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 2qtq_1_C DATA FIRST_RESID 15 DATA SEQUENCE GARDLLLQTA SNIXREGDVV DISLSELSLR SGLNSALVKY YFGNKAGLLK DATA SEQUENCE ALLDRDXENI VKSVDALLAK DDXSPEAKLR RHISKCIDTY YDYPYLNRLL DATA SEQUENCE XRLVRDSDEA EAKRIADQYL LPLHRAYNRF IGEGVKAGVF RPINPQLFYF DATA SEQUENCE TVTGAADRFF SARLVLKHCF DQDTLTEQLR DSYREHTVDF IXAGILA 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.877 174.900 -0.038 0.000 0.946 15 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 16 A N 0.870 123.674 122.820 -0.026 0.000 1.902 16 A HA -0.032 4.287 4.320 -0.000 0.000 0.217 16 A C 2.246 179.720 177.584 -0.183 0.000 1.181 16 A CA 2.196 54.225 52.037 -0.014 0.000 0.623 16 A CB -0.394 18.708 19.000 0.170 0.000 0.818 16 A HN 0.722 nan 8.150 nan 0.000 0.443 17 R N -0.364 119.793 120.500 -0.570 0.000 2.080 17 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 17 R C 1.552 177.777 176.300 -0.124 0.000 1.137 17 R CA 1.944 57.666 56.100 -0.631 0.000 0.943 17 R CB -0.367 29.374 30.300 -0.931 0.000 0.846 17 R HN 0.463 nan 8.270 nan 0.000 0.431 18 D N 0.606 120.940 120.400 -0.109 0.000 2.117 18 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 18 D C 1.845 178.145 176.300 -0.001 0.000 0.987 18 D CA 0.904 54.886 54.000 -0.030 0.000 0.829 18 D CB -0.274 40.510 40.800 -0.027 0.000 0.961 18 D HN 0.177 nan 8.370 nan 0.000 0.460 19 L N 0.651 121.873 121.223 -0.002 0.000 2.083 19 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 19 L C 2.124 179.016 176.870 0.037 0.000 1.083 19 L CA 1.347 56.200 54.840 0.021 0.000 0.752 19 L CB -0.550 41.524 42.059 0.026 0.000 0.899 19 L HN 0.011 nan 8.230 nan 0.000 0.433 20 L N -1.436 119.828 121.223 0.068 0.000 2.056 20 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 20 L C 2.494 179.372 176.870 0.014 0.000 1.078 20 L CA 1.145 56.047 54.840 0.103 0.000 0.749 20 L CB -0.493 41.744 42.059 0.295 0.000 0.901 20 L HN 0.294 nan 8.230 nan 0.000 0.433 21 L N -0.582 120.643 121.223 0.003 0.000 2.046 21 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 21 L C 2.736 179.576 176.870 -0.049 0.000 1.077 21 L CA 1.319 56.108 54.840 -0.085 0.000 0.747 21 L CB -0.540 41.483 42.059 -0.061 0.000 0.896 21 L HN 0.408 nan 8.230 nan 0.000 0.432 22 Q N -0.179 119.619 119.800 -0.003 0.000 2.084 22 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 22 Q C 2.004 178.017 176.000 0.022 0.000 0.978 22 Q CA 2.239 58.059 55.803 0.028 0.000 0.844 22 Q CB -0.045 28.716 28.738 0.038 0.000 0.898 22 Q HN 0.416 nan 8.270 nan 0.000 0.426 23 T N 1.076 115.634 114.554 0.008 0.000 2.708 23 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 23 T C 1.880 176.563 174.700 -0.028 0.000 1.037 23 T CA 1.450 63.550 62.100 0.001 0.000 1.146 23 T CB -0.501 68.372 68.868 0.009 0.000 0.865 23 T HN 0.504 nan 8.240 nan 0.000 0.435 24 A N 1.150 123.930 122.820 -0.067 0.000 1.883 24 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 24 A C 2.585 180.080 177.584 -0.149 0.000 1.186 24 A CA 2.289 54.251 52.037 -0.126 0.000 0.624 24 A CB -1.257 17.623 19.000 -0.201 0.000 0.822 24 A HN 0.447 nan 8.150 nan 0.000 0.444 25 S N -0.008 115.630 115.700 -0.103 0.000 2.365 25 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 25 S C 1.985 176.635 174.600 0.084 0.000 1.039 25 S CA 1.853 60.051 58.200 -0.003 0.000 1.033 25 S CB -0.605 62.707 63.200 0.186 0.000 0.887 25 S HN 0.668 nan 8.310 nan 0.000 0.447 26 N N 1.188 119.924 118.700 0.059 0.000 2.120 26 N HA 0.054 4.794 4.740 -0.000 0.000 0.188 26 N C 0.995 176.516 175.510 0.017 0.000 1.024 26 N CA 0.721 53.800 53.050 0.049 0.000 0.852 26 N CB -0.642 37.863 38.487 0.030 0.000 1.003 26 N HN 0.466 nan 8.380 nan 0.000 0.424 30 E N 1.156 121.369 120.200 0.022 0.000 2.158 30 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 30 E C 1.529 178.131 176.600 0.004 0.000 0.982 30 E CA 1.205 57.603 56.400 -0.004 0.000 0.823 30 E CB 0.199 29.896 29.700 -0.006 0.000 0.766 30 E HN 0.560 nan 8.360 nan 0.000 0.468 31 G N 0.234 109.040 108.800 0.011 0.000 2.986 31 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.213 31 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.213 31 G C -0.238 174.675 174.900 0.023 0.000 1.156 31 G CA -0.042 45.065 45.100 0.012 0.000 0.763 31 G HN 0.047 nan 8.290 nan 0.000 0.547 32 D N -0.560 119.861 120.400 0.034 0.000 2.800 32 D HA -0.162 4.478 4.640 -0.000 0.000 0.232 32 D C 0.450 176.768 176.300 0.029 0.000 1.137 32 D CA 1.260 55.283 54.000 0.039 0.000 0.718 32 D CB -2.018 38.798 40.800 0.027 0.000 1.084 32 D HN 0.616 nan 8.370 nan 0.000 0.432 33 V N -4.559 115.370 119.914 0.024 0.000 3.001 33 V HA 0.738 4.858 4.120 -0.000 0.000 0.314 33 V C 0.544 176.628 176.094 -0.016 0.000 1.099 33 V CA -0.933 61.367 62.300 -0.000 0.000 0.989 33 V CB 2.822 34.635 31.823 -0.017 0.000 1.040 33 V HN -0.204 nan 8.190 nan 0.000 0.434 34 V N 1.961 121.859 119.914 -0.026 0.000 2.804 34 V HA 0.486 4.606 4.120 -0.000 0.000 0.360 34 V C -0.522 175.527 176.094 -0.074 0.000 1.282 34 V CA 0.354 62.618 62.300 -0.059 0.000 1.274 34 V CB -0.406 31.413 31.823 -0.006 0.000 1.415 34 V HN 1.066 nan 8.190 nan 0.000 0.610 35 D N 0.185 120.539 120.400 -0.076 0.000 2.661 35 D HA 0.565 5.204 4.640 -0.000 0.000 0.228 35 D C -1.418 174.838 176.300 -0.072 0.000 1.210 35 D CA -0.309 53.651 54.000 -0.065 0.000 0.826 35 D CB 2.329 43.105 40.800 -0.039 0.000 1.542 35 D HN -0.075 nan 8.370 nan 0.000 0.447 36 I N 1.346 121.877 120.570 -0.066 0.000 2.619 36 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 36 I C -0.260 175.834 176.117 -0.039 0.000 1.100 36 I CA -0.716 60.546 61.300 -0.064 0.000 1.043 36 I CB 1.688 39.635 38.000 -0.089 0.000 1.239 36 I HN 0.379 nan 8.210 nan 0.000 0.420 37 S N 4.677 120.360 115.700 -0.028 0.000 2.489 37 S HA 0.204 4.674 4.470 -0.000 0.000 0.277 37 S C 0.929 175.525 174.600 -0.007 0.000 1.230 37 S CA -0.468 57.723 58.200 -0.014 0.000 1.053 37 S CB 0.682 63.876 63.200 -0.009 0.000 0.955 37 S HN 0.534 nan 8.310 nan 0.000 0.488 38 L N 6.011 127.235 121.223 0.003 0.000 2.012 38 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 38 L C 2.555 179.437 176.870 0.021 0.000 1.073 38 L CA 2.836 57.687 54.840 0.019 0.000 0.748 38 L CB -1.350 40.726 42.059 0.029 0.000 0.891 38 L HN 0.923 nan 8.230 nan 0.000 0.431 39 S N -1.532 114.177 115.700 0.015 0.000 2.399 39 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 39 S C 1.931 176.539 174.600 0.012 0.000 1.022 39 S CA 1.235 59.445 58.200 0.015 0.000 0.983 39 S CB -0.703 62.504 63.200 0.011 0.000 0.803 39 S HN 0.692 nan 8.310 nan 0.000 0.480 40 E N 0.651 120.855 