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 1mre_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ STHVPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGKERQNGVL NSWTDQNSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.277 176.300 -0.038 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 V N 2.282 122.171 119.914 -0.040 0.000 2.385 2 V HA 0.319 4.438 4.120 -0.002 0.000 0.269 2 V C 0.372 176.461 176.094 -0.009 0.000 1.043 2 V CA -0.692 61.577 62.300 -0.052 0.000 0.906 2 V CB 1.428 33.217 31.823 -0.056 0.000 0.995 2 V HN 0.460 nan 8.190 nan 0.000 0.467 3 V N 7.785 127.697 119.914 -0.002 0.000 2.470 3 V HA 0.350 4.468 4.120 -0.002 0.000 0.276 3 V C 0.111 176.224 176.094 0.031 0.000 1.040 3 V CA -0.209 62.103 62.300 0.021 0.000 1.008 3 V CB 1.018 32.854 31.823 0.022 0.000 0.990 3 V HN 0.782 nan 8.190 nan 0.000 0.477 4 M N 5.890 125.516 119.600 0.043 0.000 2.209 4 M HA 0.438 4.917 4.480 -0.002 0.000 0.355 4 M C -0.125 176.218 176.300 0.072 0.000 1.171 4 M CA -0.051 55.278 55.300 0.048 0.000 1.069 4 M CB 1.079 33.697 32.600 0.030 0.000 1.622 4 M HN 0.671 nan 8.290 nan 0.000 0.459 5 T N 3.237 117.838 114.554 0.077 0.000 2.833 5 T HA 0.492 4.841 4.350 -0.002 0.000 0.297 5 T C -0.064 174.699 174.700 0.106 0.000 1.015 5 T CA -0.761 61.390 62.100 0.085 0.000 0.963 5 T CB 1.354 70.263 68.868 0.069 0.000 0.955 5 T HN 0.486 nan 8.240 nan 0.000 0.449 6 Q N 1.933 121.804 119.800 0.119 0.000 2.222 6 Q HA 0.680 5.019 4.340 -0.002 0.000 0.252 6 Q C -0.318 175.751 176.000 0.114 0.000 0.926 6 Q CA -0.846 55.043 55.803 0.144 0.000 0.899 6 Q CB 1.590 30.429 28.738 0.167 0.000 1.250 6 Q HN 0.793 nan 8.270 nan 0.000 0.441 7 T N -0.778 113.847 114.554 0.119 0.000 3.032 7 T HA 0.526 4.875 4.350 -0.002 0.000 0.312 7 T C -2.727 172.017 174.700 0.072 0.000 1.078 7 T CA -1.568 60.581 62.100 0.082 0.000 1.028 7 T CB 1.851 70.760 68.868 0.067 0.000 1.091 7 T HN 0.321 nan 8.240 nan 0.000 0.457 8 P HA 0.434 nan 4.420 nan 0.000 0.297 8 P C 0.607 177.935 177.300 0.047 0.000 1.307 8 P CA -0.842 62.284 63.100 0.042 0.000 0.773 8 P CB 1.666 33.383 31.700 0.027 0.000 1.265 9 L N -0.486 120.761 121.223 0.040 0.000 2.131 9 L HA 0.007 4.346 4.340 -0.002 0.000 0.206 9 L C 1.181 178.072 176.870 0.035 0.000 1.087 9 L CA 1.355 56.219 54.840 0.039 0.000 0.767 9 L CB -0.096 41.984 42.059 0.034 0.000 0.917 9 L HN 0.543 nan 8.230 nan 0.000 0.441 10 S N -1.403 114.317 115.700 0.033 0.000 2.546 10 S HA 0.515 4.984 4.470 -0.002 0.000 0.274 10 S C -0.978 173.643 174.600 0.035 0.000 1.121 10 S CA -0.717 57.506 58.200 0.038 0.000 0.887 10 S CB 1.995 65.217 63.200 0.038 0.000 1.094 10 S HN 0.033 nan 8.310 nan 0.000 0.474 11 L N 2.807 124.053 121.223 0.039 0.000 2.471 11 L HA 0.509 4.848 4.340 -0.002 0.000 0.263 11 L C -2.677 174.215 176.870 0.038 0.000 0.985 11 L CA -2.182 52.673 54.840 0.025 0.000 0.868 11 L CB 2.475 44.533 42.059 -0.002 0.000 1.203 11 L HN 0.575 nan 8.230 nan 0.000 0.429 12 P HA 0.191 nan 4.420 nan 0.000 0.281 12 P C -1.158 176.166 177.300 0.040 0.000 1.252 12 P CA -0.068 63.072 63.100 0.067 0.000 0.778 12 P CB 2.363 34.112 31.700 0.082 0.000 0.895 13 V N 2.656 122.591 119.914 0.034 0.000 3.000 13 V HA 0.295 4.414 4.120 -0.002 0.000 0.300 13 V C -0.582 175.509 176.094 -0.005 0.000 1.251 13 V CA -0.465 61.838 62.300 0.004 0.000 0.972 13 V CB 2.454 34.264 31.823 -0.021 0.000 1.065 13 V HN 0.557 nan 8.190 nan 0.000 0.431 14 S N 5.699 121.388 115.700 -0.018 0.000 2.617 14 S HA 0.666 5.135 4.470 -0.002 0.000 0.269 14 S C -0.339 174.234 174.600 -0.045 0.000 1.292 14 S CA -0.474 57.705 58.200 -0.034 0.000 1.010 14 S CB 1.083 64.265 63.200 -0.030 0.000 0.944 14 S HN 0.639 nan 8.310 nan 0.000 0.536 15 L N 1.945 123.136 121.223 -0.053 0.000 2.456 15 L HA 0.442 4.781 4.340 -0.002 0.000 0.272 15 L C 1.614 178.454 176.870 -0.051 0.000 1.189 15 L CA 1.177 55.985 54.840 -0.053 0.000 0.846 15 L CB -0.409 41.618 42.059 -0.054 0.000 1.111 15 L HN 1.008 nan 8.230 nan 0.000 0.475 16 G N 0.655 109.421 108.800 -0.056 0.000 2.358 16 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.224 16 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.224 16 G C 0.339 175.202 174.900 -0.061 0.000 1.073 16 G CA 0.075 45.142 45.100 -0.055 0.000 0.635 16 G HN 0.590 nan 8.290 nan 0.000 0.509 17 D N 0.785 121.149 120.400 -0.059 0.000 2.372 17 D HA 0.504 5.143 4.640 -0.002 0.000 0.243 17 D C 0.724 176.975 176.300 -0.081 0.000 1.297 17 D CA 0.178 54.142 54.000 -0.061 0.000 0.958 17 D CB 0.306 41.077 40.800 -0.049 0.000 1.114 17 D HN 0.466 nan 8.370 nan 0.000 0.496 18 Q N -0.675 119.077 119.800 -0.080 0.000 2.235 18 Q HA 0.646 4.985 4.340 -0.002 0.000 0.256 18 Q C -1.517 174.421 176.000 -0.103 0.000 0.951 18 Q CA -0.816 54.927 55.803 -0.100 0.000 0.890 18 Q CB 1.566 30.254 28.738 -0.084 0.000 1.279 18 Q HN 0.468 nan 8.270 nan 0.000 0.444 19 A N 1.696 124.435 122.820 -0.135 0.000 2.422 19 A HA 0.696 5.015 4.320 -0.002 0.000 0.302 19 A C -1.290 176.194 177.584 -0.166 0.000 1.041 19 A CA -0.588 51.365 52.037 -0.140 0.000 0.708 19 A CB 1.724 20.628 19.000 -0.161 0.000 1.257 19 A HN 0.690 nan 8.150 nan 0.000 0.414 20 S N 1.318 116.934 115.700 -0.140 0.000 2.538 20 S HA 0.814 5.282 4.470 -0.002 0.000 0.288 20 S C -0.820 173.701 174.600 -0.130 0.000 1.108 20 S CA -0.500 57.612 58.200 -0.147 0.000 0.971 20 S CB 0.954 64.096 63.200 -0.097 0.000 1.041 20 S HN 0.591 nan 8.310 nan 0.000 0.483 21 I N 2.147 122.613 120.570 -0.173 0.000 2.433 21 I HA 0.522 4.691 4.170 -0.002 0.000 0.292 21 I C 0.177 176.330 176.117 0.059 0.000 1.001 21 I CA -0.498 60.754 61.300 -0.079 0.000 1.119 21 I CB 2.137 40.045 38.000 -0.154 0.000 1.289 21 I HN 0.710 nan 8.210 nan 0.000 0.438 22 S N 4.485 120.283 115.700 0.163 0.000 2.681 22 S HA 0.690 5.159 4.470 -0.002 0.000 0.299 22 S C -1.139 173.670 174.600 0.348 0.000 1.113 22 S CA -0.411 57.935 58.200 0.245 0.000 1.013 22 S CB 1.598 64.878 63.200 0.135 0.000 1.076 22 S HN 0.782 nan 8.310 nan 0.000 0.534 23 c N 3.514 122.324 118.600 0.350 0.000 2.716 23 c HA 0.760 5.329 4.570 -0.002 0.000 0.366 23 c C -1.428 172.802 174.090 0.234 0.000 1.073 23 c CA -0.560 55.928 56.329 0.265 0.000 1.260 23 c CB 0.291 42.914 42.510 0.189 0.000 1.755 23 c HN 1.018 nan 8.230 nan 0.000 0.475 24 R N 2.861 123.453 120.500 0.154 0.000 2.664 24 R HA 0.816 5.155 4.340 -0.002 0.000 0.286 24 R C -0.265 176.103 176.300 0.113 0.000 0.967 24 R CA -0.128 56.044 56.100 0.120 0.000 0.933 24 R CB 1.973 32.316 30.300 0.071 0.000 1.146 24 R HN 0.906 nan 8.270 nan 0.000 0.468 25 S N -0.878 114.891 115.700 0.115 0.000 2.566 25 S HA 0.276 4.745 4.470 -0.002 0.000 0.298 25 S C 0.685 175.318 174.600 0.054 0.000 1.083 25 S CA -0.364 57.889 58.200 0.089 0.000 0.978 25 S CB 1.838 65.112 63.200 0.124 0.000 1.073 25 S HN 0.581 nan 8.310 nan 0.000 0.491 26 S N 1.438 117.154 115.700 0.026 0.000 2.399 26 S HA -0.095 4.373 4.470 -0.002 0.000 0.231 26 S C 1.364 175.960 174.600 -0.007 0.000 1.022 26 S CA 1.265 59.468 58.200 0.004 0.000 0.983 26 S CB -0.736 62.456 63.200 -0.015 0.000 0.803 26 S HN 1.505 nan 8.310 nan 0.000 0.480 27 S N 0.606 116.328 115.700 0.037 0.000 2.615 27 S HA 0.108 4.577 4.470 -0.002 0.000 0.277 27 S C 0.780 175.405 174.600 0.041 0.000 1.068 27 S CA 0.060 58.281 58.200 0.036 0.000 1.315 27 S CB -0.723 62.494 63.200 0.030 0.000 1.193 27 S HN 0.566 nan 8.310 nan 0.000 0.656 28 N N 1.966 120.702 118.700 0.060 0.000 2.313 28 N HA 0.352 