100 0.035 0.000 0.767 33 G HN 0.846 nan 8.290 nan 0.000 0.552 34 E N 0.255 120.473 120.200 0.029 0.000 2.072 34 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 34 E C 2.465 179.082 176.600 0.029 0.000 0.985 34 E CA 0.917 57.333 56.400 0.026 0.000 0.801 34 E CB -0.070 29.643 29.700 0.021 0.000 0.750 34 E HN 0.565 nan 8.360 nan 0.000 0.452 35 E N 0.574 120.794 120.200 0.033 0.000 2.110 35 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 35 E C 2.008 178.636 176.600 0.048 0.000 0.988 35 E CA 0.598 57.020 56.400 0.037 0.000 0.804 35 E CB 0.019 29.742 29.700 0.039 0.000 0.745 35 E HN 0.072 nan 8.360 nan 0.000 0.458 36 L N 1.392 122.646 121.223 0.052 0.000 2.109 36 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 36 L C 1.672 178.582 176.870 0.066 0.000 1.086 36 L CA 1.705 56.586 54.840 0.069 0.000 0.760 36 L CB -0.047 42.048 42.059 0.061 0.000 0.910 36 L HN -0.121 nan 8.230 nan 0.000 0.437 37 K N -0.695 119.732 120.400 0.046 0.000 2.147 37 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 37 K C 1.802 178.418 176.600 0.026 0.000 1.049 37 K CA 1.123 57.432 56.287 0.036 0.000 0.936 37 K CB -0.504 32.012 32.500 0.027 0.000 0.722 37 K HN 0.517 nan 8.250 nan 0.000 0.446 38 G N 0.435 109.249 108.800 0.024 0.000 2.813 38 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.209 38 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.209 38 G C 1.281 176.180 174.900 -0.003 0.000 1.150 38 G CA 0.643 45.749 45.100 0.009 0.000 0.785 38 G HN 0.264 nan 8.290 nan 0.000 0.535 39 V N -2.783 117.141 119.914 0.017 0.000 3.539 39 V HA 0.316 4.436 4.120 -0.000 0.000 0.262 39 V C 2.178 178.240 176.094 -0.053 0.000 1.381 39 V CA 0.186 62.477 62.300 -0.016 0.000 1.060 39 V CB -0.156 31.714 31.823 0.078 0.000 0.842 39 V HN 0.048 nan 8.190 nan 0.000 0.445 40 I N 3.755 124.375 120.570 0.082 0.000 2.236 40 I HA -0.124 4.046 4.170 -0.000 0.000 0.249 40 I C 2.343 178.478 176.117 0.029 0.000 1.102 40 I CA 2.242 63.640 61.300 0.164 0.000 1.365 40 I CB -0.866 37.213 38.000 0.131 0.000 1.051 40 I HN 0.340 nan 8.210 nan 0.000 0.420 41 G N 0.658 109.428 108.800 -0.051 0.000 2.499 41 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.221 41 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.221 41 G C 1.666 176.474 174.900 -0.153 0.000 1.109 41 G CA 0.906 45.963 45.100 -0.072 0.000 0.749 41 G HN 0.632 nan 8.290 nan 0.000 0.568 42 R N -1.034 119.251 120.500 -0.358 0.000 2.299 42 R HA 0.202 4.541 4.340 -0.000 0.000 0.197 42 R C -0.223 175.800 176.300 -0.462 0.000 0.971 42 R CA -0.088 55.733 56.100 -0.465 0.000 1.030 42 R CB -0.193 29.722 30.300 -0.641 0.000 0.932 42 R HN 0.203 nan 8.270 nan 0.000 0.477 43 F N 1.571 121.523 119.950 0.004 0.000 2.408 43 F HA 0.289 4.815 4.527 -0.000 0.000 0.344 43 F C 0.929 176.735 175.800 0.009 0.000 1.112 43 F CA -1.489 56.515 58.000 0.005 0.000 1.096 43 F CB 1.393 40.395 39.000 0.004 0.000 1.129 43 F HN -0.150 nan 8.300 nan 0.000 0.486 44 D N 1.518 122.048 120.400 0.216 0.000 2.289 44 D HA 0.147 4.787 4.640 -0.000 0.000 0.207 44 D C 0.905 177.269 176.300 0.107 0.000 0.966 44 D CA 0.719 54.791 54.000 0.119 0.000 0.868 44 D CB 0.601 41.452 40.800 0.084 0.000 0.943 44 D HN 0.678 nan 8.370 nan 0.000 0.514 45 G N 0.535 109.410 108.800 0.126 0.000 2.646 45 G HA2 0.561 4.521 3.960 -0.000 0.000 0.291 45 G HA3 0.561 4.521 3.960 -0.000 0.000 0.291 45 G C -1.437 173.454 174.900 -0.014 0.000 1.445 45 G CA -0.757 44.377 45.100 0.057 0.000 0.814 45 G HN 0.090 nan 8.290 nan 0.000 0.495 46 I N -2.223 118.319 120.570 -0.046 0.000 2.913 46 I HA 0.738 4.908 4.170 -0.000 0.000 0.302 46 I C -1.292 174.778 176.117 -0.080 0.000 1.246 46 I CA -1.455 59.765 61.300 -0.134 0.000 1.010 46 I CB 2.596 40.522 38.000 -0.123 0.000 1.259 46 I HN 0.373 nan 8.210 nan 0.000 0.434 47 I N 4.668 125.175 120.570 -0.105 0.000 2.389 47 I HA 0.589 4.759 4.170 -0.000 0.000 0.288 47 I C -0.835 175.246 176.117 -0.060 0.000 0.999 47 I CA -1.021 60.252 61.300 -0.044 0.000 1.129 47 I CB 2.037 40.019 38.000 -0.030 0.000 1.288 47 I HN 0.435 nan 8.210 nan 0.000 0.444 48 V N 5.929 125.841 119.914 -0.003 0.000 2.789 48 V HA 0.614 4.733 4.120 -0.000 0.000 0.311 48 V C -0.080 176.041 176.094 0.046 0.000 1.073 48 V CA -0.215 62.080 62.300 -0.008 0.000 0.921 48 V CB 2.510 34.339 31.823 0.009 0.000 1.009 48 V HN 0.861 nan 8.190 nan 0.000 0.426 49 S N 5.083 120.801 115.700 0.029 0.000 2.687 49 S HA 0.599 5.069 4.470 -0.000 0.000 0.283 49 S C -2.004 172.651 174.600 0.091 0.000 1.170 49 S CA -1.178 57.069 58.200 0.078 0.000 1.008 49 S CB 1.405 64.659 63.200 0.091 0.000 1.026 49 S HN 0.606 nan 8.310 nan 0.000 0.541 50 P HA -0.130 nan 4.420 nan 0.000 0.217 50 P C 1.566 178.905 177.300 0.064 0.000 1.151 50 P CA 1.542 64.682 63.100 0.066 0.000 0.849 50 P CB -0.166 31.559 31.700 0.041 0.000 0.787 51 T N -2.106 112.491 114.554 0.072 0.000 2.962 51 T HA -0.045 4.305 4.350 -0.000 0.000 0.270 51 T C 0.549 175.301 174.700 0.087 0.000 1.088 51 T CA 1.054 63.194 62.100 0.067 0.000 1.127 51 T CB -0.790 68.107 68.868 0.049 0.000 0.883 51 T HN 0.073 nan 8.240 nan 0.000 0.493 52 T N 3.611 118.225 114.554 0.099 0.000 2.771 52 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 52 T C -0.521 174.217 174.700 0.063 0.000 0.954 52 T CA -0.680 61.468 62.100 0.080 0.000 1.045 52 T CB 1.088 69.994 68.868 0.062 0.000 0.917 52 T HN -0.003 nan 8.240 nan 0.000 0.484 53 K N 3.479 123.913 120.400 0.055 0.000 2.240 53 K HA 0.374 4.694 4.320 -0.000 0.000 0.271 53 K C -0.426 176.203 176.600 0.049 0.000 1.018 53 K CA -0.772 55.546 56.287 0.052 0.000 0.874 53 K CB 1.357 33.883 32.500 0.045 0.000 1.098 53 K HN 0.434 nan 8.250 nan 0.000 0.458 54 I N 4.312 124.914 120.570 0.052 0.000 2.268 54 I HA 0.021 4.190 4.170 -0.000 0.000 0.290 54 I C 0.981 177.126 176.117 0.046 0.000 1.125 54 I CA -0.255 61.075 61.300 0.050 0.000 1.236 54 I CB -0.661 37.371 38.000 0.054 0.000 1.469 54 I HN 0.504 nan 8.210 nan 0.000 0.512 55 T N 1.808 116.386 114.554 0.040 0.000 2.816 55 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 55 T C 1.362 176.080 174.700 0.031 0.000 0.993 55 T CA -0.574 61.547 62.100 0.034 0.000 0.994 55 T CB 1.654 70.539 68.868 0.028 0.000 1.025 55 T HN 0.584 nan 8.240 nan 0.000 0.529 56 R N 0.735 121.251 120.500 0.026 0.000 2.105 56 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 56 R C 2.230 178.543 176.300 0.021 0.000 1.135 56 R CA 1.857 57.971 56.100 0.022 0.000 0.967 56 R CB -0.313 29.997 30.300 0.017 0.000 0.861 56 R HN 0.869 nan 8.270 nan 0.000 0.442 57 E N 0.102 120.314 120.200 0.021 0.000 2.150 57 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 57 E C 1.951 178.565 176.600 0.024 0.000 0.985 57 E CA 1.135 57.547 56.400 0.020 0.000 0.814 57 E CB -0.322 29.389 29.700 0.018 0.000 0.752 57 E HN 0.288 nan 8.360 nan 0.000 0.466 58 V N 1.789 121.720 119.914 0.030 0.000 2.407 58 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 58 V C 2.551 178.668 176.094 0.038 0.000 1.041 58 V CA 1.063 63.385 62.300 0.037 0.000 1.040 58 V CB -0.461 31.388 31.823 0.043 0.000 0.671 58 V HN 0.177 nan 8.190 nan 0.000 0.455 59 L N -0.215 121.030 121.223 0.036 0.000 2.275 59 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 59 L C 2.423 179.311 176.870 0.029 0.000 1.119 59 L CA 1.261 56.122 54.840 0.035 0.000 0.790 59 L CB -0.595 41.483 42.059 0.032 0.000 0.919 59 L HN 0.421 nan 8.230 nan 0.000 0.443 60 E N 0.233 120.447 120.200 0.023 0.000 2.265 60 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 60 E C 1.024 177.634 176.600 0.016 0.000 0.996 60 E CA 0.739 57.149 56.400 0.018 0.000 0.832 60 E CB -0.013 29.696 29.700 0.015 0.000 0.756 60 E HN 0.606 nan 8.360 nan 0.000 0.491 61 N N -0.024 118.689 118.700 0.020 0.000 2.214 61 N HA 0.130 4.870 4.740 -0.000 0.000 0.214 61 N C -0.123 175.400 175.510 0.020 0.000 1.132 61 N CA -0.100 52.960 53.050 0.016 0.000 0.856 61 N CB 1.120 39.616 38.487 0.015 0.000 1.020 61 N HN -0.060 nan 8.380 nan 0.000 0.509 62 A N 1.233 124.072 122.820 0.031 0.000 3.135 62 A HA 0.121 4.440 4.320 -0.000 0.000 0.253 62 A C 1.256 178.860 177.584 0.033 0.000 1.638 62 A CA -0.317 51.747 52.037 0.044 0.000 1.295 62 A CB -0.320 18.714 19.000 0.056 0.000 1.106 62 A HN 0.212 nan 8.150 nan 0.000 0.648 63 E N 1.029 121.238 120.200 0.015 0.000 2.095 63 E HA -0.296 4.053 4.350 -0.000 0.000 0.212 63 E C 1.575 178.185 176.600 0.016 0.000 1.044 63 E CA 2.031 58.436 56.400 0.008 0.000 0.857 63 E CB -0.138 29.556 29.700 -0.010 0.000 0.764 63 E HN 0.876 nan 8.360 nan 0.000 0.462 64 R N 0.375 120.886 120.500 0.020 0.000 2.546 64 R HA 0.246 4.586 4.340 -0.000 0.000 0.320 64 R C 0.005 176.338 176.300 0.054 0.000 1.021 64 R CA -0.438 55.679 56.100 0.030 0.000 1.088 64 R CB -0.030 30.280 30.300 0.017 0.000 1.278 64 R HN -0.022 nan 8.270 nan 0.000 0.557 65 L N 2.232 123.495 121.223 0.068 0.000 2.462 65 L HA 0.086 4.425 4.340 -0.000 0.000 0.272 65 L C 0.442 177.361 176.870 0.082 0.000 1.166 65 L CA 0.852 55.745 54.840 0.087 0.000 0.880 65 L CB 0.809 42.922 42.059 0.091 0.000 1.142 65 L HN 0.160 nan 8.230 nan 0.000 0.473 66 K N 3.259 123.709 120.400 0.084 0.000 2.424 66 K HA 0.294 4.614 4.320 -0.000 0.000 0.198 66 K C -0.685 175.993 176.600 0.130 0.000 1.190 66 K CA -0.005 56.340 56.287 0.097 0.000 0.935 66 K CB 1.031 33.559 32.500 0.046 0.000 1.087 66 K HN 0.401 nan 8.250 nan 0.000 0.524 67 V N 1.534 121.501 119.914 0.089 0.000 2.971 67 V HA 0.492 4.611 4.120 -0.000 0.000 0.309 67 V C -1.948 174.185 176.094 0.065 0.000 1.130 67 V CA -0.867 61.488 62.300 0.092 0.000 0.964 67 V CB 2.046 33.891 31.823 0.036 0.000 1.029 67 V HN 0.069 nan 8.190 nan 0.000 0.427 68 I N 4.841 125.450 120.570 0.065 0.000 2.439 68 I HA 0.400 4.570 4.170 -0.000 0.000 0.283 68 I C -0.291 175.849 176.117 0.039 0.000 1.023 68 I CA -0.295 61.032 61.300 0.044 0.000 1.100 68 I CB 1.983 40.011 38.000 0.047 0.000 1.238 68 I HN 0.610 nan 8.210 nan 0.000 0.445 69 S N 5.991 121.708 115.700 0.028 0.000 2.420 69 S HA 0.349 4.818 4.470 -0.000 0.000 0.313 69 S C -0.325 174.306 174.600 0.052 0.000 1.079 69 S CA -0.472 57.747 58.200 0.032 0.000 1.104 69 S CB 0.227 63.439 63.200 0.020 0.000 0.969 69 S HN 0.666 nan 8.310 nan 0.000 0.471 70 C N 5.851 125.192 119.300 0.068 0.000 2.566 70 C HA 0.236 4.696 4.460 -0.000 0.000 0.393 70 C C 0.982 176.037 174.990 0.109 0.000 1.309 70 C CA -0.655 58.424 59.018 0.102 0.000 1.801 70 C CB -0.959 26.862 27.740 0.134 0.000 2.493 70 C HN 0.880 nan 8.230 nan 0.000 0.575 71 H N 3.439 122.524 119.070 0.024 0.000 2.768 71 H HA 0.313 4.869 4.556 -0.000 0.000 0.219 71 H C 0.095 175.438 175.328 0.024 0.000 1.898 71 H CA 0.581 56.636 56.048 0.013 0.000 1.313 71 H CB -0.303 29.456 29.762 -0.006 0.000 1.701 71 H HN 0.924 nan 8.280 nan 0.000 0.534 72 S N -0.364 115.376 115.700 0.067 0.000 2.645 