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 1h5r_1_D DATA FIRST_RESID 2 DATA SEQUENCE KMRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VQPSPDGLAQ AFIIGEEFIG DATA SEQUENCE GDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DKNGTAISLE EKPLEPKSNY AVTGLYFYDN DVVQMAKNLK PSARGELEIT DATA SEQUENCE DINRIYLEQG RLSVAMMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK GFIDVEQVRK LAVPLIKNNY GQYLYKMTKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.568 176.600 -0.054 0.000 0.988 2 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 2 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 3 M N -0.566 119.004 119.600 -0.050 0.000 2.117 3 M HA 0.045 4.526 4.480 0.001 0.000 0.262 3 M C 1.061 177.343 176.300 -0.032 0.000 1.065 3 M CA 1.213 56.490 55.300 -0.038 0.000 1.114 3 M CB -0.297 32.284 32.600 -0.032 0.000 1.361 3 M HN 0.002 nan 8.290 nan 0.000 0.408 4 R N 2.449 122.943 120.500 -0.009 0.000 2.582 4 R HA 0.346 4.687 4.340 0.001 0.000 0.271 4 R C -0.772 175.553 176.300 0.043 0.000 1.078 4 R CA 0.195 56.306 56.100 0.019 0.000 1.127 4 R CB 0.563 30.892 30.300 0.049 0.000 1.038 4 R HN 0.364 nan 8.270 nan 0.000 0.500 5 K N 0.314 120.751 120.400 0.063 0.000 2.375 5 K HA 0.607 4.928 4.320 0.001 0.000 0.249 5 K C -0.491 176.235 176.600 0.210 0.000 0.942 5 K CA -0.851 55.511 56.287 0.125 0.000 0.806 5 K CB 2.350 34.803 32.500 -0.078 0.000 1.227 5 K HN 0.771 nan 8.250 nan 0.000 0.430 6 G N 1.503 110.493 108.800 0.318 0.000 2.696 6 G HA2 0.659 4.619 3.960 0.001 0.000 0.295 6 G HA3 0.659 4.619 3.960 0.001 0.000 0.295 6 G C -1.355 173.640 174.900 0.158 0.000 1.398 6 G CA -0.615 44.604 45.100 0.198 0.000 0.920 6 G HN 0.439 nan 8.290 nan 0.000 0.492 7 I N 1.010 121.619 120.570 0.065 0.000 2.498 7 I HA 0.406 4.576 4.170 0.001 0.000 0.290 7 I C -0.576 175.491 176.117 -0.083 0.000 1.032 7 I CA -0.753 60.496 61.300 -0.085 0.000 1.073 7 I CB 2.349 40.303 38.000 -0.077 0.000 1.251 7 I HN 0.207 nan 8.210 nan 0.000 0.426 8 I N 6.370 126.859 120.570 -0.135 0.000 2.321 8 I HA 0.229 4.399 4.170 0.001 0.000 0.291 8 I C -0.566 175.471 176.117 -0.134 0.000 0.998 8 I CA -0.728 60.516 61.300 -0.095 0.000 1.227 8 I CB 1.618 39.558 38.000 -0.100 0.000 1.368 8 I HN 0.310 nan 8.210 nan 0.000 0.466 9 L N 7.532 128.706 121.223 -0.083 0.000 2.261 9 L HA 0.518 4.858 4.340 0.001 0.000 0.289 9 L C 0.398 177.227 176.870 -0.067 0.000 1.059 9 L CA 0.253 55.040 54.840 -0.090 0.000 0.816 9 L CB 0.838 42.858 42.059 -0.065 0.000 1.191 9 L HN 0.703 nan 8.230 nan 0.000 0.431 10 A N 4.045 126.795 122.820 -0.117 0.000 2.959 10 A HA 0.733 5.053 4.320 0.001 0.000 0.280 10 A C 0.395 177.971 177.584 -0.013 0.000 0.953 10 A CA 0.178 52.147 52.037 -0.113 0.000 1.047 10 A CB -0.269 18.491 19.000 -0.401 0.000 1.147 10 A HN 0.789 nan 8.150 nan 0.000 0.489 11 G N -0.559 108.253 108.800 0.019 0.000 3.341 11 G HA2 0.783 4.743 3.960 0.001 0.000 0.177 11 G HA3 0.783 4.743 3.960 0.001 0.000 0.177 11 G C 0.498 175.435 174.900 0.062 0.000 1.236 11 G CA -0.288 44.849 45.100 0.062 0.000 0.888 11 G HN 1.821 nan 8.290 nan 0.000 0.644 12 G N -1.792 107.036 108.800 0.047 0.000 2.541 12 G HA2 0.301 4.262 3.960 0.001 0.000 0.686 12 G HA3 0.301 4.262 3.960 0.001 0.000 0.686 12 G C 0.838 175.764 174.900 0.044 0.000 1.286 12 G CA 0.650 45.775 45.100 0.042 0.000 0.894 12 G HN 1.713 nan 8.290 nan 0.000 0.575 13 S N -0.896 114.826 115.700 0.036 0.000 2.470 13 S HA 0.364 4.834 4.470 0.001 0.000 0.225 13 S C 2.362 176.991 174.600 0.048 0.000 1.006 13 S CA 1.494 59.715 58.200 0.035 0.000 0.934 13 S CB 0.050 63.264 63.200 0.023 0.000 0.778 13 S HN 2.875 nan 8.310 nan 0.000 0.517 14 G N 0.749 109.579 108.800 0.049 0.000 2.203 14 G HA2 -0.306 3.655 3.960 0.001 0.000 0.263 14 G HA3 -0.306 3.655 3.960 0.001 0.000 0.263 14 G C 0.637 175.585 174.900 0.080 0.000 1.012 14 G CA 0.852 45.989 45.100 0.062 0.000 0.749 14 G HN 0.522 nan 8.290 nan 0.000 0.512 15 T N -0.535 114.052 114.554 0.056 0.000 2.812 15 T HA -0.028 4.323 4.350 0.001 0.000 0.264 15 T C 2.334 177.076 174.700 0.070 0.000 1.042 15 T CA 1.604 63.739 62.100 0.059 0.000 1.140 15 T CB -0.062 68.815 68.868 0.015 0.000 0.870 15 T HN 0.640 nan 8.240 nan 0.000 0.445 16 R N 0.918 121.433 120.500 0.026 0.000 2.115 16 R HA 0.078 4.418 4.340 0.001 0.000 0.230 16 R C 1.641 177.920 176.300 -0.035 0.000 1.111 16 R CA 1.194 57.288 56.100 -0.009 0.000 0.976 16 R CB -0.343 29.927 30.300 -0.050 0.000 0.870 16 R HN 0.340 nan 8.270 nan 0.000 0.445 17 L N 0.698 121.902 121.223 -0.032 0.000 2.611 17 L HA 0.155 4.496 4.340 0.001 0.000 0.229 17 L C 0.264 177.267 176.870 0.221 0.000 1.137 17 L CA -0.701 54.100 54.840 -0.064 0.000 0.901 17 L CB -0.327 41.676 42.059 -0.093 0.000 1.098 17 L HN 0.173 nan 8.230 nan 0.000 0.456 18 Y N 4.037 124.390 120.300 0.089 0.000 2.805 18 Y HA -0.034 4.516 4.550 0.001 0.000 0.337 18 Y C -1.248 174.728 175.900 0.127 0.000 1.252 18 Y CA -0.903 57.250 58.100 0.089 0.000 1.515 18 Y CB 0.630 39.120 38.460 0.049 0.000 1.305 18 Y HN -0.029 nan 8.280 nan 0.000 0.600 19 P HA 0.030 nan 4.420 nan 0.000 0.268 19 P C 0.919 178.009 177.300 -0.350 0.000 1.329 19 P CA 0.320 62.791 63.100 -1.048 0.000 0.899 19 P CB 0.353 31.321 31.700 -1.220 0.000 1.378 20 V N 1.260 121.098 119.914 -0.127 0.000 2.392 20 V HA -0.159 3.961 4.120 0.001 0.000 0.249 20 V C 2.145 178.229 176.094 -0.017 0.000 1.059 20 V CA 2.678 64.953 62.300 -0.041 0.000 1.051 20 V CB -1.632 30.237 31.823 0.077 0.000 0.658 20 V HN 0.350 nan 8.190 nan 0.000 0.455 21 T N -3.086 111.479 114.554 0.018 0.000 3.206 21 T HA 0.128 4.479 4.350 0.001 0.000 0.253 21 T C 1.284 176.013 174.700 0.049 0.000 1.042 21 T CA 0.250 62.373 62.100 0.039 0.000 0.931 21 T CB 0.076 68.984 68.868 0.066 0.000 1.029 21 T HN 0.285 nan 8.240 nan 0.000 0.564 22 M N 2.044 121.652 119.600 0.012 0.000 2.156 22 M HA 0.359 4.839 4.480 0.001 0.000 0.264 22 M C 1.895 178.215 176.300 0.034 0.000 1.067 22 M CA 1.482 56.818 55.300 0.060 0.000 1.131 22 M CB -0.292 32.316 32.600 0.013 0.000 1.368 22 M HN 0.319 nan 8.290 nan 0.000 0.416 23 A N -0.965 121.853 122.820 -0.003 0.000 2.545 23 A HA 0.578 4.899 4.320 0.001 0.000 0.263 23 A C -0.249 177.322 177.584 -0.022 0.000 1.202 23 A CA -0.381 51.650 52.037 -0.009 0.000 0.959 23 A CB 0.414 19.401 19.000 -0.021 0.000 1.124 23 A HN 0.196 nan 8.150 nan 0.000 0.543 24 V N 0.196 120.100 119.914 -0.018 0.000 2.709 24 V HA 0.460 4.580 4.120 0.001 0.000 0.308 24 V C 0.341 176.431 176.094 -0.006 0.000 1.062 24 V CA -0.748 61.534 62.300 -0.030 0.000 0.901 24 V CB 1.751 33.553 31.823 -0.035 0.000 1.003 24 V HN 0.300 nan 8.190 nan 0.000 0.425 25 S N 2.868 118.557 115.700 -0.018 0.000 2.549 25 S HA 0.105 4.575 4.470 0.001 0.000 0.283 25 S C 1.260 175.905 174.600 0.075 0.000 1.320 25 S CA 0.026 58.256 58.200 0.050 0.000 1.058 25 S CB 0.532 63.773 63.200 0.069 0.000 0.882 25 S HN 0.855 nan 8.310 nan 0.000 0.498 26 K N 3.064 123.522 120.400 0.097 0.000 2.074 26 K HA -0.201 4.119 4.320 0.001 0.000 0.209 26 K C 1.439 178.112 176.600 0.123 0.000 1.048 26 K CA 1.948 58.286 56.287 0.085 0.000 0.926 26 K CB -0.165 32.377 32.500 0.070 0.000 0.713 26 K HN 0.710 nan 8.250 nan 0.000 0.444 27 Q N 0.120 120.051 119.800 0.219 0.000 2.444 27 Q HA 0.094 4.434 4.340 0.001 0.000 0.206 27 Q C 1.262 177.469 176.000 0.347 0.000 0.948 27 Q CA 0.389 56.375 55.803 0.305 0.000 0.946 27 Q CB 0.353 29.299 28.738 0.347 0.000 1.027 27 Q HN 0.331 nan 8.270 nan 0.000 0.513 28 L N -0.539 120.788 121.223 0.174 0.000 2.590 28 L HA 0.210 4.551 4.340 0.001 0.000 0.227 28 L C 0.065 176.945 176.870 0.017 0.000 1.099 28 L CA -0.210 54.654 54.840 0.041 0.000 0.872 28 L CB 0.266 42.228 42.059 -0.162 0.000 1.088 28 L HN 0.191 nan 8.230 nan 0.000 0.479 29 L N 1.877 123.123 121.223 0.038 0.000 2.506 29 L HA 0.055 4.395 4.340 0.001 0.000 0.281 29 L C -1.913 174.973 176.870 0.028 0.000 1.228 29 L CA -1.463 53.390 54.840 0.021 0.000 0.850 29 L CB -0.295 41.782 42.059 0.030 0.000 1.110 29 L HN -0.147 nan 8.230 nan 0.000 0.496 30 P HA 0.144 nan 4.420 nan 0.000 0.275 30 P C -0.773 176.560 177.300 0.054 0.000 1.228 30 P CA -0.110 63.002 63.100 0.020 0.000 0.786 30 P CB 0.881 32.579 31.700 -0.004 0.000 0.927 31 I N 4.823 125.459 120.570 0.111 0.000 2.464 31 I HA 0.116 4.286 4.170 0.001 0.000 0.277 31 I C 0.793 177.057 176.117 0.244 0.000 1.040 31 I CA -0.332 61.017 61.300 0.082 0.000 1.153 31 I CB -0.356 37.549 38.000 -0.158 0.000 1.274 31 I HN 0.526 nan 8.210 nan 0.000 0.469 32 Y N 5.899 126.224 120.300 0.041 0.000 2.801 32 Y HA -0.454 4.097 4.550 0.001 0.000 0.472 32 Y C 0.958 176.892 175.900 0.056 0.000 1.136 32 Y CA 2.342 60.472 58.100 0.049 0.000 2.759 32 Y CB -0.874 37.626 38.460 0.066 0.000 1.150 32 Y HN 0.660 nan 8.280 nan 0.000 0.614 33 D N 1.751 121.979 120.400 -0.286 0.000 2.431 33 D HA 0.222 4.863 4.640 0.001 0.000 0.213 33 D C -0.028 176.171 176.300 -0.167 0.000 1.130 33 D CA 0.570 54.316 54.000 -0.424 0.000 0.834 33 D CB 0.057 40.492 40.800 -0.609 0.000 0.985 33 D HN 0.700 nan 8.370 nan 0.000 0.504 34 K N -1.122 119.234 120.400 -0.072 0.000 2.555 34 K HA 0.560 4.880 4.320 0.001 0.000 0.279 34 K C -3.450 173.045 176.600 -0.175 0.000 0.986 34 K CA -1.973 54.160 56.287 -0.256 0.000 0.880 34 K CB 1.317 33.640 32.500 -0.296 0.000 1.474 34 K HN -0.346 nan 8.250 nan 0.000 0.433 35 P HA -0.011 nan 4.420 nan 0.000 0.269 35 P C 0.618 177.994 177.300 0.125 0.000 1.209 35 P CA -0.301 62.712 63.100 -0.144 0.000 0.776 35 P CB 0.476 32.066 31.700 -0.184 0.000 0.876 36 M N 3.191 122.922 119.600 0.219 0.000 2.108 36 M HA -0.172 4.309 4.480 0.001 0.000 0.261 36 M C 1.634 178.205 176.300 0.451 0.000 1.066 36 M CA 1.923 57.416 55.300 0.322 0.000 1.107 36 M CB -0.465 32.242 32.600 0.178 0.000 1.356 36 M HN 0.305 nan 8.290 nan 0.000 0.406 37 I N -0.124 120.688 120.570 0.404 0.000 2.700 37 I HA -0.289 3.881 4.170 0.001 0.000 0.261 37 I C 1.294 177.690 176.117 0.466 0.000 1.219 37 I CA 0.928 62.471 61.300 0.404 0.000 1.463 37 I CB -0.165 38.083 38.000 0.412 0.000 1.092 37 I HN 0.306 nan 8.210 nan 0.000 0.452 38 Y N 0.117 120.550 120.300 0.221 0.000 2.333 38 Y HA -0.248 4.303 4.550 