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 3hxk_1_B DATA FIRST_RESID 15 DATA SEQUENCE NKSTFSLNDT AWVDFYQLQN XXXXXXYTFP AIIICPGGGY QHISQRESDP DATA SEQUENCE LALAFLAQGY QVLLLNYTVX NKGTNYNFLS QNLEEVQAVF SLIHQNHKEW DATA SEQUENCE QINPEQVFLL GCSAGGHLAA WYGNSEQIHR PKGVILCYPV TSFTFGWPSD DATA SEQUENCE LSHFNFEIEN ISEYNISEKV TSSTPPTFIW HTADDEGVPI YNSLKYCDRL DATA SEQUENCE SKHQVPFEAH FFESGPHGVS LANRTTAPSD AYCLPSVHRW VSWASDWLER DATA SEQUENCE QIKNLE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.399 175.510 -0.185 0.000 1.280 15 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 15 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 16 K N 0.649 120.917 120.400 -0.219 0.000 2.569 16 K HA 0.535 4.862 4.320 0.012 0.000 0.259 16 K C -2.139 174.296 176.600 -0.275 0.000 0.932 16 K CA -0.301 55.766 56.287 -0.367 0.000 0.833 16 K CB 1.384 33.636 32.500 -0.412 0.000 1.340 16 K HN 0.107 nan 8.250 nan 0.000 0.429 17 S N 1.025 116.551 115.700 -0.289 0.000 2.563 17 S HA 0.318 4.796 4.470 0.012 0.000 0.279 17 S C -0.819 173.618 174.600 -0.272 0.000 1.155 17 S CA -0.871 57.180 58.200 -0.249 0.000 0.928 17 S CB 1.412 64.483 63.200 -0.215 0.000 1.107 17 S HN 0.473 nan 8.310 nan 0.000 0.462 18 T N 2.754 117.144 114.554 -0.272 0.000 2.882 18 T HA 0.608 4.965 4.350 0.012 0.000 0.287 18 T C -1.006 173.468 174.700 -0.376 0.000 1.014 18 T CA -0.009 62.001 62.100 -0.150 0.000 1.049 18 T CB -0.052 68.820 68.868 0.006 0.000 1.001 18 T HN 0.518 nan 8.240 nan 0.000 0.525 19 F N 1.483 121.474 119.950 0.069 0.000 2.579 19 F HA 0.327 4.861 4.527 0.012 0.000 0.325 19 F C 0.705 176.501 175.800 -0.007 0.000 1.162 19 F CA -1.025 57.005 58.000 0.051 0.000 0.946 19 F CB 1.354 40.406 39.000 0.087 0.000 1.211 19 F HN 0.582 nan 8.300 nan 0.000 0.447 20 S N 2.948 118.695 115.700 0.078 0.000 2.552 20 S HA 0.228 4.706 4.470 0.012 0.000 0.289 20 S C 0.290 174.888 174.600 -0.004 0.000 1.304 20 S CA -0.446 57.709 58.200 -0.075 0.000 1.063 20 S CB 1.242 64.373 63.200 -0.116 0.000 0.848 20 S HN 0.659 nan 8.310 nan 0.000 0.499 21 L N 2.403 123.585 121.223 -0.068 0.000 2.783 21 L HA 0.521 4.868 4.340 0.012 0.000 0.174 21 L C 0.519 177.366 176.870 -0.038 0.000 1.235 21 L CA 0.994 55.825 54.840 -0.014 0.000 0.862 21 L CB -0.467 41.603 42.059 0.018 0.000 1.249 21 L HN 0.747 nan 8.230 nan 0.000 0.518 22 N N -1.614 117.044 118.700 -0.070 0.000 3.100 22 N HA 0.153 4.900 4.740 0.012 0.000 0.344 22 N C 0.093 175.534 175.510 -0.115 0.000 1.413 22 N CA -0.241 52.775 53.050 -0.056 0.000 0.752 22 N CB 0.156 38.640 38.487 -0.005 0.000 1.519 22 N HN 0.024 nan 8.380 nan 0.000 0.620 23 D N -0.792 119.565 120.400 -0.071 0.000 2.149 23 D HA -0.107 4.540 4.640 0.012 0.000 0.198 23 D C -0.136 176.080 176.300 -0.140 0.000 0.990 23 D CA 1.346 55.296 54.000 -0.083 0.000 0.839 23 D CB 0.110 40.897 40.800 -0.021 0.000 0.948 23 D HN 0.348 nan 8.370 nan 0.000 0.460 24 T N -0.972 113.518 114.554 -0.106 0.000 3.135 24 T HA 0.658 5.015 4.350 0.012 0.000 0.357 24 T C -1.511 173.182 174.700 -0.011 0.000 1.112 24 T CA -0.087 61.969 62.100 -0.074 0.000 1.290 24 T CB -0.014 68.876 68.868 0.037 0.000 1.018 24 T HN 0.099 nan 8.240 nan 0.000 0.527 25 A N 4.405 127.146 122.820 -0.131 0.000 2.330 25 A HA 0.402 4.729 4.320 0.012 0.000 0.303 25 A C -0.559 177.039 177.584 0.024 0.000 1.150 25 A CA -0.858 51.226 52.037 0.078 0.000 0.921 25 A CB 0.093 19.137 19.000 0.073 0.000 1.462 25 A HN 0.657 nan 8.150 nan 0.000 0.388 26 W N 1.178 122.501 121.300 0.038 0.000 2.161 26 W HA 0.496 5.164 4.660 0.013 0.000 0.344 26 W C -0.310 176.259 176.519 0.083 0.000 1.262 26 W CA -0.282 57.093 57.345 0.051 0.000 1.270 26 W CB 1.805 31.279 29.460 0.024 0.000 1.126 26 W HN 0.425 nan 8.180 nan 0.000 0.598 27 V N 2.787 122.881 119.914 0.299 0.000 2.629 27 V HA 0.000 4.128 4.120 0.012 0.000 0.263 27 V C -0.373 175.880 176.094 0.263 0.000 0.959 27 V CA -0.809 61.644 62.300 0.254 0.000 0.869 27 V CB 0.765 32.710 31.823 0.204 0.000 1.060 27 V HN 0.386 nan 8.190 nan 0.000 0.474 28 D N 3.523 124.066 120.400 0.239 0.000 2.417 28 D HA 0.179 4.827 4.640 0.012 0.000 0.250 28 D C -0.478 175.938 176.300 0.194 0.000 1.166 28 D CA 0.497 54.580 54.000 0.138 0.000 0.881 28 D CB 1.578 42.455 40.800 0.128 0.000 1.164 28 D HN 0.488 nan 8.370 nan 0.000 0.467 29 F N 3.768 123.653 119.950 -0.108 0.000 2.403 29 F HA 0.269 4.803 4.527 0.012 0.000 0.355 29 F C -1.255 174.413 175.800 -0.219 0.000 1.119 29 F CA -0.963 56.977 58.000 -0.101 0.000 1.007 29 F CB 0.535 39.442 39.000 -0.154 0.000 1.194 29 F HN 0.156 nan 8.300 nan 0.000 0.443 30 Y N 4.856 124.817 120.300 -0.565 0.000 2.326 30 Y HA 0.397 4.955 4.550 0.013 0.000 0.337 30 Y C 0.030 175.397 175.900 -0.888 0.000 1.023 30 Y CA -0.459 57.286 58.100 -0.591 0.000 1.143 30 Y CB 1.158 39.484 38.460 -0.224 0.000 1.183 30 Y HN 0.582 nan 8.280 nan 0.000 0.485 31 Q N 3.068 122.474 119.800 -0.658 0.000 2.389 31 Q HA 0.677 5.024 4.340 0.012 0.000 0.277 31 Q C -2.158 173.787 176.000 -0.091 0.000 1.082 31 Q CA -0.869 54.690 55.803 -0.406 0.000 0.810 31 Q CB 2.418 30.853 28.738 -0.505 0.000 1.374 31 Q HN 0.730 nan 8.270 nan 0.000 0.422 32 L N 1.688 122.961 121.223 0.082 0.000 2.170 32 L HA 0.670 5.017 4.340 0.012 0.000 0.247 32 L C -1.932 175.080 176.870 0.236 0.000 1.078 32 L CA -0.328 54.584 54.840 0.120 0.000 0.936 32 L CB 2.236 44.349 42.059 0.090 0.000 1.528 32 L HN 0.754 nan 8.230 nan 0.000 0.455 33 Q N 0.775 120.712 119.800 0.229 0.000 2.327 33 Q HA 0.320 4.667 4.340 0.012 0.000 0.265 33 Q C -1.113 175.017 176.000 0.217 0.000 0.993 33 Q CA -0.477 55.475 55.803 0.248 0.000 0.885 33 Q CB 1.124 29.942 28.738 0.133 0.000 1.379 33 Q HN 0.727 nan 8.270 nan 0.000 0.408 42 T N 1.766 116.296 114.554 -0.039 0.000 3.318 42 T HA 0.345 4.702 4.350 0.012 0.000 0.304 42 T C -1.348 173.419 174.700 0.112 0.000 1.051 42 T CA -0.589 61.489 62.100 -0.037 0.000 1.546 42 T CB -0.533 68.355 68.868 0.032 0.000 0.875 42 T HN 0.229 nan 8.240 nan 0.000 0.578 43 F N 3.361 123.425 119.950 0.190 0.000 2.607 43 F HA 0.278 4.812 4.527 0.013 0.000 0.374 43 F C -1.599 174.281 175.800 0.133 0.000 1.104 43 F CA -2.629 55.444 58.000 0.123 0.000 1.296 43 F CB -0.226 38.824 39.000 0.084 0.000 1.085 43 F HN 0.178 nan 8.300 nan 0.000 0.584 44 P HA 0.249 nan 4.420 nan 0.000 0.276 44 P C -0.727 176.812 177.300 0.398 0.000 1.243 44 P CA -0.092 63.196 63.100 0.313 0.000 0.768 44 P CB 1.013 32.892 31.700 0.298 0.000 0.856 45 A N 4.958 128.019 122.820 0.402 0.000 2.242 45 A HA 0.720 5.047 4.320 0.012 0.000 0.304 45 A C -0.200 177.618 177.584 0.389 0.000 1.100 45 A CA -0.635 51.630 52.037 0.380 0.000 0.860 45 A CB 0.654 19.837 19.000 0.305 0.000 1.168 45 A HN 0.646 nan 8.150 nan 0.000 0.503 46 I N 0.711 121.426 120.570 0.242 0.000 2.649 46 I HA 0.358 4.535 4.170 0.012 0.000 0.289 46 I C -1.858 174.264 176.117 0.008 0.000 1.222 46 I CA -0.603 60.770 61.300 0.122 0.000 1.046 46 I CB 1.443 39.389 38.000 -0.090 0.000 1.272 46 I HN 0.475 nan 8.210 nan 0.000 0.425 47 I N 8.082 128.636 120.570 -0.027 0.000 2.472 47 I HA 0.409 4.586 4.170 0.012 0.000 0.290 47 I C 0.288 176.384 176.117 -0.035 0.000 1.016 47 I CA -0.098 61.170 61.300 -0.054 0.000 1.348 47 I CB 1.062 38.963 38.000 -0.166 0.000 1.417 47 I HN 0.294 nan 8.210 nan 0.000 0.521 48 I N 4.577 125.147 120.570 0.000 0.000 2.603 48 I HA 0.376 4.553 4.170 0.012 0.000 0.300 48 I C -0.866 175.295 176.117 0.074 0.000 1.017 48 I CA -0.488 60.821 61.300 0.015 0.000 1.098 48 I CB 1.830 39.844 38.000 0.024 0.000 1.279 48 I HN 0.427 nan 8.210 nan 0.000 0.437 49 C N 6.016 125.358 119.300 0.069 0.000 2.647 49 C HA 0.319 4.786 4.460 0.012 0.000 0.273 49 C C -2.250 172.836 174.990 0.159 0.000 1.088 49 C CA -1.484 57.609 59.018 0.125 0.000 1.529 49 C CB 0.036 27.763 27.740 -0.021 0.000 1.810 49 C HN 0.441 nan 8.230 nan 0.000 0.422 50 P HA 0.132 nan 4.420 nan 0.000 0.266 50 P C 0.446 177.853 177.300 0.180 0.000 1.195 50 P CA 0.917 64.113 63.100 0.159 0.000 0.768 50 P CB 0.884 32.659 31.700 0.125 0.000 0.838 51 G N 0.761 109.620 108.800 0.098 0.000 2.588 51 G HA2 0.482 4.449 3.960 0.012 0.000 0.281 51 G HA3 0.482 4.449 3.960 0.012 0.000 0.281 51 G C 0.455 175.406 174.900 0.085 0.000 1.236 51 G CA -0.298 44.835 45.100 0.054 0.000 0.969 51 G HN 0.761 nan 8.290 nan 0.000 0.504 52 G N -2.672 106.125 108.800 -0.005 0.000 3.034 52 G HA2 0.427 4.394 3.960 0.012 0.000 0.222 52 G HA3 0.427 4.394 3.960 0.012 0.000 0.222 52 G C 0.906 175.631 174.900 -0.291 0.000 0.980 52 G CA 0.658 45.723 45.100 -0.058 0.000 1.008 52 G HN 2.212 nan 8.290 nan 0.000 