72 S HA 0.382 4.851 4.470 -0.000 0.000 0.268 72 S C 0.483 175.117 174.600 0.056 0.000 1.110 72 S CA -0.396 57.843 58.200 0.066 0.000 0.823 72 S CB 0.543 63.801 63.200 0.096 0.000 1.091 72 S HN 0.176 nan 8.310 nan 0.000 0.466 73 A N 0.571 123.419 122.820 0.046 0.000 2.016 73 A HA 0.581 4.900 4.320 -0.000 0.000 0.217 73 A C 1.220 178.861 177.584 0.095 0.000 1.162 73 A CA 1.096 53.169 52.037 0.060 0.000 0.662 73 A CB -1.087 17.932 19.000 0.030 0.000 0.812 73 A HN 1.520 nan 8.150 nan 0.000 0.450 74 G N -2.188 106.644 108.800 0.053 0.000 2.511 74 G HA2 0.463 4.423 3.960 -0.000 0.000 0.316 74 G HA3 0.463 4.423 3.960 -0.000 0.000 0.316 74 G C -0.196 174.739 174.900 0.059 0.000 1.210 74 G CA 0.076 45.148 45.100 -0.047 0.000 0.969 74 G HN 0.768 nan 8.290 nan 0.000 0.492 75 Y N -1.990 118.342 120.300 0.052 0.000 2.892 75 Y HA 0.272 4.822 4.550 -0.000 0.000 0.242 75 Y C 0.748 176.678 175.900 0.051 0.000 1.080 75 Y CA -0.596 57.533 58.100 0.049 0.000 1.147 75 Y CB -0.343 38.142 38.460 0.043 0.000 1.229 75 Y HN 0.438 nan 8.280 nan 0.000 0.633 76 D N -0.009 120.353 120.400 -0.064 0.000 2.349 76 D HA -0.115 4.525 4.640 -0.000 0.000 0.224 76 D C 0.463 176.795 176.300 0.055 0.000 1.029 76 D CA 0.521 54.517 54.000 -0.006 0.000 0.879 76 D CB -0.082 40.693 40.800 -0.042 0.000 0.906 76 D HN 0.589 nan 8.370 nan 0.000 0.528 77 N N 1.086 119.831 118.700 0.075 0.000 2.336 77 N HA -0.009 4.731 4.740 -0.000 0.000 0.189 77 N C 0.090 175.650 175.510 0.085 0.000 1.113 77 N CA -0.067 53.028 53.050 0.073 0.000 0.858 77 N CB 0.428 38.958 38.487 0.072 0.000 0.970 77 N HN 0.161 nan 8.380 nan 0.000 0.471 78 I N 0.731 121.369 120.570 0.113 0.000 2.509 78 I HA 0.196 4.366 4.170 -0.000 0.000 0.293 78 I C -0.266 175.912 176.117 0.101 0.000 1.020 78 I CA -0.924 60.440 61.300 0.106 0.000 1.088 78 I CB 1.759 39.834 38.000 0.125 0.000 1.267 78 I HN -0.104 nan 8.210 nan 0.000 0.430 79 D N 6.621 127.063 120.400 0.070 0.000 2.470 79 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 79 D C 1.317 177.649 176.300 0.054 0.000 1.196 79 D CA -0.224 53.811 54.000 0.060 0.000 0.979 79 D CB 0.575 41.400 40.800 0.042 0.000 1.059 79 D HN 0.475 nan 8.370 nan 0.000 0.515 80 L N 1.538 122.803 121.223 0.070 0.000 2.083 80 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 80 L C 2.056 178.934 176.870 0.014 0.000 1.083 80 L CA 0.745 55.607 54.840 0.036 0.000 0.752 80 L CB -0.510 41.566 42.059 0.028 0.000 0.899 80 L HN 0.213 nan 8.230 nan 0.000 0.433 81 E N 0.475 120.691 120.200 0.026 0.000 2.110 81 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 81 E C 2.137 178.740 176.600 0.005 0.000 0.988 81 E CA 1.340 57.748 56.400 0.013 0.000 0.804 81 E CB 0.019 29.733 29.700 0.022 0.000 0.745 81 E HN 0.441 nan 8.360 nan 0.000 0.458 82 E N 0.654 120.862 120.200 0.013 0.000 2.152 82 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 82 E C 1.730 178.334 176.600 0.006 0.000 0.983 82 E CA 1.101 57.508 56.400 0.011 0.000 0.818 82 E CB -0.078 29.633 29.700 0.018 0.000 0.758 82 E HN 0.231 nan 8.360 nan 0.000 0.467 83 A N -0.581 122.242 122.820 0.005 0.000 1.929 83 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 83 A C 2.381 179.948 177.584 -0.028 0.000 1.176 83 A CA 1.827 53.864 52.037 -0.001 0.000 0.628 83 A CB -0.854 18.147 19.000 0.001 0.000 0.816 83 A HN 0.316 nan 8.150 nan 0.000 0.444 84 T N -0.279 114.248 114.554 -0.044 0.000 2.746 84 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 84 T C 1.978 176.647 174.700 -0.053 0.000 1.039 84 T CA 1.687 63.742 62.100 -0.075 0.000 1.142 84 T CB -0.178 68.648 68.868 -0.070 0.000 0.866 84 T HN 0.614 nan 8.240 nan 0.000 0.444 85 K N 0.995 121.379 120.400 -0.027 0.000 2.103 85 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 85 K C 1.935 178.529 176.600 -0.011 0.000 1.048 85 K CA 1.192 57.470 56.287 -0.016 0.000 0.930 85 K CB -0.001 32.496 32.500 -0.005 0.000 0.716 85 K HN 0.193 nan 8.250 nan 0.000 0.444 86 R N -0.533 119.963 120.500 -0.005 0.000 2.335 86 R HA 0.081 4.421 4.340 -0.000 0.000 0.223 86 R C 0.577 176.884 176.300 0.012 0.000 0.940 86 R CA 0.461 56.566 56.100 0.007 0.000 1.086 86 R CB 0.306 30.616 30.300 0.016 0.000 1.073 86 R HN 0.459 nan 8.270 nan 0.000 0.504 87 G N 1.781 110.575 108.800 -0.010 0.000 2.249 87 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 87 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 87 G C 0.093 175.017 174.900 0.040 0.000 1.036 87 G CA 0.023 45.120 45.100 -0.005 0.000 0.824 87 G HN 0.318 nan 8.290 nan 0.000 0.504 88 I N 0.387 120.964 120.570 0.012 0.000 2.315 88 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 88 I C 0.319 176.450 176.117 0.024 0.000 1.006 88 I CA -1.106 60.237 61.300 0.072 0.000 1.265 88 I CB 0.620 38.652 38.000 0.053 0.000 1.387 88 I HN 0.024 nan 8.210 nan 0.000 0.475 89 Y N 5.634 125.925 120.300 -0.015 0.000 2.377 89 Y HA 0.282 4.832 4.550 -0.000 0.000 0.330 89 Y C 0.264 176.144 175.900 -0.033 0.000 1.108 89 Y CA -0.173 57.910 58.100 -0.029 0.000 1.308 89 Y CB 0.837 39.280 38.460 -0.029 0.000 1.216 89 Y HN 0.182 nan 8.280 nan 0.000 0.518 90 V N 3.456 123.387 119.914 0.028 0.000 2.487 90 V HA 0.580 4.699 4.120 -0.000 0.000 0.298 90 V C -0.174 175.893 176.094 -0.044 0.000 1.028 90 V CA -0.795 61.498 62.300 -0.011 0.000 0.860 90 V CB 1.850 33.634 31.823 -0.065 0.000 0.991 90 V HN 0.873 nan 8.190 nan 0.000 0.427 91 T N 1.801 116.345 114.554 -0.017 0.000 2.906 91 T HA 0.836 5.185 4.350 -0.000 0.000 0.295 91 T C -0.827 173.872 174.700 -0.003 0.000 1.075 91 T CA -0.936 61.149 62.100 -0.026 0.000 1.005 91 T CB 2.523 71.395 68.868 0.006 0.000 1.136 91 T HN 0.792 nan 8.240 nan 0.000 0.498 92 K N 0.087 120.492 120.400 0.008 0.000 2.433 92 K HA 0.796 5.116 4.320 -0.000 0.000 0.252 92 K C -1.424 175.201 176.600 0.041 0.000 1.015 92 K CA -1.158 55.173 56.287 0.072 0.000 0.860 92 K CB 1.859 34.471 32.500 0.187 0.000 1.359 92 K HN 0.374 nan 8.250 nan 0.000 0.452 93 V N 1.626 121.560 119.914 0.034 0.000 2.439 93 V HA 0.209 4.329 4.120 -0.000 0.000 0.282 93 V C -0.071 176.031 176.094 0.012 0.000 1.039 93 V CA -0.223 62.077 62.300 0.001 0.000 0.913 93 V CB 1.178 32.971 31.823 -0.050 0.000 0.983 93 V HN 0.944 nan 8.190 nan 0.000 0.460 94 S N 2.504 118.209 115.700 0.007 0.000 3.976 94 S HA 0.724 5.194 4.470 -0.000 0.000 0.189 94 S C 1.015 175.616 174.600 0.002 0.000 0.917 94 S CA 0.487 58.692 58.200 0.009 0.000 1.552 94 S CB 0.348 63.554 63.200 0.009 0.000 0.676 94 S HN 1.497 nan 8.310 nan 0.000 0.738 95 G N 1.428 110.229 108.800 0.002 0.000 2.596 95 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.295 95 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.295 95 G C 0.618 175.521 174.900 0.005 0.000 1.240 95 G CA 0.484 45.586 45.100 0.003 0.000 0.985 95 G HN 0.539 nan 8.290 nan 0.000 0.555 96 L N 0.134 121.362 121.223 0.009 0.000 2.362 96 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 96 L C 2.893 179.767 176.870 0.006 0.000 1.134 96 L CA 1.127 55.974 54.840 0.011 0.000 0.807 96 L CB -0.501 41.570 42.059 0.020 0.000 0.927 96 L HN 0.478 nan 8.230 nan 0.000 0.447 97 L N -0.581 120.641 121.223 -0.001 0.000 2.056 97 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 97 L C 2.571 179.437 176.870 -0.007 0.000 1.078 97 L CA 1.731 56.566 54.840 -0.009 0.000 0.749 97 L CB -0.406 41.643 42.059 -0.017 0.000 0.901 97 L HN 0.052 nan 8.230 nan 0.000 0.433 98 S N -0.320 115.380 115.700 -0.001 0.000 2.356 98 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 98 S C 1.765 176.366 174.600 0.002 0.000 1.032 98 S CA 1.254 59.456 58.200 0.002 0.000 1.005 98 S CB -0.378 62.826 63.200 0.006 0.000 0.867 98 S HN 0.498 nan 8.310 nan 0.000 0.449 99 E N 1.799 122.002 120.200 0.004 0.000 2.058 99 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 99 E C 2.396 179.004 176.600 0.013 0.000 0.997 99 E CA 1.224 57.629 56.400 0.008 0.000 0.801 99 E CB -0.653 29.053 29.700 0.010 0.000 0.746 99 E HN 0.503 nan 8.360 nan 0.000 0.450 100 A N 1.143 123.969 122.820 0.011 0.000 1.908 100 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 100 A C 2.662 180.257 177.584 0.018 0.000 1.181 100 A CA 1.680 53.726 52.037 0.015 0.000 0.627 100 A CB -0.726 18.274 19.000 -0.001 0.000 0.818 100 A HN 0.142 nan 8.150 nan 0.000 0.445 101 V N -0.227 119.681 119.914 -0.010 0.000 2.307 101 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 101 V C 3.054 179.167 176.094 0.031 0.000 1.045 101 V CA 1.874 64.165 62.300 -0.016 0.000 1.024 101 V CB -1.244 30.557 31.823 -0.036 0.000 0.651 101 V HN 0.614 nan 8.190 nan 0.000 0.449 102 A N -0.307 122.522 122.820 0.015 0.000 1.933 102 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 102 A C 2.290 179.877 177.584 0.005 0.000 1.175 102 A CA 2.070 54.110 52.037 0.005 0.000 0.628 102 A CB -0.475 18.524 19.000 -0.002 0.000 0.814 102 A HN 0.670 nan 8.150 nan 0.000 0.444 103 E N -1.286 118.929 120.200 0.025 0.000 2.028 103 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 103 E C 1.826 178.434 176.600 0.013 0.000 0.988 103 E CA 1.249 57.660 56.400 0.018 0.000 0.799 103 E CB -0.328 29.394 29.700 0.036 0.000 0.755 103 E HN 0.550 nan 8.360 nan 0.000 0.447 104 F N 1.609 121.491 119.950 -0.113 0.000 2.161 104 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 104 F C 2.292 177.993 175.800 -0.165 0.000 1.089 104 F CA 2.056 59.961 58.000 -0.158 0.000 1.282 104 F CB -0.372 38.503 39.000 -0.209 0.000 1.010 104 F HN 0.043 nan 8.300 nan 0.000 0.485 105 T N -0.309 114.279 114.554 0.056 0.000 2.708 105 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 105 T C 2.131 176.730 174.700 -0.168 0.000 1.037 105 T CA 1.652 63.723 62.100 -0.048 0.000 1.146 105 T CB -0.706 68.144 68.868 -0.030 0.000 0.865 105 T HN 0.116 nan 8.240 nan 0.000 0.435 106 V N 1.504 121.313 119.914 -0.175 0.000 2.490 106 V HA -0.107 4.013 4.120 -0.000 0.000 0.250 106 V C 2.833 178.753 176.094 -0.290 0.000 1.061 106 V CA 1.820 63.962 62.300 -0.263 0.000 1.064 106 V CB -1.377 30.284 31.823 -0.270 0.000 0.670 106 V HN 0.611 nan 8.190 nan 0.000 0.461 107 G N -0.191 108.437 108.800 -0.286 0.000 2.418 107 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 107 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 107 G C 1.567 176.242 174.900 -0.375 0.000 1.158 107 G CA 0.811 45.710 45.100 -0.335 0.000 0.771 107 G HN 0.473 nan 8.290 nan 0.000 0.545 108 L N -0.009 120.969 121.223 -0.408 0.000 2.093 108 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 108 L C 2.849 179.530 176.870 -0.315 0.000 1.085 108 L CA 0.543 55.160 54.840 -0.371 0.000 0.755 108 L CB -0.344 41.529 42.059 -0.311 0.000 0.904 108 L HN 0.208 nan 8.230 nan 0.000 0.435 109 I N 0.084 120.479 120.570 -0.292 0.000 2.142 109 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 109 I C 2.420 178.352 176.117 -0.308 0.000 