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 1uz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSNGI TYLYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGVYYcAQ NLEVPWTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.808 40.800 0.014 0.000 0.688 2 I N 0.870 121.440 120.570 -0.001 0.000 2.441 2 I HA 0.258 4.446 4.170 0.029 0.000 0.287 2 I C -0.009 176.122 176.117 0.022 0.000 1.049 2 I CA -0.541 60.763 61.300 0.007 0.000 1.381 2 I CB 1.024 39.020 38.000 -0.008 0.000 1.409 2 I HN 0.003 nan 8.210 nan 0.000 0.523 3 V N 7.422 127.357 119.914 0.036 0.000 2.394 3 V HA 0.335 4.473 4.120 0.029 0.000 0.282 3 V C 0.247 176.380 176.094 0.066 0.000 1.031 3 V CA -0.603 61.727 62.300 0.051 0.000 0.881 3 V CB 1.352 33.204 31.823 0.048 0.000 0.982 3 V HN 0.551 nan 8.190 nan 0.000 0.451 4 M N 3.903 123.551 119.600 0.079 0.000 2.129 4 M HA 0.404 4.902 4.480 0.029 0.000 0.348 4 M C -0.130 176.236 176.300 0.110 0.000 1.116 4 M CA -0.057 55.301 55.300 0.098 0.000 1.022 4 M CB 1.078 33.731 32.600 0.087 0.000 1.599 4 M HN 0.510 nan 8.290 nan 0.000 0.449 5 T N 4.788 119.409 114.554 0.110 0.000 2.779 5 T HA 0.610 4.977 4.350 0.029 0.000 0.280 5 T C -0.171 174.601 174.700 0.119 0.000 0.987 5 T CA -0.701 61.459 62.100 0.101 0.000 0.966 5 T CB 1.392 70.306 68.868 0.076 0.000 0.933 5 T HN 0.678 nan 8.240 nan 0.000 0.442 6 Q N 1.542 121.411 119.800 0.114 0.000 2.418 6 Q HA 0.786 5.143 4.340 0.029 0.000 0.282 6 Q C -1.350 174.694 176.000 0.073 0.000 1.044 6 Q CA -1.369 54.508 55.803 0.122 0.000 0.813 6 Q CB 1.856 30.700 28.738 0.176 0.000 1.428 6 Q HN 0.611 nan 8.270 nan 0.000 0.402 7 A N 0.986 123.846 122.820 0.066 0.000 2.425 7 A HA 0.567 4.905 4.320 0.029 0.000 0.249 7 A C 0.979 178.538 177.584 -0.042 0.000 1.084 7 A CA 0.228 52.283 52.037 0.030 0.000 0.781 7 A CB 0.533 19.569 19.000 0.059 0.000 1.019 7 A HN 1.013 nan 8.150 nan 0.000 0.490 8 A N 1.807 124.538 122.820 -0.148 0.000 1.969 8 A HA 0.307 4.644 4.320 0.029 0.000 0.218 8 A C 0.287 177.475 177.584 -0.660 0.000 1.169 8 A CA 1.039 52.796 52.037 -0.466 0.000 0.635 8 A CB -0.265 18.334 19.000 -0.667 0.000 0.810 8 A HN 0.667 nan 8.150 nan 0.000 0.445 9 F N -1.112 118.864 119.950 0.044 0.000 2.563 9 F HA 0.525 5.066 4.527 0.025 0.000 0.316 9 F C 0.567 176.394 175.800 0.044 0.000 1.076 9 F CA -0.762 57.264 58.000 0.044 0.000 0.921 9 F CB 1.846 40.864 39.000 0.029 0.000 1.209 9 F HN 0.044 nan 8.300 nan 0.000 0.462 10 S N 0.869 116.727 115.700 0.263 0.000 2.718 10 S HA 0.488 4.976 4.470 0.029 0.000 0.300 10 S C -0.551 174.126 174.600 0.129 0.000 1.117 10 S CA -0.978 57.311 58.200 0.149 0.000 1.002 10 S CB 0.983 64.247 63.200 0.106 0.000 1.092 10 S HN 0.671 nan 8.310 nan 0.000 0.542 11 N N 2.134 120.883 118.700 0.080 0.000 2.497 11 N HA 0.217 4.975 4.740 0.029 0.000 0.268 11 N C -2.615 172.938 175.510 0.071 0.000 1.171 11 N CA -1.138 51.950 53.050 0.063 0.000 0.948 11 N CB 0.300 38.811 38.487 0.040 0.000 1.069 11 N HN 0.461 nan 8.380 nan 0.000 0.460 12 P HA -0.053 nan 4.420 nan 0.000 0.261 12 P C -0.783 176.557 177.300 0.068 0.000 1.183 12 P CA 0.232 63.399 63.100 0.112 0.000 0.761 12 P CB 0.568 32.370 31.700 0.170 0.000 0.785 13 V N 3.979 123.919 119.914 0.045 0.000 2.483 13 V HA 0.295 4.432 4.120 0.029 0.000 0.295 13 V C 0.518 176.607 176.094 -0.009 0.000 1.035 13 V CA -0.444 61.860 62.300 0.007 0.000 0.896 13 V CB 1.775 33.588 31.823 -0.017 0.000 0.986 13 V HN 0.442 nan 8.190 nan 0.000 0.447 14 T N 5.190 119.733 114.554 -0.018 0.000 2.897 14 T HA 0.441 4.809 4.350 0.029 0.000 0.294 14 T C 0.149 174.825 174.700 -0.040 0.000 1.004 14 T CA -0.325 61.757 62.100 -0.030 0.000 1.106 14 T CB 0.481 69.336 68.868 -0.022 0.000 0.949 14 T HN 0.391 nan 8.240 nan 0.000 0.520 15 L N 3.025 124.220 121.223 -0.047 0.000 2.584 15 L HA 0.273 4.631 4.340 0.029 0.000 0.272 15 L C 1.586 178.431 176.870 -0.041 0.000 1.195 15 L CA 0.820 55.633 54.840 -0.045 0.000 0.920 15 L CB -0.304 41.728 42.059 -0.046 0.000 1.173 15 L HN 1.105 nan 8.230 nan 0.000 0.489 16 G N 1.177 109.950 108.800 -0.046 0.000 2.232 16 G HA2 -0.263 3.714 3.960 0.029 0.000 0.226 16 G HA3 -0.263 3.714 3.960 0.029 0.000 0.226 16 G C 0.321 175.189 174.900 -0.053 0.000 0.996 16 G CA 0.134 45.207 45.100 -0.045 0.000 0.626 16 G HN 0.734 nan 8.290 nan 0.000 0.509 17 T N -1.413 113.108 114.554 -0.055 0.000 2.888 17 T HA 0.724 5.092 4.350 0.029 0.000 0.283 17 T C 0.332 174.984 174.700 -0.081 0.000 1.013 17 T CA 0.402 62.467 62.100 -0.058 0.000 0.938 17 T CB 1.810 70.651 68.868 -0.045 0.000 1.298 17 T HN 0.476 nan 8.240 nan 0.000 0.580 18 S N 0.159 115.810 115.700 -0.082 0.000 2.489 18 S HA 0.710 5.197 4.470 0.029 0.000 0.291 18 S C -0.302 174.232 174.600 -0.111 0.000 1.151 18 S CA -0.727 57.407 58.200 -0.110 0.000 1.082 18 S CB 0.798 63.938 63.200 -0.100 0.000 1.019 18 S HN 1.032 nan 8.310 nan 0.000 0.492 19 A N 2.508 125.235 122.820 -0.155 0.000 2.340 19 A HA 0.824 5.161 4.320 0.029 0.000 0.331 19 A C -0.423 177.048 177.584 -0.188 0.000 1.140 19 A CA -0.616 51.328 52.037 -0.155 0.000 0.801 19 A CB 1.170 20.064 19.000 -0.178 0.000 1.234 19 A HN 0.633 nan 8.150 