5.091 4.740 -0.002 0.000 0.207 28 N C 1.341 176.880 175.510 0.049 0.000 1.141 28 N CA 0.798 53.886 53.050 0.062 0.000 0.830 28 N CB -0.049 38.491 38.487 0.088 0.000 1.008 28 N HN 0.731 nan 8.380 nan 0.000 0.481 29 G N -0.137 108.682 108.800 0.033 0.000 2.363 29 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.238 29 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.238 29 G C 0.012 174.893 174.900 -0.032 0.000 1.062 29 G CA 0.041 45.145 45.100 0.007 0.000 0.629 29 G HN 0.503 nan 8.290 nan 0.000 0.514 30 N N 1.022 119.680 118.700 -0.069 0.000 2.444 30 N HA 0.476 5.215 4.740 -0.002 0.000 0.255 30 N C -0.449 174.858 175.510 -0.338 0.000 1.255 30 N CA 0.727 53.616 53.050 -0.269 0.000 0.933 30 N CB 0.859 39.037 38.487 -0.514 0.000 1.143 30 N HN 0.197 nan 8.380 nan 0.000 0.453 31 T N 1.975 116.277 114.554 -0.420 0.000 2.833 31 T HA 0.259 4.608 4.350 -0.002 0.000 0.297 31 T C -0.471 173.946 174.700 -0.471 0.000 1.015 31 T CA -0.339 61.587 62.100 -0.290 0.000 0.963 31 T CB -0.142 68.671 68.868 -0.092 0.000 0.955 31 T HN 0.243 nan 8.240 nan 0.000 0.449 32 Y N 3.818 124.006 120.300 -0.188 0.000 2.767 32 Y HA 0.361 4.910 4.550 -0.002 0.000 0.354 32 Y C 0.325 175.793 175.900 -0.719 0.000 1.292 32 Y CA -0.855 57.069 58.100 -0.292 0.000 1.749 32 Y CB 0.137 38.538 38.460 -0.100 0.000 1.841 32 Y HN 0.318 nan 8.280 nan 0.000 0.454 33 L N 3.874 124.646 121.223 -0.752 0.000 2.307 33 L HA 0.523 4.862 4.340 -0.002 0.000 0.284 33 L C -0.946 175.368 176.870 -0.927 0.000 1.023 33 L CA -0.256 54.027 54.840 -0.928 0.000 0.810 33 L CB 0.757 42.105 42.059 -1.184 0.000 1.231 33 L HN 0.427 nan 8.230 nan 0.000 0.423 34 H N 3.074 121.918 119.070 -0.377 0.000 2.855 34 H HA 0.453 5.008 4.556 -0.002 0.000 0.363 34 H C -1.579 173.486 175.328 -0.439 0.000 1.185 34 H CA -0.512 55.375 56.048 -0.268 0.000 1.174 34 H CB 1.468 31.143 29.762 -0.144 0.000 1.857 34 H HN 0.626 nan 8.280 nan 0.000 0.565 35 W N 0.522 121.803 121.300 -0.031 0.000 2.957 35 W HA 0.452 5.111 4.660 -0.002 0.000 0.336 35 W C -1.223 175.189 176.519 -0.178 0.000 1.087 35 W CA -0.467 56.891 57.345 0.021 0.000 1.235 35 W CB 1.298 30.790 29.460 0.053 0.000 1.399 35 W HN 0.362 nan 8.180 nan 0.000 0.480 36 Y N 2.392 122.949 120.300 0.428 0.000 2.602 36 Y HA 0.723 5.272 4.550 -0.002 0.000 0.342 36 Y C -0.707 175.307 175.900 0.189 0.000 1.029 36 Y CA -1.412 56.839 58.100 0.252 0.000 1.080 36 Y CB 1.851 40.461 38.460 0.250 0.000 1.284 36 Y HN 0.184 nan 8.280 nan 0.000 0.485 37 L N 2.200 123.523 121.223 0.166 0.000 2.410 37 L HA 0.539 4.877 4.340 -0.002 0.000 0.270 37 L C -1.256 175.607 176.870 -0.013 0.000 0.983 37 L CA -0.646 54.094 54.840 -0.166 0.000 0.822 37 L CB 2.054 43.894 42.059 -0.365 0.000 1.285 37 L HN 0.734 nan 8.230 nan 0.000 0.409 38 Q N 4.223 124.021 119.800 -0.004 0.000 2.327 38 Q HA 0.454 4.793 4.340 -0.002 0.000 0.270 38 Q C -1.291 174.712 176.000 0.005 0.000 1.022 38 Q CA -0.653 55.186 55.803 0.060 0.000 0.773 38 Q CB 1.317 30.171 28.738 0.192 0.000 1.251 38 Q HN 0.666 nan 8.270 nan 0.000 0.457 39 K N 4.681 125.079 120.400 -0.004 0.000 2.174 39 K HA 0.378 4.697 4.320 -0.002 0.000 0.275 39 K C -2.313 174.297 176.600 0.016 0.000 1.015 39 K CA -1.891 54.396 56.287 -0.000 0.000 0.933 39 K CB 0.877 33.377 32.500 0.001 0.000 1.025 39 K HN 0.508 nan 8.250 nan 0.000 0.463 40 P HA -0.174 nan 4.420 nan 0.000 0.259 40 P C 0.517 177.829 177.300 0.019 0.000 1.163 40 P CA 1.040 64.157 63.100 0.028 0.000 0.760 40 P CB 0.222 31.941 31.700 0.032 0.000 0.762 41 G N 1.881 110.690 108.800 0.016 0.000 2.153 41 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.252 41 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.252 41 G C -0.044 174.856 174.900 0.001 0.000 0.994 41 G CA 0.163 45.268 45.100 0.008 0.000 0.698 41 G HN 0.633 nan 8.290 nan 0.000 0.521 42 Q N -0.539 119.261 119.800 0.000 0.000 2.528 42 Q HA 0.681 5.019 4.340 -0.002 0.000 0.289 42 Q C 0.221 176.210 176.000 -0.017 0.000 1.091 42 Q CA -0.252 55.547 55.803 -0.006 0.000 0.797 42 Q CB 1.776 30.515 28.738 0.002 0.000 1.466 42 Q HN 0.469 nan 8.270 nan 0.000 0.436 43 S N 0.143 115.827 115.700 -0.027 0.000 2.617 43 S HA 0.544 5.012 4.470 -0.002 0.000 0.269 43 S C -2.433 172.146 174.600 -0.036 0.000 1.292 43 S CA -1.231 56.938 58.200 -0.053 0.000 1.010 43 S CB 0.400 63.564 63.200 -0.059 0.000 0.944 43 S HN 0.279 nan 8.310 nan 0.000 0.536 44 P HA 0.367 nan 4.420 nan 0.000 0.269 44 P C -0.648 176.701 177.300 0.082 0.000 1.215 44 P CA -0.041 63.062 63.100 0.005 0.000 0.780 44 P CB 0.174 31.775 31.700 -0.165 0.000 0.898 45 K N 1.971 122.466 120.400 0.158 0.000 2.397 45 K HA 0.460 4.779 4.320 -0.002 0.000 0.253 45 K C -1.002 175.620 176.600 0.037 0.000 0.932 45 K CA -0.877 55.448 56.287 0.063 0.000 0.795 45 K CB 1.030 33.526 32.500 -0.006 0.000 1.159 45 K HN 0.512 nan 8.250 nan 0.000 0.424 46 L N 2.735 123.808 121.223 -0.251 0.000 2.410 46 L HA 0.305 4.644 4.340 -0.002 0.000 0.273 46 L C 0.430 177.079 176.870 -0.370 0.000 1.152 46 L CA -0.320 54.173 54.840 -0.577 0.000 0.855 46 L CB 0.681 42.239 42.059 -0.836 0.000 1.129 46 L HN 0.780 nan 8.230 nan 0.000 0.463 47 L N 5.220 126.304 121.223 -0.232 0.000 2.546 47 L HA 0.373 4.711 4.340 -0.002 0.000 0.182 47 L C 0.187 177.061 176.870 0.007 0.000 1.167 47 L CA 0.632 55.386 54.840 -0.143 0.000 0.845 47 L CB -0.508 41.398 42.059 -0.255 0.000 1.134 47 L HN 0.435 nan 8.230 nan 0.000 0.500 48 I N -0.518 120.091 120.570 0.065 0.000 2.441 48 I HA 0.302 4.471 4.170 -0.002 0.000 0.295 48 I C -0.843 175.390 176.117 0.194 0.000 0.994 48 I CA -0.817 60.560 61.300 0.129 0.000 1.144 48 I CB 1.528 39.649 38.000 0.201 0.000 1.314 48 I HN 0.152 nan 8.210 nan 0.000 0.445 49 Y N 2.648 123.032 120.300 0.140 0.000 2.499 49 Y HA 0.663 5.212 4.550 -0.002 0.000 0.347 49 Y C 0.019 176.043 175.900 0.206 0.000 0.987 49 Y CA -2.091 56.153 58.100 0.239 0.000 1.044 49 Y CB 1.209 39.723 38.460 0.090 0.000 1.245 49 Y HN 0.537 nan 8.280 nan 0.000 0.461 50 K N 3.019 123.602 120.400 0.305 0.000 3.244 50 K HA -0.211 4.107 4.320 -0.002 0.000 0.270 50 K C 0.240 176.777 176.600 -0.105 0.000 1.016 50 K CA 0.839 57.120 56.287 -0.009 0.000 0.754 50 K CB -1.458 31.057 32.500 0.025 0.000 1.326 50 K HN 0.886 nan 8.250 nan 0.000 0.465 51 V N -3.458 116.396 119.914 -0.100 0.000 0.481 51 V HA -0.474 3.645 4.120 -0.002 0.000 0.092 51 V C 1.246 177.386 176.094 0.075 0.000 2.400 51 V CA 2.576 64.876 62.300 0.000 0.000 3.646 51 V CB -1.433 30.407 31.823 0.029 0.000 0.927 51 V HN 0.886 nan 8.190 nan 0.000 0.973 52 S N -1.373 114.314 115.700 -0.022 0.000 2.787 52 S HA 0.259 4.728 4.470 -0.002 0.000 0.255 52 S C 0.168 174.702 174.600 -0.110 0.000 1.051 52 S CA 0.037 58.220 58.200 -0.029 0.000 1.124 52 S CB 0.134 63.329 63.200 -0.008 0.000 1.104 52 S HN 0.714 nan 8.310 nan 0.000 0.623 53 N N 2.415 120.947 118.700 -0.280 0.000 2.514 53 N HA 0.283 5.022 4.740 -0.002 0.000 0.277 53 N C -0.577 174.739 175.510 -0.323 0.000 1.126 53 N CA -0.176 52.632 53.050 -0.404 0.000 0.978 53 N CB 0.944 38.921 38.487 -0.850 0.000 1.106 53 N HN 0.298 nan 8.380 nan 0.000 0.461 54 R N 0.978 121.422 120.500 -0.094 0.000 2.404 54 R HA 0.258 4.597 4.340 -0.002 0.000 0.291 54 R C -0.061 176.376 176.300 0.229 0.000 1.025 54 R CA -0.575 55.563 56.100 0.064 0.000 0.991 54 R CB 0.865 31.209 30.300 0.073 0.000 1.053 54 R HN 0.453 nan 8.270 nan 0.000 0.479 55 F N 0.672 120.700 119.950 0.130 0.000 2.399 55 F HA 0.122 4.648 4.527 -0.002 0.000 0.313 55 F C 0.273 176.124 175.800 0.085 0.000 1.202 55 F CA -0.078 58.021 58.000 0.164 0.000 1.192 55 F CB 0.959 40.012 39.000 0.089 0.000 1.256 55 F HN 0.401 nan 8.300 nan 0.000 0.558 56 S N 2.156 117.450 115.700 -0.677 0.000 2.626 56 S HA 0.312 4.781 4.470 -0.002 0.000 0.303 56 S C 0.974 175.488 174.600 -0.143 0.000 1.256 56 S CA 0.732 58.674 58.200 -0.431 0.000 1.069 56 S CB -0.209 62.623 63.200 -0.613 0.000 0.807 56 S HN 1.344 nan 8.310 nan 0.000 0.500 57 G N 1.861 110.633 108.800 -0.047 0.000 2.212 57 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.266 57 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.266 57 G C 0.195 175.139 174.900 0.073 0.000 0.978 57 G CA 0.096 45.208 45.100 0.020 0.000 0.632 57 G HN 0.778 nan 8.290 nan 0.000 0.537 58 V N 3.955 123.928 119.914 0.099 0.000 2.521 58 V HA 0.378 4.497 4.120 -0.002 0.000 0.286 58 V C -0.641 175.540 176.094 0.145 0.000 1.034 58 V CA -0.800 61.570 62.300 0.116 0.000 1.045 58 V CB 1.002 32.874 31.823 0.082 0.000 0.974 58 V HN 0.347 nan 8.190 nan 0.000 0.480 59 P HA 0.134 nan 4.420 nan 0.000 0.274 59 P C 0.029 177.451 177.300 0.204 0.000 1.237 59 P CA -0.292 62.919 63.100 0.185 0.000 0.793 59 P CB 0.793 32.601 31.700 0.181 0.000 0.977 60 D N 1.526 121.990 120.400 0.107 0.000 2.392 60 D HA -0.143 4.495 4.640 -0.002 0.000 0.228 60 D C 1.239 177.557 176.300 0.030 0.000 1.003 60 D CA 0.769 54.813 54.000 0.074 0.000 0.917 60 D CB -0.390 40.431 40.800 0.035 0.000 0.890 60 D HN 0.331 nan 8.370 nan 0.000 0.532 61 R N -0.683 119.808 120.500 -0.016 0.000 2.189 61 R HA 0.025 4.364 4.340 -0.002 0.000 0.223 61 R C 0.045 176.195 176.300 -0.251 0.000 1.092 61 R CA 0.387 56.378 56.100 -0.181 0.000 0.989 61 R CB -0.284 29.814 30.300 -0.338 0.000 0.876 61 R HN 0.196 nan 8.270 nan 0.000 0.457 62 F N 1.295 121.225 119.950 -0.033 0.000 2.391 62 F HA 0.182 4.708 4.527 -0.002 0.000 0.359 62 F C 0.529 176.291 175.800 -0.064 0.000 1.122 62 F CA -0.541 57.424 58.000 -0.057 0.000 1.120 62 F CB 1.393 40.382 39.000 -0.019 0.000 1.142 62 F HN -0.120 nan 8.300 nan 0.000 0.483 63 S N 1.675 117.419 115.700 0.074 0.000 2.570 63 S HA 0.958 5.426 4.470 -0.002 0.000 0.286 63 S C -0.543 174.037 174.600 -0.034 0.000 1.099 63 S CA -0.870 57.342 58.200 0.020 0.000 0.913 63 S CB 1.932 65.128 63.200 -0.006 0.000 1.085 63 S HN 0.830 nan 8.310 nan 0.000 0.480 64 G N 0.337 109.133 108.800 -0.007 0.000 2.519 64 G HA2 0.740 4.699 3.960 -0.002 0.000 0.307 64 G HA3 0.740 4.699 3.960 -0.002 0.000 0.307 64 G C -0.841 174.112 174.900 0.089 0.000 1.266 64 G CA -0.633 44.477 45.100 0.016 0.000 0.970 64 G HN 1.526 nan 8.290 nan 0.000 0.481 65 S N -0.869 114.928 115.700 0.163 0.000 2.625 65 S HA 0.968 5.437 4.470 -0.002 0.000 0.271 65 S C -0.161 174.613 174.600 0.290 0.000 1.161 65 S CA -0.155 58.146 58.200 0.169 0.000 0.820 65 S CB 1.783 65.028 63.200 0.076 0.000 1.137 65 S HN 2.499 nan 8.310 nan 0.000 0.470 66 G N -0.261 108.660 108.800 0.202 0.000 2.369 66 G HA2 0.482 4.441 3.960 -0.002 0.000 0.295 66 G HA3 0.482 4.441 3.960 -0.002 0.000 0.295 66 G C -1.047 173.806 174.900 -0.077 0.000 1.298 66 G CA 0.000 45.118 45.100 0.029 0.000 0.940 66 G HN 1.803 nan 8.290 nan 0.000 0.536 67 S N -1.469 113.894 115.700 -0.563 0.000 2.556 67 S HA 0.689 5.158 4.470 -0.002 0.000 0.280 67 S C 1.086 175.447 174.600 -0.398 0.000 1.141 67 S CA 1.209 59.246 58.200 -0.272 0.000 0.883 67 S CB 0.931 64.058 63.200 -0.122 0.000 1.103 67 S HN 2.909 nan 8.310 nan 0.000 0.453 68 G N 3.350 112.115 108.800 -0.059 0.000 4.230 68 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.340 68 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.340 68 G C 1.044 175.971 174.900 0.044 0.000 1.315 68 G CA 2.028 47.132 45.100 0.007 0.000 1.033 68 G HN 2.006 nan 8.290 nan 0.000 0.741 69 T N -2.956 111.519 114.554 -0.133 0.000 2.958 69 T HA 0.377 4.726 4.350 -0.002 0.000 0.256 69 T C 0.267 174.859 174.700 -0.181 0.000 0.983 69 T CA 0.918 63.005 62.100 -0.022 0.000 0.924 69 T CB 0.769 69.639 68.868 0.004 0.000 1.136 69 T HN 0.471 nan 8.240 nan 0.000 0.506 70 D N 0.803 120.884 120.400 -0.532 0.000 2.192 70 D HA 0.590 5.229 4.640 -0.002 0.000 0.246 70 D C -1.430 174.339 176.300 -0.885 0.000 1.042 70 D CA -0.170 53.565 54.000 -0.441 0.000 0.847 70 D CB 1.592 42.251 40.800 -0.236 0.000 1.186 70 D HN 0.208 nan 8.370 nan 0.000 0.461 71 F N -0.064 119.957 119.950 0.118 0.000 2.619 71 F HA 0.304 4.830 4.527 -0.002 0.000 0.308 71 F C 0.134 176.112 175.800 0.297 0.000 1.097 71 F CA -0.647 57.474 58.000 0.201 0.000 0.953 71 F CB 2.291 41.428 39.000 0.228 0.000 1.287 71 F HN -0.055 nan 8.300 nan 0.000 0.446 72 T N 2.976 117.783 114.554 0.422 0.000 2.876 72 T HA 0.652 5.000 4.350 -0.002 0.000 0.289 72 T C -1.641 173.049 174.700 -0.015 0.000 1.014 72 T CA -0.540 61.678 62.100 0.197 0.000 0.986 72 T CB 1.988 70.896 68.868 0.067 0.000 1.021 72 T HN 0.502 nan 8.240 nan 0.000 0.458 73 L N 2.805 123.781 121.223 -0.412 0.000 2.333 73 L HA 0.686 5.025 4.340 -0.002 0.000 0.280 73 L C -0.926 175.697 176.870 -0.412 0.000 1.004 73 L CA -0.259 54.122 54.840 -0.766 0.000 0.820 73 L CB 1.006 42.062 42.059 -1.671 0.000 1.247 73 L HN 0.505 nan 8.230 nan 0.000 0.416 74 K N 6.166 126.406 120.400 -0.268 0.000 2.316 74 K HA 0.625 4.944 4.320 -0.002 0.000 0.251 74 K C -1.329 175.144 176.600 -0.211 0.000 0.934 74 K CA -0.614 55.550 56.287 -0.205 0.000 0.802 74 K CB 2.405 34.821 32.500 -0.139 0.000 1.171 74 K HN 0.542 nan 8.250 nan 0.000 0.426 75 I N 2.533 122.945 120.570 -0.264 0.000 2.437 75 I HA 0.032 4.201 4.170 -0.002 0.000 0.279 75 I C 1.379 177.334 176.117 -0.271 0.000 1.028 75 I CA -0.411 60.657 61.300 -0.386 0.000 1.142 75 I CB 1.606 39.343 38.000 -0.438 0.000 1.266 75 I HN 0.768 nan 8.210 nan 0.000 0.461 76 S N 5.881 121.438 115.700 -0.239 0.000 2.374 76 S HA -0.177 4.292 4.470 -0.002 0.000 0.227 76 S C 0.831 175.343 174.600 -0.147 0.000 1.037 76 S CA 0.853 58.957 58.200 -0.161 0.000 1.024 76 S CB -0.174 62.949 63.200 -0.130 0.000 0.861 76 S HN 0.819 nan 8.310 nan 0.000 0.456 77 R N -0.101 120.293 120.500 -0.177 0.000 2.585 77 R HA 0.604 4.943 4.340 -0.002 0.000 0.288 77 R C -1.843 174.361 176.300 -0.159 0.000 1.194 77 R CA -0.758 55.259 56.100 -0.139 0.000 1.006 77 R CB 1.050 31.288 30.300 -0.103 0.000 1.229 77 R HN 0.014 nan 8.270 nan 0.000 0.412 78 V N 2.632 122.465 119.914 -0.136 0.000 2.521 78 V HA 0.090 4.209 4.120 -0.002 0.000 0.286 78 V C 0.580 176.629 176.094 -0.075 0.000 1.034 78 V CA 0.112 62.342 62.300 -0.117 0.000 1.045 78 V CB 0.875 32.645 31.823 -0.089 0.000 0.974 78 V HN 0.723 nan 8.190 nan 0.000 0.480 79 E N 2.808 122.974 120.200 -0.056 0.000 2.254 79 E HA 0.654 5.003 4.350 -0.002 0.000 0.261 79 E C 0.874 177.470 176.600 -0.006 0.000 1.051 79 E CA 0.040 56.425 56.400 -0.025 0.000 0.902 79 E CB 1.425 31.122 29.700 -0.004 0.000 1.168 79 E HN 0.654 nan 8.360 nan 0.000 0.423 80 A N 1.138 123.953 122.820 -0.008 0.000 2.206 80 A HA 0.025 4.344 4.320 -0.002 0.000 0.211 80 A C 1.633 179.224 177.584 0.012 0.000 1.158 80 A CA 1.330 53.361 52.037 -0.011 0.000 0.761 80 A CB -0.666 18.316 19.000 -0.030 0.000 0.801 80 A HN 0.629 nan 8.150 nan 0.000 0.473 81 E N -0.027 120.194 120.200 0.035 0.000 2.474 81 E HA 0.005 4.353 4.350 -0.002 0.000 0.194 81 E C 1.047 177.707 176.600 0.101 0.000 1.041 81 E CA 0.643 57.077 56.400 0.056 0.000 0.874 81 E CB -0.461 29.275 29.700 0.060 0.000 0.914 81 E HN 0.549 nan 8.360 nan 