1.078 109 I CA 1.643 62.766 61.300 -0.294 0.000 1.343 109 I CB -0.266 37.554 38.000 -0.299 0.000 1.046 109 I HN 0.152 nan 8.210 nan 0.000 0.405 110 I N 0.618 121.011 120.570 -0.295 0.000 2.286 110 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 110 I C 2.062 178.057 176.117 -0.202 0.000 1.115 110 I CA 1.701 62.857 61.300 -0.239 0.000 1.392 110 I CB -0.658 37.228 38.000 -0.190 0.000 1.065 110 I HN 0.317 nan 8.210 nan 0.000 0.418 111 N N 0.561 119.135 118.700 -0.211 0.000 2.142 111 N HA -0.174 4.565 4.740 -0.000 0.000 0.186 111 N C 1.855 177.265 175.510 -0.168 0.000 1.023 111 N CA 0.682 53.642 53.050 -0.149 0.000 0.852 111 N CB 0.003 38.340 38.487 -0.251 0.000 0.998 111 N HN 0.143 nan 8.380 nan 0.000 0.424 112 L N 0.806 121.869 121.223 -0.268 0.000 2.083 112 L HA -0.069 4.270 4.340 -0.000 0.000 0.209 112 L C 1.909 178.619 176.870 -0.267 0.000 1.083 112 L CA 1.473 56.169 54.840 -0.240 0.000 0.752 112 L CB -0.219 41.704 42.059 -0.228 0.000 0.899 112 L HN 0.209 nan 8.230 nan 0.000 0.433 113 M N -1.097 118.300 119.600 -0.338 0.000 2.191 113 M HA 0.011 4.491 4.480 -0.000 0.000 0.262 113 M C 2.028 178.164 176.300 -0.273 0.000 1.083 113 M CA 1.194 56.270 55.300 -0.373 0.000 1.154 113 M CB -0.933 31.433 32.600 -0.390 0.000 1.344 113 M HN 0.151 nan 8.290 nan 0.000 0.431 114 R N 0.945 121.311 120.500 -0.223 0.000 2.297 114 R HA 0.070 4.410 4.340 -0.000 0.000 0.197 114 R C 0.228 176.395 176.300 -0.221 0.000 0.943 114 R CA 0.096 56.085 56.100 -0.185 0.000 1.038 114 R CB -0.197 30.029 30.300 -0.123 0.000 0.957 114 R HN 0.288 nan 8.270 nan 0.000 0.484 115 K N 0.064 120.308 120.400 -0.260 0.000 3.160 115 K HA -0.184 4.136 4.320 -0.000 0.000 0.280 115 K C 1.076 177.581 176.600 -0.158 0.000 1.154 115 K CA 0.593 56.675 56.287 -0.341 0.000 0.822 115 K CB -2.491 29.497 32.500 -0.853 0.000 1.239 115 K HN 0.291 nan 8.250 nan 0.000 0.489 116 I N 1.140 121.701 120.570 -0.015 0.000 2.151 116 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 116 I C 2.725 178.854 176.117 0.018 0.000 1.080 116 I CA 2.120 63.422 61.300 0.003 0.000 1.339 116 I CB -0.535 37.466 38.000 0.002 0.000 1.039 116 I HN 0.432 nan 8.210 nan 0.000 0.409 117 H N 0.278 119.325 119.070 -0.039 0.000 2.387 117 H HA -0.292 4.264 4.556 -0.000 0.000 0.299 117 H C 2.192 177.544 175.328 0.040 0.000 1.099 117 H CA 2.019 58.059 56.048 -0.014 0.000 1.315 117 H CB -1.409 28.332 29.762 -0.035 0.000 1.380 117 H HN 0.486 nan 8.280 nan 0.000 0.513 118 Y N 2.019 121.787 120.300 -0.886 0.000 2.184 118 Y HA 0.061 4.611 4.550 -0.000 0.000 0.290 118 Y C 2.979 178.813 175.900 -0.111 0.000 1.129 118 Y CA 1.823 59.619 58.100 -0.506 0.000 1.144 118 Y CB -0.568 37.534 38.460 -0.596 0.000 0.995 118 Y HN 0.292 nan 8.280 nan 0.000 0.513 119 A N -0.150 122.697 122.820 0.045 0.000 1.933 119 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 119 A C 1.881 179.507 177.584 0.070 0.000 1.175 119 A CA 2.016 54.137 52.037 0.141 0.000 0.628 119 A CB -1.155 17.930 19.000 0.142 0.000 0.814 119 A HN 0.647 nan 8.150 nan 0.000 0.444 120 D N -0.677 119.727 120.400 0.007 0.000 2.104 120 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 120 D C 1.950 178.251 176.300 0.001 0.000 0.994 120 D CA 1.825 55.832 54.000 0.011 0.000 0.830 120 D CB -0.028 40.779 40.800 0.011 0.000 0.959 120 D HN 0.492 nan 8.370 nan 0.000 0.452 121 K N -0.607 119.762 120.400 -0.053 0.000 2.002 121 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 121 K C 2.032 178.594 176.600 -0.063 0.000 1.048 121 K CA 1.178 57.417 56.287 -0.079 0.000 0.930 121 K CB -0.485 31.923 32.500 -0.153 0.000 0.714 121 K HN 0.148 nan 8.250 nan 0.000 0.438 122 F N 1.846 121.637 119.950 -0.266 0.000 2.045 122 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 122 F C 2.152 177.941 175.800 -0.019 0.000 1.114 122 F CA 1.682 59.582 58.000 -0.166 0.000 1.207 122 F CB -0.308 38.620 39.000 -0.120 0.000 0.964 122 F HN -0.004 nan 8.300 nan 0.000 0.486 123 I N 0.005 120.693 120.570 0.196 0.000 2.286 123 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 123 I C 2.371 178.522 176.117 0.058 0.000 1.115 123 I CA 1.306 62.697 61.300 0.152 0.000 1.392 123 I CB -0.316 37.780 38.000 0.161 0.000 1.065 123 I HN 0.157 nan 8.210 nan 0.000 0.418 124 R N 0.181 120.693 120.500 0.021 0.000 2.189 124 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 124 R C 1.919 178.200 176.300 -0.031 0.000 1.092 124 R CA 0.725 56.828 56.100 0.005 0.000 0.989 124 R CB -0.128 30.172 30.300 0.001 0.000 0.876 124 R HN 0.370 nan 8.270 nan 0.000 0.457 125 R N -0.389 120.059 120.500 -0.087 0.000 2.310 125 R HA 0.075 4.415 4.340 -0.000 0.000 0.202 125 R C 0.873 177.096 176.300 -0.129 0.000 0.933 125 R CA 0.538 56.567 56.100 -0.118 0.000 1.054 125 R CB 0.507 30.704 30.300 -0.172 0.000 0.985 125 R HN 0.333 nan 8.270 nan 0.000 0.489 126 G N 1.261 110.001 108.800 -0.100 0.000 2.143 126 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 126 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 126 G C 0.475 175.304 174.900 -0.118 0.000 0.991 126 G CA 0.350 45.413 45.100 -0.063 0.000 0.689 126 G HN 0.459 nan 8.290 nan 0.000 0.522 127 E N -1.470 118.526 120.200 -0.340 0.000 2.482 127 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 127 E C 0.844 177.351 176.600 -0.155 0.000 1.047 127 E CA -0.271 55.795 56.400 -0.556 0.000 0.869 127 E CB 0.121 28.924 29.700 -1.495 0.000 0.836 127 E HN 0.515 nan 8.360 nan 0.000 0.520 128 W N 3.128 124.384 121.300 -0.074 0.000 2.110 128 W HA 0.067 4.727 4.660 -0.000 0.000 0.450 128 W C 0.365 176.963 176.519 0.132 0.000 0.893 128 W CA -0.468 57.015 57.345 0.229 0.000 1.688 128 W CB -0.469 29.113 29.460 0.203 0.000 1.779 128 W HN 0.061 nan 8.180 nan 0.000 0.300 129 E N 1.757 122.158 120.200 0.335 0.000 2.072 129 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 129 E C 0.773 177.406 176.600 0.055 0.000 0.982 129 E CA 1.285 57.763 56.400 0.130 0.000 0.803 129 E CB 0.213 30.000 29.700 0.146 0.000 0.755 129 E HN 0.310 nan 8.360 nan 0.000 0.453 130 S N -1.881 113.933 115.700 0.191 0.000 2.611 130 S HA 0.148 4.618 4.470 -0.000 0.000 0.268 130 S C 0.244 175.068 174.600 0.374 0.000 1.156 130 S CA -0.645 57.647 58.200 0.153 0.000 0.817 130 S CB 1.440 64.716 63.200 0.128 0.000 1.122 130 S HN 0.208 nan 8.310 nan 0.000 0.466 131 H N 1.145 120.362 119.070 0.246 0.000 2.321 131 H HA 0.089 4.645 4.556 -0.000 0.000 0.300 131 H C 2.142 177.641 175.328 0.284 0.000 1.087 131 H CA 2.904 59.138 56.048 0.310 0.000 1.319 131 H CB -0.636 29.176 29.762 0.083 0.000 1.379 131 H HN 0.805 nan 8.280 nan 0.000 0.501 132 A N 1.039 124.008 122.820 0.248 0.000 1.883 132 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 132 A C 2.325 180.001 177.584 0.153 0.000 1.186 132 A CA 1.949 54.092 52.037 0.175 0.000 0.624 132 A CB -0.770 18.326 19.000 0.160 0.000 0.822 132 A HN 0.553 nan 8.150 nan 0.000 0.444 133 K N -0.749 119.764 120.400 0.189 0.000 2.211 133 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 133 K C 1.604 178.285 176.600 0.135 0.000 1.047 133 K CA 1.469 57.876 56.287 0.200 0.000 0.935 133 K CB -0.172 32.499 32.500 0.284 0.000 0.728 133 K HN 0.436 nan 8.250 nan 0.000 0.452 134 I N -0.524 120.075 120.570 0.048 0.000 2.364 134 I HA -0.141 4.029 4.170 -0.000 0.000 0.241 134 I C 1.853 177.760 176.117 -0.350 0.000 1.082 134 I CA 0.941 62.028 61.300 -0.355 0.000 1.401 134 I CB -1.538 36.195 38.000 -0.445 0.000 1.126 134 I HN 0.250 nan 8.210 nan 0.000 0.429 135 W N 1.556 122.630 121.300 -0.377 0.000 2.392 135 W HA -0.112 4.548 4.660 -0.000 0.000 0.279 135 W C 2.567 179.031 176.519 -0.091 0.000 1.225 135 W CA 1.323 58.511 57.345 -0.261 0.000 1.233 135 W CB -1.086 28.164 29.460 -0.350 0.000 1.122 135 W HN 0.075 nan 8.180 nan 0.000 0.561 136 T N -1.675 112.963 114.554 0.140 0.000 3.045 136 T HA 0.094 4.444 4.350 -0.000 0.000 0.239 136 T C 2.086 176.842 174.700 0.094 0.000 1.008 136 T CA 1.059 63.229 62.100 0.116 0.000 1.143 136 T CB -0.848 68.088 68.868 0.113 0.000 0.894 136 T HN 0.177 nan 8.240 nan 0.000 0.451 137 G N 1.897 110.761 108.800 0.108 0.000 2.476 137 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 137 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 137 G C 0.368 175.356 174.900 0.146 0.000 1.164 137 G CA 0.364 45.542 45.100 0.129 0.000 0.768 137 G HN 0.338 nan 8.290 nan 0.000 0.560 138 F N 0.903 120.765 119.950 -0.148 0.000 2.608 138 F HA 0.155 4.682 4.527 -0.000 0.000 0.380 138 F C 1.314 176.990 175.800 -0.207 0.000 1.083 138 F CA -0.772 57.104 58.000 -0.207 0.000 1.266 138 F CB 0.807 39.750 39.000 -0.095 0.000 1.076 138 F HN 0.008 nan 8.300 nan 0.000 0.574 139 K N 5.309 125.471 120.400 -0.397 0.000 2.686 139 K HA -0.001 4.319 4.320 -0.000 0.000 0.244 139 K C -0.252 176.360 176.600 0.019 0.000 1.262 139 K CA -0.046 56.042 56.287 -0.332 0.000 1.199 139 K CB -0.391 31.632 32.500 -0.796 0.000 1.428 139 K HN 0.516 nan 8.250 nan 0.000 0.247 140 R N 1.369 121.931 120.500 0.103 0.000 2.823 140 R HA -0.148 4.192 4.340 -0.000 0.000 0.294 140 R C -0.507 175.899 176.300 0.176 0.000 0.952 140 R CA 0.327 56.499 56.100 0.120 0.000 0.695 140 R CB -1.561 28.786 30.300 0.078 0.000 1.795 140 R HN 0.418 nan 8.270 nan 0.000 0.468 141 I N 2.059 122.719 120.570 0.151 0.000 2.474 141 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 141 I C 1.233 177.379 176.117 0.049 0.000 1.048 141 I CA 0.110 61.467 61.300 0.094 0.000 1.383 141 I CB 0.926 38.946 38.000 0.034 0.000 1.412 141 I HN 0.253 nan 8.210 nan 0.000 0.531 142 E N 3.181 123.404 120.200 0.038 0.000 2.221 142 E HA 0.421 4.770 4.350 -0.000 0.000 0.268 142 E C -0.495 176.087 176.600 -0.030 0.000 0.933 142 E CA -0.577 55.842 56.400 0.032 0.000 0.809 142 E CB 2.131 31.888 29.700 0.094 0.000 1.190 142 E HN 0.661 nan 8.360 nan 0.000 0.406 143 S N 1.385 117.086 115.700 0.002 0.000 2.722 143 S HA 0.226 4.696 4.470 -0.000 0.000 0.292 143 S C 0.472 175.076 174.600 0.005 0.000 1.135 143 S CA -0.650 57.551 58.200 0.001 0.000 1.003 143 S CB 1.150 64.382 63.200 0.053 0.000 1.067 143 S HN 0.457 nan 8.310 nan 0.000 0.546 144 L N 1.081 122.312 121.223 0.013 0.000 2.313 144 L HA 0.326 4.665 4.340 -0.000 0.000 0.214 144 L C 0.410 177.321 176.870 0.068 0.000 1.119 144 L CA 0.673 55.507 54.840 -0.010 0.000 0.809 144 L CB -0.993 41.044 42.059 -0.037 0.000 0.933 144 L HN 0.811 nan 8.230 nan 0.000 0.449 145 Y N 0.062 120.379 120.300 0.029 0.000 2.632 145 Y HA 0.360 4.910 4.550 -0.000 0.000 0.329 145 Y C 1.513 177.421 175.900 0.014 0.000 1.174 145 Y CA 0.832 58.952 58.100 0.034 0.000 1.469 145 Y CB 0.351 38.829 38.460 0.029 0.000 1.242 145 Y HN 0.311 nan 8.280 nan 0.000 0.540 146 G N 3.762 112.326 108.800 -0.393 0.000 2.234 146 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 146 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 