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 3oqp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTPRRALIVI DVQNEYVTGD LPIEYPDVQS SLANIARAXD AARAAGVPVV DATA SEQUENCE IVQNFAPAGS PLFARGSNGA ELHPVVSERA RDHYVEKSLP SAFTGTDLAG DATA SEQUENCE WLAARQIDTL TVTGYXTHNX DASTINHAVH SGLAVEFLHD ATGSVPYENS DATA SEQUENCE AGFASAEEIH RVFSVVLQSR FAAVASTDEW IAAVQGGTPL ARGNIYASNQ DATA SEQUENCE KARARRA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.869 68.868 0.001 0.000 0.612 3 T N 5.118 119.669 114.554 -0.004 0.000 2.902 3 T HA 0.275 4.625 4.350 0.001 0.000 0.301 3 T C -2.177 172.524 174.700 0.002 0.000 1.012 3 T CA -0.541 61.555 62.100 -0.007 0.000 1.151 3 T CB -0.001 68.858 68.868 -0.014 0.000 0.946 3 T HN 0.257 nan 8.240 nan 0.000 0.542 4 P HA 0.164 nan 4.420 nan 0.000 0.264 4 P C -0.262 177.054 177.300 0.027 0.000 1.183 4 P CA -0.302 62.814 63.100 0.027 0.000 0.763 4 P CB 0.410 32.133 31.700 0.039 0.000 0.807 5 R N 3.500 124.025 120.500 0.042 0.000 2.332 5 R HA 0.293 4.634 4.340 0.001 0.000 0.306 5 R C -0.463 175.886 176.300 0.082 0.000 1.117 5 R CA -0.422 55.704 56.100 0.044 0.000 1.108 5 R CB -0.139 30.176 30.300 0.025 0.000 1.126 5 R HN 0.328 nan 8.270 nan 0.000 0.548 6 R N 1.899 122.467 120.500 0.112 0.000 2.457 6 R HA 0.721 5.061 4.340 0.001 0.000 0.284 6 R C -0.641 175.776 176.300 0.195 0.000 1.024 6 R CA -0.578 55.633 56.100 0.186 0.000 1.025 6 R CB 1.865 32.337 30.300 0.287 0.000 1.063 6 R HN 0.615 nan 8.270 nan 0.000 0.493 7 A N 2.507 125.452 122.820 0.208 0.000 2.355 7 A HA 0.468 4.789 4.320 0.001 0.000 0.317 7 A C -1.347 176.340 177.584 0.172 0.000 1.094 7 A CA -0.700 51.465 52.037 0.214 0.000 0.764 7 A CB 1.181 20.328 19.000 0.246 0.000 1.230 7 A HN 0.543 nan 8.150 nan 0.000 0.448 8 L N 3.125 124.433 121.223 0.142 0.000 2.265 8 L HA 0.624 4.965 4.340 0.001 0.000 0.288 8 L C -0.559 176.286 176.870 -0.043 0.000 1.058 8 L CA -0.187 54.648 54.840 -0.008 0.000 0.809 8 L CB 0.635 42.678 42.059 -0.027 0.000 1.179 8 L HN 0.639 nan 8.230 nan 0.000 0.429 9 I N 5.525 126.038 120.570 -0.095 0.000 2.354 9 I HA 0.430 4.600 4.170 0.001 0.000 0.292 9 I C -1.012 175.004 176.117 -0.169 0.000 0.989 9 I CA -0.685 60.544 61.300 -0.118 0.000 1.188 9 I CB 1.524 39.459 38.000 -0.109 0.000 1.342 9 I HN 0.348 nan 8.210 nan 0.000 0.457 10 V N 8.832 128.643 119.914 -0.172 0.000 2.275 10 V HA 0.358 4.478 4.120 0.001 0.000 0.272 10 V C 0.181 176.157 176.094 -0.197 0.000 1.028 10 V CA -0.398 61.784 62.300 -0.197 0.000 0.810 10 V CB 0.784 32.514 31.823 -0.155 0.000 1.043 10 V HN 0.493 nan 8.190 nan 0.000 0.453 11 I N 4.292 124.729 120.570 -0.221 0.000 2.312 11 I HA 0.339 4.509 4.170 0.001 0.000 0.291 11 I C 0.122 176.147 176.117 -0.153 0.000 1.031 11 I CA -0.324 60.862 61.300 -0.190 0.000 1.293 11 I CB 0.897 38.794 38.000 -0.172 0.000 1.403 11 I HN 0.585 nan 8.210 nan 0.000 0.484 12 D N 4.107 124.450 120.400 -0.095 0.000 2.689 12 D HA -0.131 4.509 4.640 0.001 0.000 0.237 12 D C -0.192 176.243 176.300 0.225 0.000 1.148 12 D CA 0.582 54.607 54.000 0.043 0.000 0.656 12 D CB -1.115 39.734 40.800 0.082 0.000 1.050 12 D HN 0.144 nan 8.370 nan 0.000 0.426 13 V N 0.920 120.901 119.914 0.110 0.000 2.153 13 V HA 0.085 4.205 4.120 0.001 0.000 0.250 13 V C 0.810 177.063 176.094 0.265 0.000 1.334 13 V CA 0.273 62.688 62.300 0.192 0.000 1.249 13 V CB 0.145 31.962 31.823 -0.009 0.000 1.371 13 V HN 0.128 nan 8.190 nan 0.000 0.498 14 Q N 1.713 121.746 119.800 0.389 0.000 2.399 14 Q HA 0.433 4.773 4.340 0.001 0.000 0.276 14 Q C 0.550 176.693 176.000 0.239 0.000 1.098 14 Q CA -0.892 55.081 55.803 0.283 0.000 0.827 14 Q CB 1.566 30.468 28.738 0.274 0.000 1.386 14 Q HN 0.340 nan 8.270 nan 0.000 0.443 15 N N 0.953 119.733 118.700 0.134 0.000 2.364 15 N HA -0.188 4.553 4.740 0.001 0.000 0.183 15 N C 1.162 176.651 175.510 -0.034 0.000 1.022 15 N CA 0.959 54.065 53.050 0.093 0.000 0.883 15 N CB 0.206 38.714 38.487 0.034 0.000 0.965 15 N HN 0.586 nan 8.380 nan 0.000 0.438 16 E N 0.181 120.251 120.200 -0.216 0.000 2.130 16 E HA -0.159 4.192 4.350 0.001 0.000 0.196 16 E C 1.033 177.426 176.600 -0.345 0.000 0.998 16 E CA 1.191 57.313 56.400 -0.463 0.000 0.806 16 E CB -0.199 28.811 29.700 -1.149 0.000 0.738 16 E HN 0.423 nan 8.360 nan 0.000 0.459 17 Y N -1.361 118.881 120.300 -0.097 0.000 2.561 17 Y HA 0.017 4.568 4.550 0.002 0.000 0.291 17 Y C 1.700 177.494 175.900 -0.177 0.000 1.141 17 Y CA 0.433 58.447 58.100 -0.144 0.000 1.303 17 Y CB 0.297 38.625 38.460 -0.219 0.000 1.015 17 Y HN -0.024 nan 8.280 nan 0.000 0.547 18 V N -1.955 117.980 119.914 0.035 0.000 3.097 18 V HA -0.050 4.071 4.120 0.001 0.000 0.223 18 V C 1.955 178.057 176.094 0.013 0.000 1.199 18 V CA 1.526 63.835 62.300 0.016 0.000 1.260 18 V CB -0.443 31.427 31.823 0.078 0.000 1.155 18 V HN 0.297 nan 8.190 nan 0.000 0.509 19 T N -1.671 112.898 114.554 0.025 0.000 3.060 19 T HA 0.334 4.685 4.350 0.001 0.000 0.249 19 T C 0.978 175.657 174.700 -0.035 0.000 1.079 19 T CA 0.693 62.794 62.100 0.002 0.000 1.013 19 T CB 0.255 69.131 68.868 0.014 0.000 0.975 19 T HN 0.484 nan 8.240 nan 0.000 0.518 20 G N 0.729 109.487 108.800 -0.070 0.000 2.773 20 G HA2 0.409 4.370 3.960 0.001 0.000 0.186 20 G HA3 0.409 4.370 3.960 0.001 0.000 0.186 20 G C -0.283 174.549 174.900 -0.115 0.000 1.411 20 G CA -0.368 44.662 45.100 -0.117 0.000 1.054 20 G HN 0.189 nan 8.290 nan 0.000 0.579 21 D N -0.464 119.840 120.400 -0.159 0.000 2.368 21 D HA 0.161 4.801 4.640 0.001 0.000 0.218 21 D C -0.073 176.168 176.300 -0.098 0.000 1.112 21 D CA 0.067 54.000 54.000 -0.111 0.000 0.834 21 D CB 0.934 41.671 40.800 -0.104 0.000 0.953 21 D HN 0.011 nan 8.370 nan 0.000 0.505 22 L N 1.805 122.951 121.223 -0.128 0.000 2.594 22 L HA 0.340 4.680 4.340 0.001 0.000 0.245 22 L C -2.708 174.191 176.870 0.048 0.000 1.460 22 L CA -1.818 53.005 54.840 -0.029 0.000 0.865 22 L CB 1.264 43.283 42.059 -0.068 0.000 1.131 22 L HN -0.302 nan 8.230 nan 0.000 0.506 23 P HA 0.169 nan 4.420 nan 0.000 0.282 23 P C 0.008 177.306 177.300 -0.002 0.000 1.274 23 P CA -0.247 62.858 63.100 0.008 0.000 0.770 23 P CB 0.786 32.479 31.700 -0.010 0.000 0.867 24 I N 3.843 124.373 120.570 -0.067 0.000 2.752 24 I HA -0.062 4.109 4.170 0.001 0.000 0.289 24 I C 1.479 177.530 176.117 -0.111 0.000 1.197 24 I CA 0.961 62.158 61.300 -0.171 0.000 1.432 24 I CB -0.327 37.394 38.000 -0.465 0.000 1.359 24 I HN 0.503 nan 8.210 nan 0.000 0.571 25 E N 4.673 124.834 120.200 -0.065 0.000 2.485 25 E HA 0.078 4.429 4.350 0.001 0.000 0.213 25 E C -0.828 175.802 176.600 0.051 0.000 0.923 25 E CA 0.132 56.527 56.400 -0.007 0.000 1.054 25 E CB 1.002 30.717 29.700 0.025 0.000 1.077 25 E HN 0.555 nan 8.360 nan 0.000 0.509 26 Y N 0.587 120.809 120.300 -0.130 0.000 2.436 26 Y HA 0.249 4.799 4.550 0.001 0.000 0.327 26 Y C -2.848 172.863 175.900 -0.315 0.000 1.138 26 Y CA -2.439 55.571 58.100 -0.150 0.000 1.042 26 Y CB 1.778 40.184 