nan 0.000 0.469 20 S N 1.301 116.911 115.700 -0.150 0.000 2.532 20 S HA 0.602 5.090 4.470 0.029 0.000 0.299 20 S C -0.724 173.792 174.600 -0.141 0.000 1.105 20 S CA -0.419 57.688 58.200 -0.156 0.000 1.018 20 S CB 0.925 64.069 63.200 -0.094 0.000 1.021 20 S HN 0.512 nan 8.310 nan 0.000 0.483 21 I N 2.692 123.142 120.570 -0.199 0.000 2.362 21 I HA 0.391 4.579 4.170 0.029 0.000 0.289 21 I C 0.163 176.298 176.117 0.029 0.000 0.994 21 I CA -0.378 60.859 61.300 -0.105 0.000 1.158 21 I CB 1.476 39.359 38.000 -0.194 0.000 1.315 21 I HN 0.446 nan 8.210 nan 0.000 0.451 22 S N 4.604 120.389 115.700 0.141 0.000 2.617 22 S HA 0.583 5.070 4.470 0.029 0.000 0.283 22 S C -0.444 174.373 174.600 0.361 0.000 1.189 22 S CA -0.483 57.851 58.200 0.224 0.000 1.036 22 S CB 2.105 65.382 63.200 0.129 0.000 1.014 22 S HN 0.794 nan 8.310 nan 0.000 0.522 23 c N 2.815 121.662 118.600 0.411 0.000 3.082 23 c HA 0.775 5.363 4.570 0.029 0.000 0.324 23 c C -1.089 173.175 174.090 0.289 0.000 1.210 23 c CA -0.641 55.911 56.329 0.371 0.000 1.366 23 c CB 1.380 44.126 42.510 0.393 0.000 1.756 23 c HN 1.063 nan 8.230 nan 0.000 0.485 24 R N 2.940 123.556 120.500 0.193 0.000 2.744 24 R HA 0.773 5.131 4.340 0.029 0.000 0.279 24 R C -0.842 175.545 176.300 0.145 0.000 0.977 24 R CA -0.028 56.114 56.100 0.070 0.000 0.906 24 R CB 2.251 32.553 30.300 0.004 0.000 1.197 24 R HN 0.962 nan 8.270 nan 0.000 0.463 25 S N 0.907 116.692 115.700 0.140 0.000 2.638 25 S HA 0.200 4.687 4.470 0.029 0.000 0.298 25 S C 0.773 175.415 174.600 0.070 0.000 1.111 25 S CA -0.386 57.908 58.200 0.157 0.000 1.027 25 S CB 1.803 65.164 63.200 0.268 0.000 1.064 25 S HN 0.723 nan 8.310 nan 0.000 0.525 26 S N 0.303 116.038 115.700 0.059 0.000 2.522 26 S HA 0.028 4.515 4.470 0.029 0.000 0.227 26 S C 1.097 175.714 174.600 0.028 0.000 0.986 26 S CA 0.560 58.781 58.200 0.035 0.000 0.929 26 S CB -0.608 62.611 63.200 0.031 0.000 0.769 26 S HN 1.133 nan 8.310 nan 0.000 0.529 27 S N 0.636 116.370 115.700 0.056 0.000 2.615 27 S HA 0.100 4.587 4.470 0.029 0.000 0.277 27 S C 0.909 175.535 174.600 0.043 0.000 1.068 27 S CA 0.033 58.256 58.200 0.039 0.000 1.315 27 S CB -0.699 62.515 63.200 0.023 0.000 1.193 27 S HN 0.552 nan 8.310 nan 0.000 0.656 28 N N 2.147 120.887 118.700 0.066 0.000 2.398 28 N HA 0.306 5.063 4.740 0.029 0.000 0.188 28 N C 1.331 176.865 175.510 0.041 0.000 1.122 28 N CA 0.925 54.011 53.050 0.060 0.000 0.866 28 N CB -0.238 38.301 38.487 0.088 0.000 0.970 28 N HN 0.743 nan 8.380 nan 0.000 0.462 29 G N -0.242 108.579 108.800 0.034 0.000 2.175 29 G HA2 -0.249 3.729 3.960 0.029 0.000 0.244 29 G HA3 -0.249 3.729 3.960 0.029 0.000 0.244 29 G C -0.212 174.663 174.900 -0.041 0.000 0.982 29 G CA 0.199 45.299 45.100 0.001 0.000 0.641 29 G HN 0.376 nan 8.290 nan 0.000 0.527 30 I N 1.797 122.329 120.570 -0.063 0.000 2.385 30 I HA 0.424 4.611 4.170 0.029 0.000 0.294 30 I C 0.381 176.319 176.117 -0.298 0.000 0.988 30 I CA -0.436 60.709 61.300 -0.259 0.000 1.265 30 I CB 1.749 39.485 38.000 -0.438 0.000 1.388 30 I HN -0.013 nan 8.210 nan 0.000 0.480 31 T N 5.570 119.920 114.554 -0.339 0.000 2.744 31 T HA 0.282 4.650 4.350 0.029 0.000 0.291 31 T C -0.300 174.115 174.700 -0.476 0.000 0.957 31 T CA -0.098 61.853 62.100 -0.248 0.000 1.002 31 T CB 0.142 68.932 68.868 -0.131 0.000 0.919 31 T HN 0.219 nan 8.240 nan 0.000 0.468 32 Y N 3.431 123.596 120.300 -0.226 0.000 2.826 32 Y HA 0.405 4.971 4.550 0.028 0.000 0.371 32 Y C 0.038 175.688 175.900 -0.416 0.000 1.252 32 Y CA -0.724 57.200 58.100 -0.293 0.000 1.813 32 Y CB -0.134 38.229 38.460 -0.161 0.000 1.913 32 Y HN 0.397 nan 8.280 nan 0.000 0.447 33 L N 1.149 122.010 121.223 -0.604 0.000 2.334 33 L HA 0.610 4.968 4.340 0.029 0.000 0.276 33 L C -1.520 174.850 176.870 -0.832 0.000 1.014 33 L CA -0.957 53.486 54.840 -0.661 0.000 0.815 33 L CB 0.785 42.346 42.059 -0.830 0.000 1.268 33 L HN 0.133 nan 8.230 nan 0.000 0.428 34 Y N 2.047 122.155 120.300 -0.320 0.000 2.576 34 Y HA 0.586 5.153 4.550 0.029 0.000 0.346 34 Y C -1.337 174.377 175.900 -0.311 0.000 1.018 34 Y CA -0.609 57.409 58.100 -0.136 0.000 1.050 34 Y CB 1.644 40.188 38.460 0.140 0.000 1.280 34 Y HN 0.529 nan 8.280 nan 0.000 0.474 35 W N 1.514 122.933 121.300 0.199 0.000 2.683 35 W HA 0.618 5.291 4.660 0.021 0.000 0.329 35 W C -1.563 175.033 176.519 0.129 0.000 1.037 35 W CA -0.714 56.777 57.345 0.242 0.000 1.232 35 W CB 1.135 30.720 29.460 0.209 0.000 1.390 35 W HN 0.330 nan 8.180 nan 0.000 0.465 36 Y N 2.917 123.541 120.300 0.539 0.000 2.446 36 Y HA 0.610 5.178 4.550 0.030 0.000 0.338 36 Y C -0.145 175.946 175.900 0.318 0.000 1.055 36 Y CA -1.254 57.072 58.100 0.377 0.000 1.101 36 Y CB 1.688 40.346 38.460 0.330 0.000 1.221 36 Y HN 0.160 nan 8.280 nan 0.000 0.460 37 L N 3.437 124.818 121.223 0.262 0.000 2.325 37 L HA 0.468 4.825 4.340 0.029 0.000 0.281 37 L C -1.103 175.789 176.870 0.037 0.000 1.004 37 L CA -0.643 54.161 54.840 -0.059 0.000 0.823 37 L CB 1.674 43.602 42.059 -0.218 0.000 1.236 37 L HN 0.737 nan 8.230 nan 0.000 0.415 38 Q N 5.326 125.149 119.800 0.038 0.000 2.400 38 Q HA 0.313 4.670 4.340 0.029 0.000 0.255 38 