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 1bey_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcKASQNID KYLNWYQQKP GKAPKLLIYN DATA SEQUENCE TNNLQTGVPS RFSGSGSGTD FTFTISSLQP EDIATYYcLQ HISRPRTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 1.075 121.647 120.570 0.003 0.000 2.917 2 I HA 0.172 4.343 4.170 0.001 0.000 0.292 2 I C -0.141 175.981 176.117 0.008 0.000 1.510 2 I CA -0.691 60.611 61.300 0.003 0.000 0.858 2 I CB 1.053 39.049 38.000 -0.006 0.000 1.862 2 I HN 0.298 nan 8.210 nan 0.000 0.615 3 Q N 3.914 123.723 119.800 0.015 0.000 3.237 3 Q HA -0.100 4.241 4.340 0.001 0.000 0.397 3 Q C -0.759 175.255 176.000 0.024 0.000 1.085 3 Q CA 0.856 56.672 55.803 0.023 0.000 1.207 3 Q CB 0.515 29.269 28.738 0.027 0.000 1.109 3 Q HN 0.413 nan 8.270 nan 0.000 0.476 4 M N 3.539 123.154 119.600 0.026 0.000 2.190 4 M HA 0.225 4.705 4.480 0.001 0.000 0.312 4 M C -0.512 175.819 176.300 0.051 0.000 0.990 4 M CA -0.238 55.072 55.300 0.016 0.000 0.927 4 M CB 1.463 34.040 32.600 -0.038 0.000 1.571 4 M HN 0.588 nan 8.290 nan 0.000 0.427 5 T N 4.105 118.700 114.554 0.068 0.000 2.864 5 T HA 0.524 4.874 4.350 0.001 0.000 0.299 5 T C -0.246 174.528 174.700 0.125 0.000 1.011 5 T CA -0.418 61.738 62.100 0.094 0.000 0.975 5 T CB 0.833 69.751 68.868 0.083 0.000 0.962 5 T HN 0.704 nan 8.240 nan 0.000 0.448 6 Q N 2.120 122.011 119.800 0.152 0.000 2.407 6 Q HA 0.636 4.976 4.340 0.001 0.000 0.214 6 Q C -0.365 175.736 176.000 0.169 0.000 1.043 6 Q CA -0.681 55.245 55.803 0.204 0.000 0.983 6 Q CB 1.130 30.016 28.738 0.247 0.000 1.211 6 Q HN 0.677 nan 8.270 nan 0.000 0.564 7 S N 0.005 115.813 115.700 0.180 0.000 2.579 7 S HA 0.381 4.852 4.470 0.001 0.000 0.290 7 S C -2.809 171.862 174.600 0.119 0.000 1.123 7 S CA -1.142 57.136 58.200 0.129 0.000 0.894 7 S CB 1.447 64.715 63.200 0.113 0.000 1.095 7 S HN 0.403 nan 8.310 nan 0.000 0.450 8 P HA 0.401 nan 4.420 nan 0.000 0.289 8 P C 0.195 177.546 177.300 0.084 0.000 1.299 8 P CA -0.379 62.765 63.100 0.074 0.000 0.766 8 P CB 0.780 32.512 31.700 0.052 0.000 1.226 9 S N -1.348 114.394 115.700 0.071 0.000 2.387 9 S HA 0.032 4.503 4.470 0.001 0.000 0.221 9 S C 1.059 175.695 174.600 0.060 0.000 1.041 9 S CA 0.672 58.913 58.200 0.069 0.000 0.959 9 S CB -0.190 63.046 63.200 0.060 0.000 0.843 9 S HN 0.605 nan 8.310 nan 0.000 0.488 10 S N 1.269 117.002 115.700 0.056 0.000 2.620 10 S HA 0.559 5.030 4.470 0.001 0.000 0.244 10 S C -0.695 173.940 174.600 0.058 0.000 1.192 10 S CA -0.882 57.351 58.200 0.056 0.000 1.148 10 S CB -0.072 63.154 63.200 0.044 0.000 1.106 10 S HN 0.321 nan 8.310 nan 0.000 0.474 11 L N 2.575 123.837 121.223 0.065 0.000 2.347 11 L HA 0.959 5.299 4.340 0.001 0.000 0.268 11 L C 0.050 176.961 176.870 0.068 0.000 1.019 11 L CA -0.286 54.588 54.840 0.056 0.000 0.806 11 L CB 1.559 43.642 42.059 0.039 0.000 1.339 11 L HN 0.393 nan 8.230 nan 0.000 0.463 12 S N 0.232 115.969 115.700 0.062 0.000 2.359 12 S HA 0.774 5.244 4.470 0.001 0.000 0.148 12 S C -0.211 174.425 174.600 0.060 0.000 1.610 12 S CA -0.082 58.166 58.200 0.079 0.000 1.274 12 S CB -0.533 62.724 63.200 0.096 0.000 1.380 12 S HN 1.127 nan 8.310 nan 0.000 0.380 13 A N 1.894 124.739 122.820 0.041 0.000 2.275 13 A HA 0.895 5.216 4.320 0.001 0.000 0.282 13 A C 0.446 178.042 177.584 0.019 0.000 1.275 13 A CA -0.361 51.686 52.037 0.017 0.000 0.842 13 A CB 0.315 19.308 19.000 -0.011 0.000 1.280 13 A HN 0.638 nan 8.150 nan 0.000 0.508 14 S N -2.158 113.541 115.700 -0.002 0.000 2.709 14 S HA 0.509 4.980 4.470 0.001 0.000 0.302 14 S C -0.722 173.866 174.600 -0.021 0.000 1.127 14 S CA -0.598 57.595 58.200 -0.012 0.000 0.905 14 S CB 1.565 64.754 63.200 -0.018 0.000 1.151 14 S HN 0.624 nan 8.310 nan 0.000 0.510 15 V N 2.095 121.991 119.914 -0.030 0.000 2.403 15 V HA 0.509 4.630 4.120 0.001 0.000 0.265 15 V C 1.302 177.374 176.094 -0.036 0.000 1.034 15 V CA 0.929 63.210 62.300 -0.032 0.000 1.036 15 V CB -0.632 31.167 31.823 -0.040 0.000 1.032 15 V HN 1.313 nan 8.190 nan 0.000 0.478 16 G N 4.003 112.779 108.800 -0.040 0.000 2.231 16 G HA2 -0.165 3.796 3.960 0.001 0.000 0.206 16 G HA3 -0.165 3.796 3.960 0.001 0.000 0.206 16 G C -0.184 174.689 174.900 -0.045 0.000 0.996 16 G CA -0.162 44.911 45.100 -0.044 0.000 0.645 16 G HN 0.662 nan 8.290 nan 0.000 0.498 17 D N 0.481 120.855 120.400 -0.042 0.000 2.312 17 D HA 0.568 5.208 4.640 0.001 0.000 0.248 17 D C 0.884 177.148 176.300 -0.061 0.000 1.086 17 D CA -0.312 53.661 54.000 -0.045 0.000 0.948 17 D CB 0.517 41.296 40.800 -0.035 0.000 1.162 17 D HN 0.567 nan 8.370 nan 0.000 0.446 18 R N 0.147 120.606 120.500 -0.069 0.000 2.294 18 R HA 0.508 4.849 4.340 0.001 0.000 0.319 18 R C -1.399 174.833 176.300 -0.114 0.000 0.984 18 R CA -0.732 55.311 56.100 -0.095 0.000 0.861 18 R CB 0.569 30.815 30.300 -0.090 0.000 1.104 18 R HN 0.136 nan 8.270 nan 0.000 0.451 19 V N 2.951 122.767 119.914 -0.162 0.000 2.439 19 V HA 0.323 4.444 4.120 0.001 0.000 0.282 19 V C 0.022 175.932 176.094 -0.306 0.000 1.039 19 V CA -0.553 61.625 62.300 -0.203 0.000 0.913 19 V CB 1.576 33.259 31.823 -0.235 0.000 0.983 19 V HN 0.844 nan 8.190 nan 0.000 0.460 20 T N 6.340 120.744 114.554 -0.251 0.000 2.934 20 T HA 0.574 4.925 4.350 0.001 0.000 0.328 20 T C -0.268 174.301 174.700 -0.219 0.000 1.068 20 T CA -0.078 61.863 62.100 -0.264 0.000 1.018 20 T CB 0.354 69.136 68.868 -0.144 0.000 1.009 20 T HN 0.411 nan 8.240 nan 0.000 0.471 21 I N 3.660 124.038 120.570 -0.319 0.000 2.428 21 I HA 0.489 4.659 4.170 0.001 0.000 0.296 21 I C 0.604 176.766 176.117 0.075 0.000 0.985 21 I CA -0.659 60.593 61.300 -0.081 0.000 1.260 21 I CB 1.690 39.693 38.000 0.004 0.000 1.389 21 I HN 0.554 nan 8.210 nan 0.000 0.484 22 T N 1.910 116.578 114.554 0.191 0.000 2.861 22 T HA 0.585 4.936 4.350 0.001 0.000 0.287 22 T C -0.641 174.268 174.700 0.349 0.000 1.003 22 T CA -0.835 61.432 62.100 0.277 0.000 0.977 22 T CB 1.382 70.355 68.868 0.175 0.000 0.996 22 T HN 0.789 nan 8.240 nan 0.000 0.448 23 c N 2.912 121.776 118.600 0.441 0.000 2.442 23 c HA 0.747 5.317 4.570 0.001 0.000 0.335 23 c C 0.099 174.369 174.090 0.300 0.000 1.134 23 c CA -1.135 55.389 56.329 0.324 0.000 1.344 23 c CB 0.296 42.965 42.510 0.266 0.000 1.956 23 c HN 1.273 nan 8.230 nan 0.000 0.438 24 K N 3.037 123.572 120.400 0.225 0.000 2.143 24 K HA 0.637 4.958 4.320 0.001 0.000 0.239 24 K C -0.117 176.591 176.600 0.180 0.000 1.048 24 K CA 0.270 56.683 56.287 0.210 0.000 0.867 24 K CB 0.867 33.451 32.500 0.140 0.000 1.088 24 K HN 1.152 nan 8.250 nan 0.000 0.510 25 A N 0.914 123.834 122.820 0.167 0.000 2.427 25 A HA 0.290 4.611 4.320 0.001 0.000 0.298 25 A C 0.631 178.266 177.584 0.085 0.000 1.036 25 A CA -0.237 51.867 52.037 0.110 0.000 0.701 25 A CB 1.321 20.400 19.000 0.133 0.000 1.250 25 A HN 0.854 nan 8.150 nan 0.000 0.412 26 S N 2.381 118.115 115.700 0.056 0.000 2.377 26 S HA -0.230 4.241 4.470 0.001 0.000 0.224 26 S C 0.991 175.617 174.600 0.043 0.000 1.042 26 S CA 1.854 60.081 58.200 0.044 0.000 1.086 26 S CB -0.628 62.590 63.200 0.031 0.000 0.995 26 S HN 0.814 nan 8.310 nan 0.000 0.428 27 Q N 0.708 120.531 119.800 0.037 0.000 2.665 27 Q HA 0.388 4.729 4.340 0.001 0.000 0.176 27 Q C -0.241 175.791 176.000 0.054 0.000 1.025 27 Q CA -0.995 54.828 55.803 0.033 0.000 0.953 27 Q CB 0.152 28.899 28.738 0.014 0.000 2.143 27 Q HN 0.394 nan 8.270 nan 0.000 0.464 28 N N 0.460 119.185 118.700 0.041 0.000 2.530 