0.001 0.000 0.290 38 Y C 2.066 177.954 175.900 -0.020 0.000 1.144 38 Y CA 1.112 59.253 58.100 0.068 0.000 1.228 38 Y CB -1.165 37.248 38.460 -0.078 0.000 0.985 38 Y HN 0.269 nan 8.280 nan 0.000 0.542 39 Y N -0.011 120.470 120.300 0.301 0.000 2.130 39 Y HA -0.113 4.438 4.550 0.001 0.000 0.287 39 Y C -0.036 175.991 175.900 0.212 0.000 1.124 39 Y CA 1.251 59.489 58.100 0.230 0.000 1.118 39 Y CB -2.028 36.543 38.460 0.184 0.000 0.994 39 Y HN 0.043 nan 8.280 nan 0.000 0.497 40 P HA -0.147 nan 4.420 nan 0.000 0.221 40 P C 1.844 179.253 177.300 0.182 0.000 1.150 40 P CA 1.169 64.425 63.100 0.260 0.000 0.800 40 P CB 0.066 31.896 31.700 0.216 0.000 0.787 41 L N -0.017 121.310 121.223 0.173 0.000 2.093 41 L HA -0.058 4.283 4.340 0.001 0.000 0.208 41 L C 1.973 178.910 176.870 0.111 0.000 1.085 41 L CA 1.890 56.808 54.840 0.130 0.000 0.755 41 L CB -1.334 40.811 42.059 0.143 0.000 0.904 41 L HN -0.058 nan 8.230 nan 0.000 0.435 42 S N -0.435 115.325 115.700 0.099 0.000 2.383 42 S HA -0.137 4.333 4.470 0.001 0.000 0.227 42 S C 1.793 176.452 174.600 0.098 0.000 1.026 42 S CA 1.620 59.860 58.200 0.068 0.000 0.981 42 S CB -0.129 63.097 63.200 0.044 0.000 0.818 42 S HN 0.546 nan 8.310 nan 0.000 0.472 43 T N 3.001 117.636 114.554 0.134 0.000 2.708 43 T HA 0.007 4.357 4.350 0.001 0.000 0.266 43 T C 1.740 176.485 174.700 0.075 0.000 1.037 43 T CA 1.008 63.170 62.100 0.103 0.000 1.146 43 T CB -0.435 68.516 68.868 0.138 0.000 0.865 43 T HN 0.263 nan 8.240 nan 0.000 0.435 44 L N 0.169 121.443 121.223 0.085 0.000 2.042 44 L HA -0.110 4.231 4.340 0.001 0.000 0.210 44 L C 2.695 179.642 176.870 0.128 0.000 1.076 44 L CA 1.390 56.283 54.840 0.089 0.000 0.749 44 L CB -0.578 41.527 42.059 0.076 0.000 0.893 44 L HN 0.324 nan 8.230 nan 0.000 0.432 45 M N -0.569 119.117 119.600 0.144 0.000 2.159 45 M HA -0.223 4.257 4.480 0.001 0.000 0.263 45 M C 2.209 178.611 176.300 0.169 0.000 1.063 45 M CA 1.710 57.137 55.300 0.212 0.000 1.110 45 M CB -0.318 32.405 32.600 0.205 0.000 1.374 45 M HN 0.215 nan 8.290 nan 0.000 0.411 46 L N -0.479 120.803 121.223 0.097 0.000 2.275 46 L HA -0.098 4.243 4.340 0.001 0.000 0.215 46 L C 2.417 179.326 176.870 0.065 0.000 1.119 46 L CA 0.565 55.439 54.840 0.056 0.000 0.790 46 L CB -0.605 41.472 42.059 0.030 0.000 0.919 46 L HN 0.270 nan 8.230 nan 0.000 0.443 47 A N -0.601 122.280 122.820 0.101 0.000 2.251 47 A HA 0.332 4.652 4.320 0.001 0.000 0.209 47 A C 1.699 179.360 177.584 0.127 0.000 1.187 47 A CA 0.672 52.780 52.037 0.118 0.000 0.823 47 A CB -0.266 18.867 19.000 0.223 0.000 0.846 47 A HN 0.473 nan 8.150 nan 0.000 0.486 48 G N -0.841 108.052 108.800 0.154 0.000 2.132 48 G HA2 -0.195 3.765 3.960 0.001 0.000 0.234 48 G HA3 -0.195 3.765 3.960 0.001 0.000 0.234 48 G C 0.015 175.002 174.900 0.145 0.000 0.989 48 G CA 0.164 45.370 45.100 0.178 0.000 0.676 48 G HN 0.440 nan 8.290 nan 0.000 0.522 49 I N 0.004 120.662 120.570 0.147 0.000 2.342 49 I HA 0.413 4.584 4.170 0.001 0.000 0.291 49 I C 1.419 177.575 176.117 0.065 0.000 1.010 49 I CA -0.535 60.827 61.300 0.104 0.000 1.308 49 I CB 1.306 39.381 38.000 0.124 0.000 1.400 49 I HN 0.084 nan 8.210 nan 0.000 0.488 50 R N 2.070 122.562 120.500 -0.013 0.000 2.487 50 R HA 0.131 4.471 4.340 0.001 0.000 0.272 50 R C -0.443 175.852 176.300 -0.008 0.000 0.928 50 R CA -0.214 55.834 56.100 -0.086 0.000 1.077 50 R CB 0.448 30.557 30.300 -0.319 0.000 1.265 50 R HN 0.480 nan 8.270 nan 0.000 0.537 51 D N 1.020 121.455 120.400 0.058 0.000 2.349 51 D HA 0.376 5.017 4.640 0.001 0.000 0.232 51 D C -0.951 175.515 176.300 0.277 0.000 1.071 51 D CA -0.220 53.867 54.000 0.145 0.000 0.832 51 D CB 0.756 41.633 40.800 0.129 0.000 1.086 51 D HN -0.013 nan 8.370 nan 0.000 0.504 52 I N 3.338 123.985 120.570 0.129 0.000 2.569 52 I HA 0.250 4.420 4.170 0.001 0.000 0.290 52 I C -1.048 174.803 176.117 -0.443 0.000 1.088 52 I CA -1.163 60.104 61.300 -0.055 0.000 1.047 52 I CB 2.321 40.292 38.000 -0.048 0.000 1.237 52 I HN 0.200 nan 8.210 nan 0.000 0.421 53 L N 7.716 128.429 121.223 -0.851 0.000 2.282 53 L HA 0.590 4.930 4.340 0.001 0.000 0.288 53 L C -0.859 175.664 176.870 -0.579 0.000 1.033 53 L CA 0.009 54.267 54.840 -0.971 0.000 0.807 53 L CB 1.033 42.201 42.059 -1.485 0.000 1.209 53 L HN 0.390 nan 8.230 nan 0.000 0.423 54 I N 6.473 126.704 120.570 -0.565 0.000 2.321 54 I HA 0.352 4.523 4.170 0.001 0.000 0.291 54 I C -0.431 175.522 176.117 -0.273 0.000 0.998 54 I CA -0.307 60.748 61.300 -0.409 0.000 1.227 54 I CB 1.243 38.984 38.000 -0.432 0.000 1.368 54 I HN 0.523 nan 8.210 nan 0.000 0.466 55 I N 5.696 126.130 120.570 -0.228 0.000 2.354 55 I HA 0.366 4.536 4.170 0.001 0.000 0.292 55 I C 0.206 176.258 176.117 -0.109 0.000 0.989 55 I CA 0.197 61.417 61.300 -0.134 0.000 1.188 55 I CB 1.782 39.702 38.000 -0.135 0.000 1.342 55 I HN 0.543 nan 8.210 nan 0.000 0.457 56 S N 3.007 118.699 115.700 -0.014 0.000 2.903 56 S HA 0.587 5.057 4.470 0.001 0.000 0.314 56 S C -0.303 174.347 174.600 0.084 0.000 1.177 56 S CA -0.430 57.800 58.200 0.051 0.000 0.859 56 S CB 1.537 64.843 63.200 0.176 0.000 1.265 56 S HN 0.692 nan 8.310 nan 0.000 0.584 57 T N 0.412 115.038 114.554 0.119 0.000 2.816 57 T HA 0.453 4.804 4.350 0.001 0.000 0.282 57 T C -2.168 172.578 174.700 0.077 0.000 0.993 57 T CA -1.211 60.938 62.100 0.082 0.000 0.994 57 T CB 0.304 69.220 68.868 0.080 0.000 1.025 57 T HN 0.300 nan 8.240 nan 0.000 0.529 58 P HA -0.126 nan 4.420 nan 0.000 0.216 58 P C 1.651 178.974 177.300 0.038 0.000 1.150 58 P CA 1.131 64.255 63.100 0.040 0.000 0.837 58 P CB 0.045 31.762 31.700 0.028 0.000 0.786 59 Q N -0.561 119.263 119.800 0.039 0.000 2.212 59 Q HA -0.098 4.243 4.340 0.001 0.000 0.199 59 Q C 1.058 177.073 176.000 0.025 0.000 0.950 59 Q CA 1.178 56.996 55.803 0.025 0.000 0.863 59 Q CB -0.204 28.546 28.738 0.019 0.000 0.944 59 Q HN 0.204 nan 8.270 nan 0.000 0.465 60 D N -0.040 120.399 120.400 0.065 0.000 2.327 60 D HA -0.011 4.630 4.640 0.001 0.000 0.205 60 D C 1.530 177.939 176.300 0.183 0.000 0.989 60 D CA 0.736 54.779 54.000 0.071 0.000 0.873 60 D CB 0.221 41.097 40.800 0.126 0.000 0.955 60 D HN 0.208 nan 8.370 nan 0.000 0.515 61 T N 2.064 116.747 114.554 0.214 0.000 2.665 61 T HA -0.129 4.221 4.350 0.001 0.000 0.268 61 T C -0.835 173.927 174.700 0.102 0.000 1.035 61 T CA 1.277 63.527 62.100 0.250 0.000 1.151 61 T CB -1.067 67.894 68.868 0.155 0.000 0.862 61 T HN 0.181 nan 8.240 nan 0.000 0.438 62 P HA 0.005 nan 4.420 nan 0.000 0.218 62 P C 1.592 178.824 177.300 -0.114 0.000 1.149 62 P CA 0.767 63.812 63.100 -0.091 0.000 0.817 62 P CB 0.051 31.712 31.700 -0.063 0.000 0.785 63 R N -1.048 119.385 120.500 -0.112 0.000 2.066 63 R HA -0.034 4.306 4.340 0.001 0.000 0.232 63 R C 2.236 178.408 176.300 -0.213 0.000 1.131 63 R CA 1.355 57.336 56.100 -0.198 0.000 0.955 63 R CB -1.673 28.449 30.300 -0.298 0.000 0.851 63 R HN 0.308 nan 8.270 nan 0.000 0.432 64 F N 1.426 121.358 119.950 -0.030 0.000 2.095 64 F HA -0.237 4.291 4.527 0.001 0.000 0.298 64 F C 2.839 178.575 175.800 -0.107 0.000 1.104 64 F CA 1.653 59.672 58.000 0.030 0.000 1.232 64 F CB -0.431 38.675 39.000 0.175 0.000 0.987 64 F HN 0.161 nan 8.300 nan 0.000 0.475 65 Q N 0.339 119.969 119.800 -0.284 0.000 2.170 65 Q HA -0.289 4.051 4.340 0.001 0.000 0.203 65 Q C 2.162 178.007 176.000 -0.259 0.000 0.976 65 Q CA 1.626 57.020 55.803 -0.681 0.000 0.858 65 Q CB -0.132 27.986 28.738 -1.033 0.000 0.907 65 Q HN 0.497 nan 8.270 nan 0.000 0.433 66 Q N -0.121 119.579 119.800 -0.167 0.000 2.083 66 Q HA -0.158 4.183 4.340 0.001 0.000 0.198 66 Q C 1.916 177.874 176.000 -0.069 0.000 0.969 66 Q CA 1.217 56.955 55.803 -0.109 0.000 0.838 66 Q CB -0.139 28.540 28.738 -0.098 0.000 0.900 66 Q HN 0.438 nan 8.270 nan 0.000 0.436 67 L N -0.421 120.778 121.223 -0.040 0.000 2.027 67 L HA -0.011 4.329 4.340 0.001 0.000 0.206 67 L C 1.647 178.517 176.870 -0.000 0.000 1.074 67 L CA 1.779 56.626 54.840 0.011 0.000 0.745 67 L CB -0.125 41.977 42.059 0.071 0.000 0.898 67 L HN 0.376 nan 8.230 nan 0.000 0.433 68 L N -1.627 119.606 121.223 0.017 0.000 2.609 68 L HA 0.413 4.754 4.340 0.001 0.000 0.230 68 L C 1.429 178.227 176.870 -0.120 0.000 1.087 68 L CA 0.209 54.989 54.840 -0.099 0.000 0.874 68 L CB -0.530 41.562 42.059 0.055 0.000 1.114 68 L HN 0.451 nan 8.230 nan 0.000 0.488 69 G N 2.087 110.871 108.800 -0.027 0.000 2.564 69 G HA2 -0.404 3.556 3.960 0.001 0.000 0.273 69 G HA3 -0.404 3.556 3.960 0.001 0.000 0.273 69 G C 0.264 175.212 174.900 0.082 0.000 1.242 69 G CA 0.438 45.522 45.100 -0.026 0.000 0.951 69 G HN 0.491 nan 8.290 nan 0.000 0.564 70 D N 0.648 121.066 120.400 0.030 0.000 2.340 70 D HA 0.381 5.021 4.640 0.001 0.000 0.220 70 D C 1.859 178.154 176.300 -0.007 0.000 1.039 70 D CA 1.325 55.358 54.000 0.055 0.000 0.866 70 D CB -0.326 40.499 40.800 0.042 0.000 0.913 70 D HN 2.225 nan 8.370 nan 0.000 0.523 71 G N 0.215 108.960 108.800 -0.092 0.000 2.205 71 G HA2 -0.391 3.569 3.960 0.001 0.000 0.261 71 G HA3 -0.391 3.569 3.960 0.001 0.000 0.261 71 G C 1.317 176.188 174.900 -0.049 0.000 0.980 71 G CA 0.928 45.957 45.100 -0.118 0.000 0.632 71 G HN 0.657 nan 8.290 nan 0.000 0.533 72 S N 0.694 116.372 115.700 -0.037 0.000 2.399 72 S HA -0.175 4.295 4.470 0.001 0.000 0.231 72 S C 2.134 176.758 174.600 0.041 0.000 1.022 72 S CA 1.761 59.970 58.200 0.014 0.000 0.983 72 S CB -0.319 62.887 63.200 0.011 0.000 0.803 72 S HN 0.990 nan 8.310 nan 0.000 0.480 73 Q N -0.065 119.714 119.800 -0.035 0.000 2.364 73 Q HA -0.113 4.227 4.340 0.001 0.000 0.209 73 Q C 0.489 176.653 176.000 0.274 0.000 0.977 73 Q CA 0.987 56.808 55.803 0.029 0.000 0.885 73 Q CB -0.482 28.198 28.738 -0.096 0.000 0.941 73 Q HN 0.814 nan 8.270 nan 0.000 0.464 74 W N 0.082 121.434 121.300 0.087 0.000 2.846 74 W HA 0.510 5.170 4.660 0.000 0.000 0.391 74 W C 0.714 177.340 176.519 0.177 0.000 1.011 74 W CA -0.418 57.002 57.345 0.125 0.000 1.832 74 W CB -0.007 29.514 29.460 0.101 0.000 1.151 74 W HN 0.356 nan 8.180 nan 0.000 0.582 75 G N 1.336 110.323 108.800 0.311 0.000 2.176 75 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 75 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 75 G C -0.069 174.868 174.900 0.062 0.000 1.024 75 G CA 0.313 45.532 45.100 0.198 0.000 0.755 75 G HN 0.200 nan 8.290 nan 0.000 0.507 76 L N -1.253 120.034 121.223 0.107 0.000 2.271 76 L HA 0.665 5.006 4.340 0.001 0.000 0.265 76 L C 0.189 177.067 176.870 0.014 0.000 1.013 76 L CA -1.292 53.571 54.840 0.037 0.000 0.820 76 L CB 1.848 43.984 42.059 0.128 0.000 1.352 76 L HN 0.112 nan 8.230 nan 0.000 0.443 77 N N 0.688 119.391 118.700 0.005 0.000 2.573 77 N HA 0.483 5.223 4.740 0.001 0.000 0.262 77 N C -1.548 173.960 175.510 -0.003 0.000 1.029 77 N CA -0.301 52.757 53.050 0.013 0.000 0.882 77 N CB 0.729 39.233 38.487 0.029 0.000 1.204 77 N HN 0.402 nan 8.380 nan 0.000 0.519 78 L N 2.651 123.848 121.223 -0.043 0.000 2.334 78 L HA 0.574 4.914 4.340 0.001 0.000 0.275 78 L C 0.043 176.776 176.870 -0.228 0.000 1.036 78 L CA -0.764 53.970 54.840 -0.176 0.000 0.807 78 L CB 1.493 43.452 42.059 -0.167 0.000 1.231 78 L HN 0.530 nan 8.230 nan 0.000 0.438 79 Q N 1.755 121.266 119.800 -0.481 0.000 2.565 79 Q HA 0.515 4.856 4.340 0.001 0.000 0.294 79 Q C -1.924 173.630 176.000 -0.744 0.000 1.005 79 Q CA -0.962 54.614 55.803 -0.377 0.000 0.771 79 Q CB 2.534 31.202 28.738 -0.116 0.000 1.486 79 Q HN 0.436 nan 8.270 nan 0.000 0.422 80 Y N -0.564 119.681 120.300 -0.092 0.000 2.477 80 Y HA 0.638 5.189 4.550 0.001 0.000 0.347 80 Y C -0.241 175.617 175.900 -0.070 0.000 0.981 80 Y CA -0.776 57.271 58.100 -0.088 0.000 1.033 80 Y CB 2.649 41.090 38.460 -0.032 0.000 1.245 80 Y HN 0.375 nan 8.280 nan 0.000 0.455 81 K N 1.329 121.762 120.400 0.054 0.000 2.508 81 K HA 0.627 4.947 4.320 0.001 0.000 0.260 81 K C -1.614 175.007 176.600 0.035 0.000 0.949 81 K CA -1.028 55.280 56.287 0.035 0.000 0.834 81 K CB 3.230 35.721 32.500 -0.015 0.000 1.365 81 K HN 0.383 nan 8.250 nan 0.000 0.437 82 V N 2.132 122.068 119.914 0.037 0.000 2.509 82 V HA 0.155 4.276 4.120 0.001 0.000 0.284 82 V C 0.085 176.188 176.094 0.015 0.000 1.047 82 V CA -0.412 61.909 62.300 0.034 0.000 0.952 82 V CB 1.351 33.196 31.823 0.036 0.000 0.988 82 V HN 0.655 nan 8.190 nan 0.000 0.469 83 Q N 6.386 126.193 119.800 0.012 0.000 2.390 83 Q HA 0.271 4.611 4.340 0.001 0.000 0.249 83 Q C -1.837 174.171 176.000 0.013 0.000 0.996 83 Q CA -1.690 54.114 55.803 0.003 0.000 0.899 83 Q CB 1.677 30.410 28.738 -0.009 0.000 1.216 83 Q HN 0.469 nan 8.270 nan 0.000 0.465 84 P HA -0.139 nan 4.420 nan 0.000 0.216 84 P C -0.578 176.731 177.300 0.014 0.000 1.157 84 P CA 1.149 64.257 63.100 0.014 0.000 0.880 84 P CB 0.382 32.088 31.700 0.011 0.000 0.791 85 S N -2.289 113.418 115.700 0.011 0.000 2.564 85 S HA 0.435 4.905 4.470 0.001 0.000 0.274 85 S C -2.833 171.772 174.600 0.008 0.000 1.124 85 S CA -1.126 57.080 58.200 0.011 0.000 0.869 85 S CB 1.866 65.071 63.200 0.008 0.000 1.105 85 S HN -0.152 nan 8.310 nan 0.000 0.472 86 P HA 0.328 nan 4.420 nan 0.000 0.238 86 P C -0.593 176.710 177.300 0.006 0.000 1.794 86 P CA -0.118 62.988 63.100 0.009 0.000 1.088 86 P CB -0.158 31.552 31.700 0.016 0.000 1.923 87 D N 1.321 121.721 120.400 0.002 0.000 2.339 87 D HA 0.248 4.889 4.640 0.001 0.000 0.217 87 D C 1.071 177.372 176.300 0.002 0.000 1.050 87 D CA 0.709 54.710 54.000 0.002 0.000 0.856 87 D CB 0.330 41.131 40.800 0.001 0.000 0.922 87 D HN 0.364 nan 8.370 nan 0.000 0.518 88 G N -0.315 108.484 108.800 -0.001 0.000 2.306 88 G HA2 -0.078 3.883 3.960 0.001 0.000 0.340 88 G HA3 -0.078 3.883 3.960 0.001 0.000 0.340 88 G C 0.466 175.356 174.900 -0.016 0.000 1.630 88 G CA -0.841 44.259 45.100 0.000 0.000 0.937 88 G HN 0.065 nan 8.290 nan 0.000 0.693 89 L N 1.030 122.248 121.223 -0.009 0.000 2.079 89 L HA -0.139 4.202 4.340 0.001 0.000 0.210 89 L C 3.212 180.025 176.870 -0.096 0.000 1.081 89 L CA 2.243 57.059 54.840 -0.041 0.000 0.752 89 L CB -0.579 41.476 42.059 -0.007 0.000 0.896 89 L HN 0.841 nan 8.230 nan 0.000 0.433 90 A N -0.676 122.124 122.820 -0.034 0.000 2.070 90 A HA -0.246 4.075 4.320 0.001 0.000 0.220 90 A C 2.217 179.792 177.584 -0.016 0.000 1.159 90 A CA 1.281 53.331 52.037 0.022 0.000 0.656 90 A CB -0.510 18.531 19.000 0.070 0.000 0.800 90 A HN 0.483 nan 8.150 nan 0.000 0.453 91 Q N -0.622 119.149 119.800 -0.048 0.000 2.368 91 Q HA -0.146 4.194 4.340 0.001 0.000 0.210 91 Q C 2.038 177.966 176.000 -0.120 0.000 0.982 91 Q CA 0.971 56.744 55.803 -0.049 0.000 0.884 91 Q CB -0.331 28.385 28.738 -0.036 0.000 0.933 91 Q HN 0.708 nan 8.270 nan 0.000 0.460 92 A N -0.213 122.442 122.820 -0.275 0.000 1.972 92 A HA -0.169 4.151 4.320 0.001 0.000 0.219 92 A C 1.499 178.834 177.584 -0.415 0.000 1.169 92 A CA 1.121 52.913 52.037 -0.409 0.000 0.635 92 A CB -0.695 17.918 19.000 -0.647 0.000 0.810 92 A HN 0.493 nan 8.150 nan 0.000 0.446 93 F N -0.410 119.525 119.950 -0.026 0.000 2.456 93 F HA 0.058 4.585 4.527 0.001 0.000 0.298 93 F C 1.965 177.762 175.800 -0.004 0.000 1.104 93 F CA 0.651 58.640 58.000 -0.018 0.000 1.435 93 F CB -0.246 38.712 39.000 -0.070 0.000 1.078 93 F HN 0.123 nan 8.300 nan 0.000 0.546 94 I N -0.178 120.452 120.570 0.101 0.000 2.333 94 I HA -0.211 3.960 4.170 0.001 0.000 0.246 94 I C 2.128 178.270 176.117 0.043 0.000 1.106 94 I CA 1.178 62.517 61.300 0.065 0.000 1.411 94 I CB -0.382 37.642 38.000 0.039 0.000 1.082 94 I HN 0.054 nan 8.210 nan 0.000 0.420 95 I N 0.918 121.495 120.570 0.011 0.000 2.315 95 I HA -0.161 4.009 4.170 0.001 0.000 0.248 95 I C 2.294 178.429 176.117 0.030 0.000 1.117 95 I CA 1.543 62.846 61.300 0.005 0.000 1.404 95 I CB -0.555 37.427 38.000 -0.031 0.000 1.071 95 I HN 0.237 nan 8.210 nan 0.000 0.419 96 G N -0.271 108.556 108.800 0.044 0.000 3.088 96 G HA2 -0.077 3.883 3.960 0.001 0.000 0.212 96 G HA3 -0.077 3.883 3.960 0.001 0.000 0.212 96 G C 1.270 176.288 174.900 0.196 0.000 1.173 96 G CA -0.033 45.145 45.100 0.130 0.000 0.779 96 G HN 0.402 nan 8.290 nan 0.000 0.540 97 E N 0.669 120.950 120.200 0.135 0.000 2.065 97 E HA -0.250 4.100 4.350 0.001 0.000 0.201 97 E C 2.134 178.795 176.600 0.101 0.000 1.016 97 E CA 1.464 57.932 56.400 0.114 0.000 0.818 97 E CB -0.101 29.645 29.700 0.076 0.000 0.749 97 E HN 0.389 nan 8.360 nan 0.000 0.453 98 E N -0.035 120.226 120.200 0.102 0.000 2.077 98 E HA -0.201 4.150 4.350 0.001 0.000 0.193 98 E C 1.956 178.618 176.600 0.103 0.000 0.989 98 E CA 1.183 57.636 56.400 0.087 0.000 0.800 98 E CB -0.383 29.368 29.700 0.084 0.000 0.746 98 E HN 0.395 nan 8.360 nan 0.000 0.452 99 F N 1.212 121.173 119.950 0.018 0.000 2.126 99 F HA -0.153 4.374 4.527 0.000 0.000 0.299 99 F C 2.153 177.969 175.800 0.026 0.000 1.096 99 F CA 1.324 59.332 58.000 0.013 0.000 1.255 99 F CB -0.261 38.739 39.000 0.000 0.000 0.997 99 F HN -0.030 nan 8.300 nan 0.000 0.479 100 I N -0.184 120.328 120.570 -0.096 0.000 2.233 100 I HA -0.006 4.164 4.170 0.001 0.000 0.243 100 I C 2.076 178.104 176.117 -0.148 0.000 1.093 100 I CA 0.941 62.142 61.300 -0.166 0.000 1.380 100 I CB -1.183 36.858 38.000 0.068 0.000 1.067 100 I HN 0.444 nan 8.210 nan 0.000 0.413 101 G N 0.588 109.350 108.800 -0.064 0.000 2.556 101 G HA2 -0.315 3.645 3.960 0.001 0.000 0.283 101 G HA3 -0.315 3.645 3.960 0.001 0.000 0.283 101 G C 0.794 175.672 174.900 -0.036 0.000 1.177 101 G CA 0.023 45.092 45.100 -0.052 0.000 0.978 101 G HN 0.513 nan 8.290 nan 0.000 0.554 102 G N 0.390 109.166 108.800 -0.040 0.000 3.284 102 G HA2 0.443 4.404 3.960 0.001 0.000 0.236 102 G HA3 0.443 4.404 3.960 0.001 0.000 0.236 102 G C 0.202 175.089 174.900 -0.023 0.000 1.158 102 G CA 1.010 46.096 45.100 -0.024 0.000 0.774 102 G HN 0.667 nan 8.290 nan 0.000 0.545 103 D N 0.662 121.039 120.400 -0.039 0.000 2.388 103 D HA 0.205 4.846 4.640 0.001 0.000 0.254 103 D C -0.462 175.844 176.300 0.010 0.000 1.111 103 D CA -0.404 53.580 54.000 -0.028 0.000 0.993 103 D CB 1.123 41.884 40.800 -0.065 0.000 1.118 103 D HN -0.083 nan 8.370 nan 0.000 0.502 104 D N -0.187 120.231 120.400 0.030 0.000 2.361 104 D HA 0.165 4.805 4.640 0.001 0.000 0.239 104 D C -0.299 176.061 176.300 0.100 0.000 1.200 104 D CA 0.305 54.350 54.000 0.075 0.000 0.915 104 D CB 0.845 41.694 40.800 0.081 0.000 1.170 104 D HN 0.152 nan 8.370 nan 0.000 0.444 105 C N 0.727 120.128 119.300 0.168 0.000 2.985 105 C HA 0.682 5.143 4.460 0.001 0.000 0.332 105 C C -0.672 174.460 174.990 0.237 0.000 1.164 105 C CA -0.402 58.745 59.018 0.215 0.000 1.347 105 C CB 0.761 28.678 27.740 0.296 0.000 1.764 105 C HN 0.660 nan 8.230 nan 0.000 0.489 106 A N 3.439 126.339 122.820 0.133 0.000 2.282 106 A HA 0.867 5.187 4.320 0.001 0.000 0.319 106 A C -1.167 176.473 177.584 0.093 0.000 1.121 106 A CA -0.428 51.546 52.037 -0.104 0.000 0.836 106 A CB 1.072 19.783 19.000 -0.483 0.000 1.146 106 A HN 1.248 nan 8.150 nan 0.000 0.494 107 L N 1.775 123.063 121.223 0.109 0.000 2.410 107 L HA 0.773 5.113 4.340 0.001 0.000 0.270 107 L C -1.147 175.815 176.870 0.154 0.000 0.983 107 L CA -0.544 54.411 54.840 0.193 0.000 0.822 107 L CB 1.883 44.165 42.059 0.371 0.000 1.285 107 L HN 0.663 nan 8.230 nan 0.000 0.409 108 V N 5.864 125.840 119.914 0.103 0.000 2.709 108 V HA 0.539 4.659 4.120 0.001 0.000 0.308 108 V C -0.619 175.564 176.094 0.148 0.000 1.062 108 V CA -0.717 61.660 62.300 0.128 0.000 0.901 108 V CB 2.186 34.059 31.823 0.084 0.000 1.003 108 V HN 0.758 nan 8.190 nan 0.000 0.425 109 L N 5.470 126.814 121.223 0.202 0.000 2.380 109 L HA 0.353 4.693 4.340 0.001 0.000 0.273 109 L C 1.812 178.760 176.870 0.130 0.000 1.138 109 L CA 0.517 55.457 54.840 0.166 0.000 0.832 109 L CB 0.887 43.074 42.059 0.213 0.000 1.124 109 L HN 0.845 nan 8.230 nan 0.000 0.454 110 G N 1.137 109.987 108.800 0.083 0.000 2.535 110 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 110 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 110 G C 0.686 175.652 174.900 0.111 0.000 1.122 110 G CA 0.573 45.721 45.100 0.080 0.000 0.769 110 G HN 0.875 nan 8.290 nan 0.000 0.549 111 D N -1.069 119.387 120.400 0.093 0.000 2.462 111 D HA 0.039 4.680 4.640 0.001 0.000 0.221 111 D C 0.128 176.434 176.300 0.009 0.000 1.173 111 D CA -0.567 53.466 54.000 0.054 0.000 0.831 111 D CB -0.594 40.225 40.800 0.031 0.000 1.001 111 D HN 0.090 nan 8.370 nan 0.000 0.499 112 N N 0.905 119.638 118.700 0.054 0.000 2.422 112 