120.200 0.006 0.000 2.107 40 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 40 E C 2.001 178.604 176.600 0.005 0.000 0.982 40 E CA 0.751 57.152 56.400 0.003 0.000 0.809 40 E CB -0.187 29.510 29.700 -0.005 0.000 0.756 40 E HN 0.438 nan 8.360 nan 0.000 0.459 41 L N 0.677 121.904 121.223 0.006 0.000 2.017 41 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 41 L C 2.421 179.310 176.870 0.031 0.000 1.073 41 L CA 2.192 57.039 54.840 0.012 0.000 0.745 41 L CB -0.926 41.140 42.059 0.012 0.000 0.894 41 L HN 0.100 nan 8.230 nan 0.000 0.432 42 S N -0.958 114.765 115.700 0.037 0.000 2.348 42 S HA -0.205 4.265 4.470 -0.000 0.000 0.221 42 S C 2.067 176.686 174.600 0.032 0.000 1.033 42 S CA 1.660 59.886 58.200 0.043 0.000 1.010 42 S CB -0.611 62.614 63.200 0.042 0.000 0.891 42 S HN 0.445 nan 8.310 nan 0.000 0.442 43 L N 1.677 122.913 121.223 0.023 0.000 2.042 43 L HA -0.000 4.340 4.340 -0.000 0.000 0.210 43 L C 2.495 179.375 176.870 0.018 0.000 1.076 43 L CA 1.866 56.717 54.840 0.018 0.000 0.749 43 L CB -0.535 41.531 42.059 0.013 0.000 0.893 43 L HN 0.245 nan 8.230 nan 0.000 0.432 44 R N -0.973 119.537 120.500 0.017 0.000 2.119 44 R HA -0.025 4.315 4.340 -0.000 0.000 0.222 44 R C 2.354 178.667 176.300 0.021 0.000 1.088 44 R CA 1.194 57.303 56.100 0.015 0.000 0.984 44 R CB -0.339 29.967 30.300 0.010 0.000 0.884 44 R HN 0.626 nan 8.270 nan 0.000 0.447 45 S N -0.717 115.000 115.700 0.028 0.000 2.461 45 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 45 S C 1.600 176.221 174.600 0.036 0.000 1.005 45 S CA 0.648 58.870 58.200 0.035 0.000 0.942 45 S CB 0.302 63.532 63.200 0.050 0.000 0.776 45 S HN 0.483 nan 8.310 nan 0.000 0.514 46 G N 0.777 109.597 108.800 0.033 0.000 2.168 46 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 46 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 46 G C -0.097 174.827 174.900 0.040 0.000 0.977 46 G CA 0.579 45.698 45.100 0.032 0.000 0.659 46 G HN 0.568 nan 8.290 nan 0.000 0.533 47 L N 0.483 121.738 121.223 0.052 0.000 2.322 47 L HA 0.393 4.733 4.340 -0.000 0.000 0.279 47 L C 0.809 177.717 176.870 0.064 0.000 1.036 47 L CA -1.080 53.800 54.840 0.066 0.000 0.807 47 L CB 1.250 43.366 42.059 0.096 0.000 1.226 47 L HN 0.151 nan 8.230 nan 0.000 0.433 48 N N 0.963 119.696 118.700 0.056 0.000 2.412 48 N HA -0.089 4.651 4.740 -0.000 0.000 0.254 48 N C 1.132 176.681 175.510 0.065 0.000 1.232 48 N CA 0.381 53.459 53.050 0.047 0.000 0.880 48 N CB 1.201 39.705 38.487 0.027 0.000 1.076 48 N HN 0.773 nan 8.380 nan 0.000 0.458 49 S N 2.989 118.724 115.700 0.057 0.000 2.440 49 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 49 S C 1.903 176.546 174.600 0.072 0.000 1.010 49 S CA 0.970 59.212 58.200 0.070 0.000 0.972 49 S CB -0.257 62.975 63.200 0.053 0.000 0.774 49 S HN 0.642 nan 8.310 nan 0.000 0.501 50 A N 1.983 124.831 122.820 0.046 0.000 1.978 50 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 50 A C 2.269 179.881 177.584 0.046 0.000 1.170 50 A CA 1.452 53.506 52.037 0.028 0.000 0.636 50 A CB -0.773 18.221 19.000 -0.010 0.000 0.810 50 A HN 0.588 nan 8.150 nan 0.000 0.448 51 L N -0.750 120.518 121.223 0.074 0.000 2.156 51 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 51 L C 2.451 179.452 176.870 0.219 0.000 1.095 51 L CA 0.710 55.630 54.840 0.133 0.000 0.770 51 L CB -0.472 41.703 42.059 0.194 0.000 0.914 51 L HN 0.251 nan 8.230 nan 0.000 0.439 52 V N -0.240 119.807 119.914 0.222 0.000 2.295 52 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 52 V C 2.574 178.811 176.094 0.239 0.000 1.049 52 V CA 1.506 63.995 62.300 0.314 0.000 1.024 52 V CB -0.545 31.436 31.823 0.263 0.000 0.648 52 V HN 0.381 nan 8.190 nan 0.000 0.447 53 K N -0.487 120.001 120.400 0.147 0.000 2.057 53 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 53 K C 2.143 178.776 176.600 0.054 0.000 1.049 53 K CA 1.786 58.134 56.287 0.102 0.000 0.931 53 K CB -0.665 31.880 32.500 0.073 0.000 0.714 53 K HN 0.601 nan 8.250 nan 0.000 0.440 54 Y N 0.754 120.970 120.300 -0.140 0.000 2.145 54 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 54 Y C 2.033 177.706 175.900 -0.379 0.000 1.145 54 Y CA 1.554 59.482 58.100 -0.286 0.000 1.148 54 Y CB -0.581 37.616 38.460 -0.438 0.000 0.981 54 Y HN 0.004 nan 8.280 nan 0.000 0.507 55 Y N -1.864 118.149 120.300 -0.478 0.000 2.286 55 Y HA -0.056 4.494 4.550 -0.000 0.000 0.293 55 Y C 1.553 176.942 175.900 -0.852 0.000 1.124 55 Y CA 1.517 59.059 58.100 -0.928 0.000 1.178 55 Y CB -0.376 37.294 38.460 -1.317 0.000 1.010 55 Y HN 0.120 nan 8.280 nan 0.000 0.536 56 F N -2.613 117.381 119.950 0.073 0.000 2.752 56 F HA 0.414 4.941 4.527 -0.000 0.000 0.310 56 F C 1.985 177.795 175.800 0.017 0.000 1.097 56 F CA 0.276 58.301 58.000 0.042 0.000 1.238 56 F CB 0.114 39.144 39.000 0.050 0.000 1.061 56 F HN 0.022 nan 8.300 nan 0.000 0.591 57 G N 1.164 110.042 108.800 0.130 0.000 2.990 57 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.225 57 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.225 57 G C 0.277 175.233 174.900 0.094 0.000 1.304 57 G CA 0.657 45.806 45.100 0.082 0.000 0.816 57 G HN 0.607 nan 8.290 nan 0.000 0.528 58 N N -1.345 117.424 118.700 0.114 0.000 3.277 58 N HA 0.377 5.117 4.740 -0.000 0.000 0.278 58 N C 0.486 176.039 175.510 0.072 0.000 1.544 58 N CA 0.042 53.141 53.050 0.081 0.000 0.869 58 N CB 0.506 39.024 38.487 0.051 0.000 1.584 58 N HN 0.269 nan 8.380 nan 0.000 0.564 59 K N -0.643 119.777 120.400 0.034 0.000 2.057 59 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 59 K C 1.646 178.235 176.600 -0.018 0.000 1.049 59 K CA 1.595 57.880 56.287 -0.003 0.000 0.931 59 K CB -0.551 31.943 32.500 -0.011 0.000 0.714 59 K HN 0.561 nan 8.250 nan 0.000 0.440 60 A N 0.753 123.574 122.820 0.003 0.000 1.908 60 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 60 A C 2.325 179.914 177.584 0.009 0.000 1.181 60 A CA 1.956 53.994 52.037 0.002 0.000 0.627 60 A CB -1.157 17.852 19.000 0.014 0.000 0.818 60 A HN 0.544 nan 8.150 nan 0.000 0.445 61 G N -0.285 108.542 108.800 0.044 0.000 2.422 61 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 61 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 61 G C 1.487 176.413 174.900 0.043 0.000 1.146 61 G CA 1.177 46.331 45.100 0.091 0.000 0.769 61 G HN 0.503 nan 8.290 nan 0.000 0.547 62 L N 0.564 121.737 121.223 -0.083 0.000 2.017 62 L HA 0.064 4.403 4.340 -0.000 0.000 0.208 62 L C 2.724 179.386 176.870 -0.348 0.000 1.073 62 L CA 1.441 55.998 54.840 -0.472 0.000 0.745 62 L CB -0.473 41.337 42.059 -0.414 0.000 0.894 62 L HN 0.198 nan 8.230 nan 0.000 0.432 63 L N -0.392 120.717 121.223 -0.191 0.000 2.046 63 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 63 L C 2.698 179.509 176.870 -0.099 0.000 1.077 63 L CA 1.835 56.587 54.840 -0.147 0.000 0.747 63 L CB -0.826 41.176 42.059 -0.095 0.000 0.896 63 L HN 0.384 nan 8.230 nan 0.000 0.432 64 K N 0.592 120.961 120.400 -0.052 0.000 2.032 64 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 64 K C 2.133 178.731 176.600 -0.003 0.000 1.048 64 K CA 1.590 57.876 56.287 -0.002 0.000 0.927 64 K CB -0.086 32.434 32.500 0.033 0.000 0.712 64 K HN 0.269 nan 8.250 nan 0.000 0.441 65 A N 1.287 124.094 122.820 -0.022 0.000 1.933 65 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 65 A C 2.036 179.576 177.584 -0.073 0.000 1.175 65 A CA 1.279 53.319 52.037 0.005 0.000 0.628 65 A CB -0.520 18.536 19.000 0.093 0.000 0.814 65 A HN 0.398 nan 8.150 nan 0.000 0.444 66 L N -0.789 120.340 121.223 -0.156 0.000 2.027 66 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 66 L C 2.240 179.042 176.870 -0.113 0.000 1.074 66 L CA 1.990 56.736 54.840 -0.158 0.000 0.745 66 L CB -0.647 41.285 42.059 -0.212 0.000 0.898 66 L HN 0.345 nan 8.230 nan 0.000 0.433 67 L N -0.299 120.876 121.223 -0.080 0.000 2.042 67 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 67 L C 2.029 178.802 176.870 -0.161 0.000 1.076 67 L CA 1.995 56.792 54.840 -0.071 0.000 0.749 67 L CB -0.970 41.081 42.059 -0.013 0.000 0.893 67 L HN 0.312 nan 8.230 nan 0.000 0.432 68 D N -0.723 119.620 120.400 -0.096 0.000 2.117 68 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 68 D C 2.260 178.453 176.300 -0.179 0.000 0.987 68 D CA 1.233 55.170 54.000 -0.105 0.000 0.829 68 D CB -0.195 40.660 40.800 0.093 0.000 0.961 68 D HN 0.363 nan 8.370 nan 0.000 0.460 69 R N 0.665 121.088 120.500 -0.128 0.000 2.080 69 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 69 R C 0.226 176.395 176.300 -0.218 0.000 1.137 69 R CA 1.120 57.140 56.100 -0.134 0.000 0.943 69 R CB -0.020 30.209 30.300 -0.118 0.000 0.846 69 R HN 0.088 nan 8.270 nan 0.000 0.431 73 N N 1.560 120.216 118.700 -0.073 0.000 2.104 73 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 73 N C 1.865 177.373 175.510 -0.003 0.000 1.024 73 N CA 1.351 54.381 53.050 -0.033 0.000 0.853 73 N CB -0.059 38.395 38.487 -0.055 0.000 1.008 73 N HN 0.208 nan 8.380 nan 0.000 0.424 74 I N 0.301 120.856 120.570 -0.025 0.000 2.179 74 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 74 I C 2.081 178.238 176.117 0.068 0.000 1.088 74 I CA 0.777 62.091 61.300 0.023 0.000 1.357 74 I CB -0.294 37.707 38.000 0.001 0.000 1.051 74 I HN -0.087 nan 8.210 nan 0.000 0.409 75 V N 0.792 120.745 119.914 0.064 0.000 2.343 75 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 75 V C 2.420 178.559 176.094 0.075 0.000 1.051 75 V CA 1.871 64.228 62.300 0.094 0.000 1.036 75 V CB -0.725 31.180 31.823 0.137 0.000 0.654 75 V HN 0.381 nan 8.190 nan 0.000 0.451 76 K N -0.178 120.259 120.400 0.061 0.000 2.057 76 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 76 K C 2.547 179.180 176.600 0.056 0.000 1.049 76 K CA 1.689 58.007 56.287 0.051 0.000 0.931 76 K CB -0.373 32.152 32.500 0.041 0.000 0.714 76 K HN 0.375 nan 8.250 nan 0.000 0.440 77 S N 0.317 116.057 115.700 0.067 0.000 2.345 77 S HA -0.104 4.366 4.470 -0.000 0.000 0.220 77 S C 1.969 176.635 174.600 0.109 0.000 1.031 77 S CA 1.084 59.333 58.200 0.082 0.000 0.996 77 S CB -0.124 63.127 63.200 0.086 0.000 0.882 77 S HN 0.077 nan 8.310 nan 0.000 0.445 78 V N 2.235 122.228 119.914 0.131 0.000 2.407 78 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 78 V C 2.141 178.271 176.094 0.060 0.000 1.055 78 V CA 1.983 64.371 62.300 0.146 0.000 1.049 78 V CB -0.719 31.192 31.823 0.146 0.000 0.662 78 V HN 0.442 nan 8.190 nan 0.000 0.455 79 D N 0.380 120.803 120.400 0.038 0.000 2.144 79 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 79 D C 2.250 178.560 176.300 0.015 0.000 0.978 79 D CA 1.506 55.509 54.000 0.005 0.000 0.833 79 D CB -0.235 40.573 40.800 0.013 0.000 0.961 79 D HN 0.434 nan 8.370 nan 0.000 0.470 80 A N 0.804 123.648 122.820 0.039 0.000 1.902 80 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 80 A C 2.123 179.738 177.584 0.051 0.000 1.181 80 A CA 1.007 53.069 52.037 0.041 0.000 0.623 80 A CB -0.672 18.356 19.000 0.047 0.000 0.818 80 A HN 0.246 nan 8.150 nan 0.000 0.443 81 L N -0.240 121.033 121.223 0.084 0.000 2.056 81 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 81 L C 2.207 179.139 176.870 0.104 0.000 1.078 81 L CA 1.633 56.547 54.840 0.124 0.000 0.749 81 L CB -0.620 41.568 42.059 0.214 0.000 0.901 81 L HN 0.386 nan 8.230 nan 0.000 0.433 82 L N -0.540 120.702 121.223 0.031 0.000 2.201 82 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 82 L C 2.551 179.402 176.870 -0.031 0.000 1.105 82 L CA 0.937 55.736 54.840 -0.067 0.000 0.775 82 L CB -0.823 41.110 42.059 -0.210 0.000 0.913 82 L HN 0.362 nan 8.230 nan 0.000 0.440 83 A N -0.526 122.289 122.820 -0.009 0.000 2.066 83 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 83 A C 1.111 178.700 177.584 0.008 0.000 1.157 83 A CA 0.560 52.595 52.037 -0.003 0.000 0.670 83 A CB -0.268 18.734 19.000 0.003 0.000 0.804 83 A HN 0.219 nan 8.150 nan 0.000 0.453 84 K N 1.399 121.812 120.400 0.022 0.000 2.395 84 K HA 0.076 4.396 4.320 -0.000 0.000 0.283 84 K C 0.532 177.144 176.600 0.019 0.000 1.068 84 K CA 0.562 56.864 56.287 0.025 0.000 1.039 84 K CB 0.364 32.888 32.500 0.039 0.000 0.924 84 K HN 0.612 nan 8.250 nan 0.000 0.468 85 D N -0.022 120.385 120.400 0.011 0.000 2.269 85 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 85 D C 0.678 176.982 176.300 0.008 0.000 0.963 85 D CA 0.765 54.769 54.000 0.006 0.000 0.864 85 D CB -0.518 40.283 40.800 0.002 0.000 0.936 85 D HN 0.664 nan 8.370 nan 0.000 0.505 89 P HA -0.007 nan 4.420 nan 0.000 0.216 89 P C 1.395 178.755 177.300 0.100 0.000 1.153 89 P CA 1.276 64.383 63.100 0.012 0.000 0.848 89 P CB 0.091 31.690 31.700 -0.169 0.000 0.787 90 E N -0.108 120.109 120.200 0.027 0.000 2.051 90 E HA -0.196 4.153 4.350 -0.000 0.000 0.192 90 E C 1.968 178.640 176.600 0.120 0.000 0.991 90 E CA 1.206 57.706 56.400 0.166 0.000 0.799 90 E CB -0.509 29.242 29.700 0.085 0.000 0.748 90 E HN 0.043 nan 8.360 nan 0.000 0.449 91 A N 1.523 124.380 122.820 0.062 0.000 1.892 91 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 91 A C 2.071 179.686 177.584 0.051 0.000 1.188 91 A CA 1.869 53.933 52.037 0.045 0.000 0.631 91 A CB -0.432 18.587 19.000 0.031 0.000 0.822 91 A HN 0.160 nan 8.150 nan 0.000 0.447 92 K N -1.219 119.230 120.400 0.080 0.000 2.057 92 