38.460 -0.089 0.000 1.302 26 Y HN -0.158 nan 8.280 nan 0.000 0.439 27 P HA -0.014 nan 4.420 nan 0.000 0.271 27 P C -0.914 176.106 177.300 -0.467 0.000 1.238 27 P CA 0.098 62.617 63.100 -0.968 0.000 0.794 27 P CB 0.565 31.896 31.700 -0.615 0.000 0.959 28 D N -0.578 119.597 120.400 -0.374 0.000 2.533 28 D HA -0.092 4.548 4.640 0.001 0.000 0.236 28 D C 1.166 177.370 176.300 -0.160 0.000 1.137 28 D CA 0.335 54.219 54.000 -0.194 0.000 0.867 28 D CB 0.468 41.184 40.800 -0.140 0.000 1.170 28 D HN -0.053 nan 8.370 nan 0.000 0.474 29 V N 3.629 123.463 119.914 -0.134 0.000 2.548 29 V HA -0.175 3.946 4.120 0.001 0.000 0.249 29 V C 1.814 177.856 176.094 -0.087 0.000 1.055 29 V CA 1.485 63.706 62.300 -0.131 0.000 1.065 29 V CB -0.267 31.451 31.823 -0.174 0.000 0.681 29 V HN 0.621 nan 8.190 nan 0.000 0.462 30 Q N -0.394 119.361 119.800 -0.073 0.000 2.119 30 Q HA -0.145 4.196 4.340 0.001 0.000 0.201 30 Q C 2.462 178.430 176.000 -0.054 0.000 0.972 30 Q CA 1.855 57.626 55.803 -0.053 0.000 0.847 30 Q CB -0.708 28.011 28.738 -0.033 0.000 0.903 30 Q HN 0.676 nan 8.270 nan 0.000 0.433 31 S N 0.993 116.652 115.700 -0.069 0.000 2.348 31 S HA -0.152 4.319 4.470 0.001 0.000 0.221 31 S C 2.165 176.720 174.600 -0.075 0.000 1.033 31 S CA 1.856 60.013 58.200 -0.072 0.000 1.010 31 S CB -0.157 62.987 63.200 -0.093 0.000 0.891 31 S HN 0.558 nan 8.310 nan 0.000 0.442 32 S N 1.643 117.296 115.700 -0.078 0.000 2.382 32 S HA -0.008 4.463 4.470 0.001 0.000 0.228 32 S C 1.961 176.522 174.600 -0.066 0.000 1.027 32 S CA 1.252 59.410 58.200 -0.069 0.000 0.991 32 S CB -0.939 62.255 63.200 -0.010 0.000 0.823 32 S HN 0.531 nan 8.310 nan 0.000 0.469 33 L N 1.474 122.674 121.223 -0.039 0.000 2.042 33 L HA -0.092 4.248 4.340 0.001 0.000 0.210 33 L C 3.203 180.031 176.870 -0.069 0.000 1.076 33 L CA 1.320 56.113 54.840 -0.079 0.000 0.749 33 L CB -0.849 41.124 42.059 -0.143 0.000 0.893 33 L HN 0.485 nan 8.230 nan 0.000 0.432 34 A N -0.083 122.706 122.820 -0.052 0.000 1.933 34 A HA -0.198 4.123 4.320 0.001 0.000 0.218 34 A C 2.040 179.596 177.584 -0.047 0.000 1.175 34 A CA 1.833 53.848 52.037 -0.036 0.000 0.628 34 A CB -0.486 18.498 19.000 -0.027 0.000 0.814 34 A HN 0.435 nan 8.150 nan 0.000 0.444 35 N N -0.081 118.575 118.700 -0.073 0.000 2.270 35 N HA -0.015 4.726 4.740 0.001 0.000 0.181 35 N C 1.599 177.042 175.510 -0.112 0.000 1.016 35 N CA 1.080 54.077 53.050 -0.088 0.000 0.870 35 N CB -0.383 38.033 38.487 -0.118 0.000 0.979 35 N HN 0.555 nan 8.380 nan 0.000 0.431 36 I N 1.230 121.715 120.570 -0.142 0.000 2.127 36 I HA -0.286 3.885 4.170 0.001 0.000 0.241 36 I C 2.308 178.367 176.117 -0.095 0.000 1.075 36 I CA 1.286 62.487 61.300 -0.166 0.000 1.334 36 I CB -0.288 37.591 38.000 -0.202 0.000 1.040 36 I HN 0.063 nan 8.210 nan 0.000 0.405 37 A N 0.613 123.399 122.820 -0.056 0.000 1.902 37 A HA -0.207 4.114 4.320 0.001 0.000 0.217 37 A C 2.404 179.988 177.584 -0.001 0.000 1.181 37 A CA 1.518 53.545 52.037 -0.017 0.000 0.623 37 A CB -0.585 18.416 19.000 0.002 0.000 0.818 37 A HN 0.314 nan 8.150 nan 0.000 0.443 38 R N -0.115 120.383 120.500 -0.003 0.000 2.081 38 R HA 0.013 4.354 4.340 0.001 0.000 0.235 38 R C 1.532 177.869 176.300 0.062 0.000 1.131 38 R CA 0.682 56.797 56.100 0.025 0.000 0.960 38 R CB -0.687 29.625 30.300 0.019 0.000 0.856 38 R HN 0.535 nan 8.270 nan 0.000 0.436 42 A N 1.520 124.401 122.820 0.102 0.000 1.902 42 A HA 0.153 4.474 4.320 0.001 0.000 0.217 42 A C 2.246 179.890 177.584 0.101 0.000 1.181 42 A CA 2.740 54.834 52.037 0.094 0.000 0.623 42 A CB -0.655 18.424 19.000 0.131 0.000 0.818 42 A HN 0.266 nan 8.150 nan 0.000 0.443 43 A N -0.244 122.698 122.820 0.203 0.000 1.883 43 A HA -0.205 4.115 4.320 0.001 0.000 0.217 43 A C 2.271 179.925 177.584 0.117 0.000 1.186 43 A CA 1.875 54.039 52.037 0.213 0.000 0.624 43 A CB -0.537 18.638 19.000 0.293 0.000 0.822 43 A HN 0.555 nan 8.150 nan 0.000 0.444 44 R N -0.481 120.077 120.500 0.097 0.000 2.081 44 R HA -0.098 4.243 4.340 0.001 0.000 0.235 44 R C 2.237 178.567 176.300 0.049 0.000 1.131 44 R CA 1.417 57.559 56.100 0.071 0.000 0.960 44 R CB -0.376 29.960 30.300 0.061 0.000 0.856 44 R HN 0.450 nan 8.270 nan 0.000 0.436 45 A N 0.166 123.010 122.820 0.039 0.000 1.969 45 A HA 0.004 4.325 4.320 0.001 0.000 0.218 45 A C 2.043 179.631 177.584 0.006 0.000 1.169 45 A CA 1.471 53.519 52.037 0.019 0.000 0.635 45 A CB -0.314 18.694 19.000 0.013 0.000 0.810 45 A HN 0.492 nan 8.150 nan 0.000 0.445 46 A N -2.022 120.798 122.820 0.001 0.000 2.308 46 A HA 0.444 4.765 4.320 0.001 0.000 0.217 46 A C 1.661 179.243 177.584 -0.002 0.000 1.216 46 A CA 1.057 53.081 52.037 -0.022 0.000 0.864 46 A CB -0.689 18.267 19.000 -0.075 0.000 0.902 46 A HN 1.813 nan 8.150 nan 0.000 0.499 47 G N -0.884 107.932 108.800 0.026 0.000 2.147 47 G HA2 -0.193 3.768 3.960 0.001 0.000 0.244 47 G HA3 -0.193 3.768 3.960 0.001 0.000 0.244 47 G C 0.116 175.051 174.900 0.059 0.000 1.005 47 G CA 0.198 45.321 45.100 0.039 0.000 0.713 47 G HN 0.763 nan 8.290 nan 0.000 0.515 48 V N 1.885 121.849 119.914 0.083 0.000 2.455 48 V HA 0.332 4.452 4.120 0.001 0.000 0.273 48 V C -1.277 174.918 176.094 0.168 0.000 1.045 48 V CA -1.265 61.117 62.300 0.136 0.000 0.976 48 V CB 1.207 33.152 31.823 0.203 0.000 0.993 48 V HN 0.150 nan 8.190 nan 0.000 0.475 49 P HA 0.122 nan 4.420 nan 0.000 0.268 49 P C -0.673 176.762 177.300 0.226 0.000 1.205 49 P CA 0.076 63.330 63.100 0.256 0.000 0.771 49 P CB 0.555 32.483 31.700 0.381 0.000 0.858 50 V N 4.603 124.622 119.914 0.175 0.000 2.384 50 V HA 0.266 4.387 4.120 0.001 0.000 0.287 50 V C 0.048 176.154 176.094 0.020 0.000 1.020 50 V CA -0.537 61.816 62.300 0.089 0.000 0.850 50 V CB 1.929 33.793 31.823 0.068 0.000 0.987 50 V HN 0.207 nan 8.190 nan 0.000 0.436 51 V N 6.133 126.020 119.914 -0.045 0.000 2.409 51 V HA 0.488 4.608 4.120 0.001 0.000 0.291 51 V C -0.208 175.792 176.094 -0.157 0.000 1.020 51 V CA -0.576 61.632 62.300 -0.153 0.000 0.848 51 V CB 1.721 33.436 31.823 -0.180 0.000 0.990 51 V HN 0.569 nan 8.190 nan 0.000 0.430 52 I N 5.438 125.909 120.570 -0.165 0.000 2.385 52 I HA 0.461 4.631 4.170 0.001 0.000 0.294 52 I C 0.007 175.936 176.117 -0.313 0.000 0.988 52 I CA -0.430 60.779 61.300 -0.152 0.000 1.265 52 I CB 1.703 39.697 38.000 -0.011 0.000 1.388 52 I HN 0.260 nan 8.210 nan 0.000 0.480 53 V N 6.359 126.093 119.914 -0.300 0.000 2.495 53 V HA 0.451 4.572 4.120 0.001 0.000 0.298 53 V C -0.155 175.741 176.094 -0.330 0.000 1.031 53 V CA -0.728 61.339 62.300 -0.389 0.000 0.871 53 V CB 1.908 33.552 31.823 -0.299 0.000 0.988 53 V HN 0.762 nan 8.190 nan 0.000 0.432 54 Q N 3.304 122.848 119.800 -0.427 0.000 2.337 54 Q HA 0.470 4.811 4.340 0.001 0.000 0.270 54 Q C -0.977 174.742 176.000 -0.468 0.000 1.043 54 Q CA -0.619 54.960 55.803 -0.374 0.000 0.794 54 Q CB 1.928 30.509 28.738 -0.262 0.000 1.281 54 Q HN 0.831 nan 8.270 nan 0.000 0.446 55 N N 2.883 