N HA 0.320 5.060 4.740 0.001 0.000 0.266 112 N C -0.624 174.824 175.510 -0.104 0.000 1.007 112 N CA -0.388 52.645 53.050 -0.029 0.000 0.941 112 N CB 1.613 40.158 38.487 0.096 0.000 1.115 112 N HN 0.088 nan 8.380 nan 0.000 0.492 113 I N 3.735 124.125 120.570 -0.299 0.000 2.382 113 I HA 0.333 4.503 4.170 0.001 0.000 0.285 113 I C -0.891 175.085 176.117 -0.235 0.000 1.007 113 I CA -0.576 60.624 61.300 -0.166 0.000 1.142 113 I CB 0.684 38.529 38.000 -0.259 0.000 1.289 113 I HN 0.255 nan 8.210 nan 0.000 0.453 114 F N 6.005 126.070 119.950 0.191 0.000 2.443 114 F HA 0.495 5.022 4.527 0.000 0.000 0.335 114 F C -0.373 175.595 175.800 0.279 0.000 1.104 114 F CA -0.761 57.339 58.000 0.167 0.000 1.013 114 F CB 1.498 40.508 39.000 0.017 0.000 1.136 114 F HN 0.322 nan 8.300 nan 0.000 0.470 115 Y N 1.500 122.017 120.300 0.361 0.000 2.421 115 Y HA 0.772 5.322 4.550 0.001 0.000 0.339 115 Y C -0.517 175.636 175.900 0.422 0.000 0.996 115 Y CA -0.900 57.415 58.100 0.358 0.000 1.046 115 Y CB 1.888 40.570 38.460 0.371 0.000 1.226 115 Y HN 0.804 nan 8.280 nan 0.000 0.445 116 G N 2.904 111.483 108.800 -0.369 0.000 2.320 116 G HA2 0.174 4.135 3.960 0.001 0.000 0.297 116 G HA3 0.174 4.135 3.960 0.001 0.000 0.297 116 G C -2.201 172.578 174.900 -0.202 0.000 1.344 116 G CA -1.152 43.657 45.100 -0.484 0.000 0.851 116 G HN 0.974 nan 8.290 nan 0.000 0.567 117 H N 0.309 119.170 119.070 -0.348 0.000 2.722 117 H HA 0.483 5.040 4.556 0.001 0.000 0.328 117 H C 0.476 175.789 175.328 -0.024 0.000 1.067 117 H CA 1.579 57.520 56.048 -0.177 0.000 1.447 117 H CB 0.840 30.487 29.762 -0.191 0.000 1.469 117 H HN 0.580 nan 8.280 nan 0.000 0.544 118 D N 3.054 123.142 120.400 -0.520 0.000 3.017 118 D HA -0.230 4.410 4.640 0.001 0.000 0.220 118 D C 1.359 177.613 176.300 -0.076 0.000 1.141 118 D CA 0.853 54.611 54.000 -0.404 0.000 0.848 118 D CB -1.167 39.283 40.800 -0.583 0.000 1.102 118 D HN 0.642 nan 8.370 nan 0.000 0.427 119 L N -0.327 120.898 121.223 0.003 0.000 2.046 119 L HA -0.099 4.241 4.340 0.001 0.000 0.208 119 L C -0.649 176.157 176.870 -0.107 0.000 1.077 119 L CA 1.759 56.579 54.840 -0.034 0.000 0.747 119 L CB -0.804 41.235 42.059 -0.033 0.000 0.896 119 L HN 0.113 nan 8.230 nan 0.000 0.432 120 P HA -0.209 nan 4.420 nan 0.000 0.215 120 P C 1.291 178.543 177.300 -0.079 0.000 1.153 120 P CA 1.394 64.452 63.100 -0.070 0.000 0.853 120 P CB 0.041 31.712 31.700 -0.049 0.000 0.788 121 K N -0.259 120.093 120.400 -0.080 0.000 2.057 121 K HA -0.136 4.185 4.320 0.001 0.000 0.207 121 K C 1.895 178.456 176.600 -0.065 0.000 1.049 121 K CA 0.973 57.218 56.287 -0.070 0.000 0.931 121 K CB -1.287 31.170 32.500 -0.071 0.000 0.714 121 K HN -0.104 nan 8.250 nan 0.000 0.440 122 L N 0.752 121.937 121.223 -0.064 0.000 2.043 122 L HA -0.131 4.209 4.340 0.001 0.000 0.212 122 L C 1.958 178.801 176.870 -0.045 0.000 1.075 122 L CA 1.950 56.754 54.840 -0.060 0.000 0.752 122 L CB -0.384 41.567 42.059 -0.179 0.000 0.891 122 L HN 0.355 nan 8.230 nan 0.000 0.432 123 M N -1.267 118.260 119.600 -0.122 0.000 2.419 123 M HA -0.114 4.366 4.480 0.001 0.000 0.264 123 M C 2.041 178.206 176.300 -0.225 0.000 1.082 123 M CA 1.194 56.402 55.300 -0.154 0.000 1.119 123 M CB -0.312 32.201 32.600 -0.146 0.000 1.398 123 M HN 0.407 nan 8.290 nan 0.000 0.453 124 E N 1.449 121.560 120.200 -0.148 0.000 2.049 124 E HA -0.242 4.108 4.350 0.001 0.000 0.198 124 E C 1.969 178.466 176.600 -0.172 0.000 1.007 124 E CA 1.791 58.107 56.400 -0.140 0.000 0.809 124 E CB -0.032 29.615 29.700 -0.088 0.000 0.749 124 E HN 0.454 nan 8.360 nan 0.000 0.450 125 A N 1.094 123.818 122.820 -0.159 0.000 1.940 125 A HA -0.157 4.163 4.320 0.001 0.000 0.219 125 A C 2.403 179.839 177.584 -0.247 0.000 1.176 125 A CA 2.094 54.031 52.037 -0.167 0.000 0.631 125 A CB -0.866 18.049 19.000 -0.142 0.000 0.814 125 A HN 0.481 nan 8.150 nan 0.000 0.446 126 A N -0.609 121.984 122.820 -0.379 0.000 1.873 126 A HA 0.005 4.325 4.320 0.001 0.000 0.215 126 A C 2.203 179.456 177.584 -0.551 0.000 1.186 126 A CA 1.723 53.413 52.037 -0.578 0.000 0.616 126 A CB -1.010 17.399 19.000 -0.985 0.000 0.823 126 A HN 0.431 nan 8.150 nan 0.000 0.442 127 V N 1.136 120.706 119.914 -0.573 0.000 2.392 127 V HA -0.236 3.885 4.120 0.001 0.000 0.249 127 V C 1.864 177.888 176.094 -0.117 0.000 1.059 127 V CA 2.104 64.256 62.300 -0.248 0.000 1.051 127 V CB -0.854 30.894 31.823 -0.124 0.000 0.658 127 V HN 0.554 nan 8.190 nan 0.000 0.455 128 N N -0.451 118.168 118.700 -0.135 0.000 2.412 128 N HA 0.019 4.760 4.740 0.001 0.000 0.184 128 N C 0.817 176.281 175.510 -0.077 0.000 1.101 128 N CA 0.187 53.187 53.050 -0.083 0.000 0.881 128 N CB -0.035 38.406 38.487 -0.077 0.000 0.969 128 N HN 0.481 nan 8.380 nan 0.000 0.459 129 K N 1.452 121.790 120.400 -0.104 0.000 2.484 129 K HA -0.063 4.257 4.320 0.001 0.000 0.280 129 K C 0.444 177.017 176.600 -0.045 0.000 1.013 129 K CA 0.117 56.354 56.287 -0.084 0.000 1.029 129 K CB 0.726 33.158 32.500 -0.114 0.000 0.902 129 K HN -0.023 nan 8.250 nan 0.000 0.481 130 E N 1.118 121.300 120.200 -0.031 0.000 2.072 130 E HA -0.078 4.273 4.350 0.001 0.000 0.190 130 E C 0.349 176.952 176.600 0.004 0.000 0.982 130 E CA 0.739 57.132 56.400 -0.012 0.000 0.803 130 E CB 0.052 29.745 29.700 -0.011 0.000 0.755 130 E HN 0.577 nan 8.360 nan 0.000 0.453 131 S N -1.677 114.027 115.700 0.006 0.000 2.607 131 S HA 0.750 5.221 4.470 0.001 0.000 0.273 131 S C 0.410 175.033 174.600 0.038 0.000 1.148 131 S CA -0.540 57.681 58.200 0.036 0.000 0.833 131 S CB 1.976 65.201 63.200 0.042 0.000 1.130 131 S HN 0.642 nan 8.310 nan 0.000 0.470 132 G N 0.550 109.413 108.800 0.105 0.000 2.482 132 G HA2 0.453 4.413 3.960 0.001 0.000 0.214 132 G HA3 0.453 4.413 3.960 0.001 0.000 0.214 132 G C -0.255 174.528 174.900 -0.195 0.000 1.271 132 G CA -0.180 44.979 45.100 0.100 0.000 0.944 132 G HN 2.223 nan 8.290 nan 0.000 0.568 133 A N -2.251 120.340 122.820 -0.381 0.000 2.593 133 A HA 0.991 5.312 4.320 0.001 0.000 0.290 133 A C -0.381 176.985 177.584 -0.363 0.000 1.126 133 A CA 0.704 52.417 52.037 -0.541 0.000 0.695 133 A CB 1.621 20.003 19.000 -1.029 0.000 1.290 133 A HN 1.835 nan 8.150 nan 0.000 0.414 134 T N 0.387 114.724 114.554 -0.360 0.000 2.916 134 T HA 0.659 5.010 4.350 0.001 0.000 0.298 134 T C -0.428 174.065 174.700 -0.346 0.000 1.031 134 T CA -0.061 61.823 62.100 -0.360 0.000 0.993 134 T CB 1.324 69.942 68.868 -0.417 0.000 1.045 134 T HN 1.786 nan 8.240 nan 0.000 0.454 135 V N -0.405 119.272 119.914 -0.396 0.000 3.156 135 V HA 0.941 5.061 4.120 0.001 0.000 0.311 135 V C -1.738 174.019 176.094 -0.561 0.000 1.208 135 V CA -1.214 60.919 62.300 -0.278 0.000 1.063 135 V CB 1.777 33.582 31.823 -0.030 0.000 1.098 135 V HN 0.723 nan 8.190 nan 0.000 0.452 136 F N 0.345 120.200 119.950 -0.159 0.000 2.540 136 F HA 0.884 5.411 4.527 0.001 0.000 0.317 136 F C 0.420 176.167 175.800 -0.088 0.000 1.104 136 F CA -0.339 57.575 58.000 -0.143 0.000 0.913 136 F CB 2.051 40.903 39.000 -0.246 0.000 1.170 136 F HN 0.895 nan 8.300 nan 0.000 0.450 137 A N 2.854 125.788 122.820 0.191 0.000 2.305 137 A HA 0.720 5.040 4.320 0.001 0.000 0.322 137 A C -2.079 175.757 177.584 0.419 0.000 1.187 137 A CA -0.571 51.633 52.037 0.279 0.000 0.825 137 A CB 0.660 19.877 19.000 0.361 0.000 1.164 137 A HN 0.746 nan 8.150 nan 0.000 0.498 138 Y N 2.183 122.644 120.300 0.267 0.000 2.386 138 Y HA 0.307 4.857 4.550 0.000 0.000 0.334 138 Y C -0.092 175.948 175.900 0.232 0.000 1.002 138 Y CA -0.580 57.688 58.100 0.280 0.000 1.068 138 Y CB 1.245 39.795 38.460 0.151 0.000 1.203 138 Y HN 0.828 nan 8.280 nan 0.000 0.443 139 H N 5.857 124.757 119.070 -0.284 0.000 2.929 139 H HA 0.471 5.027 4.556 0.001 0.000 0.317 139 H C -0.732 174.454 175.328 -0.237 0.000 1.031 139 H CA 0.822 56.557 56.048 -0.522 0.000 1.466 139 H CB 0.472 29.880 29.762 -0.590 0.000 1.482 139 H HN 0.622 nan 8.280 nan 0.000 0.561 140 V N 2.757 122.579 119.914 -0.153 0.000 3.158 140 V HA 0.279 4.399 4.120 0.001 0.000 0.311 140 V C 0.642 176.721 176.094 -0.026 0.000 1.181 140 V CA -0.740 61.600 62.300 0.066 0.000 1.054 140 V CB 1.913 33.839 31.823 0.171 0.000 1.085 140 V HN 0.812 nan 8.190 nan 0.000 0.446 141 N N -0.064 118.674 118.700 0.063 0.000 2.336 141 N HA 0.056 4.797 4.740 0.001 0.000 0.189 141 N C -0.047 175.487 175.510 0.039 0.000 1.113 141 N CA 0.652 53.724 53.050 0.038 0.000 0.858 141 N CB -0.292 38.230 38.487 0.059 0.000 0.970 141 N HN 0.909 nan 8.380 nan 0.000 0.471 142 D N -1.156 119.297 120.400 0.089 0.000 2.861 142 D HA 0.221 4.862 4.640 0.001 0.000 0.357 142 D C -2.092 174.307 176.300 0.167 0.000 1.250 142 D CA -1.641 52.415 54.000 0.094 0.000 0.802 142 D CB 1.030 41.872 40.800 0.069 0.000 1.141 142 D HN 0.004 nan 8.370 nan 0.000 0.489 143 P HA -0.203 nan 4.420 nan 0.000 0.221 143 P C 1.363 178.775 177.300 0.186 0.000 1.145 143 P CA 1.174 64.415 63.100 0.235 0.000 0.795 143 P CB 0.224 31.988 31.700 0.107 0.000 0.775 144 E N 0.675 120.923 120.200 0.080 0.000 2.401 144 E HA -0.176 4.175 4.350 0.001 0.000 0.199 144 E C 1.567 178.141 176.600 -0.044 0.000 1.023 144 E CA 0.793 57.210 56.400 0.027 0.000 0.859 144 E CB -0.616 29.090 29.700 0.009 0.000 0.780 144 E HN 0.306 nan 8.360 nan 0.000 0.523 145 R N -0.613 119.795 120.500 -0.155 0.000 2.276 145 R HA 0.138 4.479 4.340 0.001 0.000 0.196 145 R C 0.104 176.085 176.300 -0.531 0.000 0.961 145 R CA 0.371 56.205 56.100 -0.443 0.000 1.024 145 R CB 0.211 30.027 30.300 -0.806 0.000 0.940 145 R HN 0.198 nan 8.270 nan 0.000 0.480 146 Y N -1.259 119.106 120.300 0.108 0.000 2.693 146 Y HA 0.429 4.979 4.550 0.000 0.000 0.331 146 Y C 0.859 176.842 175.900 0.138 0.000 1.092 146 Y CA -1.327 56.868 58.100 0.158 0.000 1.131 146 Y CB 0.810 39.410 38.460 0.233 0.000 1.318 146 Y HN -0.128 nan 8.280 nan 0.000 0.510 147 G N 0.723 109.738 108.800 0.358 0.000 2.343 147 G HA2 0.411 4.371 3.960 0.001 0.000 0.254 147 G HA3 0.411 4.371 3.960 0.001 0.000 0.254 147 G C -1.132 173.909 174.900 0.235 0.000 1.277 147 G CA -0.175 45.072 45.100 0.246 0.000 0.909 147 G HN 0.321 nan 8.290 nan 0.000 0.502 148 V N 3.509 123.522 119.914 0.165 0.000 2.417 148 V HA 0.365 4.485 4.120 0.001 