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 92 K C 1.922 178.496 176.600 -0.043 0.000 1.050 92 K CA 1.260 57.601 56.287 0.090 0.000 0.935 92 K CB -0.327 32.306 32.500 0.222 0.000 0.715 92 K HN 0.397 nan 8.250 nan 0.000 0.439 93 L N 1.653 122.854 121.223 -0.037 0.000 2.109 93 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 93 L C 2.171 178.975 176.870 -0.109 0.000 1.086 93 L CA 1.412 56.141 54.840 -0.185 0.000 0.760 93 L CB -0.306 41.734 42.059 -0.032 0.000 0.910 93 L HN 0.019 nan 8.230 nan 0.000 0.437 94 R N -0.686 119.797 120.500 -0.028 0.000 2.094 94 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 94 R C 2.461 178.727 176.300 -0.056 0.000 1.137 94 R CA 2.033 58.112 56.100 -0.035 0.000 0.943 94 R CB -0.452 29.844 30.300 -0.006 0.000 0.850 94 R HN 0.335 nan 8.270 nan 0.000 0.433 95 R N -0.291 120.187 120.500 -0.037 0.000 2.081 95 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 95 R C 2.350 178.621 176.300 -0.048 0.000 1.131 95 R CA 1.970 58.052 56.100 -0.029 0.000 0.960 95 R CB -0.340 29.965 30.300 0.007 0.000 0.856 95 R HN 0.313 nan 8.270 nan 0.000 0.436 96 H N 0.369 119.318 119.070 -0.201 0.000 2.353 96 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 96 H C 1.808 177.026 175.328 -0.182 0.000 1.090 96 H CA 2.242 58.135 56.048 -0.259 0.000 1.327 96 H CB -0.197 29.166 29.762 -0.664 0.000 1.383 96 H HN 0.235 nan 8.280 nan 0.000 0.508 97 I N -0.755 119.618 120.570 -0.329 0.000 2.226 97 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 97 I C 2.727 178.720 176.117 -0.207 0.000 1.100 97 I CA 1.451 62.572 61.300 -0.299 0.000 1.374 97 I CB -0.496 37.399 38.000 -0.175 0.000 1.057 97 I HN 0.295 nan 8.210 nan 0.000 0.413 98 S N 0.833 116.446 115.700 -0.146 0.000 2.368 98 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 98 S C 2.030 176.569 174.600 -0.102 0.000 1.030 98 S CA 1.540 59.682 58.200 -0.097 0.000 0.999 98 S CB -0.104 63.053 63.200 -0.071 0.000 0.844 98 S HN 0.332 nan 8.310 nan 0.000 0.459 99 K N -0.087 120.241 120.400 -0.120 0.000 2.147 99 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 99 K C 2.434 178.947 176.600 -0.145 0.000 1.049 99 K CA 1.199 57.425 56.287 -0.102 0.000 0.936 99 K CB -0.505 31.974 32.500 -0.035 0.000 0.722 99 K HN 0.433 nan 8.250 nan 0.000 0.446 100 C N 1.018 120.180 119.300 -0.229 0.000 2.429 100 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 100 C C 2.418 177.407 174.990 -0.002 0.000 1.262 100 C CA 0.399 59.312 59.018 -0.174 0.000 1.733 100 C CB -0.768 26.842 27.740 -0.217 0.000 2.010 100 C HN 0.386 nan 8.230 nan 0.000 0.483 101 I N 1.067 121.665 120.570 0.046 0.000 2.151 101 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 101 I C 2.207 178.311 176.117 -0.022 0.000 1.080 101 I CA 1.957 63.361 61.300 0.173 0.000 1.339 101 I CB -1.489 36.602 38.000 0.151 0.000 1.039 101 I HN 0.415 nan 8.210 nan 0.000 0.409 102 D N 0.357 120.694 120.400 -0.105 0.000 2.117 102 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 102 D C 2.151 178.316 176.300 -0.224 0.000 0.987 102 D CA 1.483 55.381 54.000 -0.169 0.000 0.829 102 D CB -0.238 40.480 40.800 -0.138 0.000 0.961 102 D HN 0.280 nan 8.370 nan 0.000 0.460 103 T N 0.253 114.663 114.554 -0.239 0.000 2.684 103 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 103 T C 1.750 176.194 174.700 -0.427 0.000 1.036 103 T CA 1.125 63.026 62.100 -0.333 0.000 1.148 103 T CB -0.415 68.171 68.868 -0.469 0.000 0.863 103 T HN 0.214 nan 8.240 nan 0.000 0.436 104 Y N -0.703 119.530 120.300 -0.111 0.000 2.457 104 Y HA 0.107 4.657 4.550 -0.000 0.000 0.292 104 Y C 2.076 177.776 175.900 -0.333 0.000 1.125 104 Y CA -0.231 57.803 58.100 -0.110 0.000 1.254 104 Y CB -0.561 37.974 38.460 0.125 0.000 1.012 104 Y HN 0.300 nan 8.280 nan 0.000 0.555 105 Y N 1.025 120.927 120.300 -0.663 0.000 2.220 105 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 105 Y C 1.807 177.398 175.900 -0.514 0.000 1.129 105 Y CA 1.665 59.255 58.100 -0.850 0.000 1.161 105 Y CB -0.176 37.745 38.460 -0.899 0.000 0.997 105 Y HN 0.010 nan 8.280 nan 0.000 0.522 106 D N -0.842 119.291 120.400 -0.445 0.000 2.117 106 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 106 D C -0.134 175.609 176.300 -0.929 0.000 0.982 106 D CA 1.549 55.081 54.000 -0.780 0.000 0.828 106 D CB -0.183 39.905 40.800 -1.187 0.000 0.967 106 D HN 0.372 nan 8.370 nan 0.000 0.464 107 Y N -0.570 119.528 120.300 -0.336 0.000 2.470 107 Y HA 0.265 4.815 4.550 -0.000 0.000 0.352 107 Y C -1.784 173.728 175.900 -0.646 0.000 0.967 107 Y CA -2.453 55.232 58.100 -0.691 0.000 1.121 107 Y CB 0.957 39.017 38.460 -0.666 0.000 1.149 107 Y HN -0.056 nan 8.280 nan 0.000 0.641 108 P HA -0.201 nan 4.420 nan 0.000 0.222 108 P C 0.987 178.290 177.300 0.005 0.000 1.147 108 P CA 1.414 64.493 63.100 -0.035 0.000 0.790 108 P CB -0.043 31.659 31.700 0.003 0.000 0.780 109 Y N -1.584 118.785 120.300 0.115 0.000 2.571 109 Y HA 0.092 4.642 4.550 -0.000 0.000 0.294 109 Y C 2.060 178.023 175.900 0.105 0.000 1.141 109 Y CA -0.412 57.740 58.100 0.086 0.000 1.308 109 Y CB -1.749 36.742 38.460 0.052 0.000 1.002 109 Y HN -0.231 nan 8.280 nan 0.000 0.551 110 L N 1.664 122.844 121.223 -0.072 0.000 1.990 110 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 110 L C 1.867 178.842 176.870 0.174 0.000 1.072 110 L CA 1.893 56.774 54.840 0.068 0.000 0.755 110 L CB -1.003 41.046 42.059 -0.017 0.000 0.889 110 L HN 0.277 nan 8.230 nan 0.000 0.432 111 N N -0.503 118.308 118.700 0.186 0.000 2.120 111 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 111 N C 2.010 177.600 175.510 0.133 0.000 1.024 111 N CA 1.251 54.397 53.050 0.161 0.000 0.852 111 N CB -0.248 38.313 38.487 0.123 0.000 1.003 111 N HN 0.357 nan 8.380 nan 0.000 0.424 112 R N 0.126 120.703 120.500 0.130 0.000 2.092 112 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 112 R C 2.015 178.381 176.300 0.110 0.000 1.119 112 R CA 0.664 56.828 56.100 0.107 0.000 0.970 112 R CB -0.334 30.027 30.300 0.103 0.000 0.864 112 R HN 0.120 nan 8.270 nan 0.000 0.440 113 L N 1.091 122.406 121.223 0.154 0.000 2.027 113 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 113 L C 0.930 177.860 176.870 0.099 0.000 1.074 113 L CA 1.306 56.221 54.840 0.125 0.000 0.745 113 L CB -0.579 41.593 42.059 0.190 0.000 0.898 113 L HN 0.048 nan 8.230 nan 0.000 0.433 117 L N 1.123 122.373 121.223 0.045 0.000 2.072 117 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 117 L C 2.257 179.157 176.870 0.051 0.000 1.079 117 L CA 1.168 56.035 54.840 0.044 0.000 0.752 117 L CB -0.364 41.724 42.059 0.049 0.000 0.906 117 L HN -0.011 