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 3hpi_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEEGKLVIWI NGLFGYNGLA EVGKKFEKDT GIKVTVEHPD KLEEKFPQVA DATA SEQUENCE ATGDGPDIIF YAHDRFGGYA QSGLLAEITP DKAFQDKLYP FTWDAVRYNG DATA SEQUENCE KLIAYPIAVY ALSLIYNKDL LPNPPKTWEE IPALDKELKA KGKSALMFNL DATA SEQUENCE QEPYFTWPLI AADGGYAFKY ENGKYDIKDV GVDNAGAKAG LTFLVDLIKN DATA SEQUENCE KHMNADTDYS IAEAAFNKGE TAMTINGPWA WSNIDTSKVN YGVTVLPTFK DATA SEQUENCE GQPSKPFVGV LSAGINAASP NKELAKEFLE NYLLTDEGLE AVNKDKPLGA DATA SEQUENCE VALKSYEEEL AKDPRIAATM ENAQKGEIMP NIPQMSAFWY AVRTAVINAA DATA SEQUENCE SGRQTVDEAL KDAQTRITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.088 176.117 -0.049 0.000 1.063 2 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 2 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 3 E N 5.830 126.006 120.200 -0.041 0.000 2.313 3 E HA 0.218 4.568 4.350 0.000 0.000 0.276 3 E C -0.420 176.164 176.600 -0.027 0.000 1.031 3 E CA -0.367 56.015 56.400 -0.030 0.000 0.857 3 E CB 1.375 31.061 29.700 -0.024 0.000 1.040 3 E HN 0.568 nan 8.360 nan 0.000 0.408 4 E N 2.487 122.674 120.200 -0.022 0.000 2.354 4 E HA 0.291 4.641 4.350 0.000 0.000 0.269 4 E C 0.292 176.885 176.600 -0.012 0.000 1.036 4 E CA 0.689 57.079 56.400 -0.016 0.000 0.876 4 E CB 0.625 30.317 29.700 -0.014 0.000 1.009 4 E HN 0.774 nan 8.360 nan 0.000 0.416 5 G N 3.627 112.424 108.800 -0.006 0.000 2.144 5 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 5 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 5 G C -0.306 174.591 174.900 -0.004 0.000 0.988 5 G CA 0.422 45.519 45.100 -0.005 0.000 0.659 5 G HN 0.686 nan 8.290 nan 0.000 0.522 6 K N -1.026 119.371 120.400 -0.005 0.000 2.579 6 K HA 0.806 5.126 4.320 0.000 0.000 0.284 6 K C -1.307 175.278 176.600 -0.025 0.000 0.990 6 K CA -1.315 54.968 56.287 -0.008 0.000 0.880 6 K CB 1.349 33.840 32.500 -0.016 0.000 1.488 6 K HN 0.179 nan 8.250 nan 0.000 0.425 7 L N 2.097 123.292 121.223 -0.048 0.000 2.349 7 L HA 0.502 4.842 4.340 0.000 0.000 0.278 7 L C -1.061 175.747 176.870 -0.104 0.000 0.996 7 L CA -1.306 53.472 54.840 -0.103 0.000 0.825 7 L CB 2.075 44.008 42.059 -0.210 0.000 1.243 7 L HN 0.424 nan 8.230 nan 0.000 0.412 8 V N 5.115 124.975 119.914 -0.089 0.000 2.398 8 V HA 0.506 4.626 4.120 0.000 0.000 0.286 8 V C 0.044 176.101 176.094 -0.061 0.000 1.026 8 V CA -0.305 61.959 62.300 -0.058 0.000 0.868 8 V CB 2.043 33.826 31.823 -0.067 0.000 0.982 8 V HN 0.510 nan 8.190 nan 0.000 0.443 9 I N 3.481 124.077 120.570 0.043 0.000 2.569 9 I HA 0.511 4.681 4.170 0.000 0.000 0.296 9 I C -1.220 175.130 176.117 0.387 0.000 1.028 9 I CA -0.518 60.873 61.300 0.151 0.000 1.082 9 I CB 2.464 40.557 38.000 0.156 0.000 1.264 9 I HN 0.487 nan 8.210 nan 0.000 0.429 10 W N 6.377 127.771 121.300 0.157 0.000 2.632 10 W HA 0.728 5.390 4.660 0.003 0.000 0.328 10 W C -0.587 176.073 176.519 0.235 0.000 1.044 10 W CA -1.034 56.390 57.345 0.133 0.000 1.225 10 W CB 1.535 31.052 29.460 0.094 0.000 1.396 10 W HN 0.195 nan 8.180 nan 0.000 0.499 11 I N 3.091 123.892 120.570 0.384 0.000 2.913 11 I HA 0.286 4.456 4.170 0.000 0.000 0.302 11 I C -0.226 176.068 176.117 0.295 0.000 1.246 11 I CA -0.819 60.709 61.300 0.380 0.000 1.010 11 I CB 1.739 39.869 38.000 0.216 0.000 1.259 11 I HN 0.242 nan 8.210 nan 0.000 0.434 12 N N 3.864 122.776 118.700 0.353 0.000 2.411 12 N HA 0.024 4.764 4.740 0.000 0.000 0.261 12 N C 0.984 176.430 175.510 -0.107 0.000 1.248 12 N CA 1.178 54.274 53.050 0.077 0.000 0.885 12 N CB 1.648 40.047 38.487 -0.148 0.000 1.062 12 N HN 0.890 nan 8.380 nan 0.000 0.471 13 G N 3.982 112.671 108.800 -0.186 0.000 2.501 13 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 13 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 13 G C 1.604 176.335 174.900 -0.281 0.000 1.114 13 G CA 0.402 45.339 45.100 -0.272 0.000 0.757 13 G HN 0.663 nan 8.290 nan 0.000 0.559 14 L N -0.762 120.087 121.223 -0.623 0.000 2.141 14 L HA 0.127 4.467 4.340 0.000 0.000 0.209 14 L C 1.062 177.581 176.870 -0.584 0.000 1.094 14 L CA 0.023 54.369 54.840 -0.824 0.000 0.763 14 L CB -0.291 40.861 42.059 -1.512 0.000 0.908 14 L HN 0.089 nan 8.230 nan 0.000 0.437 15 F N -0.437 119.399 119.950 -0.191 0.000 2.348 15 F HA 0.334 4.862 4.527 0.001 0.000 0.308 15 F C 1.458 177.203 175.800 -0.093 0.000 1.175 15 F CA -1.297 56.644 58.000 -0.100 0.000 1.080 15 F CB -0.270 38.681 39.000 -0.081 0.000 1.341 15 F HN -0.286 nan 8.300 nan 0.000 0.518 16 G N -0.245 108.632 108.800 0.129 0.000 3.008 16 G HA2 0.107 4.067 3.960 0.000 0.000 0.272 16 G HA3 0.107 4.067 3.960 0.000 0.000 0.272 16 G C 0.433 175.283 174.900 -0.082 0.000 0.764 16 G CA -0.251 44.808 45.100 -0.068 0.000 2.029 16 G HN 0.707 nan 8.290 nan 0.000 0.587 17 Y N -0.063 120.248 120.300 0.018 0.000 2.274 17 Y HA -0.106 4.444 4.550 -0.001 0.000 0.290 17 Y C 2.029 177.942 175.900 0.022 0.000 1.145 17 Y CA 1.195 59.301 58.100 0.011 0.000 1.203 17 Y CB -0.553 37.932 38.460 0.041 0.000 0.984 17 Y HN 0.415 nan 8.280 nan 0.000 0.533 18 N N 0.464 119.033 118.700 -0.218 0.000 2.216 18 N HA -0.046 4.695 4.740 0.000 0.000 0.183 18 N C 2.146 177.650 175.510 -0.011 0.000 1.017 18 N CA 0.760 53.783 53.050 -0.045 0.000 0.861 18 N CB -0.381 38.009 38.487 -0.162 0.000 0.986 18 N HN 0.562 nan 8.380 nan 0.000 0.428 19 G N 0.992 109.762 108.800 -0.049 0.000 2.422 19 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 19 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 19 G C 1.411 176.325 174.900 0.024 0.000 1.140 19 G CA 0.239 45.335 45.100 -0.006 0.000 0.775 19 G HN 0.145 nan 8.290 nan 0.000 0.545 20 L N 1.214 122.449 121.223 0.020 0.000 2.156 20 L HA 0.298 4.638 4.340 0.000 0.000 0.208 20 L C 2.894 179.829 176.870 0.108 0.000 1.095 20 L CA 1.731 56.592 54.840 0.034 0.000 0.770 20 L CB -0.487 41.529 42.059 -0.071 0.000 0.914 20 L HN 0.200 nan 8.230 nan 0.000 0.439 21 A N -0.802 122.078 122.820 0.101 0.000 1.969 21 A HA -0.216 4.104 4.320 0.000 0.000 0.218 21 A C 2.297 179.950 177.584 0.114 0.000 1.169 21 A CA 1.444 53.546 52.037 0.109 0.000 0.635 21 A CB -0.609 18.461 19.000 0.117 0.000 0.810 21 A HN 0.613 nan 8.150 nan 0.000 0.445 22 E N 0.130 120.391 120.200 0.101 0.000 2.110 22 E HA -0.140 4.210 4.350 0.000 0.000 0.193 22 E C 1.736 178.422 176.600 0.144 0.000 0.988 22 E CA 1.562 58.022 56.400 0.101 0.000 0.804 22 E CB -0.135 29.608 29.700 0.072 0.000 0.745 22 E HN 0.330 nan 8.360 nan 0.000 0.458 23 V N 0.820 120.836 119.914 0.172 0.000 2.358 23 V HA -0.159 3.962 4.120 0.000 0.000 0.246 23 V C 2.495 178.832 176.094 0.405 0.000 1.047 23 V CA 1.798 64.245 62.300 0.245 0.000 1.035 23 V CB -0.938 30.991 31.823 0.176 0.000 0.658 23 V HN 0.508 nan 8.190 nan 0.000 0.452 24 G N -0.243 108.780 108.800 0.372 0.000 2.450 24 G HA2 -0.234 3.727 3.960 0.000 0.000 0.220 24 G HA3 -0.234 3.727 3.960 0.000 0.000 0.220 24 G C 1.667 176.695 174.900 0.214 0.000 1.130 24 G CA 0.718 45.968 45.100 0.250 0.000 0.760 24 G HN 0.472 nan 8.290 nan 0.000 0.557 25 K N 0.137 120.640 120.400 0.172 0.000 2.103 25 K HA -0.008 4.312 4.320 0.000 0.000 0.204 25 K C 2.399 179.086 176.600 0.145 0.000 1.052 25 K CA 1.014 57.378 56.287 0.127 0.000 0.945 25 K CB -0.108 32.451 32.500 0.097 0.000 0.722 25 K HN 0.274 nan 8.250 nan 0.000 0.443 26 K N 0.567 121.089 120.400 0.203 0.000 2.097 26 K HA -0.158 4.162 4.320 0.000 0.000 0.205 26 K C 2.017 178.768 176.600 0.251 0.000 1.050 26 K CA 1.023 57.450 56.287 0.232 0.000 0.938 26 K CB -0.134 32.543 32.500 0.295 0.000 0.718 26 K HN -0.017 nan 8.250 nan 0.000 0.442 27 F N 2.422 122.392 119.950 0.034 0.000 2.102 27 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 27 F C 2.276 177.985 175.800 -0.152 0.000 1.105 27 F CA 1.903 59.719 58.000 -0.307 0.000 1.239 27 F CB -0.329 38.517 39.000 -0.256 0.000 0.991 27 F HN 0.165 nan 8.300 nan 0.000 0.474 28 E N 0.256 120.441 120.200 -0.026 0.000 2.058 28 E HA -0.257 4.093 4.350 0.000 0.000 0.194 28 E C 2.225 178.760 176.600 -0.107 0.000 0.997 28 E CA 1.527 57.864 56.400 -0.105 0.000 0.801 28 E CB -0.083 29.614 29.700 -0.005 0.000 0.746 28 E HN 0.434 nan 8.360 nan 0.000 0.450 29 K N 0.290 120.673 120.400 -0.029 0.000 2.009 29 K HA -0.179 4.142 4.320 0.000 0.000 0.210 29 K C 1.916 178.495 176.600 -0.034 0.000 1.049 29 K CA 1.780 58.060 56.287 -0.010 0.000 0.929 29 K CB -0.104 32.418 32.500 0.037 0.000 0.714 29 K HN 0.114 nan 8.250 nan 0.000 0.440 30 D N -0.673 119.709 120.400 -0.030 0.000 2.149 30 D HA -0.097 4.543 4.640 0.000 0.000 0.201 30 D C 1.825 178.043 176.300 -0.137 0.000 0.972 30 D CA 1.222 55.209 54.000 -0.021 0.000 0.835 30 D CB -0.009 40.870 40.800 0.133 0.000 0.966 30 D HN 0.119 nan 8.370 nan 0.000 0.476 31 T N -2.329 112.022 114.554 -0.338 0.000 3.000 31 T HA 0.317 4.667 4.350 0.000 0.000 0.248 31 T C 1.337 175.864 174.700 -0.289 0.000 1.034 31 T CA 1.169 63.018 62.100 -0.417 0.000 1.060 31 T CB 0.189 68.498 68.868 -0.932 0.000 0.983 31 T HN 0.233 nan 8.240 nan 0.000 0.482 32 G N 1.086 109.739 108.800 -0.245 0.000 2.175 32 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 32 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 32 G C -0.102 174.717 174.900 -0.135 0.000 0.982 32 G CA 0.112 45.124 45.100 -0.146 0.000 0.641 32 G HN 0.512 nan 8.290 nan 0.000 0.527 33 I N 1.790 122.239 120.570 -0.202 0.000 2.342 33 I HA 0.354 4.524 4.170 0.000 0.000 0.291 33 I C 0.692 176.794 176.117 -0.026 0.000 1.010 33 I CA -0.547 60.697 61.300 -0.094 0.000 1.308 33 I CB 1.342 39.318 38.000 -0.040 0.000 1.400 33 I HN 0.035 nan 8.210 nan 0.000 0.488 34 K N 4.986 125.380 120.400 -0.009 0.000 2.339 34 K HA 0.446 4.766 4.320 0.000 0.000 0.286 34 K C -0.930 175.669 176.600 -0.002 0.000 1.050 34 K CA -0.402 55.884 56.287 -0.001 0.000 0.956 34 K CB 0.950 33.446 32.500 -0.007 0.000 0.990 34 K HN 0.292 nan 8.250 nan 0.000 0.475 35 V N 3.292 123.200 119.914 -0.010 0.000 2.357 35 V HA 0.172 4.292 4.120 0.000 0.000 0.284 35 V C -0.246 175.819 176.094 -0.047 0.000 1.018 35 V CA -0.697 61.553 62.300 -0.083 0.000 0.841 35 V CB 1.661 33.366 31.823 -0.196 0.000 0.991 35 V HN 0.744 nan 8.190 nan 0.000 0.437 36 T N 4.838 119.370 114.554 -0.038 0.000 2.756 36 T HA 0.487 4.837 4.350 0.000 0.000 0.290 36 T C -0.229 174.491 174.700 0.034 0.000 0.985 36 T CA -0.286 61.818 62.100 0.007 0.000 0.955 36 T CB 1.359 70.238 68.868 0.018 0.000 0.930 36 T HN 0.335 nan 8.240 nan 0.000 0.451 37 V N 4.691 124.637 119.914 0.054 0.000 2.370 37 V HA 0.429 4.549 4.120 0.000 0.000 0.279 37 V C 0.183 176.320 176.094 0.073 0.000 1.029 37 V CA -0.615 61.739 62.300 0.091 0.000 0.870 37 V CB 1.170 33.057 31.823 0.106 0.000 0.984 37 V HN 0.835 nan 8.190 nan 0.000 0.451 38 E N 2.512 122.770 120.200 0.097 0.000 2.312 38 E HA 0.555 4.905 4.350 0.000 0.000 0.267 38 E C -1.111 175.388 176.600 -0.170 0.000 0.894 38 E CA -0.823 55.515 56.400 -0.103 0.000 0.773 38 E CB 2.108 31.753 29.700 -0.092 0.000 1.241 38 E HN 0.979 nan 8.360 nan 0.000 0.432 39 H N -0.907 117.956 119.070 -0.344 0.000 2.336 39 H HA 0.326 4.881 4.556 -0.001 0.000 0.230 39 H C -2.579 172.508 175.328 -0.401 0.000 1.426 39 H CA -2.392 53.442 56.048 -0.356 0.000 1.359 39 H CB -0.482 28.998 29.762 -0.469 0.000 1.555 39 H HN 0.151 nan 8.280 nan 0.000 0.512 40 P HA -0.021 nan 4.420 nan 0.000 0.267 40 P C -0.046 177.058 177.300 -0.327 0.000 1.200 40 P CA 0.028 62.785 63.100 -0.573 0.000 0.772 40 P CB 1.161 32.272 31.700 -0.982 0.000 0.855 41 D N 1.731 121.983 120.400 -0.248 0.000 2.424 41 D HA 0.016 4.657 4.640 0.000 0.000 0.244 41 D C 0.191 176.398 176.300 -0.155 0.000 1.134 41 D CA 0.211 54.117 54.000 -0.157 0.000 0.881 41 D CB 0.083 40.808 40.800 -0.125 0.000 1.191 41 D HN 0.235 nan 8.370 nan 0.000 0.445 42 K N 2.167 122.500 120.400 -0.112 0.000 3.156 42 K HA -0.205 4.115 4.320 0.000 0.000 0.266 42 K C 1.197 177.723 176.600 -0.123 0.000 0.966 42 K CA 0.535 56.765 56.287 -0.096 0.000 0.719 42 K CB -1.533 30.923 32.500 -0.074 0.000 1.333 42 K HN 0.554 nan 8.250 nan 0.000 0.468 43 L N -0.875 120.261 121.223 -0.145 0.000 2.191 43 L HA -0.158 4.182 4.340 0.000 0.000 0.212 43 L C 2.374 179.200 176.870 -0.074 0.000 1.103 43 L CA 1.663 56.422 54.840 -0.134 0.000 0.769 43 L CB -0.450 41.551 42.059 -0.095 0.000 0.908 43 L HN 0.336 nan 8.230 nan 0.000 0.438 44 E N 1.511 121.545 120.200 -0.277 0.000 2.204 44 E HA -0.251 4.100 4.350 0.000 0.000 0.194 44 E C 1.414 177.997 176.600 -0.027 0.000 0.989 44 E CA 1.736 57.925 56.400 -0.351 0.000 0.824 44 E CB -0.308 28.903 29.700 -0.816 0.000 0.756 44 E HN 0.826 nan 8.360 nan 0.000 0.477 45 E N 0.663 120.844 120.200 -0.032 0.000 2.307 45 E HA 0.031 4.381 4.350 0.000 0.000 0.195 45 E C 2.016 178.630 176.600 0.024 0.000 0.975 45 E CA 0.173 56.581 56.400 0.013 0.000 0.878 45 E CB 0.132 29.821 29.700 -0.018 0.000 0.845 45 E HN 0.160 nan 8.360 nan 0.000 0.488 46 K N 1.027 121.444 120.400 0.027 0.000 2.031 46 K HA -0.137 4.183 4.320 0.000 0.000 0.205 46 K C 1.988 178.679 176.600 