0.000 0.291 148 V C 0.225 176.359 176.094 0.066 0.000 1.024 148 V CA -0.894 61.490 62.300 0.140 0.000 0.861 148 V CB 1.511 33.407 31.823 0.122 0.000 0.985 148 V HN 0.584 nan 8.190 nan 0.000 0.436 149 V N 5.241 125.176 119.914 0.036 0.000 2.383 149 V HA 0.488 4.608 4.120 0.001 0.000 0.275 149 V C 0.094 176.021 176.094 -0.278 0.000 1.036 149 V CA -0.166 62.035 62.300 -0.165 0.000 0.889 149 V CB 1.399 33.049 31.823 -0.288 0.000 0.985 149 V HN 1.054 nan 8.190 nan 0.000 0.459 150 E N 5.740 125.778 120.200 -0.269 0.000 2.301 150 E HA 0.438 4.788 4.350 0.001 0.000 0.275 150 E C -1.538 174.871 176.600 -0.319 0.000 1.030 150 E CA -0.527 55.771 56.400 -0.170 0.000 0.852 150 E CB 1.081 30.746 29.700 -0.058 0.000 1.060 150 E HN 0.676 nan 8.360 nan 0.000 0.401 151 F N 2.668 122.636 119.950 0.031 0.000 2.520 151 F HA 0.191 4.719 4.527 0.000 0.000 0.322 151 F C 0.277 176.082 175.800 0.008 0.000 1.103 151 F CA -1.053 56.946 58.000 -0.002 0.000 0.926 151 F CB 1.407 40.380 39.000 -0.045 0.000 1.154 151 F HN 0.536 nan 8.300 nan 0.000 0.453 152 D N 1.616 122.131 120.400 0.192 0.000 2.398 152 D HA 0.094 4.734 4.640 0.001 0.000 0.247 152 D C 0.951 177.307 176.300 0.094 0.000 1.227 152 D CA -0.439 53.628 54.000 0.112 0.000 0.980 152 D CB 0.702 41.545 40.800 0.071 0.000 1.106 152 D HN 0.485 nan 8.370 nan 0.000 0.493 153 K N -0.604 119.833 120.400 0.061 0.000 2.113 153 K HA -0.151 4.169 4.320 0.001 0.000 0.208 153 K C 0.686 177.302 176.600 0.026 0.000 1.047 153 K CA 1.200 57.511 56.287 0.041 0.000 0.928 153 K CB -0.023 32.496 32.500 0.032 0.000 0.716 153 K HN 0.335 nan 8.250 nan 0.000 0.446 154 N N -1.454 117.261 118.700 0.025 0.000 2.383 154 N HA 0.052 4.792 4.740 0.001 0.000 0.288 154 N C 0.772 176.283 175.510 0.000 0.000 1.320 154 N CA 0.566 53.621 53.050 0.007 0.000 0.941 154 N CB -0.207 38.286 38.487 0.009 0.000 1.078 154 N HN 0.126 nan 8.380 nan 0.000 0.509 155 G N -0.713 108.075 108.800 -0.020 0.000 3.518 155 G HA2 0.103 4.063 3.960 0.001 0.000 0.273 155 G HA3 0.103 4.063 3.960 0.001 0.000 0.273 155 G C -0.473 174.465 174.900 0.063 0.000 1.199 155 G CA -0.072 44.989 45.100 -0.065 0.000 0.899 155 G HN 0.317 nan 8.290 nan 0.000 0.533 156 T N 1.308 115.950 114.554 0.147 0.000 2.767 156 T HA 0.579 4.930 4.350 0.001 0.000 0.288 156 T C 0.531 175.380 174.700 0.248 0.000 0.963 156 T CA -0.338 61.870 62.100 0.180 0.000 1.019 156 T CB 1.912 70.830 68.868 0.083 0.000 0.923 156 T HN 0.314 nan 8.240 nan 0.000 0.468 157 A N 3.086 126.012 122.820 0.176 0.000 2.492 157 A HA 0.453 4.773 4.320 0.001 0.000 0.254 157 A C 1.136 178.677 177.584 -0.072 0.000 1.091 157 A CA -0.378 51.571 52.037 -0.146 0.000 0.768 157 A CB -0.558 18.329 19.000 -0.189 0.000 1.028 157 A HN 1.019 nan 8.150 nan 0.000 0.498 158 I N 0.253 120.762 120.570 -0.102 0.000 4.471 158 I HA 0.293 4.463 4.170 0.001 0.000 0.326 158 I C 0.546 176.633 176.117 -0.049 0.000 1.300 158 I CA 0.452 61.726 61.300 -0.044 0.000 1.237 158 I CB 0.211 38.206 38.000 -0.008 0.000 1.195 158 I HN 0.558 nan 8.210 nan 0.000 0.427 159 S N 0.857 116.506 115.700 -0.085 0.000 2.596 159 S HA 0.783 5.253 4.470 0.001 0.000 0.270 159 S C -1.309 173.249 174.600 -0.070 0.000 1.155 159 S CA -0.685 57.482 58.200 -0.054 0.000 0.827 159 S CB 2.237 65.421 63.200 -0.027 0.000 1.130 159 S HN 0.215 nan 8.310 nan 0.000 0.467 160 L N 0.971 122.180 121.223 -0.024 0.000 2.388 160 L HA 0.721 5.061 4.340 0.001 0.000 0.264 160 L C -0.729 176.156 176.870 0.025 0.000 0.998 160 L CA -0.521 54.320 54.840 0.001 0.000 0.817 160 L CB 2.321 44.396 42.059 0.027 0.000 1.338 160 L HN 0.807 nan 8.230 nan 0.000 0.414 161 E N 1.180 121.407 120.200 0.045 0.000 2.321 161 E HA 0.262 4.612 4.350 0.001 0.000 0.278 161 E C -1.601 175.042 176.600 0.072 0.000 0.902 161 E CA -0.835 55.595 56.400 0.051 0.000 0.758 161 E CB 3.177 32.903 29.700 0.043 0.000 1.213 161 E HN 0.387 nan 8.360 nan 0.000 0.426 162 E N 2.718 122.959 120.200 0.068 0.000 2.167 162 E HA 0.106 4.456 4.350 0.001 0.000 0.284 162 E C -0.973 175.665 176.600 0.063 0.000 1.016 162 E CA -0.195 56.254 56.400 0.081 0.000 0.817 162 E CB 0.368 30.112 29.700 0.073 0.000 1.080 162 E HN 0.395 nan 8.360 nan 0.000 0.397 163 K N 3.829 124.271 120.400 0.070 0.000 3.451 163 K HA -0.136 4.184 4.320 0.001 0.000 0.273 163 K C -2.175 174.443 176.600 0.030 0.000 0.944 163 K CA 0.551 56.859 56.287 0.036 0.000 0.734 163 K CB -1.344 31.162 32.500 0.009 0.000 1.437 163 K HN 0.562 nan 8.250 nan 0.000 0.454 164 P HA -0.030 nan 4.420 nan 0.000 0.271 164 P C 0.881 178.195 177.300 0.025 0.000 1.216 164 P CA -0.045 63.075 63.100 0.034 0.000 0.776 164 P CB 0.807 32.533 31.700 0.043 0.000 0.881 165 L N 1.714 122.948 121.223 0.019 0.000 2.156 165 L HA -0.082 4.259 4.340 0.001 0.000 0.208 165 L C 1.114 177.995 176.870 0.018 0.000 1.095 165 L CA 1.547 56.395 54.840 0.014 0.000 0.770 165 L CB -0.164 41.902 42.059 0.011 0.000 0.914 165 L HN 0.445 nan 8.230 nan 0.000 0.439 166 E N 0.342 120.555 120.200 0.022 0.000 2.969 166 E HA 0.203 4.553 4.350 0.001 0.000 0.213 166 E C -2.263 174.356 176.600 0.032 0.000 1.107 166 E CA -1.928 54.487 56.400 0.025 0.000 1.007 166 E CB 0.467 30.181 29.700 0.023 0.000 1.326 166 E HN 0.102 nan 8.360 nan 0.000 0.432 167 P HA -0.098 nan 4.420 nan 0.000 0.263 167 P C 0.114 177.444 177.300 0.050 0.000 1.168 167 P CA 0.268 63.396 63.100 0.047 0.000 0.759 167 P CB 0.841 32.572 31.700 0.051 0.000 0.782 168 K N 0.531 120.965 120.400 0.057 0.000 2.400 168 K HA 0.091 4.411 4.320 0.001 0.000 0.194 168 K C 0.856 177.512 176.600 0.093 0.000 1.033 168 K CA 0.400 56.725 56.287 0.063 0.000 1.021 168 K CB 0.225 32.755 32.500 0.050 0.000 0.808 168 K HN 0.692 nan 8.250 nan 0.000 0.505 169 S N -1.714 114.050 115.700 0.108 0.000 2.672 169 S HA 0.275 4.745 4.470 0.001 0.000 0.271 169 S C -0.685 173.957 174.600 0.070 0.000 1.171 169 S CA -1.063 57.234 58.200 0.161 0.000 0.817 169 S CB 0.744 64.137 63.200 0.322 0.000 1.150 169 S HN -0.010 nan 8.310 nan 0.000 0.478 170 N N -0.001 118.665 118.700 -0.057 0.000 2.251 170 N HA 0.187 4.927 4.740 0.001 0.000 0.217 170 N C -1.310 173.928 175.510 -0.453 0.000 1.124 170 N CA 0.214 53.052 53.050 -0.353 0.000 0.843 170 N CB 0.009 38.039 38.487 -0.762 0.000 1.024 170 N HN 0.534 nan 8.380 nan 0.000 0.501 171 Y N 1.130 121.461 120.300 0.052 0.000 2.404 171 Y HA 0.422 4.972 4.550 0.001 0.000 0.344 171 Y C 0.584 176.571 175.900 0.145 0.000 0.970 171 Y CA -0.827 57.361 58.100 0.145 0.000 1.180 171 Y CB 0.916 39.569 38.460 0.322 0.000 1.138 171 Y HN -0.053 nan 8.280 nan 0.000 0.510 172 A N 3.251 126.213 122.820 0.237 0.000 2.327 172 A HA 0.619 4.939 4.320 0.001 0.000 0.283 172 A C -0.559 177.103 177.584 0.130 0.000 1.127 172 A CA -0.665 51.496 52.037 0.206 0.000 0.810 172 A CB 0.445 19.501 19.000 0.093 0.000 1.066 172 A HN 0.540 nan 8.150 nan 0.000 0.492 173 V N 2.915 122.906 119.914 0.129 0.000 2.488 173 V HA 0.312 4.433 4.120 0.001 0.000 0.277 173 V C 1.218 177.226 176.094 -0.143 0.000 1.046 173 V CA 0.186 62.516 62.300 0.049 0.000 0.986 173 V CB 0.727 32.641 31.823 0.151 0.000 0.989 173 V HN 1.120 nan 8.190 nan 0.000 0.475 174 T N 1.957 116.255 114.554 -0.426 0.000 2.754 174 T HA 0.310 4.660 4.350 0.001 0.000 0.286 174 T C 1.107 175.536 174.700 -0.453 0.000 0.997 174 T CA 0.060 61.619 62.100 -0.901 0.000 0.982 174 T CB 1.140 69.336 68.868 -1.120 0.000 1.027 174 T HN 0.824 nan 8.240 nan 0.000 0.529 175 G N 0.073 108.757 108.800 -0.192 0.000 3.474 175 G HA2 0.422 4.383 3.960 0.001 0.000 0.269 175 G HA3 0.422 4.383 3.960 0.001 0.000 0.269 175 G C -0.385 174.403 174.900 -0.187 0.000 1.339 175 G CA -0.300 44.781 45.100 -0.032 0.000 1.258 175 G HN 0.665 nan 8.290 nan 0.000 0.560 176 L N 0.156 121.053 121.223 -0.544 0.000 2.381 176 L HA 0.753 5.093 4.340 0.001 0.000 0.274 176 L C -1.766 174.792 176.870 -0.520 0.000 0.988 176 L CA -1.608 52.989 54.840 -0.405 0.000 0.824 176 L CB 1.338 43.115 42.059 -0.470 0.000 1.263 176 L HN 0.137 nan 8.230 nan 0.000 0.410 177 Y N 4.234 124.454 120.300 -0.134 0.000 2.492 177 Y HA 0.659 5.209 4.550 0.000 0.000 0.346 177 Y C -1.071 174.502 175.900 -0.545 0.000 0.997 177 Y CA -0.617 57.355 58.100 -0.213 0.000 1.025 177 Y CB 2.058 40.481 38.460 -0.062 0.000 1.263 177 Y HN 0.398 nan 8.280 nan 0.000 0.454 178 F N 1.876 121.579 119.950 -0.412 0.000 2.520 178 F HA 0.644 5.171 4.527 0.000 0.000 0.322 178 F C -1.018 174.350 175.800 -0.720 0.000 1.103 178 F CA -1.216 56.571 58.000 -0.355 0.000 0.926 178 F CB 1.520 40.403 39.000 -0.196 0.000 1.154 178 F HN 0.348 nan 8.300 nan 0.000 0.453 179 Y N 0.717 121.063 120.300 0.077 0.000 2.524 179 Y HA 0.304 4.854 4.550 0.000 0.000 0.347 179 Y C -0.231 175.658 175.900 -0.018 0.000 1.005 179 Y CA -1.415 56.628 58.100 -0.094 0.000 1.025 179 Y CB 1.569 39.924 38.460 -0.174 0.000 1.275 179 Y HN 0.615 nan 8.280 nan 0.000 0.460 180 D N -0.425 120.066 120.400 0.151 0.000 2.398 180 D HA -0.051 4.589 4.640 0.001 0.000 0.264 180 D C 0.497 176.870 176.300 0.122 0.000 1.263 180 D CA -0.249 53.829 54.000 0.130 0.000 1.037 180 D CB 0.321 41.194 40.800 0.122 0.000 1.101 180 D HN 0.604 nan 8.370 nan 0.000 0.551 181 N N -0.999 117.746 118.700 0.075 0.000 2.515 181 N HA -0.116 4.625 4.740 0.001 0.000 0.185 181 N C 0.217 175.732 175.510 0.009 0.000 1.109 181 N CA 0.106 53.177 53.050 0.034 0.000 0.903 181 N CB 0.045 38.544 38.487 0.019 0.000 0.969 181 N HN 0.267 nan 8.380 nan 0.000 0.450 182 D N 0.407 120.828 120.400 0.035 0.000 2.310 182 D HA -0.094 4.546 4.640 0.001 0.000 0.212 182 D C 1.798 178.038 176.300 -0.100 0.000 0.965 182 D CA 0.215 54.200 54.000 -0.025 0.000 0.879 182 D CB 0.100 40.886 40.800 -0.024 0.000 0.921 182 D HN 0.077 nan 8.370 nan 0.000 0.510 183 V N 0.119 119.964 119.914 -0.115 0.000 2.490 183 V HA -0.199 3.921 4.120 0.001 0.000 0.250 183 V C 2.231 178.125 176.094 -0.333 0.000 1.061 183 V CA 1.121 63.197 62.300 -0.372 0.000 1.064 183 V CB -0.058 31.219 31.823 -0.910 0.000 0.670 183 V HN 0.010 nan 8.190 nan 0.000 0.461 184 V N -0.105 119.703 119.914 -0.177 0.000 2.295 184 V HA -0.280 3.841 4.120 0.001 0.000 0.246 184 V C 2.467 178.533 176.094 -0.046 0.000 1.049 184 V