Q C -0.994 175.002 176.000 -0.007 0.000 1.008 38 Q CA -0.598 55.246 55.803 0.069 0.000 0.841 38 Q CB 1.178 30.041 28.738 0.208 0.000 1.220 38 Q HN 0.543 nan 8.270 nan 0.000 0.474 39 K N 4.004 124.397 120.400 -0.012 0.000 2.154 39 K HA 0.331 4.669 4.320 0.029 0.000 0.264 39 K C -2.396 174.214 176.600 0.017 0.000 1.008 39 K CA -1.865 54.418 56.287 -0.006 0.000 0.937 39 K CB 0.515 33.013 32.500 -0.003 0.000 1.002 39 K HN 0.449 nan 8.250 nan 0.000 0.469 40 P HA -0.110 nan 4.420 nan 0.000 0.258 40 P C 0.480 177.798 177.300 0.030 0.000 1.172 40 P CA 1.129 64.252 63.100 0.038 0.000 0.762 40 P CB 0.177 31.902 31.700 0.041 0.000 0.764 41 G N 1.750 110.568 108.800 0.031 0.000 2.179 41 G HA2 -0.265 3.712 3.960 0.029 0.000 0.260 41 G HA3 -0.265 3.712 3.960 0.029 0.000 0.260 41 G C 0.131 175.037 174.900 0.010 0.000 0.977 41 G CA -0.010 45.103 45.100 0.021 0.000 0.641 41 G HN 0.558 nan 8.290 nan 0.000 0.533 42 Q N -0.086 119.719 119.800 0.009 0.000 2.416 42 Q HA 0.694 5.051 4.340 0.029 0.000 0.279 42 Q C 0.473 176.468 176.000 -0.009 0.000 1.101 42 Q CA 0.023 55.825 55.803 -0.001 0.000 0.830 42 Q CB 1.707 30.445 28.738 0.001 0.000 1.402 42 Q HN 0.568 nan 8.270 nan 0.000 0.445 43 S N 0.491 116.178 115.700 -0.023 0.000 2.603 43 S HA 0.541 5.028 4.470 0.029 0.000 0.268 43 S C -2.407 172.178 174.600 -0.026 0.000 1.317 43 S CA -1.210 56.963 58.200 -0.046 0.000 1.012 43 S CB 0.426 63.588 63.200 -0.063 0.000 0.926 43 S HN 0.304 nan 8.310 nan 0.000 0.539 44 P HA 0.223 nan 4.420 nan 0.000 0.267 44 P C -0.758 176.606 177.300 0.107 0.000 1.200 44 P CA 0.014 63.125 63.100 0.018 0.000 0.772 44 P CB 0.292 31.898 31.700 -0.157 0.000 0.855 45 Q N 1.172 121.100 119.800 0.213 0.000 2.389 45 Q HA 0.371 4.729 4.340 0.029 0.000 0.277 45 Q C -0.871 175.251 176.000 0.203 0.000 1.082 45 Q CA -1.160 54.765 55.803 0.204 0.000 0.810 45 Q CB 2.126 30.906 28.738 0.070 0.000 1.374 45 Q HN 0.287 nan 8.270 nan 0.000 0.422 46 L N 2.191 123.445 121.223 0.052 0.000 2.455 46 L HA 0.073 4.430 4.340 0.029 0.000 0.272 46 L C 0.278 177.087 176.870 -0.103 0.000 1.174 46 L CA 0.760 55.432 54.840 -0.281 0.000 0.869 46 L CB 0.046 41.958 42.059 -0.245 0.000 1.130 46 L HN 0.774 nan 8.230 nan 0.000 0.474 47 L N 4.895 126.077 121.223 -0.068 0.000 2.356 47 L HA 0.322 4.679 4.340 0.029 0.000 0.193 47 L C 0.163 177.073 176.870 0.067 0.000 1.087 47 L CA 0.280 55.107 54.840 -0.021 0.000 0.817 47 L CB 0.187 42.269 42.059 0.039 0.000 1.035 47 L HN 0.474 nan 8.230 nan 0.000 0.482 48 I N -0.641 120.031 120.570 0.170 0.000 2.619 48 I HA 0.205 4.393 4.170 0.029 0.000 0.292 48 I C -1.473 174.779 176.117 0.224 0.000 1.100 48 I CA -0.862 60.548 61.300 0.183 0.000 1.043 48 I CB 2.245 40.379 38.000 0.223 0.000 1.239 48 I HN -0.034 nan 8.210 nan 0.000 0.420 49 Y N 2.819 123.135 120.300 0.026 0.000 2.364 49 Y HA 0.570 5.137 4.550 0.028 0.000 0.340 49 Y C 0.170 175.891 175.900 -0.298 0.000 0.975 49 Y CA -1.553 56.530 58.100 -0.029 0.000 1.089 49 Y CB 1.105 39.706 38.460 0.235 0.000 1.192 49 Y HN 0.684 nan 8.280 nan 0.000 0.454 50 Q N 3.954 123.320 119.800 -0.723 0.000 2.453 50 Q HA -0.332 4.025 4.340 0.029 0.000 0.294 50 Q C 0.514 176.238 176.000 -0.459 0.000 1.295 50 Q CA 0.955 56.350 55.803 -0.681 0.000 0.853 50 Q CB -0.928 27.511 28.738 -0.499 0.000 1.193 50 Q HN 1.073 nan 8.270 nan 0.000 0.461 51 M N -2.545 116.837 119.600 -0.362 0.000 2.878 51 M HA -0.324 4.173 4.480 0.029 0.000 0.172 51 M C 0.505 176.733 176.300 -0.120 0.000 0.660 51 M CA 2.803 57.994 55.300 -0.182 0.000 0.658 51 M CB -1.628 30.862 32.600 -0.183 0.000 2.382 51 M HN 0.614 nan 8.290 nan 0.000 0.271 52 S N -0.666 114.915 115.700 -0.197 0.000 2.701 52 S HA 0.466 4.954 4.470 0.029 0.000 0.242 52 S C 0.077 174.544 174.600 -0.222 0.000 1.025 52 S CA -0.349 57.755 58.200 -0.160 0.000 1.016 52 S CB -0.030 63.087 63.200 -0.138 0.000 0.977 52 S HN 0.603 nan 8.310 nan 0.000 0.546 53 N N 1.773 120.245 118.700 -0.380 0.000 2.372 53 N HA 0.438 5.195 4.740 0.029 0.000 0.291 53 N C -1.693 173.591 175.510 -0.378 0.000 1.024 53 N CA -0.495 52.220 53.050 -0.560 0.000 0.873 53 N CB 1.795 39.478 38.487 -1.341 0.000 1.206 53 N HN 0.120 nan 8.380 nan 0.000 0.486 54 L N 2.045 123.177 121.223 -0.152 0.000 2.265 54 L HA 0.385 4.742 4.340 0.029 0.000 0.288 54 L C 0.570 177.518 176.870 0.129 0.000 1.058 54 L CA -0.629 54.211 54.840 0.001 0.000 0.809 54 L CB 0.485 42.554 42.059 0.017 0.000 1.179 54 L HN 0.614 nan 8.230 nan 0.000 0.429 55 A N 3.250 126.180 122.820 0.183 0.000 2.507 55 A HA 0.225 4.562 4.320 0.029 0.000 0.235 55 A C 0.664 178.306 177.584 0.097 0.000 1.070 55 A CA 0.064 52.221 52.037 0.199 0.000 0.768 55 A CB -0.027 19.032 19.000 0.100 0.000 1.011 55 A HN 0.757 nan 8.150 nan 0.000 0.502 56 S N 0.555 116.303 115.700 0.079 0.000 2.593 56 S HA 0.352 4.839 4.470 0.029 0.000 0.300 56 S C 1.509 176.121 174.600 0.021 0.000 1.267 56 S CA 1.258 59.486 58.200 0.046 0.000 1.065 56 S CB -0.434 62.784 63.200 0.030 0.000 0.807 56 S HN 2.491 nan 8.310 nan 0.000 0.499 57 G N 2.801 111.614 108.800 0.021 0.000 2.155 57 G HA2 -0.219 3.758 3.960 0.029 0.000 0.257 57 G HA3 -0.219 