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 2v81_1_A DATA FIRST_RESID 2 DATA SEQUENCE QWQTKLPLIA ILRGITPDEA LAHVGAVIDA GFDAVEIPLN SPQWEQSIPA DATA SEQUENCE IVDAYGDKAL IGAGTVLKPE QVDALARXGC QLIVTPNIHS EVIRRAVGYG DATA SEQUENCE XTVCPGCATA TEAFTALEAG AQALKIFPSS AFGPQYIKAL KAVLPSDIAV DATA SEQUENCE FAVGGVTPEN LAQWIDAGCA GAGLGSDLYR AGQSVERTAQ QAAAFVKAYR DATA SEQUENCE EAVQL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.142 176.000 0.236 0.000 1.003 2 Q CA 0.000 55.901 55.803 0.163 0.000 1.022 2 Q CB 0.000 28.811 28.738 0.121 0.000 1.108 3 W N 2.748 124.099 121.300 0.086 0.000 2.223 3 W HA 0.029 4.692 4.660 0.004 0.000 0.334 3 W C 0.148 176.707 176.519 0.067 0.000 1.334 3 W CA 0.851 58.265 57.345 0.115 0.000 1.246 3 W CB 0.718 30.287 29.460 0.182 0.000 1.184 3 W HN 0.710 nan 8.180 nan 0.000 0.563 4 Q N 3.044 122.526 119.800 -0.529 0.000 2.222 4 Q HA 0.013 4.352 4.340 -0.000 0.000 0.206 4 Q C 0.599 176.363 176.000 -0.393 0.000 0.877 4 Q CA 0.241 55.812 55.803 -0.388 0.000 0.958 4 Q CB 0.536 29.058 28.738 -0.360 0.000 1.075 4 Q HN 0.366 nan 8.270 nan 0.000 0.483 5 T N -4.411 109.887 114.554 -0.426 0.000 2.930 5 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 5 T C 0.755 175.517 174.700 0.105 0.000 1.052 5 T CA -0.855 61.185 62.100 -0.101 0.000 1.017 5 T CB 1.901 70.769 68.868 0.000 0.000 1.137 5 T HN -0.100 nan 8.240 nan 0.000 0.511 6 K N -0.440 120.003 120.400 0.072 0.000 2.103 6 K HA 0.049 4.369 4.320 -0.000 0.000 0.207 6 K C 0.374 177.019 176.600 0.075 0.000 1.048 6 K CA 0.969 57.299 56.287 0.071 0.000 0.930 6 K CB -0.224 32.300 32.500 0.040 0.000 0.716 6 K HN 0.381 nan 8.250 nan 0.000 0.444 7 L N 1.294 122.547 121.223 0.050 0.000 2.372 7 L HA 0.263 4.603 4.340 -0.000 0.000 0.274 7 L C -2.642 174.176 176.870 -0.086 0.000 0.988 7 L CA -2.273 52.491 54.840 -0.126 0.000 0.833 7 L CB 1.812 43.705 42.059 -0.276 0.000 1.236 7 L HN -0.167 nan 8.230 nan 0.000 0.410 8 P HA 0.171 nan 4.420 nan 0.000 0.220 8 P C -1.062 176.060 177.300 -0.297 0.000 1.778 8 P CA 0.219 63.141 63.100 -0.298 0.000 0.912 8 P CB -0.350 31.151 31.700 -0.333 0.000 1.861 9 L N 1.072 122.120 121.223 -0.293 0.000 2.376 9 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 9 L C 0.275 177.138 176.870 -0.011 0.000 0.987 9 L CA -0.968 53.729 54.840 -0.239 0.000 0.828 9 L CB 2.310 44.053 42.059 -0.526 0.000 1.249 9 L HN -0.094 nan 8.230 nan 0.000 0.409 10 I N 3.028 123.610 120.570 0.020 0.000 2.304 10 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 10 I C 0.603 176.767 176.117 0.080 0.000 1.018 10 I CA -0.300 61.028 61.300 0.047 0.000 1.260 10 I CB 1.703 39.620 38.000 -0.138 0.000 1.390 10 I HN 0.649 nan 8.210 nan 0.000 0.475 11 A N 8.328 131.197 122.820 0.081 0.000 2.404 11 A HA 0.572 4.891 4.320 -0.000 0.000 0.273 11 A C -0.193 177.290 177.584 -0.169 0.000 1.144 11 A CA -0.122 51.794 52.037 -0.202 0.000 0.806 11 A CB -0.159 18.535 19.000 -0.511 0.000 1.080 11 A HN 0.694 nan 8.150 nan 0.000 0.509 12 I N 3.494 123.967 120.570 -0.163 0.000 2.339 12 I HA 0.225 4.394 4.170 -0.000 0.000 0.290 12 I C -0.421 175.618 176.117 -0.130 0.000 0.994 12 I CA -0.139 61.078 61.300 -0.138 0.000 1.191 12 I CB 1.432 39.361 38.000 -0.117 0.000 1.343 12 I HN 0.511 nan 8.210 nan 0.000 0.458 13 L N 6.861 127.970 121.223 -0.189 0.000 2.719 13 L HA 0.403 4.743 4.340 -0.000 0.000 0.236 13 L C 0.524 177.292 176.870 -0.170 0.000 1.221 13 L CA -0.362 54.276 54.840 -0.337 0.000 1.048 13 L CB 0.044 41.749 42.059 -0.589 0.000 1.364 13 L HN 0.574 nan 8.230 nan 0.000 0.447 14 R N 1.429 121.955 120.500 0.044 0.000 2.421 14 R HA 0.251 4.591 4.340 -0.000 0.000 0.305 14 R C 1.072 177.463 176.300 0.151 0.000 1.039 14 R CA 1.121 57.257 56.100 0.061 0.000 1.003 14 R CB 0.412 30.739 30.300 0.045 0.000 0.959 14 R HN 0.693 nan 8.270 nan 0.000 0.427 15 G N 4.218 113.069 108.800 0.084 0.000 2.143 15 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.249 15 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.249 15 G C 0.229 175.202 174.900 0.122 0.000 0.981 15 G CA 0.093 45.253 45.100 0.100 0.000 0.665 15 G HN 0.662 nan 8.290 nan 0.000 0.528 16 I N 2.090 122.699 120.570 0.065 0.000 2.836 16 I HA 0.458 4.628 4.170 -0.000 0.000 0.285 16 I C 1.299 177.415 176.117 -0.001 0.000 1.174 16 I CA 0.758 62.042 61.300 -0.027 0.000 1.405 16 I CB 0.793 38.599 38.000 -0.324 0.000 1.385 16 I HN 0.377 nan 8.210 nan 0.000 0.594 17 T N 2.997 117.554 114.554 0.005 0.000 2.945 17 T HA 0.470 4.820 4.350 -0.000 0.000 0.286 17 T C -1.979 172.729 174.700 0.013 0.000 1.025 17 T CA -1.734 60.376 62.100 0.018 0.000 1.039 17 T CB 1.515 70.399 68.868 0.026 0.000 1.068 17 T HN 0.359 nan 8.240 nan 0.000 0.497 18 P HA -0.120 nan 4.420 nan 0.000 0.216 18 P C 1.309 178.623 177.300 0.023 0.000 1.150 18 P CA 1.136 64.243 63.100 0.011 0.000 0.837 18 P CB -0.031 31.667 31.700 -0.004 0.000 0.786 19 D N 0.094 120.510 120.400 0.027 0.000 2.310 19 D HA -0.173 4.467 4.640 -0.000 0.000 0.212 19 D C 1.226 177.565 176.300 0.065 0.000 0.965 19 D CA 0.989 55.012 54.000 0.038 0.000 0.879 19 D CB -0.406 40.414 40.800 0.033 0.000 0.921 19 D HN 0.418 nan 8.370 nan 0.000 0.510 20 E N -0.236 120.013 120.200 0.081 0.000 2.562 20 E HA 0.376 4.726 4.350 -0.000 0.000 0.214 20 E C 1.630 178.335 176.600 0.175 0.000 0.979 20 E CA 0.005 56.499 56.400 0.158 0.000 1.002 20 E CB 0.347 30.166 29.700 0.198 0.000 1.048 20 E HN 0.162 nan 8.360 nan 0.000 0.488 21 A N 2.144 125.014 122.820 0.082 0.000 1.877 21 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 21 A C 2.251 179.901 177.584 0.109 0.000 1.186 21 A CA 0.984 53.052 52.037 0.051 0.000 0.620 21 A CB -0.632 18.386 19.000 0.030 0.000 0.822 21 A HN 0.272 nan 8.150 nan 0.000 0.443 22 L N -0.933 120.375 121.223 0.141 0.000 2.083 22 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 22 L C 3.074 180.062 176.870 0.197 0.000 1.083 22 L CA 1.144 56.123 54.840 0.232 0.000 0.752 22 L CB -0.704 41.449 42.059 0.156 0.000 0.899 22 L HN 0.476 nan 8.230 nan 0.000 0.433 23 A N -0.886 122.005 122.820 0.117 0.000 1.897 23 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 23 A C 2.095 179.640 177.584 -0.065 0.000 1.181 23 A CA 1.110 53.163 52.037 0.026 0.000 0.620 23 A CB -0.704 18.285 19.000 -0.017 0.000 0.821 23 A HN 0.418 nan 8.150 nan 0.000 0.443 24 H N -0.964 118.088 119.070 -0.030 0.000 2.428 24 H HA -0.026 4.529 4.556 -0.000 0.000 0.296 24 H C 2.222 177.445 175.328 -0.175 0.000 1.062 24 H CA 1.550 57.548 56.048 -0.084 0.000 1.350 24 H CB -0.004 29.688 29.762 -0.116 0.000 1.403 24 H HN 0.322 nan 8.280 nan 0.000 0.533 25 V N 0.404 120.263 119.914 -0.092 0.000 2.379 25 V HA -0.134 3.985 4.120 -0.000 0.000 0.245 25 V C 2.795 178.601 176.094 -0.480 0.000 1.044 25 V CA 1.624 63.749 62.300 -0.292 0.000 1.036 25 V CB -0.960 30.691 31.823 -0.287 0.000 0.664 25 V HN 0.496 nan 8.190 nan 0.000 0.453 26 G N -0.055 108.495 108.800 -0.417 0.000 2.469 26 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 26 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 26 G C 1.763 176.570 