CA 2.408 64.681 62.300 -0.046 0.000 1.024 184 V CB -0.734 31.096 31.823 0.013 0.000 0.648 184 V HN 0.620 nan 8.190 nan 0.000 0.447 185 Q N -0.244 119.516 119.800 -0.067 0.000 2.084 185 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 185 Q C 2.113 178.065 176.000 -0.078 0.000 0.978 185 Q CA 2.021 57.788 55.803 -0.060 0.000 0.844 185 Q CB -0.406 28.294 28.738 -0.063 0.000 0.898 185 Q HN 0.603 nan 8.270 nan 0.000 0.426 186 M N -0.679 118.844 119.600 -0.127 0.000 2.082 186 M HA -0.247 4.234 4.480 0.001 0.000 0.258 186 M C 2.167 178.414 176.300 -0.087 0.000 1.069 186 M CA 1.847 57.064 55.300 -0.138 0.000 1.102 186 M CB -0.586 31.883 32.600 -0.218 0.000 1.336 186 M HN 0.340 nan 8.290 nan 0.000 0.404 187 A N 0.362 123.138 122.820 -0.073 0.000 1.877 187 A HA -0.176 4.144 4.320 0.001 0.000 0.216 187 A C 2.091 179.679 177.584 0.007 0.000 1.186 187 A CA 1.823 53.861 52.037 0.002 0.000 0.620 187 A CB -0.580 18.485 19.000 0.107 0.000 0.822 187 A HN 0.432 nan 8.150 nan 0.000 0.443 188 K N -0.201 120.200 120.400 0.001 0.000 2.280 188 K HA -0.078 4.243 4.320 0.001 0.000 0.202 188 K C 0.848 177.442 176.600 -0.009 0.000 1.047 188 K CA 1.227 57.515 56.287 0.002 0.000 0.942 188 K CB -0.070 32.431 32.500 0.002 0.000 0.739 188 K HN 0.404 nan 8.250 nan 0.000 0.457 189 N N 0.221 118.908 118.700 -0.023 0.000 2.280 189 N HA 0.051 4.792 4.740 0.001 0.000 0.192 189 N C 0.069 175.566 175.510 -0.022 0.000 1.109 189 N CA 0.211 53.246 53.050 -0.025 0.000 0.855 189 N CB 0.357 38.822 38.487 -0.037 0.000 0.974 189 N HN 0.100 nan 8.380 nan 0.000 0.482 190 L N 1.263 122.475 121.223 -0.018 0.000 2.439 190 L HA 0.122 4.463 4.340 0.001 0.000 0.269 190 L C 0.530 177.397 176.870 -0.006 0.000 1.179 190 L CA 0.095 54.927 54.840 -0.012 0.000 0.828 190 L CB 0.581 42.636 42.059 -0.005 0.000 1.106 190 L HN -0.216 nan 8.230 nan 0.000 0.467 191 K N 2.638 123.035 120.400 -0.004 0.000 2.208 191 K HA 0.495 4.816 4.320 0.001 0.000 0.247 191 K C -2.293 174.308 176.600 0.002 0.000 0.953 191 K CA -2.036 54.250 56.287 -0.001 0.000 0.837 191 K CB 1.184 33.682 32.500 -0.002 0.000 1.131 191 K HN 0.214 nan 8.250 nan 0.000 0.431 192 P HA -0.021 nan 4.420 nan 0.000 0.268 192 P C 0.106 177.410 177.300 0.007 0.000 1.208 192 P CA 0.035 63.139 63.100 0.006 0.000 0.777 192 P CB 0.434 32.137 31.700 0.005 0.000 0.875 193 S N 0.903 116.609 115.700 0.010 0.000 2.598 193 S HA 0.398 4.868 4.470 0.001 0.000 0.267 193 S C 1.361 175.966 174.600 0.009 0.000 1.189 193 S CA 0.031 58.237 58.200 0.011 0.000 1.010 193 S CB -0.169 63.041 63.200 0.016 0.000 1.084 193 S HN 0.437 nan 8.310 nan 0.000 0.541 194 A N -0.028 122.798 122.820 0.009 0.000 2.168 194 A HA 0.094 4.415 4.320 0.001 0.000 0.215 194 A C 2.058 179.646 177.584 0.006 0.000 1.152 194 A CA 0.399 52.440 52.037 0.007 0.000 0.716 194 A CB -0.601 18.403 19.000 0.007 0.000 0.794 194 A HN 0.776 nan 8.150 nan 0.000 0.465 195 R N -1.224 119.281 120.500 0.008 0.000 2.334 195 R HA 0.263 4.603 4.340 0.001 0.000 0.216 195 R C 1.050 177.353 176.300 0.006 0.000 0.905 195 R CA 0.477 56.581 56.100 0.007 0.000 1.064 195 R CB 0.069 30.374 30.300 0.009 0.000 1.046 195 R HN 0.582 nan 8.270 nan 0.000 0.508 196 G N 1.761 110.565 108.800 0.007 0.000 2.149 196 G HA2 -0.262 3.698 3.960 0.001 0.000 0.235 196 G HA3 -0.262 3.698 3.960 0.001 0.000 0.235 196 G C -0.396 174.508 174.900 0.007 0.000 1.018 196 G CA -0.163 44.940 45.100 0.006 0.000 0.728 196 G HN 0.381 nan 8.290 nan 0.000 0.508 197 E N -0.687 119.519 120.200 0.010 0.000 2.238 197 E HA 0.530 4.881 4.350 0.001 0.000 0.267 197 E C 0.171 176.779 176.600 0.013 0.000 0.887 197 E CA -1.040 55.367 56.400 0.012 0.000 0.769 197 E CB 1.610 31.320 29.700 0.017 0.000 1.187 197 E HN 0.216 nan 8.360 nan 0.000 0.416 198 L N 3.508 124.737 121.223 0.011 0.000 2.407 198 L HA 0.125 4.465 4.340 0.001 0.000 0.282 198 L C 0.303 177.183 176.870 0.017 0.000 1.110 198 L CA -0.017 54.831 54.840 0.012 0.000 0.863 198 L CB -0.141 41.924 42.059 0.010 0.000 1.207 198 L HN 0.280 nan 8.230 nan 0.000 0.454 199 E N 3.216 123.429 120.200 0.023 0.000 2.249 199 E HA 0.133 4.484 4.350 0.001 0.000 0.280 199 E C 0.865 177.484 176.600 0.032 0.000 1.016 199 E CA -0.313 56.107 56.400 0.033 0.000 0.830 199 E CB 2.738 32.462 29.700 0.040 0.000 1.081 199 E HN 0.579 nan 8.360 nan 0.000 0.395 200 I N 1.893 122.480 120.570 0.028 0.000 2.546 200 I HA -0.231 3.939 4.170 0.001 0.000 0.255 200 I C 1.530 177.678 176.117 0.051 0.000 1.163 200 I CA 0.968 62.266 61.300 -0.004 0.000 1.457 200 I CB 0.252 38.163 38.000 -0.149 0.000 1.092 200 I HN 0.442 nan 8.210 nan 0.000 0.434 201 T N 0.597 115.203 114.554 0.087 0.000 2.737 201 T HA -0.207 4.143 4.350 0.001 0.000 0.269 201 T C 1.409 176.159 174.700 0.083 0.000 1.040 201 T CA 1.712 63.877 62.100 0.108 0.000 1.142 201 T CB -0.337 68.591 68.868 0.100 0.000 0.861 201 T HN 0.383 nan 8.240 nan 0.000 0.456 202 D N 0.881 121.316 120.400 0.057 0.000 2.097 202 D HA -0.003 4.637 4.640 0.001 0.000 0.195 202 D C 2.092 178.415 176.300 0.037 0.000 0.989 202 D CA 0.718 54.741 54.000 0.038 0.000 0.827 202 D CB -0.443 40.369 40.800 0.021 0.000 0.966 202 D HN 0.349 nan 8.370 nan 0.000 0.456 203 I N 1.387 121.977 120.570 0.034 0.000 2.151 203 I HA -0.303 3.868 4.170 0.001 0.000 0.243 203 I C 1.961 178.186 176.117 0.181 0.000 1.080 203 I CA 1.038 62.360 61.300 0.037 0.000 1.339 203 I CB -0.291 37.684 38.000 -0.042 0.000 1.039 203 I HN -0.040 nan 8.210 nan 0.000 0.409 204 N N 0.367 119.192 118.700 0.208 0.000 2.223 204 N HA -0.177 4.564 4.740 0.001 0.000 0.185 204 N C 1.905 177.533 175.510 0.195 0.000 1.016 204 N CA 1.051 54.262 53.050 0.267 0.000 0.863 204 N CB -0.402 38.222 38.487 0.229 0.000 0.983 204 N HN 0.362 nan 8.380 nan 0.000 0.429 205 R N 0.709 121.281 120.500 0.120 0.000 2.090 205 R HA 0.086 4.426 4.340 0.001 0.000 0.228 205 R C 2.160 178.494 176.300 0.056 0.000 1.110 205 R CA 0.553 56.697 56.100 0.073 0.000 0.973 205 R CB -0.134 30.193 30.300 0.045 0.000 0.869 205 R HN 0.150 nan 8.270 nan 0.000 0.440 206 I N -0.094 120.495 120.570 0.033 0.000 2.091 206 I HA -0.370 3.800 4.170 0.001 0.000 0.239 206 I C 1.893 177.985 176.117 -0.041 0.000 1.061 206 I CA 1.750 63.023 61.300 -0.045 0.000 1.317 206 I CB -0.558 37.362 38.000 -0.134 0.000 1.031 206 I HN 0.214 nan 8.210 nan 0.000 0.401 207 Y N 0.058 120.366 120.300 0.014 0.000 2.165 207 Y HA -0.284 4.267 4.550 0.001 0.000 0.286 207 Y C 2.364 178.271 175.900 0.011 0.000 1.155 207 Y CA 1.416 59.529 58.100 0.021 0.000 1.164 207 Y CB -0.474 38.021 38.460 0.058 0.000 0.978 207 Y HN 0.140 nan 8.280 nan 0.000 0.513 208 L N 0.913 122.238 121.223 0.170 0.000 2.017 208 L HA -0.194 4.146 4.340 0.001 0.000 0.208 208 L C 2.440 179.339 176.870 0.049 0.000 1.073 208 L CA 2.616 57.508 54.840 0.086 0.000 0.745 208 L CB -1.273 40.818 42.059 0.054 0.000 0.894 208 L HN 0.322 nan 8.230 nan 0.000 0.432 209 E N -0.848 119.371 120.200 0.032 0.000 2.160 209 E HA -0.287 4.063 4.350 0.001 0.000 0.195 209 E C 2.017 178.620 176.600 0.005 0.000 0.991 209 E CA 1.653 58.059 56.400 0.010 0.000 0.810 209 E CB -0.919 28.780 29.700 -0.003 0.000 0.742 209 E HN 0.816 nan 8.360 nan 0.000 0.466 210 Q N -1.575 118.229 119.800 0.006 0.000 2.472 210 Q HA 0.259 4.599 4.340 0.001 0.000 0.208 210 Q C 1.335 177.350 176.000 0.024 0.000 0.958 210 Q CA 0.302 56.105 55.803 0.001 0.000 0.932 210 Q CB 0.369 29.093 28.738 -0.024 0.000 1.007 210 Q HN 0.704 nan 8.270 nan 0.000 0.508 211 G N 1.551 110.374 108.800 0.037 0.000 2.198 211 G HA2 -0.315 3.645 3.960 0.001 0.000 0.257 211 G HA3 -0.315 3.645 3.960 0.001 0.000 0.257 211 G C 0.402 175.333 174.900 0.051 0.000 1.042 211 G CA 0.277 45.398 45.100 0.035 0.000 0.791 211 G HN 0.353 nan 8.290 nan 0.000 0.502 212 R N -1.369 119.190 120.500 0.098 0.000 2.565 212 R HA 0.313 4.653 4.340 0.001 0.000 0.347 212 R C 0.287 176.650 176.300 0.105 0.000 1.010 212 R CA -0.481 55.693 56.100 0.123 0.000 1.126 212 R CB 0.713 31.146 30.300 0.222 0.000 1.331 212 R HN 0.331 nan 8.270 nan 0.000 0.552 213 L N 1.336 122.605 121.223 0.077 0.000 2.264 213 L HA 0.331 4.672 4.340 0.001 0.000 0.289 213 L C -0.483 176.356 176.870 -0.051 0.000 1.044 213 L CA 0.001 54.841 54.840 0.000 0.000 0.807 213 L CB 1.794 43.881 42.059 0.047 0.000 1.192 213 L HN -0.126 nan 8.230 nan 0.000 0.425 214 S N 4.022 119.651 115.700 -0.118 0.000 2.475 214 S HA 0.520 4.991 4.470 0.001 0.000 0.281 214 S C -0.436 174.058 174.600 -0.178 0.000 1.198 214 S CA -0.559 57.556 58.200 -0.141 0.000 1.063 214 S CB 1.195 64.279 63.200 -0.193 0.000 0.972 214 S HN 0.432 nan 8.310 nan 0.000 0.486 215 V N 3.549 123.395 119.914 -0.113 0.000 2.275 215 V HA 0.498 4.618 4.120 0.001 0.000 0.272 215 V C 0.393 176.426 176.094 -0.103 0.000 1.028 215 V CA -0.765 61.474 62.300 -0.101 0.000 0.810 215 V CB 0.546 32.382 31.823 0.022 0.000 1.043 215 V HN 0.963 nan 8.190 nan 0.000 0.453 216 A N 7.016 129.674 122.820 -0.270 0.000 2.363 216 A HA 0.758 5.078 4.320 0.001 0.000 0.270 216 A C 0.122 177.693 177.584 -0.023 0.000 1.121 216 A CA -0.445 51.473 52.037 -0.198 0.000 0.800 216 A CB 0.349 19.123 19.000 -0.376 0.000 1.052 216 A HN 0.650 nan 8.150 nan 0.000 0.493 217 M N 2.444 122.054 119.600 0.016 0.000 2.216 217 M HA 0.306 4.786 4.480 0.001 0.000 0.356 217 M C -0.186 176.215 176.300 0.168 0.000 1.205 217 M CA 0.036 55.378 55.300 0.071 0.000 1.122 217 M CB 0.691 33.277 32.600 -0.024 0.000 1.571 217 M HN 0.802 nan 8.290 nan 0.000 0.464 218 M N 2.529 122.278 119.600 0.249 0.000 2.044 218 M HA 0.516 4.996 4.480 0.001 0.000 0.333 218 M C 0.181 176.730 176.300 0.416 0.000 1.004 218 M CA -0.326 55.135 55.300 0.268 0.000 0.954 218 M CB 0.908 33.636 32.600 0.215 0.000 1.468 218 M HN 0.804 nan 8.290 nan 0.000 0.414 219 G N 3.267 112.327 108.800 0.433 0.000 2.653 219 G HA2 0.189 4.149 3.960 0.001 0.000 0.265 219 G HA3 0.189 4.149 3.960 0.001 0.000 0.265 219 G C 0.344 175.399 174.900 0.259 0.000 1.237 219 G CA -0.711 44.558 45.100 0.281 0.000 0.946 219 G HN 0.950 nan 8.290 nan 0.000 0.522 220 R N -0.514 120.034 120.500 0.080 0.000 2.285 220 R HA 0.064 4.405 4.340 0.001 0.000 0.213 220 R C 2.183 178.544 176.300 