3.758 3.960 0.029 0.000 0.257 57 G C 0.033 174.933 174.900 -0.000 0.000 0.983 57 G CA 0.216 45.323 45.100 0.012 0.000 0.676 57 G HN 1.031 nan 8.290 nan 0.000 0.528 58 V N 2.446 122.354 119.914 -0.010 0.000 2.439 58 V HA 0.547 4.684 4.120 0.029 0.000 0.282 58 V C -0.952 175.169 176.094 0.045 0.000 1.039 58 V CA -1.411 60.861 62.300 -0.048 0.000 0.913 58 V CB 1.548 33.286 31.823 -0.141 0.000 0.983 58 V HN 0.246 nan 8.190 nan 0.000 0.460 59 P HA 0.268 nan 4.420 nan 0.000 0.276 59 P C -0.266 177.154 177.300 0.201 0.000 1.252 59 P CA -0.437 62.759 63.100 0.160 0.000 0.802 59 P CB 0.876 32.685 31.700 0.183 0.000 1.035 60 D N 0.129 120.599 120.400 0.116 0.000 2.392 60 D HA -0.066 4.591 4.640 0.029 0.000 0.228 60 D C 1.577 177.918 176.300 0.068 0.000 1.003 60 D CA 0.605 54.655 54.000 0.083 0.000 0.917 60 D CB -0.397 40.425 40.800 0.038 0.000 0.890 60 D HN 0.378 nan 8.370 nan 0.000 0.532 61 R N -0.234 120.313 120.500 0.080 0.000 2.193 61 R HA -0.024 4.334 4.340 0.029 0.000 0.229 61 R C 0.114 176.285 176.300 -0.213 0.000 1.110 61 R CA 0.504 56.552 56.100 -0.087 0.000 0.988 61 R CB -0.129 30.073 30.300 -0.164 0.000 0.871 61 R HN 0.164 nan 8.270 nan 0.000 0.458 62 F N 0.566 120.490 119.950 -0.043 0.000 2.410 62 F HA 0.219 4.762 4.527 0.028 0.000 0.349 62 F C 0.387 176.138 175.800 -0.082 0.000 1.117 62 F CA -0.588 57.369 58.000 -0.072 0.000 1.104 62 F CB 1.639 40.620 39.000 -0.032 0.000 1.122 62 F HN -0.158 nan 8.300 nan 0.000 0.483 63 S N 0.931 116.635 115.700 0.007 0.000 2.541 63 S HA 0.708 5.195 4.470 0.029 0.000 0.271 63 S C -0.994 173.558 174.600 -0.081 0.000 1.133 63 S CA -0.870 57.316 58.200 -0.024 0.000 0.876 63 S CB 1.767 64.945 63.200 -0.037 0.000 1.105 63 S HN 0.521 nan 8.310 nan 0.000 0.470 64 S N 1.143 116.827 115.700 -0.027 0.000 2.513 64 S HA 0.909 5.397 4.470 0.029 0.000 0.299 64 S C -0.538 174.105 174.600 0.072 0.000 1.087 64 S CA -0.090 58.125 58.200 0.025 0.000 1.012 64 S CB 1.077 64.398 63.200 0.202 0.000 1.044 64 S HN 1.611 nan 8.310 nan 0.000 0.485 65 S N 2.355 118.127 115.700 0.120 0.000 2.671 65 S HA 1.014 5.502 4.470 0.029 0.000 0.277 65 S C -0.089 174.639 174.600 0.213 0.000 1.165 65 S CA -0.195 58.077 58.200 0.120 0.000 0.822 65 S CB 1.093 64.327 63.200 0.055 0.000 1.150 65 S HN 1.784 nan 8.310 nan 0.000 0.479 66 G N 0.450 109.358 108.800 0.180 0.000 2.359 66 G HA2 0.447 4.425 3.960 0.029 0.000 0.293 66 G HA3 0.447 4.425 3.960 0.029 0.000 0.293 66 G C -0.317 174.659 174.900 0.127 0.000 1.300 66 G CA -0.050 45.155 45.100 0.174 0.000 0.888 66 G HN 1.717 nan 8.290 nan 0.000 0.541 67 S N -1.165 114.541 115.700 0.011 0.000 2.397 67 S HA 0.609 5.096 4.470 0.029 0.000 0.261 67 S C 1.848 176.499 174.600 0.084 0.000 1.187 67 S CA 0.862 59.062 58.200 -0.000 0.000 1.023 67 S CB 0.697 63.851 63.200 -0.077 0.000 1.103 67 S HN 2.060 nan 8.310 nan 0.000 0.474 68 G N -1.056 107.772 108.800 0.047 0.000 2.712 68 G HA2 0.179 4.156 3.960 0.029 0.000 0.212 68 G HA3 0.179 4.156 3.960 0.029 0.000 0.212 68 G C 1.015 175.980 174.900 0.108 0.000 1.142 68 G CA 0.887 46.078 45.100 0.151 0.000 0.789 68 G HN 0.743 nan 8.290 nan 0.000 0.535 69 T N -1.524 112.857 114.554 -0.287 0.000 2.993 69 T HA 0.204 4.571 4.350 0.029 0.000 0.260 69 T C -0.787 173.367 174.700 -0.910 0.000 0.939 69 T CA -0.095 61.754 62.100 -0.419 0.000 0.886 69 T CB 0.400 69.169 68.868 -0.166 0.000 1.209 69 T HN 0.059 nan 8.240 nan 0.000 0.518 70 D N 0.817 120.607 120.400 -1.018 0.000 2.481 70 D HA 0.577 5.234 4.640 0.029 0.000 0.246 70 D C -1.378 174.483 176.300 -0.731 0.000 1.109 70 D CA -0.275 53.292 54.000 -0.722 0.000 0.845 70 D CB 0.909 41.532 40.800 -0.294 0.000 1.160 70 D HN 0.188 nan 8.370 nan 0.000 0.534 71 F N 0.406 120.433 119.950 0.127 0.000 2.577 71 F HA 0.646 5.191 4.527 0.029 0.000 0.318 71 F C 0.438 176.394 175.800 0.261 0.000 1.065 71 F CA -1.054 57.069 58.000 0.206 0.000 0.929 71 F CB 2.144 41.311 39.000 0.279 0.000 1.237 71 F HN 0.029 nan 8.300 nan 0.000 0.468 72 T N 1.018 115.807 114.554 0.391 0.000 2.921 72 T HA 0.621 4.989 4.350 0.029 0.000 0.297 72 T C -1.548 173.123 174.700 -0.048 0.000 1.013 72 T CA -0.689 61.516 62.100 0.176 0.000 0.990 72 T CB 1.345 70.246 68.868 0.054 0.000 1.023 72 T HN 0.671 nan 8.240 nan 0.000 0.447 73 L N 3.356 124.283 121.223 -0.493 0.000 2.305 73 L HA 0.654 5.012 4.340 0.029 0.000 0.281 73 L C 0.272 176.881 176.870 -0.436 0.000 1.085 73 L CA -0.198 54.171 54.840 -0.786 0.000 0.813 73 L CB 0.781 41.947 42.059 -1.488 0.000 1.157 73 L HN 0.830 nan 8.230 nan 0.000 0.436 74 R N 5.586 125.891 120.500 -0.324 0.000 2.387 74 R HA 0.603 4.960 4.340 0.029 0.000 0.314 74 R C -1.364 174.739 176.300 -0.329 0.000 0.958 74 R CA -0.559 55.383 56.100 -0.264 0.000 0.846 74 R CB 0.874 31.070 30.300 -0.173 0.000 1.147 74 R HN 0.746 nan 8.270 nan 0.000 0.447 75 I N 3.869 124.205 120.570 -0.390 0.000 2.382 75 I HA 0.183 4.370 4.170 0.029 0.000 0.285 75 I C 0.132 176.015 176.117 -0.391 0.000 1.007 75 I CA -0.640 60.324 61.300 -0.561 0.000 1.142 75 I CB 1.756 39.361 38.000 -0.659 0.000 1.289 75 I HN 0.592 nan 8.210 nan 0.000 0.453 76 S N 6.168 121.657 115.700 -0.353 