0.632 53 G N -0.071 108.583 108.800 -0.243 0.000 2.379 53 G HA2 -0.186 3.782 3.960 0.012 0.000 0.297 53 G HA3 -0.186 3.782 3.960 0.012 0.000 0.297 53 G C 0.887 175.742 174.900 -0.076 0.000 1.004 53 G CA 1.127 46.128 45.100 -0.165 0.000 0.921 53 G HN 1.746 nan 8.290 nan 0.000 0.511 54 Y N -3.314 116.996 120.300 0.015 0.000 4.873 54 Y HA -0.384 4.173 4.550 0.012 0.000 0.245 54 Y C 2.144 178.113 175.900 0.115 0.000 0.978 54 Y CA 2.694 60.892 58.100 0.163 0.000 1.955 54 Y CB -1.700 36.834 38.460 0.123 0.000 1.450 54 Y HN 0.731 nan 8.280 nan 0.000 0.515 55 Q N 1.059 120.908 119.800 0.082 0.000 2.008 55 Q HA 0.025 4.373 4.340 0.012 0.000 0.196 55 Q C 1.002 177.017 176.000 0.026 0.000 0.973 55 Q CA 2.287 58.140 55.803 0.083 0.000 0.826 55 Q CB 0.034 28.794 28.738 0.037 0.000 0.894 55 Q HN 0.716 nan 8.270 nan 0.000 0.439 56 H N -2.459 116.650 119.070 0.065 0.000 3.971 56 H HA 0.611 5.174 4.556 0.011 0.000 0.370 56 H C -0.872 174.399 175.328 -0.095 0.000 1.647 56 H CA -1.094 54.941 56.048 -0.022 0.000 1.211 56 H CB 0.403 30.164 29.762 -0.002 0.000 1.343 56 H HN 0.062 nan 8.280 nan 0.000 0.748 57 I N 1.403 122.130 120.570 0.262 0.000 2.466 57 I HA 0.189 4.366 4.170 0.012 0.000 0.279 57 I C 0.154 176.325 176.117 0.089 0.000 1.033 57 I CA -0.472 60.877 61.300 0.082 0.000 1.123 57 I CB 0.789 38.729 38.000 -0.100 0.000 1.237 57 I HN 0.672 nan 8.210 nan 0.000 0.460 58 S N 4.383 120.194 115.700 0.186 0.000 2.946 58 S HA -0.090 4.388 4.470 0.012 0.000 0.349 58 S C 1.372 175.993 174.600 0.036 0.000 1.189 58 S CA 0.168 58.426 58.200 0.097 0.000 1.285 58 S CB 0.069 63.374 63.200 0.175 0.000 1.010 58 S HN 0.550 nan 8.310 nan 0.000 0.538 59 Q N 4.265 124.046 119.800 -0.032 0.000 2.112 59 Q HA -0.174 4.173 4.340 0.012 0.000 0.206 59 Q C 2.019 178.031 176.000 0.019 0.000 0.987 59 Q CA 1.826 57.616 55.803 -0.022 0.000 0.858 59 Q CB -0.069 28.634 28.738 -0.058 0.000 0.905 59 Q HN 0.866 nan 8.270 nan 0.000 0.420 60 R N 0.065 120.586 120.500 0.035 0.000 2.362 60 R HA -0.036 4.312 4.340 0.012 0.000 0.204 60 R C 0.038 176.409 176.300 0.118 0.000 1.088 60 R CA 0.893 57.035 56.100 0.069 0.000 1.121 60 R CB -0.068 30.279 30.300 0.078 0.000 0.954 60 R HN 0.299 nan 8.270 nan 0.000 0.478 61 E N -0.057 120.210 120.200 0.113 0.000 2.759 61 E HA 0.167 4.524 4.350 0.012 0.000 0.220 61 E C -0.226 176.444 176.600 0.117 0.000 0.974 61 E CA -0.219 56.268 56.400 0.146 0.000 1.148 61 E CB 1.141 30.933 29.700 0.153 0.000 1.059 61 E HN 0.201 nan 8.360 nan 0.000 0.493 62 S N 0.538 116.287 115.700 0.082 0.000 3.769 62 S HA -0.013 4.464 4.470 0.012 0.000 0.183 62 S C 1.091 175.706 174.600 0.025 0.000 0.903 62 S CA -0.143 58.096 58.200 0.064 0.000 1.413 62 S CB -0.259 62.974 63.200 0.055 0.000 0.753 62 S HN 0.118 nan 8.310 nan 0.000 0.773 63 D N 2.232 122.642 120.400 0.018 0.000 2.248 63 D HA -0.138 4.510 4.640 0.012 0.000 0.189 63 D C -1.242 175.020 176.300 -0.065 0.000 1.011 63 D CA 2.229 56.212 54.000 -0.028 0.000 0.868 63 D CB -0.939 39.881 40.800 0.034 0.000 0.931 63 D HN 0.190 nan 8.370 nan 0.000 0.449 64 P HA -0.092 nan 4.420 nan 0.000 0.215 64 P C 1.798 179.091 177.300 -0.010 0.000 1.157 64 P CA 0.765 63.855 63.100 -0.016 0.000 0.863 64 P CB -0.052 31.656 31.700 0.013 0.000 0.787 65 L N -1.054 120.197 121.223 0.048 0.000 2.042 65 L HA -0.222 4.125 4.340 0.012 0.000 0.210 65 L C 2.261 179.197 176.870 0.110 0.000 1.076 65 L CA 1.695 56.610 54.840 0.124 0.000 0.749 65 L CB -0.899 41.286 42.059 0.210 0.000 0.893 65 L HN -0.044 nan 8.230 nan 0.000 0.432 66 A N 0.270 123.074 122.820 -0.027 0.000 1.859 66 A HA -0.265 4.062 4.320 0.012 0.000 0.217 66 A C 2.121 179.619 177.584 -0.144 0.000 1.198 66 A CA 1.999 53.929 52.037 -0.179 0.000 0.629 66 A CB -0.993 17.619 19.000 -0.646 0.000 0.830 66 A HN 0.438 nan 8.150 nan 0.000 0.446 67 L N -0.779 120.335 121.223 -0.182 0.000 1.990 67 L HA -0.297 4.050 4.340 0.012 0.000 0.213 67 L C 3.118 179.927 176.870 -0.101 0.000 1.072 67 L CA 1.396 56.159 54.840 -0.128 0.000 0.755 67 L CB -0.992 41.004 42.059 -0.104 0.000 0.889 67 L HN 0.488 nan 8.230 nan 0.000 0.432 68 A N 0.381 123.124 122.820 -0.129 0.000 1.894 68 A HA -0.295 4.032 4.320 0.012 0.000 0.220 68 A C 2.047 179.455 177.584 -0.294 0.000 1.237 68 A CA 2.479 54.361 52.037 -0.258 0.000 0.660 68 A CB -1.151 17.619 19.000 -0.382 0.000 0.835 68 A HN 0.337 nan 8.150 nan 0.000 0.461 69 F N -1.245 118.625 119.950 -0.133 0.000 2.163 69 F HA -0.055 4.479 4.527 0.012 0.000 0.297 69 F C 2.052 177.851 175.800 -0.002 0.000 1.094 69 F CA 1.212 59.148 58.000 -0.105 0.000 1.290 69 F CB -0.567 38.344 39.000 -0.148 0.000 1.017 69 F HN 0.241 nan 8.300 nan 0.000 0.483 70 L N 0.431 121.740 121.223 0.143 0.000 2.189 70 L HA -0.151 4.197 4.340 0.012 0.000 0.214 70 L C 2.164 179.040 176.870 0.010 0.000 1.097 70 L CA 1.870 56.752 54.840 0.069 0.000 0.764 70 L CB -1.237 40.813 42.059 -0.016 0.000 0.900 70 L HN 0.085 nan 8.230 nan 0.000 0.436 71 A N -1.630 121.175 122.820 -0.025 0.000 1.975 71 A HA -0.115 4.213 4.320 0.012 0.000 0.215 71 A C 2.090 179.637 177.584 -0.061 0.000 1.170 71 A CA 0.796 52.792 52.037 -0.068 0.000 0.656 71 A CB -0.365 18.576 19.000 -0.099 0.000 0.821 71 A HN 0.468 nan 8.150 nan 0.000 0.449 72 Q N -0.537 119.255 119.800 -0.013 0.000 2.431 72 Q HA 0.286 4.633 4.340 0.012 0.000 0.210 72 Q C 0.699 176.788 176.000 0.149 0.000 0.958 72 Q CA 0.682 56.514 55.803 0.047 0.000 0.957 72 Q CB -0.430 28.322 28.738 0.022 0.000 1.007 72 Q HN 0.891 nan 8.270 nan 0.000 0.511 73 G N -0.046 108.765 108.800 0.019 0.000 2.341 73 G HA2 -0.279 3.689 3.960 0.012 0.000 0.278 73 G HA3 -0.279 3.689 3.960 0.012 0.000 0.278 73 G C -0.877 173.851 174.900 -0.287 0.000 1.111 73 G CA -0.189 44.779 45.100 -0.219 0.000 0.982 73 G HN 0.286 nan 8.290 nan 0.000 0.502 74 Y N -1.436 118.852 120.300 -0.020 0.000 2.433 74 Y HA 0.567 5.124 4.550 0.013 0.000 0.337 74 Y C 0.302 176.272 175.900 0.118 0.000 1.026 74 Y CA -1.144 57.008 58.100 0.087 0.000 1.037 74 Y CB 1.882 40.412 38.460 0.118 0.000 1.245 74 Y HN 0.229 nan 8.280 nan 0.000 0.443 75 Q N 1.713 121.721 119.800 0.346 0.000 2.311 75 Q HA 0.426 4.774 4.340 0.012 0.000 0.272 75 Q C -1.168 174.996 176.000 0.273 0.000 1.012 75 Q CA 0.006 55.997 55.803 0.313 0.000 0.891 75 Q CB 0.884 29.868 28.738 0.409 0.000 1.201 75 Q HN 0.487 nan 8.270 nan 0.000 0.391 76 V N 5.438 125.474 119.914 0.204 0.000 2.459 76 V HA 0.389 4.516 4.120 0.012 0.000 0.295 76 V C -0.373 175.902 176.094 0.301 0.000 1.029 76 V CA -0.680 61.726 62.300 0.178 0.000 0.874 76 V CB 1.450 33.292 31.823 0.031 0.000 0.985 76 V HN 0.659 nan 8.190 nan 0.000 0.438 77 L N 5.540 126.910 121.223 0.245 0.000 2.356 77 L HA 0.408 4.755 4.340 0.012 0.000 0.264 77 L C -0.516 176.475 176.870 0.202 0.000 1.029 77 L CA -0.339 54.663 54.840 0.270 0.000 0.897 77 L CB 1.264 43.412 42.059 0.149 0.000 1.256 77 L HN 0.435 nan 8.230 nan 0.000 0.444 78 L N 4.654 126.049 121.223 0.287 0.000 2.315 78 L HA 0.256 4.603 4.340 0.012 0.000 0.283 78 L C -0.511 176.493 176.870 0.222 0.000 1.089 78 L CA -0.238 54.743 54.840 0.236 0.000 0.833 78 L CB 1.281 43.529 42.059 0.315 0.000 1.170 78 L HN 0.420 nan 8.230 nan 0.000 0.442 79 L N 6.247 127.588 121.223 0.196 0.000 2.265 79 L HA 0.323 4.670 4.340 0.012 0.000 0.288 79 L C 0.092 177.122 176.870 0.267 0.000 1.058 79 L CA 0.134 55.111 54.840 0.228 0.000 0.809 79 L CB 0.790 42.974 42.059 0.207 0.000 1.179 79 L HN 0.613 nan 8.230 nan 0.000 0.429 80 N N 3.913 122.757 118.700 0.239 0.000 3.324 80 N HA 0.137 4.885 4.740 0.012 0.000 0.302 80 N C -1.081 174.514 175.510 0.141 0.000 1.360 80 N CA -0.514 52.617 53.050 0.134 0.000 1.190 80 N CB -0.304 38.302 38.487 0.199 0.000 1.462 80 N HN 0.523 nan 8.380 nan 0.000 0.532 81 Y N -0.473 119.923 120.300 0.160 0.000 2.702 81 Y HA 0.127 4.684 4.550 0.012 0.000 0.336 81 Y C 1.174 177.147 175.900 0.122 0.000 1.235 81 Y CA -0.937 57.253 58.100 0.150 0.000 1.492 81 Y CB -0.276 38.279 38.460 0.158 0.000 1.308 81 Y HN 0.059 nan 8.280 nan 0.000 0.589 82 T N 3.834 118.488 114.554 0.167 0.000 2.903 82 T HA 0.328 4.686 4.350 0.012 0.000 0.299 82 T C -0.170 174.371 174.700 -0.266 0.000 1.041 82 T CA 0.354 62.404 62.100 -0.083 0.000 1.138 82 T CB -0.588 68.174 68.868 -0.175 0.000 1.040 82 T HN 1.122 nan 8.240 nan 0.000 0.524 86 K N 0.083 120.505 120.400 0.037 0.000 3.320 86 K HA 0.567 4.894 4.320 0.012 0.000 0.194 86 K C -0.182 176.458 176.600 0.068 0.000 1.085 86 K CA 0.155 56.479 56.287 0.061 0.000 0.901 86 K CB 0.970 33.522 32.500 0.087 0.000 0.765 86 K HN 0.130 nan 8.250 nan 0.000 0.480 87 G