0.152 0.000 1.049 46 K CA 0.848 57.170 56.287 0.059 0.000 0.939 46 K CB -0.162 32.336 32.500 -0.003 0.000 0.717 46 K HN 0.003 nan 8.250 nan 0.000 0.438 47 F N 2.082 122.087 119.950 0.091 0.000 2.063 47 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 47 F C -1.307 174.349 175.800 -0.240 0.000 1.109 47 F CA 1.552 59.525 58.000 -0.046 0.000 1.212 47 F CB -1.059 37.779 39.000 -0.269 0.000 0.973 47 F HN 0.122 nan 8.300 nan 0.000 0.480 48 P HA -0.212 nan 4.420 nan 0.000 0.215 48 P C 1.473 178.618 177.300 -0.259 0.000 1.157 48 P CA 2.326 65.253 63.100 -0.288 0.000 0.868 48 P CB -0.179 31.523 31.700 0.004 0.000 0.788 49 Q N -0.501 119.211 119.800 -0.147 0.000 2.002 49 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 49 Q C 2.187 178.093 176.000 -0.155 0.000 0.988 49 Q CA 2.272 58.005 55.803 -0.116 0.000 0.843 49 Q CB -1.181 27.520 28.738 -0.061 0.000 0.908 49 Q HN 0.218 nan 8.270 nan 0.000 0.420 50 V N -1.663 118.154 119.914 -0.161 0.000 2.307 50 V HA -0.111 4.009 4.120 0.000 0.000 0.245 50 V C 2.209 178.121 176.094 -0.303 0.000 1.045 50 V CA 1.694 63.890 62.300 -0.173 0.000 1.024 50 V CB -1.346 30.430 31.823 -0.078 0.000 0.651 50 V HN 0.319 nan 8.190 nan 0.000 0.449 51 A N 0.722 123.216 122.820 -0.544 0.000 2.024 51 A HA 0.077 4.397 4.320 0.000 0.000 0.220 51 A C 2.405 179.751 177.584 -0.397 0.000 1.164 51 A CA 2.115 53.764 52.037 -0.646 0.000 0.643 51 A CB -0.963 17.257 19.000 -1.300 0.000 0.806 51 A HN 1.035 nan 8.150 nan 0.000 0.451 52 A N -0.403 122.228 122.820 -0.315 0.000 2.067 52 A HA -0.008 4.312 4.320 0.000 0.000 0.219 52 A C 2.169 179.665 177.584 -0.147 0.000 1.158 52 A CA 2.005 53.924 52.037 -0.197 0.000 0.661 52 A CB -0.881 18.028 19.000 -0.151 0.000 0.801 52 A HN 0.719 nan 8.150 nan 0.000 0.452 53 T N -5.118 109.346 114.554 -0.151 0.000 3.060 53 T HA 0.431 4.781 4.350 0.000 0.000 0.249 53 T C 1.247 175.880 174.700 -0.111 0.000 1.079 53 T CA 1.027 63.061 62.100 -0.111 0.000 1.013 53 T CB 0.413 69.225 68.868 -0.094 0.000 0.975 53 T HN 1.533 nan 8.240 nan 0.000 0.518 54 G N 1.756 110.470 108.800 -0.143 0.000 2.168 54 G HA2 -0.108 3.852 3.960 0.000 0.000 0.197 54 G HA3 -0.108 3.852 3.960 0.000 0.000 0.197 54 G C -0.313 174.502 174.900 -0.140 0.000 0.997 54 G CA 0.090 45.113 45.100 -0.128 0.000 0.658 54 G HN 0.816 nan 8.290 nan 0.000 0.513 55 D N -1.311 118.985 120.400 -0.174 0.000 2.831 55 D HA 0.828 5.468 4.640 0.000 0.000 0.240 55 D C 1.000 177.139 176.300 -0.269 0.000 1.183 55 D CA 0.158 54.052 54.000 -0.176 0.000 1.079 55 D CB 0.493 41.219 40.800 -0.123 0.000 1.262 55 D HN 1.589 nan 8.370 nan 0.000 0.634 56 G N -1.072 107.563 108.800 -0.276 0.000 2.582 56 G HA2 0.079 4.039 3.960 0.000 0.000 0.222 56 G HA3 0.079 4.039 3.960 0.000 0.000 0.222 56 G C -2.789 171.755 174.900 -0.592 0.000 1.311 56 G CA -0.454 44.344 45.100 -0.504 0.000 0.915 56 G HN 0.671 nan 8.290 nan 0.000 0.528 57 P HA 0.380 nan 4.420 nan 0.000 0.276 57 P C -0.169 176.942 177.300 -0.315 0.000 1.261 57 P CA 0.114 62.792 63.100 -0.703 0.000 0.800 57 P CB 0.918 31.948 31.700 -1.116 0.000 1.066 58 D N -0.528 119.754 120.400 -0.197 0.000 2.249 58 D HA 0.128 4.768 4.640 0.000 0.000 0.205 58 D C 0.327 176.594 176.300 -0.056 0.000 0.962 58 D CA 1.096 55.035 54.000 -0.101 0.000 0.860 58 D CB -0.017 40.735 40.800 -0.080 0.000 0.955 58 D HN 0.301 nan 8.370 nan 0.000 0.505 59 I N 0.636 121.172 120.570 -0.056 0.000 2.569 59 I HA 0.327 4.497 4.170 0.000 0.000 0.290 59 I C -1.412 174.722 176.117 0.029 0.000 1.088 59 I CA -1.122 60.181 61.300 0.005 0.000 1.047 59 I CB 2.770 40.833 38.000 0.106 0.000 1.237 59 I HN -0.209 nan 8.210 nan 0.000 0.421 60 I N 5.908 126.442 120.570 -0.060 0.000 2.436 60 I HA 0.501 4.671 4.170 0.000 0.000 0.289 60 I C -1.557 174.668 176.117 0.180 0.000 1.010 60 I CA -0.101 61.192 61.300 -0.013 0.000 1.098 60 I CB 1.090 38.713 38.000 -0.628 0.000 1.266 60 I HN 0.221 nan 8.210 nan 0.000 0.434 61 F N 8.321 128.434 119.950 0.273 0.000 2.411 61 F HA 0.611 5.138 4.527 0.001 0.000 0.352 61 F C -0.629 175.450 175.800 0.464 0.000 1.123 61 F CA -0.189 58.004 58.000 0.321 0.000 1.044 61 F CB 1.035 40.178 39.000 0.237 0.000 1.135 61 F HN 0.419 nan 8.300 nan 0.000 0.461 62 Y N 0.955 121.529 120.300 0.457 0.000 2.741 62 Y HA 0.581 5.130 4.550 -0.000 0.000 0.339 62 Y C -0.784 175.296 175.900 0.299 0.000 1.226 62 Y CA -1.623 56.737 58.100 0.433 0.000 1.072 62 Y CB 0.911 39.642 38.460 0.451 0.000 1.331 62 Y HN 0.677 nan 8.280 nan 0.000 0.453 63 A N 1.288 124.040 122.820 -0.114 0.000 2.520 63 A HA 0.115 4.435 4.320 0.000 0.000 0.235 63 A C 0.730 178.345 177.584 0.051 0.000 1.065 63 A CA 0.758 52.761 52.037 -0.057 0.000 0.764 63 A CB -0.411 18.485 19.000 -0.174 0.000 1.002 63 A HN 1.082 nan 8.150 nan 0.000 0.502 64 H N 0.620 119.598 119.070 -0.154 0.000 2.489 64 H HA -0.137 4.419 4.556 0.000 0.000 0.293 64 H C 1.186 176.533 175.328 0.031 0.000 1.066 64 H CA 1.386 57.303 56.048 -0.218 0.000 1.305 64 H CB -0.070 29.543 29.762 -0.248 0.000 1.386 64 H HN 0.742 nan 8.280 nan 0.000 0.551 65 D N 1.068 121.090 120.400 -0.629 0.000 2.218 65 D HA -0.180 4.460 4.640 0.000 0.000 0.204 65 D C 1.597 177.849 176.300 -0.080 0.000 0.976 65 D CA 0.640 54.429 54.000 -0.351 0.000 0.853 65 D CB -0.197 40.443 40.800 -0.266 0.000 0.939 65 D HN 0.370 nan 8.370 nan 0.000 0.481 66 R N -0.567 119.958 120.500 0.042 0.000 2.240 66 R HA 0.068 4.408 4.340 0.000 0.000 0.203 66 R C 1.941 177.861 176.300 -0.633 0.000 1.011 66 R CA 0.042 56.016 56.100 -0.210 0.000 1.007 66 R CB -0.600 29.603 30.300 -0.162 0.000 0.911 66 R HN 0.253 nan 8.270 nan 0.000 0.468 67 F N 0.382 120.060 119.950 -0.454 0.000 2.234 67 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 67 F C 2.463 178.028 175.800 -0.391 0.000 1.087 67 F CA 1.123 58.905 58.000 -0.362 0.000 1.340 67 F CB -0.967 37.988 39.000 -0.075 0.000 1.031 67 F HN 0.106 nan 8.300 nan 0.000 0.500 68 G N -0.131 108.502 108.800 -0.278 0.000 2.418 68 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 68 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 68 G C 2.100 176.615 174.900 -0.641 0.000 1.158 68 G CA 0.861 45.530 45.100 -0.718 0.000 0.771 68 G HN 0.495 nan 8.290 nan 0.000 0.545 69 G N 0.030 108.588 108.800 -0.403 0.000 2.440 69 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 69 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 69 G C 1.627 176.460 174.900 -0.111 0.000 1.154 69 G CA 1.127 46.079 45.100 -0.248 0.000 0.767 69 G HN 0.403 nan 8.290 nan 0.000 0.552 70 Y N 1.261 121.480 120.300 -0.135 0.000 2.200 70 Y HA 0.123 4.673 4.550 0.000 0.000 0.290 70 Y C 3.117 178.971 175.900 -0.077 0.000 1.137 70 Y CA 0.022 58.075 58.100 -0.079 0.000 1.163 70 Y CB -1.247 37.171 38.460 -0.069 0.000 0.988 70 Y HN 0.265 nan 8.280 nan 0.000 0.518 71 A N 0.282 123.104 122.820 0.004 0.000 1.883 71 A HA -0.302 4.018 4.320 0.000 0.000 0.217 71 A C 2.308 179.917 177.584 0.043 0.000 1.186 71 A CA 1.952 53.993 52.037 0.006 0.000 0.624 71 A CB -1.037 17.916 19.000 -0.079 0.000 0.822 71 A HN 0.559 nan 8.150 nan 0.000 0.444 72 Q N -0.079 119.700 119.800 -0.036 0.000 2.181 72 Q HA -0.154 4.187 4.340 0.000 0.000 0.205 72 Q C 1.344 177.387 176.000 0.072 0.000 0.980 72 Q CA 1.893 57.754 55.803 0.097 0.000 0.862 72 Q CB -0.208 28.573 28.738 0.072 0.000 0.905 72 Q HN 0.523 nan 8.270 nan 0.000 0.429 73 S N -0.488 115.241 115.700 0.048 0.000 2.631 73 S HA 0.215 4.685 4.470 0.000 0.000 0.217 73 S C 0.833 175.448 174.600 0.025 0.000 0.958 73 S CA 0.397 58.617 58.200 0.034 0.000 0.920 73 S CB 0.453 63.670 63.200 0.029 0.000 0.776 73 S HN 0.717 nan 8.310 nan 0.000 0.517 74 G N 1.704 110.532 108.800 0.046 0.000 2.249 74 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 74 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 74 G C 0.449 175.359 174.900 0.016 0.000 1.036 74 G CA 0.412 45.535 45.100 0.038 0.000 0.824 74 G HN 0.556 nan 8.290 nan 0.000 0.504 75 L N -1.422 119.817 121.223 0.027 0.000 2.567 75 L HA 0.401 4.741 4.340 0.000 0.000 0.225 75 L C 1.197 178.108 176.870 0.068 0.000 1.119 75 L CA 0.241 55.072 54.840 -0.014 0.000 0.871 75 L CB 0.063 42.070 42.059 -0.088 0.000 1.036 75 L HN 0.210 nan 8.230 nan 0.000 0.459 76 L N 0.194 121.480 121.223 0.105 0.000 2.346 76 L HA 0.628 4.968 4.340 0.000 0.000 0.276 76 L C 0.147 177.076 176.870 0.097 0.000 1.006 76 L CA -0.578 54.337 54.840 0.126 0.000 0.817 76 L CB 1.970 44.130 42.059 0.169 0.000 1.272 76 L HN -0.088 nan 8.230 nan 0.000 0.421 77 A N 2.214 125.086 122.820 0.087 0.000 2.340 77 A HA 0.263 4.584 4.320 0.000 0.000 0.268 77 A C -0.081 177.547 177.584 0.074 0.000 1.100 77 A CA -0.327 51.751 52.037 0.068 0.000 0.803 77 A CB 0.516 19.551 19.000 0.058 0.000 1.043 77 A HN 0.775 nan 8.150 nan 0.000 0.488 78 E N 1.764 121.998 120.200 0.055 0.000 2.290 78 E HA 0.327 4.677 4.350 0.000 0.000 0.277 78 E C -0.151 176.459 176.600 0.015 0.000 1.035 78 E CA -0.343 56.081 56.400 0.041 0.000 0.873 78 E CB 0.301 30.019 29.700 0.030 0.000 1.029 78 E HN 0.566 nan 8.360 nan 0.000 0.419 79 I N 1.798 122.354 120.570 -0.023 0.000 2.638 79 I HA 0.212 4.383 4.170 0.000 0.000 0.286 79 I C 0.532 176.593 176.117 -0.094 0.000 1.088 79 I CA -0.470 60.785 61.300 -0.075 0.000 1.397 79 I CB 1.325 39.137 38.000 -0.312 0.000 1.414 79 I HN 0.398 nan 8.210 nan 0.000 0.566 80 T N 1.720 116.245 114.554 -0.048 0.000 3.316 80 T HA 0.414 4.764 4.350 0.000 0.000 0.253 80 T C -2.051 172.616 174.700 -0.055 0.000 0.995 80 T CA -1.330 60.739 62.100 -0.051 0.000 1.031 80 T CB -0.613 68.246 68.868 -0.014 0.000 1.125 80 T HN 0.612 nan 8.240 nan 0.000 0.539 81 P HA 0.249 nan 4.420 nan 0.000 0.271 81 P C -0.414 176.858 177.300 -0.046 0.000 1.216 81 P CA -0.069 62.999 63.100 -0.053 0.000 0.771 81 P CB 0.868 32.574 31.700 0.010 0.000 0.864 82 D N 1.689 122.104 120.400 0.026 0.000 2.383 82 D HA 0.083 4.723 4.640 0.000 0.000 0.248 82 D C 1.222 177.544 176.300 0.036 0.000 1.170 82 D CA -0.614 53.398 54.000 0.020 0.000 0.977 82 D CB 0.659 41.483 40.800 0.040 0.000 1.120 82 D HN 0.078 nan 8.370 nan 0.000 0.481 83 K N 0.815 121.213 120.400 -0.004 0.000 2.074 83 K HA -0.213 4.107 4.320 0.000 0.000 0.209 83 K C 1.863 178.479 176.600 0.028 0.000 1.048 83 K CA 2.056 58.334 56.287 -0.016 0.000 0.926 83 K CB -0.884 31.603 32.500 -0.021 0.000 0.713 83 K HN 0.510 nan 8.250 nan 0.000 0.444 84 A N -0.449 122.407 122.820 0.061 0.000 1.933 84 A HA -0.104 4.217 4.320 0.000 0.000 0.218 84 A C 2.199 179.847 177.584 0.107 0.000 1.175 84 A CA 1.530 53.609 52.037 0.070 0.000 0.628 84 A CB -0.796 18.249 19.000 0.075 0.000 0.814 84 A HN 0.496 nan 8.150 nan 0.000 0.444 85 F N 0.385 120.362 119.950 0.044 0.000 2.187 85 F HA -0.090 4.437 4.527 -0.000 0.000 0.295 85 F C 2.512 178.421 175.800 0.181 0.000 1.091 85 F CA 1.784 59.848 58.000 0.108 0.000 1.308 85 F CB -0.281 38.805 39.000 0.144 0.000 1.030 85 F HN 0.264 nan 8.300 nan 0.000 0.487 86 Q N -0.013 119.937 119.800 0.249 0.000 2.135 86 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 86 Q C 1.541 177.654 176.000 0.189 0.000 0.981 86 Q CA 1.683 57.564 55.803 0.129 0.000 0.856 86 Q CB -0.370 28.159 28.738 -0.349 0.000 0.902 86 Q HN 0.453 nan 8.270 nan 0.000 0.425 87 D N 0.397 120.824 120.400 0.047 0.000 2.350 87 D HA -0.089 4.551 4.640 0.000 0.000 0.216 87 D C 1.168 177.436 176.300 -0.053 0.000 0.968 87 D CA 0.879 54.888 54.000 0.014 0.000 0.894 87 D CB 0.082 40.879 40.800 -0.005 0.000 0.909 87 D HN 0.245 nan 8.370 nan 0.000 0.520 88 K N -0.098 120.222 120.400 -0.133 0.000 2.418 88 K HA 0.125 4.445 4.320 0.000 0.000 0.195 88 K C 0.620 177.032 176.600 -0.312 0.000 1.035 88 K CA 0.293 56.426 56.287 -0.255 0.000 1.003 88 K CB 0.784 33.049 32.500 -0.391 0.000 0.793 88 K HN 0.105 nan 8.250 nan 0.000 0.494 89 L N 0.914 122.017 121.223 -0.201 0.000 2.362 89 L HA 0.342 4.682 4.340 0.000 0.000 0.271 89 L C -0.491 176.252 176.870 -0.211 0.000 1.002 89 L CA -1.375 53.276 54.840 -0.315 0.000 0.818 89 L CB 0.899 42.685 42.059 -0.455 0.000 1.298 89 L HN -0.054 nan 8.230 nan 0.000 0.420 90 Y N 3.228 123.441 120.300 -0.145 0.000 2.805 90 Y HA -0.039 4.511 4.550 0.000 0.000 0.331 90 Y C -1.122 174.748 175.900 -0.049 0.000 1.241 90 Y CA -1.077 56.990 58.100 -0.054 0.000 1.546 90 Y CB -0.129 38.289 38.460 -0.070 0.000 1.248 90 Y HN 0.446 nan 8.280 nan 0.000 0.559 91 P HA -0.260 nan 4.420 nan 0.000 0.218 91 P C 1.357 178.815 177.300 0.263 0.000 1.146 91 P CA 1.655 64.958 63.100 0.338 0.000 0.813 91 P CB -0.232 31.629 31.700 0.269 0.000 0.778 92 F N 0.926 120.948 119.950 0.120 0.000 2.365 92 F HA -0.047 4.480 4.527 0.000 0.000 0.300 92 F C 1.924 177.714 175.800 -0.017 0.000 1.090 92 F CA 1.506 59.530 58.000 0.039 0.000 1.408 92 F CB -2.144 36.853 39.000 -0.005 0.000 1.060 92 F HN -0.106 nan 8.300 nan 0.000 0.534 93 T N -3.705 110.413 114.554 -0.726 0.000 2.985 93 T HA -0.131 4.219 4.350 0.000 0.000 0.266 93 T C 1.584 176.044 174.700 -0.400 0.000 1.076 93 T CA 0.835 62.513 62.100 -0.704 