174.900 -0.156 0.000 1.150 26 G CA 1.221 46.153 45.100 -0.279 0.000 0.763 26 G HN 0.608 nan 8.290 nan 0.000 0.561 27 A N 0.450 123.195 122.820 -0.125 0.000 1.902 27 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 27 A C 2.740 180.279 177.584 -0.075 0.000 1.181 27 A CA 2.674 54.661 52.037 -0.083 0.000 0.623 27 A CB -0.830 18.114 19.000 -0.093 0.000 0.818 27 A HN 0.951 nan 8.150 nan 0.000 0.443 28 V N -1.813 118.011 119.914 -0.149 0.000 2.358 28 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 28 V C 2.232 178.333 176.094 0.011 0.000 1.047 28 V CA 1.920 64.102 62.300 -0.197 0.000 1.035 28 V CB -0.907 30.580 31.823 -0.559 0.000 0.658 28 V HN 0.452 nan 8.190 nan 0.000 0.452 29 I N 0.882 121.412 120.570 -0.066 0.000 2.202 29 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 29 I C 2.445 178.585 176.117 0.038 0.000 1.091 29 I CA 1.983 63.278 61.300 -0.009 0.000 1.368 29 I CB -0.625 37.285 38.000 -0.149 0.000 1.058 29 I HN 0.263 nan 8.210 nan 0.000 0.410 30 D N 1.086 121.493 120.400 0.012 0.000 2.228 30 D HA -0.167 4.473 4.640 -0.000 0.000 0.203 30 D C 2.040 178.381 176.300 0.069 0.000 0.988 30 D CA 1.456 55.479 54.000 0.039 0.000 0.864 30 D CB -0.103 40.712 40.800 0.026 0.000 0.928 30 D HN 0.391 nan 8.370 nan 0.000 0.469 31 A N -0.785 122.099 122.820 0.106 0.000 2.218 31 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 31 A C 1.751 179.431 177.584 0.160 0.000 1.168 31 A CA 1.126 53.253 52.037 0.149 0.000 0.804 31 A CB 0.152 19.276 19.000 0.207 0.000 0.834 31 A HN 0.264 nan 8.150 nan 0.000 0.482 32 G N -2.345 106.544 108.800 0.148 0.000 2.175 32 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.182 32 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.182 32 G C -0.069 174.856 174.900 0.043 0.000 1.003 32 G CA -0.284 44.864 45.100 0.079 0.000 0.666 32 G HN 0.215 nan 8.290 nan 0.000 0.506 33 F N 2.007 121.952 119.950 -0.009 0.000 2.471 33 F HA 0.472 4.997 4.527 -0.002 0.000 0.353 33 F C 1.148 176.939 175.800 -0.015 0.000 1.113 33 F CA 0.764 58.752 58.000 -0.021 0.000 1.262 33 F CB 1.205 40.179 39.000 -0.043 0.000 1.146 33 F HN 0.195 nan 8.300 nan 0.000 0.578 34 D N 0.684 121.179 120.400 0.159 0.000 2.651 34 D HA 0.364 5.003 4.640 -0.000 0.000 0.280 34 D C -0.774 175.608 176.300 0.137 0.000 1.496 34 D CA -0.152 53.918 54.000 0.117 0.000 0.792 34 D CB -0.087 40.755 40.800 0.070 0.000 1.144 34 D HN 0.433 nan 8.370 nan 0.000 0.470 35 A N 0.157 123.097 122.820 0.200 0.000 2.429 35 A HA 0.668 4.988 4.320 -0.000 0.000 0.289 35 A C -1.324 176.351 177.584 0.153 0.000 1.043 35 A CA -0.614 51.539 52.037 0.193 0.000 0.722 35 A CB 1.734 20.924 19.000 0.318 0.000 1.243 35 A HN 0.098 nan 8.150 nan 0.000 0.415 36 V N 2.001 121.951 119.914 0.059 0.000 2.888 36 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 36 V C -0.673 175.394 176.094 -0.044 0.000 1.114 36 V CA -0.593 61.694 62.300 -0.020 0.000 0.940 36 V CB 2.008 33.792 31.823 -0.065 0.000 1.021 36 V HN 1.146 nan 8.190 nan 0.000 0.426 37 E N 3.542 123.691 120.200 -0.084 0.000 2.367 37 E HA 0.780 5.129 4.350 -0.000 0.000 0.273 37 E C -1.524 175.004 176.600 -0.119 0.000 0.903 37 E CA -0.794 55.549 56.400 -0.095 0.000 0.764 37 E CB 2.591 32.229 29.700 -0.103 0.000 1.252 37 E HN 0.516 nan 8.360 nan 0.000 0.446 38 I N 2.309 122.815 120.570 -0.108 0.000 2.382 38 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 38 I C -2.290 173.746 176.117 -0.134 0.000 1.007 38 I CA -2.573 58.664 61.300 -0.105 0.000 1.142 38 I CB 1.759 39.728 38.000 -0.051 0.000 1.289 38 I HN 0.355 nan 8.210 nan 0.000 0.453 39 P HA 0.086 nan 4.420 nan 0.000 0.268 39 P C 0.765 177.920 177.300 -0.242 0.000 1.205 39 P CA -0.095 62.894 63.100 -0.185 0.000 0.771 39 P CB 0.634 32.254 31.700 -0.134 0.000 0.858 40 L N 1.839 122.814 121.223 -0.413 0.000 2.549 40 L HA -0.108 4.232 4.340 -0.000 0.000 0.229 40 L C 1.427 178.120 176.870 -0.294 0.000 1.158 40 L CA 0.912 55.317 54.840 -0.725 0.000 0.842 40 L CB -0.937 40.532 42.059 -0.984 0.000 0.952 40 L HN 0.456 nan 8.230 nan 0.000 0.452 41 N N -1.400 117.221 118.700 -0.131 0.000 2.398 41 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 41 N C 0.329 175.871 175.510 0.053 0.000 1.122 41 N CA -0.059 52.986 53.050 -0.008 0.000 0.866 41 N CB -0.204 38.273 38.487 -0.017 0.000 0.970 41 N HN 0.008 nan 8.380 nan 0.000 0.462 42 S N 2.524 118.265 115.700 0.067 0.000 2.565 42 S HA 0.268 4.737 4.470 -0.000 0.000 0.276 42 S C -2.354 172.361 174.600 0.192 0.000 1.326 42 S CA -0.922 57.342 58.200 0.108 0.000 1.045 42 S CB 0.851 64.099 63.200 0.081 0.000 0.918 42 S HN 0.280 nan 8.310 nan 0.000 0.505 43 P HA 0.153 nan 4.420 nan 0.000 0.271 43 P C -0.795 176.541 177.300 0.061 0.000 1.220 43 P CA 0.000 63.154 63.100 0.089 0.000 0.768 43 P CB 0.202 31.930 31.700 0.047 0.000 0.848 44 Q N 0.951 120.740 119.800 -0.018 0.000 2.451 44 Q HA -0.162 4.177 4.340 -0.000 0.000 0.305 44 Q C 0.832 176.774 176.000 -0.097 0.000 1.345 44 Q CA 0.829 56.551 55.803 -0.134 0.000 0.854 44 Q CB -1.841 26.843 28.738 -0.089 0.000 1.162 44 Q HN 0.714 nan 8.270 nan 0.000 0.440 45 W N 0.325 121.607 121.300 -0.031 0.000 2.421 45 W HA -0.169 4.492 4.660 0.001 0.000 0.270 45 W C 1.102 177.599 176.519 -0.037 0.000 1.233 45 W CA 1.363 58.686 57.345 -0.038 0.000 1.226 45 W CB -0.475 28.959 29.460 -0.043 0.000 1.121 45 W HN 0.447 nan 8.180 nan 0.000 0.579 46 E N 1.167 120.989 120.200 -0.631 0.000 2.409 46 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 46 E C 1.632 178.098 176.600 -0.224 0.000 1.024 46 E CA 1.015 57.087 56.400 -0.547 0.000 0.861 46 E CB -0.577 28.626 29.700 -0.828 0.000 0.788 46 E HN 0.557 nan 8.360 nan 0.000 0.521 47 Q N 0.753 120.460 119.800 -0.154 0.000 2.287 47 Q HA 0.024 4.363 4.340 -0.000 0.000 0.201 47 Q C 2.316 178.301 176.000 -0.025 0.000 0.946 47 Q CA 1.107 56.861 55.803 -0.082 0.000 0.868 47 Q CB 0.278 28.969 28.738 -0.077 0.000 0.967 47 Q HN 0.345 nan 8.270 nan 0.000 0.516 48 S N 0.671 116.375 115.700 0.006 0.000 2.414 48 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 48 S C 1.976 176.606 174.600 0.050 0.000 1.022 48 S CA 0.484 58.703 58.200 0.030 0.000 0.958 48 S CB -0.318 62.901 63.200 0.033 0.000 0.797 48 S HN 0.194 nan 8.310 nan 0.000 0.493 49 I N 2.895 123.515 120.570 0.084 0.000 2.113 49 I HA -0.079 4.090 4.170 -0.000 0.000 0.238 49 I C -0.408 175.740 176.117 0.053 0.000 1.070 49 I CA 1.146 62.499 61.300 0.089 0.000 1.332 49 I CB -1.270 36.825 38.000 0.159 0.000 1.044 49 I HN 0.254 nan 8.210 nan 0.000 0.402 50 P HA -0.145 nan 4.420 nan 0.000 0.218 50 P C 1.400 178.700 177.300 -0.000 0.000 1.149 50 P CA 1.828 64.934 63.100 0.010 0.000 0.817 50 P CB -0.035 31.662 31.700 -0.006 0.000 0.785 51 A N 0.212 123.032 122.820 0.000 0.000 1.908 51 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 51 A C 2.328 179.912 177.584 -0.000 0.000 1.181 51 A CA 1.582 53.614 52.037 -0.008 0.000 0.627 51 A CB -1.568 17.431 19.000 -0.002 0.000 0.818 51 A HN 0.159 nan 8.150 nan 0.000 0.445 52 I N -0.806 119.789 120.570 0.042 0.000 2.500 52 I HA -0.137 4.033 