nan 8.230 nan 0.000 0.436 118 V N 0.095 120.046 119.914 0.061 0.000 2.427 118 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 118 V C 2.702 178.823 176.094 0.046 0.000 1.051 118 V CA 1.506 63.843 62.300 0.061 0.000 1.048 118 V CB -0.675 31.192 31.823 0.074 0.000 0.666 118 V HN 0.452 nan 8.190 nan 0.000 0.456 119 R N 0.246 120.771 120.500 0.042 0.000 2.117 119 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 119 R C 1.541 177.857 176.300 0.027 0.000 1.143 119 R CA 2.082 58.201 56.100 0.032 0.000 0.968 119 R CB -0.179 30.138 30.300 0.029 0.000 0.863 119 R HN 0.530 nan 8.270 nan 0.000 0.444 120 D N 0.120 120.536 120.400 0.028 0.000 2.360 120 D HA -0.007 4.633 4.640 -0.000 0.000 0.210 120 D C 0.320 176.635 176.300 0.025 0.000 1.047 120 D CA 0.344 54.358 54.000 0.024 0.000 0.854 120 D CB 0.298 41.111 40.800 0.021 0.000 0.936 120 D HN 0.228 nan 8.370 nan 0.000 0.514 121 S N 1.192 116.910 115.700 0.030 0.000 2.558 121 S HA 0.056 4.526 4.470 -0.000 0.000 0.287 121 S C 0.291 174.904 174.600 0.022 0.000 1.321 121 S CA -0.583 57.635 58.200 0.029 0.000 1.048 121 S CB 0.641 63.862 63.200 0.036 0.000 0.844 121 S HN 0.225 nan 8.310 nan 0.000 0.512 122 D N 0.353 120.764 120.400 0.019 0.000 2.387 122 D HA 0.521 5.161 4.640 -0.000 0.000 0.251 122 D C 1.618 177.925 176.300 0.012 0.000 1.141 122 D CA -0.208 53.801 54.000 0.014 0.000 0.987 122 D CB -0.239 40.567 40.800 0.011 0.000 1.116 122 D HN 0.925 nan 8.370 nan 0.000 0.491 123 E N -0.637 119.568 120.200 0.008 0.000 2.086 123 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 123 E C 2.353 178.954 176.600 0.003 0.000 1.012 123 E CA 2.376 58.779 56.400 0.006 0.000 0.812 123 E CB -1.321 28.381 29.700 0.003 0.000 0.743 123 E HN 0.886 nan 8.360 nan 0.000 0.453 124 A N 0.472 123.293 122.820 0.001 0.000 1.902 124 A HA -0.077 4.242 4.320 -0.000 0.000 0.217 124 A C 2.278 179.859 177.584 -0.004 0.000 1.181 124 A CA 2.200 54.235 52.037 -0.003 0.000 0.623 124 A CB -0.294 18.704 19.000 -0.002 0.000 0.818 124 A HN 0.512 nan 8.150 nan 0.000 0.443 125 E N 0.111 120.314 120.200 0.006 0.000 2.107 125 E HA 0.061 4.411 4.350 -0.000 0.000 0.191 125 E C 1.947 178.556 176.600 0.015 0.000 0.982 125 E CA 1.361 57.768 56.400 0.012 0.000 0.809 125 E CB -0.426 29.289 29.700 0.024 0.000 0.756 125 E HN 0.431 nan 8.360 nan 0.000 0.459 126 A N 0.959 123.789 122.820 0.018 0.000 1.898 126 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 126 A C 2.178 179.767 177.584 0.008 0.000 1.181 126 A CA 1.706 53.757 52.037 0.024 0.000 0.620 126 A CB -0.532 18.482 19.000 0.025 0.000 0.819 126 A HN 0.233 nan 8.150 nan 0.000 0.442 127 K N -0.469 119.928 120.400 -0.006 0.000 2.097 127 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 127 K C 2.324 178.895 176.600 -0.048 0.000 1.050 127 K CA 1.276 57.551 56.287 -0.020 0.000 0.938 127 K CB -0.177 32.312 32.500 -0.018 0.000 0.718 127 K HN 0.445 nan 8.250 nan 0.000 0.442 128 R N 0.777 121.242 120.500 -0.059 0.000 2.070 128 R HA -0.116 4.224 4.340 -0.000 0.000 0.233 128 R C 2.281 178.455 176.300 -0.210 0.000 1.137 128 R CA 1.762 57.792 56.100 -0.117 0.000 0.945 128 R CB -0.315 29.932 30.300 -0.088 0.000 0.845 128 R HN 0.210 nan 8.270 nan 0.000 0.430 129 I N 0.661 121.159 120.570 -0.119 0.000 2.163 129 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 129 I C 2.595 178.685 176.117 -0.045 0.000 1.085 129 I CA 1.443 62.706 61.300 -0.061 0.000 1.347 129 I CB -0.439 37.630 38.000 0.116 0.000 1.044 129 I HN 0.336 nan 8.210 nan 0.000 0.408 130 A N 0.368 123.178 122.820 -0.016 0.000 1.877 130 A HA -0.233 4.086 4.320 -0.000 0.000 0.216 130 A C 2.003 179.570 177.584 -0.029 0.000 1.186 130 A CA 2.108 54.149 52.037 0.006 0.000 0.620 130 A CB -0.543 18.460 19.000 0.005 0.000 0.822 130 A HN 0.357 nan 8.150 nan 0.000 0.443 131 D N -0.832 119.520 120.400 -0.079 0.000 2.137 131 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 131 D C 2.228 178.449 176.300 -0.132 0.000 0.970 131 D CA 0.992 54.942 54.000 -0.083 0.000 0.837 131 D CB -0.259 40.493 40.800 -0.081 0.000 0.981 131 D HN 0.404 nan 8.370 nan 0.000 0.475 132 Q N -0.624 119.000 119.800 -0.294 0.000 2.123 132 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 132 Q C 1.496 177.321 176.000 -0.292 0.000 0.966 132 Q CA 1.076 56.608 55.803 -0.453 0.000 0.845 132 Q CB 0.079 28.234 28.738 -0.973 0.000 0.907 132 Q HN 0.446 nan 8.270 nan 0.000 0.439 133 Y N -1.102 119.214 120.300 0.027 0.000 2.678 133 Y HA 0.152 4.702 4.550 -0.000 0.000 0.274 133 Y C 2.101 178.017 175.900 0.027 0.000 1.114 133 Y CA -0.207 57.910 58.100 0.029 0.000 1.274 133 Y CB -0.504 37.977 38.460 0.035 0.000 1.438 133 Y HN -0.128 nan 8.280 nan 0.000 0.493 134 L N -0.500 120.829 121.223 0.177 0.000 2.068 134 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 134 L C 2.166 179.117 176.870 0.134 0.000 1.076 134 L CA 1.042 55.964 54.840 0.136 0.000 0.753 134 L CB -0.694 41.466 42.059 0.168 0.000 0.910 134 L HN 0.180 nan 8.230 nan 0.000 0.439 135 L N -0.163 121.126 121.223 0.110 0.000 2.046 135 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 135 L C -0.142 176.768 176.870 0.067 0.000 1.077 135 L CA 1.505 56.401 54.840 0.092 0.000 0.747 135 L CB -1.511 40.570 42.059 0.037 0.000 0.896 135 L HN 0.180 nan 8.230 nan 0.000 0.432 136 P HA -0.212 nan 4.420 nan 0.000 0.216 136 P C 1.855 179.178 177.300 0.038 0.000 1.153 136 P CA 1.493 64.618 63.100 0.040 0.000 0.858 136 P CB 0.054 31.789 31.700 0.058 0.000 0.789 137 L N -1.935 119.298 121.223 0.016 0.000 2.056 137 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 137 L C 2.686 179.511 176.870 -0.075 0.000 1.078 137 L CA 1.430 56.268 54.840 -0.003 0.000 0.749 137 L CB -1.118 40.895 42.059 -0.076 0.000 0.901 137 L HN 0.174 nan 8.230 nan 0.000 0.433 138 H N 0.096 119.090 119.070 -0.126 0.000 2.389 138 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 138 H C 2.443 177.792 175.328 0.035 0.000 1.081 138 H CA 1.157 57.117 56.048 -0.147 0.000 1.345 138 H CB 0.021 29.645 29.762 -0.231 0.000 1.393 138 H HN 0.308 nan 8.280 nan 0.000 0.520 139 R N 0.533 121.105 120.500 0.119 0.000 2.081 139 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 139 R C 2.582 178.900 176.300 0.030 0.000 1.131 139 R CA 0.909 57.051 56.100 0.069 0.000 0.960 139 R CB -0.277 30.041 30.300 0.029 0.000 0.856 139 R HN 0.203 nan 8.270 nan 0.000 0.436 140 A N 0.738 123.560 122.820 0.003 0.000 1.903 140 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 140 A C 1.877 179.352 177.584 -0.183 0.000 1.191 140 A CA 1.512 53.442 52.037 -0.178 0.000 0.638 140 A CB -0.844 18.090 