0.000 1.135 93 T CB -1.103 67.271 68.868 -0.824 0.000 0.890 93 T HN 0.560 nan 8.240 nan 0.000 0.480 94 W N 2.078 123.275 121.300 -0.172 0.000 2.388 94 W HA 0.052 4.712 4.660 0.001 0.000 0.294 94 W C 2.008 178.482 176.519 -0.076 0.000 1.212 94 W CA 0.324 57.608 57.345 -0.101 0.000 1.271 94 W CB -0.014 29.413 29.460 -0.056 0.000 1.126 94 W HN 0.212 nan 8.180 nan 0.000 0.535 95 D N 0.054 120.556 120.400 0.171 0.000 2.178 95 D HA -0.147 4.493 4.640 0.000 0.000 0.201 95 D C 2.146 178.474 176.300 0.047 0.000 0.980 95 D CA 1.559 55.625 54.000 0.111 0.000 0.842 95 D CB -0.775 40.083 40.800 0.097 0.000 0.948 95 D HN 0.143 nan 8.370 nan 0.000 0.472 96 A N 0.656 123.437 122.820 -0.064 0.000 2.019 96 A HA -0.087 4.233 4.320 0.000 0.000 0.219 96 A C 1.995 179.524 177.584 -0.092 0.000 1.164 96 A CA 1.341 53.248 52.037 -0.216 0.000 0.644 96 A CB -0.212 18.466 19.000 -0.537 0.000 0.805 96 A HN 0.242 nan 8.150 nan 0.000 0.449 97 V N -3.400 116.500 119.914 -0.023 0.000 3.121 97 V HA 0.397 4.518 4.120 0.000 0.000 0.344 97 V C 0.360 176.537 176.094 0.139 0.000 1.390 97 V CA -0.451 61.870 62.300 0.035 0.000 1.177 97 V CB -0.749 31.049 31.823 -0.042 0.000 1.163 97 V HN 0.379 nan 8.190 nan 0.000 0.484 98 R N 0.895 121.490 120.500 0.158 0.000 2.312 98 R HA 0.517 4.857 4.340 0.000 0.000 0.311 98 R C -1.764 174.678 176.300 0.236 0.000 1.004 98 R CA -0.677 55.523 56.100 0.166 0.000 0.902 98 R CB 1.264 31.637 30.300 0.121 0.000 1.073 98 R HN 0.489 nan 8.270 nan 0.000 0.457 99 Y N 4.374 124.725 120.300 0.086 0.000 2.331 99 Y HA 0.168 4.719 4.550 0.001 0.000 0.326 99 Y C -0.648 175.293 175.900 0.069 0.000 1.020 99 Y CA -0.947 57.207 58.100 0.090 0.000 1.136 99 Y CB 1.148 39.670 38.460 0.102 0.000 1.157 99 Y HN 0.926 nan 8.280 nan 0.000 0.444 100 N N 4.066 122.464 118.700 -0.503 0.000 2.758 100 N HA -0.177 4.563 4.740 0.000 0.000 0.248 100 N C 0.798 176.233 175.510 -0.126 0.000 1.076 100 N CA 1.771 54.610 53.050 -0.352 0.000 0.696 100 N CB -1.036 37.233 38.487 -0.362 0.000 0.979 100 N HN 1.392 nan 8.380 nan 0.000 0.550 101 G N -1.514 107.243 108.800 -0.071 0.000 2.168 101 G HA2 -0.366 3.594 3.960 0.000 0.000 0.263 101 G HA3 -0.366 3.594 3.960 0.000 0.000 0.263 101 G C -0.044 174.850 174.900 -0.008 0.000 0.977 101 G CA 1.027 46.110 45.100 -0.029 0.000 0.659 101 G HN 0.548 nan 8.290 nan 0.000 0.533 102 K N -0.342 120.069 120.400 0.018 0.000 2.316 102 K HA 0.645 4.965 4.320 0.000 0.000 0.251 102 K C 0.061 176.705 176.600 0.073 0.000 0.934 102 K CA -1.010 55.298 56.287 0.037 0.000 0.802 102 K CB 2.030 34.561 32.500 0.052 0.000 1.171 102 K HN 0.087 nan 8.250 nan 0.000 0.426 103 L N 4.473 125.716 121.223 0.033 0.000 2.361 103 L HA 0.241 4.581 4.340 0.000 0.000 0.278 103 L C 1.125 178.035 176.870 0.067 0.000 1.113 103 L CA -0.052 54.818 54.840 0.051 0.000 0.849 103 L CB 0.144 42.185 42.059 -0.030 0.000 1.155 103 L HN 0.706 nan 8.230 nan 0.000 0.452 104 I N 0.159 120.803 120.570 0.123 0.000 4.018 104 I HA 0.600 4.770 4.170 0.000 0.000 0.337 104 I C 0.494 176.711 176.117 0.167 0.000 1.327 104 I CA -0.145 61.250 61.300 0.158 0.000 1.100 104 I CB 0.380 38.520 38.000 0.233 0.000 1.025 104 I HN 0.524 nan 8.210 nan 0.000 0.396 105 A N 0.055 122.915 122.820 0.067 0.000 2.544 105 A HA 0.651 4.971 4.320 0.000 0.000 0.291 105 A C -2.076 175.461 177.584 -0.078 0.000 1.055 105 A CA -0.481 51.570 52.037 0.024 0.000 0.651 105 A CB 0.499 19.470 19.000 -0.047 0.000 1.296 105 A HN 0.141 nan 8.150 nan 0.000 0.431 106 Y N 0.612 120.878 120.300 -0.056 0.000 2.326 106 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 106 Y C -2.212 173.515 175.900 -0.289 0.000 1.023 106 Y CA -1.766 56.272 58.100 -0.103 0.000 1.143 106 Y CB 1.294 39.729 38.460 -0.042 0.000 1.183 106 Y HN 0.379 nan 8.280 nan 0.000 0.485 107 P HA 0.114 nan 4.420 nan 0.000 0.275 107 P C -0.058 177.090 177.300 -0.253 0.000 1.227 107 P CA 0.100 62.969 63.100 -0.384 0.000 0.781 107 P CB 1.171 32.503 31.700 -0.614 0.000 0.906 108 I N 0.664 121.127 120.570 -0.178 0.000 3.570 108 I HA 0.382 4.553 4.170 0.000 0.000 0.270 108 I C 0.824 176.900 176.117 -0.069 0.000 1.162 108 I CA 0.384 61.639 61.300 -0.075 0.000 1.413 108 I CB -0.752 37.269 38.000 0.035 0.000 1.437 108 I HN 0.298 nan 8.210 nan 0.000 0.457 109 A N 0.609 123.377 122.820 -0.087 0.000 2.606 109 A HA 0.701 5.021 4.320 0.000 0.000 0.293 109 A C -1.375 176.161 177.584 -0.081 0.000 1.082 109 A CA -0.363 51.651 52.037 -0.038 0.000 0.685 109 A CB 1.771 20.795 19.000 0.040 0.000 1.284 109 A HN -0.160 nan 8.150 nan 0.000 0.408 110 V N 1.962 121.859 119.914 -0.028 0.000 2.459 110 V HA 0.705 4.825 4.120 0.000 0.000 0.295 110 V C -0.895 175.251 176.094 0.086 0.000 1.029 110 V CA -0.348 61.919 62.300 -0.055 0.000 0.874 110 V CB 0.872 32.715 31.823 0.034 0.000 0.985 110 V HN 1.047 nan 8.190 nan 0.000 0.438 111 Y N 2.392 122.774 120.300 0.136 0.000 2.588 111 Y HA 0.978 5.528 4.550 0.001 0.000 0.343 111 Y C -0.472 175.571 175.900 0.238 0.000 1.065 111 Y CA -1.435 56.762 58.100 0.162 0.000 1.038 111 Y CB 1.687 40.272 38.460 0.207 0.000 1.297 111 Y HN 0.831 nan 8.280 nan 0.000 0.467 112 A N 1.855 124.957 122.820 0.469 0.000 2.610 112 A HA 0.687 5.007 4.320 0.000 0.000 0.291 112 A C -1.893 175.829 177.584 0.230 0.000 1.086 112 A CA -1.098 51.171 52.037 0.386 0.000 0.677 112 A CB 1.210 20.355 19.000 0.242 0.000 1.278 112 A HN 0.867 nan 8.150 nan 0.000 0.414 113 L N 1.225 122.544 121.223 0.159 0.000 2.417 113 L HA 0.546 4.886 4.340 0.000 0.000 0.268 113 L C 0.441 177.341 176.870 0.049 0.000 1.158 113 L CA -0.053 54.816 54.840 0.047 0.000 0.819 113 L CB 1.382 43.434 42.059 -0.013 0.000 1.112 113 L HN 0.708 nan 8.230 nan 0.000 0.458 114 S N 1.669 117.394 115.700 0.042 0.000 2.632 114 S HA 0.552 5.023 4.470 0.000 0.000 0.289 114 S C -1.007 173.606 174.600 0.023 0.000 1.115 114 S CA -0.633 57.603 58.200 0.060 0.000 0.889 114 S CB 2.124 65.402 63.200 0.131 0.000 1.116 114 S HN 0.380 nan 8.310 nan 0.000 0.486 115 L N 2.524 123.752 121.223 0.009 0.000 2.290 115 L HA 0.561 4.901 4.340 0.000 0.000 0.284 115 L C -1.234 175.671 176.870 0.057 0.000 1.078 115 L CA 0.231 55.057 54.840 -0.024 0.000 0.815 115 L CB -0.138 41.879 42.059 -0.071 0.000 1.162 115 L HN 0.528 nan 8.230 nan 0.000 0.435 116 I N 6.511 127.072 120.570 -0.016 0.000 2.404 116 I HA 0.367 4.537 4.170 0.000 0.000 0.293 116 I C -1.035 175.110 176.117 0.046 0.000 0.992 116 I CA -0.837 60.437 61.300 -0.044 0.000 1.149 116 I CB 1.237 39.050 38.000 -0.312 0.000 1.315 116 I HN 0.644 nan 8.210 nan 0.000 0.446 117 Y N 4.028 124.417 120.300 0.148 0.000 2.524 117 Y HA 0.486 5.037 4.550 0.000 0.000 0.347 117 Y C -0.673 175.476 175.900 0.416 0.000 1.005 117 Y CA -1.476 56.807 58.100 0.305 0.000 1.025 117 Y CB 0.893 39.424 38.460 0.119 0.000 1.275 117 Y HN 0.439 nan 8.280 nan 0.000 0.460 118 N N 3.283 122.206 118.700 0.372 0.000 2.415 118 N HA 0.089 4.829 4.740 0.000 0.000 0.250 118 N C 0.371 175.943 175.510 0.103 0.000 1.127 118 N CA 0.154 53.247 53.050 0.071 0.000 0.945 118 N CB 0.797 39.226 38.487 -0.096 0.000 1.196 118 N HN 0.898 nan 8.380 nan 0.000 0.499 119 K N 1.634 122.021 120.400 -0.022 0.000 2.218 119 K HA -0.133 4.188 4.320 0.000 0.000 0.205 119 K C 0.310 176.952 176.600 0.070 0.000 1.046 119 K CA 1.224 57.551 56.287 0.067 0.000 0.933 119 K CB 0.313 32.788 32.500 -0.041 0.000 0.728 119 K HN 0.539 nan 8.250 nan 0.000 0.454 120 D N 0.212 120.625 120.400 0.021 0.000 2.323 120 D HA -0.021 4.619 4.640 0.000 0.000 0.209 120 D C 1.688 177.998 176.300 0.017 0.000 0.973 120 D CA 0.692 54.698 54.000 0.010 0.000 0.874 120 D CB 0.273 41.064 40.800 -0.016 0.000 0.930 120 D HN 0.181 nan 8.370 nan 0.000 0.521 121 L N -0.439 120.802 121.223 0.030 0.000 2.408 121 L HA 0.144 4.485 4.340 0.000 0.000 0.215 121 L C 0.226 177.131 176.870 0.059 0.000 1.081 121 L CA 0.230 55.088 54.840 0.031 0.000 0.840 121 L CB 0.748 42.817 42.059 0.018 0.000 1.002 121 L HN -0.075 nan 8.230 nan 0.000 0.468 122 L N 0.563 121.850 121.223 0.107 0.000 2.534 122 L HA 0.336 4.676 4.340 0.000 0.000 0.259 122 L C -1.876 175.075 176.870 0.136 0.000 1.108 122 L CA -1.207 53.694 54.840 0.102 0.000 0.905 122 L CB 1.148 43.274 42.059 0.111 0.000 1.138 122 L HN -0.282 nan 8.230 nan 0.000 0.475 123 P HA -0.115 nan 4.420 nan 0.000 0.217 123 P C -0.433 176.884 177.300 0.030 0.000 1.148 123 P CA 1.141 64.294 63.100 0.087 0.000 0.828 123 P CB 0.210 31.933 31.700 0.040 0.000 0.783 124 N N 0.903 119.571 118.700 -0.054 0.000 2.626 124 N HA 0.242 4.982 4.740 0.000 0.000 0.249 124 N C -2.479 172.889 175.510 -0.237 0.000 1.021 124 N CA -1.522 51.443 53.050 -0.142 0.000 0.886 124 N CB 1.037 39.471 38.487 -0.088 0.000 1.149 124 N HN 0.221 nan 8.380 nan 0.000 0.517 125 P HA 0.172 nan 4.420 nan 0.000 0.267 125 P C -2.610 174.518 177.300 -0.287 0.000 1.200 125 P CA -0.737 62.074 63.100 -0.482 0.000 0.772 125 P CB -0.090 31.063 31.700 -0.913 0.000 0.855 126 P HA 0.164 nan 4.420 nan 0.000 0.268 126 P C 0.487 177.676 177.300 -0.186 0.000 1.204 126 P CA 0.104 63.101 63.100 -0.171 0.000 0.768 126 P CB 0.334 31.938 31.700 -0.159 0.000 0.842 127 K N -0.016 120.303 120.400 -0.136 0.000 2.379 127 K HA 0.150 4.470 4.320 0.000 0.000 0.194 127 K C 0.713 177.254 176.600 -0.098 0.000 1.031 127 K CA 0.637 56.853 56.287 -0.117 0.000 1.037 127 K CB 0.207 32.657 32.500 -0.083 0.000 0.824 127 K HN 0.387 nan 8.250 nan 0.000 0.516 128 T N -2.078 112.421 114.554 -0.091 0.000 2.907 128 T HA 0.233 4.583 4.350 0.000 0.000 0.292 128 T C -0.194 174.482 174.700 -0.039 0.000 1.043 128 T CA -0.724 61.359 62.100 -0.029 0.000 1.003 128 T CB 0.467 69.342 68.868 0.011 0.000 1.084 128 T HN 0.168 nan 8.240 nan 0.000 0.483 129 W N 1.243 122.518 121.300 -0.041 0.000 2.418 129 W HA 0.068 4.727 4.660 -0.000 0.000 0.292 129 W C 2.094 178.641 176.519 0.046 0.000 1.213 129 W CA 0.584 57.900 57.345 -0.049 0.000 1.283 129 W CB 0.002 29.303 29.460 -0.266 0.000 1.119 129 W HN 0.791 nan 8.180 nan 0.000 0.542 130 E N 0.376 120.703 120.200 0.212 0.000 2.130 130 E HA -0.262 4.088 4.350 0.000 0.000 0.196 130 E C 1.828 178.581 176.600 0.255 0.000 0.998 130 E CA 1.919 58.484 56.400 0.276 0.000 0.806 130 E CB -0.524 29.260 29.700 0.140 0.000 0.738 130 E HN 0.517 nan 8.360 nan 0.000 0.459 131 E N 0.385 120.668 120.200 0.139 0.000 2.502 131 E HA -0.043 4.307 4.350 0.000 0.000 0.194 131 E C 1.667 178.299 176.600 0.054 0.000 1.062 131 E CA 0.203 56.649 56.400 0.076 0.000 0.867 131 E CB -0.103 29.609 29.700 0.021 0.000 0.888 131 E HN 0.304 nan 8.360 nan 0.000 0.510 132 I N 1.401 122.031 120.570 0.099 0.000 2.252 132 I HA -0.123 4.047 4.170 0.000 0.000 0.245 132 I C -0.527 175.555 176.117 -0.059 0.000 1.102 132 I CA 0.735 62.059 61.300 0.041 0.000 1.385 132 I CB -1.327 36.734 38.000 0.101 0.000 1.064 132 I HN 0.094 nan 8.210 nan 0.000 0.414 133 P HA -0.197 nan 4.420 nan 0.000 0.214 133 P C 1.626 178.741 177.300 -0.308 0.000 1.163 133 P CA 2.026 64.843 63.100 -0.471 0.000 0.889 133 P CB -0.014 31.538 31.700 -0.246 0.000 0.790 134 A N -0.733 122.033 122.820 -0.090 0.000 1.908 134 A HA -0.197 4.123 4.320 0.000 0.000 0.218 134 A C 2.139 179.708 177.584 -0.025 0.000 1.181 134 A CA 1.607 53.629 52.037 -0.025 0.000 0.627 134 A CB -1.725 17.280 19.000 0.009 0.000 0.818 134 A HN 0.168 nan 8.150 nan 0.000 0.445 135 L N 0.327 121.530 121.223 -0.033 0.000 2.083 135 L HA -0.140 4.200 4.340 0.000 0.000 0.209 135 L C 1.820 178.683 176.870 -0.011 0.000 1.083 135 L CA 2.746 57.575 54.840 -0.018 0.000 0.752 135 L CB -0.792 41.255 42.059 -0.020 0.000 0.899 135 L HN 0.510 nan 8.230 nan 0.000 0.433 136 D N -0.633 119.740 120.400 -0.045 0.000 2.097 136 D HA -0.258 4.382 4.640 0.000 0.000 0.197 136 D C 2.272 178.615 176.300 0.071 0.000 0.984 136 D CA 1.531 55.537 54.000 0.010 0.000 0.826 136 D CB -0.116 40.673 40.800 -0.018 0.000 0.973 136 D HN 0.350 nan 8.370 nan 0.000 0.460 137 K N 0.431 120.880 120.400 0.081 0.000 2.063 137 K HA -0.261 4.059 4.320 0.000 0.000 0.208 137 K C 2.119 178.758 176.600 0.064 0.000 1.048 137 K CA 1.603 57.959 56.287 0.115 0.000 0.928 137 K CB -0.179 32.394 32.500 0.121 0.000 0.713 137 K HN 0.218 nan 8.250 nan 0.000 0.442 138 E N 0.465 120.690 120.200 0.041 0.000 2.077 138 E HA -0.174 4.176 4.350 0.000 0.000 0.193 138 E C 1.971 178.589 176.600 0.030 0.000 0.989 138 E CA 1.073 57.491 56.400 0.029 0.000 0.800 138 E CB -0.015 29.696 29.700 0.019 0.000 0.746 138 E HN 0.371 nan 8.360 nan 0.000 0.452 139 L N 0.222 121.465 121.223 0.034 0.000 2.395 139 L HA -0.054 4.286 4.340 0.000 0.000 0.218 139 L C 2.219 179.111 176.870 0.037 0.000 1.130 139 L CA 0.411 55.271 54.840 0.034 0.000 0.826 139 L CB -0.020 42.062 42.059 0.039 0.000 0.941 139 L HN -0.020 nan 8.230 nan 0.000 0.451 140 K N 0.746 121.174 120.400 0.046 0.000 2.217 140 K HA 0.007 4.327 4.320 0.000 0.000 0.202 140 K C 1.728 178.346 176.600 0.030 0.000 1.051 140 K CA 0.875 57.188 56.287 0.044 0.000 0.952 140 K CB -0.189 32.346 32.500 0.057 