4.170 -0.000 0.000 0.252 52 I C 2.245 178.416 176.117 0.091 0.000 1.142 52 I CA 0.470 61.835 61.300 0.108 0.000 1.451 52 I CB -0.074 38.007 38.000 0.136 0.000 1.093 52 I HN 0.139 nan 8.210 nan 0.000 0.430 53 V N 0.889 120.829 119.914 0.045 0.000 2.287 53 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 53 V C 2.027 178.121 176.094 -0.000 0.000 1.053 53 V CA 2.053 64.369 62.300 0.026 0.000 1.027 53 V CB -0.594 31.234 31.823 0.009 0.000 0.646 53 V HN 0.410 nan 8.190 nan 0.000 0.447 54 D N 0.129 120.513 120.400 -0.026 0.000 2.144 54 D HA -0.071 4.568 4.640 -0.000 0.000 0.200 54 D C 2.144 178.380 176.300 -0.107 0.000 0.978 54 D CA 1.594 55.562 54.000 -0.054 0.000 0.833 54 D CB -0.188 40.579 40.800 -0.054 0.000 0.961 54 D HN 0.465 nan 8.370 nan 0.000 0.470 55 A N -0.585 122.128 122.820 -0.178 0.000 1.935 55 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 55 A C 1.092 178.362 177.584 -0.523 0.000 1.178 55 A CA 0.915 52.697 52.037 -0.425 0.000 0.640 55 A CB -0.225 18.393 19.000 -0.637 0.000 0.825 55 A HN 0.235 nan 8.150 nan 0.000 0.447 56 Y N -1.680 118.618 120.300 -0.004 0.000 2.563 56 Y HA 0.282 4.832 4.550 0.000 0.000 0.250 56 Y C 2.175 178.074 175.900 -0.002 0.000 1.126 56 Y CA -0.513 57.587 58.100 -0.000 0.000 1.231 56 Y CB -0.235 38.225 38.460 0.001 0.000 1.288 56 Y HN 0.240 nan 8.280 nan 0.000 0.537 57 G N -0.136 108.726 108.800 0.102 0.000 2.509 57 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 57 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 57 G C 1.250 176.174 174.900 0.039 0.000 1.124 57 G CA 1.003 46.139 45.100 0.059 0.000 0.776 57 G HN 0.210 nan 8.290 nan 0.000 0.547 58 D N 0.481 120.904 120.400 0.038 0.000 2.277 58 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 58 D C 2.215 178.538 176.300 0.039 0.000 0.962 58 D CA 0.866 54.882 54.000 0.026 0.000 0.865 58 D CB 0.168 40.977 40.800 0.014 0.000 0.939 58 D HN 0.629 nan 8.370 nan 0.000 0.510 59 K N -0.812 119.631 120.400 0.071 0.000 2.438 59 K HA 0.578 4.898 4.320 -0.000 0.000 0.205 59 K C -0.077 176.566 176.600 0.072 0.000 1.033 59 K CA -0.419 55.913 56.287 0.073 0.000 1.089 59 K CB 1.418 33.978 32.500 0.099 0.000 0.857 59 K HN -0.081 nan 8.250 nan 0.000 0.522 60 A N 0.867 123.728 122.820 0.067 0.000 2.605 60 A HA 0.476 4.796 4.320 -0.000 0.000 0.294 60 A C -1.962 175.643 177.584 0.034 0.000 1.062 60 A CA -0.886 51.184 52.037 0.055 0.000 0.682 60 A CB 1.160 20.197 19.000 0.062 0.000 1.278 60 A HN 0.199 nan 8.150 nan 0.000 0.410 61 L N 2.800 124.035 121.223 0.021 0.000 2.385 61 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 61 L C -0.761 176.119 176.870 0.017 0.000 1.106 61 L CA 0.154 54.992 54.840 -0.003 0.000 0.856 61 L CB -0.136 41.900 42.059 -0.037 0.000 1.186 61 L HN 0.473 nan 8.230 nan 0.000 0.453 62 I N 5.316 125.891 120.570 0.007 0.000 2.377 62 I HA 0.706 4.876 4.170 -0.000 0.000 0.293 62 I C 0.666 176.776 176.117 -0.012 0.000 0.987 62 I CA -0.224 61.081 61.300 0.008 0.000 1.185 62 I CB 0.664 38.681 38.000 0.028 0.000 1.341 62 I HN 0.712 nan 8.210 nan 0.000 0.455 63 G N 3.979 112.765 108.800 -0.024 0.000 2.753 63 G HA2 0.808 4.767 3.960 -0.000 0.000 0.303 63 G HA3 0.808 4.767 3.960 -0.000 0.000 0.303 63 G C -1.924 172.934 174.900 -0.069 0.000 1.242 63 G CA -0.274 44.800 45.100 -0.045 0.000 0.810 63 G HN 0.741 nan 8.290 nan 0.000 0.515 64 A N -1.460 121.298 122.820 -0.103 0.000 2.435 64 A HA 0.943 5.263 4.320 -0.000 0.000 0.304 64 A C 0.048 177.525 177.584 -0.178 0.000 1.064 64 A CA 0.139 52.081 52.037 -0.159 0.000 0.727 64 A CB 1.676 20.552 19.000 -0.208 0.000 1.284 64 A HN 1.897 nan 8.150 nan 0.000 0.415 65 G N -1.005 107.669 108.800 -0.211 0.000 2.685 65 G HA2 0.575 4.535 3.960 -0.000 0.000 0.298 65 G HA3 0.575 4.535 3.960 -0.000 0.000 0.298 65 G C 0.016 174.771 174.900 -0.243 0.000 1.277 65 G CA 0.077 45.051 45.100 -0.211 0.000 0.986 65 G HN 1.655 nan 8.290 nan 0.000 0.487 66 T N -1.626 112.794 114.554 -0.222 0.000 4.096 66 T HA -0.219 4.131 4.350 -0.000 0.000 0.343 66 T C 0.342 174.912 174.700 -0.217 0.000 0.756 66 T CA 0.696 62.672 62.100 -0.206 0.000 1.914 66 T CB -1.953 66.801 68.868 -0.191 0.000 1.873 66 T HN 0.787 nan 8.240 nan 0.000 0.850 67 V N 1.608 121.396 119.914 -0.209 0.000 2.389 67 V HA 0.271 4.391 4.120 -0.000 0.000 0.264 67 V C 1.403 177.400 176.094 -0.162 0.000 1.049 67 V CA -0.059 62.116 62.300 -0.208 0.000 0.932 67 V CB 1.005 32.712 31.823 -0.194 0.000 1.011 67 V HN 0.526 nan 8.190 nan 0.000 0.475 68 L N 3.798 124.925 121.223 -0.160 0.000 2.672 68 L HA 0.349 4.689 4.340 -0.000 0.000 0.236 68 L C 0.711 177.447 176.870 -0.223 0.000 1.092 68 L CA 0.382 55.137 54.840 -0.141 0.000 0.887 68 L CB 0.235 42.243 42.059 -0.085 0.000 1.168 68 L HN 0.489 nan 8.230 nan 0.000 0.502 69 K N -0.385 119.891 120.400 -0.206 0.000 2.427 69 K HA 0.318 4.637 4.320 -0.000 0.000 0.252 69 K C -2.054 174.447 176.600 -0.165 0.000 0.931 69 K CA -1.799 54.363 56.287 -0.208 0.000 0.793 69 K CB 2.454 34.895 32.500 -0.098 0.000 1.211 69 K HN -0.400 nan 8.250 nan 0.000 0.426 70 P HA -0.287 nan 4.420 nan 0.000 0.216 70 P C 0.860 178.159 177.300 -0.001 0.000 1.154 70 P CA 1.459 64.525 63.100 -0.058 0.000 0.865 70 P CB 0.253 31.942 31.700 -0.019 0.000 0.789 71 E N 0.200 120.401 120.200 0.001 0.000 2.204 71 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 71 E C 1.854 178.473 176.600 0.032 0.000 0.990 71 E CA 1.177 57.595 56.400 0.030 0.000 0.821 71 E CB -1.055 28.664 29.700 0.032 0.000 0.750 71 E HN 0.426 nan 8.360 nan 0.000 0.477 72 Q N 0.761 120.561 119.800 0.000 0.000 2.079 72 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 72 Q C 2.489 178.471 176.000 -0.030 0.000 0.974 72 Q CA 1.553 57.348 55.803 -0.013 0.000 0.840 72 Q CB -0.077 28.597 28.738 -0.108 0.000 0.898 72 Q HN 0.157 nan 8.270 nan 0.000 0.430 73 V N 1.692 121.589 119.914 -0.028 0.000 2.287 73 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 73 V C 1.644 177.712 176.094 -0.044 0.000 1.053 73 V CA 2.001 64.295 62.300 -0.011 0.000 1.027 73 V CB -0.594 31.271 31.823 0.071 0.000 0.646 73 V HN 0.359 nan 8.190 nan 0.000 0.447 74 D N 0.574 120.994 120.400 0.035 0.000 2.116 74 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 74 D C 2.242 178.489 176.300 -0.088 0.000 0.998 74 D CA 1.898 55.899 54.000 0.002 0.000 0.836 74 D CB -0.347 40.511 40.800 0.095 0.000 0.951 74 D HN 0.472 nan 8.370 nan 0.000 0.449 75 A N 0.675 123.491 122.820 -0.007 0.000 1.898 75 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 75 A C 2.460 180.052 177.584 0.014 0.000 1.181 75 A CA 0.838 52.892 52.037 0.029 0.000 0.620 75 A CB -0.791 18.288 19.000 0.132 0.000 0.819 75 A HN 0.187 nan 8.150 nan 0.000 0.442 76 L N -0.692 120.534 121.223 0.004 0.000 2.083 76 L HA -0.200 4.139 4.340 -0.000 0.000 0.209 76 L C 3.075 179.868 176.870 -0.129 0.000 1.083 76 L CA 0.961 55.788 54.840 -0.023 0.000 0.752 76 L CB -0.502 41.521 42.059 -0.059 0.000 0.899 76 L HN 0.444 nan 8.230 nan 0.000 0.433 77 A N 0.042 122.686 122.820 -0.294 0.000 1.883 77 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 