146 G C 0.265 175.106 174.900 -0.098 0.000 0.987 146 G CA 0.129 45.105 45.100 -0.207 0.000 0.625 146 G HN 0.492 nan 8.290 nan 0.000 0.532 147 K N 0.762 121.119 120.400 -0.072 0.000 2.168 147 K HA 0.448 4.768 4.320 -0.000 0.000 0.258 147 K C 0.386 176.927 176.600 -0.097 0.000 1.010 147 K CA -0.055 56.205 56.287 -0.045 0.000 0.929 147 K CB 0.646 33.130 32.500 -0.027 0.000 0.998 147 K HN 0.358 nan 8.250 nan 0.000 0.479 148 K N 1.120 121.475 120.400 -0.076 0.000 2.293 148 K HA 0.320 4.640 4.320 -0.000 0.000 0.267 148 K C -0.688 175.848 176.600 -0.107 0.000 1.010 148 K CA -0.585 55.595 56.287 -0.178 0.000 0.875 148 K CB 1.403 33.844 32.500 -0.099 0.000 1.106 148 K HN 0.149 nan 8.250 nan 0.000 0.450 149 V N 2.036 121.855 119.914 -0.158 0.000 2.435 149 V HA 0.472 4.591 4.120 -0.000 0.000 0.290 149 V C 0.416 176.510 176.094 0.000 0.000 1.030 149 V CA -0.871 61.394 62.300 -0.058 0.000 0.881 149 V CB 1.682 33.460 31.823 -0.076 0.000 0.983 149 V HN 0.909 nan 8.190 nan 0.000 0.445 150 G N 4.930 113.788 108.800 0.095 0.000 2.422 150 G HA2 0.710 4.670 3.960 -0.000 0.000 0.317 150 G HA3 0.710 4.670 3.960 -0.000 0.000 0.317 150 G C -0.798 174.191 174.900 0.149 0.000 1.210 150 G CA -0.485 44.723 45.100 0.180 0.000 0.930 150 G HN 0.624 nan 8.290 nan 0.000 0.468 151 I N 2.563 123.248 120.570 0.192 0.000 2.354 151 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 151 I C -0.232 176.037 176.117 0.253 0.000 0.989 151 I CA -0.600 60.805 61.300 0.175 0.000 1.188 151 I CB 1.911 39.993 38.000 0.137 0.000 1.342 151 I HN 0.115 nan 8.210 nan 0.000 0.457 152 L N 6.519 127.876 121.223 0.224 0.000 2.259 152 L HA 0.627 4.966 4.340 -0.000 0.000 0.288 152 L C 0.355 177.385 176.870 0.266 0.000 1.051 152 L CA -0.375 54.657 54.840 0.321 0.000 0.824 152 L CB 0.882 43.099 42.059 0.264 0.000 1.206 152 L HN 0.934 nan 8.230 nan 0.000 0.429 153 G N 3.938 112.892 108.800 0.257 0.000 3.373 153 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.685 153 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.685 153 G C -0.951 174.012 174.900 0.104 0.000 1.166 153 G CA -0.860 44.324 45.100 0.140 0.000 1.063 153 G HN 0.466 nan 8.290 nan 0.000 0.481 154 M N 3.331 122.971 119.600 0.067 0.000 3.231 154 M HA 0.513 4.993 4.480 -0.000 0.000 0.231 154 M C 0.981 177.276 176.300 -0.007 0.000 1.136 154 M CA -0.136 55.167 55.300 0.005 0.000 0.990 154 M CB -0.056 32.500 32.600 -0.074 0.000 1.291 154 M HN 0.959 nan 8.290 nan 0.000 0.565 155 G N -0.332 108.481 108.800 0.022 0.000 2.509 155 G HA2 0.520 4.479 3.960 -0.000 0.000 0.269 155 G HA3 0.520 4.479 3.960 -0.000 0.000 0.269 155 G C 0.783 175.691 174.900 0.013 0.000 1.416 155 G CA -0.017 45.103 45.100 0.034 0.000 1.052 155 G HN 0.553 nan 8.290 nan 0.000 0.542 156 A N -0.918 121.916 122.820 0.023 0.000 1.908 156 A HA -0.043 4.276 4.320 -0.000 0.000 0.218 156 A C 2.372 179.959 177.584 0.005 0.000 1.181 156 A CA 1.509 53.551 52.037 0.009 0.000 0.627 156 A CB -0.482 18.528 19.000 0.017 0.000 0.818 156 A HN 0.499 nan 8.150 nan 0.000 0.445 157 I N -0.619 119.960 120.570 0.014 0.000 2.202 157 I HA -0.163 4.006 4.170 -0.000 0.000 0.242 157 I C 2.747 178.864 176.117 -0.000 0.000 1.091 157 I CA 1.086 62.390 61.300 0.007 0.000 1.368 157 I CB -0.770 37.237 38.000 0.012 0.000 1.058 157 I HN 0.400 nan 8.210 nan 0.000 0.410 158 G N 1.135 109.938 108.800 0.005 0.000 2.440 158 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 158 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 158 G C 1.733 176.616 174.900 -0.028 0.000 1.154 158 G CA 0.695 45.795 45.100 -0.001 0.000 0.767 158 G HN 0.340 nan 8.290 nan 0.000 0.552 159 K N 0.540 120.915 120.400 -0.042 0.000 2.097 159 K HA 0.158 4.478 4.320 -0.000 0.000 0.205 159 K C 2.910 179.486 176.600 -0.039 0.000 1.050 159 K CA 0.846 57.096 56.287 -0.061 0.000 0.938 159 K CB -0.163 32.299 32.500 -0.064 0.000 0.718 159 K HN 0.261 nan 8.250 nan 0.000 0.442 160 A N 1.421 124.227 122.820 -0.024 0.000 1.930 160 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 160 A C 2.099 179.674 177.584 -0.015 0.000 1.175 160 A CA 1.190 53.218 52.037 -0.015 0.000 0.627 160 A CB -0.531 18.464 19.000 -0.007 0.000 0.815 160 A HN 0.158 nan 8.150 nan 0.000 0.443 161 I N -0.378 120.179 120.570 -0.022 0.000 2.202 161 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 161 I C 2.990 179.087 176.117 -0.034 0.000 1.091 161 I CA 0.967 62.248 61.300 -0.033 0.000 1.368 161 I CB -0.396 37.582 38.000 -0.036 0.000 1.058 161 I HN 0.354 nan 8.210 nan 0.000 0.410 162 A N 1.068 123.869 122.820 -0.033 0.000 1.908 162 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 162 A C 2.374 179.946 177.584 -0.019 0.000 1.181 162 A CA 1.666 53.683 52.037 -0.034 0.000 0.627 162 A CB -0.619 18.347 19.000 -0.056 0.000 0.818 162 A HN 0.324 nan 8.150 nan 0.000 0.445 163 R N -0.915 119.575 120.500 -0.015 0.000 2.120 163 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 163 R C 2.386 178.705 176.300 0.032 0.000 1.123 163 R CA 1.463 57.563 56.100 0.001 0.000 0.975 163 R CB -0.225 30.072 30.300 -0.005 0.000 0.866 163 R HN 0.492 nan 8.270 nan 0.000 0.446 164 R N 0.175 120.698 120.500 0.039 0.000 2.119 164 R HA 0.023 4.362 4.340 -0.000 0.000 0.222 164 R C 2.099 178.513 176.300 0.190 0.000 1.088 164 R CA 0.831 56.990 56.100 0.097 0.000 0.984 164 R CB -0.073 30.258 30.300 0.052 0.000 0.884 164 R HN 0.192 nan 8.270 nan 0.000 0.447 165 L N 0.356 121.627 121.223 0.081 0.000 2.179 165 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 165 L C 2.061 179.039 176.870 0.181 0.000 1.096 165 L CA 0.391 55.284 54.840 0.089 0.000 0.779 165 L CB -0.323 41.703 42.059 -0.056 0.000 0.922 165 L HN 0.135 nan 8.230 nan 0.000 0.443 166 I N 1.089 121.716 120.570 0.095 0.000 2.091 166 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 166 I C -0.097 176.053 176.117 0.055 0.000 1.046 166 I CA 2.001 63.329 61.300 0.047 0.000 1.306 166 I CB -2.524 35.486 38.000 0.017 0.000 1.018 166 I HN 0.258 nan 8.210 nan 0.000 0.404 167 P HA -0.147 nan 4.420 nan 0.000 0.236 167 P C 1.456 178.690 177.300 -0.109 0.000 1.172 167 P CA 1.161 64.235 63.100 -0.043 0.000 0.759 167 P CB -0.352 31.288 31.700 -0.100 0.000 0.843 168 F N 0.095 120.037 119.950 -0.013 0.000 2.765 168 F HA 0.326 4.853 4.527 -0.000 0.000 0.302 168 F C 1.746 177.534 175.800 -0.019 0.000 1.111 168 F CA 0.828 58.835 58.000 0.011 0.000 1.359 168 F CB -0.369 38.616 39.000 -0.024 0.000 1.097 168 F HN 0.037 nan 8.300 nan 0.000 0.577 169 G N 1.298 110.092 108.800 -0.009 0.000 2.182 169 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.248 169 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.248 169 G C -0.028 174.650 174.900 -0.370 0.000 1.042 169 G CA 0.112 44.987 45.100 -0.375 0.000 0.775 169 G HN 0.460 nan 8.290 nan 0.000 0.501 170 V N -3.376 116.439 119.914 -0.166 0.000 2.966 170 V HA 0.896 5.016 4.120 -0.000 0.000 0.317 170 V C 0.193 176.180 176.094 -0.179 0.000 1.070 170 V CA -1.461 60.740 62.300 -0.164 0.000 1.008 170 V CB 1.665 33.422 31.823 -0.111 0.000 1.070 170 V HN 0.303 nan 8.190 nan 0.000 0.457 171 K N 3.445 123.707 120.400 -0.230 0.000 2.235 171 K HA 0.647 4.967 4.320 -0.000 0.000 0.266 171 K C -1.164 175.184 176.600 -0.419 0.000 0.980 171 K CA -0.453 55.657 56.287 -0.295 0.000 0.849 171 K CB 1.802 34.100 32.500 -0.337 0.000 1.098 171 K HN 0.606 nan 8.250 nan 0.000 0.445 172 L N 4.020 125.066 121.223 -0.295 0.000 2.289 172 L HA 0.409 4.749 4.340 -0.000 0.000 0.285 172 L C -0.885 175.927 176.870 -0.098 0.000 1.049 172 L CA -0.896 53.825 54.840 -0.198 0.000 0.804 172 L CB 0.239 42.274 42.059 -0.040 0.000 1.195 172 L HN 0.474 nan 8.230 nan 0.000 0.428 173 Y N 2.656 123.028 120.300 0.120 0.000 2.446 173 Y HA 0.588 5.138 4.550 -0.000 0.000 0.345 173 Y C -0.337 175.706 175.900 0.239 0.000 0.984 173 Y CA -1.444 56.741 58.100 0.141 0.000 1.058 173 Y CB 1.780 40.276 38.460 0.060 0.000 1.220 173 Y HN 0.452 nan 8.280 nan 0.000 0.455 174 Y N -0.315 120.144 120.300 0.264 0.000 2.581 174 Y HA 0.656 5.205 4.550 -0.000 0.000 0.337 174 Y C -2.228 173.858 175.900 0.310 0.000 1.108 174 Y CA -2.115 56.127 58.100 0.236 0.000 1.033 174 Y CB 1.583 40.151 38.460 0.179 0.000 1.318 174 Y HN 0.670 nan 8.280 nan 0.000 0.459 175 W N 3.677 125.021 121.300 0.074 0.000 2.739 175 W HA 0.745 5.405 4.660 -0.000 0.000 0.331 175 W C -1.677 174.999 176.519 0.261 0.000 1.049 175 W CA -0.741 56.629 57.345 0.042 0.000 1.234 175 W CB 2.262 31.706 29.460 -0.028 0.000 1.404 175 W HN 0.782 nan 8.180 nan 0.000 0.477 176 S N 5.279 120.514 115.700 -0.775 0.000 2.547 176 S HA 0.351 4.821 4.470 -0.000 0.000 0.281 176 S C 0.806 174.712 174.600 -1.157 0.000 1.118 176 S CA -0.661 57.081 58.200 -0.763 0.000 0.947 176 S CB 1.647 64.792 63.200 -0.091 0.000 1.053 176 S HN 0.683 nan 8.310 nan 0.000 0.482 177 R N 1.892 121.756 120.500 -1.060 0.000 2.112 177 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 177 R C -0.071 175.875 176.300 -0.590 0.000 1.137 177 R CA 1.703 57.345 56.100 -0.763 0.000 0.944 177 R CB -0.678 29.207 30.300 -0.692 0.000 0.857 177 R HN 0.735 nan 8.270 nan 0.000 0.435 178 H N 0.440 119.362 119.070 -0.246 0.000 2.643 178 H HA 0.177 4.733 4.556 -0.000 0.000 0.259 178 H C -0.230 174.983 175.328 -0.191 0.000 1.298 178 H CA -0.533 55.411 56.048 -0.173 0.000 1.301 178 H CB 0.207 29.904 29.762 -0.108 0.000 1.422 178 H HN 0.091 nan 8.280 nan 0.000 0.521 179 R N 2.206 122.585 120.500 -0.201 0.000 2.523 179 R HA -0.072 4.267 4.340 -0.000 0.000 0.281 179 R C -0.727 175.536 176.300 -0.061 0.000 0.969 179 R CA 0.328 56.281 56.100 -0.244 0.000 1.093 179 R CB 0.384 30.334 30.300 -0.583 0.000 0.917 179 R HN 0.209 nan 8.270 nan 0.000 0.408 180 K N 3.603 124.034 120.400 0.052 0.000 2.316 180 K HA 0.169 4.488 4.320 -0.000 0.000 0.267 180 K C 0.460 177.078 176.600 0.030 0.000 1.025 180 K CA -0.399 55.891 56.287 0.004 0.000 0.896 180 K CB 2.023 34.486 32.500 -0.061 0.000 1.124 180 K HN 0.396 nan 8.250 nan 0.000 0.451 181 V N 1.606 121.523 119.914 0.005 0.000 2.725 181 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 181 V C 0.273 176.372 176.094 0.007 0.000 1.058 181 V CA 0.814 63.126 62.300 0.019 0.000 1.080 181 V CB -0.337 31.488 31.823 0.004 0.000 0.713 181 V HN 0.671 nan 8.190 nan 0.000 0.465 182 N N -0.040 118.652 118.700 -0.013 0.000 2.623 182 N HA 0.257 4.997 4.740 -0.000 0.000 0.263 182 N C 0.279 175.768 175.510 -0.035 0.000 1.218 182 N CA 0.191 53.230 53.050 -0.019 0.000 0.949 182 N CB 0.936 39.409 38.487 -0.022 0.000 1.270 182 N HN 0.281 nan 8.380 nan 0.000 0.507 183 V N -1.446 118.442 119.914 -0.042 0.000 3.079 183 V HA -0.010 4.110 4.120 -0.000 0.000 0.232 183 V C 1.453 177.511 176.094 -0.060 0.000 1.594 183 V CA 0.039 62.293 62.300 -0.077 0.000 1.153 183 V CB 0.131 31.862 31.823 -0.154 0.000 1.049 183 