0.000 0.736 140 K HN 0.189 nan 8.250 nan 0.000 0.453 141 A N 0.437 123.273 122.820 0.028 0.000 2.250 141 A HA -0.003 4.317 4.320 0.000 0.000 0.208 141 A C 0.408 178.001 177.584 0.016 0.000 1.254 141 A CA 0.723 52.772 52.037 0.020 0.000 0.858 141 A CB -0.273 18.739 19.000 0.019 0.000 0.820 141 A HN 0.240 nan 8.150 nan 0.000 0.484 142 K N -2.012 118.398 120.400 0.016 0.000 2.603 142 K HA 0.273 4.593 4.320 0.000 0.000 0.195 142 K C 0.736 177.342 176.600 0.011 0.000 1.213 142 K CA 0.257 56.551 56.287 0.012 0.000 1.084 142 K CB 0.615 33.121 32.500 0.011 0.000 0.981 142 K HN 0.576 nan 8.250 nan 0.000 0.577 143 G N 2.338 111.147 108.800 0.014 0.000 2.168 143 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 143 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 143 G C -0.206 174.704 174.900 0.016 0.000 0.997 143 G CA 0.732 45.840 45.100 0.013 0.000 0.708 143 G HN 0.222 nan 8.290 nan 0.000 0.520 144 K N -0.232 120.181 120.400 0.022 0.000 2.306 144 K HA 0.727 5.047 4.320 0.000 0.000 0.236 144 K C 0.205 176.831 176.600 0.043 0.000 1.013 144 K CA -0.132 56.171 56.287 0.026 0.000 0.857 144 K CB 1.895 34.407 32.500 0.020 0.000 1.214 144 K HN 0.397 nan 8.250 nan 0.000 0.449 145 S N -0.876 114.856 115.700 0.054 0.000 2.648 145 S HA 0.554 5.024 4.470 0.000 0.000 0.305 145 S C 0.560 175.210 174.600 0.082 0.000 1.094 145 S CA -0.594 57.651 58.200 0.075 0.000 0.983 145 S CB 1.775 65.024 63.200 0.081 0.000 1.101 145 S HN 0.659 nan 8.310 nan 0.000 0.514 146 A N 0.377 123.250 122.820 0.087 0.000 1.878 146 A HA 0.476 4.796 4.320 0.000 0.000 0.213 146 A C 0.531 178.180 177.584 0.110 0.000 1.192 146 A CA 0.830 52.915 52.037 0.079 0.000 0.619 146 A CB -0.588 18.439 19.000 0.046 0.000 0.837 146 A HN 1.049 nan 8.150 nan 0.000 0.446 147 L N -0.972 120.333 121.223 0.137 0.000 2.464 147 L HA 0.698 5.038 4.340 0.000 0.000 0.266 147 L C -1.259 175.751 176.870 0.234 0.000 0.965 147 L CA -0.156 54.794 54.840 0.184 0.000 0.833 147 L CB 1.832 43.993 42.059 0.171 0.000 1.296 147 L HN 0.294 nan 8.230 nan 0.000 0.405 148 M N 6.063 125.812 119.600 0.248 0.000 2.267 148 M HA 0.610 5.090 4.480 0.000 0.000 0.289 148 M C -1.589 174.871 176.300 0.266 0.000 1.043 148 M CA -0.479 54.937 55.300 0.193 0.000 0.928 148 M CB 2.011 34.676 32.600 0.108 0.000 1.613 148 M HN 0.628 nan 8.290 nan 0.000 0.450 149 F N 0.548 120.502 119.950 0.007 0.000 2.693 149 F HA 0.518 5.046 4.527 0.001 0.000 0.309 149 F C -0.800 174.927 175.800 -0.121 0.000 1.129 149 F CA -1.357 56.611 58.000 -0.055 0.000 0.948 149 F CB 0.792 39.837 39.000 0.075 0.000 1.315 149 F HN 0.465 nan 8.300 nan 0.000 0.447 150 N N 2.043 120.565 118.700 -0.296 0.000 2.418 150 N HA 0.096 4.837 4.740 0.000 0.000 0.277 150 N C 0.218 175.560 175.510 -0.281 0.000 1.317 150 N CA 0.198 52.992 53.050 -0.426 0.000 0.922 150 N CB 0.323 38.352 38.487 -0.764 0.000 1.194 150 N HN 0.804 nan 8.380 nan 0.000 0.485 151 L N 2.146 123.198 121.223 -0.286 0.000 2.592 151 L HA 0.072 4.413 4.340 0.000 0.000 0.227 151 L C 1.625 178.486 176.870 -0.015 0.000 1.127 151 L CA 0.072 54.803 54.840 -0.181 0.000 0.884 151 L CB -0.034 41.875 42.059 -0.251 0.000 1.065 151 L HN 0.447 nan 8.230 nan 0.000 0.457 152 Q N -0.016 119.781 119.800 -0.006 0.000 2.269 152 Q HA 0.082 4.422 4.340 0.000 0.000 0.201 152 Q C 0.320 176.391 176.000 0.117 0.000 0.946 152 Q CA 0.789 56.617 55.803 0.042 0.000 0.877 152 Q CB 0.260 29.009 28.738 0.018 0.000 0.963 152 Q HN 0.343 nan 8.270 nan 0.000 0.472 153 E N 1.594 121.919 120.200 0.208 0.000 2.133 153 E HA 0.158 4.508 4.350 0.000 0.000 0.274 153 E C -1.770 175.085 176.600 0.426 0.000 0.930 153 E CA -2.156 54.428 56.400 0.305 0.000 0.770 153 E CB 1.718 31.665 29.700 0.412 0.000 1.104 153 E HN -0.064 nan 8.360 nan 0.000 0.403 154 P HA -0.181 nan 4.420 nan 0.000 0.226 154 P C 1.200 178.877 177.300 0.628 0.000 1.146 154 P CA 0.848 64.245 63.100 0.495 0.000 0.773 154 P CB 0.181 32.196 31.700 0.525 0.000 0.772 155 Y N 0.052 120.508 120.300 0.260 0.000 2.274 155 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 155 Y C 2.016 178.070 175.900 0.257 0.000 1.145 155 Y CA 1.471 59.683 58.100 0.187 0.000 1.203 155 Y CB -0.876 37.487 38.460 -0.161 0.000 0.984 155 Y HN -0.225 nan 8.280 nan 0.000 0.533 156 F N -0.819 119.397 119.950 0.443 0.000 2.293 156 F HA -0.106 4.422 4.527 0.001 0.000 0.297 156 F C 2.520 178.576 175.800 0.427 0.000 1.089 156 F CA 1.633 59.889 58.000 0.427 0.000 1.377 156 F CB -0.666 38.673 39.000 0.566 0.000 1.051 156 F HN 0.073 nan 8.300 nan 0.000 0.511 157 T N -3.672 111.248 114.554 0.610 0.000 3.057 157 T HA -0.143 4.207 4.350 0.000 0.000 0.254 157 T C 1.860 176.722 174.700 0.270 0.000 1.094 157 T CA -0.035 62.335 62.100 0.449 0.000 1.088 157 T CB -0.707 68.388 68.868 0.377 0.000 0.934 157 T HN 0.495 nan 8.240 nan 0.000 0.497 158 W N 2.842 124.258 121.300 0.194 0.000 2.350 158 W HA -0.037 4.623 4.660 -0.000 0.000 0.289 158 W C -1.740 174.775 176.519 -0.007 0.000 1.215 158 W CA 0.772 58.197 57.345 0.134 0.000 1.236 158 W CB -0.964 28.684 29.460 0.312 0.000 1.130 158 W HN 0.303 nan 8.180 nan 0.000 0.541 159 P HA -0.218 nan 4.420 nan 0.000 0.216 159 P C 1.787 178.929 177.300 -0.263 0.000 1.150 159 P CA 1.635 64.655 63.100 -0.134 0.000 0.837 159 P CB -0.404 31.296 31.700 0.000 0.000 0.786 160 L N -0.835 120.187 121.223 -0.335 0.000 2.044 160 L HA -0.057 4.284 4.340 0.000 0.000 0.205 160 L C 2.138 178.644 176.870 -0.607 0.000 1.075 160 L CA 1.638 56.103 54.840 -0.624 0.000 0.747 160 L CB -1.233 40.230 42.059 -0.994 0.000 0.903 160 L HN -0.142 nan 8.230 nan 0.000 0.435 161 I N 0.109 120.334 120.570 -0.575 0.000 2.264 161 I HA -0.296 3.874 4.170 0.000 0.000 0.248 161 I C 2.423 178.136 176.117 -0.674 0.000 1.111 161 I CA 1.348 62.286 61.300 -0.603 0.000 1.382 161 I CB -0.604 37.012 38.000 -0.641 0.000 1.060 161 I HN 0.389 nan 8.210 nan 0.000 0.418 162 A N 0.358 122.650 122.820 -0.879 0.000 2.123 162 A HA 0.162 4.482 4.320 0.000 0.000 0.214 162 A C 2.484 179.899 177.584 -0.282 0.000 1.152 162 A CA 1.003 52.661 52.037 -0.633 0.000 0.728 162 A CB -0.474 18.095 19.000 -0.718 0.000 0.814 162 A HN 0.385 nan 8.150 nan 0.000 0.464 163 A N 0.608 123.289 122.820 -0.233 0.000 1.869 163 A HA -0.283 4.037 4.320 0.000 0.000 0.218 163 A C 1.739 179.322 177.584 -0.003 0.000 1.203 163 A CA 2.212 54.211 52.037 -0.064 0.000 0.638 163 A CB -0.707 18.306 19.000 0.021 0.000 0.831 163 A HN 0.456 nan 8.150 nan 0.000 0.450 164 D N -2.472 117.956 120.400 0.045 0.000 2.319 164 D HA 0.332 4.972 4.640 0.000 0.000 0.230 164 D C 0.905 177.203 176.300 -0.004 0.000 1.094 164 D CA 1.168 55.174 54.000 0.011 0.000 0.856 164 D CB -0.066 40.749 40.800 0.026 0.000 0.915 164 D HN 0.595 nan 8.370 nan 0.000 0.517 165 G N -1.407 107.388 108.800 -0.008 0.000 2.273 165 G HA2 -0.068 3.892 3.960 0.000 0.000 0.162 165 G HA3 -0.068 3.892 3.960 0.000 0.000 0.162 165 G C 0.636 175.576 174.900 0.066 0.000 1.006 165 G CA -0.286 44.842 45.100 0.048 0.000 0.704 165 G HN 0.503 nan 8.290 nan 0.000 0.487 166 G N 0.056 108.812 108.800 -0.074 0.000 2.503 166 G HA2 0.736 4.696 3.960 0.000 0.000 0.257 166 G HA3 0.736 4.696 3.960 0.000 0.000 0.257 166 G C -0.369 174.554 174.900 0.038 0.000 1.214 166 G CA 0.269 45.276 45.100 -0.154 0.000 0.839 166 G HN 1.544 nan 8.290 nan 0.000 0.559 167 Y N -2.424 117.982 120.300 0.178 0.000 2.677 167 Y HA 0.700 5.251 4.550 0.000 0.000 0.334 167 Y C 0.500 176.570 175.900 0.284 0.000 1.196 167 Y CA -0.810 57.481 58.100 0.319 0.000 1.059 167 Y CB 0.599 39.148 38.460 0.148 0.000 1.315 167 Y HN 0.739 nan 8.280 nan 0.000 0.455 168 A N 1.071 124.040 122.820 0.248 0.000 1.974 168 A HA 0.501 4.821 4.320 0.000 0.000 0.219 168 A C -0.553 176.763 177.584 -0.448 0.000 1.479 168 A CA 0.748 52.456 52.037 -0.549 0.000 0.615 168 A CB -0.332 17.842 19.000 -1.377 0.000 1.130 168 A HN 0.547 nan 8.150 nan 0.000 0.497 169 F N 0.173 120.181 119.950 0.096 0.000 2.477 169 F HA 0.437 4.964 4.527 -0.000 0.000 0.335 169 F C 0.079 176.071 175.800 0.320 0.000 1.130 169 F CA -0.826 57.297 58.000 0.204 0.000 0.948 169 F CB 1.593 40.646 39.000 0.087 0.000 1.154 169 F HN 0.189 nan 8.300 nan 0.000 0.439 170 K N 2.987 123.627 120.400 0.400 0.000 2.412 170 K HA 0.057 4.377 4.320 0.000 0.000 0.281 170 K C -1.186 175.564 176.600 0.250 0.000 1.027 170 K CA -0.208 56.177 56.287 0.164 0.000 0.989 170 K CB 0.407 32.889 32.500 -0.029 0.000 0.935 170 K HN 0.691 nan 8.250 nan 0.000 0.475 171 Y N 5.351 125.693 120.300 0.070 0.000 2.425 171 Y HA 0.137 4.687 4.550 0.000 0.000 0.347 171 Y C -0.924 174.897 175.900 -0.131 0.000 0.976 171 Y CA -0.084 57.914 58.100 -0.170 0.000 1.190 171 Y CB 0.361 38.627 38.460 -0.322 0.000 1.136 171 Y HN 0.657 nan 8.280 nan 0.000 0.517 172 E N 3.541 123.421 120.200 -0.533 0.000 2.352 172 E HA 0.323 4.673 4.350 0.000 0.000 0.280 172 E C -0.770 175.587 176.600 -0.405 0.000 0.930 172 E CA -1.074 55.099 56.400 -0.377 0.000 0.765 172 E CB 1.199 30.803 29.700 -0.159 0.000 1.219 172 E HN 0.751 nan 8.360 nan 0.000 0.434 173 N N 0.848 119.366 118.700 -0.305 0.000 2.818 173 N HA -0.225 4.515 4.740 0.000 0.000 0.250 173 N C 0.661 176.002 175.510 -0.282 0.000 1.108 173 N CA 0.559 53.474 53.050 -0.225 0.000 0.745 173 N CB -1.067 37.324 38.487 -0.160 0.000 1.104 173 N HN 1.096 nan 8.380 nan 0.000 0.557 174 G N -0.015 108.519 108.800 -0.444 0.000 2.157 174 G HA2 -0.349 3.611 3.960 0.000 0.000 0.248 174 G HA3 -0.349 3.611 3.960 0.000 0.000 0.248 174 G C -0.073 174.556 174.900 -0.451 0.000 0.979 174 G CA 1.086 45.970 45.100 -0.360 0.000 0.650 174 G HN 0.830 nan 8.290 nan 0.000 0.529 175 K N -1.794 118.157 120.400 -0.747 0.000 2.571 175 K HA 0.646 4.966 4.320 0.000 0.000 0.289 175 K C -1.121 175.167 176.600 -0.520 0.000 1.028 175 K CA -1.364 54.649 56.287 -0.457 0.000 0.895 175 K CB 0.873 33.273 32.500 -0.166 0.000 1.534 175 K HN 0.014 nan 8.250 nan 0.000 0.421 176 Y N 1.175 121.487 120.300 0.020 0.000 2.365 176 Y HA 0.121 4.671 4.550 0.001 0.000 0.340 176 Y C 0.108 176.010 175.900 0.004 0.000 1.016 176 Y CA -0.104 58.041 58.100 0.076 0.000 1.196 176 Y CB 0.838 39.352 38.460 0.089 0.000 1.167 176 Y HN 0.545 nan 8.280 nan 0.000 0.509 177 D N 5.193 125.702 120.400 0.182 0.000 2.338 177 D HA 0.021 4.661 4.640 0.000 0.000 0.255 177 D C 1.015 177.467 176.300 0.252 0.000 1.237 177 D CA 0.012 54.102 54.000 0.150 0.000 0.883 177 D CB 0.606 41.483 40.800 0.130 0.000 1.087 177 D HN 0.722 nan 8.370 nan 0.000 0.485 178 I N 0.800 121.460 120.570 0.150 0.000 3.444 178 I HA 0.008 4.178 4.170 0.000 0.000 0.287 178 I C 1.109 177.411 176.117 0.308 0.000 1.302 178 I CA 0.106 61.518 61.300 0.186 0.000 1.368 178 I CB 0.117 38.099 38.000 -0.030 0.000 1.048 178 I HN -0.031 nan 8.210 nan 0.000 0.487 179 K N 0.673 121.210 120.400 0.229 0.000 2.348 179 K HA 0.122 4.442 4.320 0.000 0.000 0.194 179 K C 0.151 176.869 176.600 0.196 0.000 1.052 179 K CA 0.364 56.763 56.287 0.187 0.000 1.004 179 K CB -0.007 32.567 32.500 0.123 0.000 0.873 179 K HN 0.227 nan 8.250 nan 0.000 0.523 180 D N 1.929 122.471 120.400 0.235 0.000 2.517 180 D HA 0.092 4.732 4.640 0.000 0.000 0.220 180 D C -1.013 175.489 176.300 0.337 0.000 1.158 180 D CA -0.129 54.023 54.000 0.254 0.000 0.992 180 D CB 0.043 40.985 40.800 0.236 0.000 1.058 180 D HN -0.288 nan 8.370 nan 0.000 0.516 181 V N 2.011 122.040 119.914 0.191 0.000 2.483 181 V HA 0.606 4.727 4.120 0.000 0.000 0.295 181 V C 1.235 177.206 176.094 -0.206 0.000 1.035 181 V CA -0.807 61.505 62.300 0.021 0.000 0.896 181 V CB 1.971 33.764 31.823 -0.049 0.000 0.986 181 V HN 0.524 nan 8.190 nan 0.000 0.447 182 G N 2.136 110.561 108.800 -0.625 0.000 4.291 182 G HA2 0.317 4.278 3.960 0.000 0.000 0.304 182 G HA3 0.317 4.278 3.960 0.000 0.000 0.304 182 G C 0.750 175.424 174.900 -0.377 0.000 1.264 182 G CA 0.483 45.005 45.100 -0.965 0.000 1.039 182 G HN 0.810 nan 8.290 nan 0.000 0.578 183 V N -2.853 116.993 119.914 -0.113 0.000 3.354 183 V HA 0.191 4.311 4.120 0.000 0.000 0.258 183 V C 1.185 177.272 176.094 -0.012 0.000 1.159 183 V CA 1.584 63.918 62.300 0.057 0.000 1.125 183 V CB 0.586 32.489 31.823 0.134 0.000 0.774 183 V HN 0.194 nan 8.190 nan 0.000 0.464 184 D N 1.315 121.682 120.400 -0.055 0.000 2.402 184 D HA 0.126 4.766 4.640 0.000 0.000 0.216 184 D C 0.622 176.893 176.300 -0.049 0.000 1.128 184 D CA -0.079 53.898 54.000 -0.038 0.000 0.833 184 D CB -0.124 40.663 40.800 -0.022 0.000 0.971 184 D HN 0.793 nan 8.370 nan 0.000 0.503 185 N N -0.395 118.255 118.700 -0.083 0.000 2.364 185 N HA 0.265 5.005 4.740 0.000 0.000 0.264 185 N C 1.291 176.779 175.510 -0.038 0.000 1.263 185 N CA 0.044 53.057 53.050 -0.061 0.000 0.959 185 N CB 0.208 38.645 38.487 -0.083 0.000 1.204 185 N HN -0.128 nan 8.380 nan 0.000 0.550 186 A N -0.471 122.339 122.820 -0.018 0.000 1.877 186 A HA -0.002 4.318 4.320 0.000 0.000 0.216 186 A C 2.067 179.648 177.584 -0.005 0.000 1.186 186 A CA 2.029 54.063 52.037 -0.006 0.000 0.620 186 A CB -1.781 17.219 19.000 