0.000 0.498 82 D N 0.243 120.720 120.400 0.129 0.000 2.347 82 D HA 0.001 4.640 4.640 -0.002 0.000 0.215 82 D C 1.342 177.788 176.300 0.243 0.000 0.976 82 D CA 0.123 54.264 54.000 0.236 0.000 0.884 82 D CB -0.344 40.590 40.800 0.222 0.000 0.915 82 D HN 0.662 nan 8.370 nan 0.000 0.526 83 L N -1.037 120.270 121.223 0.141 0.000 2.490 83 L HA 0.503 4.842 4.340 -0.002 0.000 0.274 83 L C 0.525 177.449 176.870 0.089 0.000 1.201 83 L CA 0.096 55.013 54.840 0.128 0.000 0.869 83 L CB 0.441 42.540 42.059 0.067 0.000 1.123 83 L HN 0.064 nan 8.230 nan 0.000 0.484 84 G N 2.596 111.450 108.800 0.091 0.000 2.333 84 G HA2 0.345 4.304 3.960 -0.002 0.000 0.288 84 G HA3 0.345 4.304 3.960 -0.002 0.000 0.288 84 G C -1.651 173.239 174.900 -0.016 0.000 1.286 84 G CA -0.444 44.650 45.100 -0.010 0.000 0.865 84 G HN 0.579 nan 8.290 nan 0.000 0.506 85 V N 0.315 120.157 119.914 -0.119 0.000 2.581 85 V HA 0.667 4.786 4.120 -0.002 0.000 0.303 85 V C -1.133 174.753 176.094 -0.347 0.000 1.041 85 V CA -0.582 61.616 62.300 -0.169 0.000 0.907 85 V CB 1.398 33.090 31.823 -0.217 0.000 0.994 85 V HN 0.582 nan 8.190 nan 0.000 0.442 86 Y N 3.731 123.889 120.300 -0.236 0.000 2.352 86 Y HA 0.692 5.241 4.550 -0.002 0.000 0.339 86 Y C -0.421 175.388 175.900 -0.152 0.000 0.992 86 Y CA -0.673 57.410 58.100 -0.028 0.000 1.100 86 Y CB 1.635 40.170 38.460 0.124 0.000 1.192 86 Y HN 0.481 nan 8.280 nan 0.000 0.458 87 F N 1.998 122.228 119.950 0.467 0.000 2.532 87 F HA 0.609 5.135 4.527 -0.002 0.000 0.321 87 F C -0.149 175.846 175.800 0.325 0.000 1.089 87 F CA -1.242 56.981 58.000 0.373 0.000 0.926 87 F CB 1.292 40.485 39.000 0.322 0.000 1.168 87 F HN 0.521 nan 8.300 nan 0.000 0.459 88 c N 0.420 119.135 118.600 0.191 0.000 2.391 88 c HA 0.914 5.482 4.570 -0.002 0.000 0.339 88 c C -0.032 173.968 174.090 -0.149 0.000 1.205 88 c CA -0.813 55.266 56.329 -0.417 0.000 1.937 88 c CB 0.796 42.711 42.510 -0.993 0.000 2.341 88 c HN 0.872 nan 8.230 nan 0.000 0.516 89 S N 1.271 116.811 115.700 -0.266 0.000 2.588 89 S HA 0.788 5.257 4.470 -0.002 0.000 0.275 89 S C -1.368 173.020 174.600 -0.353 0.000 1.130 89 S CA -0.395 57.601 58.200 -0.340 0.000 0.855 89 S CB 1.862 64.789 63.200 -0.454 0.000 1.116 89 S HN 1.140 nan 8.310 nan 0.000 0.472 90 Q N 0.899 120.504 119.800 -0.326 0.000 2.375 90 Q HA 0.735 5.074 4.340 -0.002 0.000 0.271 90 Q C -0.556 175.363 176.000 -0.135 0.000 1.074 90 Q CA -0.622 55.035 55.803 -0.244 0.000 0.808 90 Q CB 1.731 30.375 28.738 -0.157 0.000 1.327 90 Q HN 0.546 nan 8.270 nan 0.000 0.441 91 S N 0.036 115.707 115.700 -0.048 0.000 2.952 91 S HA 0.169 4.638 4.470 -0.002 0.000 0.251 91 S C 0.380 174.900 174.600 -0.133 0.000 1.021 91 S CA -0.026 58.150 58.200 -0.040 0.000 1.067 91 S CB 0.260 63.484 63.200 0.040 0.000 1.002 91 S HN 0.602 nan 8.310 nan 0.000 0.574 92 T N 2.133 116.630 114.554 -0.095 0.000 2.770 92 T HA 0.056 4.405 4.350 -0.002 0.000 0.263 92 T C 0.324 174.817 174.700 -0.345 0.000 1.039 92 T CA 1.035 63.020 62.100 -0.192 0.000 1.142 92 T CB -0.216 68.505 68.868 -0.245 0.000 0.868 92 T HN 0.571 nan 8.240 nan 0.000 0.435 93 H N 0.226 119.279 119.070 -0.029 0.000 2.472 93 H HA 0.516 5.071 4.556 -0.002 0.000 0.338 93 H C -0.697 174.606 175.328 -0.041 0.000 1.133 93 H CA -0.593 55.438 56.048 -0.028 0.000 1.216 93 H CB 1.344 31.098 29.762 -0.015 0.000 1.497 93 H HN -0.014 nan 8.280 nan 0.000 0.500 94 V N 5.551 125.517 119.914 0.087 0.000 2.439 94 V HA 0.166 4.284 4.120 -0.002 0.000 0.282 94 V C -1.467 174.655 176.094 0.046 0.000 1.039 94 V CA -1.244 61.077 62.300 0.035 0.000 0.913 94 V CB 1.301 33.130 31.823 0.010 0.000 0.983 94 V HN 0.692 nan 8.190 nan 0.000 0.460 95 P HA 0.293 nan 4.420 nan 0.000 0.276 95 P C -0.425 176.885 177.300 0.018 0.000 1.244 95 P CA -0.797 62.315 63.100 0.021 0.000 0.801 95 P CB 1.018 32.730 31.700 0.021 0.000 1.006 96 R N 0.599 121.099 120.500 0.000 0.000 2.643 96 R HA 0.305 4.644 4.340 -0.002 0.000 0.270 96 R C -0.568 175.706 176.300 -0.043 0.000 1.061 96 R CA 0.397 56.467 56.100 -0.051 0.000 1.107 96 R CB 0.095 30.357 30.300 -0.064 0.000 0.999 96 R HN 0.516 nan 8.270 nan 0.000 0.460 97 T N 3.761 118.226 114.554 -0.149 0.000 2.909 97 T HA 0.464 4.813 4.350 -0.002 0.000 0.299 97 T C -1.200 173.357 174.700 -0.238 0.000 1.073 97 T CA -0.481 61.583 62.100 -0.060 0.000 0.999 97 T CB 0.885 69.747 68.868 -0.010 0.000 1.098 97 T HN 0.331 nan 8.240 nan 0.000 0.477 98 F N 0.560 120.494 119.950 -0.026 0.000 2.523 98 F HA 0.726 5.251 4.527 -0.002 0.000 0.329 98 F C 1.150 176.986 175.800 0.060 0.000 1.061 98 F CA -0.724 57.270 58.000 -0.010 0.000 0.967 98 F CB 1.116 40.047 39.000 -0.115 0.000 1.218 98 F HN 0.741 nan 8.300 nan 0.000 0.480 99 G N -0.229 108.768 108.800 0.329 0.000 2.563 99 G HA2 0.408 4.367 3.960 -0.002 0.000 0.283 99 G HA3 0.408 4.367 3.960 -0.002 0.000 0.283 99 G C 0.874 176.011 174.900 0.395 0.000 1.309 99 G CA -0.268 44.999 45.100 0.278 0.000 1.022 99 G HN 0.899 nan 8.290 nan 0.000 0.501 100 G N -1.795 107.178 108.800 0.288 0.000 2.880 100 G HA2 0.492 4.451 3.960 -0.002 0.000 0.209 100 G HA3 0.492 4.451 3.960 -0.002 0.000 0.209 100 G C 0.909 175.964 174.900 0.259 0.000 1.157 100 G CA 0.931 46.200 45.100 0.281 0.000 0.779 100 G HN 1.947 nan 8.290 nan 0.000 0.539 101 G N -1.649 107.201 108.800 0.084 0.000 2.663 101 G HA2 0.207 4.166 3.960 -0.002 0.000 0.686 101 G HA3 0.207 4.166 3.960 -0.002 0.000 0.686 101 G C -0.658 174.165 174.900 -0.127 0.000 1.246 101 G CA -0.369 44.477 45.100 -0.422 0.000 0.795 101 G HN 0.676 nan 8.290 nan 0.000 0.627 102 T N 1.507 115.995 114.554 -0.111 0.000 3.011 102 T HA 0.489 4.838 4.350 -0.002 0.000 0.303 102 T C -0.072 174.663 174.700 0.058 0.000 0.997 102 T CA -0.678 61.436 62.100 0.024 0.000 1.007 102 T CB 1.703 70.621 68.868 0.083 0.000 1.017 102 T HN 0.711 nan 8.240 nan 0.000 0.443 103 K N 3.850 124.280 120.400 0.050 0.000 2.276 103 K HA 0.346 4.665 4.320 -0.002 0.000 0.285 103 K C -0.481 176.186 176.600 0.111 0.000 1.062 103 K CA -0.756 55.579 56.287 0.080 0.000 0.918 103 K CB 0.579 33.113 32.500 0.056 0.000 1.055 103 K HN 0.394 nan 8.250 nan 0.000 0.477 104 L N 5.107 126.432 121.223 0.171 0.000 2.278 104 L HA 0.225 4.564 4.340 -0.002 0.000 0.287 104 L C -0.671 176.270 176.870 0.117 0.000 1.072 104 L CA 0.330 55.256 54.840 0.144 0.000 0.819 104 L CB 0.711 42.914 42.059 0.241 0.000 1.176 104 L HN 0.767 nan 8.230 nan 0.000 0.435 105 E N 5.408 125.667 120.200 0.098 0.000 2.145 105 E HA 0.379 4.728 4.350 -0.002 0.000 0.270 105 E C -0.540 176.122 176.600 0.102 0.000 0.906 105 E CA -0.767 55.705 56.400 0.119 0.000 0.761 105 E CB 2.326 32.114 29.700 0.148 0.000 1.116 105 E HN 0.417 nan 8.360 nan 0.000 0.408 106 I N 3.209 123.828 120.570 0.082 0.000 2.416 106 I HA 0.098 4.267 4.170 -0.002 0.000 0.288 106 I C 0.384 176.524 176.117 0.038 0.000 1.051 106 I CA -0.103 61.213 61.300 0.027 0.000 1.375 106 I CB 0.307 38.285 38.000 -0.035 0.000 1.407 106 I HN 0.350 nan 8.210 nan 0.000 0.516 107 K N 7.300 127.705 120.400 0.009 0.000 2.234 107 K HA 0.503 4.821 4.320 -0.002 0.000 0.277 107 K C -0.106 176.377 176.600 -0.194 0.000 1.038 107 K CA -0.608 55.683 56.287 0.007 0.000 0.888 107 K CB 1.792 34.336 32.500 0.073 0.000 1.091 107 K HN 0.613 nan 8.250 nan 0.000 0.467 108 R N 0.553 120.740 120.500 -0.521 0.000 3.003 108 R HA 0.663 5.002 4.340 -0.002 0.000 0.251 108 R C -1.014 175.076 176.300 -0.350 0.000 1.265 108 R CA -0.930 54.908 56.100 -0.437 0.000 1.026 108 