28 N HA 0.108 4.849 4.740 0.001 0.000 0.277 28 N C -0.152 175.397 175.510 0.066 0.000 1.168 28 N CA 0.197 53.283 53.050 0.061 0.000 0.979 28 N CB 0.896 39.401 38.487 0.031 0.000 1.141 28 N HN 0.436 nan 8.380 nan 0.000 0.459 29 I N 1.069 121.727 120.570 0.147 0.000 4.033 29 I HA 0.082 4.253 4.170 0.001 0.000 0.296 29 I C 0.904 177.145 176.117 0.207 0.000 1.210 29 I CA 0.328 61.722 61.300 0.156 0.000 1.341 29 I CB -1.023 37.107 38.000 0.216 0.000 1.369 29 I HN 0.669 nan 8.210 nan 0.000 0.453 30 D N 1.512 122.077 120.400 0.275 0.000 4.234 30 D HA -0.307 4.333 4.640 0.001 0.000 0.145 30 D C 1.071 177.597 176.300 0.377 0.000 0.876 30 D CA 2.143 56.302 54.000 0.265 0.000 1.055 30 D CB -0.835 40.095 40.800 0.217 0.000 0.577 30 D HN 0.309 nan 8.370 nan 0.000 0.596 31 K N -0.331 120.297 120.400 0.380 0.000 2.372 31 K HA 0.135 4.455 4.320 0.001 0.000 0.200 31 K C 0.337 176.936 176.600 -0.002 0.000 1.022 31 K CA 0.058 56.445 56.287 0.167 0.000 1.125 31 K CB 0.086 32.576 32.500 -0.017 0.000 0.855 31 K HN 0.373 nan 8.250 nan 0.000 0.524 32 Y N 2.187 122.451 120.300 -0.060 0.000 2.994 32 Y HA 0.283 4.834 4.550 0.001 0.000 0.393 32 Y C -0.339 175.516 175.900 -0.075 0.000 1.118 32 Y CA -0.733 57.196 58.100 -0.284 0.000 1.906 32 Y CB -0.026 38.075 38.460 -0.599 0.000 1.925 32 Y HN 0.111 nan 8.280 nan 0.000 0.446 33 L N 1.027 122.262 121.223 0.020 0.000 2.471 33 L HA 0.444 4.784 4.340 0.001 0.000 0.263 33 L C -0.665 176.036 176.870 -0.281 0.000 0.985 33 L CA -0.249 54.420 54.840 -0.285 0.000 0.868 33 L CB 0.672 42.180 42.059 -0.918 0.000 1.203 33 L HN 0.301 nan 8.230 nan 0.000 0.429 34 N N 3.071 121.592 118.700 -0.298 0.000 2.385 34 N HA 0.478 5.219 4.740 0.001 0.000 0.291 34 N C -1.480 173.665 175.510 -0.608 0.000 1.298 34 N CA -0.228 52.644 53.050 -0.297 0.000 0.955 34 N CB 0.501 38.803 38.487 -0.309 0.000 1.096 34 N HN 0.410 nan 8.380 nan 0.000 0.543 35 W N -0.883 120.214 121.300 -0.338 0.000 3.479 35 W HA 0.375 5.036 4.660 0.001 0.000 0.304 35 W C -1.617 174.623 176.519 -0.466 0.000 1.243 35 W CA -0.530 56.641 57.345 -0.290 0.000 1.202 35 W CB 0.696 29.864 29.460 -0.487 0.000 1.346 35 W HN 0.301 nan 8.180 nan 0.000 0.539 36 Y N 0.973 121.356 120.300 0.139 0.000 2.545 36 Y HA 0.449 4.999 4.550 0.001 0.000 0.348 36 Y C -0.287 175.689 175.900 0.128 0.000 1.002 36 Y CA -1.593 56.575 58.100 0.113 0.000 1.039 36 Y CB 2.271 40.814 38.460 0.139 0.000 1.271 36 Y HN 0.333 nan 8.280 nan 0.000 0.467 37 Q N 2.520 122.433 119.800 0.188 0.000 2.333 37 Q HA 0.352 4.693 4.340 0.001 0.000 0.265 37 Q C -1.306 174.666 176.000 -0.047 0.000 0.989 37 Q CA -0.762 55.000 55.803 -0.069 0.000 0.842 37 Q CB 1.641 30.336 28.738 -0.072 0.000 1.262 37 Q HN 0.811 nan 8.270 nan 0.000 0.451 38 Q N 4.607 124.331 119.800 -0.127 0.000 2.721 38 Q HA 0.231 4.572 4.340 0.001 0.000 0.257 38 Q C -0.885 175.067 176.000 -0.078 0.000 1.070 38 Q CA -0.343 55.447 55.803 -0.021 0.000 0.910 38 Q CB 0.746 29.545 28.738 0.102 0.000 1.163 38 Q HN 0.579 nan 8.270 nan 0.000 0.501 39 K N 2.177 122.533 120.400 -0.073 0.000 2.580 39 K HA -0.035 4.286 4.320 0.001 0.000 0.278 39 K C -2.332 174.257 176.600 -0.019 0.000 0.960 39 K CA -0.832 55.427 56.287 -0.047 0.000 0.988 39 K CB 0.037 32.532 32.500 -0.009 0.000 0.887 39 K HN 0.378 nan 8.250 nan 0.000 0.509 40 P HA -0.106 nan 4.420 nan 0.000 0.256 40 P C 0.423 177.728 177.300 0.009 0.000 1.189 40 P CA 1.206 64.311 63.100 0.009 0.000 0.808 40 P CB 0.157 31.871 31.700 0.024 0.000 0.793 41 G N 2.596 111.401 108.800 0.008 0.000 2.234 41 G HA2 -0.248 3.712 3.960 0.001 0.000 0.235 41 G HA3 -0.248 3.712 3.960 0.001 0.000 0.235 41 G C 0.486 175.387 174.900 0.002 0.000 0.997 41 G CA -0.006 45.097 45.100 0.004 0.000 0.623 41 G HN 0.486 nan 8.290 nan 0.000 0.514 42 K N 0.401 120.804 120.400 0.004 0.000 2.836 42 K HA 0.792 5.113 4.320 0.001 0.000 0.300 42 K C 0.646 177.248 176.600 0.004 0.000 1.004 42 K CA -0.086 56.203 56.287 0.004 0.000 1.140 42 K CB 0.548 33.053 32.500 0.009 0.000 1.458 42 K HN 0.569 nan 8.250 nan 0.000 0.550 43 A N 0.860 123.685 122.820 0.008 0.000 2.322 43 A HA 0.554 4.875 4.320 0.001 0.000 0.327 43 A C -2.508 175.096 177.584 0.033 0.000 1.134 43 A CA -1.720 50.321 52.037 0.006 0.000 0.831 43 A CB 0.382 19.382 19.000 0.000 0.000 1.288 43 A HN 0.328 nan 8.150 nan 0.000 0.472 44 P HA 0.224 nan 4.420 nan 0.000 0.268 44 P C -0.687 176.712 177.300 0.165 0.000 1.208 44 P CA 0.052 63.221 63.100 0.115 0.000 0.777 44 P CB 0.425 32.152 31.700 0.045 0.000 0.875 45 K N 1.763 122.302 120.400 0.232 0.000 2.426 45 K HA 0.477 4.798 4.320 0.001 0.000 0.251 45 K C -1.491 175.206 176.600 0.162 0.000 0.941 45 K CA -1.003 55.383 56.287 0.165 0.000 0.808 45 K CB 1.221 33.770 32.500 0.082 0.000 1.265 45 K HN 0.235 nan 8.250 nan 0.000 0.432 46 L N 5.461 126.670 121.223 -0.023 0.000 2.278 46 L HA 0.254 4.594 4.340 0.001 0.000 0.287 46 L C -0.100 176.639 176.870 -0.220 0.000 1.072 46 L CA 0.295 54.914 54.840 -0.370 0.000 0.819 46 L CB 0.576 42.413 42.059 -0.370 0.000 1.176 46 L HN 0.838 nan 8.230 nan 0.000 0.435 47 L N 5.707 126.787 121.223 -0.238 0.000 2.463 47 L HA 0.372 4.713 4.340 0.001 0.000 0.219 47 L C -0.076 176.776 176.870 -0.029 0.000 1.088 47 L CA 0.279 55.054 54.840 -0.109 0.000 0.849 47 L CB 0.194 42.143 42.059 -0.183 0.000 1.012 47 L HN 0.516 nan 8.230 nan 0.000 0.468 48 I N -0.708 119.850 120.570 -0.019 0.000 2.715 48 I HA 0.137 4.307 4.170 0.001 0.000 0.288 48 I C -1.605 174.609 176.117 0.161 0.000 1.371 48 I CA -0.835 60.546 61.300 0.135 0.000 1.056 48 I CB 2.086 40.191 38.000 0.175 0.000 1.339 48 I HN -0.144 nan 8.210 nan 0.000 0.425 49 Y N 4.715 124.979 120.300 -0.061 0.000 2.393 49 Y HA 0.586 5.136 4.550 0.001 0.000 0.341 49 Y C 0.272 176.159 175.900 -0.022 0.000 0.988 49 Y CA -2.070 55.974 58.100 -0.093 0.000 1.078 49 Y CB 0.914 39.299 38.460 -0.125 0.000 1.203 49 Y HN 0.635 nan 8.280 nan 0.000 0.453 50 N N 3.294 121.971 118.700 -0.038 0.000 2.699 50 N HA -0.263 4.478 4.740 0.001 0.000 0.257 50 N C 0.588 176.067 175.510 -0.053 0.000 1.077 50 N CA 1.664 54.655 53.050 -0.098 0.000 0.702 50 N CB -1.042 37.297 38.487 -0.247 0.000 0.886 50 N HN 1.363 nan 8.380 nan 0.000 0.549 51 T N -3.742 110.867 114.554 0.092 0.000 12.655 51 T HA -0.364 3.987 4.350 0.001 0.000 0.417 51 T C 0.537 175.365 174.700 0.214 0.000 1.457 51 T CA 1.831 64.083 62.100 0.253 0.000 2.398 51 T CB -1.204 67.834 68.868 0.284 0.000 2.819 51 T HN 0.720 nan 8.240 nan 0.000 0.750 52 N N 1.366 120.104 118.700 0.064 0.000 2.301 52 N HA 0.122 4.863 4.740 0.001 0.000 0.247 52 N C -1.086 174.397 175.510 -0.045 0.000 1.347 52 N CA -0.562 52.513 53.050 0.042 0.000 0.844 52 N CB 0.428 38.937 38.487 0.037 0.000 1.332 52 N HN 0.558 nan 8.380 nan 0.000 0.494 53 N N 1.389 119.986 118.700 -0.173 0.000 2.438 53 N HA 0.222 4.963 4.740 0.001 0.000 0.282 53 N C -0.683 174.809 175.510 -0.031 0.000 1.037 53 N CA -0.412 52.456 53.050 -0.303 0.000 0.942 53 N CB 2.001 39.872 38.487 -1.027 0.000 1.136 53 N HN 0.191 nan 8.380 nan 0.000 0.481 54 L N 1.892 123.180 121.223 0.107 0.000 2.375 54 L HA 0.254 4.595 4.340 0.001 0.000 0.271 54 L C 0.560 177.615 176.870 0.309 0.000 1.107 54 L CA -0.110 54.847 54.840 0.195 0.000 0.806 54 L CB 1.429 43.566 42.059 0.132 0.000 1.146 54 L HN 0.601 nan 8.230 nan 0.000 0.447 55 Q N 1.464 121.383 119.800 0.199 0.000 2.237 55 Q HA 0.320 4.661 4.340 0.001 0.000 0.219 55 Q C -0.497 