0.001 0.000 0.822 186 A HN 0.802 nan 8.150 nan 0.000 0.443 187 G N -0.506 108.286 108.800 -0.012 0.000 2.446 187 G HA2 -0.048 3.912 3.960 0.000 0.000 0.217 187 G HA3 -0.048 3.912 3.960 0.000 0.000 0.217 187 G C 1.769 176.646 174.900 -0.039 0.000 1.168 187 G CA 1.669 46.762 45.100 -0.012 0.000 0.771 187 G HN 0.855 nan 8.290 nan 0.000 0.551 188 A N 0.600 123.367 122.820 -0.088 0.000 1.930 188 A HA 0.029 4.349 4.320 0.000 0.000 0.217 188 A C 2.316 179.851 177.584 -0.081 0.000 1.175 188 A CA 1.952 53.908 52.037 -0.136 0.000 0.627 188 A CB -0.317 18.605 19.000 -0.130 0.000 0.815 188 A HN 0.394 nan 8.150 nan 0.000 0.443 189 K N -0.260 120.119 120.400 -0.036 0.000 2.057 189 K HA -0.029 4.291 4.320 0.000 0.000 0.206 189 K C 2.327 178.941 176.600 0.023 0.000 1.050 189 K CA 1.059 57.341 56.287 -0.009 0.000 0.935 189 K CB -0.320 32.181 32.500 0.001 0.000 0.715 189 K HN 0.430 nan 8.250 nan 0.000 0.439 190 A N 1.265 124.123 122.820 0.063 0.000 1.877 190 A HA -0.114 4.206 4.320 0.000 0.000 0.216 190 A C 2.426 180.140 177.584 0.216 0.000 1.186 190 A CA 2.016 54.157 52.037 0.175 0.000 0.620 190 A CB -1.268 17.848 19.000 0.194 0.000 0.822 190 A HN 0.432 nan 8.150 nan 0.000 0.443 191 G N -0.437 108.392 108.800 0.049 0.000 2.418 191 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 191 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 191 G C 1.469 176.177 174.900 -0.321 0.000 1.158 191 G CA 1.207 46.063 45.100 -0.407 0.000 0.771 191 G HN 0.494 nan 8.290 nan 0.000 0.545 192 L N 0.847 121.974 121.223 -0.160 0.000 2.156 192 L HA 0.108 4.448 4.340 0.000 0.000 0.208 192 L C 2.788 179.634 176.870 -0.040 0.000 1.095 192 L CA 2.121 56.903 54.840 -0.097 0.000 0.770 192 L CB -0.806 41.220 42.059 -0.055 0.000 0.914 192 L HN 0.144 nan 8.230 nan 0.000 0.439 193 T N -0.742 113.814 114.554 0.004 0.000 2.788 193 T HA -0.202 4.148 4.350 0.000 0.000 0.268 193 T C 1.605 176.338 174.700 0.054 0.000 1.044 193 T CA 1.832 63.955 62.100 0.038 0.000 1.139 193 T CB -0.465 68.449 68.868 0.076 0.000 0.867 193 T HN 0.384 nan 8.240 nan 0.000 0.454 194 F N 1.325 121.229 119.950 -0.076 0.000 2.146 194 F HA -0.002 4.525 4.527 0.000 0.000 0.298 194 F C 1.937 177.681 175.800 -0.094 0.000 1.096 194 F CA 0.698 58.654 58.000 -0.073 0.000 1.275 194 F CB -0.356 38.521 39.000 -0.205 0.000 1.008 194 F HN 0.031 nan 8.300 nan 0.000 0.480 195 L N -0.015 121.205 121.223 -0.005 0.000 1.994 195 L HA -0.156 4.184 4.340 0.000 0.000 0.208 195 L C 2.203 179.042 176.870 -0.052 0.000 1.071 195 L CA 1.748 56.574 54.840 -0.023 0.000 0.745 195 L CB -1.010 41.030 42.059 -0.033 0.000 0.892 195 L HN 0.038 nan 8.230 nan 0.000 0.431 196 V N -0.017 119.868 119.914 -0.049 0.000 2.490 196 V HA -0.269 3.851 4.120 0.000 0.000 0.250 196 V C 2.217 178.271 176.094 -0.066 0.000 1.061 196 V CA 1.838 64.112 62.300 -0.045 0.000 1.064 196 V CB -0.907 30.899 31.823 -0.029 0.000 0.670 196 V HN 0.484 nan 8.190 nan 0.000 0.461 197 D N 0.055 120.390 120.400 -0.107 0.000 2.144 197 D HA -0.078 4.562 4.640 0.000 0.000 0.200 197 D C 2.173 178.397 176.300 -0.126 0.000 0.978 197 D CA 1.020 54.944 54.000 -0.126 0.000 0.833 197 D CB -0.059 40.635 40.800 -0.176 0.000 0.961 197 D HN 0.351 nan 8.370 nan 0.000 0.470 198 L N 0.524 121.646 121.223 -0.168 0.000 2.083 198 L HA -0.128 4.212 4.340 0.000 0.000 0.209 198 L C 2.462 179.339 176.870 0.012 0.000 1.083 198 L CA 0.694 55.513 54.840 -0.035 0.000 0.752 198 L CB -0.193 41.864 42.059 -0.003 0.000 0.899 198 L HN 0.017 nan 8.230 nan 0.000 0.433 199 I N -0.577 119.978 120.570 -0.025 0.000 2.233 199 I HA -0.239 3.931 4.170 0.000 0.000 0.243 199 I C 2.431 178.518 176.117 -0.050 0.000 1.093 199 I CA 1.204 62.486 61.300 -0.031 0.000 1.380 199 I CB -0.198 37.780 38.000 -0.036 0.000 1.067 199 I HN 0.155 nan 8.210 nan 0.000 0.413 200 K N 0.802 121.169 120.400 -0.055 0.000 2.103 200 K HA -0.073 4.247 4.320 0.000 0.000 0.204 200 K C 1.409 177.960 176.600 -0.082 0.000 1.052 200 K CA 1.253 57.505 56.287 -0.058 0.000 0.945 200 K CB -0.290 32.182 32.500 -0.047 0.000 0.722 200 K HN 0.401 nan 8.250 nan 0.000 0.443 201 N N 0.805 119.443 118.700 -0.103 0.000 2.521 201 N HA -0.035 4.705 4.740 0.000 0.000 0.188 201 N C -0.499 174.822 175.510 -0.315 0.000 1.146 201 N CA 0.042 52.988 53.050 -0.174 0.000 0.893 201 N CB 0.289 38.695 38.487 -0.134 0.000 0.975 201 N HN -0.013 nan 8.380 nan 0.000 0.451 202 K N -0.452 119.824 120.400 -0.205 0.000 3.339 202 K HA -0.195 4.125 4.320 0.000 0.000 0.299 202 K C -0.295 176.195 176.600 -0.184 0.000 1.270 202 K CA 0.632 56.812 56.287 -0.179 0.000 0.875 202 K CB -2.221 30.180 32.500 -0.165 0.000 1.298 202 K HN 0.539 nan 8.250 nan 0.000 0.485 203 H N -1.009 118.056 119.070 -0.008 0.000 2.548 203 H HA 0.274 4.830 4.556 0.000 0.000 0.268 203 H C 0.964 176.307 175.328 0.025 0.000 0.975 203 H CA 0.658 56.714 56.048 0.014 0.000 1.195 203 H CB 0.361 30.135 29.762 0.020 0.000 1.397 203 H HN 0.264 nan 8.280 nan 0.000 0.572 204 M N -0.187 119.469 119.600 0.095 0.000 2.622 204 M HA 0.207 4.688 4.480 0.000 0.000 0.276 204 M C -0.782 175.512 176.300 -0.009 0.000 1.265 204 M CA -0.713 54.613 55.300 0.044 0.000 0.850 204 M CB 3.188 35.813 32.600 0.043 0.000 1.720 204 M HN -0.132 nan 8.290 nan 0.000 0.465 205 N N 0.433 119.113 118.700 -0.033 0.000 2.372 205 N HA 0.464 5.204 4.740 0.000 0.000 0.285 205 N C 0.110 175.582 175.510 -0.062 0.000 1.008 205 N CA 0.063 53.088 53.050 -0.042 0.000 0.880 205 N CB 2.079 40.546 38.487 -0.034 0.000 1.239 205 N HN 0.820 nan 8.380 nan 0.000 0.484 206 A N 2.940 125.728 122.820 -0.054 0.000 2.139 206 A HA -0.154 4.166 4.320 0.000 0.000 0.221 206 A C 1.200 178.750 177.584 -0.056 0.000 1.159 206 A CA 1.358 53.361 52.037 -0.057 0.000 0.662 206 A CB -0.082 18.895 19.000 -0.040 0.000 0.796 206 A HN 0.741 nan 8.150 nan 0.000 0.463 207 D N -0.537 119.833 120.400 -0.050 0.000 2.348 207 D HA 0.013 4.653 4.640 0.000 0.000 0.211 207 D C 0.183 176.451 176.300 -0.055 0.000 0.998 207 D CA 0.458 54.433 54.000 -0.043 0.000 0.873 207 D CB -0.246 40.536 40.800 -0.030 0.000 0.925 207 D HN 0.247 nan 8.370 nan 0.000 0.524 208 T N 2.703 117.210 114.554 -0.078 0.000 2.822 208 T HA 0.086 4.436 4.350 0.000 0.000 0.288 208 T C 0.213 174.845 174.700 -0.114 0.000 0.991 208 T CA 0.188 62.230 62.100 -0.098 0.000 1.176 208 T CB 0.546 69.333 68.868 -0.136 0.000 0.951 208 T HN 0.232 nan 8.240 nan 0.000 0.526 209 D N 1.459 121.808 120.400 -0.086 0.000 2.689 209 D HA 0.185 4.825 4.640 0.000 0.000 0.255 209 D C 0.938 177.191 176.300 -0.078 0.000 1.113 209 D CA -0.979 52.979 54.000 -0.069 0.000 1.115 209 D CB 0.044 40.835 40.800 -0.015 0.000 1.334 209 D HN 0.308 nan 8.370 nan 0.000 0.621 210 Y N 0.361 120.575 120.300 -0.142 0.000 2.165 210 Y HA -0.200 4.349 4.550 -0.001 0.000 0.286 210 Y C 2.407 178.276 175.900 -0.053 0.000 1.155 210 Y CA 2.351 60.374 58.100 -0.128 0.000 1.164 210 Y CB -0.227 38.172 38.460 -0.101 0.000 0.978 210 Y HN 0.313 nan 8.280 nan 0.000 0.513 211 S N 0.094 115.867 115.700 0.121 0.000 2.356 211 S HA -0.173 4.297 4.470 0.000 0.000 0.223 211 S C 1.935 176.535 174.600 0.000 0.000 1.032 211 S CA 1.397 59.643 58.200 0.077 0.000 1.005 211 S CB -0.389 62.851 63.200 0.067 0.000 0.867 211 S HN 0.364 nan 8.310 nan 0.000 0.449 212 I N 2.040 122.599 120.570 -0.019 0.000 2.127 212 I HA -0.205 3.965 4.170 0.000 0.000 0.241 212 I C 2.754 178.849 176.117 -0.037 0.000 1.075 212 I CA 1.598 62.883 61.300 -0.026 0.000 1.334 212 I CB -1.778 36.201 38.000 -0.035 0.000 1.040 212 I HN 0.247 nan 8.210 nan 0.000 0.405 213 A N 0.186 122.955 122.820 -0.084 0.000 1.902 213 A HA -0.251 4.069 4.320 0.000 0.000 0.217 213 A C 2.386 179.938 177.584 -0.053 0.000 1.181 213 A CA 1.921 53.915 52.037 -0.072 0.000 0.623 213 A CB -0.703 18.217 19.000 -0.133 0.000 0.818 213 A HN 0.548 nan 8.150 nan 0.000 0.443 214 E N -0.223 119.893 120.200 -0.140 0.000 2.047 214 E HA -0.099 4.251 4.350 0.000 0.000 0.191 214 E C 2.174 178.793 176.600 0.031 0.000 0.987 214 E CA 1.003 57.355 56.400 -0.081 0.000 0.799 214 E CB -0.263 29.359 29.700 -0.130 0.000 0.752 214 E HN 0.520 nan 8.360 nan 0.000 0.449 215 A N 1.255 124.086 122.820 0.018 0.000 1.902 215 A HA -0.118 4.203 4.320 0.000 0.000 0.217 215 A C 2.402 180.005 177.584 0.032 0.000 1.181 215 A CA 1.889 53.943 52.037 0.027 0.000 0.623 215 A CB -0.839 18.172 19.000 0.018 0.000 0.818 215 A HN 0.423 nan 8.150 nan 0.000 0.443 216 A N -1.300 121.545 122.820 0.041 0.000 1.877 216 A HA -0.075 4.246 4.320 0.000 0.000 0.216 216 A C 2.106 179.731 177.584 0.067 0.000 1.186 216 A CA 1.667 53.733 52.037 0.048 0.000 0.620 216 A CB -0.724 18.311 19.000 0.059 0.000 0.822 216 A HN 0.675 nan 8.150 nan 0.000 0.443 217 F N 1.085 121.022 119.950 -0.022 0.000 2.163 217 F HA -0.092 4.435 4.527 -0.001 0.000 0.297 217 F C 1.908 177.689 175.800 -0.031 0.000 1.094 217 F CA 1.839 59.827 58.000 -0.019 0.000 1.290 217 F CB -0.277 38.708 39.000 -0.025 0.000 1.017 217 F HN 0.293 nan 8.300 nan 0.000 0.483 218 N N -0.175 118.565 118.700 0.066 0.000 2.512 218 N HA -0.090 4.650 4.740 0.000 0.000 0.183 218 N C 0.848 176.310 175.510 -0.080 0.000 1.073 218 N CA 0.408 53.447 53.050 -0.019 0.000 0.911 218 N CB -0.032 38.486 38.487 0.050 0.000 0.964 218 N HN 0.310 nan 8.380 nan 0.000 0.447 219 K N 0.027 120.380 120.400 -0.078 0.000 2.373 219 K HA 0.144 4.464 4.320 0.000 0.000 0.202 219 K C 0.638 177.176 176.600 -0.104 0.000 1.025 219 K CA -0.115 56.131 56.287 -0.068 0.000 1.115 219 K CB 0.944 33.424 32.500 -0.033 0.000 0.858 219 K HN 0.079 nan 8.250 nan 0.000 0.525 220 G N 2.231 110.916 108.800 -0.192 0.000 2.249 220 G HA2 -0.304 3.656 3.960 0.000 0.000 0.273 220 G HA3 -0.304 3.656 3.960 0.000 0.000 0.273 220 G C 0.311 175.137 174.900 -0.124 0.000 1.036 220 G CA 0.616 45.586 45.100 -0.217 0.000 0.824 220 G HN 0.512 nan 8.290 nan 0.000 0.504 221 E N -1.218 118.932 120.200 -0.083 0.000 2.415 221 E HA 0.137 4.487 4.350 0.000 0.000 0.197 221 E C 0.999 177.601 176.600 0.003 0.000 1.007 221 E CA 0.761 57.144 56.400 -0.028 0.000 0.890 221 E CB 0.668 30.363 29.700 -0.009 0.000 0.891 221 E HN 0.331 nan 8.360 nan 0.000 0.496 222 T N -0.962 113.601 114.554 0.015 0.000 2.886 222 T HA 0.466 4.816 4.350 0.000 0.000 0.292 222 T C 0.438 175.209 174.700 0.118 0.000 1.012 222 T CA -0.194 61.960 62.100 0.090 0.000 0.982 222 T CB 1.677 70.637 68.868 0.153 0.000 1.018 222 T HN -0.006 nan 8.240 nan 0.000 0.451 223 A N 4.746 127.648 122.820 0.136 0.000 1.969 223 A HA 0.319 4.639 4.320 0.000 0.000 0.218 223 A C 0.882 178.683 177.584 0.362 0.000 1.169 223 A CA 1.007 53.149 52.037 0.175 0.000 0.635 223 A CB -0.281 18.794 19.000 0.126 0.000 0.810 223 A HN 0.766 nan 8.150 nan 0.000 0.445 224 M N -2.803 117.006 119.600 0.349 0.000 2.618 224 M HA 0.534 5.014 4.480 0.000 0.000 0.281 224 M C -0.625 175.782 176.300 0.178 0.000 1.267 224 M CA -0.351 55.129 55.300 0.299 0.000 0.845 224 M CB 2.434 35.110 32.600 0.126 0.000 1.732 224 M HN 0.036 nan 8.290 nan 0.000 0.461 225 T N 0.561 115.066 114.554 -0.081 0.000 2.802 225 T HA 0.725 5.075 4.350 0.000 0.000 0.311 225 T C -2.106 172.518 174.700 -0.127 0.000 1.405 225 T CA -0.558 61.486 62.100 -0.094 0.000 1.016 225 T CB 1.502 70.208 68.868 -0.271 0.000 1.352 225 T HN 0.584 nan 8.240 nan 0.000 0.498 226 I N 3.619 124.183 120.570 -0.011 0.000 2.406 226 I HA 0.572 4.742 4.170 0.000 0.000 0.290 226 I C -0.128 176.115 176.117 0.210 0.000 0.999 226 I CA -0.719 60.582 61.300 0.001 0.000 1.124 226 I CB 1.688 39.578 38.000 -0.184 0.000 1.289 226 I HN 0.506 nan 8.210 nan 0.000 0.441 227 N N 2.803 121.571 118.700 0.112 0.000 3.179 227 N HA 0.495 5.235 4.740 0.000 0.000 0.250 227 N C -0.933 174.432 175.510 -0.242 0.000 1.507 227 N CA -0.370 52.757 53.050 0.129 0.000 0.883 227 N CB 2.386 40.887 38.487 0.024 0.000 1.435 227 N HN 0.655 nan 8.380 nan 0.000 0.532 228 G N 0.081 108.345 108.800 -0.894 0.000 2.552 228 G HA2 0.470 4.430 3.960 0.000 0.000 0.318 228 G HA3 0.470 4.430 3.960 0.000 0.000 0.318 228 G C -1.879 171.982 174.900 -1.732 0.000 1.240 228 G CA -1.090 43.073 45.100 -1.561 0.000 1.002 228 G HN 0.317 nan 8.290 nan 0.000 0.493 229 P HA -0.147 nan 4.420 nan 0.000 0.216 229 P C 1.436 177.937 177.300 -1.331 0.000 1.150 229 P CA 1.854 63.706 63.100 -2.080 0.000 0.843 229 P CB -0.040 30.919 31.700 -1.234 0.000 0.787 230 W N -0.033 120.988 121.300 -0.465 0.000 2.387 230 W HA -0.021 4.639 4.660 -0.000 0.000 0.272 230 W C 1.825 178.270 176.519 -0.123 0.000 1.224 230 W CA 1.006 58.230 57.345 -0.202 0.000 1.210 230 W CB -1.926 27.467 29.460 -0.111 0.000 1.125 230 W HN -0.118 nan 8.180 nan 0.000 0.572 231 A N -0.134 122.444 122.820 -0.404 0.000 2.123 231 A HA 0.047 4.367 4.320 0.000 0.000 0.214 231 A C 1.554 179.172 177.584 0.057 0.000 1.152 231 A CA 0.761 52.775 52.037 -0.039 0.000 0.728 231 A CB -1.168 17.780 19.000 -0.085 0.000 0.814 231 A HN 0.393 nan 8.150 nan 0.000 0.464 232 W N 0.846 122.088 121.300 -0.096 0.000 2.350 232 W HA -0.109 4.551 