121.296 118.700 -0.479 0.000 2.419 55 N HA 0.450 5.191 4.740 0.001 0.000 0.277 55 N C -1.835 173.401 175.510 -0.456 0.000 1.006 55 N CA -0.123 52.673 53.050 -0.424 0.000 0.923 55 N CB 0.635 38.823 38.487 -0.499 0.000 1.140 55 N HN 0.296 nan 8.380 nan 0.000 0.488 56 F N 1.699 121.636 119.950 -0.022 0.000 2.546 56 F HA 0.747 5.275 4.527 0.002 0.000 0.320 56 F C 0.480 176.302 175.800 0.037 0.000 1.076 56 F CA -0.774 57.256 58.000 0.049 0.000 0.928 56 F CB 1.955 40.983 39.000 0.048 0.000 1.189 56 F HN 0.469 nan 8.300 nan 0.000 0.465 57 A N 2.784 125.791 122.820 0.311 0.000 2.350 57 A HA 0.892 5.213 4.320 0.001 0.000 0.318 57 A C -2.809 174.867 177.584 0.154 0.000 1.132 57 A CA -2.172 49.978 52.037 0.189 0.000 0.811 57 A CB 1.018 20.124 19.000 0.177 0.000 1.313 57 A HN 0.452 nan 8.150 nan 0.000 0.454 58 P HA 0.231 nan 4.420 nan 0.000 0.268 58 P C -0.100 177.228 177.300 0.046 0.000 1.208 58 P CA 0.408 63.537 63.100 0.048 0.000 0.777 58 P CB 0.392 32.111 31.700 0.033 0.000 0.875 59 A N 2.391 125.221 122.820 0.017 0.000 2.561 59 A HA 0.368 4.689 4.320 0.001 0.000 0.234 59 A C 1.630 179.224 177.584 0.016 0.000 1.055 59 A CA 0.911 52.955 52.037 0.013 0.000 0.756 59 A CB -1.488 17.508 19.000 -0.008 0.000 0.986 59 A HN 0.884 nan 8.150 nan 0.000 0.505 60 G N 1.425 110.233 108.800 0.015 0.000 2.234 60 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 60 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 60 G C 0.651 175.561 174.900 0.015 0.000 0.987 60 G CA 0.574 45.681 45.100 0.010 0.000 0.625 60 G HN 1.291 nan 8.290 nan 0.000 0.532 61 S N 1.441 117.158 115.700 0.029 0.000 2.576 61 S HA 0.387 4.857 4.470 0.001 0.000 0.272 61 S C -0.542 174.070 174.600 0.020 0.000 1.352 61 S CA -0.019 58.202 58.200 0.037 0.000 1.021 61 S CB 1.205 64.446 63.200 0.068 0.000 0.887 61 S HN 0.220 nan 8.310 nan 0.000 0.542 62 P HA 0.163 nan 4.420 nan 0.000 0.225 62 P C -0.453 176.820 177.300 -0.045 0.000 1.156 62 P CA 0.860 63.955 63.100 -0.009 0.000 0.787 62 P CB 0.173 31.873 31.700 -0.000 0.000 0.802 63 L N -2.331 118.878 121.223 -0.023 0.000 2.422 63 L HA 0.382 4.723 4.340 0.001 0.000 0.264 63 L C -0.339 176.532 176.870 0.003 0.000 0.984 63 L CA -1.069 53.690 54.840 -0.136 0.000 0.819 63 L CB 1.522 43.536 42.059 -0.075 0.000 1.330 63 L HN -0.198 nan 8.230 nan 0.000 0.410 64 F N 0.231 120.149 119.950 -0.053 0.000 3.084 64 F HA -0.254 4.273 4.527 0.001 0.000 0.286 64 F C 0.931 176.783 175.800 0.088 0.000 0.855 64 F CA 0.553 58.541 58.000 -0.019 0.000 1.091 64 F CB -1.688 37.277 39.000 -0.058 0.000 1.177 64 F HN 0.558 nan 8.300 nan 0.000 0.542 65 A N 0.900 123.803 122.820 0.137 0.000 2.454 65 A HA 0.451 4.772 4.320 0.001 0.000 0.260 65 A C 0.870 178.563 177.584 0.181 0.000 1.106 65 A CA -0.294 51.828 52.037 0.141 0.000 0.780 65 A CB 0.223 19.259 19.000 0.060 0.000 1.044 65 A HN 0.404 nan 8.150 nan 0.000 0.498 66 R N 2.250 122.856 120.500 0.178 0.000 2.537 66 R HA 0.309 4.650 4.340 0.001 0.000 0.281 66 R C 1.293 177.605 176.300 0.020 0.000 0.988 66 R CA 1.704 57.839 56.100 0.059 0.000 1.077 66 R CB -0.147 30.028 30.300 -0.208 0.000 0.932 66 R HN 1.778 nan 8.270 nan 0.000 0.409 67 G N 2.303 111.124 108.800 0.035 0.000 2.195 67 G HA2 -0.315 3.645 3.960 0.001 0.000 0.246 67 G HA3 -0.315 3.645 3.960 0.001 0.000 0.246 67 G C -0.082 174.839 174.900 0.035 0.000 0.984 67 G CA 0.263 45.374 45.100 0.019 0.000 0.633 67 G HN 0.936 nan 8.290 nan 0.000 0.525 68 S N -0.339 115.394 115.700 0.056 0.000 2.654 68 S HA 0.539 5.009 4.470 0.001 0.000 0.283 68 S C 1.192 175.809 174.600 0.029 0.000 1.180 68 S CA 0.384 58.600 58.200 0.028 0.000 1.021 68 S CB 1.794 65.000 63.200 0.010 0.000 1.018 68 S HN 0.319 nan 8.310 nan 0.000 0.532 69 N N 1.879 120.579 118.700 0.000 0.000 2.104 69 N HA -0.140 4.601 4.740 0.001 0.000 0.190 69 N C 1.742 177.239 175.510 -0.022 0.000 1.024 69 N CA 1.636 54.682 53.050 -0.007 0.000 0.853 69 N CB -0.909 37.565 38.487 -0.021 0.000 1.008 69 N HN 0.865 nan 8.380 nan 0.000 0.424 70 G N 0.088 108.849 108.800 -0.065 0.000 2.432 70 G HA2 -0.115 3.845 3.960 0.001 0.000 0.219 70 G HA3 -0.115 3.845 3.960 0.001 0.000 0.219 70 G C 1.489 176.313 174.900 -0.128 0.000 1.135 70 G CA 0.864 45.875 45.100 -0.149 0.000 0.767 70 G HN 0.483 nan 8.290 nan 0.000 0.550 71 A N 0.118 122.934 122.820 -0.007 0.000 2.167 71 A HA 0.246 4.567 4.320 0.001 0.000 0.214 71 A C 1.070 178.712 177.584 0.097 0.000 1.151 71 A CA 0.069 52.168 52.037 0.103 0.000 0.735 71 A CB -0.039 19.140 19.000 0.298 0.000 0.802 71 A HN 0.459 nan 8.150 nan 0.000 0.467 72 E N 0.036 120.289 120.200 0.089 0.000 2.413 72 E HA 0.245 4.596 4.350 0.001 0.000 0.263 72 E C -0.701 175.947 176.600 0.080 0.000 1.015 72 E CA -0.312 56.140 56.400 0.086 0.000 0.916 72 E CB 0.555 30.287 29.700 0.052 0.000 0.947 72 E HN 0.401 nan 8.360 nan 0.000 0.440 73 L N 3.084 124.357 121.223 0.083 0.000 2.490 73 L HA -0.002 4.339 4.340 0.001 0.000 0.274 73 L C 1.121 178.058 176.870 0.112 0.000 1.201 73 L CA 0.032 54.934 54.840 0.103 0.000 0.869 73 L CB 0.043 42.156 42.059 0.090 0.000 1.123 73 L HN 0.514 nan 8.230 nan 0.000 0.484 74 H N 5.240 124.348 119.070 0.063 0.000 2.871 74 H HA 0.022 4.578 4.556 0.001 0.000 0.355 74 H C -1.789 173.562 175.328 0.037 0.000 1.092 74 H CA -1.222 54.859 56.048 0.055 0.000 1.420 74 H CB 1.561 31.371 29.762 0.080 0.000 1.400 74 H HN 0.360 nan 8.280 nan 0.000 0.604 75 P HA -0.225 nan 4.420 nan 0.000 0.217 75 P C 1.759 179.102 177.300 0.073 0.000 1.151 75 P CA 2.078 65.094 63.100 -0.140 0.000 0.849 75 P CB -0.025 31.518 31.700 -0.260 0.000 0.787 76 V N -3.421 116.685 119.914 0.320 0.000 2.469 76 V HA -0.193 3.928 4.120 0.001 0.000 0.251 76 V C 1.889 178.050 176.094 0.111 0.000 1.064 76 V CA 2.109 64.530 62.300 0.202 0.000 1.066 76 V CB -1.556 30.377 31.823 0.184 0.000 0.667 76 V HN -0.010 nan 8.190 nan 0.000 0.461 77 V N 1.277 121.264 119.914 0.123 0.000 2.795 77 V HA -0.044 4.076 4.120 0.001 0.000 0.243 77 V C 2.891 179.015 176.094 0.050 0.000 1.069 77 V CA 1.538 63.878 62.300 0.067 0.000 1.089 77 V CB 0.137 31.997 31.823 0.062 0.000 0.756 77 V HN 0.758 nan 8.190 nan 0.000 0.471 78 S N 0.337 116.065 115.700 0.047 0.000 2.428 78 S HA -0.132 4.338 4.470 0.001 0.000 0.230 78 S C 1.527 176.134 174.600 0.012 0.000 1.014 78 S CA 1.193 59.406 58.200 0.023 0.000 0.957 78 S CB -0.367 62.839 63.200 0.010 0.000 0.784 78 S HN 0.706 nan 8.310 nan 0.000 0.499 79 E N 0.566 120.775 120.200 0.015 0.000 2.489 79 E HA 0.166 4.517 4.350 0.001 0.000 0.193 79 E C 0.433 177.042 176.600 0.016 0.000 1.057 79 E CA 0.035 56.441 56.400 0.011 0.000 0.866 79 E CB 0.255 29.961 29.700 0.010 0.000 0.916 79 E HN 0.514 nan 8.360 nan 0.000 0.500 80 R N 0.102 120.615 120.500 0.021 0.000 2.832 80 R HA 0.568 4.909 4.340 0.001 0.000 0.271 80 R C -0.416 175.897 176.300 0.022 0.000 0.996 80 R CA -0.655 55.459 56.100 0.023 0.000 0.977 80 R CB 1.558 31.874 30.300 