R CB 0.213 30.215 30.300 -0.497 0.000 1.307 108 R HN 0.422 nan 8.270 nan 0.000 0.475 109 A N 0.702 123.413 122.820 -0.180 0.000 2.407 109 A HA 0.288 4.607 4.320 -0.002 0.000 0.248 109 A C -0.705 176.938 177.584 0.097 0.000 1.082 109 A CA -0.401 51.625 52.037 -0.019 0.000 0.785 109 A CB -0.189 18.810 19.000 -0.002 0.000 1.020 109 A HN 0.656 nan 8.150 nan 0.000 0.489 110 D N 0.563 121.084 120.400 0.201 0.000 2.472 110 D HA 0.407 5.045 4.640 -0.002 0.000 0.237 110 D C 0.156 176.609 176.300 0.256 0.000 1.141 110 D CA 1.560 55.738 54.000 0.296 0.000 0.875 110 D CB 0.782 41.695 40.800 0.188 0.000 1.192 110 D HN 0.758 nan 8.370 nan 0.000 0.450 111 A N 1.045 124.079 122.820 0.357 0.000 2.455 111 A HA 0.696 5.014 4.320 -0.002 0.000 0.300 111 A C -0.583 177.208 177.584 0.345 0.000 1.040 111 A CA -0.687 51.525 52.037 0.292 0.000 0.697 111 A CB 1.572 20.729 19.000 0.261 0.000 1.265 111 A HN 0.541 nan 8.150 nan 0.000 0.407 112 A N 3.346 126.306 122.820 0.232 0.000 2.354 112 A HA 0.757 5.076 4.320 -0.002 0.000 0.269 112 A C -2.390 175.273 177.584 0.132 0.000 1.109 112 A CA -1.402 50.743 52.037 0.180 0.000 0.800 112 A CB -0.139 18.932 19.000 0.118 0.000 1.045 112 A HN 0.579 nan 8.150 nan 0.000 0.489 113 P HA 0.259 nan 4.420 nan 0.000 0.284 113 P C -0.467 176.848 177.300 0.025 0.000 1.253 113 P CA -0.025 63.102 63.100 0.045 0.000 0.800 113 P CB 1.081 32.619 31.700 -0.270 0.000 0.961 114 T N -0.205 114.390 114.554 0.069 0.000 2.733 114 T HA 0.401 4.750 4.350 -0.002 0.000 0.294 114 T C 0.259 174.983 174.700 0.040 0.000 0.956 114 T CA -0.643 61.482 62.100 0.043 0.000 0.987 114 T CB 0.253 69.154 68.868 0.056 0.000 0.920 114 T HN 0.110 nan 8.240 nan 0.000 0.470 115 V N 3.273 123.184 119.914 -0.005 0.000 2.567 115 V HA 0.607 4.726 4.120 -0.002 0.000 0.289 115 V C 0.315 176.387 176.094 -0.038 0.000 1.049 115 V CA -0.626 61.659 62.300 -0.025 0.000 0.969 115 V CB 1.575 33.343 31.823 -0.093 0.000 0.995 115 V HN 1.070 nan 8.190 nan 0.000 0.471 116 S N 4.057 119.728 115.700 -0.047 0.000 2.571 116 S HA 0.646 5.115 4.470 -0.002 0.000 0.284 116 S C -0.717 173.599 174.600 -0.473 0.000 1.128 116 S CA -0.380 57.680 58.200 -0.234 0.000 0.970 116 S CB 1.713 64.837 63.200 -0.127 0.000 1.039 116 S HN 0.653 nan 8.310 nan 0.000 0.485 117 I N 3.165 123.388 120.570 -0.578 0.000 2.441 117 I HA 0.613 4.782 4.170 -0.002 0.000 0.295 117 I C -1.820 173.869 176.117 -0.713 0.000 0.994 117 I CA -0.978 60.063 61.300 -0.432 0.000 1.144 117 I CB 0.834 38.814 38.000 -0.033 0.000 1.314 117 I HN 0.524 nan 8.210 nan 0.000 0.445 118 F N 7.229 127.112 119.950 -0.111 0.000 2.518 118 F HA 0.564 5.090 4.527 -0.002 0.000 0.323 118 F C -2.336 173.243 175.800 -0.370 0.000 1.129 118 F CA -2.320 55.534 58.000 -0.244 0.000 0.920 118 F CB 1.315 40.184 39.000 -0.218 0.000 1.160 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.332 nan 4.420 nan 0.000 0.278 119 P C -2.627 174.501 177.300 -0.285 0.000 1.258 119 P CA -1.534 61.210 63.100 -0.594 0.000 0.811 119 P CB 0.266 31.502 31.700 -0.774 0.000 1.063 120 P HA 0.032 nan 4.420 nan 0.000 0.267 120 P C -0.195 176.977 177.300 -0.213 0.000 1.200 120 P CA 0.255 63.146 63.100 -0.348 0.000 0.772 120 P CB 0.144 31.466 31.700 -0.629 0.000 0.855 121 S N 0.617 116.220 115.700 -0.161 0.000 2.584 121 S HA 0.140 4.609 4.470 -0.002 0.000 0.273 121 S C 1.365 175.915 174.600 -0.083 0.000 1.311 121 S CA -0.029 58.108 58.200 -0.105 0.000 1.034 121 S CB 0.660 63.806 63.200 -0.092 0.000 0.939 121 S HN 0.442 nan 8.310 nan 0.000 0.513 122 S N 1.233 116.903 115.700 -0.049 0.000 2.380 122 S HA -0.282 4.187 4.470 -0.002 0.000 0.229 122 S C 1.584 176.164 174.600 -0.033 0.000 1.043 122 S CA 1.461 59.645 58.200 -0.027 0.000 1.038 122 S CB -0.904 62.288 63.200 -0.012 0.000 0.872 122 S HN 0.900 nan 8.310 nan 0.000 0.456 123 E N 0.955 121.131 120.200 -0.039 0.000 2.160 123 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 123 E C 2.330 178.902 176.600 -0.045 0.000 0.991 123 E CA 1.173 57.550 56.400 -0.038 0.000 0.810 123 E CB -0.136 29.540 29.700 -0.039 0.000 0.742 123 E HN 0.734 nan 8.360 nan 0.000 0.466 124 Q N -0.460 119.302 119.800 -0.065 0.000 2.204 124 Q HA -0.093 4.246 4.340 -0.002 0.000 0.198 124 Q C 2.085 178.044 176.000 -0.069 0.000 0.946 124 Q CA 0.241 55.999 55.803 -0.074 0.000 0.859 124 Q CB 0.188 28.863 28.738 -0.105 0.000 0.946 124 Q HN 0.256 nan 8.270 nan 0.000 0.474 125 L N 0.639 121.820 121.223 -0.071 0.000 2.042 125 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 125 L C 2.326 179.186 176.870 -0.018 0.000 1.076 125 L CA 1.874 56.688 54.840 -0.043 0.000 0.749 125 L CB -1.394 40.654 42.059 -0.017 0.000 0.893 125 L HN 0.214 nan 8.230 nan 0.000 0.432 126 T N -0.602 113.941 114.554 -0.017 0.000 2.802 126 T HA -0.157 4.192 4.350 -0.002 0.000 0.269 126 T C 1.663 176.356 174.700 -0.012 0.000 1.062 126 T CA 1.514 63.608 62.100 -0.010 0.000 1.133 126 T CB -0.221 68.640 68.868 -0.012 0.000 0.852 126 T HN 0.561 nan 8.240 nan 0.000 0.485 127 S N -0.177 115.511 115.700 -0.020 0.000 2.597 127 S HA 0.429 4.898 4.470 -0.002 0.000 0.224 127 S C 1.583 176.173 174.600 -0.016 0.000 0.955 127 S CA 0.401 58.590 58.200 -0.018 0.000 0.933 127 S CB -0.016 63.170 63.200 -0.024 0.000 0.788 127 S HN 0.646 nan 8.310 nan 0.000 0.488 128 G N -0.064 108.728 108.800 -0.012 0.000 2.155 128 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.257 128 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.257 128 G C 0.348 175.240 174.900 -0.014 0.000 0.983 128 G CA -0.081 45.016 45.100 -0.005 0.000 0.676 128 G HN 1.199 nan 8.290 nan 0.000 0.528 129 G N -1.357 107.421 108.800 -0.037 0.000 2.473 129 G HA2 0.906 4.865 3.960 -0.002 0.000 0.321 129 G HA3 0.906 4.865 3.960 -0.002 0.000 0.321 129 G C -0.435 174.402 174.900 -0.104 0.000 1.200 129 G CA -0.175 44.891 45.100 -0.057 0.000 0.963 129 G HN 1.705 nan 8.290 nan 0.000 0.483 130 A N 0.645 123.379 122.820 -0.142 0.000 2.611 130 A HA 0.660 4.979 4.320 -0.002 0.000 0.282 130 A C -0.383 177.031 177.584 -0.283 0.000 1.114 130 A CA -0.454 51.416 52.037 -0.278 0.000 0.800 130 A CB 0.941 19.711 19.000 -0.384 0.000 1.325 130 A HN 0.733 nan 8.150 nan 0.000 0.411 131 S N 0.920 116.461 115.700 -0.266 0.000 2.429 131 S HA 0.529 4.998 4.470 -0.002 0.000 0.302 131 S C -0.155 174.285 174.600 -0.266 0.000 1.115 131 S CA -0.518 57.539 58.200 -0.238 0.000 1.095 131 S CB 1.515 64.614 63.200 -0.168 0.000 0.987 131 S HN 1.284 nan 8.310 nan 0.000 0.474 132 V N 5.519 125.256 119.914 -0.294 0.000 2.427 132 V HA 0.672 4.791 4.120 -0.002 0.000 0.286 132 V C -0.641 175.393 176.094 -0.100 0.000 1.034 132 V CA -0.258 61.933 62.300 -0.182 0.000 0.893 132 V CB 1.299 33.039 31.823 -0.139 0.000 0.982 132 V HN 0.644 nan 8.190 nan 0.000 0.452 133 V N 5.832 125.807 119.914 0.102 0.000 2.715 133 V HA 0.560 4.679 4.120 -0.002 0.000 0.310 133 V C -0.298 175.944 176.094 0.247 0.000 1.054 133 V CA -0.561 61.823 62.300 0.141 0.000 0.928 133 V CB 1.720 33.486 31.823 -0.097 0.000 1.007 133 V HN 1.024 nan 8.190 nan 0.000 0.437 134 c N 4.983 123.695 118.600 0.186 0.000 2.397 134 c HA 0.707 5.276 4.570 -0.002 0.000 0.325 134 c C -1.045 173.054 174.090 0.016 0.000 1.201 134 c CA -0.634 55.715 56.329 0.033 0.000 1.377 134 c CB 0.038 42.516 42.510 -0.054 0.000 2.038 134 c HN 0.660 nan 8.230 nan 0.000 0.457 135 F N 5.787 125.819 119.950 0.136 0.000 2.415 135 F HA 0.640 5.166 4.527 -0.002 0.000 0.348 135 F C 0.028 175.847 