19.000 -0.110 0.000 0.823 140 A HN 0.329 nan 8.150 nan 0.000 0.451 141 Y N 0.691 121.020 120.300 0.049 0.000 2.224 141 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 141 Y C 2.380 178.402 175.900 0.203 0.000 1.146 141 Y CA 1.755 60.019 58.100 0.274 0.000 1.182 141 Y CB -0.366 38.298 38.460 0.341 0.000 0.983 141 Y HN 0.384 nan 8.280 nan 0.000 0.524 142 N N -0.476 118.367 118.700 0.239 0.000 2.166 142 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 142 N C 1.897 177.456 175.510 0.082 0.000 1.019 142 N CA 0.908 54.052 53.050 0.156 0.000 0.856 142 N CB -0.252 38.301 38.487 0.110 0.000 0.993 142 N HN 0.221 nan 8.380 nan 0.000 0.426 143 R N 0.129 120.617 120.500 -0.019 0.000 2.075 143 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 143 R C 1.916 178.209 176.300 -0.012 0.000 1.140 143 R CA 1.010 57.053 56.100 -0.095 0.000 0.928 143 R CB -0.874 29.264 30.300 -0.270 0.000 0.834 143 R HN 0.187 nan 8.270 nan 0.000 0.429 144 F N 1.175 121.131 119.950 0.009 0.000 2.085 144 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 144 F C 2.452 178.358 175.800 0.177 0.000 1.096 144 F CA 1.207 59.228 58.000 0.036 0.000 1.227 144 F CB -0.613 38.326 39.000 -0.102 0.000 0.983 144 F HN 0.046 nan 8.300 nan 0.000 0.482 145 I N -0.481 120.292 120.570 0.339 0.000 2.206 145 I HA -0.081 4.089 4.170 -0.000 0.000 0.239 145 I C 2.820 179.090 176.117 0.255 0.000 1.078 145 I CA 1.555 63.032 61.300 0.295 0.000 1.367 145 I CB -2.092 35.992 38.000 0.140 0.000 1.078 145 I HN 0.160 nan 8.210 nan 0.000 0.413 146 G N 0.552 109.443 108.800 0.152 0.000 2.442 146 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 146 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 146 G C 1.577 176.508 174.900 0.052 0.000 1.141 146 G CA 0.561 45.714 45.100 0.088 0.000 0.763 146 G HN 0.440 nan 8.290 nan 0.000 0.554 147 E N -0.044 120.187 120.200 0.052 0.000 2.077 147 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 147 E C 2.778 179.330 176.600 -0.081 0.000 0.989 147 E CA 0.725 57.124 56.400 -0.003 0.000 0.800 147 E CB -0.275 29.432 29.700 0.013 0.000 0.746 147 E HN 0.410 nan 8.360 nan 0.000 0.452 148 G N 0.996 109.721 108.800 -0.125 0.000 2.394 148 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 148 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 148 G C 1.815 176.535 174.900 -0.300 0.000 1.165 148 G CA 0.968 45.736 45.100 -0.554 0.000 0.784 148 G HN 0.290 nan 8.290 nan 0.000 0.535 149 V N -0.458 119.445 119.914 -0.019 0.000 2.358 149 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 149 V C 2.549 178.628 176.094 -0.025 0.000 1.047 149 V CA 2.571 64.882 62.300 0.019 0.000 1.035 149 V CB -0.967 30.897 31.823 0.068 0.000 0.658 149 V HN 0.216 nan 8.190 nan 0.000 0.452 150 K N 0.697 121.081 120.400 -0.027 0.000 2.097 150 K HA 0.163 4.483 4.320 -0.000 0.000 0.206 150 K C 2.522 179.089 176.600 -0.055 0.000 1.049 150 K CA 1.450 57.718 56.287 -0.031 0.000 0.933 150 K CB -1.373 31.114 32.500 -0.022 0.000 0.717 150 K HN 0.945 nan 8.250 nan 0.000 0.442 151 A N -0.631 122.132 122.820 -0.095 0.000 2.119 151 A HA 0.337 4.657 4.320 -0.000 0.000 0.217 151 A C 1.853 179.370 177.584 -0.112 0.000 1.153 151 A CA 1.208 53.177 52.037 -0.114 0.000 0.692 151 A CB -0.534 18.367 19.000 -0.165 0.000 0.799 151 A HN 0.830 nan 8.150 nan 0.000 0.458 152 G N -1.664 107.070 108.800 -0.109 0.000 2.132 152 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.234 152 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.234 152 G C 0.879 175.723 174.900 -0.094 0.000 0.989 152 G CA 0.849 45.903 45.100 -0.077 0.000 0.676 152 G HN 1.515 nan 8.290 nan 0.000 0.522 153 V N -4.091 115.707 119.914 -0.193 0.000 3.565 153 V HA 0.670 4.790 4.120 -0.000 0.000 0.260 153 V C 0.768 176.839 176.094 -0.040 0.000 1.231 153 V CA 0.151 62.324 62.300 -0.211 0.000 1.100 153 V CB -0.259 31.325 31.823 -0.399 0.000 0.807 153 V HN 0.245 nan 8.190 nan 0.000 0.454 154 F N 1.504 121.426 119.950 -0.046 0.000 2.480 154 F HA 0.697 5.224 4.527 -0.000 0.000 0.329 154 F C 0.792 176.553 175.800 -0.064 0.000 1.091 154 F CA -2.122 55.837 58.000 -0.069 0.000 0.972 154 F CB 1.216 40.160 39.000 -0.093 0.000 1.150 154 F HN -0.050 nan 8.300 nan 0.000 0.467 155 R N 2.820 123.394 120.500 0.123 0.000 2.623 155 R HA 0.150 4.490 4.340 -0.000 0.000 0.271 155 R C -2.217 174.102 176.300 0.033 0.000 1.043 155 R CA -1.264 54.861 56.100 0.042 0.000 1.083 155 R CB -0.166 30.133 30.300 -0.001 0.000 0.974 155 R HN 0.259 nan 8.270 nan 0.000 0.436 156 P HA 0.045 nan 4.420 nan 0.000 0.237 156 P C -0.217 177.092 177.300 0.015 0.000 1.788 156 P CA 0.107 63.225 63.100 0.029 0.000 1.061 156 P CB -0.409 31.308 31.700 0.029 0.000 1.967 157 I N -1.391 119.168 120.570 -0.019 0.000 2.834 157 I HA 0.453 4.623 4.170 -0.000 0.000 0.305 157 I C 0.310 176.445 176.117 0.030 0.000 1.008 157 I CA -0.957 60.333 61.300 -0.016 0.000 1.273 157 I CB 0.773 38.719 38.000 -0.090 0.000 1.432 157 I HN -0.109 nan 8.210 nan 0.000 0.557 158 N N 4.218 122.970 118.700 0.086 0.000 2.416 158 N HA 0.199 4.939 4.740 -0.000 0.000 0.265 158 N C -1.910 173.729 175.510 0.215 0.000 1.195 158 N CA -1.860 51.271 53.050 0.136 0.000 0.943 158 N CB 1.020 39.593 38.487 0.143 0.000 1.115 158 N HN 0.438 nan 8.380 nan 0.000 0.481 159 P HA -0.080 nan 4.420 nan 0.000 0.219 159 P C 1.144 178.690 177.300 0.411 0.000 1.150 159 P CA 0.881 64.196 63.100 0.358 0.000 0.814 159 P CB 0.378 32.260 31.700 0.303 0.000 0.787 160 Q N -0.514 119.466 119.800 0.301 0.000 2.079 160 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 160 Q C 2.404 178.642 176.000 0.397 0.000 0.974 160 Q CA 1.087 57.065 55.803 0.291 0.000 0.840 160 Q CB -1.505 27.352 28.738 0.198 0.000 0.898 160 Q HN 0.367 nan 8.270 nan 0.000 0.430 161 L N -0.938 120.521 121.223 0.393 0.000 2.156 161 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 161 L C 2.283 179.430 176.870 0.462 0.000 1.095 161 L CA 1.123 56.239 54.840 0.460 0.000 0.770 161 L CB -0.457 41.781 42.059 0.299 0.000 0.914 161 L HN 0.274 nan 8.230 nan 0.000 0.439 162 F N 0.090 120.189 119.950 0.248 0.000 2.202 162 F HA -0.297 4.230 4.527 -0.000 0.000 0.301 162 F C 2.497 178.385 175.800 0.146 0.000 1.082 162 F CA 1.227 59.358 58.000 0.218 0.000 1.313 162 F CB -0.474 38.678 39.000 0.254 0.000 1.024 162 F HN 0.039 nan 8.300 nan 0.000 0.495 163 Y N -0.287 119.888 120.300 -0.208 0.000 2.193 163 Y HA -0.315 4.235 4.550 -0.000 0.000 0.285 163 Y C 1.785 177.295 175.900 -0.650 0.000 1.166 163 Y CA 2.175 59.739 58.100 -0.894 0.000 1.181 163 Y CB -0.774 37.029 38.460 -1.095 0.000 0.976 163 Y HN 0.061 nan 