175.541 176.000 0.064 0.000 0.999 55 Q CA -0.306 55.544 55.803 0.078 0.000 0.959 55 Q CB 1.076 29.808 28.738 -0.010 0.000 1.173 55 Q HN 0.728 nan 8.270 nan 0.000 0.527 56 T N -1.165 113.396 114.554 0.012 0.000 2.845 56 T HA 0.602 4.953 4.350 0.001 0.000 0.288 56 T C 0.857 175.572 174.700 0.025 0.000 0.980 56 T CA 0.076 62.190 62.100 0.022 0.000 1.071 56 T CB 1.060 69.930 68.868 0.002 0.000 0.941 56 T HN 1.075 nan 8.240 nan 0.000 0.487 57 G N 2.051 110.874 108.800 0.038 0.000 3.079 57 G HA2 -0.277 3.684 3.960 0.001 0.000 0.214 57 G HA3 -0.277 3.684 3.960 0.001 0.000 0.214 57 G C 0.152 175.098 174.900 0.077 0.000 1.335 57 G CA -0.233 44.895 45.100 0.046 0.000 0.822 57 G HN 1.139 nan 8.290 nan 0.000 0.545 58 V N 4.630 124.605 119.914 0.102 0.000 2.644 58 V HA 0.268 4.388 4.120 0.001 0.000 0.305 58 V C -0.465 175.736 176.094 0.177 0.000 1.053 58 V CA 0.155 62.565 62.300 0.182 0.000 1.186 58 V CB 0.599 32.543 31.823 0.201 0.000 0.895 58 V HN 0.436 nan 8.190 nan 0.000 0.490 59 P HA 0.002 nan 4.420 nan 0.000 0.276 59 P C 0.696 178.002 177.300 0.009 0.000 1.264 59 P CA 0.340 63.450 63.100 0.017 0.000 0.815 59 P CB 0.279 31.863 31.700 -0.193 0.000 1.121 60 S N -1.421 114.228 115.700 -0.085 0.000 2.512 60 S HA 0.026 4.497 4.470 0.001 0.000 0.216 60 S C 1.274 175.810 174.600 -0.107 0.000 1.006 60 S CA -0.409 57.760 58.200 -0.051 0.000 0.915 60 S CB -0.335 62.840 63.200 -0.041 0.000 0.824 60 S HN 0.456 nan 8.310 nan 0.000 0.497 61 R N 0.111 120.446 120.500 -0.275 0.000 2.313 61 R HA 0.265 4.606 4.340 0.001 0.000 0.199 61 R C -0.807 175.328 176.300 -0.276 0.000 0.958 61 R CA 0.003 55.917 56.100 -0.309 0.000 1.047 61 R CB -0.392 29.659 30.300 -0.415 0.000 0.955 61 R HN 0.324 nan 8.270 nan 0.000 0.481 62 F N 1.319 121.274 119.950 0.007 0.000 2.458 62 F HA 0.534 5.062 4.527 0.001 0.000 0.330 62 F C 0.263 176.083 175.800 0.033 0.000 1.082 62 F CA -1.176 56.848 58.000 0.040 0.000 0.995 62 F CB 2.019 41.088 39.000 0.114 0.000 1.170 62 F HN 0.132 nan 8.300 nan 0.000 0.478 63 S N -0.177 115.671 115.700 0.247 0.000 2.608 63 S HA 0.699 5.169 4.470 0.001 0.000 0.285 63 S C -0.953 173.698 174.600 0.085 0.000 1.108 63 S CA -0.851 57.424 58.200 0.125 0.000 0.858 63 S CB 0.948 64.189 63.200 0.069 0.000 1.077 63 S HN 0.997 nan 8.310 nan 0.000 0.450 64 G N 0.348 109.195 108.800 0.078 0.000 2.491 64 G HA2 0.702 4.662 3.960 0.001 0.000 0.327 64 G HA3 0.702 4.662 3.960 0.001 0.000 0.327 64 G C -0.931 174.036 174.900 0.112 0.000 1.189 64 G CA -0.860 44.306 45.100 0.109 0.000 0.956 64 G HN 0.967 nan 8.290 nan 0.000 0.491 65 S N -1.024 114.768 115.700 0.153 0.000 2.548 65 S HA 0.738 5.209 4.470 0.001 0.000 0.276 65 S C 0.624 175.264 174.600 0.067 0.000 1.129 65 S CA 0.318 58.572 58.200 0.089 0.000 0.931 65 S CB 1.380 64.611 63.200 0.052 0.000 1.068 65 S HN 2.060 nan 8.310 nan 0.000 0.480 66 G N 2.673 111.479 108.800 0.009 0.000 2.550 66 G HA2 0.003 3.964 3.960 0.001 0.000 0.277 66 G HA3 0.003 3.964 3.960 0.001 0.000 0.277 66 G C -0.189 174.642 174.900 -0.116 0.000 1.190 66 G CA 0.349 45.406 45.100 -0.072 0.000 0.971 66 G HN 2.267 nan 8.290 nan 0.000 0.559 67 S N -2.988 112.481 115.700 -0.385 0.000 2.798 67 S HA 0.611 5.081 4.470 0.001 0.000 0.277 67 S C 0.601 174.928 174.600 -0.456 0.000 0.840 67 S CA 0.436 58.321 58.200 -0.525 0.000 0.967 67 S CB 0.797 64.003 63.200 0.010 0.000 1.219 67 S HN 3.119 nan 8.310 nan 0.000 0.481 68 G N 0.977 109.575 108.800 -0.337 0.000 2.893 68 G HA2 0.251 4.211 3.960 0.001 0.000 0.160 68 G HA3 0.251 4.211 3.960 0.001 0.000 0.160 68 G C 0.592 175.520 174.900 0.048 0.000 2.432 68 G CA 1.070 46.111 45.100 -0.099 0.000 1.388 68 G HN 2.181 nan 8.290 nan 0.000 0.415 69 T N -2.090 112.440 114.554 -0.040 0.000 3.608 69 T HA 0.295 4.646 4.350 0.001 0.000 0.293 69 T C 0.160 174.988 174.700 0.213 0.000 0.933 69 T CA 1.056 63.275 62.100 0.198 0.000 1.081 69 T CB 0.475 69.410 68.868 0.112 0.000 1.166 69 T HN 0.560 nan 8.240 nan 0.000 0.500 70 D N 0.895 121.285 120.400 -0.016 0.000 2.371 70 D HA 0.464 5.105 4.640 0.001 0.000 0.256 70 D C -1.127 175.109 176.300 -0.106 0.000 1.193 70 D CA 0.033 54.049 54.000 0.026 0.000 0.881 70 D CB 0.117 40.903 40.800 -0.023 0.000 1.143 70 D HN 0.206 nan 8.370 nan 0.000 0.473 71 F N 1.566 121.606 119.950 0.151 0.000 2.593 71 F HA 0.592 5.119 4.527 0.001 0.000 0.320 71 F C 0.113 176.076 175.800 0.271 0.000 1.060 71 F CA -0.628 57.506 58.000 0.223 0.000 0.940 71 F CB 2.624 41.791 39.000 0.279 0.000 1.268 71 F HN 0.108 nan 8.300 nan 0.000 0.475 72 T N 1.801 116.639 114.554 0.472 0.000 3.041 72 T HA 0.388 4.738 4.350 0.001 0.000 0.321 72 T C -1.991 172.809 174.700 0.167 0.000 1.184 72 T CA -0.509 61.759 62.100 0.280 0.000 1.050 72 T CB 1.549 70.492 68.868 0.124 0.000 1.159 72 T HN 0.379 nan 8.240 nan 0.000 0.469 73 F N 2.511 122.275 119.950 -0.310 0.000 2.467 73 F HA 0.754 5.281 4.527 0.001 0.000 0.336 73 F C -0.764 174.793 175.800 -0.404 0.000 1.123 73 F CA -0.548 57.034 58.000 -0.698 0.000 0.964 73 F CB 1.394 39.306 39.000 -1.814 0.000 1.136 73 F HN 0.479 nan 8.300 nan 0.000 0.447 74 T N 7.387 121.716 114.554 -0.375 0.000 2.876 74 T HA 0.550 4.900 4.350 0.001 0.000 0.289 74 T C -0.338 174.190 174.700 -0.288 0.000 1.014 74 T CA -0.484 61.386 62.100 -0.384 0.000 0.986 74 T CB 1.592 70.354 68.868 -0.175 0.000 1.021 74 T HN 0.492 nan 8.240 nan 0.000 0.458 75 I N 2.971 123.367 120.570 -0.291 0.000 2.361 75 I HA 0.159 4.329 4.170 0.001 0.000 0.282 75 I C 1.470 177.509 176.117 -0.130 0.000 1.075 75 I CA -0.348 60.873 61.300 -0.131 0.000 1.205 75 I CB 0.847 38.775 38.000 -0.119 0.000 1.406 75 I HN 0.685 nan 8.210 nan 0.000 0.481 76 S N 3.654 119.282 115.700 -0.120 0.000 2.445 76 S HA -0.268 4.203 4.470 0.001 0.000 0.293 76 S C 0.810 175.347 174.600 -0.105 0.000 1.163 76 S CA 2.354 60.488 58.200 -0.109 0.000 1.287 76 S CB -0.290 62.838 63.200 -0.119 0.000 1.234 76 S HN 0.839 nan 8.310 nan 0.000 0.446 77 S N -0.328 115.299 115.700 -0.121 0.000 2.546 77 S HA 0.646 5.117 4.470 0.001 0.000 0.272 77 S C -1.135 173.406 174.600 -0.099 0.000 1.140 77 S CA -1.027 57.115 58.200 -0.096 0.000 0.920 77 S CB 1.880 65.030 63.200 -0.084 0.000 1.083 77 S HN 0.293 nan 8.310 nan 0.000 0.476 78 L N 2.364 123.549 121.223 -0.063 0.000 2.305 78 L HA 0.535 4.876 4.340 0.001 0.000 0.281 78 L C -0.273 176.590 176.870 -0.013 0.000 1.085 78 L CA 0.336 55.161 54.840 -0.024 0.000 0.813 78 L CB 1.057 43.111 42.059 -0.009 0.000 1.157 78 L HN 0.856 nan 8.230 nan 0.000 0.436 79 Q N 6.231 126.039 119.800 0.014 0.000 2.342 79 Q HA 0.388 4.728 4.340 0.001 0.000 0.267 79 Q C -1.768 174.261 176.000 0.049 0.000 1.038 79 Q CA -1.856 53.956 55.803 0.015 0.000 0.832 79 Q CB 1.968 30.705 28.738 -0.002 0.000 1.323 79 Q HN 0.478 nan 8.270 nan 0.000 0.448 80 P HA -0.241 nan 4.420 nan 0.000 0.229 80 P C 0.026 177.356 177.300 0.049 0.000 1.147 80 P CA 1.429 64.544 63.100 0.025 0.000 0.766 80 P CB 0.190 31.885 31.700 -0.008 0.000 0.775 81 E N -1.139 119.104 120.200 0.071 0.000 2.476 81 E HA 0.069 4.420 4.350 0.001 0.000 0.196 81 E C 0.231 176.923 176.600 0.152 0.000 1.029 81 E CA -0.249 56.206 56.400 0.091 0.000 0.896 81 E CB -0.196 29.552 29.700 0.079 0.000 1.012 81 E HN 0.106 nan 8.360 nan 0.000 0.475 82 D N 1.463 121.976 120.400 0.187 0.000 2.559 82 D HA 0.207 4.848 4.640 0.001 0.000 0.234 82 D C 0.008 176.476 176.300 0.281 0.000 1.226 82 D CA -0.140 54.045 54.000 0.308 