0.026 0.000 1.168 80 R HN -0.048 nan 8.270 nan 0.000 0.482 81 A N 1.542 124.378 122.820 0.026 0.000 2.346 81 A HA 0.411 4.731 4.320 0.001 0.000 0.252 81 A C -0.137 177.468 177.584 0.036 0.000 1.089 81 A CA -0.092 51.963 52.037 0.031 0.000 0.797 81 A CB 0.333 19.356 19.000 0.037 0.000 1.047 81 A HN 0.876 nan 8.150 nan 0.000 0.494 82 R N -0.475 120.050 120.500 0.041 0.000 2.734 82 R HA 0.515 4.856 4.340 0.001 0.000 0.271 82 R C -1.443 174.899 176.300 0.071 0.000 1.021 82 R CA -0.761 55.366 56.100 0.045 0.000 0.893 82 R CB 1.058 31.374 30.300 0.026 0.000 1.244 82 R HN 0.463 nan 8.270 nan 0.000 0.464 83 D N -0.878 119.577 120.400 0.093 0.000 2.392 83 D HA 0.087 4.728 4.640 0.001 0.000 0.206 83 D C -0.365 176.015 176.300 0.135 0.000 1.046 83 D CA 0.855 54.959 54.000 0.173 0.000 0.865 83 D CB 0.401 41.383 40.800 0.304 0.000 0.969 83 D HN 0.431 nan 8.370 nan 0.000 0.509 84 H N -1.039 117.888 119.070 -0.238 0.000 3.042 84 H HA 0.343 4.899 4.556 0.001 0.000 0.346 84 H C -2.159 173.014 175.328 -0.259 0.000 1.294 84 H CA -0.837 54.924 56.048 -0.480 0.000 1.141 84 H CB 1.470 30.377 29.762 -1.425 0.000 1.872 84 H HN -0.161 nan 8.280 nan 0.000 0.541 85 Y N 3.008 122.780 120.300 -0.880 0.000 2.442 85 Y HA 0.629 5.179 4.550 0.001 0.000 0.344 85 Y C -1.884 173.582 175.900 -0.723 0.000 0.976 85 Y CA -0.602 57.138 58.100 -0.599 0.000 1.040 85 Y CB 1.489 39.752 38.460 -0.329 0.000 1.228 85 Y HN 0.489 nan 8.280 nan 0.000 0.451 86 V N 5.944 125.206 119.914 -1.087 0.000 2.569 86 V HA 0.300 4.421 4.120 0.001 0.000 0.301 86 V C -0.665 174.907 176.094 -0.870 0.000 1.044 86 V CA -0.982 60.865 62.300 -0.755 0.000 0.874 86 V CB 1.698 33.233 31.823 -0.480 0.000 1.002 86 V HN 0.815 nan 8.190 nan 0.000 0.424 87 E N 4.661 124.564 120.200 -0.495 0.000 2.266 87 E HA 0.596 4.946 4.350 0.001 0.000 0.277 87 E C -0.662 175.862 176.600 -0.127 0.000 1.018 87 E CA -0.557 55.713 56.400 -0.218 0.000 0.840 87 E CB 1.311 31.089 29.700 0.131 0.000 1.082 87 E HN 0.787 nan 8.360 nan 0.000 0.395 88 K N 0.424 120.763 120.400 -0.101 0.000 2.509 88 K HA 0.406 4.727 4.320 0.001 0.000 0.266 88 K C -0.290 176.296 176.600 -0.023 0.000 0.987 88 K CA -0.674 55.574 56.287 -0.065 0.000 0.868 88 K CB 1.656 34.091 32.500 -0.108 0.000 1.421 88 K HN 0.407 nan 8.250 nan 0.000 0.444 89 S N 0.438 116.136 115.700 -0.004 0.000 2.549 89 S HA 0.238 4.709 4.470 0.001 0.000 0.225 89 S C 0.455 175.039 174.600 -0.027 0.000 1.039 89 S CA -0.577 57.623 58.200 0.000 0.000 0.942 89 S CB -0.075 63.150 63.200 0.041 0.000 0.881 89 S HN 0.448 nan 8.310 nan 0.000 0.503 90 L N 1.333 122.544 121.223 -0.020 0.000 2.387 90 L HA 0.447 4.788 4.340 0.001 0.000 0.266 90 L C -1.763 175.090 176.870 -0.029 0.000 1.059 90 L CA -2.648 52.187 54.840 -0.008 0.000 0.801 90 L CB 1.003 43.078 42.059 0.028 0.000 1.223 90 L HN -0.129 nan 8.230 nan 0.000 0.456 91 P HA -0.130 nan 4.420 nan 0.000 0.215 91 P C 0.353 177.649 177.300 -0.007 0.000 1.157 91 P CA 0.937 64.016 63.100 -0.035 0.000 0.868 91 P CB 0.188 31.870 31.700 -0.030 0.000 0.788 92 S N -1.046 114.694 115.700 0.067 0.000 2.523 92 S HA 0.405 4.876 4.470 0.001 0.000 0.275 92 S C 1.255 175.917 174.600 0.103 0.000 1.281 92 S CA -0.185 58.116 58.200 0.169 0.000 1.050 92 S CB 0.351 63.811 63.200 0.434 0.000 0.937 92 S HN 0.091 nan 8.310 nan 0.000 0.492 93 A N 4.558 127.394 122.820 0.026 0.000 2.209 93 A HA 0.187 4.507 4.320 0.001 0.000 0.212 93 A C 1.152 178.622 177.584 -0.189 0.000 1.158 93 A CA 0.636 52.588 52.037 -0.141 0.000 0.742 93 A CB -0.515 18.325 19.000 -0.267 0.000 0.790 93 A HN 0.839 nan 8.150 nan 0.000 0.472 94 F N 0.090 120.053 119.950 0.021 0.000 2.374 94 F HA 0.044 4.571 4.527 0.000 0.000 0.291 94 F C 1.194 176.946 175.800 -0.081 0.000 1.084 94 F CA 0.815 58.796 58.000 -0.033 0.000 1.413 94 F CB -0.503 38.447 39.000 -0.083 0.000 1.099 94 F HN -0.102 nan 8.300 nan 0.000 0.534 95 T N 0.957 115.573 114.554 0.102 0.000 2.765 95 T HA 0.326 4.677 4.350 0.001 0.000 0.284 95 T C 1.177 175.894 174.700 0.029 0.000 0.946 95 T CA 0.896 63.008 62.100 0.020 0.000 1.185 95 T CB -0.189 68.713 68.868 0.057 0.000 0.887 95 T HN 0.626 nan 8.240 nan 0.000 0.532 96 G N 3.262 112.076 108.800 0.023 0.000 2.184 96 G HA2 -0.296 3.665 3.960 0.001 0.000 0.264 96 G HA3 -0.296 3.665 3.960 0.001 0.000 0.264 96 G C 0.482 175.402 174.900 0.033 0.000 0.975 96 G CA 0.491 45.607 45.100 0.027 0.000 0.642 96 G HN 1.083 nan 8.290 nan 0.000 0.536 97 T N -2.217 112.359 114.554 0.037 0.000 2.880 97 T HA 0.537 4.888 4.350 0.001 0.000 0.279 97 T C 0.992 175.731 174.700 0.066 0.000 0.990 97 T CA 0.607 62.724 62.100 0.028 0.000 0.938 97 T CB 1.492 70.345 68.868 -0.026 0.000 1.206 97 T HN 0.304 nan 8.240 nan 0.000 0.573 98 D N -0.497 119.954 120.400 0.084 0.000 2.328 98 D HA 0.032 4.672 4.640 0.001 0.000 0.221 98 D C 1.602 178.009 176.300 0.178 0.000 1.072 98 D CA -0.273 53.813 54.000 0.144 0.000 0.850 98 D CB -0.327 40.586 40.800 0.188 0.000 0.922 98 D HN 0.308 nan 8.370 nan 0.000 0.516 99 L N 1.107 122.393 121.223 0.104 0.000 2.005 99 L HA 0.063 4.404 4.340 0.001 0.000 0.207 99 L C 2.303 179.293 176.870 0.201 0.000 1.072 99 L CA 2.019 56.892 54.840 0.054 0.000 0.744 99 L CB -1.040 40.835 42.059 -0.307 0.000 0.895 99 L HN 0.099 nan 8.230 nan 0.000 0.433 100 A N -0.502 122.509 122.820 0.318 0.000 1.883 100 A HA -0.117 4.204 4.320 0.001 0.000 0.217 100 A C 2.340 180.059 177.584 0.225 0.000 1.186 100 A CA 1.753 54.018 52.037 0.379 0.000 0.624 100 A CB -1.663 17.529 19.000 0.321 0.000 0.822 100 A HN 0.548 nan 8.150 nan 0.000 0.444 101 G N -2.022 106.885 108.800 0.179 0.000 2.422 101 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 101 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 101 G C 1.416 176.381 174.900 0.109 0.000 1.146 101 G CA 1.025 46.198 45.100 0.121 0.000 0.769 101 G HN 0.688 nan 8.290 nan 0.000 0.547 102 W N 1.129 122.405 121.300 -0.039 0.000 2.379 102 W HA 0.039 4.699 4.660 0.001 0.000 0.307 102 W C 2.392 178.861 176.519 -0.084 0.000 1.200 102 W CA 1.120 58.383 57.345 -0.137 0.000 1.297 102 W CB -0.218 29.024 29.460 -0.362 0.000 1.140 102 W HN 0.113 nan 8.180 nan 0.000 0.507 103 L N 0.507 121.881 121.223 0.253 0.000 2.012 103 L HA -0.250 4.091 4.340 0.001 0.000 0.210 103 L C 2.705 179.567 176.870 -0.013 0.000 1.073 103 L CA 1.610 56.535 54.840 0.142 0.000 0.748 103 L CB -1.502 40.708 42.059 0.250 0.000 0.891 103 L HN 0.101 nan 8.230 nan 0.000 0.431 104 A N -0.075 122.756 122.820 0.018 0.000 1.972 104 A HA -0.130 4.191 4.320 0.001 0.000 0.219 104 A C 2.441 179.976 177.584 -0.082 0.000 1.169 104 A CA 1.601 53.631 52.037 -0.012 0.000 0.635 104 A CB -0.641 18.370 19.000 0.019 0.000 0.810 104 A HN 0.418 nan 8.150 nan 0.000 0.446 105 A N -0.947 121.781 122.820 -0.152 0.000 2.168 105 A HA 0.011 4.332 4.320 0.001 0.000 0.215 105 A C 1.938 179.361 177.584 -0.269 0.000 1.152 105 A CA 1.126 53.038 52.037 -0.207 0.000 0.716 105 A CB -0.231 18.614 19.000 -0.258 0.000 0.794 105 A HN 0.483 nan 8.150 nan 0.000 0.465 106 R N -1.174 119.141 120.500 -0.308 0.000 2.546 106 R HA 0.192 4.533 4.340 0.001 0.000 0.320 106 R C -0.181 176.032 176.300 -0.146 0.000 1.021 106 R CA 0.037 55.963 56.100 -0.290 0.000 1.088 106 R CB 0.160 30.170 30.300 -0.484 0.000 1.278 106 R HN 0.572 nan 8.270 nan 0.000 0.557 107 Q N 0.183 119.922 119.800 -0.102 0.000 2.481 107 Q HA -0.198 4.143 4.340 0.001 0.000 0.258 107 Q C -0.351 175.640 176.000 -0.015 0.000 0.961 107 Q CA 0.570 56.344 55.803 -0.048 0.000 1.121 107 Q CB -1.256 27.457 28.738 -0.042 0.000 1.503 107 Q HN 0.263 nan 8.270 nan 0.000 0.544 108 I N 2.279 122.847 120.570 -0.003 0.000 2.598 108 I HA -0.047 4.124 4.170 0.001 0.000 0.284 108 I C 1.428 177.581 176.117 0.061 0.000 1.140 108 I CA 0.907 62.235 61.300 0.047 0.000 1.420 108 I CB 0.464 38.517 38.000 0.089 0.000 1.387 108 I HN 0.238 nan 8.210 nan 0.000 0.553 109 D N 2.393 122.832 120.400 0.065 0.000 2.441 109 D HA 0.030 4.671 4.640 0.001 0.000 0.210 109 D C 0.039 176.390 176.300 0.085 0.000 1.102 109 D CA 0.083 54.121 54.000 0.064 0.000 0.840 109 D CB 0.480 41.306 40.800 0.043 0.000 0.990 109 D HN 0.373 nan 8.370 nan 0.000 0.505 110 T N 0.853 115.473 114.554 0.110 0.000 3.011 110 T HA 0.415 4.766 4.350 0.001 0.000 0.303 110 T C -1.418 173.377 174.700 0.160 0.000 0.997 110 T CA -0.637 61.543 62.100 0.132 0.000 1.007 110 T CB 1.879 70.831 68.868 0.138 0.000 1.017 110 T HN 0.038 nan 8.240 nan 0.000 0.443 111 L N 3.765 125.084 121.223 0.161 0.000 2.280 111 L HA 0.606 4.947 4.340 0.001 0.000 0.287 111 L C -0.207 176.733 176.870 0.117 0.000 1.023 111 L CA 0.118 55.052 54.840 0.157 0.000 0.819 111 L CB 1.156 43.333 42.059 0.197 0.000 1.212 111 L HN 0.605 nan 8.230 nan 0.000 0.420 112 T N 4.757 119.349 114.554 0.063 0.000 2.733 112 T HA 0.479 4.830 4.350 0.001 0.000 0.294 112 T C -0.271 174.326 174.700 -0.171 0.000 0.956 112 T CA -0.332 61.715 62.100 -0.088 0.000 0.987 112 T CB 0.993 69.702 68.868 -0.265 0.000 0.920 112 T HN 0.323 nan 8.240 nan 0.000 0.470 113 V N 4.907 124.742 119.914 -0.133 0.000 2.427 113 V HA 0.680 4.801 4.120 0.001 0.000 0.286 113 V C 0.637 176.567 176.094 -0.274 0.000 1.034 113 V CA -0.608 61.625 62.300 -0.112 0.000 0.893 113 V CB 1.408 33.280 31.823 0.081 0.000 0.982 113 V HN 1.113 nan 8.190 nan 0.000 0.452 114 T N 1.145 115.516 114.554 -0.305 0.000 2.865 114 T HA 0.935 5.285 4.350 0.001 0.000 0.294 114 T C 0.031 174.497 174.700 -0.391 0.000 1.119 114 T CA -0.002 61.859 62.100 -0.397 0.000 1.007 114 T CB 1.912 70.532 68.868 -0.413 0.000 1.225 114 T HN 1.877 nan 8.240 nan 0.000 0.515 115 G N 0.224 108.682 108.800 -0.569 0.000 2.500 115 G HA2 0.186 4.147 3.960 0.001 0.000 0.209 115 G HA3 0.186 4.147 3.960 0.001 0.000 0.209 115 G C -1.669 172.780 174.900 -0.750 0.000 1.283 115 G CA -0.370 44.244 45.100 -0.810 0.000 0.960 115 G HN 1.019 nan 8.290 nan 0.000 0.528 119 H N 1.047 119.772 119.070 -0.575 0.000 2.539 119 H HA 0.480 5.036 4.556 0.001 0.000 0.267 119 H C 0.547 175.561 175.328 -0.524 0.000 0.982 119 H CA 0.338 55.677 56.048 -1.182 0.000 1.146 119 H CB 0.278 29.307 29.762 -1.220 0.000 1.382 119 H HN 0.330 nan 8.280 nan 0.000 0.577 123 A N 0.863 123.627 122.820 -0.093 0.000 1.933 123 A HA -0.101 4.220 4.320 0.001 0.000 0.218 123 A C 2.153 179.695 177.584 -0.070 0.000 1.175 123 A CA 2.590 54.583 52.037 -0.073 0.000 0.628 123 A CB -0.509 18.499 19.000 0.013 0.000 0.814 123 A HN 0.214 nan 8.150 nan 0.000 0.444 124 S N -1.000 114.661 115.700 -0.066 0.000 2.368 124 S HA -0.132 4.339 4.470 0.001 0.000 0.224 124 S C 2.064 176.658 174.600 -0.009 0.000 1.029 124 S CA 2.137 60.286 58.200 -0.084 0.000 0.988 124 S CB -0.560 62.601 63.200 -0.065 0.000 0.838 124 S HN 0.617 nan 8.310 nan 0.000 0.462 125 T N 2.409 117.021 114.554 0.096 0.000 2.746 125 T HA 0.026 4.377 4.350 0.001 0.000 0.267 125 T C 1.708 176.589 174.700 0.302 0.000 1.039 125 T CA 1.519 63.785 62.100 0.276 0.000 1.142 125 T CB -0.363 68.603 68.868 0.163 0.000 0.866 125 T HN 0.398 nan 8.240 nan 0.000 0.444 126 I N 1.560 122.222 120.570 0.153 0.000 2.226 126 I HA -0.195 3.976 4.170 0.001 0.000 0.245 126 I C 2.574 178.758 176.117 0.112 0.000 1.100 126 I CA 1.154 62.536 61.300 0.136 0.000 1.374 126 I CB -0.399 37.637 38.000 0.060 0.000 1.057 126 I HN 0.233 nan 8.210 nan 0.000 0.413 127 N N 0.590 119.300 118.700 0.017 0.000 2.104 127 N HA -0.229 4.512 4.740 0.001 0.000 0.190 127 N C 1.874 177.483 175.510 0.165 0.000 1.024 127 N CA 1.805 54.884 53.050 0.048 0.000 0.853 127 N CB -0.201 38.204 38.487 -0.136 0.000 1.008 127 N HN 0.406 nan 8.380 nan 0.000 0.424 128 H N -0.912 118.188 119.070 0.049 0.000 2.321 128 H HA 0.024 4.581 4.556 0.001 0.000 0.300 128 H C 1.981 177.148 175.328 -0.268 0.000 1.087 128 H CA 1.170 57.149 56.048 -0.115 0.000 1.319 128 H CB -0.086 29.567 29.762 -0.183 0.000 1.379 128 H HN 0.380 nan 8.280 nan 0.000 0.501 129 A N 0.508 123.254 122.820 -0.123 0.000 1.883 129 A HA -0.188 4.132 4.320 0.001 0.000 0.217 129 A C 2.606 180.184 177.584 -0.009 0.000 1.186 129 A CA 1.895 53.856 52.037 -0.126 0.000 0.624 129 A CB -0.970 18.138 19.000 0.180 0.000 0.822 129 A HN 0.230 nan 8.150 nan 0.000 0.444 130 V N -0.490 119.464 119.914 0.067 0.000 2.287 130 V HA -0.289 3.832 4.120 0.001 0.000 0.248 130 V C 2.253 178.297 176.094 -0.083 0.000 1.053 130 V CA 2.470 64.774 62.300 0.008 0.000 1.027 130 V CB -1.115 30.741 31.823 0.056 0.000 0.646 130 V HN 0.751 nan 8.190 nan 0.000 0.447 131 H N -0.911 118.180 119.070 0.036 0.000 2.555 131 H HA 0.054 4.611 4.556 0.002 0.000 0.269 131 H C 2.105 177.424 175.328 -0.016 0.000 0.988 131 H CA 0.957 57.018 56.048 0.022 0.000 1.178 131 H CB 0.116 29.904 29.762 0.044 0.000 1.373 131 H HN 0.313 nan 8.280 nan 0.000 0.588 132 S N -0.973 114.743 115.700 0.025 0.000 2.556 132 S HA 0.195 4.665 4.470 0.001 0.000 0.216 132 S C 1.615 176.205 174.600 -0.017 0.000 0.970 132 S CA 0.553 58.736 58.200 -0.029 0.000 0.912 132 S CB 0.593 63.716 63.200 -0.129 0.000 0.790 132 S HN 0.753 nan 8.310 nan 0.000 0.504 133 G N 1.197 109.988 108.800 -0.014 0.000 2.176 133 G HA2 -0.195 3.765 3.960 0.001 0.000 0.232 133 G HA3 -0.195 3.765 3.960 0.001 0.000 0.232 133 G C -0.041 174.864 174.900 0.009 0.000 0.986 133 G CA -0.385 44.710 45.100 -0.008 0.000 0.643 133 G HN 0.421 nan 8.290 nan 0.000 0.522 134 L N 1.114 122.349 121.223 0.021 0.000 2.371 134 L HA 0.667 5.008 4.340 0.001 0.000 0.272 134 L C 1.209 178.114 176.870 0.057 0.000 1.124 134 L CA -0.245 54.629 54.840 0.057 0.000 0.816 134 L CB 1.288 43.407 42.059 0.099 0.000 1.129 134 L HN 0.332 nan 8.230 nan 0.000 0.448 135 A N 3.332 126.192 122.820 0.067 0.000 2.351 135 A HA 0.592 4.913 4.320 0.001 0.000 0.257 135 A C -0.407 177.242 177.584 0.108 0.000 1.087 135 A CA -0.286 51.796 52.037 0.074 0.000 0.798 135 A CB 0.658 19.701 19.000 0.070 