8.280 nan 0.000 0.520 164 F N -1.047 118.861 119.950 -0.070 0.000 2.335 164 F HA -0.075 4.451 4.527 -0.000 0.000 0.296 164 F C 2.406 178.116 175.800 -0.151 0.000 1.091 164 F CA 1.402 59.349 58.000 -0.088 0.000 1.399 164 F CB -1.100 37.943 39.000 0.072 0.000 1.067 164 F HN -0.135 nan 8.300 nan 0.000 0.520 165 T N 0.161 114.726 114.554 0.019 0.000 2.652 165 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 165 T C 2.244 176.816 174.700 -0.213 0.000 1.039 165 T CA 1.791 63.855 62.100 -0.060 0.000 1.153 165 T CB -0.647 68.212 68.868 -0.014 0.000 0.863 165 T HN 0.024 nan 8.240 nan 0.000 0.428 166 V N 2.045 121.700 119.914 -0.431 0.000 2.307 166 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 166 V C 3.017 178.958 176.094 -0.256 0.000 1.045 166 V CA 2.182 64.250 62.300 -0.386 0.000 1.024 166 V CB -1.370 30.193 31.823 -0.434 0.000 0.651 166 V HN 0.743 nan 8.190 nan 0.000 0.449 167 T N -1.576 112.765 114.554 -0.355 0.000 2.942 167 T HA -0.006 4.344 4.350 -0.000 0.000 0.265 167 T C 1.977 176.523 174.700 -0.257 0.000 1.062 167 T CA 1.254 63.191 62.100 -0.272 0.000 1.139 167 T CB -0.594 67.980 68.868 -0.490 0.000 0.883 167 T HN 0.448 nan 8.240 nan 0.000 0.468 168 G N 1.490 110.179 108.800 -0.185 0.000 2.421 168 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 168 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 168 G C 1.923 176.764 174.900 -0.098 0.000 1.171 168 G CA 0.855 45.888 45.100 -0.113 0.000 0.775 168 G HN 0.717 nan 8.290 nan 0.000 0.543 169 A N 1.113 123.889 122.820 -0.073 0.000 1.902 169 A HA 0.291 4.611 4.320 -0.000 0.000 0.217 169 A C 2.812 180.449 177.584 0.089 0.000 1.181 169 A CA 2.293 54.324 52.037 -0.010 0.000 0.623 169 A CB -0.798 18.162 19.000 -0.068 0.000 0.818 169 A HN 0.797 nan 8.150 nan 0.000 0.443 170 A N -0.198 122.644 122.820 0.037 0.000 1.930 170 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 170 A C 1.962 179.695 177.584 0.249 0.000 1.175 170 A CA 1.856 54.021 52.037 0.213 0.000 0.627 170 A CB -0.521 18.614 19.000 0.225 0.000 0.815 170 A HN 0.642 nan 8.150 nan 0.000 0.443 171 D N -0.590 119.664 120.400 -0.244 0.000 2.149 171 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 171 D C 2.089 178.328 176.300 -0.101 0.000 0.972 171 D CA 1.218 54.932 54.000 -0.476 0.000 0.835 171 D CB -0.096 40.110 40.800 -0.990 0.000 0.966 171 D HN 0.252 nan 8.370 nan 0.000 0.476 172 R N 0.136 120.577 120.500 -0.098 0.000 2.094 172 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 172 R C 2.252 178.445 176.300 -0.177 0.000 1.137 172 R CA 1.390 57.426 56.100 -0.106 0.000 0.943 172 R CB -1.541 28.721 30.300 -0.063 0.000 0.850 172 R HN 0.199 nan 8.270 nan 0.000 0.433 173 F N -0.168 119.410 119.950 -0.620 0.000 2.202 173 F HA -0.114 4.413 4.527 -0.000 0.000 0.301 173 F C 1.355 176.729 175.800 -0.709 0.000 1.082 173 F CA 1.424 58.846 58.000 -0.962 0.000 1.313 173 F CB -0.183 37.623 39.000 -1.990 0.000 1.024 173 F HN 0.039 nan 8.300 nan 0.000 0.495 174 F N -0.576 119.328 119.950 -0.075 0.000 2.374 174 F HA 0.013 4.539 4.527 -0.000 0.000 0.291 174 F C 2.754 178.494 175.800 -0.101 0.000 1.084 174 F CA 0.911 58.859 58.000 -0.086 0.000 1.413 174 F CB -1.462 37.574 39.000 0.060 0.000 1.099 174 F HN -0.060 nan 8.300 nan 0.000 0.534 175 S N 0.302 116.042 115.700 0.066 0.000 2.481 175 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 175 S C 1.951 176.524 174.600 -0.045 0.000 0.996 175 S CA 0.591 58.798 58.200 0.013 0.000 0.942 175 S CB -0.740 62.459 63.200 -0.003 0.000 0.768 175 S HN 0.215 nan 8.310 nan 0.000 0.520 176 A N 1.779 124.537 122.820 -0.105 0.000 2.235 176 A HA 0.177 4.496 4.320 -0.000 0.000 0.208 176 A C 2.090 179.595 177.584 -0.132 0.000 1.172 176 A CA 0.208 52.171 52.037 -0.124 0.000 0.786 176 A CB -0.585 18.320 19.000 -0.158 0.000 0.804 176 A HN 0.367 nan 8.150 nan 0.000 0.479 177 R N 0.097 120.521 120.500 -0.126 0.000 2.096 177 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 177 R C 1.955 178.227 176.300 -0.047 0.000 1.139 177 R CA 1.998 58.030 56.100 -0.113 0.000 0.952 177 R CB -0.862 29.396 30.300 -0.070 0.000 0.854 177 R HN 0.607 nan 8.270 nan 0.000 0.436 178 L N 0.599 121.806 121.223 -0.026 0.000 2.012 178 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 178 L C 2.337 179.207 176.870 -0.001 0.000 1.073 178 L CA 1.487 56.334 54.840 0.012 0.000 0.748 178 L CB -0.236 41.783 42.059 -0.066 0.000 0.891 178 L HN -0.014 nan 8.230 nan 0.000 0.431 179 V N 0.059 119.931 119.914 -0.069 0.000 2.358 179 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 179 V C 2.412 178.475 176.094 -0.052 0.000 1.047 179 V CA 1.922 64.169 62.300 -0.088 0.000 1.035 179 V CB -0.426 31.346 31.823 -0.085 0.000 0.658 179 V HN 0.420 nan 8.190 nan 0.000 0.452 180 L N -0.327 120.894 121.223 -0.003 0.000 2.093 180 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 180 L C 2.531 179.449 176.870 0.080 0.000 1.085 180 L CA 1.743 56.645 54.840 0.104 0.000 0.755 180 L CB -0.548 41.518 42.059 0.012 0.000 0.904 180 L HN 0.304 nan 8.230 nan 0.000 0.435 181 K N -0.543 119.880 120.400 0.038 0.000 2.007 181 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 181 K C 2.184 178.788 176.600 0.007 0.000 1.047 181 K CA 1.183 57.487 56.287 0.029 0.000 0.937 181 K CB -0.012 32.502 32.500 0.024 0.000 0.718 181 K HN 0.208 nan 8.250 nan 0.000 0.438 182 H N -0.646 118.365 119.070 -0.097 0.000 2.387 182 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 182 H C 2.048 177.263 175.328 -0.189 0.000 1.099 182 H CA 1.867 57.843 56.048 -0.119 0.000 1.315 182 H CB -0.185 29.508 29.762 -0.115 0.000 1.380 182 H HN 0.257 nan 8.280 nan 0.000 0.513 183 C N -1.221 117.962 119.300 -0.195 0.000 2.527 183 C HA 0.097 4.557 4.460 -0.000 0.000 0.280 183 C C 1.277 175.862 174.990 -0.675 0.000 1.353 183 C CA 0.227 58.913 59.018 -0.553 0.000 1.749 183 C CB -0.461 26.707 27.740 -0.954 0.000 2.088 183 C HN 0.410 nan 8.230 nan 0.000 0.508 184 F N -0.427 119.517 119.950 -0.009 0.000 2.798 184 F HA 0.248 4.775 4.527 -0.000 0.000 0.328 184 F C 0.715 176.500 175.800 -0.026 0.000 1.098 184 F CA -0.157 57.831 58.000 -0.020 0.000 1.172 184 F CB -0.541 38.443 39.000 -0.027 0.000 1.072 184 F HN -0.038 nan 8.300 nan 0.000 0.555 185 D N 1.927 122.381 120.400 0.090 0.000 2.811 185 D HA -0.268 4.372 4.640 -0.000 0.000 0.231 185 D C 0.340 176.674 176.300 0.057 0.000 1.157 185 D CA 0.768 54.794 54.000 0.043 0.000 0.716 185 D CB -0.683 40.131 40.800 0.023 0.000 1.077 185 D HN 0.504 nan 8.370 nan 0.000 0.428 186 Q N 0.675 120.526 119.800 0.085 0.000 2.340 186 Q HA 0.273 4.613 4.340 -0.000 0.000 0.259 