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 3c5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD 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 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 I N 1.022 121.593 120.570 0.002 0.000 2.533 2 I HA 0.116 4.285 4.170 -0.001 0.000 0.284 2 I C 0.326 176.482 176.117 0.066 0.000 1.109 2 I CA -0.399 60.891 61.300 -0.017 0.000 1.412 2 I CB 0.736 38.618 38.000 -0.198 0.000 1.396 2 I HN -0.017 nan 8.210 nan 0.000 0.543 3 V N 7.754 127.701 119.914 0.055 0.000 2.383 3 V HA 0.269 4.389 4.120 -0.001 0.000 0.275 3 V C 0.392 176.542 176.094 0.094 0.000 1.036 3 V CA -0.444 61.901 62.300 0.075 0.000 0.889 3 V CB 1.231 33.088 31.823 0.057 0.000 0.985 3 V HN 0.571 nan 8.190 nan 0.000 0.459 4 M N 4.168 123.839 119.600 0.118 0.000 2.101 4 M HA 0.380 4.859 4.480 -0.001 0.000 0.340 4 M C -0.134 176.242 176.300 0.126 0.000 1.057 4 M CA -0.081 55.299 55.300 0.134 0.000 0.984 4 M CB 1.126 33.806 32.600 0.134 0.000 1.560 4 M HN 0.507 nan 8.290 nan 0.000 0.435 5 T N 4.938 119.563 114.554 0.119 0.000 2.758 5 T HA 0.614 4.963 4.350 -0.001 0.000 0.285 5 T C -0.089 174.686 174.700 0.125 0.000 0.981 5 T CA -0.680 61.484 62.100 0.107 0.000 0.965 5 T CB 1.123 70.038 68.868 0.079 0.000 0.927 5 T HN 0.595 nan 8.240 nan 0.000 0.448 6 Q N 1.456 121.330 119.800 0.124 0.000 2.456 6 Q HA 0.809 5.149 4.340 -0.001 0.000 0.283 6 Q C -0.956 175.096 176.000 0.087 0.000 1.084 6 Q CA -1.440 54.442 55.803 0.132 0.000 0.801 6 Q CB 1.899 30.746 28.738 0.181 0.000 1.434 6 Q HN 0.635 nan 8.270 nan 0.000 0.419 7 A N 0.682 123.549 122.820 0.080 0.000 2.332 7 A HA 0.564 4.884 4.320 -0.001 0.000 0.258 7 A C 0.836 178.412 177.584 -0.013 0.000 1.087 7 A CA 0.218 52.289 52.037 0.056 0.000 0.802 7 A CB 0.331 19.379 19.000 0.080 0.000 1.042 7 A HN 0.953 nan 8.150 nan 0.000 0.489 8 A N 0.575 123.357 122.820 -0.062 0.000 2.016 8 A HA 0.388 4.708 4.320 -0.001 0.000 0.217 8 A C 0.202 177.340 177.584 -0.745 0.000 1.162 8 A CA 0.792 52.614 52.037 -0.358 0.000 0.662 8 A CB -0.198 18.599 19.000 -0.338 0.000 0.812 8 A HN 0.640 nan 8.150 nan 0.000 0.450 9 F N -0.218 119.761 119.950 0.049 0.000 2.547 9 F HA 0.417 4.943 4.527 -0.001 0.000 0.316 9 F C 0.720 176.548 175.800 0.047 0.000 1.121 9 F CA -0.631 57.399 58.000 0.051 0.000 0.911 9 F CB 1.818 40.843 39.000 0.042 0.000 1.179 9 F HN 0.063 nan 8.300 nan 0.000 0.443 10 S N 2.284 118.097 115.700 0.190 0.000 2.593 10 S HA 0.249 4.719 4.470 -0.001 0.000 0.269 10 S C -0.012 174.664 174.600 0.126 0.000 1.334 10 S CA -1.038 57.231 58.200 0.115 0.000 1.015 10 S CB 0.445 63.684 63.200 0.065 0.000 0.912 10 S HN 0.570 nan 8.310 nan 0.000 0.541 11 N N 2.902 121.647 118.700 0.075 0.000 2.412 11 N HA 0.171 4.910 4.740 -0.001 0.000 0.258 11 N C -2.447 173.101 175.510 0.063 0.000 1.236 11 N CA -0.570 52.516 53.050 0.060 0.000 0.882 11 N CB -0.211 38.295 38.487 0.031 0.000 1.066 11 N HN 0.515 nan 8.380 nan 0.000 0.465 12 P HA 0.100 nan 4.420 nan 0.000 0.272 12 P C -0.467 176.866 177.300 0.055 0.000 1.223 12 P CA -0.250 62.903 63.100 0.088 0.000 0.784 12 P CB 0.832 32.597 31.700 0.110 0.000 0.923 13 V N 1.958 121.902 119.914 0.049 0.000 2.668 13 V HA 0.290 4.409 4.120 -0.001 0.000 0.304 13 V C -0.580 175.516 176.094 0.002 0.000 1.071 13 V CA -0.370 61.938 62.300 0.012 0.000 0.894 13 V CB 1.902 33.716 31.823 -0.015 0.000 1.008 13 V HN 0.535 nan 8.190 nan 0.000 0.425 14 T N 7.505 122.053 114.554 -0.009 0.000 2.930 14 T HA 0.361 4.710 4.350 -0.001 0.000 0.306 14 T C 0.286 174.963 174.700 -0.038 0.000 1.045 14 T CA -0.108 61.976 62.100 -0.026 0.000 1.134 14 T CB 0.442 69.297 68.868 -0.020 0.000 0.961 14 T HN 0.594 nan 8.240 nan 0.000 0.545 15 L N 2.305 123.499 121.223 -0.048 0.000 2.514 15 L HA 0.269 4.608 4.340 -0.001 0.000 0.280 15 L C 1.731 178.574 176.870 -0.045 0.000 1.223 15 L CA 0.586 55.398 54.840 -0.047 0.000 0.864 15 L CB -0.184 41.845 42.059 -0.050 0.000 1.118 15 L HN 1.091 nan 8.230 nan 0.000 0.494 16 G N 1.317 110.088 108.800 -0.050 0.000 2.205 16 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.261 16 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.261 16 G C 0.322 175.189 174.900 -0.055 0.000 0.980 16 G CA 0.422 45.492 45.100 -0.050 0.000 0.632 16 G HN 0.798 nan 8.290 nan 0.000 0.533 17 T N -1.747 112.773 114.554 -0.057 0.000 2.923 17 T HA 0.743 5.093 4.350 -0.001 0.000 0.281 17 T C 0.224 174.876 174.700 -0.080 0.000 0.995 17 T CA 0.297 62.362 62.100 -0.058 0.000 0.985 17 T CB 2.014 70.856 68.868 -0.043 0.000 1.114 17 T HN 0.453 nan 8.240 nan 0.000 0.548 18 S N 0.421 116.072 115.700 -0.081 0.000 2.541 18 S HA 0.709 5.178 4.470 -0.001 0.000 0.283 18 S C -0.067 174.467 174.600 -0.110 0.000 1.196 18 S CA -0.778 57.356 58.200 -0.109 0.000 1.062 18 S CB 0.894 64.036 63.200 -0.098 0.000 1.009 18 S HN 1.070 nan 8.310 nan 0.000 0.502 19 A N 2.221 124.949 122.820 -0.152 0.000 2.337 19 A HA 0.851 5.170 4.320 -0.001 0.000 0.331 19 A C -0.168 177.308 177.584 -0.180 0.000 1.137 19 A CA -0.751 51.194 52.037 -0.154 0.000 0.807 19 A CB 1.082 19.971 19.000 -0.184 0.000 1.250 19 A HN 0.891 nan 8.150 nan 0.000 0.468 20 S N 0.498 116.107 115.700 -0.152 0.000 2.548 20 S HA 0.811 5.280 4.470 -0.001 0.000 0.286 20 S C -0.936 173.568 174.600 -0.161 0.000 1.098 20 S CA -0.531 57.572 58.200 -0.162 0.000 0.930 20 S CB 1.116 64.258 63.200 -0.097 0.000 1.070 20 S HN 0.594 nan 8.310 nan 0.000 0.480 21 I N 2.037 122.478 120.570 -0.215 0.000 2.478 21 I HA 0.346 4.516 4.170 -0.001 0.000 0.287 21 I C -0.281 175.838 176.117 0.004 0.000 1.042 21 I CA -0.519 60.692 61.300 -0.148 0.000 1.067 21 I CB 2.274 40.095 38.000 -0.297 0.000 1.233 21 I HN 0.606 nan 8.210 nan 0.000 0.431 22 S N 4.218 120.002 115.700 0.141 0.000 2.585 22 S HA 0.530 5.000 4.470 -0.001 0.000 0.277 22 S C -0.712 174.118 174.600 0.384 0.000 1.241 22 S CA -0.435 57.911 58.200 0.243 0.000 1.041 22 S CB 1.654 64.933 63.200 0.133 0.000 0.987 22 S HN 0.733 nan 8.310 nan 0.000 0.512 23 c N 3.285 122.137 118.600 0.420 0.000 2.985 23 c HA 0.766 5.335 4.570 -0.001 0.000 0.314 23 c C -0.949 173.273 174.090 0.219 0.000 1.215 23 c CA -0.690 55.852 56.329 0.355 0.000 1.414 23 c CB 1.375 44.088 42.510 0.338 0.000 1.842 23 c HN 1.049 nan 8.230 nan 0.000 0.477 24 R N 2.867 123.450 120.500 0.138 0.000 2.621 24 R HA 0.665 5.004 4.340 -0.001 0.000 0.292 24 R C -0.919 175.447 176.300 0.111 0.000 0.969 24 R CA -0.030 56.069 56.100 -0.001 0.000 0.887 24 R CB 1.972 32.259 30.300 -0.021 0.000 1.180 24 R HN 0.825 nan 8.270 nan 0.000 0.450 25 S N 0.831 116.599 115.700 0.113 0.000 2.565 25 S HA 0.134 4.604 4.470 -0.001 0.000 0.290 25 S C 0.781 175.415 174.600 0.056 0.000 1.150 25 S CA -0.502 57.796 58.200 0.163 0.000 1.058 25 S CB 1.345 64.724 63.200 0.298 0.000 1.032 25 S HN 0.706 nan 8.310 nan 0.000 0.510 26 S N 2.292 118.018 115.700 0.043 0.000 2.720 26 S HA 0.043 4.512 4.470 -0.001 0.000 0.222 26 S C 1.052 175.652 174.600 0.001 0.000 0.958 26 S CA 0.599 58.808 58.200 0.015 0.000 0.943 26 S CB -0.420 62.788 63.200 0.014 0.000 0.779 26 S HN 0.835 nan 8.310 nan 0.000 0.526 27 S N 0.484 116.218 115.700 0.057 0.000 2.648 27 S HA 0.051 4.520 4.470 -0.001 0.000 0.270 27 S C 0.913 175.534 174.600 0.034 0.000 1.082 27 S CA 0.255 58.477 58.200 0.036 0.000 1.116 27 S CB -0.356 62.860 63.200 0.026 0.000 1.040 27 S HN 0.491 nan 8.310 nan 0.000 0.572 28 D N 2.033 122.463 120.400 0.051 0.000 2.378 28 D HA 0.261 4.901 4.640 -0.001 0.000 0.227 28 D C 1.540 177.844 176.300 0.006 0.000 1.012 28 D CA 0.903 54.924 54.000 0.036 0.000 0.905 28 D CB -0.858 39.977 40.800 0.059 0.000 0.895 28 D HN 0.816 nan 8.370 nan 0.000 0.532 29 G N -0.024 108.778 108.800 0.003 0.000 2.159 29 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.256 29 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.256 29 G C 0.112 174.967 174.900 -0.074 0.000 0.977 29 G CA 0.262 45.348 45.100 -0.023 0.000 0.652 29 G HN 0.461 nan 8.290 nan 0.000 0.531 30 I N 1.384 121.879 120.570 -0.124 0.000 2.392 30 I HA 0.449 4.618 4.170 -0.001 0.000 0.295 30 I C 0.149 176.036 176.117 -0.384 0.000 0.985 30 I CA -0.634 60.454 61.300 -0.353 0.000 1.221 30 I CB 1.936 39.551 38.000 -0.641 0.000 1.366 30 I HN -0.013 nan 8.210 nan 0.000 0.467 31 T N 5.057 119.378 114.554 -0.388 0.000 2.758 31 T HA 0.326 4.675 4.350 -0.001 0.000 0.285 31 T C -0.362 174.130 174.700 -0.346 0.000 0.981 31 T CA -0.262 61.709 62.100 -0.214 0.000 0.965 31 T CB 0.233 69.073 68.868 -0.048 0.000 0.927 31 T HN 0.224 nan 8.240 nan 0.000 0.448 32 Y N 3.493 123.788 120.300 -0.009 0.000 2.830 32 Y HA 0.334 4.884 4.550 -0.001 0.000 0.371 32 Y C 0.303 176.253 175.900 0.084 0.000 1.246 32 Y CA -0.696 57.468 58.100 0.107 0.000 1.890 32 Y CB 0.005 38.578 38.460 0.187 0.000 1.995 32 Y HN 0.323 nan 8.280 nan 0.000 0.430 33 L N 1.711 122.840 121.223 -0.155 0.000 2.346 33 L HA 0.542 4.882 4.340 -0.001 0.000 0.276 33 L C -1.635 174.967 176.870 -0.447 0.000 1.006 33 L CA -0.790 53.839 54.840 -0.351 0.000 0.817 33 L CB 1.429 42.984 42.059 -0.841 0.000 1.272 33 L HN 0.221 nan 8.230 nan 0.000 0.421 34 Y N 2.400 122.481 120.300 -0.365 0.000 2.545 34 Y HA 0.463 5.013 4.550 -0.001 0.000 0.348 34 Y C -1.007 174.625 175.900 -0.446 0.000 1.002 34 Y CA -0.514 57.408 58.100 -0.298 0.000 1.039 34 Y CB 1.962 40.316 38.460 -0.177 0.000 1.271 34 Y HN 0.545 nan 8.280 nan 0.000 0.467 35 W N 1.661 122.857 121.300 -0.173 0.000 2.785 35 W HA 0.653 5.312 4.660 -0.001 0.000 0.333 35 W C -1.638 174.661 176.519 -0.366 0.000 1.062 35 W CA -0.718 56.569 57.345 -0.096 0.000 1.233 35 W CB 1.493 30.943 29.460 -0.016 0.000 1.413 35 W HN 0.318 nan 8.180 nan 0.000 0.489 36 Y N 2.871 123.420 120.300 0.415 0.000 2.499 36 Y HA 0.605 5.154 4.550 -0.001 0.000 0.347 36 Y C -0.500 175.446 175.900 0.076 0.000 0.987 36 Y CA -1.364 56.840 58.100 0.173 0.000 1.044 36 Y CB 1.630 40.193 38.460 0.171 0.000 1.245 36 Y HN 0.174 nan 8.280 nan 0.000 0.461 37 L N 2.880 123.984 121.223 -0.198 0.000 2.317 37 L HA 0.543 4.882 4.340 -0.001 0.000 0.281 37 L C -0.843 175.895 176.870 -0.219 0.000 1.024 37 L CA -0.570 54.002 54.840 -0.446 0.000 0.810 37 L CB 1.799 43.437 42.059 -0.702 0.000 1.240 37 L HN 0.749 nan 8.230 nan 0.000 0.427 38 Q N 4.361 124.103 119.800 -0.096 0.000 2.401 38 Q HA 0.353 4.692 4.340 -0.001 0.000 0.260 38 Q C -1.032 174.963 176.000 -0.008 0.000 1.034 38 Q CA -0.587 55.240 55.803 0.040 0.000 0.737 38 Q CB 0.940 29.779 28.738 0.167 0.000 1.227 38 Q HN 0.646 nan 8.270 nan 0.000 0.488 39 K N 3.646 124.068 120.400 0.037 0.000 2.258 39 K HA 0.265 4.584 4.320 -0.001 0.000 0.264 39 K C -2.380 174.236 176.600 0.028 0.000 1.007 39 K CA -1.632 54.673 56.287 0.029 0.000 0.941 39 K CB 0.365 32.900 32.500 0.058 0.000 0.966 39 K HN 0.414 nan 8.250 nan 0.000 0.480 40 P HA -0.070 nan 4.420 nan 0.000 0.264 40 P C 0.539 177.850 177.300 0.018 0.000 1.193 40 P CA 0.855 63.970 63.100 0.024 0.000 0.763 40 P CB 0.471 32.183 31.700 0.020 0.000 0.810 41 G N 1.778 110.590 108.800 0.020 0.000 2.225 41 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.254 41 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.254 41 G C 0.121 175.024 174.900 0.006 0.000 0.988 41 G CA -0.138 44.968 45.100 0.011 0.000 0.625 41 G HN 0.573 nan 8.290 nan 0.000 0.527 42 Q N 0.079 119.887 119.800 0.013 0.000 2.418 42 Q HA 0.663 5.003 4.340 -0.001 0.000 0.276 42 Q C 0.483 176.490 176.000 0.011 0.000 1.081 42 Q CA -0.201 55.609 55.803 0.012 0.000 0.864 42 Q CB 1.655 30.407 28.738 0.024 0.000 1.384 42 Q HN 0.549 nan 8.270 nan 0.000 0.467 43 S N 0.013 115.717 115.700 0.007 0.000 2.632 43 S HA 0.450 4.919 4.470 -0.001 0.000 0.267 43 S C -2.444 172.172 174.600 0.026 0.000 1.276 43 S CA -1.213 56.978 58.200 -0.014 0.000 0.998 43 S CB 0.263 63.446 63.200 -0.029 0.000 0.953 43 S HN 0.252 nan 8.310 nan 0.000 0.547 44 P HA 0.167 nan 4.420 nan 0.000 0.267 44 P C -0.556 176.828 177.300 0.140 0.000 1.200 44 P CA 0.216 63.322 63.100 0.011 0.000 0.772 44 P CB 0.122 31.712 31.700 -0.184 0.000 0.855 45 H N 1.170 120.332 119.070 0.153 0.000 2.806 45 H HA 0.405 4.961 4.556 -0.001 0.000 0.367 45 H C -1.082 174.409 175.328 0.273 0.000 1.136 45 H CA -1.337 54.815 56.048 0.174 0.000 1.178 45 H CB 0.823 30.621 29.762 0.060 0.000 1.718 45 H HN 0.192 nan 8.280 nan 0.000 0.540 46 L N 2.937 124.335 121.223 0.292 0.000 2.455 46 L HA 0.047 4.386 4.340 -0.001 0.000 0.272 46 L C 0.070 176.927 176.870 -0.021 0.000 1.174 46 L CA 0.290 55.147 54.840 0.029 0.000 0.869 46 L CB -0.007 42.116 42.059 0.106 0.000 1.130 46 L HN 0.785 nan 8.230 nan 0.000 0.474 47 L N 5.105 126.251 121.223 -0.128 0.000 2.433 47 L HA 0.321 4.660 4.340 -0.001 0.000 0.200 47 L C -0.053 176.805 176.870 -0.019 0.000 1.059 47 L CA 0.014 54.794 54.840 -0.099 0.000 0.835 47 L CB 0.116 42.074 42.059 -0.168 0.000 1.076 47 L HN 0.425 nan 8.230 nan 0.000 0.481 48 I N -0.221 120.356 120.570 0.012 0.000 2.582 48 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 48 I C -1.192 174.888 176.117 -0.061 0.000 1.066 48 I CA -0.636 60.659 61.300 -0.009 0.000 1.053 48 I CB 1.873 39.933 38.000 0.101 0.000 1.241 48 I HN 0.018 nan 8.210 nan 0.000 0.421 49 Y N 1.591 121.733 120.300 -0.264 0.000 2.524 49 Y HA 0.565 5.115 4.550 -0.001 0.000 0.344 49 Y C 0.229 175.762 175.900 -0.611 0.000 1.012 49 Y CA -1.300 56.409 58.100 -0.652 0.000 1.068 49 Y CB 0.681 38.856 38.460 -0.476 0.000 1.249 49 Y HN 0.688 nan 8.280 nan 0.000 0.468 50 H N 3.082 121.684 119.070 -0.781 0.000 2.604 50 H HA -0.241 4.315 4.556 -0.001 0.000 0.321 50 H C 0.625 175.683 175.328 -0.450 0.000 1.132 50 H CA 0.448 56.154 56.048 -0.569 0.000 1.129 50 H CB -0.704 28.843 29.762 -0.358 0.000 1.526 50 H HN 0.885 nan 8.280 nan 0.000 0.415 51 L N -0.668 120.366 121.223 -0.314 0.000 3.159 51 L HA -0.424 3.916 4.340 -0.001 0.000 0.370 51 L C 1.573 178.391 176.870 -0.086 0.000 1.458 51 L CA 2.877 57.614 54.840 -0.171 0.000 3.093 51 L CB -1.616 40.379 42.059 -0.108 0.000 1.152 51 L HN 0.624 nan 8.230 nan 0.000 0.779 52 S N -2.305 113.300 115.700 -0.159 0.000 2.787 52 S HA 0.382 4.852 4.470 -0.001 0.000 0.255 52 S C 0.393 174.861 174.600 -0.221 0.000 1.051 52 S CA -0.133 57.990 58.200 -0.128 0.000 1.124 52 S CB -0.116 63.032 63.200 -0.086 0.000 1.104 52 S HN 0.506 nan 8.310 nan 0.000 0.623 53 N N 2.263 120.700 118.700 -0.437 0.000 2.472 53 N HA 0.341 5.081 4.740 -0.001 0.000 0.277 53 N C -1.163 174.026 175.510 -0.535 0.000 1.081 53 N CA -0.352 52.313 53.050 -0.642 0.000 0.973 53 N CB 1.573 39.266 38.487 -1.324 0.000 1.105 53 N HN 0.240 nan 8.380 nan 0.000 0.470 54 L N 2.324 123.404 121.223 -0.239 0.000 2.331 54 L HA 0.333 4.672 4.340 -0.001 0.000 0.278 54 L C 0.303 177.212 176.870 0.065 0.000 1.106 54 L CA -0.228 54.575 54.840 -0.062 0.000 0.824 54 L CB 0.516 42.574 42.059 -0.003 0.000 1.142 54 L HN 0.580 nan 8.230 nan 0.000 0.443 55 A N 3.490 126.384 122.820 0.124 0.000 2.332 55 A HA 0.421 4.740 