0.000 2.585 76 S HA 0.473 4.961 4.470 0.029 0.000 0.277 76 S C 0.521 175.002 174.600 -0.198 0.000 1.241 76 S CA -0.554 57.514 58.200 -0.219 0.000 1.041 76 S CB 1.003 64.108 63.200 -0.158 0.000 0.987 76 S HN 0.749 nan 8.310 nan 0.000 0.512 77 R N -0.054 120.365 120.500 -0.135 0.000 3.264 77 R HA -0.119 4.238 4.340 0.029 0.000 0.251 77 R C 0.266 176.504 176.300 -0.103 0.000 0.971 77 R CA 0.591 56.633 56.100 -0.098 0.000 0.658 77 R CB -2.595 27.662 30.300 -0.073 0.000 1.095 77 R HN 1.026 nan 8.270 nan 0.000 0.443 78 V N -1.247 118.596 119.914 -0.119 0.000 2.673 78 V HA 0.124 4.262 4.120 0.029 0.000 0.303 78 V C 0.817 176.882 176.094 -0.048 0.000 1.046 78 V CA 0.128 62.365 62.300 -0.105 0.000 1.126 78 V CB 1.085 32.849 31.823 -0.100 0.000 0.934 78 V HN 0.313 nan 8.190 nan 0.000 0.487 79 E N 3.304 123.497 120.200 -0.012 0.000 2.243 79 E HA 0.707 5.074 4.350 0.029 0.000 0.260 79 E C 1.067 177.679 176.600 0.019 0.000 0.985 79 E CA -0.481 55.923 56.400 0.007 0.000 0.858 79 E CB 1.786 31.503 29.700 0.029 0.000 1.210 79 E HN 0.819 nan 8.360 nan 0.000 0.411 80 A N 1.277 124.101 122.820 0.007 0.000 1.972 80 A HA -0.178 4.160 4.320 0.029 0.000 0.219 80 A C 1.488 179.086 177.584 0.024 0.000 1.169 80 A CA 1.274 53.310 52.037 -0.001 0.000 0.635 80 A CB -0.420 18.567 19.000 -0.021 0.000 0.810 80 A HN 0.624 nan 8.150 nan 0.000 0.446 81 E N 0.267 120.492 120.200 0.043 0.000 2.511 81 E HA -0.077 4.290 4.350 0.029 0.000 0.196 81 E C -0.098 176.565 176.600 0.105 0.000 1.066 81 E CA 0.527 56.962 56.400 0.059 0.000 0.871 81 E CB -0.337 29.395 29.700 0.053 0.000 0.863 81 E HN 0.486 nan 8.360 nan 0.000 0.520 82 D N 1.512 121.995 120.400 0.140 0.000 2.355 82 D HA -0.020 4.638 4.640 0.029 0.000 0.218 82 D C 0.930 177.383 176.300 0.255 0.000 1.004 82 D CA 0.200 54.349 54.000 0.249 0.000 0.880 82 D CB 0.223 41.170 40.800 0.245 0.000 0.911 82 D HN 0.153 nan 8.370 nan 0.000 0.528 83 V N -1.403 118.602 119.914 0.152 0.000 2.763 83 V HA 0.602 4.740 4.120 0.029 0.000 0.306 83 V C 0.793 176.950 176.094 0.105 0.000 1.059 83 V CA 0.189 62.574 62.300 0.142 0.000 1.138 83 V CB 0.719 32.586 31.823 0.073 0.000 0.940 83 V HN 0.254 nan 8.190 nan 0.000 0.489 84 G N 2.282 111.150 108.800 0.114 0.000 2.356 84 G HA2 0.357 4.334 3.960 0.029 0.000 0.288 84 G HA3 0.357 4.334 3.960 0.029 0.000 0.288 84 G C -1.358 173.545 174.900 0.005 0.000 1.302 84 G CA -0.280 44.827 45.100 0.012 0.000 0.887 84 G HN 1.291 nan 8.290 nan 0.000 0.521 85 V N 0.727 120.582 119.914 -0.098 0.000 2.398 85 V HA 0.562 4.699 4.120 0.029 0.000 0.286 85 V C -0.978 174.960 176.094 -0.259 0.000 1.026 85 V CA -0.571 61.646 62.300 -0.138 0.000 0.868 85 V CB 1.025 32.722 31.823 -0.210 0.000 0.982 85 V HN 0.557 nan 8.190 nan 0.000 0.443 86 Y N 4.381 124.642 120.300 -0.064 0.000 2.335 86 Y HA 0.559 5.137 4.550 0.046 0.000 0.339 86 Y C -0.324 175.634 175.900 0.097 0.000 0.987 86 Y CA -0.498 57.685 58.100 0.138 0.000 1.140 86 Y CB 1.009 39.600 38.460 0.218 0.000 1.173 86 Y HN 0.528 nan 8.280 nan 0.000 0.486 87 Y N 2.207 122.810 120.300 0.505 0.000 2.341 87 Y HA 0.463 5.012 4.550 -0.001 0.000 0.337 87 Y C 0.440 176.592 175.900 0.420 0.000 1.014 87 Y CA -1.333 57.023 58.100 0.426 0.000 1.111 87 Y CB 0.996 39.668 38.460 0.354 0.000 1.194 87 Y HN 0.709 nan 8.280 nan 0.000 0.462 88 c N 0.950 119.699 118.600 0.248 0.000 2.422 88 c HA 0.997 5.585 4.570 0.029 0.000 0.364 88 c C 0.215 174.327 174.090 0.038 0.000 1.251 88 c CA -0.611 55.536 56.329 -0.303 0.000 2.441 88 c CB 0.236 42.304 42.510 -0.737 0.000 2.393 88 c HN 1.028 nan 8.230 nan 0.000 0.606 89 A N 1.628 124.404 122.820 -0.073 0.000 2.610 89 A HA 0.819 5.156 4.320 0.029 0.000 0.291 89 A C -1.272 176.275 177.584 -0.062 0.000 1.086 89 A CA -0.522 51.481 52.037 -0.056 0.000 0.677 89 A CB 1.510 20.517 19.000 0.011 0.000 1.278 89 A HN 1.294 nan 8.150 nan 0.000 0.414 90 Q N 0.126 119.814 119.800 -0.186 0.000 2.389 90 Q HA 0.677 5.034 4.340 0.029 0.000 0.277 90 Q C -0.870 174.770 176.000 -0.602 0.000 1.082 90 Q CA -0.440 55.227 55.803 -0.225 0.000 0.810 90 Q CB 1.537 30.177 28.738 -0.164 0.000 1.374 90 Q HN 0.692 nan 8.270 nan 0.000 0.422 91 N N 2.061 120.383 118.700 -0.630 0.000 2.475 91 N HA 0.052 4.809 4.740 0.029 0.000 0.272 91 N C -0.323 174.886 175.510 -0.502 0.000 1.482 91 N CA -0.292 52.210 53.050 -0.913 0.000 0.863 91 N CB 0.131 37.491 38.487 -1.879 0.000 1.400 91 N HN 0.629 nan 8.380 nan 0.000 0.489 92 L N 0.498 121.531 121.223 -0.316 0.000 2.042 92 L HA 0.135 4.493 4.340 0.029 0.000 0.210 92 L C 0.199 176.891 176.870 -0.296 0.000 1.076 92 L CA 1.879 56.523 54.840 -0.326 0.000 0.749 92 L CB -0.068 41.912 42.059 -0.132 0.000 0.893 92 L HN 0.256 nan 8.230 nan 0.000 0.432 93 E N -1.666 118.396 120.200 -0.231 0.000 2.299 93 E HA 0.424 4.791 4.350 0.029 0.000 0.265 93 E C -1.207 175.294 176.600 -0.166 0.000 0.911 93 E CA -0.997 55.302 56.400 -0.169 0.000 0.789 93 E CB 2.348 31.985 29.700 -0.105 0.000 1.246 93 E HN -0.160 nan 8.360 nan 0.000 0.427 94 V N 3.579 123.430 119.914 -0.104 0.000 2.498 94 V HA 0.256 4.393 4.120 0.029 0.000 0.279 94 V C -1.796 174.284 176.094 -0.023 0.000 