N 1.151 110.002 108.800 0.084 0.000 2.694 87 G HA2 -0.254 3.713 3.960 0.012 0.000 0.247 87 G HA3 -0.254 3.713 3.960 0.012 0.000 0.247 87 G C -0.130 174.851 174.900 0.135 0.000 0.989 87 G CA 0.222 45.389 45.100 0.110 0.000 1.252 87 G HN 0.275 nan 8.290 nan 0.000 0.483 88 T N 0.566 115.220 114.554 0.168 0.000 2.869 88 T HA 0.568 4.926 4.350 0.012 0.000 0.295 88 T C 1.346 176.236 174.700 0.316 0.000 0.987 88 T CA 0.640 62.869 62.100 0.215 0.000 1.109 88 T CB 0.606 69.505 68.868 0.051 0.000 0.932 88 T HN 0.553 nan 8.240 nan 0.000 0.518 89 N N 2.688 121.594 118.700 0.344 0.000 3.261 89 N HA 0.236 4.983 4.740 0.012 0.000 0.217 89 N C -0.963 174.805 175.510 0.430 0.000 1.152 89 N CA -0.303 52.970 53.050 0.371 0.000 1.153 89 N CB -0.033 38.630 38.487 0.293 0.000 1.474 89 N HN 0.688 nan 8.380 nan 0.000 0.577 90 Y N 1.309 121.761 120.300 0.252 0.000 2.458 90 Y HA 0.385 4.943 4.550 0.013 0.000 0.322 90 Y C -0.283 175.650 175.900 0.055 0.000 1.259 90 Y CA -0.798 57.413 58.100 0.185 0.000 1.302 90 Y CB 0.783 39.341 38.460 0.163 0.000 1.314 90 Y HN 0.089 nan 8.280 nan 0.000 0.509 91 N N 4.544 122.742 118.700 -0.838 0.000 2.543 91 N HA -0.015 4.732 4.740 0.012 0.000 0.289 91 N C -0.185 175.119 175.510 -0.343 0.000 1.223 91 N CA -0.099 52.497 53.050 -0.756 0.000 1.080 91 N CB -0.189 37.895 38.487 -0.672 0.000 1.450 91 N HN 0.547 nan 8.380 nan 0.000 0.501 92 F N -0.087 119.902 119.950 0.066 0.000 2.664 92 F HA 0.014 4.548 4.527 0.012 0.000 0.297 92 F C 1.340 177.239 175.800 0.164 0.000 1.164 92 F CA 0.013 58.124 58.000 0.186 0.000 1.472 92 F CB -0.560 38.540 39.000 0.167 0.000 1.108 92 F HN 0.317 nan 8.300 nan 0.000 0.596 93 L N -0.241 120.921 121.223 -0.100 0.000 2.263 93 L HA -0.248 4.099 4.340 0.012 0.000 0.216 93 L C 2.683 179.785 176.870 0.386 0.000 1.111 93 L CA 1.547 56.382 54.840 -0.008 0.000 0.773 93 L CB -0.681 41.064 42.059 -0.522 0.000 0.906 93 L HN 0.492 nan 8.230 nan 0.000 0.439 94 S N -0.964 114.981 115.700 0.410 0.000 2.441 94 S HA -0.146 4.332 4.470 0.012 0.000 0.224 94 S C 1.889 176.682 174.600 0.321 0.000 1.043 94 S CA 0.427 58.873 58.200 0.409 0.000 0.948 94 S CB 0.056 63.494 63.200 0.395 0.000 0.810 94 S HN 0.461 nan 8.310 nan 0.000 0.504 95 Q N 0.752 120.764 119.800 0.354 0.000 2.291 95 Q HA -0.120 4.227 4.340 0.012 0.000 0.206 95 Q C 1.493 177.668 176.000 0.291 0.000 0.976 95 Q CA 1.251 57.237 55.803 0.304 0.000 0.875 95 Q CB -0.161 28.784 28.738 0.344 0.000 0.927 95 Q HN 0.527 nan 8.270 nan 0.000 0.450 96 N N 0.680 119.597 118.700 0.361 0.000 2.062 96 N HA -0.143 4.604 4.740 0.012 0.000 0.191 96 N C 1.976 177.622 175.510 0.227 0.000 1.042 96 N CA 1.200 54.450 53.050 0.333 0.000 0.845 96 N CB -0.478 38.261 38.487 0.421 0.000 1.024 96 N HN 0.263 nan 8.380 nan 0.000 0.424 97 L N 1.839 123.195 121.223 0.221 0.000 2.151 97 L HA -0.224 4.123 4.340 0.012 0.000 0.215 97 L C 2.304 179.284 176.870 0.184 0.000 1.084 97 L CA 1.232 56.180 54.840 0.181 0.000 0.764 97 L CB -0.432 41.645 42.059 0.030 0.000 0.891 97 L HN 0.208 nan 8.230 nan 0.000 0.435 98 E N 0.238 120.531 120.200 0.155 0.000 2.015 98 E HA -0.221 4.136 4.350 0.012 0.000 0.191 98 E C 1.980 178.643 176.600 0.106 0.000 0.991 98 E CA 1.254 57.728 56.400 0.124 0.000 0.802 98 E CB -0.361 29.410 29.700 0.117 0.000 0.759 98 E HN 0.562 nan 8.360 nan 0.000 0.447 99 E N 0.879 121.151 120.200 0.120 0.000 2.048 99 E HA -0.202 4.155 4.350 0.012 0.000 0.202 99 E C 2.224 178.864 176.600 0.066 0.000 1.021 99 E CA 1.748 58.214 56.400 0.109 0.000 0.825 99 E CB -0.336 29.463 29.700 0.165 0.000 0.756 99 E HN 0.106 nan 8.360 nan 0.000 0.454 100 V N 0.914 120.841 119.914 0.021 0.000 2.287 100 V HA -0.355 3.772 4.120 0.012 0.000 0.248 100 V C 2.340 178.391 176.094 -0.072 0.000 1.053 100 V CA 2.510 64.748 62.300 -0.103 0.000 1.027 100 V CB -0.317 31.320 31.823 -0.309 0.000 0.646 100 V HN 0.364 nan 8.190 nan 0.000 0.447 101 Q N -0.169 119.618 119.800 -0.022 0.000 2.077 101 Q HA -0.252 4.095 4.340 0.012 0.000 0.206 101 Q C 2.260 178.297 176.000 0.061 0.000 0.989 101 Q CA 2.574 58.467 55.803 0.149 0.000 0.853 101 Q CB -0.539 28.318 28.738 0.197 0.000 0.907 101 Q HN 0.776 nan 8.270 nan 0.000 0.418 102 A N -0.081 122.756 122.820 0.028 0.000 1.986 102 A HA -0.181 4.146 4.320 0.012 0.000 0.220 102 A C 2.172 179.765 177.584 0.014 0.000 1.171 102 A CA 1.718 53.759 52.037 0.007 0.000 0.640 102 A CB -0.727 18.288 19.000 0.025 0.000 0.811 102 A HN 0.338 nan 8.150 nan 0.000 0.451 103 V N -1.387 118.539 119.914 0.019 0.000 2.261 103 V HA -0.257 3.871 4.120 0.012 0.000 0.246 103 V C 2.263 178.332 176.094 -0.042 0.000 1.047 103 V CA 2.145 64.421 62.300 -0.040 0.000 1.015 103 V CB -1.149 30.594 31.823 -0.134 0.000 0.642 103 V HN 0.553 nan 8.190 nan 0.000 0.446 104 F N 1.074 121.010 119.950 -0.023 0.000 2.095 104 F HA -0.201 4.333 4.527 0.012 0.000 0.298 104 F C 2.764 178.608 175.800 0.073 0.000 1.104 104 F CA 1.988 60.026 58.000 0.063 0.000 1.232 104 F CB -0.892 38.184 39.000 0.128 0.000 0.987 104 F HN 0.024 nan 8.300 nan 0.000 0.475 105 S N 0.554 116.308 115.700 0.089 0.000 2.368 105 S HA -0.210 4.267 4.470 0.012 0.000 0.226 105 S C 2.098 176.763 174.600 0.108 0.000 1.044 105 S CA 1.211 59.443 58.200 0.053 0.000 1.062 105 S CB -0.669 62.492 63.200 -0.065 0.000 0.931 105 S HN 0.166 nan 8.310 nan 0.000 0.440 106 L N 1.249 122.495 121.223 0.038 0.000 2.021 106 L HA -0.151 4.197 4.340 0.012 0.000 0.215 106 L C 2.192 179.059 176.870 -0.004 0.000 1.074 106 L CA 1.777 56.607 54.840 -0.016 0.000 0.760 106 L CB -1.364 40.679 42.059 -0.026 0.000 0.889 106 L HN 0.384 nan 8.230 nan 0.000 0.433 107 I N -1.479 119.150 120.570 0.098 0.000 2.163 107 I HA -0.337 3.841 4.170 0.012 0.000 0.240 107 I C 2.526 178.755 176.117 0.185 0.000 1.081 107 I CA 1.216 62.610 61.300 0.156 0.000 1.353 107 I CB -0.623 37.488 38.000 0.185 0.000 1.054 107 I HN 0.275 nan 8.210 nan 0.000 0.407 108 H N 1.547 120.717 119.070 0.167 0.000 2.437 108 H HA -0.259 4.304 4.556 0.012 0.000 0.296 108 H C 2.156 177.588 175.328 0.173 0.000 1.121 108 H CA 2.335 58.503 56.048 0.199 0.000 1.255 108 H CB 0.010 29.921 29.762 0.248 0.000 1.366 108 H HN 0.569 nan 8.280 nan 0.000 0.512 109 Q N -1.657 118.145 119.800 0.004 0.000 2.396 109 Q HA 0.082 4.430 4.340 0.012 0.000 0.220 109 Q C 0.689 176.476 176.000 -0.354 0.000 0.900 109 Q CA 0.826 56.528 55.803 -0.168 0.000 0.925 109 Q CB 0.337 29.002 28.738 -0.123 0.000 1.065 109 Q HN 0.394 nan 8.270 nan 0.000 0.535 110 N N 0.538 118.962 118.700 -0.460 0.000 2.338 110 N HA 0.066 4.813 4.740 0.012 0.000 0.251 110 N C 0.279 175.347 175.510 -0.736 0.000 1.199 110 N CA -0.032 52.499 53.050 -0.865 0.000 0.879 110 N CB 0.421 37.985 38.487 -1.538 0.000 1.159 110 N HN 0.403 nan 8.380 nan 0.000 0.514 111 H N -0.080 118.809 119.070 -0.300 0.000 2.491 111 H HA 0.006 4.569 4.556 0.012 0.000 0.290 111 H C 1.905 177.193 175.328 -0.068 0.000 1.050 111 H CA 1.113 57.105 56.048 -0.094 0.000 1.309 111 H CB 0.200 29.947 29.762 -0.026 0.000 1.392 111 H HN 0.108 nan 8.280 nan 0.000 0.554 112 K N 0.684 120.742 120.400 -0.569 0.000 2.044 112 K HA -0.141 4.187 4.320 0.012 0.000 0.204 112 K C 2.283 178.798 176.600 -0.143 0.000 1.049 112 K CA 1.215 57.324 56.287 -0.297 0.000 0.945 112 K CB 0.011 32.273 32.500 -0.396 0.000 0.724 112 K HN 0.452 nan 8.250 nan 0.000 0.440 113 E N 0.001 120.053 120.200 -0.247 0.000 2.047 113 E HA -0.163 4.194 4.350 0.012 0.000 0.191 113 E C 1.560 178.297 176.600 0.229 0.000 0.987 113 E CA 1.073 57.404 56.400 -0.115 0.000 0.799 113 E CB -0.202 29.275 29.700 -0.372 0.000 0.752 113 E HN 0.499 nan 8.360 nan 0.000 0.449 114 W N 0.355 121.651 121.300 -0.008 0.000 2.632 114 W HA -0.121 4.547 4.660 0.013 0.000 0.248 114 W C 0.861 177.473 176.519 0.154 0.000 1.259 114 W CA -0.099 57.307 57.345 0.101 0.000 1.288 114 W CB 0.211 29.625 29.460 -0.077 0.000 1.136 114 W HN 0.265 nan 8.180 nan 0.000 0.640 115 Q N -0.412 119.560 119.800 0.286 0.000 2.468 115 Q HA -0.231 4.116 4.340 0.012 0.000 0.256 115 Q C -0.423 175.651 176.000 0.123 0.000 0.984 115 Q CA 0.862 56.736 55.803 0.119 0.000 1.110 115 Q CB -1.815 26.939 28.738 0.026 0.000 1.527 115 Q HN 0.334 nan 8.270 nan 0.000 0.535 116 I N 0.608 121.327 120.570 0.248 0.000 2.428 116 I HA 0.229 4.407 4.170 0.012 0.000 0.296 116 I C 0.640 176.879 176.117 0.204 0.000 0.985 116 I CA -0.774 60.681 61.300 0.259 0.000 1.260 116 I CB 1.295 39.492 38.000 0.328 0.000 1.389 116 I HN 0.109 nan 8.210 nan 0.000 0.484 117 N N 7.847 126.653 118.700 0.177 0.000 2.482 117 N HA 0.190 4.937 4.740 0.012 0.000 0.242 117 N