77 A C 1.768 179.191 177.584 -0.267 0.000 1.186 77 A CA 0.905 52.664 52.037 -0.464 0.000 0.624 77 A CB -0.457 17.802 19.000 -1.236 0.000 0.822 77 A HN 0.357 nan 8.150 nan 0.000 0.444 81 C N 1.046 120.319 119.300 -0.044 0.000 2.611 81 C HA 0.411 4.870 4.460 -0.000 0.000 0.416 81 C C 1.634 176.597 174.990 -0.046 0.000 1.366 81 C CA 0.832 59.825 59.018 -0.040 0.000 1.761 81 C CB 0.436 28.147 27.740 -0.048 0.000 2.619 81 C HN 0.638 nan 8.230 nan 0.000 0.606 82 Q N 2.309 122.087 119.800 -0.037 0.000 2.280 82 Q HA 0.331 4.670 4.340 -0.000 0.000 0.244 82 Q C -0.499 175.475 176.000 -0.042 0.000 0.847 82 Q CA -0.030 55.750 55.803 -0.037 0.000 0.945 82 Q CB 0.594 29.309 28.738 -0.038 0.000 1.115 82 Q HN 0.727 nan 8.270 nan 0.000 0.513 83 L N 0.593 121.791 121.223 -0.041 0.000 2.436 83 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 83 L C -1.793 175.047 176.870 -0.050 0.000 0.974 83 L CA -0.689 54.128 54.840 -0.038 0.000 0.826 83 L CB 1.734 43.780 42.059 -0.023 0.000 1.291 83 L HN -0.135 nan 8.230 nan 0.000 0.406 84 I N 6.058 126.599 120.570 -0.047 0.000 2.389 84 I HA 0.483 4.652 4.170 -0.000 0.000 0.288 84 I C -0.532 175.537 176.117 -0.080 0.000 0.999 84 I CA -0.540 60.719 61.300 -0.069 0.000 1.129 84 I CB 1.715 39.684 38.000 -0.051 0.000 1.288 84 I HN 0.328 nan 8.210 nan 0.000 0.444 85 V N 5.342 125.186 119.914 -0.116 0.000 2.715 85 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 85 V C 0.221 176.222 176.094 -0.155 0.000 1.054 85 V CA -0.447 61.769 62.300 -0.141 0.000 0.928 85 V CB 2.259 33.978 31.823 -0.173 0.000 1.007 85 V HN 0.905 nan 8.190 nan 0.000 0.437 86 T N 0.822 115.285 114.554 -0.153 0.000 2.883 86 T HA 0.539 4.888 4.350 -0.000 0.000 0.301 86 T C -2.471 172.125 174.700 -0.173 0.000 1.158 86 T CA -1.687 60.328 62.100 -0.142 0.000 1.007 86 T CB 2.609 71.431 68.868 -0.077 0.000 1.186 86 T HN 0.423 nan 8.240 nan 0.000 0.499 87 P HA 0.135 nan 4.420 nan 0.000 0.235 87 P C -0.114 177.223 177.300 0.061 0.000 1.177 87 P CA 0.500 63.519 63.100 -0.135 0.000 0.785 87 P CB 0.034 31.689 31.700 -0.075 0.000 0.885 88 N N -0.393 118.334 118.700 0.044 0.000 2.571 88 N HA 0.185 4.925 4.740 -0.000 0.000 0.273 88 N C -1.026 174.529 175.510 0.074 0.000 1.340 88 N CA -1.024 52.076 53.050 0.084 0.000 0.789 88 N CB 0.650 39.191 38.487 0.089 0.000 1.514 88 N HN -0.334 nan 8.380 nan 0.000 0.499 89 I N 1.223 121.842 120.570 0.080 0.000 2.297 89 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 89 I C -0.279 175.897 176.117 0.097 0.000 1.033 89 I CA -0.198 61.148 61.300 0.076 0.000 1.253 89 I CB -0.834 37.200 38.000 0.056 0.000 1.396 89 I HN 0.679 nan 8.210 nan 0.000 0.476 90 H N 3.961 123.040 119.070 0.014 0.000 2.860 90 H HA 0.294 4.849 4.556 -0.001 0.000 0.312 90 H C 0.981 176.317 175.328 0.013 0.000 0.995 90 H CA -0.107 55.949 56.048 0.013 0.000 1.311 90 H CB 1.333 31.099 29.762 0.006 0.000 1.478 90 H HN 0.593 nan 8.280 nan 0.000 0.508 91 S N 2.975 118.704 115.700 0.048 0.000 2.374 91 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 91 S C 1.848 176.529 174.600 0.135 0.000 1.037 91 S CA 1.834 60.075 58.200 0.069 0.000 1.024 91 S CB -0.011 63.192 63.200 0.006 0.000 0.861 91 S HN 0.775 nan 8.310 nan 0.000 0.456 92 E N 0.912 121.259 120.200 0.245 0.000 2.152 92 E HA -0.031 4.318 4.350 -0.000 0.000 0.192 92 E C 1.813 178.497 176.600 0.140 0.000 0.983 92 E CA 0.655 57.172 56.400 0.195 0.000 0.818 92 E CB -0.293 29.536 29.700 0.214 0.000 0.758 92 E HN 0.260 nan 8.360 nan 0.000 0.467 93 V N 0.650 120.655 119.914 0.152 0.000 2.295 93 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 93 V C 2.331 178.448 176.094 0.038 0.000 1.049 93 V CA 1.912 64.213 62.300 0.002 0.000 1.024 93 V CB -0.435 31.326 31.823 -0.103 0.000 0.648 93 V HN 0.305 nan 8.190 nan 0.000 0.447 94 I N -0.678 119.930 120.570 0.064 0.000 2.179 94 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 94 I C 2.755 178.895 176.117 0.039 0.000 1.088 94 I CA 1.645 62.974 61.300 0.047 0.000 1.357 94 I CB -0.469 37.563 38.000 0.052 0.000 1.051 94 I HN 0.174 nan 8.210 nan 0.000 0.409 95 R N 0.244 120.769 120.500 0.042 0.000 2.073 95 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 95 R C 2.514 178.811 176.300 -0.005 0.000 1.134 95 R CA 1.471 57.583 56.100 0.019 0.000 0.952 95 R CB -0.349 29.963 30.300 0.020 0.000 0.850 95 R HN 0.270 nan 8.270 nan 0.000 0.433 96 R N 0.259 120.762 120.500 0.005 0.000 2.081 96 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 96 R C 2.175 178.495 176.300 0.035 0.000 1.131 96 R CA 1.550 57.638 56.100 -0.020 0.000 0.960 96 R CB -0.193 30.130 30.300 0.039 0.000 0.856 96 R HN 0.230 nan 8.270 nan 0.000 0.436 97 A N -0.017 122.861 122.820 0.097 0.000 1.873 97 A HA -0.097 4.222 4.320 -0.000 0.000 0.215 97 A C 2.236 179.879 177.584 0.099 0.000 1.186 97 A CA 1.459 53.584 52.037 0.146 0.000 0.616 97 A CB -0.588 18.458 19.000 0.076 0.000 0.823 97 A HN 0.207 nan 8.150 nan 0.000 0.442 98 V N 0.156 120.094 119.914 0.040 0.000 2.392 98 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 98 V C 2.786 178.877 176.094 -0.006 0.000 1.059 98 V CA 2.019 64.329 62.300 0.018 0.000 1.051 98 V CB -1.449 30.380 31.823 0.009 0.000 0.658 98 V HN 0.634 nan 8.190 nan 0.000 0.455 99 G N -1.766 106.999 108.800 -0.057 0.000 2.450 99 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 99 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 99 G C 1.336 176.131 174.900 -0.174 0.000 1.130 99 G CA 0.655 45.667 45.100 -0.148 0.000 0.760 99 G HN 0.600 nan 8.290 nan 0.000 0.557 100 Y N 1.153 121.447 120.300 -0.009 0.000 2.529 100 Y HA 0.312 4.862 4.550 -0.001 0.000 0.290 100 Y C 1.921 177.812 175.900 -0.016 0.000 1.177 100 Y CA -0.070 58.023 58.100 -0.011 0.000 1.305 100 Y CB -0.019 38.434 38.460 -0.012 0.000 1.047 100 Y HN 0.424 nan 8.280 nan 0.000 0.522 104 V N 1.668 121.590 119.914 0.013 0.000 2.448 104 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 104 V C 0.037 176.149 176.094 0.030 0.000 1.025 104 V CA -0.816 61.492 62.300 0.014 0.000 0.859 104 V CB 1.684 33.517 31.823 0.016 0.000 0.988 104 V HN 1.091 nan 8.190 nan 0.000 0.431 105 C N 8.295 127.590 119.300 -0.007 0.000 2.816 105 C HA 0.591 5.050 4.460 -0.000 0.000 0.255 105 C C -2.509 172.446 174.990 -0.059 0.000 1.141 105 C CA -1.589 57.405 59.018 -0.039 0.000 1.554 105 C CB 0.131 27.778 27.740 -0.155 0.000 1.778 105 C HN 0.771 nan 8.230 nan 0.000 0.429 106 P HA 0.373 nan 4.420 nan 0.000 0.284 106 P C -0.055 177.242 177.300 -0.005 0.000 1.258 106 P CA 0.424 63.512 63.100 -0.020 0.000 0.824 106 P CB 1.183 32.888 31.700 0.009 0.000 1.038 107 G N 0.660 109.458 108.800 -0.002 0.000 2.325 107 G HA2 0.529 4.489 3.960 -0.000 0.000 0.298 107 G HA3 0.529 4.489 3.960 -0.000 0.000 0.298 107 G C -0.035 174.927 174.900 0.103 0.000 1.134 107 G CA -0.338 44.794 45.100 0.053 0.000 0.876 107 G HN 0.805 nan 8.290 nan 0.000 0.452 108 C N 0.452 119.821 119.300 0.116 0.000 3.154 108 C HA 0.919 5.379 4.460 -0.000 0.000 0.312 108 C C 0.976 176.034 174.990 0.113 0.000 1.349 108 