4.320 -0.001 0.000 0.258 55 A C 0.299 177.958 177.584 0.125 0.000 1.087 55 A CA -0.143 52.019 52.037 0.209 0.000 0.802 55 A CB 0.258 19.358 19.000 0.166 0.000 1.042 55 A HN 0.783 nan 8.150 nan 0.000 0.489 56 S N 0.176 115.941 115.700 0.108 0.000 2.546 56 S HA 0.385 4.854 4.470 -0.001 0.000 0.290 56 S C 1.413 176.044 174.600 0.051 0.000 1.290 56 S CA 1.016 59.257 58.200 0.068 0.000 1.069 56 S CB -0.409 62.817 63.200 0.044 0.000 0.846 56 S HN 2.476 nan 8.310 nan 0.000 0.495 57 G N 2.935 111.760 108.800 0.042 0.000 2.155 57 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 57 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 57 G C 0.072 174.992 174.900 0.033 0.000 0.983 57 G CA 0.222 45.339 45.100 0.029 0.000 0.676 57 G HN 0.987 nan 8.290 nan 0.000 0.528 58 V N 1.918 121.860 119.914 0.046 0.000 2.465 58 V HA 0.436 4.556 4.120 -0.001 0.000 0.279 58 V C -1.278 174.878 176.094 0.102 0.000 1.045 58 V CA -1.556 60.766 62.300 0.037 0.000 0.938 58 V CB 1.437 33.252 31.823 -0.014 0.000 0.986 58 V HN 0.136 nan 8.190 nan 0.000 0.467 59 P HA 0.024 nan 4.420 nan 0.000 0.265 59 P C 0.385 177.838 177.300 0.255 0.000 1.187 59 P CA 0.099 63.340 63.100 0.235 0.000 0.766 59 P CB 0.479 32.379 31.700 0.332 0.000 0.820 60 D N 2.271 122.754 120.400 0.137 0.000 2.350 60 D HA -0.100 4.540 4.640 -0.001 0.000 0.216 60 D C 1.431 177.769 176.300 0.064 0.000 0.968 60 D CA 0.831 54.886 54.000 0.091 0.000 0.894 60 D CB 0.066 40.893 40.800 0.045 0.000 0.909 60 D HN 0.431 nan 8.370 nan 0.000 0.520 61 R N -0.212 120.311 120.500 0.039 0.000 2.285 61 R HA 0.010 4.350 4.340 -0.001 0.000 0.213 61 R C 0.371 176.532 176.300 -0.232 0.000 1.068 61 R CA 0.272 56.301 56.100 -0.119 0.000 1.004 61 R CB 0.028 30.201 30.300 -0.213 0.000 0.873 61 R HN 0.072 nan 8.270 nan 0.000 0.467 62 F N 0.290 120.212 119.950 -0.046 0.000 2.384 62 F HA 0.211 4.738 4.527 -0.001 0.000 0.338 62 F C 0.784 176.530 175.800 -0.089 0.000 1.103 62 F CA -0.170 57.783 58.000 -0.080 0.000 1.157 62 F CB 1.481 40.453 39.000 -0.047 0.000 1.167 62 F HN -0.111 nan 8.300 nan 0.000 0.529 63 S N 0.841 116.568 115.700 0.045 0.000 2.611 63 S HA 0.768 5.237 4.470 -0.001 0.000 0.268 63 S C -1.081 173.483 174.600 -0.061 0.000 1.156 63 S CA -0.793 57.400 58.200 -0.011 0.000 0.817 63 S CB 1.723 64.904 63.200 -0.032 0.000 1.122 63 S HN 0.748 nan 8.310 nan 0.000 0.466 64 S N 0.053 115.738 115.700 -0.024 0.000 2.570 64 S HA 0.891 5.360 4.470 -0.001 0.000 0.270 64 S C -1.290 173.351 174.600 0.069 0.000 1.149 64 S CA 0.226 58.445 58.200 0.031 0.000 0.837 64 S CB 1.205 64.491 63.200 0.144 0.000 1.124 64 S HN 2.287 nan 8.310 nan 0.000 0.465 65 S N 1.340 117.119 115.700 0.132 0.000 2.611 65 S HA 0.962 5.431 4.470 -0.001 0.000 0.268 65 S C -0.169 174.549 174.600 0.196 0.000 1.156 65 S CA -0.085 58.185 58.200 0.116 0.000 0.817 65 S CB 0.751 63.985 63.200 0.056 0.000 1.122 65 S HN 2.178 nan 8.310 nan 0.000 0.466 66 G N 0.625 109.526 108.800 0.168 0.000 2.341 66 G HA2 0.516 4.475 3.960 -0.001 0.000 0.293 66 G HA3 0.516 4.475 3.960 -0.001 0.000 0.293 66 G C -0.383 174.595 174.900 0.129 0.000 1.298 66 G CA 0.035 45.238 45.100 0.170 0.000 0.868 66 G HN 1.846 nan 8.290 nan 0.000 0.540 67 S N -1.236 114.493 115.700 0.049 0.000 2.607 67 S HA 0.610 5.080 4.470 -0.001 0.000 0.272 67 S C 1.846 176.516 174.600 0.116 0.000 1.166 67 S CA 0.828 59.047 58.200 0.033 0.000 1.021 67 S CB 0.962 64.135 63.200 -0.045 0.000 1.113 67 S HN 2.048 nan 8.310 nan 0.000 0.531 68 G N -0.429 108.425 108.800 0.090 0.000 2.534 68 G HA2 0.078 4.037 3.960 -0.001 0.000 0.217 68 G HA3 0.078 4.037 3.960 -0.001 0.000 0.217 68 G C 1.132 176.132 174.900 0.167 0.000 1.128 68 G CA 1.066 46.276 45.100 0.183 0.000 0.784 68 G HN 0.970 nan 8.290 nan 0.000 0.542 69 T N -4.204 110.248 114.554 -0.170 0.000 2.954 69 T HA 0.224 4.574 4.350 -0.001 0.000 0.252 69 T C 0.093 174.250 174.700 -0.905 0.000 0.983 69 T CA -0.203 61.690 62.100 -0.346 0.000 0.941 69 T CB 0.858 69.632 68.868 -0.156 0.000 1.141 69 T HN 0.000 nan 8.240 nan 0.000 0.500 70 D N 1.077 120.889 120.400 -0.979 0.000 2.502 70 D HA 0.554 5.194 4.640 -0.001 0.000 0.249 70 D C -1.506 174.336 176.300 -0.763 0.000 1.092 70 D CA -0.278 53.245 54.000 -0.795 0.000 0.839 70 D CB 1.840 42.453 40.800 -0.311 0.000 1.264 70 D HN 0.228 nan 8.370 nan 0.000 0.511 71 F N -0.024 120.003 119.950 0.128 0.000 2.576 71 F HA 0.449 4.976 4.527 -0.001 0.000 0.313 71 F C 0.336 176.311 175.800 0.291 0.000 1.078 71 F CA -0.806 57.320 58.000 0.211 0.000 0.921 71 F CB 2.081 41.225 39.000 0.240 0.000 1.232 71 F HN -0.110 nan 8.300 nan 0.000 0.459 72 T N 3.118 117.922 114.554 0.416 0.000 2.890 72 T HA 0.441 4.790 4.350 -0.001 0.000 0.295 72 T C -1.113 173.616 174.700 0.047 0.000 0.993 72 T CA -0.414 61.815 62.100 0.215 0.000 0.979 72 T CB 1.391 70.308 68.868 0.082 0.000 0.967 72 T HN 0.548 nan 8.240 nan 0.000 0.441 73 L N 4.243 125.269 121.223 -0.328 0.000 2.331 73 L HA 0.555 4.894 4.340 -0.001 0.000 0.278 73 L C -0.080 176.541 176.870 -0.415 0.000 1.106 73 L CA 0.206 54.627 54.840 -0.698 0.000 0.824 73 L CB 0.237 41.342 42.059 -1.590 0.000 1.142 73 L HN 0.524 nan 8.230 nan 0.000 0.443 74 R N 5.974 126.300 120.500 -0.291 0.000 2.599 74 R HA 0.641 4.981 4.340 -0.001 0.000 0.295 74 R C -1.278 174.845 176.300 -0.295 0.000 0.963 74 R CA -0.718 55.235 56.100 -0.245 0.000 0.883 74 R CB 1.840 32.044 30.300 -0.159 0.000 1.171 74 R HN 0.621 nan 8.270 nan 0.000 0.450 75 I N 1.955 122.311 120.570 -0.358 0.000 2.448 75 I HA 0.177 4.346 4.170 -0.001 0.000 0.281 75 I C 0.274 176.178 176.117 -0.354 0.000 1.027 75 I CA -0.682 60.303 61.300 -0.524 0.000 1.111 75 I CB 1.770 39.359 38.000 -0.687 0.000 1.236 75 I HN 0.597 nan 8.210 nan 0.000 0.452 76 S N 4.918 120.441 115.700 -0.296 0.000 2.592 76 S HA 0.430 4.899 4.470 -0.001 0.000 0.271 76 S C 0.544 175.028 174.600 -0.192 0.000 1.326 76 S CA -0.633 57.449 58.200 -0.197 0.000 1.024 76 S CB 0.711 63.825 63.200 -0.143 0.000 0.921 76 S HN 0.728 nan 8.310 nan 0.000 0.527 77 R N -0.170 120.250 120.500 -0.133 0.000 3.022 77 R HA -0.110 4.229 4.340 -0.001 0.000 0.248 77 R C -0.725 175.505 176.300 -0.116 0.000 0.874 77 R CA 0.250 56.287 56.100 -0.104 0.000 0.626 77 R CB -2.223 28.029 30.300 -0.081 0.000 1.255 77 R HN 0.526 nan 8.270 nan 0.000 0.496 78 V N 1.861 121.703 119.914 -0.120 0.000 2.599 78 V HA -0.042 4.077 4.120 -0.001 0.000 0.300 78 V C 1.173 177.229 176.094 -0.064 0.000 1.034 78 V CA 0.735 62.966 62.300 -0.114 0.000 1.115 78 V CB 0.927 32.691 31.823 -0.098 0.000 0.934 78 V HN 0.353 nan 8.190 nan 0.000 0.485 79 E N 2.860 123.037 120.200 -0.038 0.000 2.222 79 E HA 0.541 4.890 4.350 -0.001 0.000 0.267 79 E C 0.929 177.537 176.600 0.012 0.000 0.963 79 E CA -0.239 56.156 56.400 -0.008 0.000 0.837 79 E CB 1.613 31.320 29.700 0.012 0.000 1.183 79 E HN 0.671 nan 8.360 nan 0.000 0.403 80 A N 2.011 124.831 122.820 0.001 0.000 2.024 80 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 80 A C 1.845 179.444 177.584 0.024 0.000 1.164 80 A CA 1.963 53.999 52.037 -0.002 0.000 0.643 80 A CB -0.692 18.293 19.000 -0.025 0.000 0.806 80 A HN 0.782 nan 8.150 nan 0.000 0.451 81 E N -0.301 119.924 120.200 0.042 0.000 2.347 81 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 81 E C 0.364 177.039 176.600 0.125 0.000 1.008 81 E CA 0.957 57.396 56.400 0.065 0.000 0.852 81 E CB -0.320 29.417 29.700 0.061 0.000 0.783 81 E HN 0.469 nan 8.360 nan 0.000 0.505 82 D N 1.261 