1.048 94 V CA -1.141 61.129 62.300 -0.049 0.000 0.967 94 V CB 0.669 32.480 31.823 -0.020 0.000 0.988 94 V HN 0.616 nan 8.190 nan 0.000 0.473 95 P HA 0.235 nan 4.420 nan 0.000 0.282 95 P C -0.764 176.561 177.300 0.043 0.000 1.259 95 P CA -0.933 62.200 63.100 0.054 0.000 0.826 95 P CB 0.625 32.373 31.700 0.080 0.000 1.064 96 W N 1.393 122.630 121.300 -0.106 0.000 2.484 96 W HA 0.115 4.795 4.660 0.034 0.000 0.337 96 W C 1.085 177.480 176.519 -0.208 0.000 1.214 96 W CA 1.085 58.305 57.345 -0.207 0.000 1.296 96 W CB -0.106 29.204 29.460 -0.249 0.000 1.174 96 W HN 0.364 nan 8.180 nan 0.000 0.564 97 T N 0.876 115.383 114.554 -0.078 0.000 2.916 97 T HA 0.793 5.160 4.350 0.029 0.000 0.292 97 T C -1.074 173.482 174.700 -0.240 0.000 1.064 97 T CA -1.026 61.049 62.100 -0.043 0.000 1.011 97 T CB 1.593 70.478 68.868 0.029 0.000 1.152 97 T HN 0.086 nan 8.240 nan 0.000 0.510 98 F N -0.157 119.843 119.950 0.083 0.000 2.563 98 F HA 0.694 5.250 4.527 0.048 0.000 0.316 98 F C 1.095 176.963 175.800 0.113 0.000 1.076 98 F CA -0.712 57.340 58.000 0.086 0.000 0.921 98 F CB 1.999 40.990 39.000 -0.015 0.000 1.209 98 F HN 1.038 nan 8.300 nan 0.000 0.462 99 G N 0.193 109.196 108.800 0.337 0.000 2.651 99 G HA2 0.371 4.348 3.960 0.029 0.000 0.260 99 G HA3 0.371 4.348 3.960 0.029 0.000 0.260 99 G C 0.971 176.081 174.900 0.351 0.000 1.216 99 G CA -0.190 45.077 45.100 0.278 0.000 0.913 99 G HN 0.945 nan 8.290 nan 0.000 0.535 100 G N -1.414 107.522 108.800 0.227 0.000 2.650 100 G HA2 0.468 4.445 3.960 0.029 0.000 0.214 100 G HA3 0.468 4.445 3.960 0.029 0.000 0.214 100 G C 0.973 175.949 174.900 0.126 0.000 1.136 100 G CA 0.940 46.154 45.100 0.189 0.000 0.789 100 G HN 1.987 nan 8.290 nan 0.000 0.536 101 G N -1.654 107.149 108.800 0.006 0.000 2.785 101 G HA2 0.128 4.105 3.960 0.029 0.000 0.686 101 G HA3 0.128 4.105 3.960 0.029 0.000 0.686 101 G C -0.565 174.204 174.900 -0.218 0.000 1.155 101 G CA -0.366 44.458 45.100 -0.460 0.000 0.760 101 G HN 0.568 nan 8.290 nan 0.000 0.624 102 T N 2.121 116.603 114.554 -0.121 0.000 2.809 102 T HA 0.528 4.895 4.350 0.029 0.000 0.284 102 T C 0.276 175.004 174.700 0.047 0.000 0.992 102 T CA -0.568 61.518 62.100 -0.025 0.000 0.957 102 T CB 1.602 70.524 68.868 0.090 0.000 0.942 102 T HN 0.726 nan 8.240 nan 0.000 0.439 103 K N 3.204 123.609 120.400 0.009 0.000 2.339 103 K HA 0.405 4.743 4.320 0.029 0.000 0.286 103 K C -0.616 176.124 176.600 0.233 0.000 1.050 103 K CA -0.517 55.856 56.287 0.145 0.000 0.956 103 K CB 0.288 32.907 32.500 0.198 0.000 0.990 103 K HN 0.514 nan 8.250 nan 0.000 0.475 104 L N 3.672 125.063 121.223 0.280 0.000 2.276 104 L HA 0.311 4.669 4.340 0.029 0.000 0.286 104 L C 0.220 177.216 176.870 0.209 0.000 1.061 104 L CA 0.207 55.186 54.840 0.231 0.000 0.807 104 L CB 0.847 43.075 42.059 0.283 0.000 1.177 104 L HN 0.841 nan 8.230 nan 0.000 0.429 105 E N 3.384 123.694 120.200 0.184 0.000 2.875 105 E HA 0.391 4.758 4.350 0.029 0.000 0.208 105 E C -1.155 175.525 176.600 0.133 0.000 0.712 105 E CA -0.916 55.599 56.400 0.193 0.000 1.321 105 E CB 1.449 31.295 29.700 0.244 0.000 1.796 105 E HN 0.412 nan 8.360 nan 0.000 0.410 106 K N 0.975 121.351 120.400 -0.040 0.000 2.761 106 K HA 0.219 4.556 4.320 0.029 0.000 0.257 106 K C -1.383 175.082 176.600 -0.225 0.000 1.053 106 K CA -0.290 55.960 56.287 -0.061 0.000 1.035 106 K CB 0.613 33.148 32.500 0.059 0.000 1.267 106 K HN 0.439 nan 8.250 nan 0.000 0.505 107 R N 1.740 121.894 120.500 -0.576 0.000 2.810 107 R HA 0.857 5.214 4.340 0.029 0.000 0.245 107 R C -0.458 175.697 176.300 -0.241 0.000 1.168 107 R CA -0.953 54.914 56.100 -0.389 0.000 1.096 107 R CB 0.803 30.857 30.300 -0.409 0.000 1.259 107 R HN 0.339 nan 8.270 nan 0.000 0.518 108 A N 1.117 123.885 122.820 -0.087 0.000 2.445 108 A HA 0.148 4.485 4.320 0.029 0.000 0.242 108 A C -0.622 177.046 177.584 0.141 0.000 1.075 108 A CA -0.414 51.645 52.037 0.036 0.000 0.777 108 A CB -0.120 18.897 19.000 0.028 0.000 1.013 108 A HN 0.734 nan 8.150 nan 0.000 0.493 109 D N 0.487 121.020 120.400 0.222 0.000 2.472 109 D HA 0.425 5.082 4.640 0.029 0.000 0.237 109 D C 0.144 176.597 176.300 0.256 0.000 1.141 109 D CA 1.438 55.628 54.000 0.316 0.000 0.875 109 D CB 0.831 41.767 40.800 0.227 0.000 1.192 109 D HN 0.755 nan 8.370 nan 0.000 0.450 110 A N 0.817 123.834 122.820 0.328 0.000 2.455 110 A HA 0.690 5.027 4.320 0.029 0.000 0.300 110 A C -0.525 177.204 177.584 0.242 0.000 1.040 110 A CA -0.697 51.479 52.037 0.232 0.000 0.697 110 A CB 1.541 20.649 19.000 0.180 0.000 1.265 110 A HN 0.553 nan 8.150 nan 0.000 0.407 111 A N 3.341 126.257 122.820 0.159 0.000 2.322 111 A HA 0.782 5.120 4.320 0.029 0.000 0.269 111 A C -2.307 175.283 177.584 0.010 0.000 1.094 111 A CA -1.464 50.622 52.037 0.081 0.000 0.807 111 A CB -0.226 18.822 19.000 0.079 0.000 1.047 111 A HN 0.610 nan 8.150 nan 0.000 0.487 112 P HA 0.186 nan 4.420 nan 0.000 0.275 112 P C -0.466 176.798 177.300 -0.060 0.000 1.228 112 P CA 0.096 63.152 63.100 -0.073 0.000 0.786 112 P CB 0.590 32.089 31.700 -0.335 0.000 0.927 113 T N 1.937 116.471 114.554 -0.034 0.000 2.743 113 T HA 0.303 4.670 4.350 0.029 