V HN 0.169 nan 8.190 nan 0.000 0.448 184 E N 0.942 121.134 120.200 -0.014 0.000 2.209 184 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 184 E C 1.856 178.486 176.600 0.050 0.000 0.993 184 E CA 1.522 57.962 56.400 0.067 0.000 0.819 184 E CB 0.049 29.848 29.700 0.165 0.000 0.745 184 E HN 0.358 nan 8.360 nan 0.000 0.477 185 K N 1.159 121.574 120.400 0.026 0.000 2.137 185 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 185 K C 1.672 178.277 176.600 0.007 0.000 1.052 185 K CA 0.997 57.296 56.287 0.021 0.000 0.961 185 K CB 0.232 32.740 32.500 0.015 0.000 0.741 185 K HN 0.035 nan 8.250 nan 0.000 0.452 186 E N -0.168 120.028 120.200 -0.007 0.000 2.072 186 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 186 E C 1.590 178.182 176.600 -0.014 0.000 0.985 186 E CA 1.213 57.605 56.400 -0.013 0.000 0.801 186 E CB 0.065 29.750 29.700 -0.025 0.000 0.750 186 E HN 0.230 nan 8.360 nan 0.000 0.452 187 L N -0.152 121.059 121.223 -0.021 0.000 2.513 187 L HA 0.148 4.487 4.340 -0.000 0.000 0.222 187 L C 1.119 177.989 176.870 -0.000 0.000 1.096 187 L CA -0.013 54.815 54.840 -0.020 0.000 0.857 187 L CB 0.153 42.185 42.059 -0.045 0.000 1.026 187 L HN 0.056 nan 8.230 nan 0.000 0.469 188 K N 0.671 121.083 120.400 0.020 0.000 3.192 188 K HA -0.176 4.144 4.320 -0.000 0.000 0.278 188 K C -0.025 176.623 176.600 0.079 0.000 1.164 188 K CA 0.328 56.642 56.287 0.045 0.000 0.816 188 K CB -1.003 31.512 32.500 0.024 0.000 1.256 188 K HN 0.317 nan 8.250 nan 0.000 0.497 189 A N 1.391 124.273 122.820 0.104 0.000 2.363 189 A HA 0.459 4.779 4.320 -0.000 0.000 0.270 189 A C -0.046 177.752 177.584 0.357 0.000 1.121 189 A CA -0.325 51.836 52.037 0.207 0.000 0.800 189 A CB 0.694 19.791 19.000 0.161 0.000 1.052 189 A HN 0.402 nan 8.150 nan 0.000 0.493 190 R N 1.807 122.554 120.500 0.413 0.000 2.295 190 R HA 0.314 4.654 4.340 -0.000 0.000 0.324 190 R C -1.205 175.240 176.300 0.241 0.000 0.968 190 R CA -0.521 55.783 56.100 0.340 0.000 0.837 190 R CB 0.582 31.057 30.300 0.292 0.000 1.133 190 R HN 0.778 nan 8.270 nan 0.000 0.450 191 Y N 5.399 125.674 120.300 -0.041 0.000 2.497 191 Y HA 0.144 4.694 4.550 -0.000 0.000 0.334 191 Y C -0.428 175.359 175.900 -0.189 0.000 1.199 191 Y CA 0.716 58.572 58.100 -0.408 0.000 1.425 191 Y CB 0.524 38.760 38.460 -0.373 0.000 1.291 191 Y HN 0.594 nan 8.280 nan 0.000 0.562 192 M N 3.263 122.268 119.600 -0.992 0.000 2.843 192 M HA 0.259 4.739 4.480 -0.000 0.000 0.273 192 M C -1.443 174.445 176.300 -0.687 0.000 1.286 192 M CA -0.992 53.884 55.300 -0.707 0.000 0.807 192 M CB 1.911 34.273 32.600 -0.397 0.000 1.684 192 M HN 0.456 nan 8.290 nan 0.000 0.458 193 D N 0.876 121.034 120.400 -0.404 0.000 2.225 193 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 193 D C 1.001 177.087 176.300 -0.357 0.000 1.052 193 D CA -0.140 53.671 54.000 -0.315 0.000 0.909 193 D CB 1.733 42.398 40.800 -0.225 0.000 1.186 193 D HN 0.510 nan 8.370 nan 0.000 0.431 194 I N 0.925 121.138 120.570 -0.595 0.000 2.185 194 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 194 I C 1.672 177.607 176.117 -0.304 0.000 1.088 194 I CA 1.342 62.315 61.300 -0.544 0.000 1.347 194 I CB -0.088 37.462 38.000 -0.750 0.000 1.041 194 I HN 0.335 nan 8.210 nan 0.000 0.415 195 D N 0.270 120.507 120.400 -0.271 0.000 2.097 195 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 195 D C 1.992 178.195 176.300 -0.162 0.000 0.984 195 D CA 1.184 55.072 54.000 -0.187 0.000 0.826 195 D CB -0.291 40.412 40.800 -0.162 0.000 0.973 195 D HN 0.460 nan 8.370 nan 0.000 0.460 196 E N 0.765 120.856 120.200 -0.182 0.000 2.058 196 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 196 E C 2.383 178.877 176.600 -0.177 0.000 0.997 196 E CA 0.524 56.818 56.400 -0.177 0.000 0.801 196 E CB -0.131 29.445 29.700 -0.207 0.000 0.746 196 E HN 0.135 nan 8.360 nan 0.000 0.450 197 L N 0.733 121.849 121.223 -0.179 0.000 2.012 197 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 197 L C 2.338 179.177 176.870 -0.051 0.000 1.073 197 L CA 1.298 56.068 54.840 -0.116 0.000 0.748 197 L CB -0.182 41.843 42.059 -0.056 0.000 0.891 197 L HN 0.216 nan 8.230 nan 0.000 0.431 198 L N -0.415 120.766 121.223 -0.070 0.000 2.191 198 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 198 L C 2.627 179.472 176.870 -0.041 0.000 1.103 198 L CA 0.817 55.629 54.840 -0.047 0.000 0.769 198 L CB -0.653 41.362 42.059 -0.074 0.000 0.908 198 L HN 0.380 nan 8.230 nan 0.000 0.438 199 E N 0.515 120.677 120.200 -0.063 0.000 2.051 199 E HA -0.123 4.227 4.350 -0.000 0.000 0.189 199 E C 1.977 178.557 176.600 -0.033 0.000 0.979 199 E CA 0.939 57.306 56.400 -0.055 0.000 0.803 199 E CB -0.072 29.583 29.700 -0.074 0.000 0.761 199 E HN 0.492 nan 8.360 nan 0.000 0.451 200 K N 0.947 121.318 120.400 -0.049 0.000 2.365 200 K HA 0.115 4.435 4.320 -0.000 0.000 0.197 200 K C 0.717 177.403 176.600 0.143 0.000 1.042 200 K CA 0.095 56.373 56.287 -0.013 0.000 0.987 200 K CB 0.297 32.682 32.500 -0.192 0.000 0.779 200 K HN -0.120 nan 8.250 nan 0.000 0.484 201 S N 1.370 117.157 115.700 0.144 0.000 2.586 201 S HA 0.096 4.566 4.470 -0.000 0.000 0.274 201 S C 0.320 174.989 174.600 0.116 0.000 1.281 201 S CA -0.699 57.618 58.200 0.195 0.000 1.035 201 S CB 1.312 64.620 63.200 0.180 0.000 0.962 201 S HN 0.114 nan 8.310 nan 0.000 0.512 202 D N 0.870 121.338 120.400 0.115 0.000 2.301 202 D HA 0.208 4.848 4.640 -0.000 0.000 0.206 202 D C 0.146 176.557 176.300 0.184 0.000 0.979 202 D CA 0.930 55.005 54.000 0.124 0.000 0.874 202 D CB 0.409 41.284 40.800 0.126 0.000 0.968 202 D HN 0.384 nan 8.370 nan 0.000 0.510 203 I N 0.964 121.619 120.570 0.142 0.000 2.569 203 I HA 0.217 4.386 4.170 -0.000 0.000 0.290 203 I C -0.936 175.234 176.117 0.088 0.000 1.088 203 I CA -0.830 60.557 61.300 0.144 0.000 1.047 203 I CB 3.147 41.182 38.000 0.058 0.000 1.237 203 I HN -0.404 nan 8.210 nan 0.000 0.421 204 V N 6.240 126.204 119.914 0.084 0.000 2.495 204 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 204 V C -0.259 175.864 176.094 0.050 0.000 1.031 204 V CA -0.610 61.730 62.300 0.067 0.000 0.871 204 V CB 2.099 33.956 31.823 0.056 0.000 0.988 204 V HN 0.381 nan 8.190 nan 0.000 0.432 205 I N 5.460 126.058 120.570 0.046 0.000 2.404 205 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 205 I C -0.242 175.902 176.117 0.045 0.000 0.992 205 I CA -0.666 60.648 61.300 0.024 0.000 1.149 205 I CB 1.751 39.754 38.000 0.004 0.000 1.315 205 I HN 0.417 nan 8.210 nan 0.000 0.446 206 L N 5.721 126.959 121.223 0.026 0.000 2.259 206 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 206 L C 0.592 177.476 176.870 0.025 0.000 1.051 206 L CA -0.234 54.628 54.840 0.037 0.000 0.824 206 L CB 1.170 43.243 42.059 0.024 0.000 1.206 206 L HN 0.775 nan 8.230 nan 0.000 0.429 207 A N 5.418 128.269 122.820 0.052 0.000 2.705 207 A HA 0.502 4.822 4.320 -0.000 0.000 0.294 207 A C -0.203 177.417 177.584 0.059 0.000 1.039 207 A CA -0.318 51.743 52.037 0.039 0.000 1.005 207 A CB 0.178 19.201 19.000 0.038 0.000 1.192 207 A HN 0.573 nan 8.150 nan 0.000 0.513 208 L N 1.481 122.745 121.223 0.069 0.000 2.360 208 L HA 0.475 4.814 4.340 -0.000 0.000 0.271 208 L C -2.059 174.832 176.870 0.035 0.000 1.057 208 L CA -2.185 52.707 54.840 0.086 0.000 0.803 208 L CB 1.871 44.016 42.059 0.142 0.000 1.207 208 L HN 0.215 nan 8.230 nan 0.000 0.445 209 P HA 0.113 nan 4.420 nan 0.000 0.285 209 P C -0.838 176.445 177.300 -0.029 0.000 1.259 209 P CA -0.625 62.419 63.100 -0.094 0.000 0.794 209 P CB 1.548 33.147 31.700 -0.168 0.000 0.940 210 L N 4.346 125.543 121.223 -0.043 0.000 2.433 210 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 210 L C 0.349 177.245 176.870 0.043 0.000 1.128 210 L CA 1.219 56.079 54.840 0.034 0.000 0.875 210 L CB -0.477 41.613 42.059 0.052 0.000 1.171 210 L HN 0.684 nan 8.230 nan 0.000 0.463 211 T N 1.113 115.722 114.554 0.091 0.000 2.681 211 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 211 T C 1.054 175.818 174.700 0.107 0.000 1.157 211 T CA -0.815 61.340 62.100 0.091 0.000 1.025 211 T CB 0.932 69.862 68.868 0.103 0.000 1.441 211 T HN 0.518 nan 8.240 nan 0.000 0.504 212 R N 0.214 120.760 120.500 0.076 0.000 2.096 212 R HA -0.048 4.291 4.340 -0.000 0.000 0.235 212 R C 1.148 177.512 176.300 0.106 0.000 1.127 212 R CA 2.001 58.138 56.100 0.061 0.000 0.968 212 R CB -0.482 29.834 30.300 0.028 0.000 0.861 212 R HN 0.653 nan 8.270 nan 0.000 0.440 213 D N -0.953 119.510 120.400 0.105 0.000 2.277 213 D HA -0.083 4.556 4.640 -0.000 0.000 0.208 213 D C 1.612 177.985 176.300 0.122 0.000 0.962 213 D CA 1.343 55.408 54.000 0.109 0.000 0.865 213 D CB 0.114 40.981 40.800 0.111 0.000 0.939 213 D HN 0.325 nan 8.370 nan 0.000 0.510 214 T N -3.033 111.606 114.554 0.142 0.000 3.040 214 T HA 0.010 4.360 4.350 -0.000 0.000 0.250 214 T C 0.593 175.378 174.700 0.141 0.000 1.058 214 T CA -0.583 61.596 62.100 0.132 0.000 0.988 214 T CB -0.570 68.381 68.868 0.138 0.000 0.993 214 T HN 0.037 nan 8.240 nan 0.000 0.519 215 Y N 3.939 124.269 120.300 0.050 0.000 2.729 215 Y HA 0.050 4.599 4.550 -0.000 0.000 0.331 215 Y C 0.829 176.802 175.900 0.122 0.000 1.208 215 Y CA -0.009 58.121 58.100 0.049 0.000 1.521 215 Y CB -1.027 37.409 38.460 -0.040 0.000 1.233 215 Y HN 0.525 nan 8.280 nan 0.000 0.539 216 H N 4.422 123.159 119.070 -0.555 0.000 2.690 216 H HA -0.303 4.253 4.556 -0.000 0.000 0.309 216 H C 1.645 176.843 175.328 -0.218 0.000 1.138 216 H CA 0.621 56.397 56.048 -0.453 0.000 1.142 216 H CB -0.868 28.521 29.762 -0.622 0.000 1.410 216 H HN 0.847 nan 8.280 nan 0.000 0.409 217 I N 0.423 120.974 120.570 -0.032 0.000 2.530 217 I HA -0.180 3.990 4.170 -0.000 0.000 0.257 217 I C 0.782 176.845 176.117 -0.089 0.000 1.179 217 I CA 1.179 62.449 61.300 -0.050 0.000 1.440 217 I CB 0.118 38.095 38.000 -0.038 0.000 1.087 217 I HN 0.220 nan 8.210 nan 0.000 0.440 218 I N 2.789 123.298 120.570 -0.101 0.000 2.661 218 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 218 I C -0.063 175.960 176.117 -0.157 0.000 1.189 218 I CA -0.448 60.779 61.300 -0.122 0.000 1.123 218 I CB -1.414 36.519 38.000 -0.111 0.000 1.709 218 I HN 0.271 nan 8.210 nan 0.000 0.566 219 N N 1.710 120.336 118.700 -0.124 0.000 2.260 219 N HA -0.083 4.657 4.740 -0.000 0.000 0.230 219 N C 1.050 176.486 175.510 -0.123 0.000 1.323 219 N CA -0.218 52.763 53.050 -0.116 0.000 0.897 219 N CB 0.679 39.133 38.487 -0.055 0.000 1.146 219 N HN 0.373 nan 8.380 nan 0.000 0.460 220 E N -0.770 119.367 120.200 -0.106 0.000 2.130 220 E HA -0.337 4.013 4.350 -0.000 0.000 0.196 220 E C 1.309 177.858 176.600 -0.085 0.000 0.998 220 E CA 1.212 57.553 56.400 -0.099 0.000 0.806 220 E CB -0.006 29.650 29.700 -0.073 0.000 0.738 220 E HN 0.722 nan 8.360 nan 0.000 0.459 221 E N 0.427 120.584 120.200 -0.072 0.000 2.005 221 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 