175.800 0.031 0.000 1.119 135 F CA -1.028 57.040 58.000 0.113 0.000 1.069 135 F CB 1.298 40.419 39.000 0.202 0.000 1.124 135 F HN 0.306 nan 8.300 nan 0.000 0.472 136 L N 4.993 126.350 121.223 0.224 0.000 2.356 136 L HA 0.402 4.741 4.340 -0.002 0.000 0.264 136 L C -0.360 176.671 176.870 0.269 0.000 1.029 136 L CA -0.304 54.600 54.840 0.108 0.000 0.897 136 L CB 0.255 42.253 42.059 -0.100 0.000 1.256 136 L HN 0.415 nan 8.230 nan 0.000 0.444 137 N N 1.664 120.494 118.700 0.218 0.000 2.492 137 N HA 0.277 5.016 4.740 -0.002 0.000 0.289 137 N C -0.187 175.448 175.510 0.208 0.000 1.133 137 N CA -0.715 52.440 53.050 0.176 0.000 0.961 137 N CB 0.943 39.475 38.487 0.075 0.000 1.186 137 N HN 0.367 nan 8.380 nan 0.000 0.493 138 N N -0.084 118.678 118.700 0.104 0.000 2.629 138 N HA -0.219 4.519 4.740 -0.002 0.000 0.278 138 N C -1.381 174.244 175.510 0.190 0.000 1.102 138 N CA 0.737 53.830 53.050 0.072 0.000 0.759 138 N CB -1.354 37.167 38.487 0.056 0.000 0.911 138 N HN 0.460 nan 8.380 nan 0.000 0.553 139 F N -1.541 118.480 119.950 0.117 0.000 2.640 139 F HA 0.850 5.376 4.527 -0.002 0.000 0.324 139 F C -0.689 175.317 175.800 0.344 0.000 1.077 139 F CA -1.446 56.637 58.000 0.139 0.000 0.965 139 F CB 1.472 40.412 39.000 -0.101 0.000 1.351 139 F HN 0.024 nan 8.300 nan 0.000 0.487 140 Y N 1.140 121.767 120.300 0.546 0.000 2.436 140 Y HA 0.540 5.089 4.550 -0.002 0.000 0.327 140 Y C -3.114 173.123 175.900 0.562 0.000 1.138 140 Y CA -2.295 56.105 58.100 0.500 0.000 1.042 140 Y CB 2.457 41.076 38.460 0.266 0.000 1.302 140 Y HN 0.423 nan 8.280 nan 0.000 0.439 141 P HA 0.159 nan 4.420 nan 0.000 0.274 141 P C 0.175 177.573 177.300 0.164 0.000 1.256 141 P CA -0.258 62.622 63.100 -0.366 0.000 0.795 141 P CB 0.887 32.447 31.700 -0.233 0.000 1.038 142 K N 0.394 120.667 120.400 -0.212 0.000 2.283 142 K HA -0.084 4.235 4.320 -0.002 0.000 0.202 142 K C -0.296 176.461 176.600 0.262 0.000 1.048 142 K CA 0.917 57.052 56.287 -0.252 0.000 0.948 142 K CB -0.246 31.638 32.500 -1.026 0.000 0.742 142 K HN 0.467 nan 8.250 nan 0.000 0.458 143 D N 1.589 122.076 120.400 0.145 0.000 2.363 143 D HA 0.052 4.691 4.640 -0.002 0.000 0.263 143 D C -0.166 176.311 176.300 0.294 0.000 1.258 143 D CA 0.623 54.722 54.000 0.164 0.000 0.907 143 D CB 0.705 41.533 40.800 0.047 0.000 1.107 143 D HN 0.235 nan 8.370 nan 0.000 0.495 144 I N 1.717 122.460 120.570 0.288 0.000 2.918 144 I HA 0.215 4.384 4.170 -0.002 0.000 0.301 144 I C -1.521 174.666 176.117 0.116 0.000 1.312 144 I CA -0.788 60.592 61.300 0.133 0.000 1.007 144 I CB 2.211 40.072 38.000 -0.231 0.000 1.281 144 I HN 0.125 nan 8.210 nan 0.000 0.440 145 N N 4.398 123.109 118.700 0.018 0.000 2.269 145 N HA 0.716 5.455 4.740 -0.002 0.000 0.304 145 N C -1.726 173.746 175.510 -0.064 0.000 1.072 145 N CA -0.627 52.433 53.050 0.018 0.000 0.802 145 N CB 2.707 41.207 38.487 0.022 0.000 1.348 145 N HN 0.153 nan 8.380 nan 0.000 0.484 146 V N 1.676 121.555 119.914 -0.059 0.000 2.638 146 V HA 0.490 4.609 4.120 -0.002 0.000 0.306 146 V C -0.738 175.299 176.094 -0.095 0.000 1.052 146 V CA -0.770 61.447 62.300 -0.138 0.000 0.885 146 V CB 1.668 33.379 31.823 -0.187 0.000 0.999 146 V HN 0.548 nan 8.190 nan 0.000 0.424 147 K N 2.921 123.229 120.400 -0.154 0.000 2.345 147 K HA 0.461 4.780 4.320 -0.002 0.000 0.255 147 K C -1.363 175.152 176.600 -0.143 0.000 0.934 147 K CA -0.352 55.894 56.287 -0.069 0.000 0.801 147 K CB 2.332 34.807 32.500 -0.040 0.000 1.137 147 K HN 0.641 nan 8.250 nan 0.000 0.424 148 W N 2.019 123.312 121.300 -0.012 0.000 2.417 148 W HA 0.360 5.019 4.660 -0.002 0.000 0.317 148 W C 0.244 176.741 176.519 -0.037 0.000 1.121 148 W CA -0.374 56.966 57.345 -0.008 0.000 1.208 148 W CB 1.265 30.736 29.460 0.018 0.000 1.253 148 W HN 0.230 nan 8.180 nan 0.000 0.533 149 K N 3.717 124.230 120.400 0.187 0.000 2.443 149 K HA 0.552 4.871 4.320 -0.002 0.000 0.252 149 K C -1.038 175.526 176.600 -0.060 0.000 0.933 149 K CA -0.644 55.663 56.287 0.034 0.000 0.792 149 K CB 1.910 34.391 32.500 -0.031 0.000 1.185 149 K HN 0.331 nan 8.250 nan 0.000 0.425 150 I N 3.072 123.532 120.570 -0.183 0.000 2.382 150 I HA 0.141 4.310 4.170 -0.002 0.000 0.285 150 I C -0.491 175.408 176.117 -0.365 0.000 1.007 150 I CA -0.449 60.587 61.300 -0.439 0.000 1.142 150 I CB 1.544 39.203 38.000 -0.568 0.000 1.289 150 I HN 0.704 nan 8.210 nan 0.000 0.453 151 D N 5.508 125.699 120.400 -0.348 0.000 2.751 151 D HA -0.206 4.433 4.640 -0.002 0.000 0.233 151 D C 1.164 177.381 176.300 -0.138 0.000 1.149 151 D CA 1.615 55.492 54.000 -0.206 0.000 0.682 151 D CB -0.771 39.946 40.800 -0.137 0.000 1.068 151 D HN 1.158 nan 8.370 nan 0.000 0.429 152 G N -0.752 107.968 108.800 -0.134 0.000 2.176 152 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.253 152 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.253 152 G C 0.348 175.203 174.900 -0.076 0.000 0.979 152 G CA 0.706 45.752 45.100 -0.090 0.000 0.641 152 G HN 0.527 nan 8.290 nan 0.000 0.530 153 K N 1.304 121.648 120.400 -0.094 0.000 2.213 153 K HA 0.551 4.870 4.320 -0.002 0.000 0.270 153 K C 0.295 176.863 176.600 -0.054 0.000 1.002 153 K CA -0.682 55.562 56.287 -0.070 0.000 0.868 153 K CB 0.888 33.339 32.500 -0.082 0.000 1.093 153 K HN 0.316 nan 8.250 nan 0.000 0.454 154 E N 3.060 123.247 120.200 -0.022 0.000 2.360 154 E HA 0.066 4.415 4.350 -0.002 0.000 0.269 154 E C -0.824 175.789 176.600 0.021 0.000 1.022 154 E CA -0.465 55.942 56.400 0.012 0.000 0.887 154 E CB 0.651 30.361 29.700 0.016 0.000 0.990 154 E HN 0.350 nan 8.360 nan 0.000 0.426 155 R N 2.961 123.498 120.500 0.061 0.000 2.393 155 R HA 0.117 4.456 4.340 -0.002 0.000 0.315 155 R C 0.339 176.690 176.300 0.085 0.000 0.952 155 R CA -0.129 56.003 56.100 0.054 0.000 0.842 155 R CB 0.964 31.291 30.300 0.044 0.000 1.163 155 R HN 0.652 nan 8.270 nan 0.000 0.450 156 Q N 2.127 121.962 119.800 0.058 0.000 2.394 156 Q HA 0.202 4.541 4.340 -0.002 0.000 0.218 156 Q C -0.215 175.816 176.000 0.051 0.000 0.907 156 Q CA 0.009 55.852 55.803 0.066 0.000 0.919 156 Q CB 0.244 29.013 28.738 0.053 0.000 1.051 156 Q HN 0.455 nan 8.270 nan 0.000 0.538 157 N N 0.982 119.700 118.700 0.030 0.000 2.529 157 N HA 0.224 4.963 4.740 -0.002 0.000 0.278 157 N C 0.488 175.995 175.510 -0.005 0.000 1.146 157 N CA 1.093 54.153 53.050 0.017 0.000 0.980 157 N CB 1.335 39.831 38.487 0.014 0.000 1.124 157 N HN 0.449 nan 8.380 nan 0.000 0.458 158 G N -0.025 108.770 108.800 -0.009 0.000 2.132 158 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.228 158 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.228 158 G C -0.028 174.829 174.900 -0.072 0.000 1.000 158 G CA 0.409 45.485 45.100 -0.040 0.000 0.693 158 G HN 0.640 nan 8.290 nan 0.000 0.515 159 V N -1.898 118.001 119.914 -0.026 0.000 2.459 159 V HA 0.911 5.030 4.120 -0.002 0.000 0.295 159 V C -0.098 176.025 176.094 0.048 0.000 1.029 159 V CA -1.545 60.747 62.300 -0.013 0.000 0.874 159 V CB 1.919 33.798 31.823 0.093 0.000 0.985 159 V HN 0.399 nan 8.190 nan 0.000 0.438 160 L N 5.204 126.458 121.223 0.053 0.000 2.322 160 L HA 0.674 5.013 4.340 -0.002 0.000 0.281 160 L C -0.320 176.621 176.870 0.119 0.000 1.014 160 L CA 0.007 54.895 54.840 0.081 0.000 0.815 160 L CB 1.761 43.853 42.059 0.055 0.000 1.247 160 L HN 0.804 nan 8.230 nan 0.000 0.421 161 N N 1.853 120.642 118.700 0.148 0.000 2.342 161 N HA 0.543 5.282 4.740 -0.002 0.000 0.293 161 N C -1.280 174.362 175.510 0.220 0.000 1.026 161 N CA -0.407 52.731 