121.761 120.400 0.166 0.000 2.371 82 D HA -0.032 4.607 4.640 -0.001 0.000 0.221 82 D C 0.660 177.133 176.300 0.289 0.000 0.986 82 D CA 0.267 54.446 54.000 0.299 0.000 0.899 82 D CB 0.071 41.037 40.800 0.278 0.000 0.902 82 D HN 0.077 nan 8.370 nan 0.000 0.530 83 V N -0.010 120.005 119.914 0.168 0.000 2.872 83 V HA 0.420 4.540 4.120 -0.001 0.000 0.307 83 V C 0.777 176.931 176.094 0.099 0.000 1.072 83 V CA 1.286 63.673 62.300 0.144 0.000 1.148 83 V CB 0.735 32.601 31.823 0.071 0.000 0.954 83 V HN 0.456 nan 8.190 nan 0.000 0.490 84 G N 5.285 114.139 108.800 0.090 0.000 2.356 84 G HA2 0.156 4.115 3.960 -0.001 0.000 0.288 84 G HA3 0.156 4.115 3.960 -0.001 0.000 0.288 84 G C -1.463 173.398 174.900 -0.065 0.000 1.302 84 G CA -0.581 44.497 45.100 -0.037 0.000 0.887 84 G HN 0.754 nan 8.290 nan 0.000 0.521 85 I N 0.609 121.070 120.570 -0.182 0.000 2.378 85 I HA 0.417 4.587 4.170 -0.001 0.000 0.291 85 I C -1.011 174.881 176.117 -0.375 0.000 0.992 85 I CA -0.679 60.490 61.300 -0.217 0.000 1.154 85 I CB 1.624 39.490 38.000 -0.223 0.000 1.315 85 I HN 0.392 nan 8.210 nan 0.000 0.448 86 Y N 5.536 125.730 120.300 -0.176 0.000 2.331 86 Y HA 0.439 4.989 4.550 -0.001 0.000 0.338 86 Y C -0.624 175.282 175.900 0.010 0.000 0.992 86 Y CA -0.463 57.646 58.100 0.014 0.000 1.121 86 Y CB 1.100 39.603 38.460 0.072 0.000 1.184 86 Y HN 0.338 nan 8.280 nan 0.000 0.469 87 Y N 2.083 122.675 120.300 0.487 0.000 2.352 87 Y HA 0.487 5.036 4.550 -0.001 0.000 0.339 87 Y C 0.267 176.403 175.900 0.392 0.000 0.992 87 Y CA -1.369 56.981 58.100 0.417 0.000 1.100 87 Y CB 1.129 39.791 38.460 0.336 0.000 1.192 87 Y HN 0.706 nan 8.280 nan 0.000 0.458 88 c N 1.001 119.715 118.600 0.190 0.000 2.382 88 c HA 1.008 5.578 4.570 -0.001 0.000 0.363 88 c C 0.165 174.232 174.090 -0.038 0.000 1.213 88 c CA -0.649 55.468 56.329 -0.352 0.000 2.363 88 c CB 0.175 42.207 42.510 -0.797 0.000 2.397 88 c HN 1.029 nan 8.230 nan 0.000 0.573 89 A N 1.279 124.007 122.820 -0.153 0.000 2.610 89 A HA 0.850 5.169 4.320 -0.001 0.000 0.291 89 A C -0.807 176.687 177.584 -0.150 0.000 1.086 89 A CA -0.536 51.355 52.037 -0.244 0.000 0.677 89 A CB 1.069 19.838 19.000 -0.384 0.000 1.278 89 A HN 1.356 nan 8.150 nan 0.000 0.414 90 H N -0.091 118.875 119.070 -0.174 0.000 2.797 90 H HA 0.744 5.299 4.556 -0.001 0.000 0.362 90 H C -1.369 173.905 175.328 -0.090 0.000 1.183 90 H CA -0.563 55.465 56.048 -0.033 0.000 1.197 90 H CB 1.907 31.649 29.762 -0.033 0.000 1.835 90 H HN 0.655 nan 8.280 nan 0.000 0.567 91 N N 1.039 119.861 118.700 0.202 0.000 2.703 91 N HA 0.079 4.819 4.740 -0.001 0.000 0.283 91 N C 0.015 175.612 175.510 0.146 0.000 1.851 91 N CA -0.218 52.891 53.050 0.099 0.000 0.826 91 N CB 0.296 38.738 38.487 -0.075 0.000 1.239 91 N HN 0.439 nan 8.380 nan 0.000 0.495 92 V N -2.602 117.459 119.914 0.245 0.000 3.528 92 V HA 0.421 4.540 4.120 -0.001 0.000 0.294 92 V C 0.197 176.276 176.094 -0.026 0.000 1.404 92 V CA 0.332 62.631 62.300 -0.001 0.000 1.065 92 V CB -0.790 31.000 31.823 -0.054 0.000 0.904 92 V HN 0.508 nan 8.190 nan 0.000 0.435 93 E N 0.018 120.250 120.200 0.053 0.000 2.429 93 E HA 0.545 4.894 4.350 -0.001 0.000 0.280 93 E C -1.628 175.023 176.600 0.086 0.000 1.068 93 E CA -1.113 55.303 56.400 0.026 0.000 0.837 93 E CB 1.472 31.156 29.700 -0.027 0.000 1.357 93 E HN 0.180 nan 8.360 nan 0.000 0.455 94 L N 1.265 122.508 121.223 0.034 0.000 2.343 94 L HA 0.527 4.867 4.340 -0.001 0.000 0.275 94 L C -1.960 174.931 176.870 0.035 0.000 1.056 94 L CA -2.117 52.741 54.840 0.029 0.000 0.804 94 L CB 0.973 43.033 42.059 0.002 0.000 1.203 94 L HN 0.498 nan 8.230 nan 0.000 0.440 95 P HA 0.160 nan 4.420 nan 0.000 0.271 95 P C -0.953 176.373 177.300 0.043 0.000 1.216 95 P CA -0.388 62.732 63.100 0.032 0.000 0.776 95 P CB 0.592 32.312 31.700 0.033 0.000 0.881 96 R N 1.199 121.664 120.500 -0.059 0.000 2.491 96 R HA 0.384 4.724 4.340 -0.001 0.000 0.283 96 R C 0.743 176.863 176.300 -0.300 0.000 1.072 96 R CA 0.176 56.102 56.100 -0.289 0.000 1.048 96 R CB 0.173 30.274 30.300 -0.331 0.000 0.983 96 R HN 0.584 nan 8.270 nan 0.000 0.450 97 T N -0.433 113.805 114.554 -0.527 0.000 2.906 97 T HA 0.630 4.979 4.350 -0.001 0.000 0.295 97 T C -0.683 173.710 174.700 -0.512 0.000 1.061 97 T CA -0.815 61.139 62.100 -0.243 0.000 1.000 97 T CB 1.125 70.032 68.868 0.066 0.000 1.103 97 T HN 0.265 nan 8.240 nan 0.000 0.486 98 F N 0.192 120.112 119.950 -0.050 0.000 2.538 98 F HA 0.728 5.255 4.527 -0.001 0.000 0.325 98 F C 1.198 177.051 175.800 0.087 0.000 1.066 98 F CA -0.691 57.306 58.000 -0.005 0.000 0.946 98 F CB 1.689 40.647 39.000 -0.070 0.000 1.199 98 F HN 1.027 nan 8.300 nan 0.000 0.473 99 G N -0.001 108.997 108.800 0.330 0.000 2.667 99 G HA2 0.362 4.322 3.960 -0.001 0.000 0.250 99 G HA3 0.362 4.322 3.960 -0.001 0.000 0.250 99 G C 0.992 176.101 174.900 0.349 0.000 1.212 99 G CA -0.197 45.070 45.100 0.278 0.000 0.874 99 G HN 0.954 nan 8.290 nan 0.000 0.561 100 G N -1.188 107.747 108.800 0.224 0.000 2.559 100 G HA2 0.444 4.404 3.960 -0.001 0.000 0.216 100 G HA3 0.444 4.404 3.960 -0.001 0.000 0.216 100 G C 1.004 175.978 174.900 0.124 0.000 1.126 100 G CA 0.969 46.181 45.100 0.188 0.000 0.778 100 G HN 2.022 nan 8.290 nan 0.000 0.543 101 G N -1.697 107.087 108.800 -0.027 0.000 3.039 101 G HA2 0.123 4.083 3.960 -0.001 0.000 0.686 101 G HA3 0.123 4.083 3.960 -0.001 0.000 0.686 101 G C -0.530 174.213 174.900 -0.261 0.000 1.066 101 G CA -0.355 44.436 45.100 -0.515 0.000 0.774 101 G HN 0.542 nan 8.290 nan 0.000 0.591 102 T N 2.463 116.914 114.554 -0.173 0.000 2.786 102 T HA 0.516 4.865 4.350 -0.001 0.000 0.283 102 T C 0.422 175.084 174.700 -0.063 0.000 0.992 102 T CA -0.542 61.501 62.100 -0.095 0.000 0.954 102 T CB 1.576 70.470 68.868 0.042 0.000 0.934 102 T HN 0.722 nan 8.240 nan 0.000 0.440 103 K N 3.292 123.591 120.400 -0.168 0.000 2.312 103 K HA 0.369 4.688 4.320 -0.001 0.000 0.287 103 K C -0.349 176.339 176.600 0.147 0.000 1.062 103 K CA -0.738 55.542 56.287 -0.012 0.000 0.934 103 K CB 0.362 32.829 32.500 -0.055 0.000 1.027 103 K HN 0.371 nan 8.250 nan 0.000 0.478 104 L N 4.216 125.578 121.223 0.231 0.000 2.313 104 L HA 0.211 4.551 4.340 -0.001 0.000 0.282 104 L C -0.720 176.272 176.870 0.204 0.000 1.092 104 L CA 0.260 55.223 54.840 0.205 0.000 0.831 104 L CB 0.783 43.004 42.059 0.270 0.000 1.159 104 L HN 0.625 nan 8.230 nan 0.000 0.442 105 E N 5.450 125.765 120.200 0.191 0.000 2.092 105 E HA 0.359 4.709 4.350 -0.001 0.000 0.271 105 E C -1.060 175.641 176.600 0.168 0.000 0.919 105 E CA -0.479 56.055 56.400 0.224 0.000 0.760 105 E CB 0.437 30.283 29.700 0.244 0.000 1.106 105 E HN 0.465 nan 8.360 nan 0.000 0.408 106 I N 4.086 124.751 120.570 0.158 0.000 2.395 106 I HA 0.241 4.410 4.170 -0.001 0.000 0.289 106 I C 0.361 176.533 176.117 0.090 0.000 1.023 106 I CA -0.442 60.907 61.300 0.081 0.000 1.350 106 I CB 0.891 38.903 38.000 0.019 0.000 1.409 106 I HN 0.537 nan 8.210 nan 0.000 0.507 107 K N 7.867 128.283 120.400 0.028 0.000 2.235 107 K HA 0.661 4.980 4.320 -0.001 0.000 0.266 107 K C -0.483 175.994 176.600 -0.205 0.000 0.980 107 K CA -0.599 55.690 56.287 0.003 0.000 0.849 107 K CB 1.486 34.044 32.500 0.096 0.000 1.098 107 K HN 0.813 nan 8.250 nan 0.000 0.445 108 R N 1.940 122.107 120.500 -0.555 0.000 2.947 108 R HA 0.653 4.993 4.340 -0.001 0.000 0.253 108 R C -1.081 175.024 176.300 -0.324 0.000 1.208 108 R CA -1.083 54.755 56.100 -0.436 0.000 1.012 108 R CB 0.483 30.511 30.300 -0.453 