C CA -0.069 59.010 59.018 0.102 0.000 1.518 108 C CB 1.622 29.393 27.740 0.050 0.000 1.934 108 C HN 1.013 nan 8.230 nan 0.000 0.462 109 A N -0.031 122.843 122.820 0.089 0.000 2.377 109 A HA 0.589 4.908 4.320 -0.000 0.000 0.209 109 A C 0.726 178.307 177.584 -0.005 0.000 1.359 109 A CA 0.960 53.024 52.037 0.045 0.000 1.026 109 A CB -0.242 18.868 19.000 0.182 0.000 1.224 109 A HN 1.589 nan 8.150 nan 0.000 0.528 110 T N -4.922 109.661 114.554 0.048 0.000 2.907 110 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 110 T C 1.116 175.823 174.700 0.012 0.000 1.066 110 T CA 0.223 62.358 62.100 0.057 0.000 1.012 110 T CB 1.491 70.409 68.868 0.083 0.000 1.184 110 T HN 0.677 nan 8.240 nan 0.000 0.522 111 A N 1.110 123.933 122.820 0.005 0.000 1.908 111 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 111 A C 2.333 180.018 177.584 0.168 0.000 1.181 111 A CA 2.469 54.528 52.037 0.037 0.000 0.627 111 A CB -1.856 17.203 19.000 0.099 0.000 0.818 111 A HN 0.945 nan 8.150 nan 0.000 0.445 112 T N 0.171 114.819 114.554 0.156 0.000 2.652 112 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 112 T C 1.751 176.532 174.700 0.136 0.000 1.039 112 T CA 1.826 64.024 62.100 0.163 0.000 1.153 112 T CB -0.367 68.560 68.868 0.099 0.000 0.863 112 T HN 0.678 nan 8.240 nan 0.000 0.428 113 E N 0.910 121.160 120.200 0.084 0.000 2.153 113 E HA -0.057 4.292 4.350 -0.000 0.000 0.194 113 E C 2.481 179.103 176.600 0.037 0.000 0.988 113 E CA 0.908 57.345 56.400 0.062 0.000 0.811 113 E CB -0.202 29.533 29.700 0.058 0.000 0.746 113 E HN 0.498 nan 8.360 nan 0.000 0.466 114 A N 0.593 123.405 122.820 -0.014 0.000 1.897 114 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 114 A C 1.815 179.317 177.584 -0.137 0.000 1.181 114 A CA 0.927 52.893 52.037 -0.119 0.000 0.620 114 A CB -0.586 18.264 19.000 -0.251 0.000 0.821 114 A HN 0.149 nan 8.150 nan 0.000 0.443 115 F N 0.925 120.882 119.950 0.012 0.000 2.186 115 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 115 F C 2.731 178.539 175.800 0.013 0.000 1.090 115 F CA 1.742 59.748 58.000 0.010 0.000 1.307 115 F CB -1.053 37.949 39.000 0.003 0.000 1.019 115 F HN 0.135 nan 8.300 nan 0.000 0.489 116 T N -0.039 114.624 114.554 0.181 0.000 2.665 116 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 116 T C 2.291 177.035 174.700 0.074 0.000 1.035 116 T CA 1.538 63.700 62.100 0.103 0.000 1.151 116 T CB -0.742 68.171 68.868 0.073 0.000 0.862 116 T HN 0.311 nan 8.240 nan 0.000 0.438 117 A N 0.962 123.815 122.820 0.055 0.000 1.930 117 A HA 0.063 4.382 4.320 -0.000 0.000 0.217 117 A C 2.305 179.914 177.584 0.043 0.000 1.175 117 A CA 1.078 53.140 52.037 0.041 0.000 0.627 117 A CB -0.737 18.278 19.000 0.025 0.000 0.815 117 A HN 0.493 nan 8.150 nan 0.000 0.443 118 L N -0.762 120.489 121.223 0.047 0.000 2.093 118 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 118 L C 2.448 179.360 176.870 0.069 0.000 1.085 118 L CA 0.931 55.805 54.840 0.056 0.000 0.755 118 L CB -0.475 41.622 42.059 0.064 0.000 0.904 118 L HN 0.280 nan 8.230 nan 0.000 0.435 119 E N 0.464 120.712 120.200 0.081 0.000 2.204 119 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 119 E C 2.158 178.786 176.600 0.046 0.000 0.989 119 E CA 1.166 57.605 56.400 0.065 0.000 0.824 119 E CB -0.040 29.699 29.700 0.065 0.000 0.756 119 E HN 0.429 nan 8.360 nan 0.000 0.477 120 A N -0.163 122.684 122.820 0.045 0.000 2.206 120 A HA 0.224 4.544 4.320 -0.000 0.000 0.211 120 A C 1.597 179.201 177.584 0.034 0.000 1.158 120 A CA 1.133 53.193 52.037 0.038 0.000 0.761 120 A CB -0.132 18.893 19.000 0.043 0.000 0.801 120 A HN 0.261 nan 8.150 nan 0.000 0.473 121 G N -1.983 106.839 108.800 0.037 0.000 2.130 121 G HA2 0.156 4.116 3.960 -0.000 0.000 0.216 121 G HA3 0.156 4.116 3.960 -0.000 0.000 0.216 121 G C 0.313 175.234 174.900 0.035 0.000 0.999 121 G CA 0.122 45.242 45.100 0.033 0.000 0.686 121 G HN 1.546 nan 8.290 nan 0.000 0.515 122 A N -0.441 122.402 122.820 0.039 0.000 2.520 122 A HA 0.553 4.873 4.320 -0.000 0.000 0.245 122 A C 1.204 178.821 177.584 0.055 0.000 1.072 122 A CA 1.227 53.290 52.037 0.044 0.000 0.761 122 A CB 0.264 19.289 19.000 0.041 0.000 1.004 122 A HN 0.571 nan 8.150 nan 0.000 0.499 123 Q N 0.964 120.804 119.800 0.067 0.000 2.408 123 Q HA 0.438 4.778 4.340 -0.000 0.000 0.205 123 Q C 0.432 176.524 176.000 0.154 0.000 0.919 123 Q CA 1.056 56.912 55.803 0.088 0.000 0.932 123 Q CB 0.325 29.101 28.738 0.063 0.000 1.058 123 Q HN 0.893 nan 8.270 nan 0.000 0.517 124 A N -0.060 122.858 122.820 0.163 0.000 2.593 124 A HA 0.776 5.096 4.320 -0.000 0.000 0.290 124 A C -1.730 175.933 177.584 0.132 0.000 1.126 124 A CA -0.721 51.449 52.037 0.222 0.000 0.695 124 A CB 1.239 20.456 19.000 0.362 0.000 1.290 124 A HN 0.137 nan 8.150 nan 0.000 0.414 125 L N 0.684 121.998 121.223 0.151 0.000 2.401 125 L HA 0.574 4.913 4.340 -0.000 0.000 0.266 125 L C -0.256 176.682 176.870 0.113 0.000 0.991 125 L CA -0.668 54.224 54.840 0.086 0.000 0.818 125 L CB 2.329 44.409 42.059 0.035 0.000 1.321 125 L HN 0.832 nan 8.230 nan 0.000 0.413 126 K N 3.827 124.260 120.400 0.056 0.000 2.265 126 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 126 K C -1.089 175.563 176.600 0.088 0.000 0.994 126 K CA -0.622 55.700 56.287 0.058 0.000 0.860 126 K CB 1.215 33.700 32.500 -0.024 0.000 1.099 126 K HN 0.418 nan 8.250 nan 0.000 0.448 127 I N 5.794 126.421 120.570 0.096 0.000 2.304 127 I HA 0.334 4.503 4.170 -0.000 0.000 0.291 127 I C -0.711 175.527 176.117 0.202 0.000 1.018 127 I CA -0.488 60.882 61.300 0.116 0.000 1.260 127 I CB 0.052 38.098 38.000 0.077 0.000 1.390 127 I HN 0.630 nan 8.210 nan 0.000 0.475 128 F N 9.506 129.498 119.950 0.070 0.000 2.588 128 F HA 0.653 5.189 4.527 0.014 0.000 0.318 128 F C -2.784 173.103 175.800 0.145 0.000 1.155 128 F CA -1.814 56.225 58.000 0.066 0.000 0.967 128 F CB 2.238 41.244 39.000 0.010 0.000 1.236 128 F HN 0.219 nan 8.300 nan 0.000 0.455 129 P HA 0.336 nan 4.420 nan 0.000 0.297 129 P C -0.351 176.865 177.300 -0.141 0.000 1.319 129 P CA -0.338 62.401 63.100 -0.602 0.000 0.810 129 P CB 1.944 33.142 31.700 -0.837 0.000 0.947 130 S N 1.293 116.971 115.700 -0.037 0.000 2.402 130 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 130 S C 1.918 176.597 174.600 0.132 0.000 1.021 130 S CA 1.205 59.399 58.200 -0.010 0.000 0.974 130 S CB -0.344 62.576 63.200 -0.466 0.000 0.800 130 S HN 0.495 nan 8.310 nan 0.000 0.484 131 S N 1.836 117.579 115.700 0.071 0.000 2.356 131 S HA -0.057 4.412 4.470 -0.000 0.000 0.223 131 S C 2.303 176.957 174.600 0.091 0.000 1.032 131 S CA 1.043 59.366 58.200 0.205 0.000 1.005 131 S CB -0.494 62.776 63.200 0.117 0.000 0.867 131 S HN 0.624 nan 8.310 nan 0.000 0.449 132 A N 0.509 123.250 122.820 -0.131 0.000 1.978 132 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 132 A C 1.778 179.204 177.584 -0.264 0.000 1.170 132 A CA 1.353 53.225 52.037 -0.276 0.000 0.636 132 A CB -0.694 17.997 19.000 -0.514 0.000 0.810 132 A HN 0.468 nan 8.150 nan 0.000 0.448 133 F N -0.527 119.378 119.950 -0.074 0.000 2.219 133 F