0.000 0.293 113 T C 0.117 174.772 174.700 -0.074 0.000 0.945 113 T CA -0.276 61.802 62.100 -0.036 0.000 1.030 113 T CB 0.346 69.216 68.868 0.003 0.000 0.912 113 T HN 0.084 nan 8.240 nan 0.000 0.483 114 V N 3.543 123.410 119.914 -0.078 0.000 2.435 114 V HA 0.583 4.721 4.120 0.029 0.000 0.290 114 V C 0.114 176.164 176.094 -0.073 0.000 1.030 114 V CA -0.630 61.611 62.300 -0.099 0.000 0.881 114 V CB 1.827 33.573 31.823 -0.129 0.000 0.983 114 V HN 0.910 nan 8.190 nan 0.000 0.445 115 S N 4.412 120.075 115.700 -0.062 0.000 2.538 115 S HA 0.697 5.185 4.470 0.029 0.000 0.288 115 S C -0.696 173.722 174.600 -0.303 0.000 1.108 115 S CA -0.412 57.666 58.200 -0.202 0.000 0.971 115 S CB 1.905 64.981 63.200 -0.207 0.000 1.041 115 S HN 0.674 nan 8.310 nan 0.000 0.483 116 I N 2.550 122.885 120.570 -0.393 0.000 2.474 116 I HA 0.600 4.787 4.170 0.029 0.000 0.294 116 I C -1.852 173.985 176.117 -0.467 0.000 1.005 116 I CA -1.029 60.141 61.300 -0.217 0.000 1.113 116 I CB 0.902 38.949 38.000 0.078 0.000 1.289 116 I HN 0.539 nan 8.210 nan 0.000 0.436 117 F N 7.592 127.587 119.950 0.075 0.000 2.434 117 F HA 0.494 5.039 4.527 0.030 0.000 0.355 117 F C -2.229 173.454 175.800 -0.196 0.000 1.115 117 F CA -2.353 55.603 58.000 -0.073 0.000 1.010 117 F CB 0.919 39.895 39.000 -0.040 0.000 1.234 117 F HN 0.244 nan 8.300 nan 0.000 0.439 118 P HA 0.134 nan 4.420 nan 0.000 0.269 118 P C -2.474 174.675 177.300 -0.251 0.000 1.215 118 P CA -1.023 61.729 63.100 -0.580 0.000 0.780 118 P CB 0.001 31.170 31.700 -0.885 0.000 0.898 119 P HA -0.018 nan 4.420 nan 0.000 0.265 119 P C -0.015 177.182 177.300 -0.171 0.000 1.187 119 P CA 0.400 63.329 63.100 -0.285 0.000 0.766 119 P CB 0.104 31.493 31.700 -0.517 0.000 0.820 120 S N 0.674 116.297 115.700 -0.128 0.000 2.632 120 S HA 0.159 4.647 4.470 0.029 0.000 0.267 120 S C 1.460 176.022 174.600 -0.062 0.000 1.276 120 S CA 0.047 58.197 58.200 -0.082 0.000 0.998 120 S CB 0.616 63.770 63.200 -0.078 0.000 0.953 120 S HN 0.474 nan 8.310 nan 0.000 0.547 121 S N 0.785 116.464 115.700 -0.035 0.000 2.400 121 S HA -0.198 4.290 4.470 0.029 0.000 0.232 121 S C 1.308 175.893 174.600 -0.026 0.000 1.025 121 S CA 1.378 59.568 58.200 -0.018 0.000 0.993 121 S CB -0.779 62.417 63.200 -0.007 0.000 0.808 121 S HN 0.784 nan 8.310 nan 0.000 0.478 122 E N 1.462 121.640 120.200 -0.037 0.000 2.072 122 E HA -0.090 4.278 4.350 0.029 0.000 0.191 122 E C 2.258 178.830 176.600 -0.046 0.000 0.985 122 E CA 1.234 57.611 56.400 -0.038 0.000 0.801 122 E CB -0.402 29.272 29.700 -0.043 0.000 0.750 122 E HN 0.720 nan 8.360 nan 0.000 0.452 123 Q N 0.204 119.965 119.800 -0.064 0.000 2.084 123 Q HA -0.134 4.223 4.340 0.029 0.000 0.202 123 Q C 2.084 178.045 176.000 -0.064 0.000 0.978 123 Q CA 0.992 56.750 55.803 -0.074 0.000 0.844 123 Q CB -0.046 28.628 28.738 -0.107 0.000 0.898 123 Q HN 0.296 nan 8.270 nan 0.000 0.426 124 L N -0.179 121.010 121.223 -0.058 0.000 2.046 124 L HA -0.196 4.161 4.340 0.029 0.000 0.208 124 L C 2.464 179.329 176.870 -0.008 0.000 1.077 124 L CA 1.502 56.326 54.840 -0.027 0.000 0.747 124 L CB -0.693 41.368 42.059 0.004 0.000 0.896 124 L HN 0.237 nan 8.230 nan 0.000 0.432 125 T N -0.677 113.870 114.554 -0.011 0.000 2.737 125 T HA -0.196 4.171 4.350 0.029 0.000 0.269 125 T C 2.016 176.710 174.700 -0.010 0.000 1.040 125 T CA 1.746 63.842 62.100 -0.007 0.000 1.142 125 T CB -0.260 68.602 68.868 -0.010 0.000 0.861 125 T HN 0.559 nan 8.240 nan 0.000 0.456 126 S N 0.178 115.867 115.700 -0.019 0.000 2.522 126 S HA 0.269 4.756 4.470 0.029 0.000 0.227 126 S C 1.848 176.438 174.600 -0.016 0.000 0.986 126 S CA 0.868 59.056 58.200 -0.020 0.000 0.929 126 S CB -0.286 62.896 63.200 -0.030 0.000 0.769 126 S HN 0.762 nan 8.310 nan 0.000 0.529 127 G N -0.259 108.533 108.800 -0.012 0.000 2.175 127 G HA2 -0.054 3.923 3.960 0.029 0.000 0.244 127 G HA3 -0.054 3.923 3.960 0.029 0.000 0.244 127 G C 0.295 175.187 174.900 -0.013 0.000 0.982 127 G CA -0.212 44.886 45.100 -0.004 0.000 0.641 127 G HN 1.140 nan 8.290 nan 0.000 0.527 128 G N -0.895 107.884 108.800 -0.036 0.000 2.417 128 G HA2 0.794 4.772 3.960 0.029 0.000 0.334 128 G HA3 0.794 4.772 3.960 0.029 0.000 0.334 128 G C -0.066 174.767 174.900 -0.112 0.000 1.150 128 G CA -0.027 45.037 45.100 -0.060 0.000 0.923 128 G HN 1.624 nan 8.290 nan 0.000 0.485 129 A N 1.018 123.746 122.820 -0.154 0.000 3.409 129 A HA 0.603 4.941 4.320 0.029 0.000 0.282 129 A C 0.225 177.626 177.584 -0.305 0.000 1.064 129 A CA -0.413 51.428 52.037 -0.327 0.000 0.889 129 A CB 0.191 18.929 19.000 -0.435 0.000 1.251 129 A HN 0.600 nan 8.150 nan 0.000 0.538 130 S N 0.526 116.093 115.700 -0.221 0.000 2.510 130 S HA 0.383 4.870 4.470 0.029 0.000 0.279 130 S C 0.342 174.830 174.600 -0.187 0.000 1.284 130 S CA -0.103 57.988 58.200 -0.181 0.000 1.059 130 S CB 0.910 64.037 63.200 -0.122 0.000 0.901 130 S HN 0.504 nan 8.310 nan 0.000 0.491 131 V N 4.590 124.401 119.914 -0.172 0.000 2.394 131 V HA 0.426 4.563 4.120 0.029 0.000 0.282 131 V C -0.029 176.150 176.094 0.140 0.000 1.031 131 V CA -0.698 61.593 62.300 -0.015 0.000 0.881 131 V CB 1.418 33.254 31.823 0.021 0.000 