221 E C 2.188 178.741 176.600 -0.078 0.000 1.010 221 E CA 1.265 57.625 56.400 -0.067 0.000 0.825 221 E CB -0.042 29.622 29.700 -0.059 0.000 0.769 221 E HN 0.191 nan 8.360 nan 0.000 0.456 222 R N -0.030 120.417 120.500 -0.087 0.000 2.211 222 R HA -0.138 4.201 4.340 -0.000 0.000 0.240 222 R C 2.331 178.575 176.300 -0.094 0.000 1.144 222 R CA 0.982 57.026 56.100 -0.093 0.000 0.992 222 R CB -0.203 30.034 30.300 -0.105 0.000 0.869 222 R HN 0.159 nan 8.270 nan 0.000 0.462 223 V N 2.124 121.976 119.914 -0.102 0.000 2.490 223 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 223 V C 2.314 178.350 176.094 -0.096 0.000 1.061 223 V CA 2.062 64.295 62.300 -0.111 0.000 1.064 223 V CB -0.485 31.258 31.823 -0.132 0.000 0.670 223 V HN 0.471 nan 8.190 nan 0.000 0.461 224 K N 0.594 120.944 120.400 -0.084 0.000 2.148 224 K HA -0.153 4.166 4.320 -0.000 0.000 0.204 224 K C 1.942 178.500 176.600 -0.070 0.000 1.050 224 K CA 1.312 57.555 56.287 -0.074 0.000 0.942 224 K CB -0.319 32.143 32.500 -0.064 0.000 0.724 224 K HN 0.328 nan 8.250 nan 0.000 0.446 225 K N 0.902 121.259 120.400 -0.072 0.000 2.283 225 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 225 K C 1.597 178.158 176.600 -0.065 0.000 1.048 225 K CA 0.826 57.073 56.287 -0.067 0.000 0.948 225 K CB -0.064 32.393 32.500 -0.072 0.000 0.742 225 K HN 0.207 nan 8.250 nan 0.000 0.458 226 L N 1.208 122.388 121.223 -0.072 0.000 2.629 226 L HA 0.080 4.420 4.340 -0.000 0.000 0.230 226 L C 0.613 177.431 176.870 -0.088 0.000 1.151 226 L CA -0.227 54.570 54.840 -0.072 0.000 0.924 226 L CB -0.304 41.712 42.059 -0.071 0.000 1.137 226 L HN 0.203 nan 8.230 nan 0.000 0.457 227 E N 1.321 121.471 120.200 -0.083 0.000 2.652 227 E HA -0.015 4.335 4.350 -0.000 0.000 0.255 227 E C 1.078 177.618 176.600 -0.101 0.000 0.952 227 E CA 0.739 57.086 56.400 -0.088 0.000 0.947 227 E CB 0.283 29.940 29.700 -0.071 0.000 0.912 227 E HN 0.375 nan 8.360 nan 0.000 0.489 228 G N 3.818 112.542 108.800 -0.127 0.000 2.249 228 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.273 228 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.273 228 G C -0.208 174.551 174.900 -0.235 0.000 1.036 228 G CA 0.849 45.853 45.100 -0.160 0.000 0.824 228 G HN 0.515 nan 8.290 nan 0.000 0.504 229 K N -1.698 118.540 120.400 -0.271 0.000 2.372 229 K HA 0.661 4.981 4.320 -0.000 0.000 0.251 229 K C -1.014 175.338 176.600 -0.414 0.000 1.055 229 K CA -1.071 55.031 56.287 -0.307 0.000 0.879 229 K CB 1.361 33.797 32.500 -0.106 0.000 1.384 229 K HN 0.053 nan 8.250 nan 0.000 0.465 230 Y N 0.800 121.095 120.300 -0.009 0.000 2.360 230 Y HA 0.479 5.028 4.550 -0.000 0.000 0.337 230 Y C -0.564 175.338 175.900 0.004 0.000 1.039 230 Y CA -0.921 57.173 58.100 -0.011 0.000 1.109 230 Y CB 1.246 39.683 38.460 -0.038 0.000 1.201 230 Y HN 0.220 nan 8.280 nan 0.000 0.458 231 L N 3.933 125.267 121.223 0.183 0.000 2.381 231 L HA 0.784 5.124 4.340 -0.000 0.000 0.274 231 L C -1.517 175.410 176.870 0.095 0.000 0.988 231 L CA -0.731 54.207 54.840 0.163 0.000 0.824 231 L CB 1.710 43.905 42.059 0.227 0.000 1.263 231 L HN 0.428 nan 8.230 nan 0.000 0.410 232 V N 4.588 124.505 119.914 0.006 0.000 2.487 232 V HA 0.562 4.681 4.120 -0.000 0.000 0.298 232 V C -0.652 175.376 176.094 -0.110 0.000 1.028 232 V CA -0.691 61.535 62.300 -0.124 0.000 0.860 232 V CB 1.739 33.492 31.823 -0.116 0.000 0.991 232 V HN 0.769 nan 8.190 nan 0.000 0.427 233 N N 4.031 122.601 118.700 -0.217 0.000 2.443 233 N HA 0.475 5.215 4.740 -0.000 0.000 0.269 233 N C -0.169 175.233 175.510 -0.181 0.000 0.985 233 N CA -0.540 52.417 53.050 -0.154 0.000 0.921 233 N CB 1.743 40.151 38.487 -0.133 0.000 1.195 233 N HN 0.672 nan 8.380 nan 0.000 0.492 234 I N 0.753 121.254 120.570 -0.114 0.000 4.225 234 I HA 0.543 4.713 4.170 -0.000 0.000 0.327 234 I C 1.046 177.106 176.117 -0.096 0.000 1.422 234 I CA -0.365 60.870 61.300 -0.109 0.000 1.150 234 I CB 0.756 38.722 38.000 -0.056 0.000 1.192 234 I HN 0.375 nan 8.210 nan 0.000 0.440 235 G N 1.071 109.823 108.800 -0.081 0.000 2.549 235 G HA2 0.373 4.333 3.960 -0.000 0.000 0.219 235 G HA3 0.373 4.333 3.960 -0.000 0.000 0.219 235 G C 0.247 175.104 174.900 -0.073 0.000 1.677 235 G CA -0.090 44.978 45.100 -0.053 0.000 0.929 235 G HN 0.117 nan 8.290 nan 0.000 0.549 236 R N -0.525 119.944 120.500 -0.052 0.000 2.651 236 R HA 0.365 4.705 4.340 -0.000 0.000 0.278 236 R C 1.111 177.398 176.300 -0.022 0.000 1.010 236 R CA -0.132 55.948 56.100 -0.034 0.000 0.896 236 R CB 1.322 31.640 30.300 0.030 0.000 1.211 236 R HN 0.378 nan 8.270 nan 0.000 0.456 237 G N 1.188 109.976 108.800 -0.020 0.000 2.475 237 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 237 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 237 G C 0.924 175.861 174.900 0.061 0.000 1.125 237 G CA 1.133 46.243 45.100 0.016 0.000 0.755 237 G HN 0.607 nan 8.290 nan 0.000 0.565 238 A N -0.106 122.787 122.820 0.122 0.000 2.258 238 A HA 0.418 4.738 4.320 -0.000 0.000 0.206 238 A C 2.029 179.690 177.584 0.128 0.000 1.222 238 A CA 0.174 52.331 52.037 0.201 0.000 0.822 238 A CB -0.241 18.968 19.000 0.349 0.000 0.804 238 A HN 0.381 nan 8.150 nan 0.000 0.483 239 L N -0.440 120.810 121.223 0.045 0.000 2.418 239 L HA 0.075 4.415 4.340 -0.000 0.000 0.218 239 L C 0.589 177.419 176.870 -0.067 0.000 1.125 239 L CA 0.335 55.184 54.840 0.015 0.000 0.835 239 L CB 0.032 42.102 42.059 0.018 0.000 0.953 239 L HN 0.440 nan 8.230 nan 0.000 0.454 240 V N -5.634 114.188 119.914 -0.154 0.000 3.130 240 V HA 0.415 4.535 4.120 -0.000 0.000 0.310 240 V C -0.775 174.928 176.094 -0.651 0.000 1.158 240 V CA -1.107 61.011 62.300 -0.303 0.000 1.029 240 V CB 2.246 33.947 31.823 -0.203 0.000 1.057 240 V HN -0.145 nan 8.190 nan 0.000 0.436 241 D N 1.486 121.466 120.400 -0.699 0.000 2.455 241 D HA 0.098 4.738 4.640 -0.000 0.000 0.234 241 D C 1.006 177.070 176.300 -0.392 0.000 1.224 241 D CA 0.518 54.063 54.000 -0.758 0.000 0.999 241 D CB 0.973 41.512 40.800 -0.434 0.000 1.072 241 D HN 0.886 nan 8.370 nan 0.000 0.514 242 E N 2.934 122.960 120.200 -0.289 0.000 2.171 242 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 242 E C 1.266 177.821 176.600 -0.076 0.000 0.997 242 E CA 1.165 57.493 56.400 -0.120 0.000 0.810 242 E CB 0.375 30.115 29.700 0.066 0.000 0.738 242 E HN 0.410 nan 8.360 nan 0.000 0.467 243 K N -0.069 120.287 120.400 -0.073 0.000 2.025 243 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 243 K C 2.205 178.755 176.600 -0.083 0.000 1.049 243 K CA 1.081 57.337 56.287 -0.052 0.000 0.933 243 K CB -0.169 32.310 32.500 -0.034 0.000 0.714 243 K HN 0.114 nan 8.250 nan 0.000 0.438 244 A N 1.258 124.005 122.820 -0.122 0.000 1.865 244 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 244 A C 2.426 179.914 177.584 -0.160 0.000 1.191 244 A CA 1.647 53.607 52.037 -0.129 0.000 0.623 244 A CB -0.935 17.977 19.000 -0.146 0.000 0.826 244 A HN 0.068 nan 8.150 nan 0.000 0.444 245 V N 0.080 119.855 119.914 -0.231 0.000 2.278 245 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 245 V C 2.771 178.718 176.094 -0.245 0.000 1.062 245 V CA 2.685 64.791 62.300 -0.323 0.000 1.038 245 V CB -1.440 30.023 31.823 -0.600 0.000 0.646 245 V HN 0.658 nan 8.190 nan 0.000 0.447 246 T N -0.786 113.679 114.554 -0.148 0.000 2.759 246 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 246 T C 1.838 176.500 174.700 -0.064 0.000 1.042 246 T CA 1.449 63.529 62.100 -0.033 0.000 1.140 246 T CB -0.258 68.665 68.868 0.092 0.000 0.864 246 T HN 0.522 nan 8.240 nan 0.000 0.455 247 E N 1.097 121.254 120.200 -0.072 0.000 2.106 247 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 247 E C 2.628 179.171 176.600 -0.095 0.000 0.984 247 E CA 1.067 57.428 56.400 -0.065 0.000 0.806 247 E CB -0.326 29.339 29.700 -0.058 0.000 0.750 247 E HN 0.520 nan 8.360 nan 0.000 0.458 248 A N 1.571 124.319 122.820 -0.121 0.000 1.902 248 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 248 A C 2.176 179.667 177.584 -0.155 0.000 1.181 248 A CA 0.975 52.935 52.037 -0.129 0.000 0.623 248 A CB -0.385 18.531 19.000 -0.141 0.000 0.818 248 A HN 0.110 nan 8.150 nan 0.000 0.443 249 I N 0.221 120.672 120.570 -0.199 0.000 2.202 249 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 249 I C 2.209 178.065 176.117 -0.436 0.000 1.091 249 I CA 1.625 62.747 61.300 -0.297 0.000 1.368 249 I CB -1.158 36.643 38.000 -0.332 0.000 1.058 249 I HN 0.407 nan 8.210 nan 0.000 0.410 250 K N 0.501 120.673 120.400 -0.380 0.000 2.097 250 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 250 K C 1.750 178.304 176.600 -0.076 0.000 1.049 250 K CA 1.065 57.226 56.287 -0.210 0.000 0.933 250 K CB -0.230 32.275 32.500 0.009 0.000 0.717 250 K HN 0.446 nan 8.250 nan 0.000 0.442 251 Q N -0.061 119.688 119.800 -0.085 0.000 2.415 251 Q HA 0.047 4.387 4.340 -0.000 0.000 0.206 251 Q C 0.603 176.566 176.000 -0.062 0.000 0.946 251 Q CA 0.267 56.039 55.803 -0.053 0.000 0.951 251 Q CB 0.418 29.124 28.738 -0.053 0.000 1.026 251 Q HN 0.533 nan 8.270 nan 0.000 0.510 252 G N 1.420 110.168 108.800 -0.087 0.000 2.233 252 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.270 252 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.270 252 G C 0.732 175.585 174.900 -0.079 0.000 1.011 252 G CA 1.055 46.110 45.100 -0.076 0.000 0.762 252 G HN 0.359 nan 8.290 nan 0.000 0.511 253 K N -1.364 118.982 120.400 -0.090 0.000 2.044 253 K HA 0.224 4.544 4.320 -0.000 0.000 0.204 253 K C 1.163 177.698 176.600 -0.108 0.000 1.045 253 K CA 0.444 56.678 56.287 -0.089 0.000 0.951 253 K CB 0.175 32.624 32.500 -0.085 0.000 0.738 253 K HN 0.316 nan 8.250 nan 0.000 0.443 254 L N 2.158 123.308 121.223 -0.121 0.000 2.305 254 L HA 0.054 4.394 4.340 -0.000 0.000 0.281 254 L C 0.879 177.662 176.870 -0.145 0.000 1.085 254 L CA 0.359 55.118 54.840 -0.134 0.000 0.813 254 L CB 0.912 42.898 42.059 -0.123 0.000 1.157 254 L HN -0.022 nan 8.230 nan 0.000 0.436 255 K N 3.125 123.390 120.400 -0.226 0.000 2.148 255 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 255 K C 0.501 177.018 176.600 -0.140 0.000 1.050 255 K CA 0.825 56.953 56.287 -0.265 0.000 0.942 255 K CB 0.040 32.175 32.500 -0.607 0.000 0.724 255 K HN 0.854 nan 8.250 nan 0.000 0.446 256 G N -0.476 108.271 108.800 -0.088 0.000 2.616 256 G HA2 0.344 4.303 3.960 -0.000 0.000 0.294 256 G HA3 0.344 4.303 3.960 -0.000 0.000 0.294 256 G C -2.424 172.582 174.900 0.176 0.000 1.489 256 G CA -0.618 44.540 45.100 0.097 0.000 0.836 256 G HN 0.042 nan 8.290 nan 0.000 0.527 257 Y N 0.877 121.179 120.300 0.003 0.000 2.361 257 Y HA 0.719 5.269 4.550 -0.000 0.000 0.328 257 Y C -0.416 175.461 175.900 -0.039 0.000 1.044 257 Y CA -0.826 57.261 58.100 -0.022 0.000 1.085 257 Y CB 1.721 40.162 38.460 -0.032 0.000 1.194 257 Y HN 1.010 nan 8.280 nan 0.000 0.438 258 A N 4.154 126.668 122.820 -0.510 0.000 2.342 258 A HA 0.840 5.160 4.320 -0.000 0.000 0.323 258 A C -0.765 176.364 177.584 -0.758 0.000 1.125 258 A CA -0.452 51.282 52.037 -0.504 0.000 0.785 258 A CB 1.619 20.420 19.000 -0.332 0.000 1.221 258 A HN 0.715 nan 8.150 nan 0.000 0.463 259 T N -0.144 114.029 114.554 -0.634 0.000 2.942 259 T HA 0.414 4.764 4.350 -0.000 0.000 0.327 259 T C -0.664 173.782 174.700 -0.425 0.000 1.360 259 T CA -0.028 61.688 62.100 -0.639 0.000 1.055 259 T CB 1.812 70.108 68.868 -0.953 0.000 1.261 259 T HN 0.649 nan 8.240 nan 0.000 0.485 260 D N 1.577 121.773 120.400 -0.341 0.000 2.441 260 D HA 0.249 4.889 4.640 -0.000 0.000 0.210 260 D C 0.431 176.531 176.300 -0.333 0.000 1.102 260 D CA 0.396 54.299 54.000 -0.162 0.000 0.840 260 D CB 0.528 41.286 40.800 -0.069 0.000 0.990 260 D HN 0.505 nan 8.370 nan 0.000 0.505 261 V N -1.866 117.691 119.914 -0.594 0.000 2.823 261 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 261 V C -0.889 174.781 176.094 -0.707 0.000 1.072 261 V CA -0.939 61.019 62.300 -0.570 0.000 0.937 261 V CB 1.481 32.997 31.823 -0.513 0.000 1.013 261 V HN -0.108 nan 8.190 nan 0.000 0.430 262 F N 0.180 120.126 119.950 -0.006 0.000 2.629 262 F HA 0.572 5.099 4.527 -0.000 0.000 0.316 262 F C 1.324 177.181 175.800 0.096 0.000 1.081 262 F CA -0.793 57.252 58.000 0.075 0.000 0.954 262 F CB 2.138 41.201 39.000 0.105 0.000 1.337 262 F HN 0.573 nan 8.300 nan 0.000 0.474 263 E N 0.008 120.393 120.200 0.309 0.000 2.204 263 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 263 E C 0.188 176.919 176.600 0.218 0.000 0.990 263 E CA 1.126 57.668 56.400 0.236 0.000 0.821 263 E CB 0.173 30.007 29.700 0.224 0.000 0.750 263 E HN 0.152 nan 8.360 nan 0.000 0.477 264 K N 1.504 122.043 120.400 0.232 0.000 2.656 264 K HA 0.145 4.465 4.320 -0.000 0.000 0.241 264 K C -1.597 175.103 176.600 0.166 0.000 0.967 264 K CA -0.096 56.291 56.287 0.167 0.000 0.946 264 K CB 0.861 33.434 32.500 0.121 0.000 1.164 264 K HN -0.151 nan 8.250 nan 0.000 0.459 265 E N 3.649 123.952 120.200 0.171 0.000 2.207 265 E HA 0.458 4.808 4.350 -0.000 0.000 0.270 265 E C -2.033 174.632 176.600 0.109 0.000 0.927 265 E CA -2.110 54.390 56.400 0.167 0.000 0.799 265 E CB 0.912 30.763 29.700 0.252 0.000 1.172 265 E HN 0.407 nan 8.360 nan 0.000 0.404 266 P HA 0.176 nan 4.420 nan 0.000 0.276 266 P C -1.104 176.218 177.300 0.036 0.000 1.261 266 P CA -0.585 62.563 63.100 0.079 0.000 0.800 266 P CB 0.576 32.312 31.700 0.060 0.000 1.066 267 V N 2.680 122.592 119.914 -0.002 0.000 2.334 267 V HA 0.232 4.352 4.120 -0.000 0.000 0.281 267 V C 1.092 177.211 176.094 0.042 0.000 1.016 267 V CA -0.460 61.804 62.300 -0.059 0.000 0.832 267 V CB 1.232 32.880 31.823 -0.292 0.000 0.999 267 V HN 0.510 nan 8.190 nan 0.000 0.439 268 R N 2.320 122.819 120.500 -0.002 0.000 2.146 268 R HA 0.273 4.613 4.340 -0.000 0.000 0.206 268 R C 0.050 176.324 176.300 -0.042 0.000 1.049 268 R CA 0.371 56.495 56.100 0.039 0.000 1.029 268 R CB 0.514 30.819 30.300 0.009 0.000 0.949 268 R HN 0.621 nan 8.270 nan 0.000 0.471 269 E N -0.142 119.912 120.200 -0.244 0.000 2.343 269 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 269 E C -1.034 175.183 176.600 -0.639 0.000 0.895 269 E CA -0.564 55.559 56.400 -0.463 0.000 0.767 269 E CB 2.132 31.690 29.700 -0.237 0.000 1.248 269 E HN 0.027 nan 8.360 nan 0.000 0.440 270 H N 0.608 119.095 119.070 -0.972 0.000 3.057 270 H HA 0.102 4.658 4.556 -0.000 0.000 0.308 270 H C -0.483 174.624 175.328 -0.368 0.000 1.276 270 H CA -0.229 55.434 56.048 -0.641 0.000 1.325 270 H CB 1.319 30.667 29.762 -0.690 0.000 1.963 270 H HN 0.682 nan 8.280 nan 0.000 0.524 271 E N 3.024 123.175 120.200 -0.081 0.000 2.285 271 E HA -0.006 4.343 4.350 -0.000 0.000 0.194 271 E C 1.730 178.573 176.600 0.404 0.000 0.997 271 E CA 0.472 56.944 56.400 0.121 0.000 0.845 271 E CB 0.612 30.359 29.700 0.078 0.000 0.782 271 E HN 0.433 nan 8.360 nan 0.000 0.491 272 L N 0.265 121.904 121.223 0.694 0.000 2.275 272 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 272 L C 1.806 179.049 176.870 0.621 0.000 1.119 272 L CA 0.384 55.639 54.840 0.692 0.000 0.790 272 L CB -0.329 42.059 42.059 0.548 0.000 0.919 272 L HN 0.085 nan 8.230 nan 0.000 0.443 273 F N 1.306 121.391 119.950 0.226 0.000 2.287 273 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 273 F C 2.388 178.234 175.800 0.078 0.000 1.069 273 F CA 1.328 59.406 58.000 0.131 0.000 1.372 273 F CB -0.667 38.386 39.000 0.089 0.000 1.056 273 F HN 0.280 nan 8.300 nan 0.000 0.523 274 K N -1.114 119.387 120.400 0.168 0.000 2.361 274 K HA -0.082 4.238 4.320 -0.000 0.000 0.196 274 K C -0.014 176.510 176.600 -0.127 0.000 1.039 274 K CA 0.629 56.880 56.287 -0.059 0.000 1.001 274 K CB -0.494 31.858 32.500 -0.247 0.000 0.795 274 K HN 0.134 nan 8.250 nan 0.000 0.495 275 Y N 3.197 123.625 120.300 0.214 0.000 2.767 275 Y HA 0.196 4.746 4.550 -0.000 0.000 0.354 275 Y C 0.588 176.632 175.900 0.240 0.000 1.292 275 Y CA -0.622 57.603 58.100 0.208 0.000 1.749 275 Y CB 0.158 38.735 38.460 0.195 0.000 1.841 275 Y HN 0.153 nan 8.280 nan 0.000 0.454 276 E N 0.579 120.988 120.200 0.348 0.000 2.153 276 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 276 E C 1.649 178.503 176.600 0.424 0.000 0.988 276 E CA 1.054 57.683 56.400 0.381 0.000 0.811 276 E CB -0.064 29.866 29.700 0.383 0.000 0.746 276 E HN 0.786 nan 8.360 nan 0.000 0.466 277 W N 1.713 123.075 121.300 0.103 0.000 2.481 277 W HA -0.069 4.591 4.660 -0.000 0.000 0.293 277 W C 0.949 177.470 176.519 0.004 0.000 1.201 277 W CA 1.054 58.285 57.345 -0.191 0.000 1.328 277 W CB 0.299 29.462 29.460 -0.494 0.000 1.112 277 W HN -0.046 nan 8.180 nan 0.000 0.546 278 E N 0.062 120.453 120.200 0.319 0.000 2.358 278 E HA -0.022 4.327 4.350 -0.000 0.000 0.195 278 E C 0.849 177.540 176.600 0.152 0.000 1.010 278 E CA 1.082 57.608 56.400 0.210 0.000 0.856 278 E CB -0.023 29.786 29.700 0.183 0.000 0.795 278 E HN 0.128 nan 8.360 nan 0.000 0.504 279 T N -3.314 111.358 114.554 0.198 0.000 2.901 279 T HA 0.672 5.022 4.350 -0.000 0.000 0.293 279 T C -0.625 174.078 174.700 0.006 0.000 1.084 279 T CA -1.050 61.123 62.100 0.121 0.000 1.008 279 T CB 1.856 70.847 68.868 0.206 0.000 1.170 279 T HN -0.232 nan 8.240 nan 0.000 0.509 280 V N 2.115 121.928 119.914 -0.168 0.000 2.482 280 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 280 V C -0.789 175.202 176.094 -0.173 0.000 1.026 280 V CA -0.735 61.356 62.300 -0.348 0.000 0.856 280 V CB 1.140 32.659 31.823 -0.507 0.000 1.001 280 V HN 0.820 nan 8.190 nan 0.000 0.424 281 L N 4.992 126.181 121.223 -0.057 0.000 2.356 281 L HA 0.823 5.163 4.340 -0.000 0.000 0.277 281 L C 0.060 177.008 176.870 0.130 0.000 0.996 281 L CA -0.371 54.519 54.840 0.084 0.000 0.822 281 L CB 2.337 44.503 42.059 0.179 0.000 1.256 281 L HN 0.753 nan 8.230 nan 0.000 0.413 282 T N -0.862 113.828 114.554 0.227 0.000 2.876 282 T HA 0.493 4.843 4.350 -0.000 0.000 0.289 282 T C -2.680 172.271 174.700 0.418 0.000 1.014 282 T CA -2.162 60.152 62.100 0.356 0.000 0.986 282 T CB 2.137 71.331 68.868 0.544 0.000 1.021 282 T HN 0.356 nan 8.240 nan 0.000 0.458 283 P HA 0.139 nan 4.420 nan 0.000 0.226 283 P C 0.054 177.586 177.300 0.387 0.000 1.783 283 P CA 0.107 63.404 63.100 0.328 0.000 0.980 283 P CB -1.239 30.549 31.700 0.147 0.000 1.967 284 H N 1.458 120.679 119.070 0.252 0.000 2.496 284 H HA -0.228 4.328 4.556 -0.000 0.000 0.323 284 H C -0.637 174.758 175.328 0.111 0.000 1.054 284 H CA 0.185 56.308 56.048 0.124 0.000 1.095 284 H CB -1.240 28.591 29.762 0.115 0.000 1.595 284 H HN 0.559 nan 8.280 nan 0.000 0.388 285 Y N -1.399 118.870 120.300 -0.052 0.000 2.768 285 Y HA 0.627 5.176 4.550 -0.000 0.000 0.249 285 Y C 1.173 176.747 175.900 -0.543 0.000 1.146 285 Y CA -0.011 57.974 58.100 -0.193 0.000 1.171 285 Y CB -0.228 38.178 38.460 -0.090 0.000 1.249 285 Y HN 0.237 nan 8.280 nan 0.000 0.567 286 A N 1.184 123.402 122.820 -1.003 0.000 2.032 286 A HA -0.055 4.265 4.320 -0.000 0.000 0.221 286 A C 2.077 179.256 177.584 -0.675 0.000 1.165 286 A CA 1.853 53.019 52.037 -1.451 0.000 0.645 286 A CB -1.061 17.491 19.000 -0.748 0.000 0.807 286 A HN 0.752 nan 8.150 nan 0.000 0.453 287 G N -1.677 106.918 108.800 -0.342 0.000 3.337 287 G HA2 0.396 4.356 3.960 -0.000 0.000 0.246 287 G HA3 0.396 4.356 3.960 -0.000 0.000 0.246 287 G C 0.106 174.950 174.900 -0.095 0.000 1.131 287 G CA -0.126 44.876 45.100 -0.163 0.000 0.773 287 G HN 0.370 nan 8.290 nan 0.000 0.544 288 L N 1.901 123.066 121.223 -0.097 0.000 2.302 288 L HA 0.753 5.093 4.340 -0.000 0.000 0.285 288 L C -0.114 176.793 176.870 0.061 0.000 1.090 288 L CA -0.888 53.970 54.840 0.030 0.000 0.866 288 L CB 0.075 42.224 42.059 0.149 0.000 1.244 288 L HN 0.078 nan 8.230 nan 0.000 0.435 289 A N 4.386 127.233 122.820 0.046 0.000 2.517 289 A HA 0.452 4.772 4.320 -0.000 0.000 0.297 289 A C 0.611 178.226 177.584 0.051 0.000 1.050 289 A CA -0.647 51.425 52.037 0.058 0.000 0.694 289 A CB 0.871 19.899 19.000 0.047 0.000 1.277 289 A HN 0.633 nan 8.150 nan 0.000 0.400 290 L N 0.619 121.875 121.223 0.055 0.000 1.991 290 L HA -0.289 4.051 4.340 -0.000 0.000 0.221 290 L C 2.356 179.257 176.870 0.051 0.000 1.079 290 L CA 2.308 57.179 54.840 0.051 0.000 0.778 290 L CB -0.428 41.660 42.059 0.050 0.000 0.893 290 L HN 0.922 nan 8.230 nan 0.000 0.437 291 E N 0.186 120.415 120.200 0.048 0.000 2.077 291 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 291 E C 2.197 178.826 176.600 0.049 0.000 0.989 291 E CA 1.336 57.766 56.400 0.049 0.000 0.800 291 E CB -0.447 29.277 29.700 0.040 0.000 0.746 291 E HN 0.502 nan 8.360 nan 0.000 0.452 292 A N 1.086 123.929 122.820 0.037 0.000 1.858 292 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 292 A C 2.087 179.686 177.584 0.026 0.000 1.190 292 A CA 1.404 53.457 52.037 0.026 0.000 0.617 292 A CB -0.464 18.543 19.000 0.012 0.000 0.827 292 A HN 0.094 nan 8.150 nan 0.000 0.443 293 Q N -0.547 119.273 119.800 0.033 0.000 2.226 293 Q HA -0.189 4.150 4.340 -0.000 0.000 0.204 293 Q C 1.846 177.873 176.000 0.044 0.000 0.975 293 Q CA 1.641 57.467 55.803 0.039 0.000 0.866 293 Q CB -0.334 28.433 28.738 0.048 0.000 0.915 293 Q HN 0.911 nan 8.270 nan 0.000 0.440 294 E N 0.410 120.648 120.200 0.062 0.000 2.158 294 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 294 E C 1.107 177.798 176.600 0.151 0.000 0.982 294 E CA 0.857 57.314 56.400 0.095 0.000 0.823 294 E CB 0.177 29.951 29.700 0.123 0.000 0.766 294 E HN 0.200 nan 8.360 nan 0.000 0.468 295 D N -0.656 119.821 120.400 0.129 0.000 2.213 295 D HA -0.086 4.553 4.640 -0.000 0.000 0.205 295 D C 1.891 178.235 176.300 0.073 0.000 0.961 295 D CA 0.628 54.725 54.000 0.163 0.000 0.853 295 D CB 0.296 41.150 40.800 0.090 0.000 0.967 295 D HN 0.039 nan 8.370 nan 0.000 0.496 296 V N 0.434 120.321 119.914 -0.044 0.000 2.282 296 