HA 0.354 4.881 4.527 0.000 0.000 0.294 133 F C 1.751 177.603 175.800 0.087 0.000 1.086 133 F CA 0.515 58.434 58.000 -0.136 0.000 1.330 133 F CB -0.875 37.899 39.000 -0.377 0.000 1.047 133 F HN 0.454 nan 8.300 nan 0.000 0.495 134 G N 0.148 109.196 108.800 0.414 0.000 2.787 134 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.685 134 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.685 134 G C -2.134 172.971 174.900 0.343 0.000 1.437 134 G CA -0.563 44.715 45.100 0.297 0.000 0.872 134 G HN 0.066 nan 8.290 nan 0.000 0.566 135 P HA -0.055 nan 4.420 nan 0.000 0.218 135 P C 1.839 179.215 177.300 0.125 0.000 1.149 135 P CA 1.657 64.766 63.100 0.016 0.000 0.817 135 P CB 0.058 31.573 31.700 -0.307 0.000 0.785 136 Q N -2.121 117.737 119.800 0.096 0.000 2.119 136 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 136 Q C 2.022 178.100 176.000 0.130 0.000 0.972 136 Q CA 1.168 57.024 55.803 0.089 0.000 0.847 136 Q CB -0.669 28.108 28.738 0.064 0.000 0.903 136 Q HN 0.269 nan 8.270 nan 0.000 0.433 137 Y N 0.967 121.318 120.300 0.085 0.000 2.128 137 Y HA -0.280 4.274 4.550 0.007 0.000 0.284 137 Y C 1.837 177.746 175.900 0.015 0.000 1.154 137 Y CA 1.675 59.804 58.100 0.048 0.000 1.149 137 Y CB -0.069 38.437 38.460 0.077 0.000 0.976 137 Y HN 0.052 nan 8.280 nan 0.000 0.505 138 I N 0.147 120.863 120.570 0.243 0.000 2.179 138 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 138 I C 2.536 178.672 176.117 0.031 0.000 1.088 138 I CA 1.871 63.255 61.300 0.141 0.000 1.357 138 I CB -0.503 37.652 38.000 0.259 0.000 1.051 138 I HN 0.176 nan 8.210 nan 0.000 0.409 139 K N 1.336 121.762 120.400 0.045 0.000 2.103 139 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 139 K C 2.167 178.744 176.600 -0.038 0.000 1.048 139 K CA 1.478 57.769 56.287 0.005 0.000 0.930 139 K CB -0.076 32.432 32.500 0.012 0.000 0.716 139 K HN 0.309 nan 8.250 nan 0.000 0.444 140 A N 1.216 123.991 122.820 -0.074 0.000 1.930 140 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 140 A C 2.079 179.576 177.584 -0.145 0.000 1.175 140 A CA 1.138 53.106 52.037 -0.116 0.000 0.627 140 A CB -0.481 18.421 19.000 -0.164 0.000 0.815 140 A HN 0.297 nan 8.150 nan 0.000 0.443 141 L N -0.701 120.400 121.223 -0.204 0.000 2.005 141 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 141 L C 2.514 179.318 176.870 -0.109 0.000 1.072 141 L CA 1.316 56.044 54.840 -0.187 0.000 0.744 141 L CB -0.496 41.425 42.059 -0.230 0.000 0.895 141 L HN 0.240 nan 8.230 nan 0.000 0.433 142 K N 0.404 120.757 120.400 -0.079 0.000 2.173 142 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 142 K C 1.968 178.551 176.600 -0.028 0.000 1.046 142 K CA 1.559 57.817 56.287 -0.048 0.000 0.929 142 K CB -0.462 32.022 32.500 -0.028 0.000 0.720 142 K HN 0.325 nan 8.250 nan 0.000 0.453 143 A N 0.410 123.214 122.820 -0.028 0.000 2.216 143 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 143 A C 2.060 179.651 177.584 0.012 0.000 1.160 143 A CA 1.096 53.127 52.037 -0.010 0.000 0.725 143 A CB 0.033 19.023 19.000 -0.016 0.000 0.784 143 A HN 0.131 nan 8.150 nan 0.000 0.472 144 V N -1.058 118.869 119.914 0.021 0.000 3.480 144 V HA 0.305 4.425 4.120 -0.000 0.000 0.263 144 V C 0.518 176.716 176.094 0.174 0.000 1.442 144 V CA -0.040 62.316 62.300 0.094 0.000 1.053 144 V CB 0.001 31.890 31.823 0.109 0.000 0.846 144 V HN 0.415 nan 8.190 nan 0.000 0.440 145 L N 1.958 123.199 121.223 0.031 0.000 2.464 145 L HA 0.334 4.674 4.340 -0.000 0.000 0.264 145 L C -1.981 174.914 176.870 0.042 0.000 1.199 145 L CA -1.584 53.230 54.840 -0.043 0.000 0.818 145 L CB -0.239 41.709 42.059 -0.185 0.000 1.102 145 L HN 0.110 nan 8.230 nan 0.000 0.473 146 P HA -0.012 nan 4.420 nan 0.000 0.265 146 P C 0.470 177.789 177.300 0.032 0.000 1.193 146 P CA -0.082 63.056 63.100 0.063 0.000 0.765 146 P CB 0.691 32.435 31.700 0.072 0.000 0.823 147 S N 1.332 117.052 115.700 0.032 0.000 2.440 147 S HA -0.207 4.263 4.470 -0.000 0.000 0.240 147 S C 1.084 175.696 174.600 0.021 0.000 1.014 147 S CA 1.538 59.751 58.200 0.022 0.000 0.980 147 S CB -0.730 62.483 63.200 0.021 0.000 0.775 147 S HN 0.607 nan 8.310 nan 0.000 0.499 148 D N 0.312 120.730 120.400 0.030 0.000 2.424 148 D HA 0.156 4.796 4.640 -0.000 0.000 0.220 148 D C 0.062 176.391 176.300 0.047 0.000 1.150 148 D CA -0.530 53.492 54.000 0.037 0.000 0.831 148 D CB -0.316 40.509 40.800 0.041 0.000 0.981 148 D HN 0.292 nan 8.370 nan 0.000 0.500 149 I N 1.927 122.519 120.570 0.035 0.000 2.471 149 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 149 I C 0.716 176.862 176.117 0.049 0.000 1.079 149 I CA -1.032 60.294 61.300 0.043 0.000 1.398 149 I CB 0.381 38.386 38.000 0.008 0.000 1.403 149 I HN 0.003 nan 8.210 nan 0.000 0.530 150 A N 7.584 130.470 122.820 0.109 0.000 2.396 150 A HA 0.490 4.810 4.320 -0.000 0.000 0.279 150 A C -0.147 177.502 177.584 0.108 0.000 1.165 150 A CA -0.301 51.804 52.037 0.114 0.000 0.824 150 A CB 0.152 19.342 19.000 0.317 0.000 1.100 150 A HN 0.480 nan 8.150 nan 0.000 0.516 151 V N 3.605 123.472 119.914 -0.078 0.000 2.448 151 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 151 V C -0.791 175.164 176.094 -0.233 0.000 1.025 151 V CA -0.242 62.035 62.300 -0.038 0.000 0.859 151 V CB 1.093 32.891 31.823 -0.042 0.000 0.988 151 V HN 0.734 nan 8.190 nan 0.000 0.431 152 F N 2.608 122.484 119.950 -0.124 0.000 2.458 152 F HA 0.736 5.262 4.527 -0.002 0.000 0.336 152 F C 0.618 176.319 175.800 -0.165 0.000 1.114 152 F CA -0.649 57.245 58.000 -0.177 0.000 0.987 152 F CB 1.781 40.629 39.000 -0.253 0.000 1.130 152 F HN 0.552 nan 8.300 nan 0.000 0.458 153 A N 3.268 126.020 122.820 -0.113 0.000 2.366 153 A HA 0.693 5.013 4.320 -0.000 0.000 0.272 153 A C -0.865 176.579 177.584 -0.233 0.000 1.135 153 A CA -0.398 51.450 52.037 -0.314 0.000 0.804 153 A CB 0.354 18.859 19.000 -0.824 0.000 1.064 153 A HN 0.564 nan 8.150 nan 0.000 0.499 154 V N 1.370 121.202 119.914 -0.138 0.000 2.623 154 V HA 0.810 4.929 4.120 -0.000 0.000 0.304 154 V C 0.284 176.439 176.094 0.101 0.000 1.054 154 V CA 0.311 62.598 62.300 -0.022 0.000 0.882 154 V CB 1.401 33.230 31.823 0.010 0.000 1.002 154 V HN 1.960 nan 8.190 nan 0.000 0.424 155 G N 2.646 111.484 108.800 0.062 0.000 2.881 155 G HA2 0.501 4.461 3.960 -0.000 0.000 0.597 155 G HA3 0.501 4.461 3.960 -0.000 0.000 0.597 155 G C 0.438 175.357 174.900 0.031 0.000 1.188 155 G CA -0.249 44.913 45.100 0.104 0.000 1.218 155 G HN 2.116 nan 8.290 nan 0.000 0.544 156 G N -0.630 108.215 108.800 0.075 0.000 2.295 156 G HA2 0.077 4.036 3.960 -0.000 0.000 0.287 156 G HA3 0.077 4.036 3.960 -0.000 0.000 0.287 156 G C 0.418 175.427 174.900 0.182 0.000 1.055 156 G CA 0.506 45.676 45.100 0.117 0.000 0.922 156 G HN 1.783 nan 8.290 nan 0.000 0.503 157 V N 1.315 121.322 119.914 0.154 0.000 2.432 157 V HA 0.704 4.824 4.120 -0.000 0.000 0.275 157 V C 0.971 177.329 176.094 0.439 0.000 1.043 157 V CA 0.324 62.781 62.300 0.261 0.000 0.925 157 V CB 1.261 33.117 31.823 0.056 0.000 0.985 157 V HN 0.820 nan 8.190 nan 0.000 0.466 158 T N 2.693 117.514 114.554 0.445 