C -1.454 174.111 175.510 0.091 0.000 1.100 117 N CA -1.869 51.249 53.050 0.114 0.000 0.946 117 N CB 0.811 39.367 38.487 0.115 0.000 1.227 117 N HN 0.307 nan 8.380 nan 0.000 0.508 118 P HA -0.202 nan 4.420 nan 0.000 0.219 118 P C 0.393 177.712 177.300 0.031 0.000 1.144 118 P CA 1.163 64.272 63.100 0.015 0.000 0.806 118 P CB 0.465 32.059 31.700 -0.177 0.000 0.771 119 E N -0.670 119.533 120.200 0.005 0.000 2.465 119 E HA 0.030 4.388 4.350 0.012 0.000 0.191 119 E C 0.698 177.297 176.600 -0.002 0.000 1.053 119 E CA 0.272 56.670 56.400 -0.003 0.000 0.869 119 E CB -0.261 29.432 29.700 -0.012 0.000 0.977 119 E HN 0.293 nan 8.360 nan 0.000 0.483 120 Q N -0.152 119.676 119.800 0.045 0.000 2.563 120 Q HA 0.272 4.619 4.340 0.012 0.000 0.367 120 Q C -1.409 174.676 176.000 0.142 0.000 0.845 120 Q CA -0.242 55.617 55.803 0.094 0.000 1.077 120 Q CB 1.665 30.552 28.738 0.249 0.000 1.409 120 Q HN -0.063 nan 8.270 nan 0.000 0.396 121 V N 1.418 121.302 119.914 -0.051 0.000 2.384 121 V HA 0.549 4.676 4.120 0.012 0.000 0.287 121 V C -0.532 175.515 176.094 -0.079 0.000 1.020 121 V CA -0.434 61.918 62.300 0.087 0.000 0.850 121 V CB 0.629 32.552 31.823 0.166 0.000 0.987 121 V HN 0.263 nan 8.190 nan 0.000 0.436 122 F N 3.832 123.897 119.950 0.192 0.000 2.575 122 F HA 0.682 5.216 4.527 0.012 0.000 0.330 122 F C -0.081 175.800 175.800 0.136 0.000 1.056 122 F CA -0.997 57.123 58.000 0.199 0.000 0.964 122 F CB 1.662 40.763 39.000 0.168 0.000 1.258 122 F HN 0.190 nan 8.300 nan 0.000 0.484 123 L N 2.597 124.045 121.223 0.376 0.000 2.341 123 L HA 0.588 4.936 4.340 0.012 0.000 0.278 123 L C -1.455 175.503 176.870 0.147 0.000 1.005 123 L CA -1.007 53.971 54.840 0.230 0.000 0.818 123 L CB 1.951 44.186 42.059 0.294 0.000 1.259 123 L HN 0.462 nan 8.230 nan 0.000 0.418 124 L N 2.919 124.168 121.223 0.043 0.000 2.341 124 L HA 0.983 5.330 4.340 0.012 0.000 0.267 124 L C -0.483 176.379 176.870 -0.012 0.000 1.009 124 L CA -0.132 54.707 54.840 -0.001 0.000 0.819 124 L CB 2.135 44.138 42.059 -0.092 0.000 1.323 124 L HN 0.546 nan 8.230 nan 0.000 0.425 125 G N 1.770 110.536 108.800 -0.057 0.000 2.667 125 G HA2 0.599 4.567 3.960 0.012 0.000 0.294 125 G HA3 0.599 4.567 3.960 0.012 0.000 0.294 125 G C -1.696 173.055 174.900 -0.249 0.000 1.467 125 G CA -0.145 44.892 45.100 -0.105 0.000 0.852 125 G HN 0.985 nan 8.290 nan 0.000 0.521 126 C N -0.017 119.108 119.300 -0.291 0.000 2.898 126 C HA 0.950 5.418 4.460 0.012 0.000 0.304 126 C C 0.969 175.717 174.990 -0.404 0.000 1.237 126 C CA -0.002 58.655 59.018 -0.601 0.000 1.529 126 C CB 0.947 28.219 27.740 -0.780 0.000 2.021 126 C HN 2.420 nan 8.230 nan 0.000 0.474 127 S N 0.896 116.321 115.700 -0.458 0.000 3.469 127 S HA -0.284 4.193 4.470 0.012 0.000 0.628 127 S C 1.593 176.041 174.600 -0.255 0.000 2.687 127 S CA 1.767 59.875 58.200 -0.153 0.000 3.829 127 S CB -1.511 61.723 63.200 0.056 0.000 0.258 127 S HN 2.647 nan 8.310 nan 0.000 1.222 128 A N 0.791 123.408 122.820 -0.338 0.000 1.908 128 A HA 0.088 4.416 4.320 0.012 0.000 0.218 128 A C 2.674 180.102 177.584 -0.259 0.000 1.181 128 A CA 2.636 54.446 52.037 -0.377 0.000 0.627 128 A CB -1.808 16.848 19.000 -0.574 0.000 0.818 128 A HN 1.895 nan 8.150 nan 0.000 0.445 129 G N -0.807 107.875 108.800 -0.198 0.000 2.485 129 G HA2 -0.033 3.934 3.960 0.012 0.000 0.221 129 G HA3 -0.033 3.934 3.960 0.012 0.000 0.221 129 G C 1.395 176.205 174.900 -0.151 0.000 1.115 129 G CA 1.347 46.367 45.100 -0.133 0.000 0.751 129 G HN 0.736 nan 8.290 nan 0.000 0.567 130 G N -0.569 108.128 108.800 -0.173 0.000 2.394 130 G HA2 -0.194 3.773 3.960 0.012 0.000 0.215 130 G HA3 -0.194 3.773 3.960 0.012 0.000 0.215 130 G C 1.508 176.359 174.900 -0.081 0.000 1.165 130 G CA 1.050 46.044 45.100 -0.177 0.000 0.784 130 G HN 0.531 nan 8.290 nan 0.000 0.535 131 H N 0.345 119.350 119.070 -0.110 0.000 2.321 131 H HA -0.163 4.401 4.556 0.012 0.000 0.295 131 H C 2.499 177.909 175.328 0.136 0.000 1.102 131 H CA 1.828 57.884 56.048 0.014 0.000 1.266 131 H CB -0.178 29.668 29.762 0.140 0.000 1.363 131 H HN 0.252 nan 8.280 nan 0.000 0.492 132 L N 1.159 122.458 121.223 0.127 0.000 2.042 132 L HA -0.119 4.229 4.340 0.012 0.000 0.210 132 L C 2.830 179.790 176.870 0.150 0.000 1.076 132 L CA 2.141 57.088 54.840 0.179 0.000 0.749 132 L CB -1.077 40.977 42.059 -0.009 0.000 0.893 132 L HN 0.364 nan 8.230 nan 0.000 0.432 133 A N -0.316 122.535 122.820 0.052 0.000 1.865 133 A HA -0.196 4.132 4.320 0.012 0.000 0.217 133 A C 2.473 180.145 177.584 0.147 0.000 1.191 133 A CA 2.318 54.408 52.037 0.089 0.000 0.623 133 A CB -1.399 17.614 19.000 0.021 0.000 0.826 133 A HN 0.601 nan 8.150 nan 0.000 0.444 134 A N -1.775 121.086 122.820 0.068 0.000 1.902 134 A HA -0.184 4.143 4.320 0.012 0.000 0.217 134 A C 2.122 179.844 177.584 0.230 0.000 1.181 134 A CA 1.308 53.407 52.037 0.103 0.000 0.623 134 A CB -1.012 17.967 19.000 -0.035 0.000 0.818 134 A HN 0.843 nan 8.150 nan 0.000 0.443 135 W N -0.930 120.319 121.300 -0.085 0.000 2.315 135 W HA -0.312 4.355 4.660 0.013 0.000 0.323 135 W C 2.061 178.605 176.519 0.041 0.000 1.233 135 W CA 1.567 58.870 57.345 -0.070 0.000 1.267 135 W CB -0.357 29.023 29.460 -0.133 0.000 1.160 135 W HN 0.469 nan 8.180 nan 0.000 0.474 136 Y N 1.376 121.708 120.300 0.054 0.000 2.569 136 Y HA -0.005 4.552 4.550 0.012 0.000 0.293 136 Y C 1.959 177.827 175.900 -0.053 0.000 1.144 136 Y CA 1.466 59.505 58.100 -0.101 0.000 1.321 136 Y CB -0.707 37.743 38.460 -0.017 0.000 0.982 136 Y HN -0.072 nan 8.280 nan 0.000 0.558 137 G N 1.904 110.775 108.800 0.118 0.000 3.337 137 G HA2 0.027 3.994 3.960 0.012 0.000 0.226 137 G HA3 0.027 3.994 3.960 0.012 0.000 0.226 137 G C -0.736 174.155 174.900 -0.015 0.000 1.295 137 G CA 0.235 45.383 45.100 0.081 0.000 1.427 137 G HN 0.561 nan 8.290 nan 0.000 0.535 138 N N -2.267 116.328 118.700 -0.174 0.000 4.454 138 N HA 0.037 4.784 4.740 0.012 0.000 0.201 138 N C -0.651 174.675 175.510 -0.306 0.000 1.131 138 N CA -0.460 52.484 53.050 -0.178 0.000 0.964 138 N CB 0.173 38.628 38.487 -0.052 0.000 1.579 138 N HN -0.019 nan 8.380 nan 0.000 0.573 139 S N -0.337 115.211 115.700 -0.252 0.000 3.877 139 S HA -0.095 4.382 4.470 0.012 0.000 0.520 139 S C -0.693 173.708 174.600 -0.332 0.000 0.778 139 S CA 0.795 58.842 58.200 -0.256 0.000 1.362 139 S CB -0.885 62.163 63.200 -0.253 0.000 0.850 139 S HN 0.749 nan 8.310 nan 0.000 0.695 140 E N -0.420 119.599 120.200 -0.302 0.000 2.269 140 E HA 0.592 4.949 4.350 0.012 0.000 0.243 140 E C 0.405 176.866 176.600 -0.231 0.000 1.114 140 E CA -0.635 55.585 56.400 -0.300 0.000 0.896 140 E CB 0.657 30.058 29.700 -0.499 0.000 1.811 140 E HN 0.260 nan 8.360 nan 0.000 0.472 141 Q N -0.211 119.441 119.800 -0.246 0.000 2.880 141 Q HA 0.459 4.806 4.340 0.012 0.000 0.213 141 Q C 0.155 175.891 176.000 -0.441 0.000 1.071 141 Q CA -0.040 55.577 55.803 -0.311 0.000 0.410 141 Q CB 0.064 28.626 28.738 -0.292 0.000 4.879 141 Q HN 0.492 nan 8.270 nan 0.000 0.281 142 I N 2.373 122.522 120.570 -0.703 0.000 3.539 142 I HA 0.078 4.256 4.170 0.012 0.000 0.297 142 I C -0.133 175.530 176.117 -0.757 0.000 1.284 142 I CA 0.439 61.341 61.300 -0.663 0.000 1.355 142 I CB -0.416 37.160 38.000 -0.706 0.000 1.144 142 I HN 0.345 nan 8.210 nan 0.000 0.495 143 H N 0.544 119.453 119.070 -0.268 0.000 3.124 143 H HA 0.309 4.872 4.556 0.012 0.000 0.250 143 H C 0.201 175.012 175.328 -0.862 0.000 1.184 143 H CA -0.380 55.395 56.048 -0.455 0.000 1.013 143 H CB 0.333 29.921 29.762 -0.291 0.000 1.891 143 H HN 0.193 nan 8.280 nan 0.000 0.687 144 R N 3.053 123.321 120.500 -0.386 0.000 2.234 144 R HA 0.216 4.564 4.340 0.012 0.000 0.324 144 R C -2.482 173.740 176.300 -0.130 0.000 1.054 144 R CA -1.542 54.383 56.100 -0.293 0.000 0.912 144 R CB 0.880 31.060 30.300 -0.199 0.000 1.030 144 R HN 0.127 nan 8.270 nan 0.000 0.455 145 P HA 0.144 nan 4.420 nan 0.000 0.276 145 P C -0.346 176.954 177.300 -0.000 0.000 1.243 145 P CA -0.364 62.837 63.100 0.169 0.000 0.768 145 P CB 0.912 32.836 31.700 0.374 0.000 0.856 146 K N 1.751 122.017 120.400 -0.223 0.000 2.520 146 K HA 0.132 4.459 4.320 0.012 0.000 0.197 146 K C 1.194 177.775 176.600 -0.032 0.000 1.043 146 K CA 0.769 56.914 56.287 -0.237 0.000 0.944 146 K CB -0.394 31.838 32.500 -0.446 0.000 0.770 146 K HN 0.798 nan 8.250 nan 0.000 0.480 147 G N -1.000 107.883 108.800 0.139 0.000 2.411 147 G HA2 0.424 4.392 3.960 0.012 0.000 0.295 147 G HA3 0.424 4.392 3.960 0.012 0.000 0.295 147 G C -1.707 173.591 174.900 0.662 0.000 1.542 147 G CA -0.396 45.043 45.100 0.565 0.000 0.814 147 G HN 0.145 nan 8.290 