0.101 0.000 1.068 220 R CA 0.930 57.042 56.100 0.020 0.000 1.004 220 R CB -0.254 30.007 30.300 -0.065 0.000 0.873 220 R HN 0.448 nan 8.270 nan 0.000 0.467 221 G N 0.074 108.913 108.800 0.066 0.000 2.534 221 G HA2 -0.132 3.828 3.960 0.001 0.000 0.217 221 G HA3 -0.132 3.828 3.960 0.001 0.000 0.217 221 G C -0.102 174.773 174.900 -0.042 0.000 1.128 221 G CA 0.008 45.096 45.100 -0.020 0.000 0.784 221 G HN 0.218 nan 8.290 nan 0.000 0.542 222 Y N 0.278 120.728 120.300 0.249 0.000 2.301 222 Y HA 0.495 5.046 4.550 0.001 0.000 0.328 222 Y C 0.561 176.710 175.900 0.416 0.000 1.242 222 Y CA -0.493 57.784 58.100 0.295 0.000 1.323 222 Y CB 1.391 40.039 38.460 0.314 0.000 1.266 222 Y HN 0.103 nan 8.280 nan 0.000 0.527 223 A N 2.840 125.970 122.820 0.517 0.000 2.303 223 A HA 0.439 4.760 4.320 0.001 0.000 0.320 223 A C -1.952 175.716 177.584 0.139 0.000 1.192 223 A CA -0.492 51.722 52.037 0.296 0.000 0.821 223 A CB 0.191 19.235 19.000 0.074 0.000 1.188 223 A HN 0.773 nan 8.150 nan 0.000 0.492 224 W N 5.449 126.514 121.300 -0.391 0.000 2.336 224 W HA 0.583 5.243 4.660 0.001 0.000 0.315 224 W C -1.529 174.696 176.519 -0.489 0.000 1.016 224 W CA -1.233 55.733 57.345 -0.631 0.000 1.318 224 W CB 0.536 29.331 29.460 -1.109 0.000 1.247 224 W HN 0.573 nan 8.180 nan 0.000 0.414 225 L N 5.292 126.151 121.223 -0.607 0.000 2.395 225 L HA 0.176 4.517 4.340 0.001 0.000 0.269 225 L C 0.501 176.969 176.870 -0.669 0.000 1.133 225 L CA -0.327 54.169 54.840 -0.573 0.000 0.812 225 L CB 0.578 42.364 42.059 -0.455 0.000 1.125 225 L HN 0.300 nan 8.230 nan 0.000 0.452 226 D N 0.636 120.740 120.400 -0.492 0.000 2.280 226 D HA 0.133 4.774 4.640 0.001 0.000 0.243 226 D C 0.553 176.683 176.300 -0.284 0.000 1.129 226 D CA -0.259 53.491 54.000 -0.417 0.000 0.848 226 D CB 1.391 42.022 40.800 -0.281 0.000 1.107 226 D HN 0.593 nan 8.370 nan 0.000 0.471 227 T N -0.028 114.378 114.554 -0.246 0.000 3.174 227 T HA 0.281 4.631 4.350 0.001 0.000 0.269 227 T C 1.594 176.220 174.700 -0.124 0.000 1.017 227 T CA -0.006 61.996 62.100 -0.162 0.000 0.899 227 T CB 0.495 69.281 68.868 -0.137 0.000 1.077 227 T HN 0.271 nan 8.240 nan 0.000 0.552 228 G N 2.290 111.013 108.800 -0.128 0.000 2.408 228 G HA2 0.124 4.084 3.960 0.001 0.000 0.217 228 G HA3 0.124 4.084 3.960 0.001 0.000 0.217 228 G C 0.862 175.680 174.900 -0.136 0.000 1.150 228 G CA 1.080 46.112 45.100 -0.113 0.000 0.776 228 G HN 0.763 nan 8.290 nan 0.000 0.542 229 T N -4.436 110.038 114.554 -0.133 0.000 2.940 229 T HA 0.447 4.797 4.350 0.001 0.000 0.288 229 T C 0.813 175.426 174.700 -0.145 0.000 1.045 229 T CA -0.458 61.544 62.100 -0.162 0.000 1.018 229 T CB 1.668 70.483 68.868 -0.088 0.000 1.151 229 T HN 0.220 nan 8.240 nan 0.000 0.529 230 H N -0.397 118.659 119.070 -0.023 0.000 2.352 230 H HA -0.095 4.462 4.556 0.001 0.000 0.299 230 H C 2.364 177.676 175.328 -0.028 0.000 1.097 230 H CA 2.033 58.067 56.048 -0.024 0.000 1.311 230 H CB 0.092 29.844 29.762 -0.018 0.000 1.377 230 H HN 0.621 nan 8.280 nan 0.000 0.504 231 Q N 0.893 120.742 119.800 0.082 0.000 2.079 231 Q HA -0.144 4.196 4.340 0.001 0.000 0.200 231 Q C 2.461 178.460 176.000 -0.001 0.000 0.974 231 Q CA 1.914 57.738 55.803 0.036 0.000 0.840 231 Q CB -0.253 28.498 28.738 0.021 0.000 0.898 231 Q HN 0.448 nan 8.270 nan 0.000 0.430 232 S N -0.515 115.168 115.700 -0.030 0.000 2.402 232 S HA -0.122 4.349 4.470 0.001 0.000 0.229 232 S C 1.963 176.521 174.600 -0.071 0.000 1.021 232 S CA 1.048 59.209 58.200 -0.065 0.000 0.974 232 S CB -0.583 62.557 63.200 -0.099 0.000 0.800 232 S HN 0.453 nan 8.310 nan 0.000 0.484 233 L N 0.835 122.028 121.223 -0.051 0.000 2.012 233 L HA -0.084 4.256 4.340 0.001 0.000 0.210 233 L C 2.657 179.513 176.870 -0.024 0.000 1.073 233 L CA 1.669 56.484 54.840 -0.042 0.000 0.748 233 L CB -0.615 41.440 42.059 -0.007 0.000 0.891 233 L HN 0.331 nan 8.230 nan 0.000 0.431 234 I N -0.547 120.022 120.570 -0.002 0.000 2.226 234 I HA -0.284 3.886 4.170 0.001 0.000 0.245 234 I C 2.422 178.535 176.117 -0.006 0.000 1.100 234 I CA 1.399 62.701 61.300 0.004 0.000 1.374 234 I CB -0.332 37.674 38.000 0.010 0.000 1.057 234 I HN 0.302 nan 8.210 nan 0.000 0.413 235 E N 0.880 121.070 120.200 -0.016 0.000 2.106 235 E HA -0.185 4.165 4.350 0.001 0.000 0.192 235 E C 2.341 178.936 176.600 -0.008 0.000 0.984 235 E CA 1.164 57.559 56.400 -0.009 0.000 0.806 235 E CB -0.154 29.532 29.700 -0.022 0.000 0.750 235 E HN 0.517 nan 8.360 nan 0.000 0.458 236 A N 0.965 123.749 122.820 -0.060 0.000 1.877 236 A HA -0.180 4.140 4.320 0.001 0.000 0.216 236 A C 2.349 179.916 177.584 -0.028 0.000 1.186 236 A CA 1.635 53.618 52.037 -0.091 0.000 0.620 236 A CB -0.458 18.437 19.000 -0.174 0.000 0.822 236 A HN 0.118 nan 8.150 nan 0.000 0.443 237 S N 0.571 116.260 115.700 -0.017 0.000 2.356 237 S HA -0.167 4.304 4.470 0.001 0.000 0.223 237 S C 1.954 176.536 174.600 -0.031 0.000 1.032 237 S CA 1.296 59.514 58.200 0.029 0.000 1.005 237 S CB -0.496 62.747 63.200 0.072 0.000 0.867 237 S HN 0.639 nan 8.310 nan 0.000 0.449 238 N N 0.838 119.519 118.700 -0.031 0.000 2.104 238 N HA -0.078 4.663 4.740 0.001 0.000 0.190 238 N C 1.447 176.896 175.510 -0.100 0.000 1.024 238 N CA 1.036 54.036 53.050 -0.083 0.000 0.853 238 N CB -0.515 37.951 38.487 -0.035 0.000 1.008 238 N HN 0.394 nan 8.380 nan 0.000 0.424 239 F N 1.578 121.433 119.950 -0.158 0.000 2.134 239 F HA -0.129 4.399 4.527 0.001 0.000 0.299 239 F C 2.095 177.763 175.800 -0.220 0.000 1.097 239 F CA 1.034 58.933 58.000 -0.167 0.000 1.264 239 F CB -0.022 38.894 39.000 -0.140 0.000 1.001 239 F HN -0.070 nan 8.300 nan 0.000 0.479 240 I N 0.434 121.010 120.570 0.011 0.000 2.252 240 I HA -0.205 3.966 4.170 0.001 0.000 0.245 240 I C 2.756 178.710 176.117 -0.272 0.000 1.102 240 I CA 1.360 62.627 61.300 -0.056 0.000 1.385 240 I CB -2.100 35.980 38.000 0.133 0.000 1.064 240 I HN 0.208 nan 8.210 nan 0.000 0.414 241 A N 0.551 123.045 122.820 -0.543 0.000 1.883 241 A HA -0.234 4.087 4.320 0.001 0.000 0.217 241 A C 2.450 179.723 177.584 -0.518 0.000 1.186 241 A CA 2.601 54.021 52.037 -1.028 0.000 0.624 241 A CB -1.161 17.127 19.000 -1.188 0.000 0.822 241 A HN 0.402 nan 8.150 nan 0.000 0.444 242 T N 0.510 114.824 114.554 -0.400 0.000 2.684 242 T HA -0.139 4.211 4.350 0.001 0.000 0.267 242 T C 1.821 176.340 174.700 -0.301 0.000 1.036 242 T CA 1.544 63.451 62.100 -0.322 0.000 1.148 242 T CB -0.335 68.329 68.868 -0.340 0.000 0.863 242 T HN 0.315 nan 8.240 nan 0.000 0.436 243 I N 1.536 121.876 120.570 -0.383 0.000 2.127 243 I HA -0.141 4.029 4.170 0.001 0.000 0.241 243 I C 2.458 178.478 176.117 -0.161 0.000 1.075 243 I CA 1.620 62.737 61.300 -0.304 0.000 1.334 243 I CB -1.215 36.527 38.000 -0.431 0.000 1.040 243 I HN 0.426 nan 8.210 nan 0.000 0.405 244 E N 0.228 120.342 120.200 -0.143 0.000 2.072 244 E HA -0.184 4.166 4.350 0.001 0.000 0.190 244 E C 1.984 178.560 176.600 -0.040 0.000 0.982 244 E CA 0.748 57.116 56.400 -0.052 0.000 0.803 244 E CB 0.018 29.744 29.700 0.043 0.000 0.755 244 E HN 0.441 nan 8.360 nan 0.000 0.453 245 E N 0.666 120.822 120.200 -0.073 0.000 2.208 245 E HA -0.134 4.216 4.350 0.001 0.000 0.193 245 E C 1.980 178.557 176.600 -0.038 0.000 0.988 245 E CA 0.577 56.955 56.400 -0.037 0.000 0.828 245 E CB -0.079 29.590 29.700 -0.053 0.000 0.763 245 E HN 0.026 nan 8.360 nan 0.000 0.478 246 R N 1.605 122.066 120.500 -0.065 0.000 2.066 246 R HA -0.091 4.249 4.340 0.001 0.000 0.232 246 R C 1.949 178.238 176.300 -0.019 0.000 1.131 246 R CA 1.724 57.795 56.100 -0.048 0.000 0.955 246 R CB -0.269 29.987 30.300 -0.074 0.000 0.851 246 R HN 0.150 nan 8.270 nan 0.000 0.432 247 Q N -1.204 118.590 119.800 -0.011 0.000 2.354 247 Q HA 0.204 4.545 4.340 0.001 0.000 0.203 247 Q C 0.779 176.805 176.000 0.044 0.000 0.933 247 Q CA 0.596 56.412 55.803 0.021 0.000 0.901 247 Q CB 0.465 29.226 28.738 0.039 0.000 1.007 247 Q HN 0.589 nan 8.270 nan 0.000 0.495 248 G N 1.283 110.105 108.800 0.037 0.000 2.198 248 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 248 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 248 G C -0.233 174.743 174.900 0.127 0.000 1.025 248 G CA 0.240 45.383 45.100 0.072 0.000 0.769 248 G HN 0.209 nan 8.290 nan 0.000 0.507 249 L N -1.049 120.210 121.223 0.061 0.000 2.371 249 L HA 0.620 4.961 4.340 0.001 0.000 0.262 249 L C 0.028 176.824 176.870 -0.123 0.000 1.006 249 L CA -1.302 53.592 54.840 0.090 0.000 0.818 249 L CB 1.883 44.026 42.059 0.141 0.000 1.354 249 L HN -0.132 nan 8.230 nan 0.000 0.415 250 K N 1.247 121.488 120.400 -0.265 0.000 2.123 250 K HA 0.524 4.844 4.320 0.001 0.000 0.259 250 K C -0.965 175.632 176.600 -0.005 0.000 0.960 250 K CA -0.710 55.431 56.287 -0.242 0.000 0.872 250 K CB 2.591 34.788 32.500 -0.505 0.000 1.079 250 K HN 0.205 nan 8.250 nan 0.000 0.440 251 V N 1.915 121.873 119.914 0.073 0.000 2.432 251 V HA 0.031 4.151 4.120 0.001 0.000 0.275 251 V C 0.261 176.419 176.094 0.108 0.000 1.043 251 V CA -0.284 62.124 62.300 0.179 0.000 0.925 251 V CB 0.868 32.860 31.823 0.282 0.000 0.985 251 V HN 0.936 nan 8.190 nan 0.000 0.466 252 S N 2.159 117.912 115.700 0.089 0.000 3.711 252 S HA -0.187 4.283 4.470 0.001 0.000 0.374 252 S C 0.185 174.720 174.600 -0.108 0.000 0.969 252 S CA 0.594 58.777 58.200 -0.029 0.000 1.198 252 S CB -1.207 61.938 63.200 -0.093 0.000 0.903 252 S HN 1.074 nan 8.310 nan 0.000 0.493 253 C N 2.137 121.403 119.300 -0.056 0.000 2.225 253 C HA 0.498 4.958 4.460 0.001 0.000 0.328 253 C C -0.498 174.386 174.990 -0.177 0.000 1.187 253 C CA -2.039 56.946 59.018 -0.055 0.000 1.665 253 C CB -0.041 27.643 27.740 -0.093 0.000 2.253 253 C HN 0.390 nan 8.230 nan 0.000 0.497 254 P HA -0.109 nan 4.420 nan 0.000 0.216 254 P C 1.182 178.074 177.300 -0.681 0.000 1.150 254 P CA 1.552 64.291 63.100 -0.602 0.000 0.837 254 P CB 0.213 31.229 31.700 -1.139 0.000 0.786 255 E N -0.222 119.530 120.200 -0.747 0.000 2.085 255 E HA -0.226 4.124 4.350 0.001 0.000 0.194 255 E C 2.068 178.544 176.600 -0.205 0.000 0.994 255 E CA 1.267 57.369 56.400 -0.496 0.000 0.801 255 E CB -0.642 28.912 29.700 -0.243 0.000 0.743 255 E HN 0.432 nan 8.360 nan 0.000 0.453 256 E N 0.491 120.610 120.200 -0.136 0.000 2.047 256 E HA -0.183 4.168 4.350 0.001 0.000 0.191 256 E C 2.035 178.610 176.600 -0.041 0.000 0.987 256 E CA 1.014 57.401 56.400 -0.021 0.000 0.799 256 E CB -0.089 29.644 29.700 0.054 0.000 0.752 256 E HN 0.244 nan 8.360 nan 0.000 0.449 257 I N 1.075 121.575 120.570 -0.116 0.000 2.286 257 I HA -0.262 3.909 4.170 0.001 0.000 0.248 257 I C 2.582 178.506 176.117 -0.322 0.000 1.115 257 I CA 0.986 62.183 61.300 -0.173 0.000 1.392 257 I CB -0.315 37.603 38.000 -0.138 0.000 1.065 257 I HN 0.206 nan 8.210 nan 0.000 0.418 258 A N 0.738 123.401 122.820 -0.262 0.000 1.877 258 A HA -0.272 4.049 4.320 0.001 0.000 0.216 258 A C 2.238 179.707 177.584 -0.192 0.000 1.186 258 A CA 1.612 53.486 52.037 -0.272 0.000 0.620 258 A CB -1.003 18.042 19.000 0.075 0.000 0.822 258 A HN 0.448 nan 8.150 nan 0.000 0.443 259 F N 0.602 120.430 119.950 -0.203 0.000 2.102 259 F HA -0.136 4.392 4.527 0.001 0.000 0.298 259 F C 2.376 178.069 175.800 -0.178 0.000 1.105 259 F CA 1.869 59.780 58.000 -0.149 0.000 1.239 259 F CB -0.307 38.618 39.000 -0.126 0.000 0.991 259 F HN 0.102 nan 8.300 nan 0.000 0.474 260 R N 0.168 120.500 120.500 -0.279 0.000 2.120 260 R HA -0.097 4.243 4.340 0.001 0.000 0.234 260 R C 1.861 177.941 176.300 -0.366 0.000 1.123 260 R CA 1.395 57.275 56.100 -0.367 0.000 0.975 260 R CB -0.227 29.958 30.300 -0.192 0.000 0.866 260 R HN 0.302 nan 8.270 nan 0.000 0.446 261 K N -0.805 119.328 120.400 -0.445 0.000 2.404 261 K HA 0.095 4.416 4.320 0.001 0.000 0.194 261 K C 0.722 177.136 176.600 -0.310 0.000 1.023 261 K CA 0.536 56.547 56.287 -0.459 0.000 1.094 261 K CB 0.911 32.933 32.500 -0.796 0.000 0.841 261 K HN 0.333 nan 8.250 nan 0.000 0.523 262 G N 1.188 109.826 108.800 -0.271 0.000 2.136 262 G HA2 -0.272 3.688 3.960 0.001 0.000 0.242 262 G HA3 -0.272 3.688 3.960 0.001 0.000 0.242 262 G C 0.622 175.631 174.900 0.181 0.000 0.989 262 G CA -0.016 45.046 45.100 -0.063 0.000 0.682 262 G HN 0.392 nan 8.290 nan 0.000 0.522 263 F N 0.327 120.293 119.950 0.027 0.000 2.186 263 F HA 0.198 4.725 4.527 0.000 0.000 0.299 263 F C 1.776 177.631 175.800 0.092 0.000 1.090 263 F CA 1.041 59.079 58.000 0.063 0.000 1.307 263 F CB -0.019 39.031 39.000 0.084 0.000 1.019 263 F HN 0.424 nan 8.300 nan 0.000 0.489 264 I N -2.017 118.726 120.570 0.288 0.000 2.969 264 I HA 0.429 4.599 4.170 0.001 0.000 0.307 264 I C -1.277 174.997 176.117 0.260 0.000 1.149 264 I CA -1.323 60.126 61.300 0.248 0.000 1.008 264 I CB 1.986 40.142 38.000 0.259 0.000 1.232 264 I HN -0.218 nan 8.210 nan 0.000 0.435 265 D N 2.940 123.466 120.400 0.211 0.000 2.478 265 D HA 0.282 4.923 4.640 0.001 0.000 0.263 265 D C 1.234 177.653 176.300 0.199 0.000 1.153 265 D CA -0.302 53.836 54.000 0.230 0.000 1.038 265 D CB 1.057 41.939 40.800 0.137 0.000 1.120 265 D HN 0.507 nan 8.370 nan 0.000 0.564 266 V N -1.602 118.421 119.914 0.181 0.000 2.287 266 V HA -0.260 3.860 4.120 0.001 0.000 0.248 266 V C 1.899 177.941 176.094 -0.088 0.000 1.053 266 V CA 1.911 64.189 62.300 -0.037 0.000 1.027 266 V CB -1.268 30.550 31.823 -0.008 0.000 0.646 266 V HN 0.579 nan 8.190 nan 0.000 0.447 267 E N 0.224 120.417 120.200 -0.012 0.000 2.077 267 E HA -0.287 4.063 4.350 0.001 0.000 0.193 267 E C 2.289 178.889 176.600 0.001 0.000 0.989 267 E CA 1.556 57.951 56.400 -0.009 0.000 0.800 267 E CB -0.237 29.476 29.700 0.021 0.000 0.746 267 E HN 0.686 nan 8.360 nan 0.000 0.452 268 Q N 0.953 120.770 119.800 0.028 0.000 2.046 268 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 268 Q C 2.121 178.141 176.000 0.034 0.000 0.975 268 Q CA 1.364 57.201 55.803 0.057 0.000 0.836 268 Q CB -0.225 28.575 28.738 0.104 0.000 0.896 268 Q HN 0.120 nan 8.270 nan 0.000 0.428 269 V N 0.781 120.666 119.914 -0.048 0.000 2.343 269 V HA -0.271 3.850 4.120 0.001 0.000 0.247 269 V C 2.332 178.360 176.094 -0.111 0.000 1.051 269 V CA 2.235 64.455 62.300 -0.132 0.000 1.036 269 V CB -0.550 31.012 31.823 -0.435 0.000 0.654 269 V HN 0.357 nan 8.190 nan 0.000 0.451 270 R N 0.028 120.438 120.500 -0.150 0.000 2.091 270 R HA -0.212 4.129 4.340 0.001 0.000 0.238 270 R C 2.425 178.767 176.300 0.071 0.000 1.136 270 R CA 1.738 57.802 56.100 -0.059 0.000 0.959 270 R CB -0.379 29.860 30.300 -0.102 0.000 0.856 270 R HN 0.444 nan 8.270 nan 0.000 0.437 271 K N 0.901 121.334 120.400 0.055 0.000 2.032 271 K HA -0.136 4.184 4.320 0.001 0.000 0.209 271 K C 1.988 178.649 176.600 0.101 0.000 1.048 271 K CA 1.327 57.660 56.287 0.078 0.000 0.927 271 K CB -0.053 32.489 32.500 0.070 0.000 0.712 271 K HN 0.109 nan 8.250 nan 0.000 0.441 272 L N -0.107 121.186 121.223 0.116 0.000 2.109 272 L HA -0.104 4.237 4.340 0.001 0.000 0.207 272 L C 2.523 179.497 176.870 0.173 0.000 1.086 272 L CA 0.975 55.916 54.840 0.168 0.000 0.760 272 L CB -0.486 41.710 42.059 0.228 0.000 0.910 272 L HN 0.239 nan 8.230 nan 0.000 0.437 273 A N 0.017 122.926 122.820 0.149 0.000 1.902 273 A HA -0.155 4.166 4.320 0.001 0.000 0.217 273 A C 2.363 180.043 177.584 0.161 0.000 1.181 273 A CA 1.800 53.942 52.037 0.174 0.000 0.623 273 A CB -0.863 18.249 19.000 0.188 0.000 0.818 273 A HN 0.171 nan 8.150 nan 0.000 0.443 274 V N 1.180 121.179 119.914 0.141 0.000 2.282 274 V HA -0.192 3.929 4.120 0.001 0.000 0.249 274 V C -0.113 176.026 176.094 0.076 0.000 1.057 274 V CA 2.465 64.821 62.300 0.094 0.000 1.032 274 V CB -1.716 30.154 31.823 0.078 0.000 0.645 274 V HN 0.509 nan 8.190 nan 0.000 0.447 275 P HA -0.080 nan 4.420 nan 0.000 0.228 275 P C 1.329 178.673 177.300 0.073 0.000 1.151 275 P CA 1.281 64.421 63.100 0.066 0.000 0.770 275 P CB -0.008 31.731 31.700 0.066 0.000 0.786 276 L N -1.392 119.896 121.223 0.108 0.000 2.640 276 L HA 0.250 4.590 4.340 0.001 0.000 0.230 276 L C 2.161 179.103 176.870 0.120 0.000 1.123 276 L CA -0.097 54.816 54.840 0.122 0.000 0.900 276 L CB -0.166 42.025 42.059 0.218 0.000 1.146 276 L HN -0.154 nan 8.230 nan 0.000 0.484 277 I N 0.154 120.779 120.570 0.092 0.000 3.176 277 I HA -0.179 3.992 4.170 0.001 0.000 0.275 277 I C 2.106 178.249 176.117 0.043 0.000 1.298 277 I CA 0.712 62.054 61.300 0.069 0.000 1.445 277 I CB 0.030 38.048 38.000 0.031 0.000 1.075 277 I HN 0.232 nan 8.210 nan 0.000 0.482 278 K N 1.086 121.509 120.400 0.039 0.000 2.097 278 K HA -0.125 4.196 4.320 0.001 0.000 0.205 278 K C 0.704 177.323 176.600 0.031 0.000 1.050 278 K CA 0.869 57.171 56.287 0.024 0.000 0.938 278 K CB -0.292 32.217 32.500 0.015 0.000 0.718 278 K HN 0.499 nan 8.250 nan 0.000 0.442 279 N N -0.677 118.052 118.700 0.049 0.000 2.741 279 N HA 0.043 4.784 4.740 0.001 0.000 0.310 279 N C 0.416 175.976 175.510 0.084 0.000 1.295 279 N CA -0.580 52.502 53.050 0.052 0.000 0.893 279 N CB -0.121 38.387 38.487 0.036 0.000 1.247 279 N HN -0.233 nan 8.380 nan 0.000 0.596 280 N N -1.110 117.635 118.700 0.076 0.000 2.205 280 N HA -0.199 4.541 4.740 0.001 0.000 0.186 280 N C 1.032 176.616 175.510 0.124 0.000 1.015 280 N CA 1.023 54.125 53.050 0.086 0.000 0.862 280 N CB -0.297 38.221 38.487 0.052 0.000 0.986 280 N HN 0.483 nan 8.380 nan 0.000 0.429 281 Y N 1.429 121.744 120.300 0.025 0.000 2.097 281 Y HA -0.194 4.357 4.550 0.001 0.000 0.282 281 Y C 2.539 178.521 175.900 0.137 0.000 1.152 281 Y CA 2.105 60.236 58.100 0.051 0.000 1.136 281 Y CB -0.648 37.824 38.460 0.020 0.000 0.975 281 Y HN -0.007 nan 8.280 nan 0.000 0.498 282 G N -1.332 107.648 108.800 0.301 0.000 2.430 282 G HA2 -0.168 3.793 3.960 0.001 0.000 0.216 282 G HA3 -0.168 3.793 3.960 0.001 0.000 0.216 282 G C 1.355 176.359 174.900 0.173 0.000 1.146 282 G CA 0.593 45.835 45.100 0.237 0.000 0.793 282 G HN 0.467 nan 8.290 nan 0.000 0.537 283 Q N -0.901 118.987 119.800 0.146 0.000 2.170 283 Q HA -0.125 4.216 4.340 0.001 0.000 0.203 283 Q C 2.135 178.223 176.000 0.145 0.000 0.976 283 Q CA 1.211 57.087 55.803 0.122 0.000 0.858 283 Q CB -0.296 28.491 28.738 0.083 0.000 0.907 283 Q HN 0.632 nan 8.270 nan 0.000 0.433 284 Y N 1.144 121.443 120.300 -0.002 0.000 2.181 284 Y HA -0.197 4.353 4.550 0.001 0.000 0.288 284 Y C 1.725 177.588 175.900 -0.062 0.000 1.146 284 Y CA 1.325 59.398 58.100 -0.046 0.000 1.164 284 Y CB -0.097 38.287 38.460 -0.126 0.000 0.982 284 Y HN 0.000 nan 8.280 nan 0.000 0.515 285 L N -1.338 119.873 121.223 -0.020 0.000 2.056 285 L HA -0.229 4.111 4.340 0.001 0.000 0.207 285 L C 2.280 179.032 176.870 -0.197 0.000 1.078 285 L CA 1.688 56.429 54.840 -0.164 0.000 0.749 285 L CB -0.832 41.202 42.059 -0.042 0.000 0.901 285 L HN 0.283 nan 8.230 nan 0.000 0.433 286 Y N 1.089 121.305 120.300 -0.140 0.000 2.145 286 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 286 Y C 2.548 178.351 175.900 -0.161 0.000 1.145 286 Y CA 1.640 59.659 58.100 -0.134 0.000 1.148 286 Y CB 0.018 38.440 38.460 -0.063 0.000 0.981 286 Y HN -0.014 nan 8.280 nan 0.000 0.507 287 K N -0.382 120.050 120.400 0.054 0.000 2.283 287 K HA -0.171 4.149 4.320 0.001 0.000 0.202 287 K C 2.063 178.566 176.600 -0.162 0.000 1.048 287 K CA 1.243 57.522 56.287 -0.013 0.000 0.948 287 K CB -0.178 32.320 32.500 -0.003 0.000 0.742 287 K HN 0.446 nan 8.250 nan 0.000 0.458 288 M N 0.262 119.684 119.600 -0.297 0.000 2.149 288 M HA -0.163 4.317 4.480 0.001 0.000 0.261 288 M C 1.692 177.866 176.300 -0.209 0.000 1.064 288 M CA 1.603 56.731 55.300 -0.286 0.000 1.102 288 M CB -0.323 32.040 32.600 -0.395 0.000 1.369 288 M HN 0.084 nan 8.290 nan 0.000 0.408 289 T N 0.188 114.508 114.554 -0.390 0.000 3.055 289 T HA 0.041 4.391 4.350 0.001 0.000 0.265 289 T C 0.268 174.860 174.700 -0.179 0.000 1.111 289 T CA 0.802 62.673 62.100 -0.380 0.000 1.118 289 T CB 0.142 68.642 68.868 -0.613 0.000 0.909 289 T HN 0.271 nan 8.240 nan 0.000 0.501 290 K N 1.201 121.514 120.400 -0.146 0.000 2.579 290 K HA 0.431 4.752 4.320 0.001 0.000 0.257 290 K C -1.799 174.792 176.600 -0.016 0.000 0.950 290 K CA -0.538 55.715 56.287 -0.057 0.000 0.862 290 K CB 2.466 34.936 32.500 -0.051 0.000 1.317 290 K HN -0.070 nan 8.250 nan 0.000 0.436 291 D N 0.000 120.399 120.400 -0.002 0.000 6.856 291 D HA 0.000 4.640 4.640 0.001 0.000 0.175 291 D CA 0.000 54.001 54.000 0.001 0.000 0.868 291 D CB 0.000 40.804 40.800 0.007 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683