0.000 0.830 82 D CB 0.400 41.428 40.800 0.380 0.000 1.028 82 D HN 0.278 nan 8.370 nan 0.000 0.492 83 I N 1.551 122.222 120.570 0.169 0.000 2.213 83 I HA 0.246 4.417 4.170 0.001 0.000 0.295 83 I C 0.758 176.921 176.117 0.076 0.000 1.172 83 I CA -0.175 61.209 61.300 0.141 0.000 1.443 83 I CB 0.137 38.205 38.000 0.114 0.000 1.491 83 I HN -0.100 nan 8.210 nan 0.000 0.652 84 A N 3.617 126.448 122.820 0.019 0.000 3.120 84 A HA 0.907 5.228 4.320 0.001 0.000 0.213 84 A C -0.181 177.267 177.584 -0.227 0.000 1.202 84 A CA -0.429 51.475 52.037 -0.221 0.000 0.876 84 A CB 1.292 19.945 19.000 -0.577 0.000 1.456 84 A HN 0.304 nan 8.150 nan 0.000 0.530 85 T N 0.465 114.786 114.554 -0.387 0.000 3.031 85 T HA 0.554 4.904 4.350 0.001 0.000 0.305 85 T C -1.831 172.650 174.700 -0.365 0.000 0.985 85 T CA 0.038 62.004 62.100 -0.223 0.000 1.008 85 T CB 0.389 69.154 68.868 -0.171 0.000 1.005 85 T HN 0.346 nan 8.240 nan 0.000 0.444 86 Y N 1.722 121.993 120.300 -0.049 0.000 2.361 86 Y HA 0.654 5.204 4.550 0.001 0.000 0.332 86 Y C -0.348 175.542 175.900 -0.017 0.000 1.101 86 Y CA -1.141 57.000 58.100 0.068 0.000 1.137 86 Y CB 0.909 39.556 38.460 0.313 0.000 1.207 86 Y HN 0.544 nan 8.280 nan 0.000 0.463 87 Y N 1.320 121.871 120.300 0.419 0.000 2.485 87 Y HA 0.574 5.125 4.550 0.001 0.000 0.345 87 Y C 0.112 176.110 175.900 0.164 0.000 0.998 87 Y CA -1.507 56.773 58.100 0.302 0.000 1.059 87 Y CB 1.633 40.234 38.460 0.234 0.000 1.234 87 Y HN 0.833 nan 8.280 nan 0.000 0.461 88 c N 3.568 122.157 118.600 -0.019 0.000 2.470 88 c HA 0.995 5.565 4.570 0.001 0.000 0.341 88 c C -0.858 172.896 174.090 -0.559 0.000 1.190 88 c CA -0.903 54.919 56.329 -0.845 0.000 1.904 88 c CB 0.694 42.283 42.510 -1.535 0.000 2.354 88 c HN 0.940 nan 8.230 nan 0.000 0.509 89 L N 1.157 121.956 121.223 -0.706 0.000 2.775 89 L HA 0.840 5.181 4.340 0.001 0.000 0.263 89 L C -1.472 175.112 176.870 -0.476 0.000 1.017 89 L CA -0.327 54.100 54.840 -0.688 0.000 0.891 89 L CB 1.840 43.093 42.059 -1.343 0.000 1.482 89 L HN 1.016 nan 8.230 nan 0.000 0.410 90 Q N 0.415 120.037 119.800 -0.297 0.000 2.397 90 Q HA 0.593 4.933 4.340 0.001 0.000 0.275 90 Q C -0.905 175.173 176.000 0.129 0.000 1.090 90 Q CA -0.161 55.613 55.803 -0.048 0.000 0.809 90 Q CB 1.409 30.070 28.738 -0.128 0.000 1.362 90 Q HN 0.793 nan 8.270 nan 0.000 0.431 91 H N 1.720 120.776 119.070 -0.023 0.000 2.567 91 H HA 0.425 4.982 4.556 0.001 0.000 0.267 91 H C 0.217 175.585 175.328 0.067 0.000 1.148 91 H CA -0.458 55.609 56.048 0.033 0.000 1.031 91 H CB -0.278 29.521 29.762 0.061 0.000 1.691 91 H HN 0.641 nan 8.280 nan 0.000 0.588 92 I N 0.601 121.105 120.570 -0.109 0.000 2.072 92 I HA -0.201 3.969 4.170 0.001 0.000 0.235 92 I C 1.280 177.305 176.117 -0.153 0.000 1.058 92 I CA 1.038 62.167 61.300 -0.286 0.000 1.320 92 I CB 0.001 37.824 38.000 -0.294 0.000 1.047 92 I HN 0.111 nan 8.210 nan 0.000 0.397 93 S N -0.358 115.288 115.700 -0.090 0.000 2.301 93 S HA 0.518 4.989 4.470 0.001 0.000 0.245 93 S C -0.100 174.492 174.600 -0.014 0.000 1.191 93 S CA -0.402 57.766 58.200 -0.053 0.000 1.032 93 S CB 0.718 63.891 63.200 -0.045 0.000 1.104 93 S HN 0.216 nan 8.310 nan 0.000 0.453 94 R N 0.464 120.959 120.500 -0.007 0.000 2.728 94 R HA 0.310 4.651 4.340 0.001 0.000 0.259 94 R C -2.951 173.351 176.300 0.002 0.000 1.057 94 R CA -1.114 54.990 56.100 0.007 0.000 0.908 94 R CB 0.573 30.879 30.300 0.010 0.000 1.259 94 R HN 0.449 nan 8.270 nan 0.000 0.472 95 P HA 0.121 nan 4.420 nan 0.000 0.271 95 P C -0.737 176.581 177.300 0.029 0.000 1.233 95 P CA -0.267 62.843 63.100 0.016 0.000 0.789 95 P CB 0.784 32.489 31.700 0.010 0.000 0.951 96 R N -0.237 120.293 120.500 0.050 0.000 2.637 96 R HA 0.528 4.869 4.340 0.001 0.000 0.269 96 R C 0.171 176.535 176.300 0.107 0.000 1.089 96 R CA 0.081 56.221 56.100 0.067 0.000 1.177 96 R CB 0.457 30.810 30.300 0.088 0.000 1.091 96 R HN 0.533 nan 8.270 nan 0.000 0.540 97 T N 0.621 115.235 114.554 0.099 0.000 2.868 97 T HA 0.549 4.899 4.350 0.001 0.000 0.306 97 T C -1.419 173.401 174.700 0.200 0.000 1.224 97 T CA -0.630 61.579 62.100 0.182 0.000 1.012 97 T CB 0.991 69.895 68.868 0.060 0.000 1.221 97 T HN 0.212 nan 8.240 nan 0.000 0.499 98 F N 0.180 120.051 119.950 -0.133 0.000 2.620 98 F HA 0.735 5.263 4.527 0.001 0.000 0.320 98 F C 0.934 176.709 175.800 -0.041 0.000 1.069 98 F CA -1.094 56.821 58.000 -0.142 0.000 0.953 98 F CB 1.191 40.028 39.000 -0.272 0.000 1.322 98 F HN 0.756 nan 8.300 nan 0.000 0.479 99 G N -0.180 108.767 108.800 0.245 0.000 2.572 99 G HA2 0.389 4.350 3.960 0.001 0.000 0.261 99 G HA3 0.389 4.350 3.960 0.001 0.000 0.261 99 G C 0.070 175.163 174.900 0.321 0.000 1.197 99 G CA -0.503 44.733 45.100 0.226 0.000 0.870 99 G HN 0.647 nan 8.290 nan 0.000 0.548 100 Q N -0.257 119.678 119.800 0.225 0.000 2.508 100 Q HA 0.302 4.642 4.340 0.001 0.000 0.214 100 Q C 1.128 177.303 176.000 0.291 0.000 0.979 100 Q CA 0.444 56.377 55.803 0.216 0.000 0.911 100 Q CB -0.589 28.228 28.738 0.131 0.000 0.969 100 Q HN 1.624 nan 8.270 nan 0.000 0.504 101 G N -1.058 107.901 108.800 0.265 0.000 2.712 101 G HA2 -0.003 3.958 3.960 0.001 0.000 0.686 101 G HA3 -0.003 3.958 3.960 0.001 0.000 0.686 101 G C -0.804 174.055 174.900 -0.068 0.000 1.181 101 G CA -0.508 44.509 45.100 -0.139 0.000 0.762 101 G HN 0.143 nan 8.290 nan 0.000 0.641 102 T N 2.541 117.033 114.554 -0.103 0.000 2.864 102 T HA 0.524 4.875 4.350 0.001 0.000 0.299 102 T C 0.413 175.152 174.700 0.066 0.000 1.011 102 T CA -0.574 61.559 62.100 0.055 0.000 0.975 102 T CB 1.655 70.625 68.868 0.169 0.000 0.962 102 T HN 0.748 nan 8.240 nan 0.000 0.448 103 K N 1.973 122.406 120.400 0.055 0.000 2.102 103 K HA 0.644 4.965 4.320 0.001 0.000 0.244 103 K C -0.814 175.865 176.600 0.132 0.000 1.021 103 K CA -0.621 55.708 56.287 0.069 0.000 0.913 103 K CB 0.643 33.172 32.500 0.049 0.000 1.062 103 K HN 0.355 nan 8.250 nan 0.000 0.485 104 V N 2.277 122.286 119.914 0.158 0.000 2.791 104 V HA 0.127 4.247 4.120 0.001 0.000 0.258 104 V C -1.362 174.830 176.094 0.164 0.000 0.875 104 V CA -0.826 61.579 62.300 0.174 0.000 0.922 104 V CB 0.697 32.678 31.823 0.262 0.000 1.034 104 V HN 0.792 nan 8.190 nan 0.000 0.492 105 E N 2.707 122.997 120.200 0.151 0.000 2.384 105 E HA 0.388 4.739 4.350 0.001 0.000 0.266 105 E C -0.338 176.372 176.600 0.183 0.000 1.012 105 E CA 0.056 56.571 56.400 0.192 0.000 0.901 105 E CB 1.413 31.241 29.700 0.215 0.000 0.967 105 E HN 0.538 nan 8.360 nan 0.000 0.435 106 I N 3.108 123.783 120.570 0.175 0.000 2.395 106 I HA 0.090 4.260 4.170 0.001 0.000 0.289 106 I C 0.388 176.548 176.117 0.071 0.000 1.023 106 I CA -0.406 60.955 61.300 0.100 0.000 1.350 106 I CB 0.898 38.927 38.000 0.048 0.000 1.409 106 I HN 0.381 nan 8.210 nan 0.000 0.507 107 K N 7.845 128.257 120.400 0.021 0.000 2.227 107 K HA 0.451 4.772 4.320 0.001 0.000 0.280 107 K C -0.203 176.268 176.600 -0.215 0.000 1.041 107 K CA -0.475 55.779 56.287 -0.055 0.000 0.905 107 K CB 0.984 33.507 32.500 0.040 0.000 1.068 107 K HN 0.708 nan 8.250 nan 0.000 0.470 108 R N 1.027 121.231 120.500 -0.494 0.000 3.416 108 R HA 0.507 4.847 4.340 0.001 0.000 0.236 108 R C -0.933 175.170 176.300 -0.328 0.000 1.576 108 R CA -0.955 54.904 56.100 -0.402 0.000 1.011 108 R CB 0.498 30.515 30.300 -0.473 0.000 1.670 108 R HN 0.347 nan 8.270 nan 0.000 0.519 109 T N 1.193 115.605 114.554 -0.236 0.000 2.829 109 T HA 0.356 4.707 4.350 0.001 0.000 0.280 