nan 0.000 0.557 148 V N -1.429 118.850 119.914 0.609 0.000 3.078 148 V HA 0.918 5.046 4.120 0.012 0.000 0.311 148 V C -0.780 175.485 176.094 0.285 0.000 1.138 148 V CA -1.269 61.276 62.300 0.409 0.000 1.007 148 V CB 1.892 33.881 31.823 0.277 0.000 1.045 148 V HN 0.846 nan 8.190 nan 0.000 0.432 149 I N 3.037 123.709 120.570 0.169 0.000 2.545 149 I HA 0.554 4.731 4.170 0.012 0.000 0.292 149 I C -1.056 175.063 176.117 0.004 0.000 1.040 149 I CA -0.699 60.662 61.300 0.102 0.000 1.068 149 I CB 2.157 40.253 38.000 0.159 0.000 1.251 149 I HN 0.519 nan 8.210 nan 0.000 0.424 150 L N 5.525 126.695 121.223 -0.088 0.000 2.427 150 L HA 0.449 4.796 4.340 0.012 0.000 0.264 150 L C -0.996 175.524 176.870 -0.584 0.000 0.989 150 L CA -0.532 54.125 54.840 -0.304 0.000 0.865 150 L CB 1.464 43.316 42.059 -0.345 0.000 1.209 150 L HN 0.582 nan 8.230 nan 0.000 0.430 151 C N 2.688 121.466 119.300 -0.869 0.000 2.482 151 C HA 0.230 4.698 4.460 0.012 0.000 0.378 151 C C 0.496 174.249 174.990 -2.063 0.000 1.284 151 C CA -0.725 57.209 59.018 -1.806 0.000 1.826 151 C CB -1.398 25.382 27.740 -1.600 0.000 2.473 151 C HN 0.859 nan 8.230 nan 0.000 0.562 152 Y N 2.283 121.694 120.300 -1.481 0.000 2.980 152 Y HA -0.186 4.374 4.550 0.016 0.000 0.214 152 Y C -2.131 173.204 175.900 -0.942 0.000 1.147 152 Y CA -0.729 56.503 58.100 -1.447 0.000 0.827 152 Y CB -2.109 35.559 38.460 -1.320 0.000 1.149 152 Y HN 0.547 nan 8.280 nan 0.000 0.449 153 P HA 0.298 nan 4.420 nan 0.000 0.275 153 P C -0.193 176.960 177.300 -0.245 0.000 1.266 153 P CA -0.478 62.357 63.100 -0.442 0.000 0.793 153 P CB 2.001 33.437 31.700 -0.440 0.000 1.074 154 V N 1.413 121.256 119.914 -0.118 0.000 2.328 154 V HA 0.124 4.251 4.120 0.012 0.000 0.278 154 V C 1.459 177.672 176.094 0.198 0.000 1.021 154 V CA 0.054 62.381 62.300 0.045 0.000 0.838 154 V CB 0.448 32.276 31.823 0.008 0.000 0.999 154 V HN 0.593 nan 8.190 nan 0.000 0.447 155 T N 2.044 116.750 114.554 0.253 0.000 2.896 155 T HA 0.030 4.388 4.350 0.012 0.000 0.263 155 T C 0.749 175.707 174.700 0.431 0.000 1.050 155 T CA 1.124 63.425 62.100 0.335 0.000 1.140 155 T CB 0.175 69.234 68.868 0.319 0.000 0.877 155 T HN 0.609 nan 8.240 nan 0.000 0.457 156 S N -1.220 114.734 115.700 0.424 0.000 2.552 156 S HA 0.415 4.892 4.470 0.012 0.000 0.272 156 S C -0.930 173.700 174.600 0.050 0.000 1.150 156 S CA -0.802 57.360 58.200 -0.063 0.000 0.849 156 S CB 0.256 63.211 63.200 -0.408 0.000 1.113 156 S HN 0.277 nan 8.310 nan 0.000 0.458 157 F N 1.842 121.747 119.950 -0.075 0.000 2.772 157 F HA 0.093 4.627 4.527 0.012 0.000 0.302 157 F C 2.084 177.807 175.800 -0.128 0.000 1.225 157 F CA 0.403 58.356 58.000 -0.079 0.000 1.429 157 F CB -0.034 38.880 39.000 -0.143 0.000 1.104 157 F HN 0.705 nan 8.300 nan 0.000 0.550 158 T N -4.183 110.304 114.554 -0.112 0.000 3.043 158 T HA 0.201 4.558 4.350 0.012 0.000 0.272 158 T C 0.098 174.666 174.700 -0.220 0.000 0.990 158 T CA -0.151 61.809 62.100 -0.233 0.000 0.897 158 T CB -0.682 67.949 68.868 -0.394 0.000 1.111 158 T HN 0.119 nan 8.240 nan 0.000 0.529 159 F N 2.300 122.372 119.950 0.204 0.000 2.344 159 F HA 0.560 5.094 4.527 0.012 0.000 0.344 159 F C 1.659 177.597 175.800 0.231 0.000 1.140 159 F CA -0.547 57.592 58.000 0.232 0.000 1.256 159 F CB 0.569 39.744 39.000 0.292 0.000 1.573 159 F HN 0.294 nan 8.300 nan 0.000 0.547 160 G N 0.979 109.964 108.800 0.308 0.000 2.284 160 G HA2 -0.360 3.607 3.960 0.012 0.000 0.268 160 G HA3 -0.360 3.607 3.960 0.012 0.000 0.268 160 G C -0.328 174.751 174.900 0.297 0.000 0.980 160 G CA 0.488 45.734 45.100 0.244 0.000 0.631 160 G HN 0.582 nan 8.290 nan 0.000 0.548 161 W N 0.441 121.825 121.300 0.140 0.000 3.138 161 W HA 0.604 5.270 4.660 0.010 0.000 0.331 161 W C -2.614 173.964 176.519 0.098 0.000 1.166 161 W CA -2.447 54.956 57.345 0.096 0.000 1.212 161 W CB 1.450 30.959 29.460 0.082 0.000 1.399 161 W HN -0.046 nan 8.180 nan 0.000 0.514 162 P HA 0.043 nan 4.420 nan 0.000 0.264 162 P C 0.469 177.458 177.300 -0.519 0.000 1.193 162 P CA 0.699 62.929 63.100 -1.449 0.000 0.763 162 P CB 1.143 32.239 31.700 -1.007 0.000 0.810 163 S N 1.018 116.505 115.700 -0.354 0.000 2.372 163 S HA -0.159 4.318 4.470 0.012 0.000 0.227 163 S C 0.515 175.063 174.600 -0.086 0.000 1.044 163 S CA 1.600 59.758 58.200 -0.070 0.000 1.050 163 S CB -0.676 62.542 63.200 0.029 0.000 0.901 163 S HN 0.607 nan 8.310 nan 0.000 0.447 164 D N 0.349 120.673 120.400 -0.125 0.000 2.249 164 D HA 0.327 4.974 4.640 0.012 0.000 0.246 164 D C 1.028 177.262 176.300 -0.109 0.000 1.114 164 D CA -0.147 53.793 54.000 -0.100 0.000 0.854 164 D CB 0.866 41.608 40.800 -0.095 0.000 1.132 164 D HN 0.018 nan 8.370 nan 0.000 0.461 165 L N 0.680 121.856 121.223 -0.079 0.000 2.079 165 L HA -0.136 4.212 4.340 0.012 0.000 0.210 165 L C 0.622 177.447 176.870 -0.075 0.000 1.081 165 L CA 1.196 55.993 54.840 -0.071 0.000 0.752 165 L CB -0.041 41.986 42.059 -0.052 0.000 0.896 165 L HN 0.182 nan 8.230 nan 0.000 0.433 166 S N -1.526 114.127 115.700 -0.080 0.000 2.653 166 S HA 0.310 4.788 4.470 0.012 0.000 0.272 166 S C -0.211 174.321 174.600 -0.114 0.000 1.221 166 S CA -0.636 57.512 58.200 -0.087 0.000 1.149 166 S CB 0.996 64.141 63.200 -0.091 0.000 1.029 166 S HN 0.276 nan 8.310 nan 0.000 0.481 167 H N 2.293 121.207 119.070 -0.260 0.000 5.026 167 H HA 0.245 4.808 4.556 0.012 0.000 0.093 167 H C 0.147 175.300 175.328 -0.291 0.000 1.280 167 H CA 0.074 55.858 56.048 -0.440 0.000 0.638 167 H CB -0.631 28.569 29.762 -0.936 0.000 1.496 167 H HN 0.500 nan 8.280 nan 0.000 0.131 168 F N 1.937 122.095 119.950 0.347 0.000 2.773 168 F HA 0.131 4.664 4.527 0.011 0.000 0.299 168 F C 0.182 176.051 175.800 0.115 0.000 1.204 168 F CA -0.041 58.070 58.000 0.185 0.000 1.454 168 F CB -1.264 37.680 39.000 -0.093 0.000 1.117 168 F HN -0.011 nan 8.300 nan 0.000 0.590 169 N N 0.845 119.689 118.700 0.240 0.000 2.400 169 N HA 0.060 4.807 4.740 0.012 0.000 0.267 169 N C -0.667 174.982 175.510 0.231 0.000 1.208 169 N CA 0.126 53.256 53.050 0.133 0.000 0.951 169 N CB -0.177 38.312 38.487 0.003 0.000 1.227 169 N HN 0.022 nan 8.380 nan 0.000 0.488 170 F N 1.883 121.759 119.950 -0.123 0.000 2.942 170 F HA 0.271 4.805 4.527 0.012 0.000 0.324 170 F C 0.934 176.662 175.800 -0.120 0.000 1.265 170 F CA -0.449 57.483 58.000 -0.115 0.000 1.255 170 F CB -0.760 38.158 39.000 -0.138 0.000 1.048 170 F HN 0.401 nan 8.300 nan 0.000 0.512 171 E N -0.140 120.062 120.200 0.004 0.000 2.886 171 E HA -0.220 4.137 4.350 0.012 0.000 0.255 171 E C -0.323 176.283 176.600 0.009 0.000 1.343 171 E CA 0.849 57.244 56.400 -0.008 0.000 1.671 171 E CB -0.599 29.098 29.700 -0.004 0.000 2.005 171 E HN -0.004 nan 8.360 nan 0.000 0.564 172 I N 0.541 121.121 120.570 0.017 0.000 8.032 172 I HA -0.227 3.950 4.170 0.012 0.000 0.126 172 I C 1.197 177.340 176.117 0.044 0.000 1.845 172 I CA 1.355 62.680 61.300 0.043 0.000 2.048 172 I CB -1.531 36.515 38.000 0.077 0.000 3.748 172 I HN 0.615 nan 8.210 nan 0.000 0.173 173 E N 4.688 124.905 120.200 0.029 0.000 2.033 173 E HA -0.165 4.192 4.350 0.012 0.000 0.199 173 E C 1.135 177.738 176.600 0.005 0.000 1.011 173 E CA 1.917 58.326 56.400 0.014 0.000 0.815 173 E CB -0.108 29.597 29.700 0.009 0.000 0.755 173 E HN 0.819 nan 8.360 nan 0.000 0.451 174 N N 1.931 120.624 118.700 -0.012 0.000 2.360 174 N HA -0.150 4.598 4.740 0.012 0.000 0.292 174 N C 0.587 176.057 175.510 -0.067 0.000 1.330 174 N CA 0.392 53.410 53.050 -0.054 0.000 1.009 174 N CB 0.401 38.836 38.487 -0.086 0.000 1.419 174 N HN 0.297 nan 8.380 nan 0.000 0.487 175 I N 0.949 121.499 120.570 -0.033 0.000 3.265 175 I HA -0.086 4.091 4.170 0.012 0.000 0.282 175 I C 1.187 177.262 176.117 -0.071 0.000 1.207 175 I CA 0.127 61.436 61.300 0.015 0.000 1.449 175 I CB 0.251 38.276 38.000 0.042 0.000 1.121 175 I HN 0.290 nan 8.210 nan 0.000 0.442 176 S N 0.911 116.550 115.700 -0.101 0.000 2.442 176 S HA -0.193 4.285 4.470 0.012 0.000 0.236 176 S C 1.661 176.150 174.600 -0.184 0.000 1.007 176 S CA 1.355 59.477 58.200 -0.129 0.000 0.965 176 S CB -0.217 62.929 63.200 -0.090 0.000 0.773 176 S HN 0.482 nan 8.310 nan 0.000 0.504 177 E N 1.193 121.249 120.200 -0.240 0.000 2.150 177 E HA -0.085 4.272 4.350 0.012 0.000 0.193 177 E C 0.560 176.851 176.600 -0.516 0.000 0.985 177 E CA 1.110 57.304 56.400 -0.344 0.000 0.814 177 E CB -0.278 29.174 29.700 -0.413 0.000 0.752 177 E HN 0.706 nan 8.360 nan 0.000 0.466 178 Y N 0.060 120.133 120.300 -0.378 0.000 2.547 178 Y HA 0.135 4.693 4.550 0.013 0.000 0.325 178 Y C 0.074 175.534 175.900 -0.733 0.000 1.165 178 Y CA -0.445 