4.660 -0.000 0.000 0.289 232 W C 2.405 178.899 176.519 -0.040 0.000 1.215 232 W CA 0.781 58.076 57.345 -0.084 0.000 1.236 232 W CB -1.554 27.920 29.460 0.024 0.000 1.130 232 W HN 0.331 nan 8.180 nan 0.000 0.541 233 S N 0.644 116.480 115.700 0.228 0.000 2.359 233 S HA -0.196 4.274 4.470 0.000 0.000 0.224 233 S C 1.660 176.319 174.600 0.099 0.000 1.035 233 S CA 1.689 59.980 58.200 0.152 0.000 1.018 233 S CB -0.442 62.829 63.200 0.118 0.000 0.876 233 S HN 0.253 nan 8.310 nan 0.000 0.448 234 N N 1.336 120.089 118.700 0.088 0.000 2.244 234 N HA 0.084 4.824 4.740 0.000 0.000 0.183 234 N C 1.597 177.126 175.510 0.032 0.000 1.016 234 N CA 0.747 53.836 53.050 0.065 0.000 0.866 234 N CB -0.395 38.143 38.487 0.084 0.000 0.980 234 N HN 0.410 nan 8.380 nan 0.000 0.430 235 I N 0.942 121.504 120.570 -0.013 0.000 2.315 235 I HA -0.205 3.965 4.170 0.000 0.000 0.248 235 I C 1.387 177.443 176.117 -0.100 0.000 1.117 235 I CA 0.989 62.214 61.300 -0.125 0.000 1.404 235 I CB -0.169 37.574 38.000 -0.430 0.000 1.071 235 I HN -0.035 nan 8.210 nan 0.000 0.419 236 D N 0.571 120.964 120.400 -0.011 0.000 2.117 236 D HA -0.135 4.505 4.640 0.000 0.000 0.197 236 D C 2.201 178.539 176.300 0.063 0.000 0.987 236 D CA 1.498 55.554 54.000 0.094 0.000 0.829 236 D CB -0.332 40.547 40.800 0.132 0.000 0.961 236 D HN 0.233 nan 8.370 nan 0.000 0.460 237 T N 0.182 114.765 114.554 0.047 0.000 2.915 237 T HA -0.119 4.231 4.350 0.000 0.000 0.269 237 T C 2.023 176.738 174.700 0.025 0.000 1.071 237 T CA 1.454 63.577 62.100 0.038 0.000 1.132 237 T CB -0.160 68.730 68.868 0.038 0.000 0.878 237 T HN 0.208 nan 8.240 nan 0.000 0.479 238 S N 0.754 116.463 115.700 0.015 0.000 2.489 238 S HA 0.027 4.498 4.470 0.000 0.000 0.228 238 S C 1.014 175.612 174.600 -0.005 0.000 0.995 238 S CA 0.590 58.790 58.200 -0.001 0.000 0.934 238 S CB -0.304 62.888 63.200 -0.015 0.000 0.771 238 S HN 0.552 nan 8.310 nan 0.000 0.522 239 K N -0.670 119.739 120.400 0.015 0.000 3.467 239 K HA -0.103 4.218 4.320 0.000 0.000 0.309 239 K C -0.579 176.031 176.600 0.018 0.000 1.350 239 K CA 0.574 56.874 56.287 0.023 0.000 0.934 239 K CB -2.346 30.159 32.500 0.008 0.000 1.312 239 K HN 0.358 nan 8.250 nan 0.000 0.461 240 V N 2.607 122.524 119.914 0.005 0.000 2.585 240 V HA -0.017 4.103 4.120 0.000 0.000 0.296 240 V C 0.826 176.983 176.094 0.106 0.000 1.035 240 V CA -0.113 62.174 62.300 -0.021 0.000 1.084 240 V CB 0.822 32.556 31.823 -0.148 0.000 0.953 240 V HN 0.174 nan 8.190 nan 0.000 0.483 241 N N 5.338 124.058 118.700 0.034 0.000 2.415 241 N HA 0.234 4.974 4.740 0.000 0.000 0.250 241 N C -0.658 174.862 175.510 0.017 0.000 1.127 241 N CA 0.024 53.083 53.050 0.015 0.000 0.945 241 N CB 0.526 38.991 38.487 -0.038 0.000 1.196 241 N HN 0.755 nan 8.380 nan 0.000 0.499 242 Y N -0.931 119.284 120.300 -0.142 0.000 2.587 242 Y HA 0.857 5.408 4.550 0.001 0.000 0.337 242 Y C 0.248 175.923 175.900 -0.376 0.000 1.065 242 Y CA -1.392 56.589 58.100 -0.198 0.000 1.126 242 Y CB 1.123 39.602 38.460 0.033 0.000 1.279 242 Y HN 0.225 nan 8.280 nan 0.000 0.489 243 G N 0.403 108.797 108.800 -0.676 0.000 2.519 243 G HA2 0.571 4.531 3.960 0.000 0.000 0.307 243 G HA3 0.571 4.531 3.960 0.000 0.000 0.307 243 G C -2.124 172.597 174.900 -0.298 0.000 1.266 243 G CA -1.099 43.575 45.100 -0.709 0.000 0.970 243 G HN 0.653 nan 8.290 nan 0.000 0.481 244 V N 0.818 120.648 119.914 -0.140 0.000 2.378 244 V HA 0.722 4.842 4.120 0.000 0.000 0.288 244 V C 0.259 176.399 176.094 0.077 0.000 1.016 244 V CA -0.395 61.906 62.300 0.002 0.000 0.840 244 V CB 1.049 32.803 31.823 -0.114 0.000 0.994 244 V HN 0.924 nan 8.190 nan 0.000 0.431 245 T N 3.117 117.755 114.554 0.139 0.000 2.716 245 T HA 0.598 4.949 4.350 0.000 0.000 0.286 245 T C -0.578 174.146 174.700 0.040 0.000 1.052 245 T CA -0.362 61.791 62.100 0.089 0.000 1.024 245 T CB 1.903 70.827 68.868 0.094 0.000 1.349 245 T HN 0.290 nan 8.240 nan 0.000 0.525 246 V N 2.924 122.842 119.914 0.006 0.000 2.763 246 V HA 0.221 4.341 4.120 0.000 0.000 0.306 246 V C 0.733 176.805 176.094 -0.037 0.000 1.059 246 V CA -0.121 62.175 62.300 -0.007 0.000 1.138 246 V CB 0.063 31.876 31.823 -0.017 0.000 0.940 246 V HN 0.642 nan 8.190 nan 0.000 0.489 247 L N 6.929 128.138 121.223 -0.023 0.000 2.467 247 L HA 0.236 4.576 4.340 0.000 0.000 0.270 247 L C -1.680 175.138 176.870 -0.086 0.000 1.205 247 L CA -1.248 53.557 54.840 -0.057 0.000 0.828 247 L CB 0.278 42.354 42.059 0.028 0.000 1.101 247 L HN 0.503 nan 8.230 nan 0.000 0.479 248 P HA 0.072 nan 4.420 nan 0.000 0.272 248 P C -0.620 176.714 177.300 0.058 0.000 1.240 248 P CA -0.428 62.526 63.100 -0.244 0.000 0.791 248 P CB 0.480 31.802 31.700 -0.630 0.000 0.978 249 T N -1.719 112.897 114.554 0.103 0.000 2.874 249 T HA 0.525 4.875 4.350 0.000 0.000 0.281 249 T C -0.733 174.187 174.700 0.367 0.000 0.994 249 T CA -0.419 61.796 62.100 0.193 0.000 1.015 249 T CB 0.428 69.336 68.868 0.068 0.000 1.028 249 T HN 0.270 nan 8.240 nan 0.000 0.523 250 F N 1.542 121.520 119.950 0.047 0.000 2.536 250 F HA 0.480 5.008 4.527 0.001 0.000 0.322 250 F C 0.356 176.087 175.800 -0.114 0.000 1.144 250 F CA -1.456 56.486 58.000 -0.098 0.000 0.924 250 F CB 1.225 40.057 39.000 -0.280 0.000 1.181 250 F HN 0.903 nan 8.300 nan 0.000 0.438 251 K N 4.426 124.418 120.400 -0.681 0.000 3.077 251 K HA -0.198 4.122 4.320 0.000 0.000 0.264 251 K C 0.904 177.344 176.600 -0.267 0.000 1.008 251 K CA 0.837 56.784 56.287 -0.567 0.000 0.740 251 K CB -1.711 30.326 32.500 -0.772 0.000 1.273 251 K HN 1.420 nan 8.250 nan 0.000 0.477 252 G N -0.361 108.345 108.800 -0.157 0.000 2.184 252 G HA2 -0.350 3.611 3.960 0.000 0.000 0.264 252 G HA3 -0.350 3.611 3.960 0.000 0.000 0.264 252 G C -0.083 174.784 174.900 -0.054 0.000 0.975 252 G CA 0.912 45.961 45.100 -0.085 0.000 0.642 252 G HN 0.470 nan 8.290 nan 0.000 0.536 253 Q N 0.098 119.870 119.800 -0.046 0.000 2.348 253 Q HA 0.515 4.856 4.340 0.000 0.000 0.271 253 Q C -2.767 173.253 176.000 0.033 0.000 1.067 253 Q CA -2.248 53.547 55.803 -0.013 0.000 0.839 253 Q CB 2.285 31.008 28.738 -0.026 0.000 1.354 253 Q HN 0.144 nan 8.270 nan 0.000 0.447 254 P HA 0.029 nan 4.420 nan 0.000 0.272 254 P C -0.777 176.557 177.300 0.055 0.000 1.223 254 P CA 0.003 63.129 63.100 0.043 0.000 0.784 254 P CB 0.668 32.380 31.700 0.020 0.000 0.923 255 S N 1.691 117.446 115.700 0.091 0.000 2.564 255 S HA 0.158 4.628 4.470 0.000 0.000 0.278 255 S C 0.138 174.747 174.600 0.016 0.000 1.333 255 S CA -0.288 57.955 58.200 0.072 0.000 1.048 255 S CB -0.052 63.257 63.200 0.181 0.000 0.900 255 S HN 0.256 nan 8.310 nan 0.000 0.505 256 K N 3.773 124.145 120.400 -0.046 0.000 2.423 256 K HA 0.284 4.604 4.320 0.000 0.000 0.234 256 K C -2.546 174.035 176.600 -0.031 0.000 1.051 256 K CA -1.715 54.546 56.287 -0.042 0.000 1.021 256 K CB 0.921 33.374 32.500 -0.077 0.000 1.474 256 K HN 0.404 nan 8.250 nan 0.000 0.474 257 P HA 0.027 nan 4.420 nan 0.000 0.271 257 P C -0.675 176.739 177.300 0.190 0.000 1.218 257 P CA -0.300 62.843 63.100 0.072 0.000 0.780 257 P CB 0.585 32.321 31.700 0.060 0.000 0.901 258 F N 1.789 121.859 119.950 0.200 0.000 2.445 258 F HA 0.107 4.634 4.527 -0.000 0.000 0.359 258 F C 0.513 176.517 175.800 0.340 0.000 1.101 258 F CA -0.636 57.550 58.000 0.310 0.000 1.177 258 F CB 0.486 39.748 39.000 0.437 0.000 1.110 258 F HN -0.010 nan 8.300 nan 0.000 0.522 259 V N 4.752 124.991 119.914 0.542 0.000 2.488 259 V HA 0.465 4.585 4.120 0.000 0.000 0.277 259 V C 0.665 176.939 176.094 0.300 0.000 1.046 259 V CA -0.455 62.062 62.300 0.363 0.000 0.986 259 V CB 0.688 32.660 31.823 0.248 0.000 0.989 259 V HN 0.850 nan 8.190 nan 0.000 0.475 260 G N 3.430 112.259 108.800 0.048 0.000 2.400 260 G HA2 0.583 4.543 3.960 0.000 0.000 0.333 260 G HA3 0.583 4.543 3.960 0.000 0.000 0.333 260 G C -1.089 173.503 174.900 -0.514 0.000 1.143 260 G CA -0.477 44.496 45.100 -0.212 0.000 0.914 260 G HN 0.532 nan 8.290 nan 0.000 0.480 261 V N 3.123 122.992 119.914 -0.075 0.000 2.326 261 V HA 0.195 4.315 4.120 0.000 0.000 0.281 261 V C 0.050 176.020 176.094 -0.206 0.000 1.015 261 V CA -0.737 61.407 62.300 -0.260 0.000 0.823 261 V CB 1.051 32.651 31.823 -0.373 0.000 1.009 261 V HN 0.726 nan 8.190 nan 0.000 0.436 262 L N 6.008 127.103 121.223 -0.213 0.000 2.534 262 L HA 0.320 4.660 4.340 0.000 0.000 0.271 262 L C 0.311 177.085 176.870 -0.161 0.000 1.178 262 L CA 1.316 56.085 54.840 -0.119 0.000 0.907 262 L CB 0.452 42.420 42.059 -0.152 0.000 1.164 262 L HN 0.683 nan 8.230 nan 0.000 0.482 263 S N 3.650 119.217 115.700 -0.223 0.000 2.568 263 S HA 0.875 5.345 4.470 0.000 0.000 0.293 263 S C -0.647 173.735 174.600 -0.363 0.000 1.089 263 S CA -0.381 57.590 58.200 -0.382 0.000 0.945 263 S CB 1.826 64.590 63.200 -0.727 0.000 1.077 263 S HN 0.929 nan 8.310 nan 0.000 0.485 264 A N 1.574 124.157 122.820 -0.395 0.000 2.256 264 A HA 0.759 5.079 4.320 0.000 0.000 0.317 264 A C 0.288 177.838 177.584 -0.057 0.000 1.318 264 A CA -0.579 51.124 52.037 -0.556 0.000 0.894 264 A CB 0.166 18.605 19.000 -0.934 0.000 1.165 264 A HN 0.903 nan 8.150 nan 0.000 0.525 265 G N 1.309 110.222 108.800 0.188 0.000 2.400 265 G HA2 0.586 4.546 3.960 0.000 0.000 0.333 265 G HA3 0.586 4.546 3.960 0.000 0.000 0.333 265 G C -0.615 174.343 174.900 0.097 0.000 1.143 265 G CA -0.620 44.656 45.100 0.294 0.000 0.914 265 G HN 0.668 nan 8.290 nan 0.000 0.480 266 I N 1.786 122.426 120.570 0.116 0.000 2.336 266 I HA 0.131 4.301 4.170 0.000 0.000 0.292 266 I C 0.152 176.318 176.117 0.083 0.000 0.991 266 I CA -0.965 60.382 61.300 0.079 0.000 1.227 266 I CB 1.507 39.565 38.000 0.095 0.000 1.366 266 I HN 0.345 nan 8.210 nan 0.000 0.466 267 N N 4.453 123.198 118.700 0.074 0.000 2.357 267 N HA -0.019 4.721 4.740 0.000 0.000 0.257 267 N C 0.867 176.394 175.510 0.028 0.000 1.250 267 N CA 0.399 53.499 53.050 0.085 0.000 0.862 267 N CB 1.420 39.916 38.487 0.016 0.000 1.066 267 N HN 0.803 nan 8.380 nan 0.000 0.468 268 A N 4.042 126.872 122.820 0.017 0.000 1.972 268 A HA -0.055 4.265 4.320 0.000 0.000 0.219 268 A C 1.763 179.333 177.584 -0.024 0.000 1.169 268 A CA 1.733 53.772 52.037 0.002 0.000 0.635 268 A CB -0.487 18.512 19.000 -0.002 0.000 0.810 268 A HN 0.751 nan 8.150 nan 0.000 0.446 269 A N -0.529 122.257 122.820 -0.057 0.000 2.259 269 A HA 0.373 4.693 4.320 0.000 0.000 0.208 269 A C 1.212 178.760 177.584 -0.059 0.000 1.201 269 A CA 0.641 52.638 52.037 -0.067 0.000 0.824 269 A CB -0.550 18.389 19.000 -0.103 0.000 0.838 269 A HN 0.425 nan 8.150 nan 0.000 0.485 270 S N 0.398 116.072 115.700 -0.044 0.000 2.548 270 S HA 0.397 4.867 4.470 0.000 0.000 0.277 270 S C -1.868 172.717 174.600 -0.024 0.000 1.315 270 S CA -1.130 57.046 58.200 -0.040 0.000 1.050 270 S CB 0.872 64.054 63.200 -0.030 0.000 0.918 270 S HN 0.197 nan 8.310 nan 0.000 0.497 271 P HA 0.257 nan 4.420 nan 0.000 0.261 271 P C -0.341 176.955 177.300 -0.006 0.000 1.268 271 P CA 0.098 63.189 63.100 -0.016 0.000 0.833 271 P CB 0.112 31.800 31.700 -0.020 0.000 1.231 272 N N 0.036 118.733 118.700 -0.006 0.000 2.480 272 N HA 0.134 4.874 4.740 0.000 0.000 0.281 272 N C 0.775 176.295 175.510 0.017 0.000 1.381 272 N CA -0.168 52.886 53.050 0.007 0.000 0.903 272 N CB 0.567 39.053 38.487 -0.002 0.000 1.274 272 N HN 0.156 nan 8.380 nan 0.000 0.505 273 K N 0.777 121.189 120.400 0.020 0.000 2.147 273 K HA -0.117 4.203 4.320 0.000 0.000 0.205 273 K C 1.076 177.703 176.600 0.045 0.000 1.049 273 K CA 1.237 57.544 56.287 0.033 0.000 0.936 273 K CB 0.316 32.836 32.500 0.032 0.000 0.722 273 K HN 0.093 nan 8.250 nan 0.000 0.446 274 E N 0.979 121.205 120.200 0.045 0.000 2.072 274 E HA -0.088 4.262 4.350 0.000 0.000 0.190 274 E C 1.877 178.523 176.600 0.077 0.000 0.982 274 E CA 0.803 57.237 56.400 0.056 0.000 0.803 274 E CB -0.109 29.622 29.700 0.052 0.000 0.755 274 E HN 0.174 nan 8.360 nan 0.000 0.453 275 L N 0.128 121.402 121.223 0.086 0.000 2.093 275 L HA -0.108 4.232 4.340 0.000 0.000 0.208 275 L C 2.344 179.253 176.870 0.066 0.000 1.085 275 L CA 0.971 55.894 54.840 0.139 0.000 0.755 275 L CB -0.480 41.667 42.059 0.147 0.000 0.904 275 L HN 0.158 nan 8.230 nan 0.000 0.435 276 A N 0.329 123.166 122.820 0.029 0.000 1.877 276 A HA -0.264 4.056 4.320 0.000 0.000 0.216 276 A C 2.400 179.991 177.584 0.012 0.000 1.186 276 A CA 2.017 54.062 52.037 0.012 0.000 0.620 276 A CB -0.464 18.551 19.000 0.026 0.000 0.822 276 A HN 0.329 nan 8.150 nan 0.000 0.443 277 K N -0.677 119.735 120.400 0.020 0.000 2.032 277 K HA -0.208 4.113 4.320 0.000 0.000 0.209 277 K C 1.994 178.546 176.600 -0.079 0.000 1.048 277 K CA 1.610 57.880 56.287 -0.029 0.000 0.927 277 K CB -0.160 32.362 32.500 0.038 0.000 0.712 277 K HN 0.376 nan 8.250 nan 0.000 0.441 278 E N 0.173 120.391 120.200 0.030 0.000 2.051 278 E HA -0.201 4.149 4.350 0.000 0.000 0.192 278 E C 1.806 178.475 176.600 0.115 0.000 0.991 278 E CA 1.210 57.681 56.400 0.119 0.000 0.799 278 E CB -0.305 29.552 29.700 0.261 0.000 0.748 278 E HN 0.385 nan 8.360 nan 0.000 0.449 279 