109 T C -0.319 174.366 174.700 -0.025 0.000 0.999 109 T CA -0.804 61.242 62.100 -0.090 0.000 0.983 109 T CB 1.801 70.637 68.868 -0.053 0.000 0.968 109 T HN 0.377 nan 8.240 nan 0.000 0.446 110 V N 1.976 121.939 119.914 0.081 0.000 2.742 110 V HA 0.164 4.285 4.120 0.001 0.000 0.302 110 V C 0.917 177.049 176.094 0.063 0.000 1.133 110 V CA 0.149 62.530 62.300 0.134 0.000 1.284 110 V CB -0.670 31.213 31.823 0.100 0.000 0.850 110 V HN 1.109 nan 8.190 nan 0.000 0.494 111 A N 4.960 127.831 122.820 0.085 0.000 3.201 111 A HA 0.731 5.051 4.320 0.001 0.000 0.312 111 A C 0.857 178.452 177.584 0.018 0.000 1.011 111 A CA 0.022 52.089 52.037 0.049 0.000 0.987 111 A CB -0.208 18.833 19.000 0.068 0.000 1.060 111 A HN 1.820 nan 8.150 nan 0.000 0.505 112 A N 2.624 125.399 122.820 -0.074 0.000 2.552 112 A HA 0.219 4.540 4.320 0.001 0.000 0.275 112 A C -1.484 176.089 177.584 -0.018 0.000 0.917 112 A CA 0.155 52.108 52.037 -0.140 0.000 1.021 112 A CB -0.652 18.301 19.000 -0.080 0.000 0.774 112 A HN 0.592 nan 8.150 nan 0.000 0.426 113 P HA 0.064 nan 4.420 nan 0.000 0.269 113 P C -0.225 177.182 177.300 0.179 0.000 1.205 113 P CA 0.173 63.398 63.100 0.208 0.000 0.780 113 P CB 0.402 32.199 31.700 0.162 0.000 0.858 114 S N 0.254 116.119 115.700 0.276 0.000 2.594 114 S HA 0.423 4.894 4.470 0.001 0.000 0.296 114 S C -0.187 174.628 174.600 0.357 0.000 1.124 114 S CA -0.637 57.722 58.200 0.265 0.000 1.011 114 S CB 1.221 64.666 63.200 0.410 0.000 1.016 114 S HN 0.188 nan 8.310 nan 0.000 0.485 115 V N 2.721 122.698 119.914 0.106 0.000 2.850 115 V HA 0.629 4.750 4.120 0.001 0.000 0.315 115 V C -0.897 175.136 176.094 -0.102 0.000 1.064 115 V CA -0.608 61.783 62.300 0.151 0.000 0.979 115 V CB 1.133 32.963 31.823 0.012 0.000 1.039 115 V HN 0.919 nan 8.190 nan 0.000 0.452 116 F N 2.020 121.975 119.950 0.007 0.000 2.538 116 F HA 0.394 4.922 4.527 0.001 0.000 0.390 116 F C 0.041 175.684 175.800 -0.260 0.000 1.448 116 F CA -0.738 57.152 58.000 -0.183 0.000 1.115 116 F CB 0.389 39.215 39.000 -0.290 0.000 1.268 116 F HN 0.330 nan 8.300 nan 0.000 0.515 117 I N 2.543 123.135 120.570 0.037 0.000 3.353 117 I HA -0.198 3.972 4.170 0.001 0.000 0.323 117 I C -0.852 175.242 176.117 -0.038 0.000 1.254 117 I CA 0.443 61.787 61.300 0.073 0.000 1.395 117 I CB -0.612 37.339 38.000 -0.082 0.000 1.387 117 I HN 0.060 nan 8.210 nan 0.000 0.504 118 F N 9.575 129.484 119.950 -0.068 0.000 2.335 118 F HA 0.475 5.003 4.527 0.001 0.000 0.365 118 F C -1.561 174.153 175.800 -0.143 0.000 1.122 118 F CA -2.866 55.077 58.000 -0.094 0.000 1.151 118 F CB -0.616 38.381 39.000 -0.005 0.000 1.282 118 F HN 0.415 nan 8.300 nan 0.000 0.513 119 P HA 0.020 nan 4.420 nan 0.000 0.270 119 P C -2.438 174.934 177.300 0.120 0.000 1.221 119 P CA -0.769 62.367 63.100 0.059 0.000 0.788 119 P CB -0.045 31.804 31.700 0.247 0.000 0.904 120 P HA -0.028 nan 4.420 nan 0.000 0.270 120 P C 0.078 177.367 177.300 -0.019 0.000 1.221 120 P CA 0.346 63.386 63.100 -0.099 0.000 0.788 120 P CB 0.164 31.606 31.700 -0.430 0.000 0.904 121 S N 1.055 116.739 115.700 -0.027 0.000 2.592 121 S HA 0.130 4.601 4.470 0.001 0.000 0.305 121 S C 0.517 175.127 174.600 0.018 0.000 1.118 121 S CA -0.354 57.852 58.200 0.010 0.000 1.075 121 S CB -1.138 62.063 63.200 0.002 0.000 1.107 121 S HN 0.313 nan 8.310 nan 0.000 0.503 122 D N 3.033 123.461 120.400 0.047 0.000 5.512 122 D HA -0.347 4.294 4.640 0.001 0.000 0.218 122 D C 1.705 178.034 176.300 0.049 0.000 1.637 122 D CA 2.683 56.722 54.000 0.065 0.000 0.824 122 D CB -0.131 40.708 40.800 0.066 0.000 0.855 122 D HN 0.938 nan 8.370 nan 0.000 0.741 123 E N -0.033 120.187 120.200 0.033 0.000 2.250 123 E HA -0.114 4.237 4.350 0.001 0.000 0.192 123 E C 2.052 178.661 176.600 0.014 0.000 0.986 123 E CA 0.467 56.882 56.400 0.025 0.000 0.849 123 E CB -0.265 29.447 29.700 0.020 0.000 0.797 123 E HN 0.391 nan 8.360 nan 0.000 0.482 124 Q N 1.193 120.994 119.800 0.002 0.000 2.096 124 Q HA -0.120 4.220 4.340 0.001 0.000 0.204 124 Q C 1.451 177.448 176.000 -0.003 0.000 0.982 124 Q CA 0.974 56.770 55.803 -0.011 0.000 0.850 124 Q CB -0.111 28.608 28.738 -0.032 0.000 0.901 124 Q HN 0.462 nan 8.270 nan 0.000 0.422 125 L N 1.542 122.768 121.223 0.006 0.000 2.436 125 L HA 0.042 4.383 4.340 0.001 0.000 0.244 125 L C 0.239 177.137 176.870 0.047 0.000 1.396 125 L CA 0.584 55.445 54.840 0.035 0.000 1.217 125 L CB -0.205 41.892 42.059 0.062 0.000 1.420 125 L HN 0.145 nan 8.230 nan 0.000 0.434 126 K N -0.769 119.650 120.400 0.031 0.000 2.598 126 K HA 0.127 4.448 4.320 0.001 0.000 0.169 126 K C 0.439 177.051 176.600 0.020 0.000 1.370 126 K CA 0.254 56.559 56.287 0.030 0.000 1.121 126 K CB 0.316 32.832 32.500 0.027 0.000 1.178 126 K HN 0.358 nan 8.250 nan 0.000 0.536 127 S N -0.508 115.201 115.700 0.015 0.000 2.540 127 S HA 0.230 4.701 4.470 0.001 0.000 0.222 127 S C 1.061 175.666 174.600 0.009 0.000 1.008 127 S CA 0.275 58.480 58.200 0.007 0.000 0.939 127 S CB 1.316 64.514 63.200 -0.003 0.000 0.865 127 S HN 0.564 nan 8.310 nan 0.000 0.499 128 G N 1.702 110.514 108.800 0.019 0.000 2.179 128 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 128 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 128 G C 0.132 175.042 174.900 0.016 0.000 0.977 128 G CA 0.571 45.685 45.100 0.023 0.000 0.641 128 G HN 0.498 nan 8.290 nan 0.000 0.533 129 T N -0.034 114.524 114.554 0.007 0.000 2.893 129 T HA 0.851 5.202 4.350 0.001 0.000 0.291 129 T C -0.251 174.438 174.700 -0.018 0.000 1.028 129 T CA 0.363 62.456 62.100 -0.012 0.000 0.995 129 T CB 2.142 70.996 68.868 -0.023 0.000 1.051 129 T HN 1.721 nan 8.240 nan 0.000 0.470 130 A N 1.942 124.736 122.820 -0.044 0.000 2.518 130 A HA 0.638 4.959 4.320 0.001 0.000 0.295 130 A C -0.465 177.041 177.584 -0.130 0.000 1.052 130 A CA -0.960 51.031 52.037 -0.078 0.000 0.824 130 A CB 0.900 19.863 19.000 -0.063 0.000 1.325 130 A HN 0.869 nan 8.150 nan 0.000 0.394 131 S N 1.225 116.840 115.700 -0.143 0.000 2.474 131 S HA 0.621 5.092 4.470 0.001 0.000 0.321 131 S C -0.461 174.040 174.600 -0.165 0.000 1.080 131 S CA -0.702 57.393 58.200 -0.175 0.000 1.106 131 S CB 1.403 64.513 63.200 -0.150 0.000 0.984 131 S HN 1.027 nan 8.310 nan 0.000 0.464 132 V N 4.718 124.511 119.914 -0.201 0.000 2.353 132 V HA 0.226 4.346 4.120 0.001 0.000 0.264 132 V C 0.130 176.215 176.094 -0.014 0.000 1.049 132 V CA -0.407 61.860 62.300 -0.055 0.000 0.896 132 V CB 0.980 32.820 31.823 0.027 0.000 1.025 132 V HN 0.855 nan 8.190 nan 0.000 0.475 133 V N 5.425 125.382 119.914 0.071 0.000 2.649 133 V HA 0.249 4.369 4.120 0.001 0.000 0.292 133 V C 0.279 176.590 176.094 0.362 0.000 1.055 133 V CA -0.094 62.264 62.300 0.097 0.000 1.023 133 V CB 1.503 33.225 31.823 -0.169 0.000 0.992 133 V HN 0.969 nan 8.190 nan 0.000 0.480 134 c N 6.085 124.943 118.600 0.429 0.000 2.563 134 c HA 0.850 5.421 4.570 0.001 0.000 0.314 134 c C -0.841 173.427 174.090 0.297 0.000 1.199 134 c CA -0.673 55.906 56.329 0.415 0.000 1.564 134 c CB 0.951 43.676 42.510 0.358 0.000 2.173 134 c HN 0.846 nan 8.230 nan 0.000 0.485 135 L N 5.213 126.647 121.223 0.353 0.000 2.464 135 L HA 0.803 5.144 4.340 0.001 0.000 0.266 135 L C -1.285 175.808 176.870 0.371 0.000 0.965 135 L CA -0.145 54.900 54.840 0.341 0.000 0.833 135 L CB 1.661 43.988 42.059 0.447 0.000 1.296 135 L HN 0.605 nan 8.230 nan 0.000 0.405 136 L N 3.789 125.218 121.223 0.342 0.000 2.298 136 L HA 0.710 5.051 4.340 