57.264 58.100 -0.651 0.000 1.300 178 Y CB -0.194 37.914 38.460 -0.587 0.000 1.126 178 Y HN -0.021 nan 8.280 nan 0.000 0.513 179 N N 1.324 119.794 118.700 -0.384 0.000 2.707 179 N HA 0.109 4.857 4.740 0.012 0.000 0.235 179 N C 0.369 175.770 175.510 -0.182 0.000 1.028 179 N CA -0.537 52.361 53.050 -0.252 0.000 0.906 179 N CB 0.258 38.624 38.487 -0.201 0.000 1.131 179 N HN 0.252 nan 8.380 nan 0.000 0.509 180 I N 0.883 121.356 120.570 -0.162 0.000 3.369 180 I HA 0.092 4.269 4.170 0.012 0.000 0.288 180 I C 1.645 177.851 176.117 0.148 0.000 1.321 180 I CA 0.446 61.705 61.300 -0.068 0.000 1.358 180 I CB -0.838 37.093 38.000 -0.116 0.000 1.038 180 I HN 0.432 nan 8.210 nan 0.000 0.516 181 S N 1.175 116.976 115.700 0.168 0.000 2.336 181 S HA -0.139 4.339 4.470 0.012 0.000 0.216 181 S C 1.975 176.567 174.600 -0.012 0.000 1.032 181 S CA 1.213 59.510 58.200 0.161 0.000 0.973 181 S CB -0.193 63.163 63.200 0.260 0.000 0.888 181 S HN 0.528 nan 8.310 nan 0.000 0.455 182 E N 1.162 121.367 120.200 0.007 0.000 2.118 182 E HA -0.001 4.356 4.350 0.012 0.000 0.195 182 E C 1.388 177.970 176.600 -0.030 0.000 0.992 182 E CA 0.996 57.380 56.400 -0.027 0.000 0.804 182 E CB -0.184 29.511 29.700 -0.009 0.000 0.741 182 E HN 0.264 nan 8.360 nan 0.000 0.458 183 K N -0.215 120.197 120.400 0.018 0.000 2.773 183 K HA 0.057 4.384 4.320 0.012 0.000 0.222 183 K C -0.886 175.741 176.600 0.045 0.000 0.985 183 K CA 0.079 56.417 56.287 0.084 0.000 1.126 183 K CB -0.263 32.377 32.500 0.233 0.000 0.919 183 K HN -0.091 nan 8.250 nan 0.000 0.487 184 V N 0.767 120.634 119.914 -0.080 0.000 2.417 184 V HA 0.397 4.524 4.120 0.012 0.000 0.291 184 V C 0.239 176.196 176.094 -0.229 0.000 1.024 184 V CA -0.676 61.522 62.300 -0.170 0.000 0.861 184 V CB 1.557 33.155 31.823 -0.376 0.000 0.985 184 V HN 0.406 nan 8.190 nan 0.000 0.436 185 T N 0.532 115.060 114.554 -0.044 0.000 2.831 185 T HA 0.325 4.682 4.350 0.012 0.000 0.287 185 T C 1.024 175.838 174.700 0.190 0.000 1.070 185 T CA -0.031 62.181 62.100 0.187 0.000 1.010 185 T CB 1.615 70.568 68.868 0.142 0.000 1.264 185 T HN 0.288 nan 8.240 nan 0.000 0.532 186 S N 0.862 116.692 115.700 0.216 0.000 2.419 186 S HA -0.126 4.352 4.470 0.012 0.000 0.235 186 S C 2.200 176.848 174.600 0.079 0.000 1.019 186 S CA 1.583 59.856 58.200 0.122 0.000 0.982 186 S CB -0.712 62.521 63.200 0.054 0.000 0.789 186 S HN 0.924 nan 8.310 nan 0.000 0.490 187 S N 0.702 116.438 115.700 0.060 0.000 2.453 187 S HA 0.006 4.483 4.470 0.012 0.000 0.231 187 S C 0.860 175.482 174.600 0.038 0.000 1.005 187 S CA 0.247 58.466 58.200 0.032 0.000 0.949 187 S CB -0.759 62.444 63.200 0.006 0.000 0.774 187 S HN 0.286 nan 8.310 nan 0.000 0.510 188 T N 5.731 120.317 114.554 0.053 0.000 2.905 188 T HA 0.176 4.533 4.350 0.012 0.000 0.299 188 T C -2.146 172.617 174.700 0.105 0.000 1.024 188 T CA -0.580 61.560 62.100 0.068 0.000 1.151 188 T CB 0.454 69.355 68.868 0.055 0.000 0.987 188 T HN 0.393 nan 8.240 nan 0.000 0.535 189 P HA 0.239 nan 4.420 nan 0.000 0.272 189 P C -2.777 174.682 177.300 0.265 0.000 1.230 189 P CA -1.736 61.467 63.100 0.171 0.000 0.788 189 P CB -0.286 31.514 31.700 0.167 0.000 0.949 190 P HA 0.071 nan 4.420 nan 0.000 0.266 190 P C -0.060 177.645 177.300 0.676 0.000 1.195 190 P CA 0.711 64.106 63.100 0.491 0.000 0.768 190 P CB 0.088 32.056 31.700 0.447 0.000 0.838 191 T N -0.141 114.789 114.554 0.626 0.000 2.906 191 T HA 0.669 5.026 4.350 0.012 0.000 0.295 191 T C -1.450 173.284 174.700 0.058 0.000 1.075 191 T CA -0.766 61.558 62.100 0.373 0.000 1.005 191 T CB 1.057 70.069 68.868 0.240 0.000 1.136 191 T HN 0.137 nan 8.240 nan 0.000 0.498 192 F N 1.897 121.532 119.950 -0.524 0.000 2.460 192 F HA 0.761 5.295 4.527 0.012 0.000 0.341 192 F C -1.729 173.916 175.800 -0.258 0.000 1.130 192 F CA -1.248 56.346 58.000 -0.677 0.000 0.962 192 F CB 0.896 39.158 39.000 -1.229 0.000 1.171 192 F HN 0.543 nan 8.300 nan 0.000 0.436 193 I N 7.193 127.502 120.570 -0.435 0.000 2.498 193 I HA 0.410 4.587 4.170 0.012 0.000 0.290 193 I C -1.307 174.563 176.117 -0.412 0.000 1.032 193 I CA -0.663 60.444 61.300 -0.321 0.000 1.073 193 I CB 1.459 39.311 38.000 -0.246 0.000 1.251 193 I HN 0.586 nan 8.210 nan 0.000 0.426 194 W N 5.519 126.529 121.300 -0.483 0.000 2.962 194 W HA 0.756 5.422 4.660 0.010 0.000 0.341 194 W C -1.574 174.891 176.519 -0.089 0.000 1.155 194 W CA -0.937 56.138 57.345 -0.450 0.000 1.165 194 W CB 1.167 30.469 29.460 -0.263 0.000 1.435 194 W HN 0.653 nan 8.180 nan 0.000 0.546 195 H N 0.437 119.605 119.070 0.162 0.000 3.112 195 H HA 0.199 4.762 4.556 0.012 0.000 0.347 195 H C -0.795 174.766 175.328 0.388 0.000 1.188 195 H CA -0.430 55.728 56.048 0.183 0.000 1.240 195 H CB 2.187 32.085 29.762 0.226 0.000 1.920 195 H HN 0.512 nan 8.280 nan 0.000 0.535 196 T N 1.407 116.305 114.554 0.574 0.000 2.761 196 T HA 0.397 4.754 4.350 0.012 0.000 0.296 196 T C 0.892 175.667 174.700 0.125 0.000 0.934 196 T CA -0.353 61.985 62.100 0.397 0.000 1.091 196 T CB 1.231 70.277 68.868 0.297 0.000 0.896 196 T HN 0.614 nan 8.240 nan 0.000 0.515 197 A N 3.803 126.695 122.820 0.120 0.000 2.900 197 A HA 0.300 4.627 4.320 0.012 0.000 0.246 197 A C 1.207 178.784 177.584 -0.010 0.000 1.725 197 A CA -0.016 52.012 52.037 -0.014 0.000 1.400 197 A CB -0.888 18.119 19.000 0.012 0.000 0.973 197 A HN 0.993 nan 8.150 nan 0.000 0.635 198 D N -1.342 119.047 120.400 -0.019 0.000 2.649 198 D HA -0.095 4.552 4.640 0.012 0.000 0.507 198 D C -0.662 175.642 176.300 0.007 0.000 1.091 198 D CA -0.328 53.672 54.000 -0.001 0.000 1.076 198 D CB -1.031 39.784 40.800 0.025 0.000 1.647 198 D HN 0.226 nan 8.370 nan 0.000 0.356 199 D N 1.824 122.227 120.400 0.006 0.000 2.426 199 D HA -0.008 4.640 4.640 0.012 0.000 0.261 199 D C 0.985 177.329 176.300 0.072 0.000 1.245 199 D CA 0.425 54.462 54.000 0.061 0.000 0.917 199 D CB 1.350 42.262 40.800 0.186 0.000 1.123 199 D HN 0.034 nan 8.370 nan 0.000 0.508 200 E N 2.263 122.502 120.200 0.066 0.000 2.299 200 E HA 0.068 4.425 4.350 0.012 0.000 0.193 200 E C 1.977 178.623 176.600 0.077 0.000 0.998 200 E CA 0.846 57.285 56.400 0.065 0.000 0.851 200 E CB -0.135 29.597 29.700 0.053 0.000 0.795 200 E HN 0.658 nan 8.360 nan 0.000 0.492 201 G N -0.335 108.498 108.800 0.056 0.000 2.408 201 G HA2 -0.089 3.879 3.960 0.012 0.000 0.217 201 G HA3 -0.089 3.879 3.960 0.012 0.000 0.217 201 G C 0.175 175.107 174.900 0.053 0.000 1.150 201 G CA 0.885 45.954 45.100 -0.051 0.000 0.776 201 G HN 0.206 nan 8.290 nan 0.000 0.542 202 V N 0.858 120.859 119.914 0.145 0.000 2.610 202 V HA 0.515 4.642 4.120 0.012 0.000 0.298 202 V C -2.704 173.540 176.094 0.251 0.000 1.067 202 V CA -2.102 60.332 62.300 0.223 0.000 0.894 202 V CB 2.581 34.507 31.823 0.172 0.000 1.015 202 V HN -0.009 nan 8.190 nan 0.000 0.432 203 P HA 0.149 nan 4.420 nan 0.000 0.266 203 P C 0.966 178.255 177.300 -0.018 0.000 1.193 203 P CA -0.057 63.085 63.100 0.071 0.000 0.770 203 P CB 0.466 32.230 31.700 0.107 0.000 0.836 204 I N 0.745 121.124 120.570 -0.319 0.000 2.530 204 I HA -0.240 3.937 4.170 0.012 0.000 0.257 204 I C 2.025 178.017 176.117 -0.209 0.000 1.179 204 I CA 1.124 62.089 61.300 -0.557 0.000 1.440 204 I CB -1.953 35.706 38.000 -0.568 0.000 1.087 204 I HN 0.292 nan 8.210 nan 0.000 0.440 205 Y N 2.683 122.846 120.300 -0.227 0.000 2.096 205 Y HA -0.387 4.170 4.550 0.012 0.000 0.278 205 Y C 2.441 178.167 175.900 -0.290 0.000 1.192 205 Y CA 2.075 60.028 58.100 -0.244 0.000 1.143 205 Y CB -0.766 37.578 38.460 -0.192 0.000 0.963 205 Y HN 0.331 nan 8.280 nan 0.000 0.505 206 N N -0.541 118.075 118.700 -0.140 0.000 2.058 206 N HA -0.274 4.473 4.740 0.012 0.000 0.200 206 N C 1.902 177.300 175.510 -0.186 0.000 1.033 206 N CA 2.446 55.386 53.050 -0.183 0.000 0.880 206 N CB -0.566 37.978 38.487 0.094 0.000 1.069 206 N HN 0.344 nan 8.380 nan 0.000 0.461 207 S N 1.194 116.893 115.700 -0.001 0.000 2.383 207 S HA -0.013 4.464 4.470 0.012 0.000 0.227 207 S C 2.148 176.749 174.600 0.003 0.000 1.026 207 S CA 0.438 58.669 58.200 0.052 0.000 0.981 207 S CB -0.255 63.133 63.200 0.314 0.000 0.818 207 S HN 0.218 nan 8.310 nan 0.000 0.472 208 L N 1.575 122.674 121.223 -0.208 0.000 1.944 208 L HA -0.187 4.161 4.340 0.012 0.000 0.218 208 L C 2.785 179.448 176.870 -0.345 0.000 1.075 208 L CA 1.476 56.116 54.840 -0.333 0.000 0.767 208 L CB -0.388 41.407 42.059 -0.440 0.000 0.890 208 L HN 0.170 nan 8.230 nan 0.000 0.434 209 K N -0.639 119.368 120.400 -0.656 0.000 2.113 209 K HA -0.278 4.049 4.320 0.012 0.000 0.208 209 K C 2.110 178.486 176.600 -0.374 0.000 1.047 209 K CA 1.801 57.684 