53.050 0.147 0.000 0.857 161 N CB 2.207 40.798 38.487 0.174 0.000 1.256 161 N HN 0.386 nan 8.380 nan 0.000 0.484 162 S N 1.187 116.983 115.700 0.159 0.000 2.547 162 S HA 0.568 5.037 4.470 -0.002 0.000 0.281 162 S C -1.444 173.305 174.600 0.247 0.000 1.118 162 S CA -0.675 57.680 58.200 0.258 0.000 0.947 162 S CB 1.038 64.347 63.200 0.182 0.000 1.053 162 S HN 0.368 nan 8.310 nan 0.000 0.482 163 W N 2.646 124.014 121.300 0.112 0.000 2.689 163 W HA 0.378 5.037 4.660 -0.002 0.000 0.340 163 W C 0.445 177.024 176.519 0.100 0.000 1.060 163 W CA -0.721 56.694 57.345 0.117 0.000 1.218 163 W CB 1.962 31.476 29.460 0.090 0.000 1.410 163 W HN 0.714 nan 8.180 nan 0.000 0.528 164 T N -1.034 113.721 114.554 0.335 0.000 2.881 164 T HA 0.287 4.636 4.350 -0.002 0.000 0.278 164 T C -0.216 174.639 174.700 0.259 0.000 0.982 164 T CA -0.543 61.686 62.100 0.215 0.000 0.989 164 T CB 1.487 70.422 68.868 0.112 0.000 1.058 164 T HN 0.209 nan 8.240 nan 0.000 0.529 165 D N 0.287 120.786 120.400 0.165 0.000 2.371 165 D HA 0.202 4.841 4.640 -0.002 0.000 0.242 165 D C 0.255 176.605 176.300 0.084 0.000 1.218 165 D CA -0.320 53.776 54.000 0.159 0.000 0.945 165 D CB 0.341 41.195 40.800 0.089 0.000 1.137 165 D HN 0.671 nan 8.370 nan 0.000 0.464 166 Q N 0.873 120.664 119.800 -0.015 0.000 2.300 166 Q HA -0.038 4.301 4.340 -0.002 0.000 0.280 166 Q C -0.568 175.314 176.000 -0.197 0.000 1.033 166 Q CA -0.325 55.252 55.803 -0.378 0.000 0.903 166 Q CB 0.448 28.968 28.738 -0.363 0.000 1.195 166 Q HN 0.279 nan 8.270 nan 0.000 0.386 167 N N 1.149 119.714 118.700 -0.224 0.000 2.475 167 N HA -0.044 4.695 4.740 -0.002 0.000 0.267 167 N C 0.539 175.990 175.510 -0.098 0.000 1.169 167 N CA 0.461 53.437 53.050 -0.123 0.000 0.947 167 N CB 1.010 39.429 38.487 -0.114 0.000 1.061 167 N HN 0.655 nan 8.380 nan 0.000 0.466 168 S N 2.232 117.898 115.700 -0.057 0.000 2.474 168 S HA -0.124 4.345 4.470 -0.002 0.000 0.235 168 S C 1.876 176.454 174.600 -0.037 0.000 0.997 168 S CA 1.252 59.431 58.200 -0.036 0.000 0.949 168 S CB -0.351 62.841 63.200 -0.012 0.000 0.766 168 S HN 0.653 nan 8.310 nan 0.000 0.517 169 K N 2.095 122.470 120.400 -0.043 0.000 2.044 169 K HA 0.018 4.337 4.320 -0.002 0.000 0.204 169 K C 1.509 178.081 176.600 -0.046 0.000 1.049 169 K CA 1.359 57.624 56.287 -0.037 0.000 0.945 169 K CB -0.797 31.684 32.500 -0.032 0.000 0.724 169 K HN 0.809 nan 8.250 nan 0.000 0.440 170 D N -2.370 117.992 120.400 -0.063 0.000 2.556 170 D HA 0.118 4.756 4.640 -0.002 0.000 0.237 170 D C -0.233 176.003 176.300 -0.108 0.000 1.296 170 D CA 0.636 54.594 54.000 -0.071 0.000 0.807 170 D CB -0.136 40.635 40.800 -0.049 0.000 1.084 170 D HN 0.145 nan 8.370 nan 0.000 0.510 171 S N -0.472 115.149 115.700 -0.132 0.000 3.445 171 S HA -0.183 4.286 4.470 -0.002 0.000 0.319 171 S C 0.641 175.109 174.600 -0.220 0.000 1.209 171 S CA 1.288 59.376 58.200 -0.186 0.000 0.934 171 S CB -2.657 60.422 63.200 -0.202 0.000 0.999 171 S HN 0.838 nan 8.310 nan 0.000 0.582 172 T N -1.364 113.072 114.554 -0.196 0.000 2.936 172 T HA 0.759 5.108 4.350 -0.002 0.000 0.282 172 T C -0.279 174.173 174.700 -0.413 0.000 1.003 172 T CA -0.706 61.297 62.100 -0.163 0.000 1.005 172 T CB 1.013 69.849 68.868 -0.053 0.000 1.097 172 T HN 0.172 nan 8.240 nan 0.000 0.532 173 Y N -0.699 119.414 120.300 -0.312 0.000 2.587 173 Y HA 0.682 5.231 4.550 -0.002 0.000 0.337 173 Y C 0.566 176.023 175.900 -0.738 0.000 1.065 173 Y CA -0.850 56.971 58.100 -0.466 0.000 1.126 173 Y CB 2.458 40.603 38.460 -0.524 0.000 1.279 173 Y HN 0.755 nan 8.280 nan 0.000 0.489 174 S N 2.308 117.900 115.700 -0.180 0.000 2.595 174 S HA 0.709 5.178 4.470 -0.002 0.000 0.281 174 S C -1.402 173.224 174.600 0.042 0.000 1.117 174 S CA -0.890 57.285 58.200 -0.041 0.000 0.873 174 S CB 2.006 65.197 63.200 -0.014 0.000 1.108 174 S HN 0.621 nan 8.310 nan 0.000 0.477 175 M N 2.590 122.240 119.600 0.082 0.000 2.413 175 M HA 0.460 4.939 4.480 -0.002 0.000 0.287 175 M C -1.748 174.568 176.300 0.025 0.000 1.186 175 M CA -0.425 54.785 55.300 -0.150 0.000 0.927 175 M CB 2.071 34.315 32.600 -0.594 0.000 1.715 175 M HN 0.781 nan 8.290 nan 0.000 0.478 176 S N 2.103 117.845 115.700 0.070 0.000 2.502 176 S HA 0.646 5.115 4.470 -0.002 0.000 0.304 176 S C -0.923 173.748 174.600 0.117 0.000 1.097 176 S CA -0.618 57.721 58.200 0.233 0.000 1.045 176 S CB 1.842 65.311 63.200 0.447 0.000 1.019 176 S HN 0.645 nan 8.310 nan 0.000 0.481 177 S N 2.450 118.239 115.700 0.149 0.000 2.530 177 S HA 0.610 5.079 4.470 -0.002 0.000 0.322 177 S C -0.734 174.084 174.600 0.363 0.000 1.085 177 S CA -0.416 57.930 58.200 0.243 0.000 1.096 177 S CB 0.585 63.949 63.200 0.273 0.000 0.988 177 S HN 0.798 nan 8.310 nan 0.000 0.466 178 T N 5.609 120.272 114.554 0.183 0.000 2.770 178 T HA 0.428 4.776 4.350 -0.002 0.000 0.283 178 T C -0.712 173.857 174.700 -0.218 0.000 0.988 178 T CA -0.391 61.712 62.100 0.004 0.000 0.957 178 T CB 0.921 69.778 68.868 -0.019 0.000 0.930 178 T HN 0.554 nan 8.240 nan 0.000 0.443 179 L N 4.335 125.196 121.223 -0.605 0.000 2.265 179 L HA 0.538 4.877 4.340 -0.002 0.000 0.289 179 L C -0.195 176.424 176.870 -0.419 0.000 1.033 179 L CA 0.113 54.517 54.840 -0.726 0.000 0.814 179 L CB 0.926 42.131 42.059 -1.424 0.000 1.203 179 L HN 0.549 nan 8.230 nan 0.000 0.423 180 T N 6.411 120.817 114.554 -0.246 0.000 2.795 180 T HA 0.686 5.035 4.350 -0.002 0.000 0.282 180 T C -0.152 174.485 174.700 -0.105 0.000 0.980 180 T CA -0.297 61.705 62.100 -0.163 0.000 1.012 180 T CB 0.941 69.743 68.868 -0.110 0.000 0.936 180 T HN 0.472 nan 8.240 nan 0.000 0.457 181 L N 1.490 122.666 121.223 -0.079 0.000 2.250 181 L HA 0.680 5.019 4.340 -0.002 0.000 0.252 181 L C 0.678 177.549 176.870 0.002 0.000 1.054 181 L CA -1.381 53.457 54.840 -0.004 0.000 0.856 181 L CB 1.725 43.830 42.059 0.077 0.000 1.443 181 L HN 0.618 nan 8.230 nan 0.000 0.427 182 T N -3.440 111.141 114.554 0.044 0.000 2.874 182 T HA 0.201 4.550 4.350 -0.002 0.000 0.281 182 T C 0.691 175.434 174.700 0.071 0.000 0.994 182 T CA -0.692 61.431 62.100 0.038 0.000 1.015 182 T CB 1.633 70.526 68.868 0.042 0.000 1.028 182 T HN 0.687 nan 8.240 nan 0.000 0.523 183 K N 0.313 120.745 120.400 0.054 0.000 2.103 183 K HA -0.188 4.130 4.320 -0.002 0.000 0.207 183 K C 1.220 177.902 176.600 0.136 0.000 1.048 183 K CA 1.745 58.086 56.287 0.091 0.000 0.930 183 K CB -0.281 32.251 32.500 0.053 0.000 0.716 183 K HN 0.580 nan 8.250 nan 0.000 0.444 184 D N 0.806 121.259 120.400 0.088 0.000 2.084 184 D HA -0.181 4.458 4.640 -0.002 0.000 0.194 184 D C 1.801 178.152 176.300 0.084 0.000 0.990 184 D CA 1.165 55.207 54.000 0.069 0.000 0.826 184 D CB -0.172 40.653 40.800 0.042 0.000 0.971 184 D HN 0.393 nan 8.370 nan 0.000 0.453 185 E N -0.690 119.580 120.200 0.118 0.000 2.077 185 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 185 E C 2.081 178.847 176.600 0.276 0.000 0.989 185 E CA 0.504 57.004 56.400 0.165 0.000 0.800 185 E CB -0.102 29.708 29.700 0.183 0.000 0.746 185 E HN 0.263 nan 8.360 nan 0.000 0.452 186 Y N 2.117 122.512 120.300 0.158 0.000 2.081 186 Y HA -0.239 4.310 4.550 -0.002 0.000 0.280 186 Y C 1.962 177.988 175.900 0.210 0.000 1.163 186 Y CA 1.977 60.194 58.100 0.195 0.000 1.135 186 Y CB -0.107 38.369 38.460 0.027 0.000 0.970 186 Y HN 0.034 nan 8.280 nan 0.000 0.498 187 E N 0.276 120.509 120.200 0.054 0.000 2.265 187 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 187 E C 1.907 178.448 176.600 -0.099 0.000 0.996 187 E