0.001 0.000 0.268 136 L C -0.405 176.674 176.870 0.348 0.000 1.010 136 L CA -0.519 54.566 54.840 0.409 0.000 0.812 136 L CB 1.543 43.903 42.059 0.503 0.000 1.331 136 L HN 0.651 nan 8.230 nan 0.000 0.450 137 N N 0.987 119.883 118.700 0.326 0.000 2.537 137 N HA 0.229 4.970 4.740 0.001 0.000 0.281 137 N C -1.822 173.714 175.510 0.043 0.000 1.097 137 N CA -0.422 52.687 53.050 0.098 0.000 0.964 137 N CB 1.295 39.788 38.487 0.010 0.000 1.588 137 N HN 0.722 nan 8.380 nan 0.000 0.511 138 N N 2.087 120.687 118.700 -0.166 0.000 2.471 138 N HA -0.218 4.523 4.740 0.001 0.000 0.286 138 N C -1.243 174.247 175.510 -0.033 0.000 1.327 138 N CA 0.898 53.856 53.050 -0.154 0.000 0.657 138 N CB -0.994 37.467 38.487 -0.042 0.000 0.901 138 N HN 0.436 nan 8.380 nan 0.000 0.531 139 F N 0.097 120.105 119.950 0.097 0.000 2.950 139 F HA 0.864 5.392 4.527 0.001 0.000 0.327 139 F C -1.069 174.853 175.800 0.202 0.000 1.197 139 F CA -1.351 56.716 58.000 0.111 0.000 0.954 139 F CB 1.044 40.129 39.000 0.142 0.000 1.442 139 F HN 0.144 nan 8.300 nan 0.000 0.509 140 Y N 1.197 121.828 120.300 0.551 0.000 2.458 140 Y HA 0.394 4.944 4.550 0.001 0.000 0.330 140 Y C -2.956 173.195 175.900 0.418 0.000 1.292 140 Y CA -1.727 56.635 58.100 0.438 0.000 1.262 140 Y CB 1.503 40.029 38.460 0.111 0.000 1.324 140 Y HN 0.563 nan 8.280 nan 0.000 0.468 141 P HA 0.070 nan 4.420 nan 0.000 0.300 141 P C 0.130 177.507 177.300 0.128 0.000 1.294 141 P CA 0.262 63.156 63.100 -0.342 0.000 0.757 141 P CB 0.903 32.546 31.700 -0.096 0.000 1.377 142 R N -0.961 119.548 120.500 0.015 0.000 2.246 142 R HA -0.004 4.336 4.340 0.001 0.000 0.199 142 R C 0.119 176.364 176.300 -0.092 0.000 0.984 142 R CA 0.308 56.459 56.100 0.085 0.000 1.015 142 R CB -0.147 29.887 30.300 -0.444 0.000 0.930 142 R HN 0.296 nan 8.270 nan 0.000 0.475 143 E N 1.302 121.365 120.200 -0.227 0.000 1.909 143 E HA 0.080 4.431 4.350 0.001 0.000 0.253 143 E C -1.132 175.098 176.600 -0.618 0.000 1.268 143 E CA 0.280 56.488 56.400 -0.320 0.000 0.999 143 E CB 0.803 30.365 29.700 -0.231 0.000 1.072 143 E HN 0.291 nan 8.360 nan 0.000 0.428 144 A N 3.540 126.061 122.820 -0.499 0.000 2.375 144 A HA 0.521 4.842 4.320 0.001 0.000 0.295 144 A C -0.537 176.891 177.584 -0.260 0.000 1.066 144 A CA -0.878 50.825 52.037 -0.557 0.000 0.722 144 A CB 0.944 19.459 19.000 -0.808 0.000 1.206 144 A HN 0.289 nan 8.150 nan 0.000 0.435 145 K N 2.822 123.107 120.400 -0.192 0.000 2.367 145 K HA 0.559 4.880 4.320 0.001 0.000 0.263 145 K C -1.236 175.322 176.600 -0.070 0.000 1.000 145 K CA -0.355 55.873 56.287 -0.098 0.000 0.891 145 K CB 1.292 33.744 32.500 -0.080 0.000 1.117 145 K HN 0.435 nan 8.250 nan 0.000 0.443 146 V N 4.665 124.557 119.914 -0.036 0.000 2.432 146 V HA 0.119 4.240 4.120 0.001 0.000 0.271 146 V C -0.111 175.960 176.094 -0.038 0.000 1.046 146 V CA -0.375 61.893 62.300 -0.053 0.000 0.945 146 V CB 1.332 33.148 31.823 -0.012 0.000 0.992 146 V HN 0.717 nan 8.190 nan 0.000 0.471 147 Q N 4.526 124.267 119.800 -0.099 0.000 2.466 147 Q HA 0.237 4.578 4.340 0.001 0.000 0.242 147 Q C -0.938 175.007 176.000 -0.092 0.000 1.046 147 Q CA -0.336 55.442 55.803 -0.040 0.000 0.841 147 Q CB 0.952 29.674 28.738 -0.027 0.000 1.193 147 Q HN 0.696 nan 8.270 nan 0.000 0.508 148 W N 3.040 124.360 121.300 0.034 0.000 2.216 148 W HA 0.226 4.887 4.660 0.001 0.000 0.326 148 W C 0.483 177.034 176.519 0.053 0.000 1.319 148 W CA 0.101 57.473 57.345 0.044 0.000 1.213 148 W CB 0.813 30.282 29.460 0.016 0.000 1.171 148 W HN 0.187 nan 8.180 nan 0.000 0.557 149 K N 2.206 122.797 120.400 0.318 0.000 2.482 149 K HA 0.439 4.759 4.320 0.001 0.000 0.251 149 K C -0.324 176.484 176.600 0.348 0.000 0.936 149 K CA -0.768 55.672 56.287 0.254 0.000 0.791 149 K CB 2.547 35.137 32.500 0.150 0.000 1.213 149 K HN 0.186 nan 8.250 nan 0.000 0.428 150 V N 0.566 120.675 119.914 0.326 0.000 6.138 150 V HA -0.012 4.108 4.120 0.001 0.000 0.265 150 V C 0.255 176.529 176.094 0.299 0.000 1.524 150 V CA 0.072 62.658 62.300 0.477 0.000 0.637 150 V CB 0.314 32.380 31.823 0.405 0.000 1.405 150 V HN 0.749 nan 8.190 nan 0.000 0.360 151 D N 1.912 122.452 120.400 0.233 0.000 2.597 151 D HA 0.067 4.708 4.640 0.001 0.000 0.228 151 D C 0.537 176.893 176.300 0.094 0.000 1.120 151 D CA 0.505 54.564 54.000 0.098 0.000 1.083 151 D CB -0.895 39.934 40.800 0.047 0.000 1.116 151 D HN 0.589 nan 8.370 nan 0.000 0.487 152 N N -0.225 118.535 118.700 0.101 0.000 2.753 152 N HA -0.264 4.476 4.740 0.001 0.000 0.251 152 N C -0.258 175.306 175.510 0.090 0.000 1.097 152 N CA 1.108 54.207 53.050 0.081 0.000 0.786 152 N CB -0.497 38.019 38.487 0.049 0.000 1.137 152 N HN 0.455 nan 8.380 nan 0.000 0.566 153 A N -1.180 121.715 122.820 0.124 0.000 3.754 153 A HA 0.916 5.236 4.320 0.001 0.000 0.177 153 A C -0.093 177.572 177.584 0.135 0.000 1.197 153 A CA 0.446 52.554 52.037 0.119 0.000 1.373 153 A CB 0.323 19.399 19.000 0.127 0.000 1.583 153 A HN 0.915 nan 8.150 nan 0.000 0.668 154 L N -4.098 117.202 121.223 0.130 0.000 3.165 154 L HA 0.343 4.683 4.340 0.001 0.000 0.268 154 L C -1.521 175.393 176.870 0.074 0.000 0.946 154 L CA 0.040 54.947 54.840 0.112 0.000 1.059 154 L CB 0.782 42.908 42.059 0.112 0.000 1.575 154 L HN 0.526 nan 8.230 nan 0.000 0.391 155 Q N 0.266 120.092 119.800 0.042 0.000 1.752 155 Q HA 0.234 4.575 4.340 0.001 0.000 0.169 155 Q C 0.463 176.462 176.000 -0.002 0.000 0.747 155 Q CA 0.836 56.650 55.803 0.018 0.000 0.814 155 Q CB 0.617 29.356 28.738 0.002 0.000 1.218 155 Q HN 0.884 nan 8.270 nan 0.000 0.384 156 S N 0.632 116.336 115.700 0.007 0.000 4.046 156 S HA -0.342 4.129 4.470 0.001 0.000 0.572 156 S C 1.202 175.775 174.600 -0.044 0.000 2.022 156 S CA 3.361 61.560 58.200 -0.002 0.000 4.201 156 S CB -1.493 61.717 63.200 0.017 0.000 0.438 156 S HN 1.224 nan 8.310 nan 0.000 0.618 157 G N 1.446 110.226 108.800 -0.033 0.000 2.477 157 G HA2 -0.345 3.616 3.960 0.001 0.000 0.310 157 G HA3 -0.345 3.616 3.960 0.001 0.000 0.310 157 G C 0.359 175.209 174.900 -0.084 0.000 0.876 157 G CA 1.660 46.732 45.100 -0.047 0.000 0.929 157 G HN 0.898 nan 8.290 nan 0.000 0.507 158 N N -1.753 116.874 118.700 -0.122 0.000 2.200 158 N HA 0.068 4.809 4.740 0.001 0.000 0.233 158 N C 1.426 176.790 175.510 -0.242 0.000 1.236 158 N CA 0.221 53.153 53.050 -0.198 0.000 0.845 158 N CB 0.381 38.703 38.487 -0.275 0.000 1.257 158 N HN 0.421 nan 8.380 nan 0.000 0.472 159 S N 0.507 116.086 115.700 -0.202 0.000 2.611 159 S HA 0.045 4.516 4.470 0.001 0.000 0.252 159 S C 0.150 174.706 174.600 -0.074 0.000 1.369 159 S CA 0.022 58.135 58.200 -0.147 0.000 0.975 159 S CB 1.044 64.268 63.200 0.041 0.000 0.937 159 S HN 0.298 nan 8.310 nan 0.000 0.584 160 Q N -0.298 119.499 119.800 -0.006 0.000 3.256 160 Q HA 0.084 4.424 4.340 0.001 0.000 0.182 160 Q C -1.599 174.418 176.000 0.028 0.000 0.867 160 Q CA 0.025 55.826 55.803 -0.003 0.000 1.337 160 Q CB 0.395 29.109 28.738 -0.039 0.000 1.538 160 Q HN 0.857 nan 8.270 nan 0.000 0.646 161 E N 1.056 121.280 120.200 0.039 0.000 2.404 161 E HA 0.398 4.748 4.350 0.001 0.000 0.261 161 E C -0.626 175.992 176.600 0.031 0.000 1.074 161 E CA 0.496 56.925 56.400 0.048 0.000 0.917 161 E CB 0.986 30.711 29.700 0.041 0.000 0.965 161 E HN 0.526 nan 8.360 nan 0.000 0.433 162 S N -0.144 115.581 115.700 0.042 0.000 2.561 162 S HA 0.344 4.814 4.470 0.001 0.000 0.292 162 S C -0.831 173.798 174.600 0.048 0.000 1.107 162 S CA -1.032 57.185 58.200 