56.287 -0.674 0.000 0.928 209 K CB -0.625 31.143 32.500 -1.221 0.000 0.716 209 K HN 0.298 nan 8.250 nan 0.000 0.446 210 Y N 0.791 120.836 120.300 -0.425 0.000 2.165 210 Y HA -0.322 4.236 4.550 0.012 0.000 0.286 210 Y C 2.564 178.269 175.900 -0.326 0.000 1.155 210 Y CA 1.909 59.826 58.100 -0.305 0.000 1.164 210 Y CB -0.464 37.847 38.460 -0.249 0.000 0.978 210 Y HN 0.128 nan 8.280 nan 0.000 0.513 211 C N 0.089 119.271 119.300 -0.196 0.000 2.432 211 C HA -0.200 4.268 4.460 0.012 0.000 0.277 211 C C 2.571 177.385 174.990 -0.293 0.000 1.249 211 C CA 1.502 60.278 59.018 -0.404 0.000 1.725 211 C CB -1.294 26.374 27.740 -0.120 0.000 2.028 211 C HN 0.764 nan 8.230 nan 0.000 0.477 212 D N 0.685 120.982 120.400 -0.171 0.000 2.108 212 D HA -0.217 4.431 4.640 0.012 0.000 0.190 212 D C 1.968 178.180 176.300 -0.147 0.000 0.995 212 D CA 1.480 55.417 54.000 -0.104 0.000 0.834 212 D CB -0.324 40.410 40.800 -0.111 0.000 0.967 212 D HN 0.165 nan 8.370 nan 0.000 0.446 213 R N -0.941 119.413 120.500 -0.244 0.000 2.526 213 R HA 0.186 4.533 4.340 0.012 0.000 0.223 213 R C 0.720 176.738 176.300 -0.470 0.000 1.250 213 R CA 0.208 56.126 56.100 -0.303 0.000 1.227 213 R CB -0.663 29.451 30.300 -0.311 0.000 1.109 213 R HN 0.404 nan 8.270 nan 0.000 0.499 214 L N -2.327 118.664 121.223 -0.387 0.000 3.066 214 L HA 0.212 4.559 4.340 0.012 0.000 0.272 214 L C 1.504 178.320 176.870 -0.090 0.000 1.101 214 L CA 0.866 55.459 54.840 -0.411 0.000 1.022 214 L CB -0.003 41.629 42.059 -0.711 0.000 1.600 214 L HN 0.164 nan 8.230 nan 0.000 0.559 215 S N -1.072 114.648 115.700 0.033 0.000 2.388 215 S HA -0.038 4.439 4.470 0.012 0.000 0.223 215 S C 1.812 176.509 174.600 0.162 0.000 1.034 215 S CA 0.302 58.649 58.200 0.245 0.000 0.963 215 S CB -0.291 63.089 63.200 0.299 0.000 0.827 215 S HN 0.193 nan 8.310 nan 0.000 0.481 216 K N 1.025 121.503 120.400 0.131 0.000 2.286 216 K HA -0.064 4.264 4.320 0.012 0.000 0.203 216 K C 0.591 177.314 176.600 0.205 0.000 1.045 216 K CA 1.112 57.492 56.287 0.155 0.000 0.935 216 K CB -0.590 32.009 32.500 0.165 0.000 0.737 216 K HN 0.597 nan 8.250 nan 0.000 0.460 217 H N 0.946 120.016 119.070 -0.001 0.000 2.524 217 H HA 0.175 4.738 4.556 0.013 0.000 0.299 217 H C -0.231 175.115 175.328 0.031 0.000 1.074 217 H CA -0.196 55.853 56.048 0.002 0.000 1.115 217 H CB -0.158 29.591 29.762 -0.022 0.000 1.522 217 H HN 0.118 nan 8.280 nan 0.000 0.543 218 Q N -0.468 119.415 119.800 0.139 0.000 2.411 218 Q HA -0.155 4.192 4.340 0.012 0.000 0.305 218 Q C -0.627 175.459 176.000 0.144 0.000 1.273 218 Q CA 0.397 56.269 55.803 0.116 0.000 0.895 218 Q CB -1.843 26.933 28.738 0.064 0.000 1.198 218 Q HN 0.186 nan 8.270 nan 0.000 0.470 219 V N 2.062 122.094 119.914 0.197 0.000 2.385 219 V HA 0.262 4.389 4.120 0.012 0.000 0.269 219 V C -1.261 175.030 176.094 0.328 0.000 1.043 219 V CA -1.406 61.028 62.300 0.222 0.000 0.906 219 V CB 0.873 32.805 31.823 0.182 0.000 0.995 219 V HN 0.154 nan 8.190 nan 0.000 0.467 220 P HA 0.232 nan 4.420 nan 0.000 0.266 220 P C -0.920 176.641 177.300 0.435 0.000 1.215 220 P CA 0.338 63.590 63.100 0.252 0.000 0.763 220 P CB 0.349 32.158 31.700 0.182 0.000 0.806 221 F N -0.184 119.901 119.950 0.224 0.000 2.779 221 F HA 0.709 5.243 4.527 0.012 0.000 0.316 221 F C -1.665 174.223 175.800 0.146 0.000 1.164 221 F CA -1.339 56.809 58.000 0.248 0.000 0.924 221 F CB 1.719 40.798 39.000 0.131 0.000 1.348 221 F HN 0.284 nan 8.300 nan 0.000 0.467 222 E N 1.277 121.571 120.200 0.156 0.000 2.292 222 E HA 0.757 5.114 4.350 0.012 0.000 0.272 222 E C -1.816 174.552 176.600 -0.387 0.000 0.881 222 E CA -1.161 55.112 56.400 -0.212 0.000 0.754 222 E CB 2.268 31.936 29.700 -0.053 0.000 1.201 222 E HN 1.104 nan 8.360 nan 0.000 0.425 223 A N 3.773 126.240 122.820 -0.588 0.000 2.454 223 A HA 0.718 5.045 4.320 0.012 0.000 0.302 223 A C -1.516 175.337 177.584 -1.219 0.000 1.079 223 A CA -0.609 50.972 52.037 -0.759 0.000 0.731 223 A CB 1.404 20.231 19.000 -0.290 0.000 1.299 223 A HN 0.681 nan 8.150 nan 0.000 0.413 224 H N 0.068 118.550 119.070 -0.980 0.000 2.954 224 H HA 0.486 5.050 4.556 0.012 0.000 0.361 224 H C -1.960 172.687 175.328 -1.135 0.000 1.122 224 H CA -0.393 55.168 56.048 -0.812 0.000 1.217 224 H CB 1.576 31.041 29.762 -0.495 0.000 1.776 224 H HN 0.555 nan 8.280 nan 0.000 0.533 225 F N 2.817 122.622 119.950 -0.242 0.000 2.612 225 F HA 0.289 4.823 4.527 0.011 0.000 0.332 225 F C -0.395 175.291 175.800 -0.189 0.000 1.167 225 F CA -0.803 57.077 58.000 -0.201 0.000 0.970 225 F CB 0.983 39.942 39.000 -0.069 0.000 1.234 225 F HN 0.257 nan 8.300 nan 0.000 0.453 226 F N 1.605 121.789 119.950 0.391 0.000 2.410 226 F HA 0.205 4.739 4.527 0.012 0.000 0.334 226 F C 1.686 177.607 175.800 0.203 0.000 1.134 226 F CA -0.490 57.674 58.000 0.274 0.000 1.227 226 F CB 0.625 39.785 39.000 0.267 0.000 1.194 226 F HN 0.578 nan 8.300 nan 0.000 0.571 227 E N 0.603 121.013 120.200 0.350 0.000 2.013 227 E HA -0.173 4.184 4.350 0.012 0.000 0.202 227 E C 0.432 177.134 176.600 0.170 0.000 1.018 227 E CA 1.434 57.958 56.400 0.207 0.000 0.834 227 E CB 0.089 29.886 29.700 0.163 0.000 0.770 227 E HN 0.491 nan 8.360 nan 0.000 0.459 228 S N -1.879 113.919 115.700 0.163 0.000 2.671 228 S HA 0.700 5.178 4.470 0.012 0.000 0.299 228 S C -1.026 173.636 174.600 0.104 0.000 1.116 228 S CA -0.073 58.192 58.200 0.108 0.000 0.912 228 S CB 2.053 65.292 63.200 0.065 0.000 1.130 228 S HN 0.499 nan 8.310 nan 0.000 0.501 229 G N 2.577 111.403 108.800 0.043 0.000 2.220 229 G HA2 0.223 4.191 3.960 0.012 0.000 0.232 229 G HA3 0.223 4.191 3.960 0.012 0.000 0.232 229 G C -3.532 171.311 174.900 -0.096 0.000 1.680 229 G CA -0.753 44.334 45.100 -0.022 0.000 0.922 229 G HN 0.534 nan 8.290 nan 0.000 0.723 230 P HA 0.117 nan 4.420 nan 0.000 0.272 230 P C -0.195 176.903 177.300 -0.335 0.000 1.240 230 P CA -0.253 62.674 63.100 -0.289 0.000 0.791 230 P CB 0.686 32.074 31.700 -0.520 0.000 0.978 231 H N 0.554 119.447 119.070 -0.295 0.000 2.815 231 H HA 0.128 4.691 4.556 0.011 0.000 0.350 231 H C 1.391 176.471 175.328 -0.414 0.000 1.080 231 H CA 1.861 57.675 56.048 -0.390 0.000 1.433 231 H CB -0.056 29.582 29.762 -0.206 0.000 1.432 231 H HN 0.825 nan 8.280 nan 0.000 0.592 232 G N 3.701 111.819 108.800 -1.138 0.000 2.159 232 G HA2 -0.340 3.627 3.960 0.012 0.000 0.256 232 G HA3 -0.340 3.627 3.960 0.012 0.000 0.256 232 G C 1.288 176.057 174.900 -0.217 0.000 0.977 232 G CA 0.583 45.385 45.100 -0.497 0.000 0.652 232 G HN 0.693 nan 8.290 nan 0.000 0.531 233 V N 0.096 119.761 119.914 -0.416 0.000 2.511 233 V HA -0.087 4.040 4.120 0.012 0.000 0.257 233 V C 2.232 178.482 176.094 0.259 0.000 1.088 233 V CA 3.324 65.584 62.300 -0.067 0.000 1.098 233 V CB -0.372 31.442 31.823 -0.015 0.000 0.674 233 V HN 2.341 nan 8.190 nan 0.000 0.470 234 S N -1.312 114.660 115.700 0.453 0.000 4.139 234 S HA -0.365 4.112 4.470 0.012 0.000 0.603 234 S C 0.868 175.924 174.600 0.759 0.000 1.897 234 S CA 2.070 60.626 58.200 0.594 0.000 4.241 234 S CB -1.666 61.756 63.200 0.370 0.000 0.221 234 S HN 0.591 nan 8.310 nan 0.000 0.488 235 L N 2.365 123.873 121.223 0.474 0.000 2.492 235 L HA 0.382 4.729 4.340 0.012 0.000 0.223 235 L C 1.925 178.941 176.870 0.242 0.000 1.132 235 L CA 0.873 55.913 54.840 0.334 0.000 0.850 235 L CB -0.477 41.654 42.059 0.120 0.000 0.966 235 L HN 1.175 nan 8.230 nan 0.000 0.454 236 A N -0.139 122.803 122.820 0.203 0.000 2.945 236 A HA -0.298 4.029 4.320 0.012 0.000 0.263 236 A C 0.441 177.986 177.584 -0.066 0.000 1.293 236 A CA 1.185 53.271 52.037 0.082 0.000 0.944 236 A CB -2.461 16.581 19.000 0.070 0.000 1.093 236 A HN 0.626 nan 8.150 nan 0.000 0.786 237 N N -1.534 117.092 118.700 -0.123 0.000 2.477 237 N HA 0.456 5.203 4.740 0.012 0.000 0.284 237 N C 1.239 176.668 175.510 -0.134 0.000 1.182 237 N CA -0.353 52.534 53.050 -0.273 0.000 0.949 237 N CB 0.578 38.828 38.487 -0.395 0.000 1.204 237 N HN 0.475 nan 8.380 nan 0.000 0.526 238 R N -0.323 120.091 120.500 -0.144 0.000 2.377 238 R HA -0.010 4.337 4.340 0.012 0.000 0.207 238 R C 0.686 176.946 176.300 -0.067 0.000 1.075 238 R CA 1.041 57.090 56.100 -0.085 0.000 1.035 238 R CB -0.370 29.879 30.300 -0.086 0.000 0.857 238 R HN 0.381 nan 8.270 nan 0.000 0.475 239 T N 0.189 114.697 114.554 -0.077 0.000 3.009 239 T HA -0.032 4.325 4.350 0.012 0.000 0.258 239 T C 0.792 175.483 174.700 -0.014 0.000 1.063 239 T CA 1.293 63.362 62.100 -0.052 0.000 1.139 239 T CB 0.342 69.169 68.868 -0.067 0.000 0.890 239 T HN 0.538 nan 8.240 nan 0.000 0.471 240 T N 0.147 114.707 114.554 0.010 0.000 3.241 240 T HA 0.781 