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 296 V C 2.556 178.453 176.094 -0.327 0.000 1.057 296 V CA 2.042 64.212 62.300 -0.216 0.000 1.032 296 V CB -1.192 30.438 31.823 -0.322 0.000 0.645 296 V HN 0.374 nan 8.190 nan 0.000 0.447 297 G N -0.625 108.024 108.800 -0.252 0.000 2.459 297 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 297 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 297 G C 1.435 176.228 174.900 -0.179 0.000 1.183 297 G CA 1.129 46.117 45.100 -0.185 0.000 0.776 297 G HN 0.451 nan 8.290 nan 0.000 0.552 298 F N 1.137 121.079 119.950 -0.014 0.000 2.134 298 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 298 F C 2.907 178.691 175.800 -0.026 0.000 1.097 298 F CA 1.118 59.114 58.000 -0.007 0.000 1.264 298 F CB -0.204 38.794 39.000 -0.003 0.000 1.001 298 F HN -0.055 nan 8.300 nan 0.000 0.479 299 R N 0.356 120.932 120.500 0.126 0.000 2.081 299 R HA -0.073 4.266 4.340 -0.000 0.000 0.235 299 R C 2.405 178.709 176.300 0.006 0.000 1.131 299 R CA 1.258 57.385 56.100 0.045 0.000 0.960 299 R CB -1.464 28.839 30.300 0.006 0.000 0.856 299 R HN 0.321 nan 8.270 nan 0.000 0.436 300 A N 0.823 123.619 122.820 -0.039 0.000 1.908 300 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 300 A C 2.521 180.111 177.584 0.010 0.000 1.181 300 A CA 1.680 53.703 52.037 -0.025 0.000 0.627 300 A CB -0.599 18.381 19.000 -0.034 0.000 0.818 300 A HN 0.108 nan 8.150 nan 0.000 0.445 301 V N -0.273 119.656 119.914 0.025 0.000 2.307 301 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 301 V C 2.545 178.653 176.094 0.023 0.000 1.045 301 V CA 2.315 64.637 62.300 0.036 0.000 1.024 301 V CB -0.756 31.107 31.823 0.067 0.000 0.651 301 V HN 0.519 nan 8.190 nan 0.000 0.449 302 E N 0.446 120.666 120.200 0.035 0.000 2.153 302 E HA -0.139 4.210 4.350 -0.000 0.000 0.194 302 E C 2.084 178.669 176.600 -0.025 0.000 0.988 302 E CA 0.877 57.276 56.400 -0.001 0.000 0.811 302 E CB -0.392 29.318 29.700 0.017 0.000 0.746 302 E HN 0.511 nan 8.360 nan 0.000 0.466 303 N N 0.075 118.767 118.700 -0.012 0.000 2.188 303 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 303 N C 1.832 177.326 175.510 -0.027 0.000 1.018 303 N CA 0.615 53.655 53.050 -0.017 0.000 0.858 303 N CB -0.238 38.246 38.487 -0.005 0.000 0.989 303 N HN 0.215 nan 8.380 nan 0.000 0.426 304 L N 0.502 121.712 121.223 -0.022 0.000 2.093 304 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 304 L C 1.907 178.742 176.870 -0.057 0.000 1.085 304 L CA 0.898 55.721 54.840 -0.028 0.000 0.755 304 L CB -0.118 41.933 42.059 -0.013 0.000 0.904 304 L HN 0.065 nan 8.230 nan 0.000 0.435 305 L N -0.426 120.753 121.223 -0.074 0.000 2.056 305 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 305 L C 2.648 179.434 176.870 -0.140 0.000 1.078 305 L CA 1.182 55.944 54.840 -0.129 0.000 0.749 305 L CB -0.555 41.380 42.059 -0.207 0.000 0.901 305 L HN 0.207 nan 8.230 nan 0.000 0.433 306 K N -0.113 120.218 120.400 -0.116 0.000 2.044 306 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 306 K C 2.050 178.571 176.600 -0.131 0.000 1.049 306 K CA 1.546 57.767 56.287 -0.111 0.000 0.927 306 K CB -0.333 32.119 32.500 -0.079 0.000 0.713 306 K HN 0.105 nan 8.250 nan 0.000 0.443 307 V N 1.872 121.700 119.914 -0.144 0.000 2.261 307 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 307 V C 2.198 178.153 176.094 -0.231 0.000 1.047 307 V CA 1.655 63.810 62.300 -0.241 0.000 1.015 307 V CB -0.425 31.249 31.823 -0.249 0.000 0.642 307 V HN 0.297 nan 8.190 nan 0.000 0.446 308 L N -0.519 120.610 121.223 -0.157 0.000 2.456 308 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 308 L C 2.256 179.060 176.870 -0.110 0.000 1.148 308 L CA 1.103 55.872 54.840 -0.119 0.000 0.825 308 L CB -0.433 41.581 42.059 -0.074 0.000 0.937 308 L HN 0.255 nan 8.230 nan 0.000 0.450 309 R N -0.019 120.406 120.500 -0.125 0.000 2.388 309 R HA 0.160 4.500 4.340 -0.000 0.000 0.247 309 R C 1.082 177.323 176.300 -0.100 0.000 0.931 309 R CA 0.519 56.555 56.100 -0.107 0.000 1.082 309 R CB 0.370 30.595 30.300 -0.125 0.000 1.135 309 R HN 0.347 nan 8.270 nan 0.000 0.525 310 G N 1.895 110.620 108.800 -0.125 0.000 2.176 310 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 310 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 310 G C -0.387 174.450 174.900 -0.106 0.000 1.024 310 G CA 0.115 45.143 45.100 -0.121 0.000 0.755 310 G HN 0.417 nan 8.290 nan 0.000 0.507 311 E N -0.465 119.665 120.200 -0.116 0.000 2.187 311 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 311 E C -0.008 176.543 176.600 -0.082 0.000 0.896 311 E CA -1.083 55.267 56.400 -0.084 0.000 0.766 311 E CB 2.576 32.231 29.700 -0.074 0.000 1.142 311 E HN 0.066 nan 8.360 nan 0.000 0.408 312 V N 4.617 124.506 119.914 -0.041 0.000 2.446 312 V HA 0.107 4.227 4.120 -0.000 0.000 0.276 312 V C -1.991 174.100 176.094 -0.006 0.000 1.030 312 V CA -1.235 61.065 62.300 -0.000 0.000 1.033 312 V CB -0.116 31.723 31.823 0.028 0.000 0.993 312 V HN 0.562 nan 8.190 nan 0.000 0.477 313 P HA 0.162 nan 4.420 nan 0.000 0.275 313 P C 0.883 178.181 177.300 -0.003 0.000 1.227 313 P CA -0.423 62.673 63.100 -0.005 0.000 0.781 313 P CB 0.610 32.310 31.700 0.000 0.000 0.906 314 E N 1.390 121.583 120.200 -0.012 0.000 2.268 314 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 314 E C 0.047 176.638 176.600 -0.016 0.000 0.995 314 E CA 1.013 57.404 56.400 -0.015 0.000 0.836 314 E CB -0.258 29.432 29.700 -0.017 0.000 0.763 314 E HN 0.333 nan 8.360 nan 0.000 0.491 315 D N 1.093 121.486 120.400 -0.012 0.000 2.370 315 D HA 0.070 4.710 4.640 -0.000 0.000 0.230 315 D C -0.128 176.153 176.300 -0.031 0.000 1.143 315 D CA -0.179 53.812 54.000 -0.014 0.000 0.834 315 D CB 0.156 40.953 40.800 -0.004 0.000 0.944 315 D HN 0.168 nan 8.370 nan 0.000 0.504 316 L N 1.157 122.364 121.223 -0.026 0.000 2.462 316 L HA -0.023 4.317 4.340 -0.000 0.000 0.272 316 L C 1.113 177.921 176.870 -0.104 0.000 1.166 316 L CA 0.283 55.103 54.840 -0.033 0.000 0.880 316 L CB 1.107 43.175 42.059 0.015 0.000 1.142 316 L HN -0.234 nan 8.230 nan 0.000 0.473 317 V N 3.441 123.246 119.914 -0.181 0.000 2.256 317 V HA -0.073 4.046 4.120 -0.000 0.000 0.240 317 V C 0.920 176.886 176.094 -0.213 0.000 1.036 317 V CA 1.388 63.506 62.300 -0.304 0.000 1.008 317 V CB -0.630 30.818 31.823 -0.624 0.000 0.648 317 V HN 1.008 nan 8.190 nan 0.000 0.453 318 N N 1.235 119.816 118.700 -0.199 0.000 2.807 318 N HA 0.071 4.811 4.740 -0.000 0.000 0.259 318 N C 0.402 175.797 175.510 -0.192 0.000 1.149 318 N CA -0.009 52.943 53.050 -0.164 0.000 1.042 318 N CB 0.406 38.802 38.487 -0.152 0.000 1.367 318 N HN 0.391 nan 8.380 nan 0.000 0.516 319 K N 0.795 121.096 120.400 -0.164 0.000 2.360 319 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 319 K C 0.672 177.174 176.600 -0.164 0.000 1.046 319 K CA 0.997 57.189 56.287 -0.158 0.000 0.945 319 K CB 0.228 32.642 32.500 -0.144 0.000 0.750 319 K HN 0.431 nan 8.250 nan 0.000 0.464 320 E N 0.584 120.691 120.200 -0.154 0.000 2.118 320 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 320 E C 1.876 178.382 176.600 -0.157 0.000 0.992 320 E CA 1.406 57.730 56.400 -0.127 0.000 0.804 320 E CB -0.501 29.144 29.700 -0.091 0.000 0.741 320 E HN 0.196 nan 8.360 nan 0.000 0.458 321 V N 0.020 119.784 119.914 -0.250 0.000 2.660 321 V HA -0.283 3.837 4.120 -0.000 0.000 0.257 321 V C 2.071 178.009 176.094 -0.260 0.000 1.088 321 V CA 1.471 63.575 62.300 -0.327 0.000 1.106 321 V CB -1.018 30.424 31.823 -0.635 0.000 0.686 321 V HN 0.200 nan 8.190 nan 0.000 0.481 322 L N -0.219 120.884 121.223 -0.199 0.000 2.081 322 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 322 L C 2.921 179.782 176.870 -0.016 0.000 1.080 322 L CA 1.759 56.577 54.840 -0.036 0.000 0.754 322 L CB -0.636 41.414 42.059 -0.014 0.000 0.893 322 L HN 0.340 nan 8.230 nan 0.000 0.433 323 E N -0.534 119.639 120.200 -0.045 0.000 2.170 323 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 323 E C 2.374 178.960 176.600 -0.023 0.000 0.981 323 E CA 0.782 57.166 56.400 -0.027 0.000 0.830 323 E CB -0.041 29.639 29.700 -0.033 0.000 0.775 323 E HN 0.312 nan 8.360 nan 0.000 0.470 324 V N 0.519 120.407 119.914 -0.042 0.000 2.453 324 V HA -0.052 4.068 4.120 -0.000 0.000 0.247 324 V C 1.416 177.507 176.094 -0.004 0.000 1.048 324 V CA 0.974 63.256 62.300 -0.031 0.000 1.049 324 V CB -0.127 31.664 31.823 -0.055 0.000 0.672 324 V HN 0.047 nan 8.190 nan 0.000 0.457 325 R N 0.383 120.891 120.500 0.013 0.000 2.713 325 R HA 0.298 4.637 4.340 -0.000 0.000 0.282 325 R C -3.019 173.365 176.300 0.140 0.000 1.472 325 R CA -1.776 54.370 56.100 0.078 0.000 1.060 325 R CB 1.913 32.284 30.300 0.119 0.000 1.237 325 R HN 0.156 nan 8.270 nan 0.000 0.484 326 P HA -0.067 nan 4.420 nan 0.000 0.261 326 P C 0.850 178.215 177.300 0.109 0.000 1.173 326 P CA 0.321 63.474 63.100 0.089 0.000 0.760 326 P CB 0.538 32.264 31.700 0.044 0.000 0.783 327 I N 3.607 124.249 120.570 0.120 0.000 2.315 327 I HA -0.338 3.832 4.170 -0.000 0.000 0.251 327 I C 1.801 177.879 176.117 -0.066 0.000 1.125 327 I CA 1.696 62.982 61.300 -0.023 0.000 1.392 327 I CB -0.003 37.945 38.000 -0.086 0.000 1.065 327 I HN 0.411 nan 8.210 nan 0.000 0.424 328 E N 0.184 120.370 120.200 -0.023 0.000 2.209 328 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 328 E C 1.621 178.207 176.600 -0.023 0.000 0.993 328 E CA 1.615 57.999 56.400 -0.027 0.000 0.819 328 E CB -0.716 28.977 29.700 -0.011 0.000 0.745 328 E HN 0.520 nan 8.360 nan 0.000 0.477 329 N N 0.412 119.108 118.700 -0.007 0.000 2.463 329 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 329 N C 1.207 176.712 175.510 -0.009 0.000 1.078 329 N CA 1.287 54.338 53.050 0.002 0.000 0.902 329 N CB 0.754 39.256 38.487 0.025 0.000 0.970 329 N HN 0.369 nan 8.380 nan 0.000 0.451 330 V N -1.917 117.969 119.914 -0.045 0.000 3.578 330 V HA 0.241 4.360 4.120 -0.000 0.000 0.290 330 V C 0.732 176.775 176.094 -0.086 0.000 1.376 330 V CA -0.319 61.940 62.300 -0.068 0.000 1.083 330 V CB -0.344 31.397 31.823 -0.136 0.000 0.911 330 V HN -0.067 nan 8.190 nan 0.000 0.433 331 K N 1.193 121.547 120.400 -0.076 0.000 2.436 331 K HA 0.308 4.627 4.320 -0.000 0.000 0.282 331 K C 0.315 176.891 176.600 -0.040 0.000 1.044 331 K CA 0.293 56.540 56.287 -0.067 0.000 1.028 331 K CB 0.549 33.017 32.500 -0.054 0.000 0.919 331 K HN 0.443 nan 8.250 nan 0.000 0.474 332 M N 4.591 124.169 119.600 -0.037 0.000 2.268 332 M HA 0.187 4.667 4.480 -0.000 0.000 0.355 332 M C -0.617 175.682 176.300 -0.002 0.000 0.938 332 M CA -0.142 55.150 55.300 -0.013 0.000 1.025 332 M CB 0.699 33.297 32.600 -0.004 0.000 1.773 332 M HN 0.426 nan 8.290 nan 0.000 0.613 333 L N 0.000 121.213 121.223 -0.017 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 333 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502