CA 1.073 57.440 56.400 -0.055 0.000 0.832 187 E CB -0.291 29.424 29.700 0.026 0.000 0.756 187 E HN 0.615 nan 8.360 nan 0.000 0.491 188 R N 0.249 120.666 120.500 -0.138 0.000 2.323 188 R HA 0.059 4.398 4.340 -0.002 0.000 0.198 188 R C 0.689 176.665 176.300 -0.541 0.000 0.988 188 R CA 0.425 56.325 56.100 -0.334 0.000 1.041 188 R CB 0.133 30.170 30.300 -0.438 0.000 0.926 188 R HN 0.207 nan 8.270 nan 0.000 0.476 189 H N -1.426 117.605 119.070 -0.066 0.000 2.908 189 H HA 0.282 4.837 4.556 -0.002 0.000 0.350 189 H C 0.006 175.255 175.328 -0.131 0.000 1.217 189 H CA -0.807 55.168 56.048 -0.122 0.000 1.168 189 H CB 1.627 31.266 29.762 -0.206 0.000 1.891 189 H HN -0.107 nan 8.280 nan 0.000 0.566 190 N N -0.104 118.570 118.700 -0.043 0.000 2.804 190 N HA -0.034 4.705 4.740 -0.002 0.000 0.233 190 N C 0.003 175.430 175.510 -0.138 0.000 1.020 190 N CA 0.097 53.108 53.050 -0.065 0.000 1.164 190 N CB 0.260 38.715 38.487 -0.053 0.000 1.571 190 N HN 0.451 nan 8.380 nan 0.000 0.551 191 S N 0.013 115.560 115.700 -0.256 0.000 2.508 191 S HA 0.418 4.887 4.470 -0.002 0.000 0.284 191 S C -1.334 172.923 174.600 -0.572 0.000 1.192 191 S CA -0.699 57.312 58.200 -0.314 0.000 1.070 191 S CB 0.336 63.422 63.200 -0.190 0.000 1.004 191 S HN 0.171 nan 8.310 nan 0.000 0.493 192 Y N 1.394 121.403 120.300 -0.486 0.000 2.334 192 Y HA 0.462 5.011 4.550 -0.002 0.000 0.336 192 Y C 0.521 176.342 175.900 -0.131 0.000 0.960 192 Y CA -0.588 57.335 58.100 -0.295 0.000 1.164 192 Y CB 2.061 40.290 38.460 -0.385 0.000 1.155 192 Y HN 0.680 nan 8.280 nan 0.000 0.478 193 T N 2.868 117.460 114.554 0.064 0.000 2.807 193 T HA 0.306 4.655 4.350 -0.002 0.000 0.279 193 T C -1.073 173.520 174.700 -0.178 0.000 0.993 193 T CA -0.523 61.559 62.100 -0.029 0.000 0.970 193 T CB 0.976 69.797 68.868 -0.079 0.000 0.950 193 T HN 0.730 nan 8.240 nan 0.000 0.441 194 c N 4.507 122.874 118.600 -0.389 0.000 2.281 194 c HA 0.520 5.089 4.570 -0.002 0.000 0.323 194 c C -0.237 173.597 174.090 -0.428 0.000 1.270 194 c CA -0.499 55.373 56.329 -0.762 0.000 1.559 194 c CB -0.848 41.179 42.510 -0.804 0.000 2.239 194 c HN 0.873 nan 8.230 nan 0.000 0.488 195 E N 4.008 123.979 120.200 -0.383 0.000 2.165 195 E HA 0.596 4.945 4.350 -0.002 0.000 0.266 195 E C -0.657 175.810 176.600 -0.221 0.000 0.889 195 E CA -0.218 56.041 56.400 -0.235 0.000 0.756 195 E CB 1.954 31.558 29.700 -0.161 0.000 1.131 195 E HN 0.816 nan 8.360 nan 0.000 0.411 196 A N 2.591 125.297 122.820 -0.190 0.000 2.330 196 A HA 0.587 4.906 4.320 -0.002 0.000 0.327 196 A C -0.355 177.159 177.584 -0.116 0.000 1.155 196 A CA -0.561 51.368 52.037 -0.181 0.000 0.803 196 A CB 1.464 20.322 19.000 -0.237 0.000 1.208 196 A HN 0.446 nan 8.150 nan 0.000 0.477 197 T N 2.727 117.231 114.554 -0.084 0.000 2.809 197 T HA 0.453 4.802 4.350 -0.002 0.000 0.296 197 T C -0.729 173.989 174.700 0.031 0.000 1.015 197 T CA -0.011 62.072 62.100 -0.028 0.000 0.954 197 T CB -0.091 68.764 68.868 -0.022 0.000 0.950 197 T HN 0.688 nan 8.240 nan 0.000 0.450 198 H N 2.087 121.100 119.070 -0.095 0.000 2.821 198 H HA 0.267 4.822 4.556 -0.002 0.000 0.373 198 H C 0.761 176.067 175.328 -0.037 0.000 1.165 198 H CA -0.983 55.013 56.048 -0.085 0.000 1.154 198 H CB 1.721 31.404 29.762 -0.133 0.000 1.765 198 H HN 0.519 nan 8.280 nan 0.000 0.549 199 K N 0.246 120.422 120.400 -0.373 0.000 2.360 199 K HA -0.104 4.215 4.320 -0.002 0.000 0.201 199 K C 1.342 177.842 176.600 -0.167 0.000 1.046 199 K CA 1.956 58.091 56.287 -0.254 0.000 0.945 199 K CB -0.215 32.125 32.500 -0.268 0.000 0.750 199 K HN 0.481 nan 8.250 nan 0.000 0.464 200 T N -3.135 111.328 114.554 -0.151 0.000 3.118 200 T HA 0.060 4.409 4.350 -0.002 0.000 0.260 200 T C 0.604 175.329 174.700 0.041 0.000 1.139 200 T CA -0.054 62.058 62.100 0.019 0.000 1.085 200 T CB 0.064 69.038 68.868 0.176 0.000 0.934 200 T HN 0.133 nan 8.240 nan 0.000 0.518 201 S N -0.379 115.338 115.700 0.029 0.000 2.536 201 S HA 0.479 4.948 4.470 -0.002 0.000 0.287 201 S C 0.951 175.552 174.600 0.002 0.000 1.101 201 S CA -0.610 57.602 58.200 0.020 0.000 0.950 201 S CB 1.800 65.016 63.200 0.026 0.000 1.056 201 S HN 0.289 nan 8.310 nan 0.000 0.481 202 T N 2.201 116.754 114.554 -0.001 0.000 2.732 202 T HA 0.018 4.367 4.350 -0.002 0.000 0.261 202 T C 1.023 175.717 174.700 -0.009 0.000 1.040 202 T CA 1.070 63.167 62.100 -0.006 0.000 1.145 202 T CB -0.422 68.443 68.868 -0.005 0.000 0.866 202 T HN 0.766 nan 8.240 nan 0.000 0.427 203 S N 2.773 118.467 115.700 -0.010 0.000 2.616 203 S HA 0.459 4.927 4.470 -0.002 0.000 0.277 203 S C -2.746 171.842 174.600 -0.020 0.000 1.234 203 S CA -1.653 56.538 58.200 -0.016 0.000 1.028 203 S CB 0.875 64.066 63.200 -0.016 0.000 0.988 203 S HN 0.148 nan 8.310 nan 0.000 0.522 204 P HA 0.160 nan 4.420 nan 0.000 0.271 204 P C 0.146 177.416 177.300 -0.051 0.000 1.218 204 P CA -0.433 62.641 63.100 -0.043 0.000 0.780 204 P CB 0.347 32.014 31.700 -0.054 0.000 0.901 205 I N 0.182 120.714 120.570 -0.064 0.000 2.352 205 I HA 0.361 4.530 4.170 -0.002 0.000 0.290 205 I C 0.091 176.149 176.117 -0.098 0.000 1.036 205 I CA -0.784 60.473 61.300 -0.071 0.000 1.336 205 I CB 0.072 38.028 38.000 -0.073 0.000 1.407 205 I HN 0.135 nan 8.210 nan 0.000 0.497 206 V N 4.316 124.179 119.914 -0.085 0.000 2.667 206 V HA 0.743 4.861 4.120 -0.002 0.000 0.308 206 V C 0.036 176.075 176.094 -0.091 0.000 1.048 206 V CA -0.700 61.541 62.300 -0.099 0.000 0.928 206 V CB 2.017 33.794 31.823 -0.078 0.000 1.004 206 V HN 0.929 nan 8.190 nan 0.000 0.444 207 K N 1.964 122.298 120.400 -0.110 0.000 2.581 207 K HA 0.694 5.013 4.320 -0.002 0.000 0.249 207 K C -1.142 175.431 176.600 -0.045 0.000 0.966 207 K CA -0.048 56.191 56.287 -0.080 0.000 0.811 207 K CB 2.013 34.446 32.500 -0.112 0.000 1.223 207 K HN 0.803 nan 8.250 nan 0.000 0.438 208 S N 2.404 118.112 115.700 0.013 0.000 2.632 208 S HA 0.802 5.271 4.470 -0.002 0.000 0.289 208 S C -1.410 173.292 174.600 0.169 0.000 1.115 208 S CA -0.887 57.342 58.200 0.049 0.000 0.889 208 S CB 0.965 64.155 63.200 -0.017 0.000 1.116 208 S HN 0.478 nan 8.310 nan 0.000 0.486 209 F N -0.435 119.572 119.950 0.096 0.000 2.608 209 F HA 0.804 5.329 4.527 -0.002 0.000 0.309 209 F C -1.463 174.426 175.800 0.148 0.000 1.103 209 F CA -0.922 57.139 58.000 0.101 0.000 0.954 209 F CB 0.912 39.972 39.000 0.100 0.000 1.267 209 F HN 0.375 nan 8.300 nan 0.000 0.444 210 N N 1.482 120.280 118.700 0.164 0.000 2.370 210 N HA 0.448 5.187 4.740 -0.002 0.000 0.303 210 N C -1.203 174.441 175.510 0.224 0.000 1.103 210 N CA -1.024 52.067 53.050 0.068 0.000 0.848 210 N CB 1.742 40.254 38.487 0.041 0.000 1.235 210 N HN 0.563 nan 8.380 nan 0.000 0.496 211 R N 0.843 121.450 120.500 0.177 0.000 2.609 211 R HA 0.384 4.723 4.340 -0.002 0.000 0.271 211 R C -0.073 176.301 176.300 0.123 0.000 1.403 211 R CA -0.057 56.165 56.100 0.202 0.000 1.138 211 R CB -0.947 29.427 30.300 0.125 0.000 1.142 211 R HN 0.804 nan 8.270 nan 0.000 0.559 212 N N 0.544 119.324 118.700 0.133 0.000 3.565 212 N HA 0.165 4.904 4.740 -0.002 0.000 0.139 212 N C -0.508 175.058 175.510 0.093 0.000 1.179 212 N CA 0.146 53.249 53.050 0.088 0.000 1.876 212 N CB 0.250 38.775 38.487 0.063 0.000 1.640 212 N HN 0.550 nan 8.380 nan 0.000 0.702 213 E N 0.000 120.260 120.200 0.100 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 213 E CA 0.000 56.450 56.400 0.084 0.000 0.976 213 E CB 0.000 29.750 29.700 0.084 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440