5.138 4.350 0.012 0.000 0.387 240 T C -0.668 174.092 174.700 0.101 0.000 1.451 240 T CA -0.747 61.392 62.100 0.065 0.000 1.363 240 T CB 0.642 69.580 68.868 0.117 0.000 1.074 240 T HN 0.257 nan 8.240 nan 0.000 0.598 241 A N 4.073 126.935 122.820 0.071 0.000 2.528 241 A HA 0.629 4.957 4.320 0.012 0.000 0.306 241 A C -2.169 175.409 177.584 -0.010 0.000 1.042 241 A CA -1.055 51.046 52.037 0.105 0.000 0.950 241 A CB 0.831 19.910 19.000 0.131 0.000 1.374 241 A HN 0.401 nan 8.150 nan 0.000 0.387 242 P HA -0.057 nan 4.420 nan 0.000 0.213 242 P C 0.949 178.166 177.300 -0.138 0.000 1.170 242 P CA 1.981 64.962 63.100 -0.199 0.000 0.893 242 P CB 0.103 31.576 31.700 -0.380 0.000 0.784 243 S N -1.199 114.413 115.700 -0.147 0.000 2.713 243 S HA 0.246 4.723 4.470 0.012 0.000 0.296 243 S C 1.029 175.655 174.600 0.043 0.000 1.114 243 S CA -0.629 57.548 58.200 -0.038 0.000 0.997 243 S CB 0.677 63.861 63.200 -0.026 0.000 1.249 243 S HN -0.111 nan 8.310 nan 0.000 0.534 244 D N 0.820 121.249 120.400 0.049 0.000 2.149 244 D HA 0.045 4.692 4.640 0.012 0.000 0.201 244 D C 2.108 178.461 176.300 0.087 0.000 0.972 244 D CA 1.430 55.461 54.000 0.051 0.000 0.835 244 D CB -0.661 40.156 40.800 0.028 0.000 0.966 244 D HN 0.644 nan 8.370 nan 0.000 0.476 245 A N 0.172 123.072 122.820 0.132 0.000 2.070 245 A HA -0.176 4.151 4.320 0.012 0.000 0.220 245 A C 1.595 179.268 177.584 0.148 0.000 1.159 245 A CA 0.898 53.017 52.037 0.136 0.000 0.656 245 A CB -0.888 18.208 19.000 0.161 0.000 0.800 245 A HN 0.305 nan 8.150 nan 0.000 0.453 246 Y N -2.242 118.059 120.300 0.002 0.000 2.471 246 Y HA 0.122 4.676 4.550 0.006 0.000 0.286 246 Y C 0.942 176.842 175.900 -0.001 0.000 1.188 246 Y CA -0.217 57.887 58.100 0.006 0.000 1.286 246 Y CB 0.297 38.761 38.460 0.008 0.000 1.072 246 Y HN 0.304 nan 8.280 nan 0.000 0.517 247 C N 2.577 121.936 119.300 0.099 0.000 2.317 247 C HA 0.546 5.013 4.460 0.012 0.000 0.306 247 C C -0.568 174.412 174.990 -0.018 0.000 1.087 247 C CA -0.949 58.082 59.018 0.022 0.000 1.529 247 C CB -1.745 25.997 27.740 0.003 0.000 1.880 247 C HN 0.243 nan 8.230 nan 0.000 0.417 248 L N 8.648 129.849 121.223 -0.037 0.000 2.316 248 L HA 0.419 4.767 4.340 0.012 0.000 0.280 248 L C -1.239 175.573 176.870 -0.097 0.000 1.006 248 L CA -1.469 53.332 54.840 -0.064 0.000 0.836 248 L CB 2.037 44.054 42.059 -0.070 0.000 1.221 248 L HN 0.432 nan 8.230 nan 0.000 0.418 249 P HA -0.179 nan 4.420 nan 0.000 0.216 249 P C 1.570 178.787 177.300 -0.139 0.000 1.153 249 P CA 1.122 64.161 63.100 -0.101 0.000 0.848 249 P CB 0.468 32.117 31.700 -0.083 0.000 0.787 250 S N -0.524 115.086 115.700 -0.150 0.000 2.368 250 S HA -0.095 4.383 4.470 0.012 0.000 0.225 250 S C 2.015 176.332 174.600 -0.471 0.000 1.030 250 S CA 1.419 59.501 58.200 -0.197 0.000 0.999 250 S CB -1.023 62.123 63.200 -0.091 0.000 0.844 250 S HN -0.085 nan 8.310 nan 0.000 0.459 251 V N 1.337 120.906 119.914 -0.575 0.000 2.453 251 V HA -0.088 4.039 4.120 0.012 0.000 0.247 251 V C 2.329 178.017 176.094 -0.677 0.000 1.048 251 V CA 2.091 63.764 62.300 -1.044 0.000 1.049 251 V CB -1.105 30.416 31.823 -0.503 0.000 0.672 251 V HN 0.718 nan 8.190 nan 0.000 0.457 252 H N 1.123 119.904 119.070 -0.482 0.000 2.492 252 H HA -0.160 4.404 4.556 0.012 0.000 0.296 252 H C 2.283 177.176 175.328 -0.724 0.000 1.095 252 H CA 1.639 57.396 56.048 -0.486 0.000 1.281 252 H CB -0.207 29.332 29.762 -0.371 0.000 1.374 252 H HN 0.322 nan 8.280 nan 0.000 0.545 253 R N -0.008 119.978 120.500 -0.857 0.000 2.200 253 R HA -0.164 4.183 4.340 0.012 0.000 0.234 253 R C 2.302 177.708 176.300 -1.490 0.000 1.127 253 R CA 1.326 56.682 56.100 -1.239 0.000 0.989 253 R CB -0.529 29.049 30.300 -1.203 0.000 0.869 253 R HN 0.677 nan 8.270 nan 0.000 0.459 254 W N 0.171 120.835 121.300 -1.061 0.000 2.338 254 W HA -0.150 4.516 4.660 0.011 0.000 0.304 254 W C 1.477 177.615 176.519 -0.635 0.000 1.212 254 W CA 0.754 57.629 57.345 -0.784 0.000 1.264 254 W CB -1.150 27.670 29.460 -1.067 0.000 1.142 254 W HN -0.055 nan 8.180 nan 0.000 0.512 255 V N 1.504 120.191 119.914 -2.045 0.000 2.688 255 V HA -0.273 3.854 4.120 0.012 0.000 0.256 255 V C 2.669 178.129 176.094 -1.058 0.000 1.084 255 V CA 2.778 63.898 62.300 -1.968 0.000 1.103 255 V CB -0.568 30.148 31.823 -1.844 0.000 0.688 255 V HN 0.352 nan 8.190 nan 0.000 0.480 256 S N -1.690 113.462 115.700 -0.914 0.000 2.404 256 S HA -0.086 4.392 4.470 0.012 0.000 0.223 256 S C 1.508 176.045 174.600 -0.104 0.000 1.040 256 S CA 1.037 58.919 58.200 -0.530 0.000 0.957 256 S CB -0.348 62.494 63.200 -0.597 0.000 0.826 256 S HN 0.799 nan 8.310 nan 0.000 0.491 257 W N 1.692 122.871 121.300 -0.202 0.000 2.333 257 W HA -0.164 4.503 4.660 0.012 0.000 0.316 257 W C 2.763 179.207 176.519 -0.126 0.000 1.215 257 W CA 0.374 57.712 57.345 -0.010 0.000 1.278 257 W CB -0.481 29.075 29.460 0.160 0.000 1.154 257 W HN 0.351 nan 8.180 nan 0.000 0.486 258 A N 0.534 123.237 122.820 -0.194 0.000 1.892 258 A HA -0.266 4.061 4.320 0.012 0.000 0.218 258 A C 1.945 179.422 177.584 -0.179 0.000 1.188 258 A CA 2.466 54.106 52.037 -0.662 0.000 0.631 258 A CB -1.235 17.539 19.000 -0.376 0.000 0.822 258 A HN 0.243 nan 8.150 nan 0.000 0.447 259 S N 0.268 115.872 115.700 -0.160 0.000 2.359 259 S HA -0.222 4.255 4.470 0.012 0.000 0.223 259 S C 1.644 176.280 174.600 0.060 0.000 1.039 259 S CA 1.841 60.007 58.200 -0.057 0.000 1.042 259 S CB -0.633 62.499 63.200 -0.113 0.000 0.915 259 S HN 0.685 nan 8.310 nan 0.000 0.439 260 D N -0.057 120.399 120.400 0.094 0.000 2.123 260 D HA -0.116 4.531 4.640 0.012 0.000 0.196 260 D C 1.362 177.767 176.300 0.175 0.000 0.992 260 D CA 0.917 54.996 54.000 0.132 0.000 0.833 260 D CB -0.299 40.598 40.800 0.161 0.000 0.954 260 D HN 0.557 nan 8.370 nan 0.000 0.455 261 W N 1.319 122.626 121.300 0.012 0.000 2.332 261 W HA -0.202 4.466 4.660 0.014 0.000 0.321 261 W C 1.915 178.444 176.519 0.015 0.000 1.219 261 W CA 1.462 58.835 57.345 0.047 0.000 1.277 261 W CB -0.643 28.838 29.460 0.035 0.000 1.161 261 W HN -0.053 nan 8.180 nan 0.000 0.476 262 L N 0.542 121.870 121.223 0.176 0.000 1.951 262 L HA -0.342 4.005 4.340 0.012 0.000 0.222 262 L C 2.599 179.377 176.870 -0.153 0.000 1.078 262 L CA 2.321 57.071 54.840 -0.149 0.000 0.778 262 L CB -1.182 40.801 42.059 -0.125 0.000 0.893 262 L HN 0.073 nan 8.230 nan 0.000 0.436 263 E N -0.663 119.549 120.200 0.019 0.000 2.160 263 E HA -0.287 4.071 4.350 0.012 0.000 0.195 263 E C 2.269 178.857 176.600 -0.021 0.000 0.991 263 E CA 1.019 57.438 56.400 0.032 0.000 0.810 263 E CB -0.177 29.562 29.700 0.065 0.000 0.742 263 E HN 0.332 nan 8.360 nan 0.000 0.466 264 R N 0.605 121.069 120.500 -0.060 0.000 2.120 264 R HA -0.156 4.191 4.340 0.012 0.000 0.234 264 R C 2.244 178.466 176.300 -0.131 0.000 1.123 264 R CA 1.143 57.196 56.100 -0.078 0.000 0.975 264 R CB 0.173 30.429 30.300 -0.074 0.000 0.866 264 R HN 0.135 nan 8.270 nan 0.000 0.446 265 Q N 0.096 119.753 119.800 -0.239 0.000 2.083 265 Q HA -0.118 4.230 4.340 0.012 0.000 0.198 265 Q C 2.148 178.154 176.000 0.010 0.000 0.969 265 Q CA 0.985 56.681 55.803 -0.179 0.000 0.838 265 Q CB -0.139 28.422 28.738 -0.294 0.000 0.900 265 Q HN 0.280 nan 8.270 nan 0.000 0.436 266 I N 1.336 121.946 120.570 0.066 0.000 2.091 266 I HA -0.296 3.882 4.170 0.012 0.000 0.239 266 I C 2.367 178.524 176.117 0.067 0.000 1.061 266 I CA 1.446 62.825 61.300 0.132 0.000 1.317 266 I CB -0.484 37.590 38.000 0.123 0.000 1.031 266 I HN 0.046 nan 8.210 nan 0.000 0.401 267 K N 0.704 121.124 120.400 0.034 0.000 2.074 267 K HA -0.134 4.193 4.320 0.012 0.000 0.209 267 K C 0.990 177.599 176.600 0.016 0.000 1.048 267 K CA 1.230 57.530 56.287 0.022 0.000 0.926 267 K CB -0.345 32.162 32.500 0.011 0.000 0.713 267 K HN 0.236 nan 8.250 nan 0.000 0.444 268 N N 0.984 119.687 118.700 0.005 0.000 2.926 268 N HA -0.003 4.745 4.740 0.012 0.000 0.284 268 N C -0.572 174.945 175.510 0.012 0.000 1.303 268 N CA 0.375 53.425 53.050 0.001 0.000 1.062 268 N CB -0.061 38.415 38.487 -0.018 0.000 1.389 268 N HN 0.033 nan 8.380 nan 0.000 0.538 269 L N -0.817 120.418 121.223 0.019 0.000 2.833 269 L HA 0.351 4.698 4.340 0.012 0.000 0.241 269 L C 0.700 177.578 176.870 0.013 0.000 1.584 269 L CA -0.567 54.284 54.840 0.020 0.000 1.637 269 L CB 0.455 42.534 42.059 0.034 0.000 1.875 269 L HN -0.079 nan 8.230 nan 0.000 0.540 270 E N 0.000 120.207 120.200 0.012 0.000 2.725 270 E HA 0.000 4.357 4.350 0.012 0.000 0.291 270 E CA 0.000 56.404 56.400 0.007 0.000 0.976 270 E CB 0.000 29.702 29.700 0.003 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440