F N 1.102 120.894 119.950 -0.264 0.000 2.075 279 F HA -0.195 4.332 4.527 0.000 0.000 0.297 279 F C 2.247 177.932 175.800 -0.192 0.000 1.113 279 F CA 1.252 58.944 58.000 -0.512 0.000 1.218 279 F CB -0.188 38.284 39.000 -0.880 0.000 0.984 279 F HN -0.060 nan 8.300 nan 0.000 0.472 280 L N 0.051 121.119 121.223 -0.259 0.000 2.017 280 L HA -0.196 4.144 4.340 0.000 0.000 0.208 280 L C 2.429 179.056 176.870 -0.405 0.000 1.073 280 L CA 1.791 56.381 54.840 -0.417 0.000 0.745 280 L CB -0.791 40.922 42.059 -0.578 0.000 0.894 280 L HN 0.186 nan 8.230 nan 0.000 0.432 281 E N -0.261 119.681 120.200 -0.430 0.000 2.107 281 E HA -0.111 4.239 4.350 0.000 0.000 0.191 281 E C 1.498 178.105 176.600 0.012 0.000 0.982 281 E CA 0.792 57.006 56.400 -0.309 0.000 0.809 281 E CB 0.108 29.435 29.700 -0.621 0.000 0.756 281 E HN 0.462 nan 8.360 nan 0.000 0.459 282 N N -1.095 117.600 118.700 -0.008 0.000 2.220 282 N HA 0.033 4.773 4.740 0.000 0.000 0.195 282 N C 0.568 175.968 175.510 -0.183 0.000 1.123 282 N CA 0.425 53.471 53.050 -0.008 0.000 0.874 282 N CB 0.595 39.118 38.487 0.060 0.000 0.995 282 N HN 0.167 nan 8.380 nan 0.000 0.498 283 Y N -0.213 119.973 120.300 -0.190 0.000 2.673 283 Y HA 0.190 4.740 4.550 0.000 0.000 0.278 283 Y C 1.802 177.481 175.900 -0.368 0.000 1.127 283 Y CA -0.166 57.790 58.100 -0.239 0.000 1.261 283 Y CB -0.150 38.161 38.460 -0.248 0.000 1.412 283 Y HN -0.137 nan 8.280 nan 0.000 0.496 284 L N 0.155 121.118 121.223 -0.433 0.000 2.034 284 L HA 0.090 4.430 4.340 0.000 0.000 0.203 284 L C 0.788 177.553 176.870 -0.175 0.000 1.074 284 L CA 1.709 56.334 54.840 -0.358 0.000 0.748 284 L CB -0.642 41.166 42.059 -0.419 0.000 0.905 284 L HN 0.087 nan 8.230 nan 0.000 0.439 285 L N 1.535 122.690 121.223 -0.113 0.000 2.511 285 L HA 0.156 4.496 4.340 0.000 0.000 0.239 285 L C -0.155 176.683 176.870 -0.053 0.000 1.400 285 L CA 0.019 54.839 54.840 -0.034 0.000 1.226 285 L CB -1.420 40.707 42.059 0.114 0.000 1.475 285 L HN 0.459 nan 8.230 nan 0.000 0.428 286 T N -5.991 108.493 114.554 -0.117 0.000 2.864 286 T HA 0.277 4.627 4.350 0.000 0.000 0.299 286 T C 0.520 175.096 174.700 -0.207 0.000 1.166 286 T CA -0.858 61.163 62.100 -0.131 0.000 1.007 286 T CB 1.968 70.753 68.868 -0.138 0.000 1.219 286 T HN -0.019 nan 8.240 nan 0.000 0.506 287 D N 0.664 120.948 120.400 -0.192 0.000 2.116 287 D HA -0.072 4.569 4.640 0.000 0.000 0.193 287 D C 1.786 177.841 176.300 -0.408 0.000 0.998 287 D CA 1.634 55.445 54.000 -0.314 0.000 0.836 287 D CB -0.119 40.620 40.800 -0.102 0.000 0.951 287 D HN 0.718 nan 8.370 nan 0.000 0.449 288 E N 0.110 120.175 120.200 -0.225 0.000 2.038 288 E HA -0.077 4.273 4.350 0.000 0.000 0.195 288 E C 2.223 178.718 176.600 -0.175 0.000 1.000 288 E CA 1.393 57.693 56.400 -0.167 0.000 0.803 288 E CB -0.853 28.784 29.700 -0.104 0.000 0.750 288 E HN 0.329 nan 8.360 nan 0.000 0.448 289 G N 0.632 109.328 108.800 -0.172 0.000 2.421 289 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 289 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 289 G C 1.567 176.368 174.900 -0.164 0.000 1.171 289 G CA 0.868 45.884 45.100 -0.140 0.000 0.775 289 G HN 0.159 nan 8.290 nan 0.000 0.543 290 L N 0.284 121.351 121.223 -0.260 0.000 2.083 290 L HA -0.055 4.285 4.340 0.000 0.000 0.209 290 L C 2.769 179.489 176.870 -0.251 0.000 1.083 290 L CA 1.565 56.257 54.840 -0.247 0.000 0.752 290 L CB -0.435 41.447 42.059 -0.295 0.000 0.899 290 L HN 0.400 nan 8.230 nan 0.000 0.433 291 E N 0.687 120.601 120.200 -0.477 0.000 2.110 291 E HA -0.253 4.097 4.350 0.000 0.000 0.193 291 E C 2.210 178.799 176.600 -0.019 0.000 0.988 291 E CA 1.219 57.521 56.400 -0.163 0.000 0.804 291 E CB 0.023 29.634 29.700 -0.147 0.000 0.745 291 E HN 0.442 nan 8.360 nan 0.000 0.458 292 A N 0.680 123.468 122.820 -0.053 0.000 1.865 292 A HA -0.168 4.152 4.320 0.000 0.000 0.217 292 A C 2.448 180.039 177.584 0.011 0.000 1.191 292 A CA 1.767 53.801 52.037 -0.005 0.000 0.623 292 A CB -0.882 18.117 19.000 -0.002 0.000 0.826 292 A HN 0.236 nan 8.150 nan 0.000 0.444 293 V N 0.577 120.491 119.914 -0.000 0.000 2.295 293 V HA -0.255 3.865 4.120 0.000 0.000 0.246 293 V C 2.413 178.536 176.094 0.048 0.000 1.049 293 V CA 2.357 64.664 62.300 0.011 0.000 1.024 293 V CB -1.142 30.678 31.823 -0.004 0.000 0.648 293 V HN 0.741 nan 8.190 nan 0.000 0.447 294 N N 0.210 118.962 118.700 0.087 0.000 2.205 294 N HA -0.193 4.547 4.740 0.000 0.000 0.186 294 N C 1.734 177.325 175.510 0.135 0.000 1.015 294 N CA 1.389 54.527 53.050 0.147 0.000 0.862 294 N CB -0.169 38.477 38.487 0.265 0.000 0.986 294 N HN 0.432 nan 8.380 nan 0.000 0.429 295 K N -0.539 119.927 120.400 0.109 0.000 2.365 295 K HA -0.091 4.229 4.320 0.000 0.000 0.199 295 K C 0.975 177.616 176.600 0.068 0.000 1.045 295 K CA 0.805 57.150 56.287 0.095 0.000 0.962 295 K CB 0.045 32.591 32.500 0.077 0.000 0.759 295 K HN 0.294 nan 8.250 nan 0.000 0.469 296 D N 0.679 121.105 120.400 0.044 0.000 2.154 296 D HA -0.030 4.610 4.640 0.000 0.000 0.211 296 D C -0.063 176.250 176.300 0.023 0.000 0.977 296 D CA 1.235 55.237 54.000 0.003 0.000 0.869 296 D CB 0.492 41.265 40.800 -0.046 0.000 1.022 296 D HN -0.212 nan 8.370 nan 0.000 0.461 297 K N 0.577 121.006 120.400 0.048 0.000 2.541 297 K HA 0.415 4.735 4.320 0.000 0.000 0.250 297 K C -2.647 174.023 176.600 0.117 0.000 0.950 297 K CA -2.256 54.087 56.287 0.093 0.000 0.805 297 K CB 1.883 34.450 32.500 0.111 0.000 1.166 297 K HN -0.017 nan 8.250 nan 0.000 0.430 298 P HA 0.070 nan 4.420 nan 0.000 0.262 298 P C 0.587 177.903 177.300 0.028 0.000 1.182 298 P CA 0.132 63.286 63.100 0.091 0.000 0.761 298 P CB 0.569 32.343 31.700 0.123 0.000 0.795 299 L N 2.138 123.404 121.223 0.072 0.000 2.375 299 L HA 0.196 4.536 4.340 0.000 0.000 0.215 299 L C 1.519 178.437 176.870 0.080 0.000 1.108 299 L CA 1.150 56.033 54.840 0.072 0.000 0.830 299 L CB -0.664 41.444 42.059 0.081 0.000 0.959 299 L HN 0.747 nan 8.230 nan 0.000 0.457 300 G N -0.257 108.568 108.800 0.043 0.000 2.501 300 G HA2 -0.110 3.850 3.960 0.000 0.000 0.213 300 G HA3 -0.110 3.850 3.960 0.000 0.000 0.213 300 G C -0.546 174.430 174.900 0.126 0.000 1.158 300 G CA -0.358 44.786 45.100 0.074 0.000 1.079 300 G HN 0.318 nan 8.290 nan 0.000 0.586 301 A N 0.624 123.521 122.820 0.128 0.000 2.316 301 A HA 0.736 5.056 4.320 0.000 0.000 0.311 301 A C 0.883 178.527 177.584 0.100 0.000 1.339 301 A CA 0.520 52.620 52.037 0.106 0.000 0.960 301 A CB -0.097 18.961 19.000 0.096 0.000 1.152 301 A HN 2.280 nan 8.150 nan 0.000 0.547 302 V N 0.720 120.703 119.914 0.116 0.000 2.963 302 V HA 0.447 4.567 4.120 0.000 0.000 0.306 302 V C 1.255 177.417 176.094 0.113 0.000 1.077 302 V CA 0.371 62.741 62.300 0.116 0.000 1.124 302 V CB 0.528 32.472 31.823 0.202 0.000 0.987 302 V HN 1.107 nan 8.190 nan 0.000 0.487 303 A N 3.212 126.034 122.820 0.003 0.000 2.119 303 A HA 0.179 4.499 4.320 0.000 0.000 0.217 303 A C 1.145 178.662 177.584 -0.112 0.000 1.153 303 A CA 0.563 52.555 52.037 -0.075 0.000 0.692 303 A CB -0.490 18.338 19.000 -0.287 0.000 0.799 303 A HN 1.024 nan 8.150 nan 0.000 0.458 304 L N 0.776 121.958 121.223 -0.068 0.000 2.385 304 L HA 0.211 4.551 4.340 0.000 0.000 0.281 304 L C 0.986 177.783 176.870 -0.122 0.000 1.106 304 L CA 0.147 54.910 54.840 -0.128 0.000 0.856 304 L CB 0.358 42.394 42.059 -0.039 0.000 1.186 304 L HN 0.258 nan 8.230 nan 0.000 0.453 305 K N 1.588 121.757 120.400 -0.385 0.000 2.044 305 K HA -0.204 4.116 4.320 0.000 0.000 0.210 305 K C 2.039 178.590 176.600 -0.082 0.000 1.049 305 K CA 1.893 57.927 56.287 -0.421 0.000 0.927 305 K CB -0.263 31.885 32.500 -0.586 0.000 0.713 305 K HN 0.886 nan 8.250 nan 0.000 0.443 306 S N 0.400 116.065 115.700 -0.059 0.000 2.359 306 S HA -0.236 4.234 4.470 0.000 0.000 0.224 306 S C 2.100 176.765 174.600 0.109 0.000 1.035 306 S CA 1.167 59.379 58.200 0.019 0.000 1.018 306 S CB -0.687 62.517 63.200 0.007 0.000 0.876 306 S HN 0.356 nan 8.310 nan 0.000 0.448 307 Y N 2.551 122.839 120.300 -0.020 0.000 2.263 307 Y HA 0.093 4.643 4.550 -0.000 0.000 0.292 307 Y C 2.520 178.450 175.900 0.050 0.000 1.130 307 Y CA 1.454 59.561 58.100 0.011 0.000 1.179 307 Y CB -0.675 37.786 38.460 0.002 0.000 0.998 307 Y HN 0.333 nan 8.280 nan 0.000 0.532 308 E N 0.925 121.165 120.200 0.067 0.000 2.160 308 E HA -0.219 4.131 4.350 0.000 0.000 0.195 308 E C 1.730 178.341 176.600 0.019 0.000 0.991 308 E CA 1.944 58.374 56.400 0.051 0.000 0.810 308 E CB -0.248 29.626 29.700 0.291 0.000 0.742 308 E HN 0.653 nan 8.360 nan 0.000 0.466 309 E N 0.024 120.253 120.200 0.048 0.000 2.150 309 E HA -0.160 4.190 4.350 0.000 0.000 0.193 309 E C 1.915 178.503 176.600 -0.021 0.000 0.985 309 E CA 1.221 57.642 56.400 0.036 0.000 0.814 309 E CB -0.080 29.651 29.700 0.051 0.000 0.752 309 E HN 0.458 nan 8.360 nan 0.000 0.466 310 E N 0.034 120.190 120.200 -0.073 0.000 2.285 310 E HA -0.097 4.253 4.350 0.000 0.000 0.194 310 E C 1.562 178.068 176.600 -0.156 0.000 0.997 310 E CA 0.380 56.721 56.400 -0.098 0.000 0.845 310 E CB 0.224 29.876 29.700 -0.080 0.000 0.782 310 E HN 0.109 nan 8.360 nan 0.000 0.491 311 L N 0.346 121.430 121.223 -0.232 0.000 2.249 311 L HA 0.107 4.447 4.340 0.000 0.000 0.207 311 L C 2.269 179.098 176.870 -0.067 0.000 1.090 311 L CA 0.956 55.688 54.840 -0.181 0.000 0.802 311 L CB -0.718 41.192 42.059 -0.249 0.000 0.947 311 L HN 0.007 nan 8.230 nan 0.000 0.453 312 A N 0.098 122.891 122.820 -0.044 0.000 2.009 312 A HA -0.318 4.002 4.320 0.000 0.000 0.222 312 A C 2.283 179.857 177.584 -0.018 0.000 1.175 312 A CA 2.103 54.132 52.037 -0.013 0.000 0.651 312 A CB -0.535 18.465 19.000 0.000 0.000 0.815 312 A HN 0.452 nan 8.150 nan 0.000 0.459 313 K N -0.086 120.297 120.400 -0.027 0.000 2.103 313 K HA -0.138 4.182 4.320 0.000 0.000 0.207 313 K C 0.553 177.130 176.600 -0.038 0.000 1.048 313 K CA 0.848 57.118 56.287 -0.029 0.000 0.930 313 K CB -0.329 32.154 32.500 -0.030 0.000 0.716 313 K HN 0.491 nan 8.250 nan 0.000 0.444 314 D N 1.618 121.995 120.400 -0.040 0.000 2.451 314 D HA -0.032 4.608 4.640 0.000 0.000 0.254 314 D C -1.453 174.804 176.300 -0.073 0.000 1.204 314 D CA -1.721 52.244 54.000 -0.059 0.000 0.896 314 D CB 1.050 41.827 40.800 -0.039 0.000 1.136 314 D HN 0.004 nan 8.370 nan 0.000 0.499 315 P HA -0.150 nan 4.420 nan 0.000 0.221 315 P C 1.009 178.228 177.300 -0.134 0.000 1.145 315 P CA 0.878 63.915 63.100 -0.105 0.000 0.795 315 P CB 0.343 31.971 31.700 -0.119 0.000 0.775 316 R N -0.496 119.859 120.500 -0.241 0.000 2.115 316 R HA 0.058 4.398 4.340 0.000 0.000 0.226 316 R C 2.571 178.844 176.300 -0.046 0.000 1.100 316 R CA 0.920 56.792 56.100 -0.380 0.000 0.980 316 R CB -0.592 29.076 30.300 -1.053 0.000 0.875 316 R HN 0.253 nan 8.270 nan 0.000 0.445 317 I N 0.503 121.109 120.570 0.059 0.000 2.439 317 I HA -0.164 4.007 4.170 0.000 0.000 0.251 317 I C 2.497 178.679 176.117 0.109 0.000 1.139 317 I CA 0.772 62.191 61.300 0.199 0.000 1.438 317 I CB -0.329 37.763 38.000 0.154 0.000 1.085 317 I HN 0.177 nan 8.210 nan 0.000 0.427 318 A N 1.019 123.863 122.820 0.040 0.000 1.877 318 A HA -0.181 4.139 4.320 0.000 0.000 0.216 318 A C 2.563 180.168 177.584 0.034 0.000 1.186 318 A CA 1.878 53.926 52.037 0.020 0.000 0.620 318 A CB -0.789 18.205 19.000 -0.009 0.000 0.822 318 A HN 0.412 nan 8.150 nan 0.000 0.443 319 A N -1.027 121.815 122.820 0.037 0.000 1.933 319 A HA -0.102 4.218 4.320 0.000 0.000 0.218 319 A C 2.298 179.941 177.584 0.097 0.000 1.175 319 A CA 2.351 54.419 52.037 0.052 0.000 0.628 319 A CB -1.298 17.727 19.000 0.042 0.000 0.814 319 A HN 0.443 nan 8.150 nan 0.000 0.444 320 T N -0.019 114.630 114.554 0.159 0.000 2.746 320 T HA -0.140 4.210 4.350 0.000 0.000 0.267 320 T C 1.969 176.742 174.700 0.122 0.000 1.039 320 T CA 1.644 63.853 62.100 0.181 0.000 1.142 320 T CB -0.244 68.775 68.868 0.253 0.000 0.866 320 T HN 0.285 nan 8.240 nan 0.000 0.444 321 M N 1.014 120.669 119.600 0.092 0.000 2.132 321 M HA -0.022 4.458 4.480 0.000 0.000 0.263 321 M C 2.338 178.653 176.300 0.025 0.000 1.065 321 M CA 1.338 56.666 55.300 0.047 0.000 1.122 321 M CB -1.094 31.516 32.600 0.016 0.000 1.365 321 M HN 0.388 nan 8.290 nan 0.000 0.411 322 E N 0.493 120.708 120.200 0.025 0.000 2.058 322 E HA -0.220 4.130 4.350 0.000 0.000 0.194 322 E C 1.783 178.397 176.600 0.024 0.000 0.997 322 E CA 1.395 57.803 56.400 0.012 0.000 0.801 322 E CB 0.046 29.752 29.700 0.010 0.000 0.746 322 E HN 0.428 nan 8.360 nan 0.000 0.450 323 N N 0.152 118.879 118.700 0.045 0.000 2.166 323 N HA -0.141 4.599 4.740 0.000 0.000 0.186 323 N C 1.668 177.217 175.510 0.064 0.000 1.019 323 N CA 1.212 54.294 53.050 0.054 0.000 0.856 323 N CB -0.252 38.277 38.487 0.070 0.000 0.993 323 N HN 0.287 nan 8.380 nan 0.000 0.426 324 A N 1.244 124.108 122.820 0.074 0.000 1.898 324 A HA -0.141 4.179 4.320 0.000 0.000 0.216 324 A C 2.093 179.705 177.584 0.045 0.000 1.181 324 A CA 1.139 53.227 52.037 0.084 0.000 0.620 324 A CB -0.506 18.547 19.000 0.089 0.000 0.819 324 A HN 0.333 nan 8.150 nan 0.000 