0.000 1.033 135 A HN 0.433 nan 8.150 nan 0.000 0.488 136 V N 1.913 121.897 119.914 0.117 0.000 2.789 136 V HA 0.431 4.552 4.120 0.001 0.000 0.311 136 V C -0.326 175.858 176.094 0.151 0.000 1.073 136 V CA -0.591 61.795 62.300 0.143 0.000 0.921 136 V CB 1.855 33.773 31.823 0.158 0.000 1.009 136 V HN 1.031 nan 8.190 nan 0.000 0.426 137 E N 2.714 123.005 120.200 0.152 0.000 2.227 137 E HA 0.612 4.963 4.350 0.001 0.000 0.268 137 E C -1.719 174.974 176.600 0.155 0.000 0.907 137 E CA -0.616 55.876 56.400 0.153 0.000 0.786 137 E CB 3.030 32.820 29.700 0.149 0.000 1.191 137 E HN 0.523 nan 8.360 nan 0.000 0.411 138 F N 2.896 122.846 119.950 -0.000 0.000 2.539 138 F HA 0.359 4.886 4.527 0.000 0.000 0.328 138 F C -1.538 174.236 175.800 -0.043 0.000 1.148 138 F CA -0.771 57.213 58.000 -0.027 0.000 0.940 138 F CB 0.784 39.802 39.000 0.029 0.000 1.194 138 F HN 0.304 nan 8.300 nan 0.000 0.438 139 L N 7.276 128.120 121.223 -0.632 0.000 2.312 139 L HA 0.181 4.522 4.340 0.001 0.000 0.287 139 L C 0.861 177.303 176.870 -0.714 0.000 1.091 139 L CA -0.505 53.992 54.840 -0.570 0.000 0.846 139 L CB 0.382 42.129 42.059 -0.522 0.000 1.219 139 L HN 0.798 nan 8.230 nan 0.000 0.439 140 H N 0.433 119.315 119.070 -0.313 0.000 2.521 140 H HA -0.121 4.435 4.556 0.000 0.000 0.286 140 H C 0.992 176.340 175.328 0.034 0.000 1.034 140 H CA 1.105 57.102 56.048 -0.085 0.000 1.278 140 H CB -0.196 29.667 29.762 0.169 0.000 1.386 140 H HN 0.680 nan 8.280 nan 0.000 0.567 141 D N -0.175 120.065 120.400 -0.267 0.000 2.395 141 D HA 0.231 4.872 4.640 0.001 0.000 0.213 141 D C 1.073 177.257 176.300 -0.193 0.000 1.110 141 D CA 0.367 54.286 54.000 -0.135 0.000 0.835 141 D CB -0.051 40.651 40.800 -0.164 0.000 0.965 141 D HN 0.482 nan 8.370 nan 0.000 0.505 142 A N 0.060 122.713 122.820 -0.277 0.000 2.616 142 A HA 0.511 4.832 4.320 0.001 0.000 0.294 142 A C 0.468 177.824 177.584 -0.379 0.000 1.091 142 A CA 0.010 51.862 52.037 -0.308 0.000 0.971 142 A CB -0.120 18.673 19.000 -0.345 0.000 1.222 142 A HN 0.261 nan 8.150 nan 0.000 0.521 143 T N -4.340 110.058 114.554 -0.261 0.000 2.654 143 T HA 0.868 5.219 4.350 0.001 0.000 0.289 143 T C -0.025 174.731 174.700 0.094 0.000 1.062 143 T CA -0.380 61.622 62.100 -0.163 0.000 1.041 143 T CB 1.576 70.341 68.868 -0.172 0.000 1.417 143 T HN 1.614 nan 8.240 nan 0.000 0.510 144 G N -0.596 108.340 108.800 0.226 0.000 2.316 144 G HA2 0.519 4.480 3.960 0.001 0.000 0.296 144 G HA3 0.519 4.480 3.960 0.001 0.000 0.296 144 G C -1.453 173.513 174.900 0.111 0.000 1.399 144 G CA -0.503 44.625 45.100 0.046 0.000 0.833 144 G HN 0.880 nan 8.290 nan 0.000 0.565 145 S N -1.843 113.893 115.700 0.059 0.000 2.704 145 S HA 0.882 5.353 4.470 0.001 0.000 0.296 145 S C -0.138 174.449 174.600 -0.023 0.000 1.138 145 S CA -0.150 58.115 58.200 0.109 0.000 0.875 145 S CB 1.756 65.032 63.200 0.127 0.000 1.151 145 S HN 1.857 nan 8.310 nan 0.000 0.500 146 V N -0.592 119.259 119.914 -0.104 0.000 2.960 146 V HA 0.828 4.949 4.120 0.001 0.000 0.315 146 V C -2.910 172.961 176.094 -0.372 0.000 1.087 146 V CA -2.729 59.474 62.300 -0.161 0.000 0.982 146 V CB 1.591 33.377 31.823 -0.062 0.000 1.039 146 V HN 0.703 nan 8.190 nan 0.000 0.437 147 P HA 0.439 nan 4.420 nan 0.000 0.281 147 P C -1.940 175.241 177.300 -0.199 0.000 1.249 147 P CA 0.024 62.952 63.100 -0.286 0.000 0.810 147 P CB 0.766 32.404 31.700 -0.103 0.000 1.008 148 Y N -0.614 119.518 120.300 -0.280 0.000 2.492 148 Y HA 0.470 5.021 4.550 0.001 0.000 0.346 148 Y C 0.285 176.072 175.900 -0.189 0.000 0.997 148 Y CA -1.048 56.947 58.100 -0.175 0.000 1.025 148 Y CB 2.223 40.584 38.460 -0.166 0.000 1.263 148 Y HN 0.396 nan 8.280 nan 0.000 0.454 149 E N 2.781 123.067 120.200 0.143 0.000 2.263 149 E HA 0.499 4.850 4.350 0.001 0.000 0.268 149 E C -1.495 175.154 176.600 0.082 0.000 0.884 149 E CA -0.530 55.965 56.400 0.158 0.000 0.766 149 E CB 1.496 31.377 29.700 0.301 0.000 1.196 149 E HN 0.856 nan 8.360 nan 0.000 0.416 150 N N 0.390 119.122 118.700 0.054 0.000 3.439 150 N HA 0.093 4.834 4.740 0.001 0.000 0.313 150 N C 0.305 175.829 175.510 0.025 0.000 1.598 150 N CA -0.085 52.973 53.050 0.013 0.000 0.830 150 N CB 0.165 38.624 38.487 -0.047 0.000 1.849 150 N HN 0.229 nan 8.380 nan 0.000 0.598 151 S N -2.008 113.697 115.700 0.009 0.000 2.469 151 S HA -0.012 4.458 4.470 0.001 0.000 0.238 151 S C 1.493 176.104 174.600 0.019 0.000 0.998 151 S CA 0.771 58.979 58.200 0.014 0.000 0.957 151 S CB -0.837 62.367 63.200 0.006 0.000 0.764 151 S HN 0.799 nan 8.310 nan 0.000 0.514 152 A N 0.881 123.711 122.820 0.017 0.000 2.178 152 A HA 0.622 4.943 4.320 0.001 0.000 0.211 152 A C 1.275 178.882 177.584 0.039 0.000 1.157 152 A CA 0.513 52.563 52.037 0.022 0.000 0.780 152 A CB -0.554 18.455 19.000 0.014 0.000 0.828 152 A HN 1.358 nan 8.150 nan 0.000 0.476 153 G N -1.785 107.050 108.800 0.058 0.000 2.315 153 G HA2 0.265 4.226 3.960 0.001 0.000 0.296 153 G HA3 0.265 4.226 3.960 0.001 0.000 0.296 153 G C -0.947 174.039 174.900 0.143 0.000 1.289 153 G CA -0.343 44.815 45.100 0.097 0.000 0.996 153 G HN 0.860 nan 8.290 nan 0.000 0.487 154 F N 1.154 121.123 119.950 0.030 0.000 2.508 154 F HA 0.850 5.377 4.527 0.001 0.000 0.325 154 F C 0.093 175.913 175.800 0.033 0.000 1.090 154 F CA 0.023 58.045 58.000 0.037 0.000 0.945 154 F CB 2.011 41.025 39.000 0.023 0.000 1.156 154 F HN 1.368 nan 8.300 nan 0.000 0.463 155 A N 3.658 125.909 122.820 -0.948 0.000 2.459 155 A HA 0.588 4.909 4.320 0.001 0.000 0.296 155 A C -0.786 176.212 177.584 -0.977 0.000 1.039 155 A CA -0.302 51.322 52.037 -0.689 0.000 0.698 155 A CB 0.910 19.741 19.000 -0.281 0.000 1.261 155 A HN 1.030 nan 8.150 nan 0.000 0.405 156 S N 1.383 116.740 115.700 -0.573 0.000 2.608 156 S HA 0.518 4.988 4.470 0.001 0.000 0.261 156 S C 1.393 175.844 174.600 -0.248 0.000 1.314 156 S CA 0.104 58.131 58.200 -0.288 0.000 0.992 156 S CB 1.170 64.375 63.200 0.009 0.000 0.935 156 S HN 1.945 nan 8.310 nan 0.000 0.564 157 A N 0.600 123.321 122.820 -0.165 0.000 1.933 157 A HA -0.098 4.222 4.320 0.001 0.000 0.218 157 A C 2.176 179.712 177.584 -0.079 0.000 1.175 157 A CA 1.509 53.475 52.037 -0.118 0.000 0.628 157 A CB -1.018 17.968 19.000 -0.023 0.000 0.814 157 A HN 0.939 nan 8.150 nan 0.000 0.444 158 E N 0.391 120.458 120.200 -0.221 0.000 2.077 158 E HA -0.209 4.142 4.350 0.001 0.000 0.193 158 E C 1.840 178.287 176.600 -0.255 0.000 0.989 158 E CA 1.626 57.684 56.400 -0.569 0.000 0.800 158 E CB -0.238 28.991 29.700 -0.784 0.000 0.746 158 E HN 0.755 nan 8.360 nan 0.000 0.452 159 E N 0.211 120.315 120.200 -0.160 0.000 2.072 159 E HA -0.136 4.214 4.350 0.001 0.000 0.191 159 E C 2.383 178.965 176.600 -0.030 0.000 0.985 159 E CA 1.130 57.478 56.400 -0.087 0.000 0.801 159 E CB -0.094 29.563 29.700 -0.072 0.000 0.750 159 E HN 0.317 nan 8.360 nan 0.000 0.452 160 I N 0.395 120.935 120.570 -0.051 0.000 2.142 160 I HA -0.300 3.870 4.170 0.001 