0.000 1.267 108 R HN 0.469 nan 8.270 nan 0.000 0.473 109 A N 1.203 123.936 122.820 -0.145 0.000 2.540 109 A HA 0.132 4.452 4.320 -0.001 0.000 0.239 109 A C -0.612 177.043 177.584 0.119 0.000 1.061 109 A CA 0.011 52.050 52.037 0.003 0.000 0.758 109 A CB -0.363 18.643 19.000 0.010 0.000 0.991 109 A HN 0.632 nan 8.150 nan 0.000 0.502 110 D N 0.440 120.985 120.400 0.241 0.000 2.449 110 D HA 0.441 5.081 4.640 -0.001 0.000 0.236 110 D C 0.159 176.630 176.300 0.285 0.000 1.149 110 D CA 1.647 55.861 54.000 0.357 0.000 0.878 110 D CB 0.753 41.704 40.800 0.250 0.000 1.198 110 D HN 0.820 nan 8.370 nan 0.000 0.446 111 A N 0.755 123.791 122.820 0.360 0.000 2.465 111 A HA 0.653 4.973 4.320 -0.001 0.000 0.292 111 A C -0.469 177.264 177.584 0.248 0.000 1.041 111 A CA -0.657 51.533 52.037 0.256 0.000 0.718 111 A CB 1.234 20.361 19.000 0.211 0.000 1.266 111 A HN 0.568 nan 8.150 nan 0.000 0.403 112 A N 3.976 126.895 122.820 0.164 0.000 2.445 112 A HA 0.657 4.976 4.320 -0.001 0.000 0.242 112 A C -2.142 175.454 177.584 0.020 0.000 1.075 112 A CA -0.998 51.080 52.037 0.068 0.000 0.777 112 A CB -0.422 18.627 19.000 0.082 0.000 1.013 112 A HN 0.591 nan 8.150 nan 0.000 0.493 113 P HA 0.149 nan 4.420 nan 0.000 0.275 113 P C -0.421 176.908 177.300 0.049 0.000 1.227 113 P CA 0.073 63.193 63.100 0.035 0.000 0.781 113 P CB 0.470 32.078 31.700 -0.153 0.000 0.906 114 T N 2.463 117.077 114.554 0.099 0.000 2.737 114 T HA 0.235 4.584 4.350 -0.001 0.000 0.296 114 T C 0.345 175.101 174.700 0.092 0.000 0.922 114 T CA -0.181 61.968 62.100 0.080 0.000 1.079 114 T CB 0.037 68.957 68.868 0.088 0.000 0.892 114 T HN 0.097 nan 8.240 nan 0.000 0.514 115 V N 3.740 123.683 119.914 0.049 0.000 2.472 115 V HA 0.563 4.683 4.120 -0.001 0.000 0.290 115 V C 0.213 176.328 176.094 0.035 0.000 1.037 115 V CA -0.585 61.738 62.300 0.039 0.000 0.908 115 V CB 1.701 33.507 31.823 -0.027 0.000 0.985 115 V HN 0.911 nan 8.190 nan 0.000 0.454 116 S N 4.538 120.278 115.700 0.066 0.000 2.571 116 S HA 0.695 5.164 4.470 -0.001 0.000 0.284 116 S C -0.723 173.763 174.600 -0.191 0.000 1.128 116 S CA -0.386 57.783 58.200 -0.051 0.000 0.970 116 S CB 1.872 65.170 63.200 0.163 0.000 1.039 116 S HN 0.676 nan 8.310 nan 0.000 0.485 117 I N 2.574 122.873 120.570 -0.451 0.000 2.646 117 I HA 0.730 4.900 4.170 -0.001 0.000 0.299 117 I C -1.941 173.721 176.117 -0.758 0.000 1.036 117 I CA -1.067 60.041 61.300 -0.321 0.000 1.074 117 I CB 1.190 39.190 38.000 -0.000 0.000 1.258 117 I HN 0.590 nan 8.210 nan 0.000 0.430 118 F N 6.289 126.189 119.950 -0.083 0.000 2.557 118 F HA 0.530 5.056 4.527 -0.001 0.000 0.316 118 F C -2.350 173.234 175.800 -0.361 0.000 1.141 118 F CA -1.980 55.894 58.000 -0.211 0.000 0.922 118 F CB 1.354 40.260 39.000 -0.157 0.000 1.194 118 F HN 0.226 nan 8.300 nan 0.000 0.443 119 P HA 0.291 nan 4.420 nan 0.000 0.274 119 P C -2.669 174.459 177.300 -0.286 0.000 1.256 119 P CA -1.658 61.086 63.100 -0.593 0.000 0.795 119 P CB -0.032 31.214 31.700 -0.756 0.000 1.038 120 P HA 0.034 nan 4.420 nan 0.000 0.266 120 P C 0.082 177.270 177.300 -0.186 0.000 1.195 120 P CA 0.254 63.161 63.100 -0.321 0.000 0.768 120 P CB 0.024 31.398 31.700 -0.545 0.000 0.838 121 S N 0.802 116.422 115.700 -0.135 0.000 2.603 121 S HA 0.103 4.573 4.470 -0.001 0.000 0.268 121 S C 1.470 176.033 174.600 -0.062 0.000 1.317 121 S CA 0.118 58.271 58.200 -0.079 0.000 1.012 121 S CB 0.442 63.601 63.200 -0.068 0.000 0.926 121 S HN 0.483 nan 8.310 nan 0.000 0.539 122 S N 1.101 116.783 115.700 -0.030 0.000 2.400 122 S HA -0.200 4.269 4.470 -0.001 0.000 0.232 122 S C 1.385 175.972 174.600 -0.022 0.000 1.025 122 S CA 1.317 59.509 58.200 -0.014 0.000 0.993 122 S CB -0.803 62.397 63.200 -0.000 0.000 0.808 122 S HN 0.799 nan 8.310 nan 0.000 0.478 123 E N 1.621 121.804 120.200 -0.029 0.000 2.023 123 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 123 E C 2.315 178.891 176.600 -0.039 0.000 1.003 123 E CA 1.669 58.051 56.400 -0.030 0.000 0.809 123 E CB -0.416 29.264 29.700 -0.033 0.000 0.755 123 E HN 0.797 nan 8.360 nan 0.000 0.449 124 Q N 0.313 120.078 119.800 -0.058 0.000 2.084 124 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 124 Q C 2.130 178.091 176.000 -0.065 0.000 0.978 124 Q CA 1.237 56.997 55.803 -0.071 0.000 0.844 124 Q CB -0.143 28.532 28.738 -0.105 0.000 0.898 124 Q HN 0.297 nan 8.270 nan 0.000 0.426 125 L N 0.135 121.321 121.223 -0.062 0.000 2.083 125 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 125 L C 2.457 179.320 176.870 -0.011 0.000 1.083 125 L CA 1.597 56.416 54.840 -0.035 0.000 0.752 125 L CB -0.578 41.475 42.059 -0.010 0.000 0.899 125 L HN 0.309 nan 8.230 nan 0.000 0.433 126 T N -1.026 113.521 114.554 -0.011 0.000 2.803 126 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 126 T C 2.016 176.710 174.700 -0.010 0.000 1.052 126 T CA 1.651 63.747 62.100 -0.006 0.000 1.136 126 T CB -0.131 68.733 68.868 -0.007 0.000 0.864 126 T HN 0.326 nan 8.240 nan 0.000 0.467 127 S N -0.056 115.633 115.700 -0.019 0.000 2.453 127 S HA 0.240 4.709 4.470 -0.001 0.000 0.231 127 S C 1.955 176.545 174.600 -0.017 0.000 1.005 127 S CA 0.833 59.021 58.200 -0.020 0.000 0.949 127 S CB -0.107 63.076 63.200 -0.028 0.000 0.774 127 S HN 0.767 nan 8.310 nan 0.000 0.510 128 G N 0.395 109.185 108.800 -0.017 0.000 2.192 128 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.193 128 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.193 128 G C 0.171 175.062 174.900 -0.016 0.000 0.999 128 G CA -0.366 44.730 45.100 -0.008 0.000 0.659 128 G HN 0.836 nan 8.290 nan 0.000 0.503 129 G N -0.694 108.082 108.800 -0.040 0.000 2.552 129 G HA2 0.877 4.836 3.960 -0.001 0.000 0.324 129 G HA3 0.877 4.836 3.960 -0.001 0.000 0.324 129 G C -0.352 174.482 174.900 -0.111 0.000 1.217 129 G CA -0.141 44.921 45.100 -0.063 0.000 0.989 129 G HN 1.658 nan 8.290 nan 0.000 0.490 130 A N 0.205 122.927 122.820 -0.163 0.000 2.547 130 A HA 0.663 4.983 4.320 -0.001 0.000 0.279 130 A C -0.437 176.950 177.584 -0.329 0.000 1.088 130 A CA -0.416 51.432 52.037 -0.314 0.000 0.796 130 A CB 0.991 19.761 19.000 -0.384 0.000 1.308 130 A HN 0.728 nan 8.150 nan 0.000 0.415 131 S N 0.884 116.393 115.700 -0.318 0.000 2.454 131 S HA 0.634 5.104 4.470 -0.001 0.000 0.306 131 S C -0.089 174.331 174.600 -0.299 0.000 1.100 131 S CA -0.530 57.500 58.200 -0.284 0.000 1.087 131 S CB 1.592 64.668 63.200 -0.206 0.000 1.019 131 S HN 0.653 nan 8.310 nan 0.000 0.480 132 V N 3.643 123.369 119.914 -0.313 0.000 2.472 132 V HA 0.530 4.649 4.120 -0.001 0.000 0.290 132 V C -0.243 175.812 176.094 -0.065 0.000 1.037 132 V CA -0.593 61.611 62.300 -0.160 0.000 0.908 132 V CB 1.573 33.340 31.823 -0.094 0.000 0.985 132 V HN 0.671 nan 8.190 nan 0.000 0.454 133 V N 3.353 123.327 119.914 0.100 0.000 2.628 133 V HA 0.492 4.612 4.120 -0.001 0.000 0.306 133 V C -0.406 175.798 176.094 0.183 0.000 1.045 133 V CA -0.525 61.809 62.300 0.056 0.000 0.905 133 V CB 1.900 33.579 31.823 -0.241 0.000 0.997 133 V HN 1.000 nan 8.190 nan 0.000 0.436 134 c N 5.813 124.471 118.600 0.097 0.000 2.397 134 c HA 0.732 5.302 4.570 -0.001 0.000 0.325 134 c C -0.842 173.192 174.090 -0.094 0.000 1.201 134 c CA -0.664 55.665 56.329 -0.001 0.000 1.377 134 c CB -0.196 42.249 42.510 -0.107 0.000 2.038 134 c HN 0.666 nan 8.230 nan 0.000 0.457 135 F N 5.886 125.966 119.950 0.217 0.000 2.408 135 F HA 0.671 5.197 4.527 -0.001 0.000 0.344 135 F C -0.009 175.857 175.800 0.111 0.000 1.112 