0.028 0.000 0.969 162 S CB 0.342 63.550 63.200 0.014 0.000 1.150 162 S HN 0.437 nan 8.310 nan 0.000 0.451 163 V N 0.889 120.830 119.914 0.045 0.000 2.960 163 V HA 0.960 5.081 4.120 0.001 0.000 0.315 163 V C 0.177 176.296 176.094 0.041 0.000 1.087 163 V CA -0.155 62.185 62.300 0.066 0.000 0.982 163 V CB 1.578 33.461 31.823 0.100 0.000 1.039 163 V HN 1.227 nan 8.190 nan 0.000 0.437 164 T N 0.851 115.433 114.554 0.046 0.000 2.810 164 T HA 0.512 4.862 4.350 0.001 0.000 0.277 164 T C -0.014 174.744 174.700 0.096 0.000 0.973 164 T CA -0.514 61.614 62.100 0.046 0.000 0.949 164 T CB 0.710 69.591 68.868 0.022 0.000 1.075 164 T HN 0.835 nan 8.240 nan 0.000 0.537 165 E N 0.746 120.998 120.200 0.087 0.000 2.349 165 E HA 0.138 4.489 4.350 0.001 0.000 0.265 165 E C 0.054 176.759 176.600 0.175 0.000 1.064 165 E CA -0.318 56.158 56.400 0.127 0.000 0.886 165 E CB 0.735 30.480 29.700 0.075 0.000 1.036 165 E HN 0.654 nan 8.360 nan 0.000 0.413 166 Q N 1.474 121.434 119.800 0.267 0.000 2.283 166 Q HA -0.099 4.241 4.340 0.001 0.000 0.301 166 Q C -0.433 175.594 176.000 0.046 0.000 1.063 166 Q CA 0.320 56.216 55.803 0.155 0.000 0.952 166 Q CB 0.425 29.292 28.738 0.215 0.000 1.166 166 Q HN 0.311 nan 8.270 nan 0.000 0.381 167 D N 0.586 120.968 120.400 -0.029 0.000 2.378 167 D HA -0.013 4.628 4.640 0.001 0.000 0.238 167 D C 0.008 176.302 176.300 -0.010 0.000 1.180 167 D CA 0.408 54.392 54.000 -0.026 0.000 0.895 167 D CB 0.757 41.521 40.800 -0.060 0.000 1.192 167 D HN 0.517 nan 8.370 nan 0.000 0.438 168 S N 1.141 116.842 115.700 0.002 0.000 2.601 168 S HA 0.223 4.694 4.470 0.001 0.000 0.244 168 S C 0.663 175.266 174.600 0.005 0.000 1.001 168 S CA -0.527 57.682 58.200 0.015 0.000 0.984 168 S CB 0.324 63.544 63.200 0.034 0.000 0.842 168 S HN 0.313 nan 8.310 nan 0.000 0.474 169 K N 1.810 122.203 120.400 -0.012 0.000 2.363 169 K HA 0.275 4.596 4.320 0.001 0.000 0.215 169 K C 0.531 177.112 176.600 -0.031 0.000 1.179 169 K CA 0.908 57.185 56.287 -0.017 0.000 0.856 169 K CB -0.549 31.941 32.500 -0.018 0.000 1.371 169 K HN 0.230 nan 8.250 nan 0.000 0.455 170 D N 0.679 121.052 120.400 -0.045 0.000 2.202 170 D HA 0.041 4.682 4.640 0.001 0.000 0.214 170 D C -0.187 176.058 176.300 -0.092 0.000 0.967 170 D CA 0.832 54.794 54.000 -0.064 0.000 0.871 170 D CB 0.296 41.056 40.800 -0.067 0.000 1.020 170 D HN -0.006 nan 8.370 nan 0.000 0.474 171 S N -1.088 114.551 115.700 -0.102 0.000 3.536 171 S HA -0.099 4.372 4.470 0.001 0.000 0.281 171 S C -0.280 174.190 174.600 -0.216 0.000 1.248 171 S CA 0.440 58.562 58.200 -0.131 0.000 0.809 171 S CB -2.049 61.071 63.200 -0.134 0.000 0.997 171 S HN 0.454 nan 8.310 nan 0.000 0.641 172 T N 0.177 114.593 114.554 -0.231 0.000 2.770 172 T HA 0.721 5.072 4.350 0.001 0.000 0.283 172 T C -0.097 174.336 174.700 -0.444 0.000 0.988 172 T CA -0.622 61.303 62.100 -0.292 0.000 0.957 172 T CB 0.676 69.449 68.868 -0.159 0.000 0.930 172 T HN 0.158 nan 8.240 nan 0.000 0.443 173 Y N 1.448 121.648 120.300 -0.168 0.000 2.330 173 Y HA 0.544 5.095 4.550 0.001 0.000 0.341 173 Y C 1.026 176.412 175.900 -0.857 0.000 1.278 173 Y CA -0.860 57.034 58.100 -0.343 0.000 1.453 173 Y CB 0.726 39.081 38.460 -0.176 0.000 1.342 173 Y HN 0.724 nan 8.280 nan 0.000 0.590 174 S N 1.424 116.873 115.700 -0.417 0.000 2.546 174 S HA 0.685 5.156 4.470 0.001 0.000 0.272 174 S C -1.713 172.864 174.600 -0.038 0.000 1.140 174 S CA -0.852 57.121 58.200 -0.378 0.000 0.920 174 S CB 1.413 64.503 63.200 -0.182 0.000 1.083 174 S HN 0.540 nan 8.310 nan 0.000 0.476 175 L N 0.484 121.802 121.223 0.158 0.000 2.422 175 L HA 0.963 5.303 4.340 0.001 0.000 0.264 175 L C 0.007 176.987 176.870 0.184 0.000 0.984 175 L CA -0.598 54.356 54.840 0.191 0.000 0.819 175 L CB 1.534 43.753 42.059 0.266 0.000 1.330 175 L HN 0.603 nan 8.230 nan 0.000 0.410 176 S N 0.819 116.589 115.700 0.117 0.000 2.694 176 S HA 0.793 5.264 4.470 0.001 0.000 0.278 176 S C 0.336 175.022 174.600 0.143 0.000 1.152 176 S CA 0.004 58.267 58.200 0.105 0.000 1.010 176 S CB 1.247 64.461 63.200 0.023 0.000 1.104 176 S HN 1.285 nan 8.310 nan 0.000 0.547 177 S N 0.256 116.061 115.700 0.175 0.000 2.730 177 S HA 0.257 4.728 4.470 0.001 0.000 0.150 177 S C -0.737 174.035 174.600 0.287 0.000 1.139 177 S CA -0.583 57.775 58.200 0.262 0.000 1.155 177 S CB -0.523 62.901 63.200 0.373 0.000 1.682 177 S HN 0.751 nan 8.310 nan 0.000 0.452 178 T N 3.272 117.871 114.554 0.076 0.000 2.829 178 T HA 0.172 4.522 4.350 0.001 0.000 0.293 178 T C 0.012 174.539 174.700 -0.289 0.000 0.970 178 T CA 0.353 62.415 62.100 -0.063 0.000 1.168 178 T CB 0.220 69.029 68.868 -0.098 0.000 0.911 178 T HN 0.602 nan 8.240 nan 0.000 0.535 179 L N 4.702 125.569 121.223 -0.593 0.000 2.255 179 L HA 0.326 4.667 4.340 0.001 0.000 0.289 179 L C -0.063 176.474 176.870 -0.554 0.000 1.046 179 L CA -0.326 53.926 54.840 -0.981 0.000 0.816 179 L CB 0.749 41.623 42.059 -1.976 0.000 1.197 179 L HN 0.603 nan 8.230 nan 0.000 0.427 180 T N 6.204 120.522 114.554 -0.392 0.000 3.336 180 T HA 0.125 4.476 4.350 0.001 0.000 0.384 180 T C 0.762 175.317 174.700 -0.242 0.000 1.704 180 T CA -0.299 61.641 62.100 -0.267 0.000 1.334 180 T CB 0.451 69.208 68.868 -0.184 0.000 1.131 180 T HN 0.455 nan 8.240 nan 0.000 0.684 181 L N 2.552 123.606 121.223 -0.281 0.000 2.599 181 L HA 0.337 4.678 4.340 0.001 0.000 0.230 181 L C 0.844 177.641 176.870 -0.121 0.000 1.141 181 L CA 0.557 55.258 54.840 -0.232 0.000 0.877 181 L CB -1.189 40.665 42.059 -0.342 0.000 1.009 181 L HN 0.665 nan 8.230 nan 0.000 0.447 182 S N -0.460 115.180 115.700 -0.100 0.000 3.667 182 S HA -0.212 4.259 4.470 0.001 0.000 0.749 182 S C 0.538 175.146 174.600 0.014 0.000 1.786 182 S CA 0.469 58.642 58.200 -0.044 0.000 1.763 182 S CB -0.114 63.064 63.200 -0.037 0.000 0.356 182 S HN 0.480 nan 8.310 nan 0.000 0.963 183 K N 1.452 121.875 120.400 0.037 0.000 2.143 183 K HA 0.448 4.769 4.320 0.001 0.000 0.239 183 K C 1.736 178.394 176.600 0.098 0.000 1.048 183 K CA 0.629 56.970 56.287 0.089 0.000 0.867 183 K CB -0.727 31.816 32.500 0.072 0.000 1.088 183 K HN 1.834 nan 8.250 nan 0.000 0.510 184 A N -0.155 122.735 122.820 0.117 0.000 4.029 184 A HA -0.255 4.065 4.320 0.001 0.000 0.268 184 A C 1.210 178.878 177.584 0.139 0.000 0.943 184 A CA 2.124 54.223 52.037 0.104 0.000 1.137 184 A CB -1.478 17.564 19.000 0.071 0.000 1.074 184 A HN 0.854 nan 8.150 nan 0.000 0.854 185 D N -3.319 117.184 120.400 0.173 0.000 2.482 185 D HA 0.038 4.679 4.640 0.001 0.000 0.251 185 D C 1.360 177.860 176.300 0.335 0.000 1.073 185 D CA 0.781 54.912 54.000 0.219 0.000 0.892 185 D CB -0.021 40.822 40.800 0.072 0.000 1.202 185 D HN 0.537 nan 8.370 nan 0.000 0.496 186 Y N 2.397 122.825 120.300 0.214 0.000 2.315 186 Y HA -0.181 4.369 4.550 0.001 0.000 0.288 186 Y C 1.536 177.546 175.900 0.184 0.000 1.154 186 Y CA 1.812 60.115 58.100 0.339 0.000 1.229 186 Y CB 0.041 38.644 38.460 0.238 0.000 0.980 186 Y HN -0.055 nan 8.280 nan 0.000 0.540 187 E N 0.300 120.515 120.200 0.025 0.000 2.030 187 E HA -0.064 4.287 4.350 0.001 0.000 0.189 187 E C 1.922 178.494 176.600 -0.047 0.000 0.974 187 E CA 1.088 57.417 56.400 -0.118 0.000 0.807 187 E CB -0.490 29.205 29.700 -0.009 0.000 0.771 187 E HN 0.252 nan 8.360 nan 0.000 0.451 188 K N 0.092 120.561 120.400 0.116 0.000 2.588 188 K HA -0.139 4.182 4.320 0.001 0.000 0.196 188 K C -0.454 176.019 176.600 -0.213 0.000 1.044 188 K CA 0.886 57.200 