0.000 2.942 158 T HA 0.494 4.844 4.350 -0.000 0.000 0.289 158 T C -2.112 172.689 174.700 0.169 0.000 1.044 158 T CA -2.255 60.029 62.100 0.307 0.000 1.023 158 T CB 2.204 71.160 68.868 0.148 0.000 1.123 158 T HN 0.328 nan 8.240 nan 0.000 0.512 159 P HA -0.031 nan 4.420 nan 0.000 0.219 159 P C 1.007 178.278 177.300 -0.048 0.000 1.146 159 P CA 0.969 63.896 63.100 -0.288 0.000 0.808 159 P CB 0.110 31.524 31.700 -0.476 0.000 0.779 160 E N -0.596 119.587 120.200 -0.028 0.000 2.158 160 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 160 E C 1.564 178.182 176.600 0.030 0.000 0.982 160 E CA 1.004 57.403 56.400 -0.001 0.000 0.823 160 E CB -0.693 29.002 29.700 -0.007 0.000 0.766 160 E HN 0.370 nan 8.360 nan 0.000 0.468 161 N N 0.139 118.895 118.700 0.092 0.000 2.254 161 N HA -0.037 4.702 4.740 -0.000 0.000 0.190 161 N C 1.509 177.094 175.510 0.126 0.000 1.107 161 N CA 0.058 53.151 53.050 0.071 0.000 0.869 161 N CB -0.178 38.380 38.487 0.118 0.000 0.983 161 N HN 0.100 nan 8.380 nan 0.000 0.487 162 L N 1.243 122.637 121.223 0.285 0.000 2.051 162 L HA -0.054 4.286 4.340 -0.000 0.000 0.214 162 L C 2.273 179.288 176.870 0.241 0.000 1.076 162 L CA 1.993 57.081 54.840 0.414 0.000 0.758 162 L CB -1.124 41.159 42.059 0.375 0.000 0.890 162 L HN 0.277 nan 8.230 nan 0.000 0.433 163 A N -0.710 122.163 122.820 0.089 0.000 2.024 163 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 163 A C 2.147 179.704 177.584 -0.045 0.000 1.164 163 A CA 1.767 53.812 52.037 0.013 0.000 0.643 163 A CB -0.673 18.315 19.000 -0.020 0.000 0.806 163 A HN 0.805 nan 8.150 nan 0.000 0.451 164 Q N -2.100 117.606 119.800 -0.157 0.000 2.331 164 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 164 Q C 1.744 177.572 176.000 -0.286 0.000 0.944 164 Q CA 0.907 56.544 55.803 -0.277 0.000 0.892 164 Q CB -0.470 28.027 28.738 -0.400 0.000 0.983 164 Q HN 0.812 nan 8.270 nan 0.000 0.482 165 W N 0.857 122.175 121.300 0.030 0.000 2.418 165 W HA 0.016 4.665 4.660 -0.019 0.000 0.292 165 W C 1.922 178.437 176.519 -0.006 0.000 1.213 165 W CA -0.347 57.012 57.345 0.024 0.000 1.283 165 W CB 0.010 29.494 29.460 0.041 0.000 1.119 165 W HN 0.069 nan 8.180 nan 0.000 0.542 166 I N 0.722 121.399 120.570 0.177 0.000 2.202 166 I HA -0.239 3.930 4.170 -0.000 0.000 0.242 166 I C 1.619 177.747 176.117 0.018 0.000 1.091 166 I CA 1.625 62.965 61.300 0.068 0.000 1.368 166 I CB -1.571 36.436 38.000 0.012 0.000 1.058 166 I HN -0.022 nan 8.210 nan 0.000 0.410 167 D N 1.166 121.562 120.400 -0.006 0.000 2.218 167 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 167 D C 2.136 178.429 176.300 -0.012 0.000 0.976 167 D CA 1.324 55.309 54.000 -0.026 0.000 0.853 167 D CB -0.038 40.731 40.800 -0.052 0.000 0.939 167 D HN 0.320 nan 8.370 nan 0.000 0.481 168 A N -0.619 122.208 122.820 0.012 0.000 2.167 168 A HA 0.381 4.701 4.320 -0.000 0.000 0.214 168 A C 1.818 179.425 177.584 0.039 0.000 1.151 168 A CA 1.330 53.388 52.037 0.035 0.000 0.735 168 A CB -0.024 19.028 19.000 0.087 0.000 0.802 168 A HN 0.283 nan 8.150 nan 0.000 0.467 169 G N -2.485 106.334 108.800 0.031 0.000 2.175 169 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.182 169 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.182 169 G C 0.142 175.034 174.900 -0.014 0.000 1.003 169 G CA -0.234 44.870 45.100 0.005 0.000 0.666 169 G HN 0.522 nan 8.290 nan 0.000 0.506 170 C N 1.265 120.567 119.300 0.004 0.000 2.657 170 C HA 0.520 4.980 4.460 -0.000 0.000 0.420 170 C C 2.393 177.277 174.990 -0.176 0.000 1.323 170 C CA 0.630 59.597 59.018 -0.084 0.000 1.894 170 C CB 0.618 28.337 27.740 -0.035 0.000 2.681 170 C HN 0.902 nan 8.230 nan 0.000 0.613 171 A N 2.757 125.359 122.820 -0.363 0.000 1.969 171 A HA 0.404 4.724 4.320 -0.000 0.000 0.218 171 A C 1.235 178.474 177.584 -0.576 0.000 1.169 171 A CA 1.680 53.458 52.037 -0.433 0.000 0.635 171 A CB -0.372 18.319 19.000 -0.514 0.000 0.810 171 A HN 1.283 nan 8.150 nan 0.000 0.445 172 G N -2.923 105.336 108.800 -0.902 0.000 2.529 172 G HA2 0.635 4.595 3.960 -0.000 0.000 0.238 172 G HA3 0.635 4.595 3.960 -0.000 0.000 0.238 172 G C -1.236 173.456 174.900 -0.348 0.000 1.207 172 G CA 0.200 44.946 45.100 -0.589 0.000 0.928 172 G HN 1.317 nan 8.290 nan 0.000 0.495 173 A N -1.570 121.222 122.820 -0.047 0.000 2.604 173 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 173 A C -0.226 177.386 177.584 0.048 0.000 1.067 173 A CA 0.246 52.295 52.037 0.021 0.000 0.683 173 A CB 1.384 20.341 19.000 -0.072 0.000 1.281 173 A HN 2.074 nan 8.150 nan 0.000 0.407 174 G N 0.354 109.136 108.800 -0.030 0.000 2.332 174 G HA2 0.571 4.531 3.960 -0.000 0.000 0.310 174 G HA3 0.571 4.531 3.960 -0.000 0.000 0.310 174 G C -0.721 174.099 174.900 -0.133 0.000 1.123 174 G CA -0.429 44.607 45.100 -0.106 0.000 0.873 174 G HN 0.671 nan 8.290 nan 0.000 0.460 175 L N 3.224 124.346 121.223 -0.168 0.000 2.298 175 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 175 L C 1.095 177.879 176.870 -0.143 0.000 1.013 175 L CA -0.725 53.969 54.840 -0.244 0.000 0.824 175 L CB 1.652 43.370 42.059 -0.567 0.000 1.221 175 L HN 0.687 nan 8.230 nan 0.000 0.418 176 G N 0.817 109.580 108.800 -0.062 0.000 3.380 176 G HA2 0.010 3.970 3.960 -0.000 0.000 0.188 176 G HA3 0.010 3.970 3.960 -0.000 0.000 0.188 176 G C 1.173 176.101 174.900 0.047 0.000 1.892 176 G CA 0.597 45.693 45.100 -0.007 0.000 0.912 176 G HN 0.582 nan 8.290 nan 0.000 0.609 177 S N 0.097 115.833 115.700 0.059 0.000 2.469 177 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 177 S C 1.338 175.987 174.600 0.082 0.000 0.998 177 S CA 1.804 60.036 58.200 0.054 0.000 0.957 177 S CB -0.232 62.990 63.200 0.035 0.000 0.764 177 S HN 0.372 nan 8.310 nan 0.000 0.514 178 D N 0.562 121.048 120.400 0.143 0.000 2.347 178 D HA 0.104 4.744 4.640 -0.000 0.000 0.215 178 D C 1.510 178.014 176.300 0.339 0.000 0.976 178 D CA 0.418 54.558 54.000 0.233 0.000 0.884 178 D CB 0.191 41.195 40.800 0.340 0.000 0.915 178 D HN 0.430 nan 8.370 nan 0.000 0.526 179 L N -1.161 120.210 121.223 0.246 0.000 2.349 179 L HA 0.176 4.516 4.340 -0.000 0.000 0.200 179 L C -0.308 176.677 176.870 0.192 0.000 1.064 179 L CA 0.686 55.665 54.840 0.231 0.000 0.821 179 L CB 0.375 42.446 42.059 0.020 0.000 1.027 179 L HN -0.136 nan 8.230 nan 0.000 0.476 180 Y N 1.116 121.420 120.300 0.007 0.000 2.354 180 Y HA 0.573 5.122 4.550 -0.001 0.000 0.330 180 Y C -0.775 175.113 175.900 -0.021 0.000 1.011 180 Y CA -1.217 56.873 58.100 -0.017 0.000 1.099 180 Y CB 0.753 39.172 38.460 -0.069 0.000 1.179 180 Y HN 0.258 nan 8.280 nan 0.000 0.442 181 R N 4.151 124.297 120.500 -0.590 0.000 2.664 181 R HA 0.875 5.214 4.340 -0.000 0.000 0.286 181 R C -1.168 174.584 176.300 -0.914 0.000 0.967 181 R CA -0.628 55.157 56.100 -0.526 0.000 0.933 181 R CB 1.208 31.365 30.300 -0.238 0.000 1.146 181 R HN 0.685 nan 8.270 nan 0.000 0.468 182 A N 1.616 124.138 122.820 -0.496 0.000 2.545 182 A HA 0.428 4.747 4.320 -0.000 0.000 0.253 182 A C 1.369 178.815 177.584 -0.229 0.000 1.074 182 A CA 0.668 52.533 52.037 -0.286 0.000 0.760 182 A CB -1.057 