135 F CA -0.924 57.171 58.000 0.157 0.000 1.096 135 F CB 1.172 40.290 39.000 0.196 0.000 1.129 135 F HN 0.250 nan 8.300 nan 0.000 0.486 136 L N 4.753 126.160 121.223 0.306 0.000 2.353 136 L HA 0.427 4.766 4.340 -0.001 0.000 0.270 136 L C -0.621 176.483 176.870 0.390 0.000 1.003 136 L CA -0.428 54.544 54.840 0.220 0.000 0.862 136 L CB 0.667 42.756 42.059 0.049 0.000 1.221 136 L HN 0.435 nan 8.230 nan 0.000 0.430 137 N N 1.876 120.762 118.700 0.311 0.000 2.319 137 N HA 0.404 5.143 4.740 -0.001 0.000 0.305 137 N C -0.260 175.383 175.510 0.222 0.000 1.103 137 N CA -0.843 52.355 53.050 0.247 0.000 0.815 137 N CB 1.354 39.916 38.487 0.125 0.000 1.288 137 N HN 0.399 nan 8.380 nan 0.000 0.493 138 N N -0.385 118.364 118.700 0.081 0.000 2.727 138 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 138 N C -1.269 174.302 175.510 0.101 0.000 1.040 138 N CA 0.606 53.668 53.050 0.020 0.000 0.712 138 N CB -1.593 36.916 38.487 0.035 0.000 0.912 138 N HN 0.474 nan 8.380 nan 0.000 0.545 139 F N -1.892 118.117 119.950 0.098 0.000 2.483 139 F HA 0.814 5.340 4.527 -0.001 0.000 0.329 139 F C -0.106 175.876 175.800 0.302 0.000 1.064 139 F CA -1.382 56.654 58.000 0.061 0.000 0.986 139 F CB 1.115 39.977 39.000 -0.230 0.000 1.218 139 F HN 0.025 nan 8.300 nan 0.000 0.484 140 Y N 1.819 122.370 120.300 0.419 0.000 2.479 140 Y HA 0.538 5.087 4.550 -0.001 0.000 0.338 140 Y C -2.970 173.224 175.900 0.490 0.000 1.055 140 Y CA -2.549 55.812 58.100 0.435 0.000 1.023 140 Y CB 2.424 41.046 38.460 0.271 0.000 1.287 140 Y HN 0.431 nan 8.280 nan 0.000 0.447 141 P HA 0.118 nan 4.420 nan 0.000 0.275 141 P C -0.126 177.061 177.300 -0.188 0.000 1.270 141 P CA -0.040 62.517 63.100 -0.905 0.000 0.791 141 P CB 0.698 31.995 31.700 -0.671 0.000 1.089 142 K N -0.431 119.661 120.400 -0.514 0.000 2.288 142 K HA -0.013 4.307 4.320 -0.001 0.000 0.201 142 K C -0.273 176.311 176.600 -0.027 0.000 1.048 142 K CA 1.080 57.008 56.287 -0.598 0.000 0.956 142 K CB -0.350 31.376 32.500 -1.290 0.000 0.746 142 K HN 0.295 nan 8.250 nan 0.000 0.461 143 D N 1.531 121.889 120.400 -0.070 0.000 2.351 143 D HA 0.262 4.902 4.640 -0.001 0.000 0.251 143 D C -0.498 175.838 176.300 0.061 0.000 1.137 143 D CA 0.165 54.147 54.000 -0.030 0.000 0.879 143 D CB 1.437 42.168 40.800 -0.115 0.000 1.181 143 D HN 0.210 nan 8.370 nan 0.000 0.448 144 I N 1.411 122.017 120.570 0.060 0.000 2.842 144 I HA 0.175 4.345 4.170 -0.001 0.000 0.297 144 I C -1.820 174.326 176.117 0.047 0.000 1.380 144 I CA -0.639 60.659 61.300 -0.003 0.000 1.018 144 I CB 2.082 39.915 38.000 -0.278 0.000 1.311 144 I HN 0.160 nan 8.210 nan 0.000 0.439 145 N N 5.804 124.504 118.700 0.000 0.000 2.296 145 N HA 0.613 5.353 4.740 -0.001 0.000 0.294 145 N C -1.579 173.917 175.510 -0.023 0.000 1.033 145 N CA -0.471 52.593 53.050 0.022 0.000 0.839 145 N CB 2.851 41.341 38.487 0.005 0.000 1.395 145 N HN 0.222 nan 8.380 nan 0.000 0.479 146 V N 1.391 121.299 119.914 -0.009 0.000 2.540 146 V HA 0.427 4.546 4.120 -0.001 0.000 0.302 146 V C -0.023 176.023 176.094 -0.081 0.000 1.035 146 V CA -0.739 61.502 62.300 -0.098 0.000 0.873 146 V CB 2.282 34.029 31.823 -0.127 0.000 0.992 146 V HN 0.564 nan 8.190 nan 0.000 0.428 147 K N 3.203 123.512 120.400 -0.153 0.000 2.324 147 K HA 0.524 4.843 4.320 -0.001 0.000 0.253 147 K C -1.900 174.590 176.600 -0.182 0.000 0.932 147 K CA -0.609 55.632 56.287 -0.076 0.000 0.799 147 K CB 1.797 34.276 32.500 -0.035 0.000 1.154 147 K HN 0.624 nan 8.250 nan 0.000 0.425 148 W N 3.116 124.420 121.300 0.007 0.000 2.520 148 W HA 0.408 5.068 4.660 -0.001 0.000 0.323 148 W C -0.355 176.162 176.519 -0.003 0.000 1.062 148 W CA -0.562 56.790 57.345 0.012 0.000 1.215 148 W CB 1.628 31.101 29.460 0.022 0.000 1.340 148 W HN 0.341 nan 8.180 nan 0.000 0.516 149 K N 3.457 124.000 120.400 0.238 0.000 2.259 149 K HA 0.662 4.981 4.320 -0.001 0.000 0.252 149 K C -0.940 175.712 176.600 0.087 0.000 0.936 149 K CA -0.785 55.569 56.287 0.112 0.000 0.810 149 K CB 2.161 34.677 32.500 0.027 0.000 1.143 149 K HN 0.326 nan 8.250 nan 0.000 0.427 150 I N 2.506 123.051 120.570 -0.042 0.000 2.389 150 I HA 0.129 4.298 4.170 -0.001 0.000 0.288 150 I C -0.577 175.397 176.117 -0.239 0.000 0.999 150 I CA -0.468 60.682 61.300 -0.250 0.000 1.129 150 I CB 1.606 39.391 38.000 -0.358 0.000 1.288 150 I HN 0.671 nan 8.210 nan 0.000 0.444 151 D N 5.337 125.570 120.400 -0.279 0.000 2.751 151 D HA -0.207 4.432 4.640 -0.001 0.000 0.233 151 D C 1.164 177.408 176.300 -0.094 0.000 1.149 151 D CA 1.685 55.589 54.000 -0.161 0.000 0.682 151 D CB -0.896 39.859 40.800 -0.076 0.000 1.068 151 D HN 1.152 nan 8.370 nan 0.000 0.429 152 G N -1.605 107.143 108.800 -0.086 0.000 2.253 152 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.251 152 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.251 152 G C 0.455 175.337 174.900 -0.030 0.000 0.998 152 G CA 0.454 45.524 45.100 -0.050 0.000 0.621 152 G HN 0.561 nan 8.290 nan 0.000 0.524 153 S N 0.991 116.672 115.700 -0.031 0.000 2.513 153 S HA 0.458 4.928 4.470 -0.001 0.000 0.276 153 S C 0.238 174.839 174.600 0.002 0.000 1.254 153 S CA -0.371 57.821 58.200 -0.014 0.000 1.053 153 S CB 1.710 64.901 63.200 -0.015 0.000 0.958 153 S HN 0.495 nan 8.310 nan 0.000 0.491 154 E N 1.767 121.979 120.200 0.019 0.000 2.414 154 E HA 0.050 4.399 4.350 -0.001 0.000 0.263 154 E C -0.097 176.533 176.600 0.051 0.000 1.000 154 E CA -0.095 56.334 56.400 0.048 0.000 0.914 154 E CB 0.450 30.176 29.700 0.043 0.000 0.948 154 E HN 0.304 nan 8.360 nan 0.000 0.444 155 R N 3.309 123.862 120.500 0.089 0.000 2.388 155 R HA 0.120 4.460 4.340 -0.001 0.000 0.314 155 R C 0.292 176.639 176.300 0.080 0.000 0.959 155 R CA -0.127 56.008 56.100 0.057 0.000 0.851 155 R CB 0.865 31.180 30.300 0.026 0.000 1.168 155 R HN 0.602 nan 8.270 nan 0.000 0.472 156 Q N 1.806 121.638 119.800 0.053 0.000 2.259 156 Q HA 0.158 4.497 4.340 -0.001 0.000 0.201 156 Q C -0.208 175.810 176.000 0.031 0.000 0.938 156 Q CA 0.382 56.222 55.803 0.061 0.000 0.872 156 Q CB 0.288 29.058 28.738 0.053 0.000 0.971 156 Q HN 0.561 nan 8.270 nan 0.000 0.494 157 N N 0.560 119.265 118.700 0.008 0.000 2.530 157 N HA 0.151 4.890 4.740 -0.001 0.000 0.273 157 N C 0.770 176.252 175.510 -0.046 0.000 1.173 157 N CA 1.070 54.115 53.050 -0.009 0.000 0.967 157 N CB 1.115 39.599 38.487 -0.005 0.000 1.109 157 N HN 0.384 nan 8.380 nan 0.000 0.453 158 G N -0.284 108.486 108.800 -0.050 0.000 2.141 158 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.242 158 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.242 158 G C -0.262 174.556 174.900 -0.137 0.000 0.982 158 G CA -0.044 45.003 45.100 -0.089 0.000 0.662 158 G HN 0.458 nan 8.290 nan 0.000 0.527 159 V N 0.840 120.694 119.914 -0.100 0.000 2.439 159 V HA 0.697 4.817 4.120 -0.001 0.000 0.282 159 V C 0.452 176.528 176.094 -0.029 0.000 1.039 159 V CA -0.532 61.709 62.300 -0.097 0.000 0.913 159 V CB 1.841 33.662 31.823 -0.003 0.000 0.983 159 V HN 0.397 nan 8.190 nan 0.000 0.460 160 L N 5.724 126.923 121.223 -0.040 0.000 2.377 160 L HA 0.587 4.927 4.340 -0.001 0.000 0.270 160 L C -0.552 176.287 176.870 -0.051 0.000 0.991 160 L CA -0.222 54.601 54.840 -0.028 0.000 0.851 160 L CB 1.058 43.092 42.059 -0.042 0.000 1.218 160 L HN 0.609 nan 8.230 nan 0.000 0.420 161 N N 2.588 121.226 118.700 -0.102 0.000 2.443 161 N HA 0.485 5.224 4.740 -0.001 0.000 0.295 161 N C -1.163 174.021 175.510 -0.543 0.000 1.076 161 N CA -0.390 52.442 53.050 -0.363 0.000 0.919 161 N CB 2.165 40.350 38.487 -0.503 0.000 1.176 161 N HN 0.426 nan 8.380 nan 0.000 0.487 162 S N 0.667 115.954 115.700 -0.687 0.000 2.546 162 S HA 0.656 5.126 4.470 -0.001 0.000 0.274 162 S C -1.815 172.505 174.600 -0.466 0.000 1.121 162 S CA -0.723 57.233 58.200 -0.408 0.000 0.887 162 S CB 0.915 64.067 63.200 -0.081 0.000 1.094 162 S HN 0.417 nan 8.310 nan 0.000 0.474 163 W N 2.807 124.196 121.300 0.148 0.000 2.785 163 W HA 0.342 5.001 4.660 -0.001 0.000 0.333 163 W C 0.269 176.874 176.519 0.143 0.000 1.062 163 W CA -0.773 56.674 57.345 0.170 0.000 1.233 163 W CB 1.522 31.084 29.460 0.170 0.000 1.413 163 W HN 0.784 nan 8.180 nan 0.000 0.489 164 T N -1.165 113.581 114.554 0.320 0.000 2.849 164 T HA 0.201 4.550 4.350 -0.001 0.000 0.284 164 T C 0.196 175.046 174.700 0.250 0.000 1.004 164 T CA -0.546 61.679 62.100 0.208 0.000 1.021 164 T CB 1.518 70.444 68.868 0.096 0.000 1.013 164 T HN 0.197 nan 8.240 nan 0.000 0.527 165 D N 0.391 120.890 120.400 0.165 0.000 2.393 165 D HA 0.098 4.738 4.640 -0.001 0.000 0.246 165 D C 0.351 176.642 176.300 -0.015 0.000 1.275 165 D CA -0.302 53.791 54.000 0.155 0.000 0.979 165 D CB 0.396 41.260 40.800 0.107 0.000 1.101 165 D HN 0.688 nan 8.370 nan 0.000 0.505 166 Q N 0.700 120.420 119.800 -0.132 0.000 2.274 166 Q HA -0.008 4.331 4.340 -0.001 0.000 0.280 166 Q C -0.704 175.138 176.000 -0.264 0.000 1.047 166 Q CA -0.099 55.392 55.803 -0.520 0.000 0.907 166 Q CB 0.500 29.020 28.738 -0.364 0.000 1.171 166 Q HN 0.241 nan 8.270 nan 0.000 0.381 167 D N 1.511 121.735 120.400 -0.294 0.000 2.424 167 D HA 0.006 4.645 4.640 -0.001 0.000 0.244 167 D C 0.200 176.434 176.300 -0.110 0.000 1.134 167 D CA 0.307 54.212 54.000 -0.158 0.000 0.881 167 D CB 0.991 41.703 40.800 -0.147 0.000 1.191 167 D HN 0.504 nan 8.370 nan 0.000 0.445 168 S N 2.629 118.292 115.700 -0.062 0.000 2.507 168 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 168 S C 1.424 176.006 174.600 -0.030 0.000 0.988 168 S CA 0.531 58.712 58.200 -0.031 0.000 0.944 168 S CB 0.080 63.273 63.200 -0.012 0.000 0.762 168 S HN 0.460 nan 8.310 nan 0.000 0.526 169 K N 1.083 121.456 120.400 -0.044 0.000 2.286 169 K HA 0.068 4.387 4.320 -0.001 0.000 0.203 169 K C 1.043 177.615 176.600 -0.046 0.000 1.078 169 K CA 1.215 57.479 56.287 -0.037 0.000 0.957 169 K CB -0.100 32.380 32.500 -0.034 0.000 1.018 169 K HN 0.409 nan 8.250 nan 0.000 0.484 170 D N -0.950 119.413 120.400 -0.062 0.000 2.433 170 D HA 0.073 4.713 4.640 -0.001 0.000 0.211 170 D C -0.094 176.150 176.300 -0.094 0.000 1.114 170 D CA 0.058 54.020 54.000 -0.065 0.000 0.837 170 D CB 0.523 41.294 40.800 -0.049 0.000 0.984 170 D HN -0.107 nan 8.370 nan 0.000 0.505 171 S N -0.820 114.807 115.700 -0.121 0.000 3.490 171 S HA -0.162 4.307 4.470 -0.001 0.000 0.301 171 S C 0.534 175.019 174.600 -0.191 0.000 1.233 171 S CA 1.044 59.146 58.200 -0.162 0.000 0.914 171 S CB -2.526 60.584 63.200 -0.150 0.000 1.047 171 S HN 0.861 nan 8.310 nan 0.000 0.602 172 T N -1.445 112.993 114.554 -0.193 0.000 2.910 172 T HA 0.793 5.143 4.350 -0.001 0.000 0.279 172 T C -0.361 174.079 174.700 -0.433 0.000 0.989 172 T CA -0.632 61.389 62.100 -0.132 0.000 0.968 172 T CB 1.139 69.980 68.868 -0.046 0.000 1.135 172 T HN 0.163 nan 8.240 nan 0.000 0.562 173 Y N -0.926 119.173 120.300 -0.336 0.000 2.598 173 Y HA 0.697 5.247 4.550 -0.001 0.000 0.340 173 Y C 0.350 175.692 175.900 -0.931 0.000 1.038 173 Y CA -0.842 56.927 58.100 -0.552 0.000 1.100 173 Y CB 2.697 40.788 38.460 -0.615 0.000 1.281 173 Y HN 0.814 nan 8.280 nan 0.000 0.488 174 S N 1.938 117.458 115.700 -0.300 0.000 2.564 174 S HA 0.701 5.170 4.470 -0.001 0.000 0.274 174 S C -1.452 173.330 174.600 0.303 0.000 1.124 174 S CA -0.900 57.305 58.200 0.009 0.000 0.869 174 S CB 2.109 65.326 63.200 0.028 0.000 1.105 174 S HN 0.645 nan 8.310 nan 0.000 0.472 175 M N 1.829 121.685 119.600 0.427 0.000 2.501 175 M HA 0.648 5.127 4.480 -0.001 0.000 0.293 175 M C -1.513 174.888 176.300 0.168 0.000 1.192 175 M CA -0.291 55.132 55.300 0.206 0.000 0.886 175 M CB 2.121 34.834 32.600 0.188 0.000 1.710 175 M HN 0.608 nan 8.290 nan 0.000 0.457 176 S N 1.864 117.587 115.700 0.039 0.000 2.473 176 S HA 0.706 5.176 4.470 -0.001 0.000 0.307 176 S C -1.438 173.136 174.600 -0.043 0.000 1.094 176 S CA -0.441 57.836 58.200 0.128 0.000 1.070 176 S CB 1.658 64.987 63.200 0.215 0.000 1.019 176 S HN 0.709 nan 8.310 nan 0.000 0.480 177 S N 3.084 118.802 115.700 0.030 0.000 2.647 177 S HA 0.636 5.106 4.470 -0.001 0.000 0.300 177 S C -1.105 173.649 174.600 0.256 0.000 1.129 177 S CA -0.426 57.859 58.200 0.141 0.000 1.029 177 S CB 1.112 64.455 63.200 0.238 0.000 1.007 177 S HN 0.738 nan 8.310 nan 0.000 0.484 178 T N 5.068 119.670 114.554 0.080 0.000 2.786 178 T HA 0.462 4.812 4.350 -0.001 0.000 0.283 178 T C -0.924 173.604 174.700 -0.287 0.000 0.992 178 T CA -0.433 61.619 62.100 -0.080 0.000 0.954 178 T CB 1.065 69.871 68.868 -0.103 0.000 0.934 178 T HN 0.509 nan 8.240 nan 0.000 0.440 179 L N 4.114 124.955 121.223 -0.637 0.000 2.265 179 L HA 0.607 4.947 4.340 -0.001 0.000 0.289 179 L C -0.290 176.305 176.870 -0.457 0.000 1.033 179 L CA 0.132 54.512 54.840 -0.767 0.000 0.814 179 L CB 0.812 41.994 42.059 -1.462 0.000 1.203 179 L HN 0.557 nan 8.230 nan 0.000 0.423 180 T N 6.400 120.776 114.554 -0.297 0.000 2.824 180 T HA 0.764 5.113 4.350 -0.001 0.000 0.280 180 T C -0.263 174.344 174.700 -0.155 0.000 0.995 180 T CA -0.320 61.654 62.100 -0.211 0.000 1.009 180 T CB 1.189 69.965 68.868 -0.153 0.000 0.955 180 T HN 0.530 nan 8.240 nan 0.000 0.452 181 L N 1.263 122.410 121.223 -0.127 0.000 2.322 181 L HA 0.692 5.032 4.340 -0.001 0.000 0.252 181 L C 0.537 177.389 176.870 -0.029 0.000 1.055 181 L CA -1.360 53.450 54.840 -0.049 0.000 0.849 181 L CB 2.042 44.107 42.059 0.010 0.000 1.446 181 L HN 0.672 nan 8.230 nan 0.000 0.416 182 T N -3.425 111.143 114.554 0.023 0.000 2.918 182 T HA 0.241 4.591 4.350 -0.001 0.000 0.283 182 T C 0.720 175.468 174.700 0.079 0.000 1.001 182 T CA -0.581 61.537 62.100 0.030 0.000 1.041 182 T CB 1.666 70.555 68.868 0.036 0.000 1.028 182 T HN 0.713 nan 8.240 nan 0.000 0.511 183 K N 0.512 120.952 120.400 0.067 0.000 2.063 183 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 183 K C 1.770 178.469 176.600 0.164 0.000 1.048 183 K CA 2.212 58.574 56.287 0.124 0.000 0.928 183 K CB -0.508 32.040 32.500 0.080 0.000 0.713 183 K HN 0.829 nan 8.250 nan 0.000 0.442 184 D N 0.247 120.711 120.400 0.106 0.000 2.104 184 D HA -0.198 4.441 4.640 -0.001 0.000 0.194 184 D C 1.527 177.894 176.300 0.111 0.000 0.994 184 D CA 1.853 55.905 54.000 0.087 0.000 0.830 184 D CB 0.074 40.908 40.800 0.056 0.000 0.959 184 D HN 0.386 nan 8.370 nan 0.000 0.452 185 E N -1.355 118.935 120.200 0.150 0.000 2.072 185 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 185 E C 1.888 178.700 176.600 0.352 0.000 0.985 185 E CA 0.846 57.380 56.400 0.224 0.000 0.801 185 E CB -0.331 29.511 29.700 0.237 0.000 0.750 185 E HN 0.435 nan 8.360 nan 0.000 0.452 186 Y N 2.208 122.629 120.300 0.201 0.000 2.165 186 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 186 Y C 1.607 177.671 175.900 0.273 0.000 1.155 186 Y CA 1.623 59.874 58.100 0.252 0.000 1.164 186 Y CB 0.088 38.595 38.460 0.078 0.000 0.978 186 Y HN -0.022 nan 8.280 nan 0.000 0.513 187 E N -0.106 120.137 120.200 0.071 0.000 2.511 187 E HA -0.039 4.311 4.350 -0.001 0.000 0.196 187 E C 1.420 177.974 176.600 -0.076 