0.000 0.240 160 I C 2.591 178.818 176.117 0.184 0.000 1.078 160 I CA 1.557 62.867 61.300 0.016 0.000 1.343 160 I CB -0.368 37.487 38.000 -0.242 0.000 1.046 160 I HN 0.169 nan 8.210 nan 0.000 0.405 161 H N 1.008 120.125 119.070 0.078 0.000 2.353 161 H HA -0.187 4.370 4.556 0.001 0.000 0.300 161 H C 2.385 177.835 175.328 0.203 0.000 1.090 161 H CA 1.969 58.134 56.048 0.196 0.000 1.327 161 H CB -0.020 29.916 29.762 0.289 0.000 1.383 161 H HN 0.091 nan 8.280 nan 0.000 0.508 162 R N -0.220 120.356 120.500 0.127 0.000 2.070 162 R HA -0.111 4.229 4.340 0.001 0.000 0.233 162 R C 2.199 178.500 176.300 0.002 0.000 1.137 162 R CA 1.659 57.779 56.100 0.033 0.000 0.945 162 R CB -0.519 29.783 30.300 0.003 0.000 0.845 162 R HN 0.253 nan 8.270 nan 0.000 0.430 163 V N 0.815 120.742 119.914 0.021 0.000 2.252 163 V HA -0.287 3.833 4.120 0.001 0.000 0.249 163 V C 2.151 178.197 176.094 -0.080 0.000 1.056 163 V CA 2.132 64.414 62.300 -0.030 0.000 1.022 163 V CB -0.595 31.210 31.823 -0.030 0.000 0.641 163 V HN 0.289 nan 8.190 nan 0.000 0.445 164 F N 0.480 120.364 119.950 -0.109 0.000 2.171 164 F HA -0.154 4.373 4.527 0.001 0.000 0.300 164 F C 2.675 178.328 175.800 -0.246 0.000 1.090 164 F CA 1.799 59.697 58.000 -0.170 0.000 1.293 164 F CB -0.625 38.278 39.000 -0.162 0.000 1.013 164 F HN 0.048 nan 8.300 nan 0.000 0.486 165 S N -0.296 115.354 115.700 -0.084 0.000 2.368 165 S HA -0.150 4.321 4.470 0.001 0.000 0.225 165 S C 2.291 176.864 174.600 -0.045 0.000 1.030 165 S CA 1.343 59.490 58.200 -0.088 0.000 0.999 165 S CB -0.561 62.607 63.200 -0.053 0.000 0.844 165 S HN 0.135 nan 8.310 nan 0.000 0.459 166 V N 1.339 121.224 119.914 -0.049 0.000 2.358 166 V HA -0.102 4.019 4.120 0.001 0.000 0.246 166 V C 2.286 178.356 176.094 -0.040 0.000 1.047 166 V CA 1.258 63.535 62.300 -0.038 0.000 1.035 166 V CB -0.680 31.118 31.823 -0.042 0.000 0.658 166 V HN 0.326 nan 8.190 nan 0.000 0.452 167 V N -0.267 119.598 119.914 -0.082 0.000 2.358 167 V HA -0.230 3.891 4.120 0.001 0.000 0.246 167 V C 2.307 178.435 176.094 0.057 0.000 1.047 167 V CA 1.784 64.049 62.300 -0.057 0.000 1.035 167 V CB -0.475 31.233 31.823 -0.191 0.000 0.658 167 V HN 0.428 nan 8.190 nan 0.000 0.452 168 L N -0.389 120.831 121.223 -0.006 0.000 2.017 168 L HA -0.249 4.092 4.340 0.001 0.000 0.208 168 L C 2.669 179.601 176.870 0.103 0.000 1.073 168 L CA 1.912 56.795 54.840 0.071 0.000 0.745 168 L CB -0.583 41.393 42.059 -0.138 0.000 0.894 168 L HN 0.349 nan 8.230 nan 0.000 0.432 169 Q N 0.208 120.041 119.800 0.054 0.000 2.181 169 Q HA -0.195 4.145 4.340 0.001 0.000 0.205 169 Q C 2.242 178.259 176.000 0.028 0.000 0.980 169 Q CA 2.005 57.841 55.803 0.056 0.000 0.862 169 Q CB -0.213 28.557 28.738 0.054 0.000 0.905 169 Q HN 0.559 nan 8.270 nan 0.000 0.429 170 S N -1.637 114.073 115.700 0.016 0.000 2.481 170 S HA -0.043 4.428 4.470 0.001 0.000 0.231 170 S C 1.734 176.290 174.600 -0.074 0.000 0.996 170 S CA 1.047 59.236 58.200 -0.019 0.000 0.942 170 S CB 0.132 63.320 63.200 -0.019 0.000 0.768 170 S HN 0.405 nan 8.310 nan 0.000 0.520 171 R N -1.296 119.133 120.500 -0.118 0.000 2.834 171 R HA 0.373 4.714 4.340 0.001 0.000 0.129 171 R C 0.599 176.632 176.300 -0.446 0.000 0.870 171 R CA 0.268 56.151 56.100 -0.362 0.000 1.989 171 R CB -0.735 29.173 30.300 -0.653 0.000 1.647 171 R HN 0.351 nan 8.270 nan 0.000 0.512 172 F N 0.374 120.301 119.950 -0.037 0.000 2.622 172 F HA 0.662 5.190 4.527 0.001 0.000 0.288 172 F C 0.667 176.463 175.800 -0.007 0.000 1.120 172 F CA 0.526 58.505 58.000 -0.035 0.000 1.423 172 F CB 0.858 39.834 39.000 -0.039 0.000 1.127 172 F HN 0.115 nan 8.300 nan 0.000 0.588 173 A N -0.226 122.691 122.820 0.163 0.000 2.606 173 A HA 0.789 5.109 4.320 0.001 0.000 0.293 173 A C -1.294 176.369 177.584 0.131 0.000 1.082 173 A CA -0.543 51.584 52.037 0.150 0.000 0.685 173 A CB 0.378 19.484 19.000 0.176 0.000 1.284 173 A HN 0.055 nan 8.150 nan 0.000 0.408 174 A N 0.814 123.719 122.820 0.141 0.000 2.302 174 A HA 0.562 4.882 4.320 0.001 0.000 0.295 174 A C -0.236 177.464 177.584 0.194 0.000 1.235 174 A CA -0.210 51.914 52.037 0.145 0.000 0.876 174 A CB -0.342 18.739 19.000 0.136 0.000 1.133 174 A HN 1.272 nan 8.150 nan 0.000 0.533 175 V N 2.422 122.461 119.914 0.208 0.000 2.432 175 V HA 0.661 4.781 4.120 0.001 0.000 0.275 175 V C 0.585 176.843 176.094 0.274 0.000 1.043 175 V CA 0.565 63.042 62.300 0.295 0.000 0.925 175 V CB 0.573 32.579 31.823 0.305 0.000 0.985 175 V HN 1.228 nan 8.190 nan 0.000 0.466 176 A N 3.755 126.726 122.820 0.251 0.000 2.602 176 A HA 0.850 5.170 4.320 0.001 0.000 0.290 176 A C -0.169 177.383 177.584 -0.053 0.000 1.114 176 A CA -0.249 51.900 52.037 0.187 0.000 0.683 176 A CB 1.659 20.754 19.000 0.158 0.000 1.281 176 A HN 0.951 nan 8.150 nan 0.000 0.416 177 S N -0.437 115.215 115.700 -0.080 0.000 2.614 177 S HA 0.372 4.842 4.470 0.001 0.000 0.265 177 S C 0.949 175.481 174.600 -0.112 0.000 1.303 177 S CA 0.613 58.641 58.200 -0.287 0.000 1.000 177 S CB 0.736 63.890 63.200 -0.075 0.000 0.935 177 S HN 0.768 nan 8.310 nan 0.000 0.551 178 T N 1.414 115.885 114.554 -0.139 0.000 2.788 178 T HA -0.109 4.242 4.350 0.001 0.000 0.268 178 T C 1.133 175.893 174.700 0.100 0.000 1.044 178 T CA 1.735 63.830 62.100 -0.008 0.000 1.139 178 T CB -0.612 68.218 68.868 -0.064 0.000 0.867 178 T HN 0.672 nan 8.240 nan 0.000 0.454 179 D N 1.146 121.573 120.400 0.045 0.000 2.117 179 D HA -0.091 4.550 4.640 0.001 0.000 0.197 179 D C 2.258 178.600 176.300 0.069 0.000 0.987 179 D CA 0.891 54.923 54.000 0.054 0.000 0.829 179 D CB -0.177 40.644 40.800 0.034 0.000 0.961 179 D HN 0.352 nan 8.370 nan 0.000 0.460 180 E N 0.043 120.292 120.200 0.081 0.000 2.106 180 E HA -0.141 4.210 4.350 0.001 0.000 0.192 180 E C 1.970 178.639 176.600 0.114 0.000 0.984 180 E CA 0.324 56.775 56.400 0.085 0.000 0.806 180 E CB -0.368 29.389 29.700 0.095 0.000 0.750 180 E HN 0.428 nan 8.360 nan 0.000 0.458 181 W N 1.789 123.074 121.300 -0.025 0.000 2.335 181 W HA -0.153 4.509 4.660 0.004 0.000 0.311 181 W C 2.043 178.552 176.519 -0.016 0.000 1.213 181 W CA 1.519 58.851 57.345 -0.021 0.000 1.274 181 W CB -0.477 28.959 29.460 -0.040 0.000 1.148 181 W HN -0.065 nan 8.180 nan 0.000 0.498 182 I N 0.715 121.310 120.570 0.042 0.000 2.163 182 I HA -0.370 3.800 4.170 0.001 0.000 0.243 182 I C 2.600 178.593 176.117 -0.206 0.000 1.085 182 I CA 1.703 62.909 61.300 -0.156 0.000 1.347 182 I CB -1.149 36.863 38.000 0.020 0.000 1.044 182 I HN 0.113 nan 8.210 nan 0.000 0.408 183 A N 0.635 123.393 122.820 -0.104 0.000 1.902 183 A HA -0.165 4.156 4.320 0.001 0.000 0.217 183 A C 2.532 180.038 177.584 -0.129 0.000 1.181 183 A CA 1.889 53.871 52.037 -0.091 0.000 0.623 183 A CB -0.831 18.147 19.000 -0.036 0.000 0.818 183 A HN 0.448 nan 8.150 nan 0.000 0.443 184 A N -0.658 122.068 122.820 -0.156 0.000 1.930 184 A HA 0.051 4.372 4.320 0.001 0.000 0.217 184 A C 2.213 179.647 177.584 -0.251 0.000 1.175 184 A CA 1.641 53.581 52.037 -0.161 0.000 0.627 184 A CB -0.810 18.123 19.000 -0.111 0.000 0.815 184 A HN 0.356 nan 8.150 nan 0.000 0.443 185 V N 0.138 119.787 119.914 -0.442 0.000 2.295 185 V HA -0.338 3.783 4.120 0.001 0.000 0.246 185 V C 2.752 178.695 176.094 -0.251 0.000 1.049 185 V CA 2.352 64.386 62.300 -0.443 0.000 1.024 185 V CB -0.845 30.537 31.823 -0.735 0.000 0.648 185 V HN 0.815 nan 8.190 nan 0.000 0.447 186 Q N 0.250 119.922 119.800 -0.213 0.000 2.096 186 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 186 Q C 2.059 178.000 176.000 -0.098 0.000 0.982 186 Q CA 2.182 57.907 55.803 -0.130 0.000 0.850 186 Q CB -0.432 28.244 28.738 -0.103 0.000 0.901 186 Q HN 0.644 nan 8.270 nan 0.000 0.422 187 G N -1.033 107.709 108.800 -0.097 0.000 2.777 187 G HA2 0.172 4.133 3.960 0.001 0.000 0.211 187 G HA3 0.172 4.133 3.960 0.001 0.000 0.211 187 G C 0.837 175.700 174.900 -0.062 0.000 1.149 187 G CA 0.293 45.353 45.100 -0.067 0.000 0.785 187 G HN 0.648 nan 8.290 nan 0.000 0.536 188 G N 0.214 108.965 108.800 -0.081 0.000 2.225 188 G HA2 -0.117 3.844 3.960 0.001 0.000 0.264 188 G HA3 -0.117 3.844 3.960 0.001 0.000 0.264 188 G C 0.282 175.154 174.900 -0.046 0.000 1.060 188 G CA 0.734 45.796 45.100 -0.064 0.000 0.833 188 G HN 1.333 nan 8.290 nan 0.000 0.498 189 T N -1.623 112.901 114.554 -0.050 0.000 2.912 189 T HA 0.810 5.161 4.350 0.001 0.000 0.288 189 T C -2.335 172.357 174.700 -0.012 0.000 1.030 189 T CA -1.730 60.355 62.100 -0.025 0.000 1.020 189 T CB 3.452 72.307 68.868 -0.020 0.000 1.056 189 T HN 0.123 nan 8.240 nan 0.000 0.480 190 P HA 0.383 nan 4.420 nan 0.000 0.274 190 P C -0.602 176.727 177.300 0.049 0.000 1.246 190 P CA -0.703 62.419 63.100 0.037 0.000 0.795 190 P CB 0.805 32.527 31.700 0.037 0.000 1.006 191 L N 0.581 121.853 121.223 0.082 0.000 2.399 191 L HA 0.517 4.857 4.340 0.001 0.000 0.265 191 L C 0.894 177.812 176.870 0.081 0.000 1.089 191 L CA -1.100 53.797 54.840 0.095 0.000 0.802 191 L CB 0.896 43.044 42.059 0.148 0.000 1.180 191 L HN 0.392 nan 8.230 nan 0.000 0.454 192 A N 2.713 125.578 122.820 0.075 0.000 2.409 192 A HA 0.451 4.772 4.320 0.001 0.000 0.262 192 A C -0.190 177.434 177.584 0.066 0.000 1.113 192 A CA -0.221 51.853 52.037 0.061 0.000 0.790 192 A CB 0.098 19.131 19.000 0.055 0.000 1.046 192 A HN 0.736 nan 8.150 nan 0.000 0.496 193 R N 1.631 122.162 120.500 0.051 0.000 2.460 193 R HA 0.519 4.859 4.340 0.001 0.000 0.303 193 R C 0.767 177.084 176.300 0.028 0.000 0.968 193 R CA -0.070 56.056 56.100 0.043 0.000 0.889 193 R CB 1.908 32.225 30.300 0.029 0.000 1.123 193 R HN 0.842 nan 8.270 nan 0.000 0.455 194 G N 0.856 109.670 108.800 0.023 0.000 2.510 194 G HA2 0.288 4.249 3.960 0.001 0.000 0.280 194 G HA3 0.288 4.249 3.960 0.001 0.000 0.280 194 G C -0.642 174.256 174.900 -0.004 0.000 1.386 194 G CA -0.555 44.552 45.100 0.013 0.000 1.047 194 G HN 0.775 nan 8.290 nan 0.000 0.527 195 N N -2.901 115.798 118.700 -0.001 0.000 2.591 195 N HA 0.286 5.026 4.740 0.001 0.000 0.263 195 N C 0.431 175.943 175.510 0.003 0.000 1.308 195 N CA -0.841 52.206 53.050 -0.005 0.000 0.837 195 N CB 1.377 39.878 38.487 0.023 0.000 1.548 195 N HN 0.239 nan 8.380 nan 0.000 0.493 196 I N -0.530 120.040 120.570 0.001 0.000 2.252 196 I HA -0.202 3.968 4.170 0.001 0.000 0.245 196 I C 1.720 177.849 176.117 0.020 0.000 1.102 196 I CA 1.042 62.342 61.300 -0.001 0.000 1.385 196 I CB -0.306 37.688 38.000 -0.009 0.000 1.064 196 I HN 0.588 nan 8.210 nan 0.000 0.414 197 Y N 1.918 122.196 120.300 -0.037 0.000 2.053 197 Y HA -0.362 4.188 4.550 -0.000 0.000 0.277 197 Y C 2.552 178.439 175.900 -0.022 0.000 1.159 197 Y CA 1.713 59.797 58.100 -0.027 0.000 1.125 197 Y CB -0.647 37.797 38.460 -0.026 0.000 0.969 197 Y HN 0.126 nan 8.280 nan 0.000 0.492 198 A N -0.823 121.938 122.820 -0.099 0.000 1.908 198 A HA -0.191 4.129 4.320 0.001 0.000 0.218 198 A C 2.429 179.911 177.584 -0.169 0.000 1.181 198 A CA 2.154 54.097 52.037 -0.156 0.000 0.627 198 A CB -1.195 17.808 19.000 0.004 0.000 0.818 198 A HN 0.529 nan 8.150 nan 0.000 0.445 199 S N -0.253 115.383 115.700 -0.107 0.000 2.368 199 S HA -0.151 4.320 4.470 0.001 0.000 0.224 199 S C 2.018 176.550 174.600 -0.114 0.000 1.029 199 S CA 1.140 59.288 58.200 -0.086 0.000 0.988 199 S CB -0.461 62.707 63.200 -0.054 0.000 0.838 199 S HN 0.793 nan 8.310 nan 0.000 0.462 200 N N 0.474 119.088 118.700 -0.144 0.000 2.216 200 N HA -0.106 4.635 4.740 0.001 0.000 0.183 200 N C 1.627 177.026 175.510 -0.186 0.000 1.017 200 N CA 0.700 53.667 53.050 -0.139 0.000 0.861 200 N CB -0.026 38.393 38.487 -0.113 0.000 0.986 200 N HN 0.277 nan 8.380 nan 0.000 0.428 201 Q N 1.237 120.846 119.800 -0.318 0.000 2.096 201 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 201 Q C 1.905 177.799 176.000 -0.177 0.000 0.982 201 Q CA 1.269 56.886 55.803 -0.311 0.000 0.850 201 Q CB -0.327 28.095 28.738 -0.527 0.000 0.901 201 Q HN 0.305 nan 8.270 nan 0.000 0.422 202 K N 0.762 121.071 120.400 -0.151 0.000 2.057 202 K HA -0.064 4.256 4.320 0.001 0.000 0.207 202 K C 1.890 178.447 176.600 -0.071 0.000 1.049 202 K CA 1.410 57.643 56.287 -0.091 0.000 0.931 202 K CB -0.390 32.068 32.500 -0.071 0.000 0.714 202 K HN 0.130 nan 8.250 nan 0.000 0.440 203 A N 0.700 123.476 122.820 -0.074 0.000 1.898 203 A HA -0.109 4.212 4.320 0.001 0.000 0.216 203 A C 2.117 179.670 177.584 -0.052 0.000 1.181 203 A CA 1.564 53.568 52.037 -0.056 0.000 0.620 203 A CB -0.437 18.530 19.000 -0.054 0.000 0.819 203 A HN 0.348 nan 8.150 nan 0.000 0.442 204 R N -0.535 119.927 120.500 -0.064 0.000 2.115 204 R HA 0.006 4.347 4.340 0.001 0.000 0.230 204 R C 2.386 178.660 176.300 -0.044 0.000 1.111 204 R CA 1.076 57.144 56.100 -0.052 0.000 0.976 204 R CB -0.372 29.892 30.300 -0.060 0.000 0.870 204 R HN 0.502 nan 8.270 nan 0.000 0.445 205 A N 0.912 123.701 122.820 -0.051 0.000 1.930 205 A HA -0.138 4.183 4.320 0.001 0.000 0.217 205 A C 2.091 179.658 177.584 -0.028 0.000 1.175 205 A CA 1.046 53.060 52.037 -0.038 0.000 0.627 205 A CB -0.346 18.629 19.000 -0.042 0.000 0.815 205 A HN 0.189 nan 8.150 nan 0.000 0.443 206 R N -0.666 119.816 120.500 -0.030 0.000 2.066 206 R HA -0.146 4.194 4.340 0.001 0.000 0.232 206 R C 2.628 178.917 176.300 -0.019 0.000 1.131 206 R CA 1.598 57.685 56.100 -0.022 0.000 0.955 206 R CB -0.317 29.969 30.300 -0.023 0.000 0.851 206 R HN 0.461 nan 8.270 nan 0.000 0.432 207 R N 0.698 121.185 120.500 -0.022 0.000 2.127 207 R HA 0.056 4.397 4.340 0.001 0.000 0.238 207 R C 1.300 177.591 176.300 -0.015 0.000 1.134 207 R CA 1.508 57.598 56.100 -0.018 0.000 0.975 207 R CB -1.321 28.967 30.300 -0.020 0.000 0.865 207 R HN 0.508 nan 8.270 nan 0.000 0.447 208 A N 0.000 122.810 122.820 -0.016 0.000 2.254 208 A HA 0.000 4.321 4.320 0.001 0.000 0.244 208 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 208 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486