56.287 0.046 0.000 0.934 188 K CB -0.092 32.508 32.500 0.167 0.000 0.773 188 K HN 0.181 nan 8.250 nan 0.000 0.489 189 H N -2.007 116.963 119.070 -0.166 0.000 2.959 189 H HA 0.394 4.950 4.556 0.001 0.000 0.296 189 H C -0.607 174.427 175.328 -0.491 0.000 1.421 189 H CA -0.947 54.940 56.048 -0.268 0.000 1.206 189 H CB 1.327 30.974 29.762 -0.192 0.000 1.891 189 H HN -0.212 nan 8.280 nan 0.000 0.573 190 K N 0.432 120.584 120.400 -0.413 0.000 2.887 190 K HA 0.221 4.542 4.320 0.001 0.000 0.165 190 K C -0.754 175.578 176.600 -0.447 0.000 1.121 190 K CA 0.399 56.400 56.287 -0.477 0.000 1.128 190 K CB 1.122 33.439 32.500 -0.305 0.000 0.763 190 K HN 0.331 nan 8.250 nan 0.000 0.422 191 V N -3.395 116.233 119.914 -0.477 0.000 3.443 191 V HA 0.147 4.268 4.120 0.001 0.000 0.277 191 V C 0.087 176.117 176.094 -0.106 0.000 1.648 191 V CA -0.528 61.602 62.300 -0.284 0.000 1.058 191 V CB -0.660 31.101 31.823 -0.104 0.000 0.877 191 V HN 0.149 nan 8.190 nan 0.000 0.417 192 Y N 2.605 122.894 120.300 -0.018 0.000 2.288 192 Y HA 0.110 4.661 4.550 0.001 0.000 0.427 192 Y C 1.178 177.288 175.900 0.349 0.000 1.120 192 Y CA 0.404 58.633 58.100 0.215 0.000 1.587 192 Y CB -1.406 37.243 38.460 0.314 0.000 1.158 192 Y HN 0.589 nan 8.280 nan 0.000 0.409 193 A N 1.662 124.718 122.820 0.392 0.000 2.621 193 A HA 0.720 5.040 4.320 0.001 0.000 0.267 193 A C 0.210 177.758 177.584 -0.061 0.000 1.506 193 A CA 0.095 52.275 52.037 0.238 0.000 0.873 193 A CB 1.013 20.088 19.000 0.125 0.000 1.577 193 A HN 1.013 nan 8.150 nan 0.000 0.536 194 c N -0.035 118.418 118.600 -0.246 0.000 3.079 194 c HA 0.372 4.942 4.570 0.001 0.000 0.246 194 c C -0.095 173.782 174.090 -0.354 0.000 1.025 194 c CA -0.517 55.431 56.329 -0.635 0.000 1.081 194 c CB -1.799 40.176 42.510 -0.892 0.000 1.757 194 c HN 0.936 nan 8.230 nan 0.000 0.646 195 E N 1.035 121.098 120.200 -0.228 0.000 2.458 195 E HA 0.275 4.625 4.350 0.001 0.000 0.264 195 E C -0.689 175.825 176.600 -0.143 0.000 1.097 195 E CA 0.531 56.852 56.400 -0.133 0.000 0.973 195 E CB 1.166 30.819 29.700 -0.079 0.000 0.963 195 E HN 0.799 nan 8.360 nan 0.000 0.451 196 V N 3.479 123.340 119.914 -0.088 0.000 2.735 196 V HA 0.179 4.300 4.120 0.001 0.000 0.276 196 V C -0.676 175.393 176.094 -0.041 0.000 1.083 196 V CA -0.114 62.143 62.300 -0.072 0.000 0.923 196 V CB 1.445 33.228 31.823 -0.066 0.000 1.053 196 V HN 0.777 nan 8.190 nan 0.000 0.471 197 T N 5.261 119.790 114.554 -0.042 0.000 2.909 197 T HA 0.617 4.967 4.350 0.001 0.000 0.289 197 T C -0.774 173.917 174.700 -0.014 0.000 1.005 197 T CA 0.046 62.135 62.100 -0.019 0.000 1.084 197 T CB 0.879 69.732 68.868 -0.025 0.000 0.975 197 T HN 0.952 nan 8.240 nan 0.000 0.509 198 H N 2.509 121.523 119.070 -0.093 0.000 3.016 198 H HA 0.311 4.867 4.556 0.001 0.000 0.362 198 H C 0.537 175.825 175.328 -0.065 0.000 1.233 198 H CA -0.551 55.424 56.048 -0.121 0.000 1.124 198 H CB 2.197 31.858 29.762 -0.168 0.000 1.850 198 H HN 0.664 nan 8.280 nan 0.000 0.549 199 Q N 2.226 122.258 119.800 0.386 0.000 2.112 199 Q HA -0.079 4.261 4.340 0.001 0.000 0.206 199 Q C 1.357 177.474 176.000 0.195 0.000 0.987 199 Q CA 2.206 58.153 55.803 0.240 0.000 0.858 199 Q CB -0.400 28.451 28.738 0.187 0.000 0.905 199 Q HN 0.885 nan 8.270 nan 0.000 0.420 200 G N -0.405 108.508 108.800 0.187 0.000 2.744 200 G HA2 0.041 4.002 3.960 0.001 0.000 0.211 200 G HA3 0.041 4.002 3.960 0.001 0.000 0.211 200 G C 0.206 175.103 174.900 -0.006 0.000 1.146 200 G CA -0.193 44.931 45.100 0.039 0.000 0.787 200 G HN 0.263 nan 8.290 nan 0.000 0.534 201 L N 1.954 123.164 121.223 -0.021 0.000 2.335 201 L HA 0.558 4.899 4.340 0.001 0.000 0.268 201 L C 0.523 177.398 176.870 0.008 0.000 1.037 201 L CA -0.726 54.102 54.840 -0.019 0.000 0.895 201 L CB 0.872 42.904 42.059 -0.046 0.000 1.266 201 L HN -0.005 nan 8.230 nan 0.000 0.439 202 S N 2.774 118.480 115.700 0.010 0.000 2.572 202 S HA 0.265 4.736 4.470 0.001 0.000 0.267 202 S C 0.316 174.919 174.600 0.004 0.000 1.361 202 S CA 0.333 58.539 58.200 0.011 0.000 1.009 202 S CB 0.183 63.389 63.200 0.009 0.000 0.888 202 S HN 0.858 nan 8.310 nan 0.000 0.553 203 S N 2.763 118.465 115.700 0.004 0.000 3.442 203 S HA -0.088 4.383 4.470 0.001 0.000 0.444 203 S C -2.254 172.344 174.600 -0.004 0.000 0.738 203 S CA 0.054 58.254 58.200 -0.001 0.000 1.342 203 S CB -1.479 61.720 63.200 -0.002 0.000 1.270 203 S HN 0.787 nan 8.310 nan 0.000 0.695 204 P HA 0.102 nan 4.420 nan 0.000 0.274 204 P C -0.202 177.088 177.300 -0.016 0.000 1.209 204 P CA -0.003 63.091 63.100 -0.011 0.000 0.790 204 P CB 0.344 32.036 31.700 -0.014 0.000 0.834 205 V N -2.702 117.198 119.914 -0.024 0.000 3.012 205 V HA 0.875 4.995 4.120 0.001 0.000 0.307 205 V C -0.813 175.254 176.094 -0.045 0.000 1.166 205 V CA -0.398 61.884 62.300 -0.031 0.000 0.974 205 V CB 2.143 33.948 31.823 -0.029 0.000 1.040 205 V HN 0.639 nan 8.190 nan 0.000 0.428 206 T N 2.103 116.628 114.554 -0.048 0.000 2.868 206 T HA 0.599 4.949 4.350 0.001 0.000 0.306 206 T C -1.605 173.059 174.700 -0.061 0.000 1.224 206 T CA -0.622 61.441 62.100 -0.062 0.000 1.012 206 T CB 2.100 70.931 68.868 -0.061 0.000 1.221 206 T HN 0.889 nan 8.240 nan 0.000 0.499 207 K N 2.613 122.969 120.400 -0.072 0.000 2.358 207 K HA 0.629 4.950 4.320 0.001 0.000 0.260 207 K C -0.162 176.430 176.600 -0.013 0.000 0.956 207 K CA -0.506 55.738 56.287 -0.072 0.000 0.834 207 K CB 1.711 34.133 32.500 -0.130 0.000 1.102 207 K HN 0.837 nan 8.250 nan 0.000 0.431 208 S N 1.566 117.309 115.700 0.072 0.000 3.379 208 S HA 0.838 5.309 4.470 0.001 0.000 0.273 208 S C -0.711 174.200 174.600 0.519 0.000 1.027 208 S CA -0.626 57.730 58.200 0.260 0.000 1.098 208 S CB 0.791 64.103 63.200 0.187 0.000 1.317 208 S HN 0.561 nan 8.310 nan 0.000 0.715 209 F N 0.077 120.073 119.950 0.077 0.000 2.592 209 F HA 0.286 4.813 4.527 0.001 0.000 0.298 209 F C -0.818 175.027 175.800 0.076 0.000 0.959 209 F CA -1.287 56.760 58.000 0.078 0.000 0.992 209 F CB -0.737 38.324 39.000 0.102 0.000 1.285 209 F HN 0.639 nan 8.300 nan 0.000 0.560 210 N N 4.296 122.957 118.700 -0.066 0.000 2.482 210 N HA 0.096 4.836 4.740 0.001 0.000 0.220 210 N C 0.872 176.218 175.510 -0.274 0.000 1.255 210 N CA 0.730 53.669 53.050 -0.186 0.000 0.850 210 N CB 0.192 38.630 38.487 -0.083 0.000 1.127 210 N HN 1.115 nan 8.380 nan 0.000 0.475 211 R N -0.440 119.767 120.500 -0.489 0.000 3.937 211 R HA -0.251 4.090 4.340 0.001 0.000 0.216 211 R C 0.481 176.818 176.300 0.061 0.000 0.440 211 R CA 2.565 58.487 56.100 -0.296 0.000 0.927 211 R CB -1.807 28.287 30.300 -0.344 0.000 0.935 211 R HN 0.647 nan 8.270 nan 0.000 0.584 212 G N 0.792 109.593 108.800 0.001 0.000 2.192 212 G HA2 0.100 4.060 3.960 0.001 0.000 0.152 212 G HA3 0.100 4.060 3.960 0.001 0.000 0.152 212 G C -0.601 174.324 174.900 0.041 0.000 1.057 212 G CA 0.480 45.609 45.100 0.048 0.000 0.748 212 G HN 0.630 nan 8.290 nan 0.000 0.488 213 E N -1.284 118.915 120.200 -0.001 0.000 2.212 213 E HA 0.634 4.985 4.350 0.001 0.000 0.139 213 E C 0.826 177.405 176.600 -0.034 0.000 1.180 213 E CA 0.077 56.481 56.400 0.006 0.000 0.838 213 E CB -0.393 29.337 29.700 0.050 0.000 2.142 213 E HN 0.665 nan 8.360 nan 0.000 0.492 214 C N 0.000 119.286 119.300 -0.024 0.000 2.653 214 C HA 0.000 4.461 4.460 0.001 0.000 0.325 214 C CA 0.000 58.995 59.018 -0.038 0.000 1.963 214 C CB 0.000 27.734 27.740 -0.011 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568