0.000 1.066 187 E CA 0.258 56.621 56.400 -0.062 0.000 0.871 187 E CB -0.007 29.714 29.700 0.035 0.000 0.863 187 E HN 0.558 nan 8.360 nan 0.000 0.520 188 R N 0.010 120.463 120.500 -0.078 0.000 2.397 188 R HA 0.156 4.495 4.340 -0.001 0.000 0.241 188 R C -0.125 175.900 176.300 -0.459 0.000 0.914 188 R CA 0.050 56.013 56.100 -0.229 0.000 1.071 188 R CB 0.461 30.615 30.300 -0.243 0.000 1.116 188 R HN 0.149 nan 8.270 nan 0.000 0.524 189 H N -1.751 117.266 119.070 -0.089 0.000 2.771 189 H HA 0.327 4.883 4.556 -0.001 0.000 0.367 189 H C 0.018 175.184 175.328 -0.271 0.000 1.172 189 H CA -0.749 55.181 56.048 -0.197 0.000 1.186 189 H CB 1.582 31.172 29.762 -0.286 0.000 1.790 189 H HN -0.133 nan 8.280 nan 0.000 0.556 190 N N -0.788 117.788 118.700 -0.206 0.000 2.564 190 N HA 0.130 4.870 4.740 -0.001 0.000 0.202 190 N C -0.487 174.835 175.510 -0.313 0.000 1.052 190 N CA 0.196 53.126 53.050 -0.200 0.000 0.872 190 N CB 0.848 39.254 38.487 -0.134 0.000 1.303 190 N HN 0.208 nan 8.380 nan 0.000 0.440 191 S N -0.296 115.121 115.700 -0.472 0.000 2.500 191 S HA 0.504 4.973 4.470 -0.001 0.000 0.301 191 S C -1.638 172.484 174.600 -0.796 0.000 1.092 191 S CA -0.476 57.423 58.200 -0.501 0.000 1.030 191 S CB 0.846 63.883 63.200 -0.272 0.000 1.031 191 S HN 0.121 nan 8.310 nan 0.000 0.483 192 Y N 0.917 120.954 120.300 -0.438 0.000 2.361 192 Y HA 0.499 5.049 4.550 -0.001 0.000 0.337 192 Y C 0.314 176.176 175.900 -0.063 0.000 0.965 192 Y CA -0.711 57.261 58.100 -0.213 0.000 1.091 192 Y CB 2.098 40.422 38.460 -0.226 0.000 1.182 192 Y HN 0.427 nan 8.280 nan 0.000 0.450 193 T N 2.145 116.820 114.554 0.201 0.000 2.886 193 T HA 0.333 4.682 4.350 -0.001 0.000 0.292 193 T C -1.330 173.326 174.700 -0.074 0.000 1.012 193 T CA -0.592 61.546 62.100 0.064 0.000 0.982 193 T CB 1.270 70.129 68.868 -0.014 0.000 1.018 193 T HN 0.750 nan 8.240 nan 0.000 0.451 194 c N 4.905 123.307 118.600 -0.331 0.000 2.281 194 c HA 0.676 5.245 4.570 -0.001 0.000 0.323 194 c C -0.150 173.700 174.090 -0.400 0.000 1.270 194 c CA -0.540 55.339 56.329 -0.750 0.000 1.559 194 c CB -1.140 40.821 42.510 -0.915 0.000 2.239 194 c HN 1.025 nan 8.230 nan 0.000 0.488 195 E N 4.782 124.775 120.200 -0.343 0.000 2.176 195 E HA 0.686 5.036 4.350 -0.001 0.000 0.267 195 E C -0.836 175.652 176.600 -0.187 0.000 0.893 195 E CA -0.599 55.679 56.400 -0.203 0.000 0.761 195 E CB 1.643 31.266 29.700 -0.128 0.000 1.133 195 E HN 0.757 nan 8.360 nan 0.000 0.409 196 A N 3.067 125.795 122.820 -0.153 0.000 2.258 196 A HA 0.463 4.782 4.320 -0.001 0.000 0.316 196 A C -0.034 177.496 177.584 -0.089 0.000 1.279 196 A CA -0.662 51.291 52.037 -0.140 0.000 0.876 196 A CB 0.900 19.799 19.000 -0.167 0.000 1.170 196 A HN 0.686 nan 8.150 nan 0.000 0.520 197 T N 0.734 115.248 114.554 -0.067 0.000 2.767 197 T HA 0.567 4.917 4.350 -0.001 0.000 0.284 197 T C -0.448 174.252 174.700 0.001 0.000 0.973 197 T CA -0.371 61.710 62.100 -0.032 0.000 0.996 197 T CB 0.394 69.241 68.868 -0.034 0.000 0.927 197 T HN 0.747 nan 8.240 nan 0.000 0.456 198 H N 2.791 121.796 119.070 -0.109 0.000 2.961 198 H HA 0.289 4.844 4.556 -0.001 0.000 0.371 198 H C 0.593 175.882 175.328 -0.064 0.000 1.190 198 H CA -0.808 55.171 56.048 -0.115 0.000 1.138 198 H CB 2.199 31.871 29.762 -0.150 0.000 1.816 198 H HN 0.731 nan 8.280 nan 0.000 0.551 199 K N 0.482 120.556 120.400 -0.544 0.000 2.442 199 K HA -0.078 4.242 4.320 -0.001 0.000 0.198 199 K C 1.187 177.686 176.600 -0.169 0.000 1.044 199 K CA 1.909 58.007 56.287 -0.314 0.000 0.948 199 K CB -0.317 31.990 32.500 -0.322 0.000 0.762 199 K HN 0.471 nan 8.250 nan 0.000 0.472 200 T N -2.838 111.670 114.554 -0.077 0.000 3.148 200 T HA 0.064 4.414 4.350 -0.001 0.000 0.253 200 T C 0.405 175.152 174.700 0.078 0.000 1.134 200 T CA -0.006 62.150 62.100 0.095 0.000 1.051 200 T CB -0.137 68.901 68.868 0.283 0.000 0.959 200 T HN 0.193 nan 8.240 nan 0.000 0.525 201 S N 0.609 116.337 115.700 0.046 0.000 2.592 201 S HA 0.393 4.862 4.470 -0.001 0.000 0.275 201 S C 0.967 175.569 174.600 0.003 0.000 1.169 201 S CA -0.062 58.154 58.200 0.028 0.000 0.958 201 S CB 1.476 64.698 63.200 0.037 0.000 1.095 201 S HN 0.342 nan 8.310 nan 0.000 0.471 202 T N 1.370 115.921 114.554 -0.004 0.000 2.962 202 T HA 0.083 4.433 4.350 -0.001 0.000 0.270 202 T C 0.722 175.414 174.700 -0.012 0.000 1.088 202 T CA 0.892 62.985 62.100 -0.012 0.000 1.127 202 T CB -0.437 68.424 68.868 -0.011 0.000 0.883 202 T HN 0.590 nan 8.240 nan 0.000 0.493 203 S N 2.972 118.667 115.700 -0.008 0.000 2.508 203 S HA 0.564 5.033 4.470 -0.001 0.000 0.284 203 S C -2.808 171.784 174.600 -0.014 0.000 1.192 203 S CA -1.612 56.581 58.200 -0.011 0.000 1.070 203 S CB 1.230 64.425 63.200 -0.008 0.000 1.004 203 S HN 0.187 nan 8.310 nan 0.000 0.493 204 P HA 0.198 nan 4.420 nan 0.000 0.268 204 P C -0.561 176.717 177.300 -0.035 0.000 1.205 204 P CA -0.219 62.860 63.100 -0.034 0.000 0.771 204 P CB 0.281 31.953 31.700 -0.046 0.000 0.858 205 I N 2.547 123.092 120.570 -0.043 0.000 2.416 205 I HA 0.170 4.339 4.170 -0.001 0.000 0.288 205 I C 0.487 176.562 176.117 -0.069 0.000 1.051 205 I CA -0.362 60.911 61.300 -0.046 0.000 1.375 205 I CB 0.722 38.695 38.000 -0.046 0.000 1.407 205 I HN 0.127 nan 8.210 nan 0.000 0.516 206 V N 4.901 124.779 119.914 -0.060 0.000 2.588 206 V HA 0.610 4.730 4.120 -0.001 0.000 0.304 206 V C -0.726 175.332 176.094 -0.060 0.000 1.042 206 V CA -0.736 61.519 62.300 -0.074 0.000 0.877 206 V CB 1.861 33.646 31.823 -0.064 0.000 0.996 206 V HN 0.547 nan 8.190 nan 0.000 0.425 207 K N 3.524 123.879 120.400 -0.076 0.000 2.259 207 K HA 0.807 5.127 4.320 -0.001 0.000 0.252 207 K C -0.443 176.150 176.600 -0.011 0.000 0.936 207 K CA -0.242 56.019 56.287 -0.043 0.000 0.810 207 K CB 2.200 34.664 32.500 -0.059 0.000 1.143 207 K HN 1.136 nan 8.250 nan 0.000 0.427 208 S N 0.886 116.612 115.700 0.045 0.000 2.671 208 S HA 0.825 5.295 4.470 -0.001 0.000 0.277 208 S C -0.879 173.849 174.600 0.213 0.000 1.165 208 S CA -0.968 57.290 58.200 0.096 0.000 0.822 208 S CB 1.299 64.502 63.200 0.006 0.000 1.150 208 S HN 0.543 nan 8.310 nan 0.000 0.479 209 F N -0.688 119.326 119.950 0.107 0.000 2.645 209 F HA 0.745 5.271 4.527 -0.001 0.000 0.310 209 F C -1.350 174.539 175.800 0.149 0.000 1.102 209 F CA -0.832 57.232 58.000 0.108 0.000 0.952 209 F CB 1.591 40.658 39.000 0.113 0.000 1.326 209 F HN 0.709 nan 8.300 nan 0.000 0.456 210 N N 2.229 121.005 118.700 0.127 0.000 2.346 210 N HA 0.277 5.017 4.740 -0.001 0.000 0.289 210 N C -0.093 175.528 175.510 0.185 0.000 1.027 210 N CA -0.548 52.509 53.050 0.013 0.000 0.864 210 N CB 2.405 40.894 38.487 0.003 0.000 1.370 210 N HN 0.999 nan 8.380 nan 0.000 0.481 211 R N 2.506 123.097 120.500 0.151 0.000 2.328 211 R HA 0.063 4.402 4.340 -0.001 0.000 0.207 211 R C 0.107 176.476 176.300 0.115 0.000 1.056 211 R CA 0.965 57.190 56.100 0.208 0.000 1.016 211 R CB 0.154 30.517 30.300 0.104 0.000 0.872 211 R HN 0.496 nan 8.270 nan 0.000 0.471 212 N N -0.286 118.458 118.700 0.072 0.000 2.230 212 N HA 0.057 4.797 4.740 -0.001 0.000 0.202 212 N C -0.873 174.666 175.510 0.048 0.000 1.119 212 N CA 0.169 53.245 53.050 0.043 0.000 0.851 212 N CB 0.728 39.223 38.487 0.013 0.000 0.990 212 N HN 0.202 nan 8.380 nan 0.000 0.497 213 E N 0.000 120.242 120.200 0.070 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.435 56.400 0.059 0.000 0.976 213 E CB 0.000 29.735 29.700 0.059 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440