186 Q C -1.134 174.856 176.000 -0.017 0.000 0.964 186 Q CA -0.758 55.067 55.803 0.037 0.000 0.900 186 Q CB 0.970 29.731 28.738 0.040 0.000 1.228 186 Q HN 0.115 nan 8.270 nan 0.000 0.449 187 D N 3.109 123.496 120.400 -0.021 0.000 2.443 187 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 187 D C 0.741 177.014 176.300 -0.046 0.000 1.097 187 D CA -0.266 53.713 54.000 -0.034 0.000 0.865 187 D CB 1.357 42.153 40.800 -0.006 0.000 1.034 187 D HN 0.681 nan 8.370 nan 0.000 0.511 188 T N 1.003 115.464 114.554 -0.155 0.000 3.118 188 T HA 0.034 4.384 4.350 -0.000 0.000 0.260 188 T C 1.457 176.265 174.700 0.180 0.000 1.139 188 T CA 0.190 62.154 62.100 -0.228 0.000 1.085 188 T CB -0.105 68.203 68.868 -0.934 0.000 0.934 188 T HN 0.356 nan 8.240 nan 0.000 0.518 189 L N 3.112 124.392 121.223 0.096 0.000 2.934 189 L HA 0.332 4.672 4.340 -0.000 0.000 0.233 189 L C 0.359 177.297 176.870 0.113 0.000 1.358 189 L CA -0.495 54.332 54.840 -0.022 0.000 1.233 189 L CB -0.740 41.168 42.059 -0.251 0.000 1.594 189 L HN 0.411 nan 8.230 nan 0.000 0.439 190 T N -5.373 109.387 114.554 0.344 0.000 2.906 190 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 190 T C 0.901 175.794 174.700 0.321 0.000 1.075 190 T CA -0.805 61.469 62.100 0.289 0.000 1.005 190 T CB 2.040 70.999 68.868 0.152 0.000 1.136 190 T HN 0.368 nan 8.240 nan 0.000 0.498 191 E N 0.981 121.291 120.200 0.184 0.000 2.072 191 E HA -0.262 4.087 4.350 -0.000 0.000 0.191 191 E C 1.870 178.499 176.600 0.049 0.000 0.985 191 E CA 0.848 57.272 56.400 0.040 0.000 0.801 191 E CB -0.150 29.554 29.700 0.006 0.000 0.750 191 E HN 0.763 nan 8.360 nan 0.000 0.452 192 Q N 0.866 120.716 119.800 0.082 0.000 2.046 192 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 192 Q C 2.400 178.475 176.000 0.126 0.000 0.975 192 Q CA 1.194 57.043 55.803 0.078 0.000 0.836 192 Q CB -0.018 28.760 28.738 0.066 0.000 0.896 192 Q HN 0.382 nan 8.270 nan 0.000 0.428 193 L N 0.370 121.708 121.223 0.192 0.000 2.083 193 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 193 L C 2.847 179.972 176.870 0.425 0.000 1.083 193 L CA 1.323 56.349 54.840 0.310 0.000 0.752 193 L CB -0.503 41.767 42.059 0.351 0.000 0.899 193 L HN 0.276 nan 8.230 nan 0.000 0.433 194 R N 0.323 121.073 120.500 0.417 0.000 2.080 194 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 194 R C 1.722 178.171 176.300 0.249 0.000 1.137 194 R CA 2.195 58.567 56.100 0.454 0.000 0.943 194 R CB -0.231 30.059 30.300 -0.017 0.000 0.846 194 R HN 0.312 nan 8.270 nan 0.000 0.431 195 D N -0.127 120.330 120.400 0.096 0.000 2.183 195 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 195 D C 1.958 178.289 176.300 0.052 0.000 0.969 195 D CA 0.984 55.008 54.000 0.040 0.000 0.842 195 D CB -0.065 40.733 40.800 -0.003 0.000 0.957 195 D HN 0.170 nan 8.370 nan 0.000 0.484 196 S N -0.067 115.676 115.700 0.072 0.000 2.356 196 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 196 S C 1.818 176.426 174.600 0.012 0.000 1.032 196 S CA 0.620 58.842 58.200 0.037 0.000 1.005 196 S CB -0.336 62.883 63.200 0.033 0.000 0.867 196 S HN 0.310 nan 8.310 nan 0.000 0.449 197 Y N 2.483 122.676 120.300 -0.178 0.000 2.293 197 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 197 Y C 2.483 178.343 175.900 -0.065 0.000 1.137 197 Y CA 1.307 59.214 58.100 -0.322 0.000 1.202 197 Y CB -0.298 37.727 38.460 -0.724 0.000 0.990 197 Y HN 0.067 nan 8.280 nan 0.000 0.537 198 R N 0.517 121.024 120.500 0.012 0.000 2.080 198 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 198 R C 2.321 178.564 176.300 -0.094 0.000 1.137 198 R CA 2.134 58.211 56.100 -0.039 0.000 0.943 198 R CB -0.489 29.818 30.300 0.012 0.000 0.846 198 R HN 0.530 nan 8.270 nan 0.000 0.431 199 E N -0.748 119.423 120.200 -0.049 0.000 2.051 199 E HA -0.291 4.058 4.350 -0.000 0.000 0.192 199 E C 1.973 178.539 176.600 -0.057 0.000 0.991 199 E CA 1.774 58.148 56.400 -0.042 0.000 0.799 199 E CB -0.252 29.441 29.700 -0.013 0.000 0.748 199 E HN 0.530 nan 8.360 nan 0.000 0.449 200 H N -0.282 118.691 119.070 -0.163 0.000 2.319 200 H HA -0.100 4.455 4.556 -0.000 0.000 0.299 200 H C 1.942 177.151 175.328 -0.198 0.000 1.092 200 H CA 2.672 58.616 56.048 -0.174 0.000 1.302 200 H CB -0.327 29.293 29.762 -0.236 0.000 1.373 200 H HN 0.098 nan 8.280 nan 0.000 0.497 201 T N -0.194 114.140 114.554 -0.366 0.000 2.770 201 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 201 T C 2.277 176.853 174.700 -0.207 0.000 1.039 201 T CA 1.271 63.133 62.100 -0.396 0.000 1.142 201 T CB -0.491 68.061 68.868 -0.526 0.000 0.868 201 T HN 0.152 nan 8.240 nan 0.000 0.435 202 V N 2.359 122.174 119.914 -0.165 0.000 2.287 202 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 202 V C 2.375 178.418 176.094 -0.085 0.000 1.053 202 V CA 1.888 64.125 62.300 -0.105 0.000 1.027 202 V CB -0.629 31.143 31.823 -0.085 0.000 0.646 202 V HN 0.416 nan 8.190 nan 0.000 0.447 203 D N -0.793 119.548 120.400 -0.099 0.000 2.117 203 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 203 D C 1.884 178.120 176.300 -0.107 0.000 0.987 203 D CA 1.272 55.218 54.000 -0.091 0.000 0.829 203 D CB -0.326 40.423 40.800 -0.084 0.000 0.961 203 D HN 0.442 nan 8.370 nan 0.000 0.460 204 F N 1.141 120.925 119.950 -0.276 0.000 2.075 204 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 204 F C 1.332 177.046 175.800 -0.144 0.000 1.113 204 F CA 0.737 58.585 58.000 -0.254 0.000 1.218 204 F CB -0.067 38.694 39.000 -0.398 0.000 0.984 204 F HN -0.189 nan 8.300 nan 0.000 0.472 208 G N 0.014 108.660 108.800 -0.258 0.000 2.484 208 G HA2 0.150 4.110 3.960 -0.000 0.000 0.218 208 G HA3 0.150 4.110 3.960 -0.000 0.000 0.218 208 G C 1.236 176.071 174.900 -0.108 0.000 1.130 208 G CA 1.691 46.691 45.100 -0.168 0.000 0.784 208 G HN 0.585 nan 8.290 nan 0.000 0.543 209 I N -0.026 120.457 120.570 -0.144 0.000 3.339 209 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 209 I C 0.852 176.916 176.117 -0.088 0.000 1.201 209 I CA -0.653 60.496 61.300 -0.251 0.000 1.434 209 I CB 0.078 37.726 38.000 -0.587 0.000 1.152 209 I HN -0.108 nan 8.210 nan 0.000 0.443 210 L N 1.471 122.690 121.223 -0.008 0.000 2.416 210 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 210 L C 0.918 177.823 176.870 0.059 0.000 1.161 210 L CA -0.331 54.576 54.840 0.112 0.000 0.845 210 L CB 0.427 42.532 42.059 0.077 0.000 1.119 210 L HN 0.184 nan 8.230 nan 0.000 0.464 211 A N 0.000 122.868 122.820 0.079 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.059 52.037 0.037 0.000 0.836 211 A CB 0.000 19.019 19.000 0.031 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486