0.442 325 Q N -0.561 119.243 119.800 0.007 0.000 2.291 325 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 325 Q C 1.676 177.674 176.000 -0.003 0.000 0.970 325 Q CA 1.300 57.090 55.803 -0.023 0.000 0.876 325 Q CB -0.091 28.618 28.738 -0.047 0.000 0.935 325 Q HN 0.624 nan 8.270 nan 0.000 0.455 326 K N -0.208 120.200 120.400 0.014 0.000 2.361 326 K HA 0.044 4.364 4.320 0.000 0.000 0.196 326 K C 1.087 177.703 176.600 0.027 0.000 1.039 326 K CA 0.481 56.777 56.287 0.015 0.000 1.001 326 K CB 0.406 32.916 32.500 0.016 0.000 0.795 326 K HN 0.140 nan 8.250 nan 0.000 0.495 327 G N 0.892 109.722 108.800 0.049 0.000 2.773 327 G HA2 0.185 4.145 3.960 0.000 0.000 0.186 327 G HA3 0.185 4.145 3.960 0.000 0.000 0.186 327 G C -1.074 173.886 174.900 0.100 0.000 1.411 327 G CA -0.237 44.905 45.100 0.069 0.000 1.054 327 G HN 0.127 nan 8.290 nan 0.000 0.579 328 E N -1.481 118.828 120.200 0.182 0.000 2.335 328 E HA 0.351 4.702 4.350 0.000 0.000 0.280 328 E C -1.405 175.448 176.600 0.421 0.000 0.918 328 E CA -0.877 55.674 56.400 0.252 0.000 0.765 328 E CB 2.336 32.180 29.700 0.240 0.000 1.218 328 E HN 0.338 nan 8.360 nan 0.000 0.425 329 I N 4.195 124.948 120.570 0.305 0.000 2.683 329 I HA 0.061 4.232 4.170 0.000 0.000 0.286 329 I C -0.023 176.305 176.117 0.351 0.000 1.175 329 I CA 0.546 62.024 61.300 0.297 0.000 1.429 329 I CB 0.310 38.409 38.000 0.164 0.000 1.371 329 I HN 0.679 nan 8.210 nan 0.000 0.569 330 M N 8.759 128.530 119.600 0.287 0.000 2.245 330 M HA 0.231 4.711 4.480 0.000 0.000 0.330 330 M C -2.062 174.214 176.300 -0.040 0.000 1.098 330 M CA -1.162 54.030 55.300 -0.179 0.000 1.172 330 M CB 0.044 32.387 32.600 -0.428 0.000 1.467 330 M HN 0.441 nan 8.290 nan 0.000 0.454 331 P HA 0.138 nan 4.420 nan 0.000 0.276 331 P C -0.646 176.475 177.300 -0.297 0.000 1.252 331 P CA -0.287 62.466 63.100 -0.578 0.000 0.802 331 P CB 0.472 31.427 31.700 -1.241 0.000 1.035 332 N N 0.909 119.536 118.700 -0.121 0.000 2.282 332 N HA 0.078 4.818 4.740 0.000 0.000 0.240 332 N C 0.139 175.629 175.510 -0.034 0.000 1.182 332 N CA -0.345 52.689 53.050 -0.027 0.000 0.874 332 N CB -0.780 37.800 38.487 0.156 0.000 1.126 332 N HN 0.342 nan 8.380 nan 0.000 0.516 333 I N -2.866 117.647 120.570 -0.095 0.000 2.882 333 I HA 0.338 4.508 4.170 0.000 0.000 0.286 333 I C -1.550 174.494 176.117 -0.122 0.000 1.139 333 I CA -1.797 59.481 61.300 -0.038 0.000 1.379 333 I CB 0.465 38.377 38.000 -0.147 0.000 1.410 333 I HN -0.298 nan 8.210 nan 0.000 0.594 334 P HA -0.156 nan 4.420 nan 0.000 0.219 334 P C 0.965 178.231 177.300 -0.057 0.000 1.146 334 P CA 1.351 64.402 63.100 -0.081 0.000 0.808 334 P CB 0.037 31.722 31.700 -0.025 0.000 0.779 335 Q N -2.017 117.717 119.800 -0.111 0.000 2.488 335 Q HA 0.032 4.372 4.340 0.000 0.000 0.211 335 Q C 1.839 177.908 176.000 0.115 0.000 0.967 335 Q CA 0.832 56.609 55.803 -0.043 0.000 0.926 335 Q CB -0.740 27.866 28.738 -0.221 0.000 0.992 335 Q HN 0.225 nan 8.270 nan 0.000 0.506 336 M N -0.139 119.484 119.600 0.038 0.000 2.213 336 M HA -0.129 4.351 4.480 0.000 0.000 0.263 336 M C 2.044 178.497 176.300 0.256 0.000 1.062 336 M CA 1.708 57.089 55.300 0.135 0.000 1.105 336 M CB -1.134 31.472 32.600 0.010 0.000 1.385 336 M HN 0.353 nan 8.290 nan 0.000 0.417 337 S N 0.618 116.439 115.700 0.202 0.000 2.368 337 S HA -0.088 4.382 4.470 0.000 0.000 0.225 337 S C 2.129 176.897 174.600 0.281 0.000 1.030 337 S CA 1.308 59.652 58.200 0.239 0.000 0.999 337 S CB -0.702 62.570 63.200 0.121 0.000 0.844 337 S HN 0.438 nan 8.310 nan 0.000 0.459 338 A N 1.378 124.347 122.820 0.248 0.000 1.898 338 A HA 0.084 4.404 4.320 0.000 0.000 0.216 338 A C 1.970 179.721 177.584 0.279 0.000 1.181 338 A CA 1.427 53.630 52.037 0.277 0.000 0.620 338 A CB -1.154 17.992 19.000 0.243 0.000 0.819 338 A HN 0.600 nan 8.150 nan 0.000 0.442 339 F N -0.646 119.362 119.950 0.097 0.000 2.046 339 F HA -0.231 4.297 4.527 0.001 0.000 0.297 339 F C 2.076 177.816 175.800 -0.099 0.000 1.123 339 F CA 1.914 59.840 58.000 -0.123 0.000 1.199 339 F CB -0.705 38.080 39.000 -0.358 0.000 0.972 339 F HN 0.403 nan 8.300 nan 0.000 0.474 340 W N -1.198 120.070 121.300 -0.054 0.000 2.338 340 W HA -0.255 4.406 4.660 0.002 0.000 0.304 340 W C 2.523 179.001 176.519 -0.067 0.000 1.212 340 W CA 1.259 58.513 57.345 -0.151 0.000 1.264 340 W CB -0.917 28.586 29.460 0.073 0.000 1.142 340 W HN 0.240 nan 8.180 nan 0.000 0.512 341 Y N 1.130 121.534 120.300 0.174 0.000 2.145 341 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 341 Y C 2.261 178.182 175.900 0.036 0.000 1.145 341 Y CA 1.994 60.154 58.100 0.101 0.000 1.148 341 Y CB -1.029 37.486 38.460 0.092 0.000 0.981 341 Y HN -0.097 nan 8.280 nan 0.000 0.507 342 A N -0.520 122.204 122.820 -0.159 0.000 1.902 342 A HA -0.130 4.190 4.320 0.000 0.000 0.217 342 A C 2.365 179.805 177.584 -0.240 0.000 1.181 342 A CA 2.049 53.927 52.037 -0.264 0.000 0.623 342 A CB -1.314 17.621 19.000 -0.109 0.000 0.818 342 A HN 0.346 nan 8.150 nan 0.000 0.443 343 V N 0.116 119.862 119.914 -0.280 0.000 2.427 343 V HA -0.216 3.904 4.120 0.000 0.000 0.248 343 V C 2.638 178.705 176.094 -0.045 0.000 1.051 343 V CA 2.082 64.255 62.300 -0.211 0.000 1.048 343 V CB -0.792 30.756 31.823 -0.459 0.000 0.666 343 V HN 0.668 nan 8.190 nan 0.000 0.456 344 R N 0.010 120.509 120.500 -0.002 0.000 2.091 344 R HA -0.190 4.150 4.340 0.000 0.000 0.238 344 R C 2.238 178.527 176.300 -0.019 0.000 1.136 344 R CA 2.248 58.381 56.100 0.055 0.000 0.959 344 R CB -0.458 29.896 30.300 0.090 0.000 0.856 344 R HN 0.524 nan 8.270 nan 0.000 0.437 345 T N 0.526 115.003 114.554 -0.128 0.000 2.857 345 T HA -0.016 4.334 4.350 0.000 0.000 0.266 345 T C 1.810 176.458 174.700 -0.085 0.000 1.048 345 T CA 1.145 63.158 62.100 -0.144 0.000 1.139 345 T CB -0.194 68.501 68.868 -0.290 0.000 0.874 345 T HN 0.451 nan 8.240 nan 0.000 0.455 346 A N 1.170 123.943 122.820 -0.080 0.000 1.877 346 A HA -0.051 4.269 4.320 0.000 0.000 0.216 346 A C 2.568 180.147 177.584 -0.009 0.000 1.186 346 A CA 1.396 53.408 52.037 -0.041 0.000 0.620 346 A CB -1.051 17.928 19.000 -0.034 0.000 0.822 346 A HN 0.344 nan 8.150 nan 0.000 0.443 347 V N 0.200 120.124 119.914 0.017 0.000 2.343 347 V HA -0.263 3.857 4.120 0.000 0.000 0.247 347 V C 2.411 178.516 176.094 0.019 0.000 1.051 347 V CA 1.960 64.283 62.300 0.038 0.000 1.036 347 V CB -0.694 31.184 31.823 0.091 0.000 0.654 347 V HN 0.558 nan 8.190 nan 0.000 0.451 348 I N 0.480 121.058 120.570 0.012 0.000 2.226 348 I HA -0.205 3.965 4.170 0.000 0.000 0.245 348 I C 2.363 178.476 176.117 -0.008 0.000 1.100 348 I CA 1.410 62.712 61.300 0.003 0.000 1.374 348 I CB -0.419 37.582 38.000 0.002 0.000 1.057 348 I HN 0.383 nan 8.210 nan 0.000 0.413 349 N N 1.169 119.861 118.700 -0.014 0.000 2.171 349 N HA -0.090 4.650 4.740 0.000 0.000 0.184 349 N C 1.915 177.417 175.510 -0.012 0.000 1.021 349 N CA 1.529 54.570 53.050 -0.015 0.000 0.854 349 N CB -0.465 38.010 38.487 -0.020 0.000 0.994 349 N HN 0.308 nan 8.380 nan 0.000 0.426 350 A N 1.084 123.897 122.820 -0.011 0.000 1.908 350 A HA -0.000 4.320 4.320 0.000 0.000 0.218 350 A C 2.311 179.888 177.584 -0.012 0.000 1.181 350 A CA 2.043 54.074 52.037 -0.010 0.000 0.627 350 A CB -0.832 18.164 19.000 -0.007 0.000 0.818 350 A HN 0.323 nan 8.150 nan 0.000 0.445 351 A N -0.085 122.728 122.820 -0.012 0.000 2.014 351 A HA 0.029 4.349 4.320 0.000 0.000 0.218 351 A C 2.245 179.817 177.584 -0.020 0.000 1.163 351 A CA 1.887 53.913 52.037 -0.018 0.000 0.652 351 A CB -0.618 18.371 19.000 -0.019 0.000 0.808 351 A HN 1.008 nan 8.150 nan 0.000 0.449 352 S N -2.431 113.259 115.700 -0.017 0.000 2.575 352 S HA 0.406 4.876 4.470 0.000 0.000 0.215 352 S C 1.448 176.039 174.600 -0.015 0.000 0.966 352 S CA 1.002 59.192 58.200 -0.016 0.000 0.911 352 S CB -0.070 63.122 63.200 -0.013 0.000 0.780 352 S HN 1.784 nan 8.310 nan 0.000 0.514 353 G N 2.508 111.299 108.800 -0.015 0.000 2.304 353 G HA2 -0.356 3.604 3.960 0.000 0.000 0.252 353 G HA3 -0.356 3.604 3.960 0.000 0.000 0.252 353 G C 1.018 175.911 174.900 -0.010 0.000 1.014 353 G CA 0.281 45.373 45.100 -0.013 0.000 0.619 353 G HN 0.514 nan 8.290 nan 0.000 0.525 354 R N 0.482 120.976 120.500 -0.010 0.000 2.355 354 R HA 0.036 4.376 4.340 0.000 0.000 0.219 354 R C 0.841 177.137 176.300 -0.008 0.000 1.107 354 R CA 1.274 57.369 56.100 -0.008 0.000 1.021 354 R CB -0.060 30.235 30.300 -0.007 0.000 0.852 354 R HN 0.598 nan 8.270 nan 0.000 0.475 355 Q N -0.975 118.820 119.800 -0.009 0.000 2.527 355 Q HA 0.114 4.454 4.340 0.000 0.000 0.280 355 Q C -0.960 175.035 176.000 -0.008 0.000 0.977 355 Q CA -0.492 55.306 55.803 -0.008 0.000 0.837 355 Q CB 2.371 31.103 28.738 -0.010 0.000 1.454 355 Q HN 0.090 nan 8.270 nan 0.000 0.387 356 T N -2.431 112.120 114.554 -0.005 0.000 2.868 356 T HA 0.251 4.601 4.350 0.000 0.000 0.292 356 T C 1.320 176.017 174.700 -0.004 0.000 1.028 356 T CA -0.617 61.481 62.100 -0.004 0.000 1.059 356 T CB 0.790 69.657 68.868 -0.002 0.000 0.991 356 T HN 0.324 nan 8.240 nan 0.000 0.531 357 V N 1.513 121.425 119.914 -0.003 0.000 2.282 357 V HA -0.201 3.919 4.120 0.000 0.000 0.249 357 V C 2.576 178.668 176.094 -0.003 0.000 1.057 357 V CA 2.271 64.569 62.300 -0.003 0.000 1.032 357 V CB -0.774 31.049 31.823 -0.000 0.000 0.645 357 V HN 0.917 nan 8.190 nan 0.000 0.447 358 D N -0.330 120.070 120.400 -0.000 0.000 2.106 358 D HA -0.202 4.438 4.640 0.000 0.000 0.191 358 D C 2.134 178.433 176.300 -0.001 0.000 0.997 358 D CA 1.691 55.691 54.000 -0.000 0.000 0.834 358 D CB -0.186 40.615 40.800 0.002 0.000 0.956 358 D HN 0.604 nan 8.370 nan 0.000 0.448 359 E N 1.077 121.276 120.200 -0.002 0.000 2.012 359 E HA -0.186 4.164 4.350 0.000 0.000 0.197 359 E C 2.234 178.831 176.600 -0.006 0.000 1.007 359 E CA 1.176 57.575 56.400 -0.003 0.000 0.816 359 E CB -0.184 29.514 29.700 -0.003 0.000 0.762 359 E HN 0.191 nan 8.360 nan 0.000 0.451 360 A N 1.408 124.223 122.820 -0.009 0.000 1.896 360 A HA -0.258 4.062 4.320 0.000 0.000 0.220 360 A C 2.272 179.847 177.584 -0.016 0.000 1.206 360 A CA 1.790 53.818 52.037 -0.015 0.000 0.647 360 A CB -1.009 17.983 19.000 -0.013 0.000 0.828 360 A HN 0.182 nan 8.150 nan 0.000 0.455 361 L N -1.029 120.189 121.223 -0.009 0.000 2.056 361 L HA -0.182 4.158 4.340 0.000 0.000 0.207 361 L C 2.665 179.532 176.870 -0.006 0.000 1.078 361 L CA 1.843 56.680 54.840 -0.006 0.000 0.749 361 L CB -0.501 41.556 42.059 -0.003 0.000 0.901 361 L HN 0.517 nan 8.230 nan 0.000 0.433 362 K N 0.393 120.790 120.400 -0.004 0.000 2.032 362 K HA -0.231 4.090 4.320 0.000 0.000 0.209 362 K C 1.641 178.242 176.600 0.002 0.000 1.048 362 K CA 2.071 58.358 56.287 0.000 0.000 0.927 362 K CB -0.022 32.479 32.500 0.003 0.000 0.712 362 K HN 0.232 nan 8.250 nan 0.000 0.441 363 D N 0.270 120.668 120.400 -0.003 0.000 2.144 363 D HA -0.127 4.513 4.640 0.000 0.000 0.199 363 D C 1.763 178.058 176.300 -0.010 0.000 0.984 363 D CA 1.294 55.292 54.000 -0.004 0.000 0.834 363 D CB -0.243 40.551 40.800 -0.011 0.000 0.955 363 D HN 0.376 nan 8.370 nan 0.000 0.465 364 A N 0.738 123.544 122.820 -0.024 0.000 1.858 364 A HA -0.247 4.073 4.320 0.000 0.000 0.216 364 A C 2.191 179.772 177.584 -0.005 0.000 1.190 364 A CA 2.003 54.018 52.037 -0.037 0.000 0.617 364 A CB -0.785 18.181 19.000 -0.056 0.000 0.827 364 A HN 0.186 nan 8.150 nan 0.000 0.443 365 Q N -0.335 119.466 119.800 0.003 0.000 2.077 365 Q HA -0.159 4.182 4.340 0.000 0.000 0.206 365 Q C 2.017 178.038 176.000 0.035 0.000 0.989 365 Q CA 2.846 58.659 55.803 0.015 0.000 0.853 365 Q CB -0.920 27.821 28.738 0.006 0.000 0.907 365 Q HN 0.563 nan 8.270 nan 0.000 0.418 366 T N 0.106 114.678 114.554 0.031 0.000 2.720 366 T HA -0.188 4.162 4.350 0.000 0.000 0.268 366 T C 1.706 176.440 174.700 0.057 0.000 1.037 366 T CA 1.576 63.701 62.100 0.042 0.000 1.144 366 T CB -0.322 68.566 68.868 0.033 0.000 0.864 366 T HN 0.354 nan 8.240 nan 0.000 0.444 367 R N 0.351 120.884 120.500 0.055 0.000 2.148 367 R HA 0.096 4.437 4.340 0.000 0.000 0.227 367 R C 2.234 178.600 176.300 0.110 0.000 1.103 367 R CA 0.915 57.063 56.100 0.080 0.000 0.983 367 R CB -0.285 30.059 30.300 0.074 0.000 0.874 367 R HN 0.407 nan 8.270 nan 0.000 0.451 368 I N -0.083 120.551 120.570 0.107 0.000 2.500 368 I HA -0.164 4.006 4.170 0.000 0.000 0.252 368 I C 1.797 178.026 176.117 0.188 0.000 1.142 368 I CA 1.510 62.907 61.300 0.160 0.000 1.451 368 I CB -0.018 38.060 38.000 0.130 0.000 1.093 368 I HN 0.308 nan 8.210 nan 0.000 0.430 369 T N -1.660 112.978 114.554 0.141 0.000 3.040 369 T HA 0.110 4.460 4.350 0.000 0.000 0.250 369 T C 0.917 175.681 174.700 0.107 0.000 1.058 369 T CA -0.559 61.625 62.100 0.140 0.000 0.988 369 T CB -0.208 68.731 68.868 0.119 0.000 0.993 369 T HN 0.285 nan 8.240 nan 0.000 0.519 370 K N 0.000 120.457 120.400 0.095 0.000 2.780 370 K HA 0.000 4.320 4.320 0.000 0.000 0.191 370 K CA 0.000 56.333 56.287 0.077 0.000 0.838 370 K CB 0.000 32.545 32.500 0.075 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543