17.923 19.000 -0.034 0.000 1.005 182 A HN 1.651 nan 8.150 nan 0.000 0.506 183 G N 1.338 110.032 108.800 -0.177 0.000 2.175 183 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 183 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 183 G C 0.289 175.144 174.900 -0.076 0.000 0.982 183 G CA 0.379 45.431 45.100 -0.079 0.000 0.641 183 G HN 1.525 nan 8.290 nan 0.000 0.527 184 Q N 0.980 120.678 119.800 -0.170 0.000 2.417 184 Q HA 0.606 4.946 4.340 -0.000 0.000 0.241 184 Q C 0.763 176.832 176.000 0.115 0.000 1.008 184 Q CA 0.183 55.946 55.803 -0.066 0.000 0.901 184 Q CB 0.852 29.507 28.738 -0.138 0.000 1.259 184 Q HN 0.921 nan 8.270 nan 0.000 0.489 185 S N 0.714 116.481 115.700 0.112 0.000 2.603 185 S HA 0.096 4.566 4.470 -0.000 0.000 0.268 185 S C 1.213 175.897 174.600 0.139 0.000 1.317 185 S CA -0.451 57.828 58.200 0.131 0.000 1.012 185 S CB 1.118 64.351 63.200 0.054 0.000 0.926 185 S HN 0.560 nan 8.310 nan 0.000 0.539 186 V N 1.746 121.623 119.914 -0.061 0.000 2.324 186 V HA -0.188 3.931 4.120 -0.000 0.000 0.250 186 V C 2.585 178.616 176.094 -0.104 0.000 1.060 186 V CA 2.372 64.480 62.300 -0.321 0.000 1.042 186 V CB -1.448 30.169 31.823 -0.344 0.000 0.650 186 V HN 0.865 nan 8.190 nan 0.000 0.450 187 E N 0.116 120.293 120.200 -0.038 0.000 2.085 187 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 187 E C 2.283 178.896 176.600 0.021 0.000 0.994 187 E CA 1.359 57.755 56.400 -0.006 0.000 0.801 187 E CB -0.429 29.272 29.700 0.002 0.000 0.743 187 E HN 0.441 nan 8.360 nan 0.000 0.453 188 R N 0.385 120.909 120.500 0.040 0.000 2.091 188 R HA -0.097 4.242 4.340 -0.000 0.000 0.238 188 R C 2.041 178.393 176.300 0.088 0.000 1.136 188 R CA 2.157 58.292 56.100 0.059 0.000 0.959 188 R CB -1.031 29.302 30.300 0.056 0.000 0.856 188 R HN 0.187 nan 8.270 nan 0.000 0.437 189 T N 0.291 114.917 114.554 0.120 0.000 2.708 189 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 189 T C 1.801 176.546 174.700 0.075 0.000 1.037 189 T CA 1.600 63.788 62.100 0.146 0.000 1.146 189 T CB -0.575 68.446 68.868 0.255 0.000 0.865 189 T HN 0.436 nan 8.240 nan 0.000 0.435 190 A N 1.253 124.095 122.820 0.036 0.000 1.933 190 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 190 A C 2.295 179.917 177.584 0.064 0.000 1.175 190 A CA 1.927 53.985 52.037 0.035 0.000 0.628 190 A CB -0.759 18.247 19.000 0.010 0.000 0.814 190 A HN 0.600 nan 8.150 nan 0.000 0.444 191 Q N -1.086 118.750 119.800 0.059 0.000 2.050 191 Q HA -0.238 4.101 4.340 -0.000 0.000 0.202 191 Q C 2.101 178.152 176.000 0.084 0.000 0.980 191 Q CA 1.671 57.510 55.803 0.060 0.000 0.840 191 Q CB -0.185 28.578 28.738 0.042 0.000 0.898 191 Q HN 0.620 nan 8.270 nan 0.000 0.424 192 Q N -0.171 119.698 119.800 0.115 0.000 2.119 192 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 192 Q C 2.007 178.201 176.000 0.322 0.000 0.972 192 Q CA 1.338 57.247 55.803 0.175 0.000 0.847 192 Q CB -0.333 28.542 28.738 0.229 0.000 0.903 192 Q HN 0.498 nan 8.270 nan 0.000 0.433 193 A N 1.201 124.187 122.820 0.276 0.000 1.902 193 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 193 A C 2.351 180.173 177.584 0.397 0.000 1.181 193 A CA 1.894 54.156 52.037 0.374 0.000 0.623 193 A CB -0.707 18.386 19.000 0.155 0.000 0.818 193 A HN 0.354 nan 8.150 nan 0.000 0.443 194 A N -0.148 122.812 122.820 0.233 0.000 1.908 194 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 194 A C 2.485 180.162 177.584 0.154 0.000 1.181 194 A CA 2.234 54.374 52.037 0.172 0.000 0.627 194 A CB -0.959 18.105 19.000 0.107 0.000 0.818 194 A HN 1.060 nan 8.150 nan 0.000 0.445 195 A N -1.388 121.504 122.820 0.120 0.000 1.898 195 A HA 0.088 4.407 4.320 -0.000 0.000 0.216 195 A C 1.936 179.538 177.584 0.030 0.000 1.181 195 A CA 1.367 53.418 52.037 0.022 0.000 0.620 195 A CB -0.668 18.282 19.000 -0.082 0.000 0.819 195 A HN 0.428 nan 8.150 nan 0.000 0.442 196 F N -0.004 120.037 119.950 0.152 0.000 2.102 196 F HA -0.154 4.370 4.527 -0.004 0.000 0.298 196 F C 2.517 178.399 175.800 0.136 0.000 1.105 196 F CA 1.652 59.752 58.000 0.167 0.000 1.239 196 F CB -0.684 38.461 39.000 0.242 0.000 0.991 196 F HN 0.022 nan 8.300 nan 0.000 0.474 197 V N 0.201 120.299 119.914 0.306 0.000 2.287 197 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 197 V C 2.418 178.620 176.094 0.180 0.000 1.053 197 V CA 2.235 64.630 62.300 0.159 0.000 1.027 197 V CB -0.707 31.176 31.823 0.101 0.000 0.646 197 V HN 0.283 nan 8.190 nan 0.000 0.447 198 K N 0.320 120.806 120.400 0.144 0.000 2.063 198 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 198 K C 2.138 178.796 176.600 0.096 0.000 1.048 198 K CA 1.734 58.081 56.287 0.100 0.000 0.928 198 K CB -0.365 32.176 32.500 0.068 0.000 0.713 198 K HN 0.429 nan 8.250 nan 0.000 0.442 199 A N 0.062 122.948 122.820 0.111 0.000 1.930 199 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 199 A C 2.028 179.686 177.584 0.124 0.000 1.175 199 A CA 1.261 53.355 52.037 0.094 0.000 0.627 199 A CB -0.789 18.261 19.000 0.084 0.000 0.815 199 A HN 0.601 nan 8.150 nan 0.000 0.443 200 Y N 0.625 120.968 120.300 0.072 0.000 2.114 200 Y HA -0.204 4.345 4.550 -0.002 0.000 0.284 200 Y C 2.488 178.401 175.900 0.022 0.000 1.143 200 Y CA 1.988 60.117 58.100 0.048 0.000 1.135 200 Y CB -0.133 38.343 38.460 0.026 0.000 0.980 200 Y HN 0.160 nan 8.280 nan 0.000 0.499 201 R N 0.720 121.262 120.500 0.070 0.000 2.105 201 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 201 R C 2.077 178.325 176.300 -0.086 0.000 1.135 201 R CA 1.845 57.933 56.100 -0.019 0.000 0.967 201 R CB -0.709 29.635 30.300 0.072 0.000 0.861 201 R HN 0.565 nan 8.270 nan 0.000 0.442 202 E N 0.355 120.526 120.200 -0.049 0.000 2.077 202 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 202 E C 2.014 178.559 176.600 -0.091 0.000 0.989 202 E CA 1.293 57.662 56.400 -0.052 0.000 0.800 202 E CB -0.101 29.587 29.700 -0.021 0.000 0.746 202 E HN 0.349 nan 8.360 nan 0.000 0.452 203 A N 0.514 123.258 122.820 -0.126 0.000 1.930 203 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 203 A C 2.425 179.889 177.584 -0.201 0.000 1.175 203 A CA 1.026 52.978 52.037 -0.142 0.000 0.627 203 A CB -0.502 18.427 19.000 -0.117 0.000 0.815 203 A HN 0.135 nan 8.150 nan 0.000 0.443 204 V N -0.187 119.527 119.914 -0.334 0.000 2.358 204 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 204 V C 2.739 178.737 176.094 -0.161 0.000 1.047 204 V CA 2.321 64.437 62.300 -0.306 0.000 1.035 204 V CB -0.600 30.944 31.823 -0.465 0.000 0.658 204 V HN 0.739 nan 8.190 nan 0.000 0.452 205 Q N 0.104 119.825 119.800 -0.131 0.000 2.096 205 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 205 Q C 1.072 177.034 176.000 -0.063 0.000 0.982 205 Q CA 1.569 57.326 55.803 -0.076 0.000 0.850 205 Q CB -0.331 28.373 28.738 -0.057 0.000 0.901 205 Q HN 0.593 nan 8.270 nan 0.000 0.422 206 L N 0.000 121.181 121.223 -0.070 0.000 2.949 206 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 206 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 206 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502