0.982 131 V HN 0.625 nan 8.190 nan 0.000 0.451 132 V N 3.724 123.837 119.914 0.332 0.000 2.459 132 V HA 0.387 4.524 4.120 0.029 0.000 0.295 132 V C -0.180 176.274 176.094 0.600 0.000 1.029 132 V CA -0.483 62.078 62.300 0.434 0.000 0.874 132 V CB 1.795 33.802 31.823 0.306 0.000 0.985 132 V HN 1.023 nan 8.190 nan 0.000 0.438 133 c N 6.644 125.584 118.600 0.567 0.000 2.281 133 c HA 0.665 5.252 4.570 0.029 0.000 0.323 133 c C -0.597 173.680 174.090 0.313 0.000 1.270 133 c CA -0.724 55.784 56.329 0.298 0.000 1.559 133 c CB -0.409 42.085 42.510 -0.027 0.000 2.239 133 c HN 0.759 nan 8.230 nan 0.000 0.488 134 F N 7.026 127.058 119.950 0.137 0.000 2.427 134 F HA 0.757 5.298 4.527 0.024 0.000 0.346 134 F C -0.988 174.845 175.800 0.054 0.000 1.120 134 F CA -1.052 57.031 58.000 0.139 0.000 1.033 134 F CB 0.980 40.156 39.000 0.294 0.000 1.126 134 F HN 0.368 nan 8.300 nan 0.000 0.462 135 L N 6.347 127.255 121.223 -0.525 0.000 2.298 135 L HA 0.382 4.740 4.340 0.029 0.000 0.284 135 L C -0.396 176.175 176.870 -0.499 0.000 1.013 135 L CA -0.494 54.090 54.840 -0.428 0.000 0.824 135 L CB 1.246 43.083 42.059 -0.370 0.000 1.221 135 L HN 0.619 nan 8.230 nan 0.000 0.418 136 N N 3.177 121.650 118.700 -0.378 0.000 2.342 136 N HA 0.299 5.057 4.740 0.029 0.000 0.293 136 N C -0.749 174.754 175.510 -0.012 0.000 1.026 136 N CA -0.464 52.397 53.050 -0.316 0.000 0.857 136 N CB 0.734 39.099 38.487 -0.202 0.000 1.256 136 N HN 0.540 nan 8.380 nan 0.000 0.484 137 N N 2.091 120.750 118.700 -0.067 0.000 2.699 137 N HA -0.191 4.567 4.740 0.029 0.000 0.257 137 N C -1.478 174.053 175.510 0.034 0.000 1.077 137 N CA 0.950 53.969 53.050 -0.052 0.000 0.702 137 N CB -1.503 36.987 38.487 0.005 0.000 0.886 137 N HN 0.472 nan 8.380 nan 0.000 0.549 138 F N -1.497 118.465 119.950 0.021 0.000 2.598 138 F HA 0.849 5.395 4.527 0.033 0.000 0.327 138 F C -0.430 175.517 175.800 0.246 0.000 1.057 138 F CA -1.357 56.646 58.000 0.005 0.000 0.957 138 F CB 1.407 40.232 39.000 -0.292 0.000 1.278 138 F HN 0.025 nan 8.300 nan 0.000 0.484 139 Y N 1.911 122.437 120.300 0.377 0.000 2.480 139 Y HA 0.535 5.100 4.550 0.025 0.000 0.329 139 Y C -2.971 173.241 175.900 0.521 0.000 1.127 139 Y CA -2.203 56.149 58.100 0.420 0.000 1.037 139 Y CB 2.553 41.160 38.460 0.246 0.000 1.320 139 Y HN 0.509 nan 8.280 nan 0.000 0.446 140 P HA 0.176 nan 4.420 nan 0.000 0.289 140 P C -0.159 177.125 177.300 -0.027 0.000 1.299 140 P CA -0.191 62.447 63.100 -0.770 0.000 0.766 140 P CB 1.337 32.620 31.700 -0.695 0.000 1.226 141 K N -0.541 119.654 120.400 -0.342 0.000 2.148 141 K HA -0.061 4.276 4.320 0.029 0.000 0.204 141 K C 0.145 176.819 176.600 0.123 0.000 1.050 141 K CA 1.011 57.081 56.287 -0.362 0.000 0.942 141 K CB -0.290 31.522 32.500 -1.147 0.000 0.724 141 K HN 0.373 nan 8.250 nan 0.000 0.446 142 D N 1.135 121.530 120.400 -0.009 0.000 2.390 142 D HA 0.128 4.785 4.640 0.029 0.000 0.249 142 D C -0.324 176.092 176.300 0.193 0.000 1.144 142 D CA 0.587 54.614 54.000 0.045 0.000 0.880 142 D CB 1.181 41.936 40.800 -0.074 0.000 1.182 142 D HN 0.222 nan 8.370 nan 0.000 0.451 143 I N 1.617 122.325 120.570 0.230 0.000 2.828 143 I HA 0.133 4.320 4.170 0.029 0.000 0.295 143 I C -1.620 174.554 176.117 0.095 0.000 1.459 143 I CA -0.656 60.712 61.300 0.113 0.000 1.015 143 I CB 2.348 40.260 38.000 -0.146 0.000 1.345 143 I HN 0.200 nan 8.210 nan 0.000 0.449 144 N N 6.179 124.881 118.700 0.004 0.000 2.342 144 N HA 0.583 5.341 4.740 0.029 0.000 0.293 144 N C -2.012 173.459 175.510 -0.065 0.000 1.026 144 N CA -0.318 52.734 53.050 0.003 0.000 0.857 144 N CB 2.285 40.773 38.487 0.002 0.000 1.256 144 N HN 0.328 nan 8.380 nan 0.000 0.484 145 V N 3.076 122.956 119.914 -0.057 0.000 2.495 145 V HA 0.408 4.546 4.120 0.029 0.000 0.298 145 V C -0.119 175.926 176.094 -0.080 0.000 1.031 145 V CA -0.769 61.454 62.300 -0.128 0.000 0.871 145 V CB 1.703 33.433 31.823 -0.154 0.000 0.988 145 V HN 0.627 nan 8.190 nan 0.000 0.432 146 K N 3.507 123.813 120.400 -0.156 0.000 2.345 146 K HA 0.473 4.810 4.320 0.029 0.000 0.255 146 K C -1.789 174.703 176.600 -0.179 0.000 0.934 146 K CA -0.579 55.666 56.287 -0.071 0.000 0.801 146 K CB 1.471 33.942 32.500 -0.048 0.000 1.137 146 K HN 0.600 nan 8.250 nan 0.000 0.424 147 W N 3.451 124.748 121.300 -0.005 0.000 2.469 147 W HA 0.393 5.069 4.660 0.026 0.000 0.320 147 W C -0.301 176.197 176.519 -0.035 0.000 1.086 147 W CA -0.477 56.866 57.345 -0.003 0.000 1.211 147 W CB 1.419 30.894 29.460 0.024 0.000 1.298 147 W HN 0.289 nan 8.180 nan 0.000 0.525 148 K N 4.309 124.804 120.400 0.158 0.000 2.426 148 K HA 0.567 4.905 4.320 0.029 0.000 0.254 148 K C -0.936 175.644 176.600 -0.034 0.000 0.936 148 K CA -0.751 55.556 56.287 0.034 0.000 0.801 148 K CB 2.006 34.489 32.500 -0.030 0.000 1.139 148 K HN 0.344 nan 8.250 nan 0.000 0.424 149 I N 2.873 123.356 120.570 -0.145 0.000 2.382 149 I HA 0.100 4.287 4.170 0.029 0.000 0.286 149 I C -0.484 175.439 176.117 -0.324 0.000 1.002 149 I CA -0.585 60.484 61.300 -0.385 0.000 1.135 149 I CB 1.554 39.243 38.000 -0.518 0.000 1.288 149 I HN 0.668 nan 8.210 nan 0.000 0.448 150 D N 5.662 125.880 120.400 -0.304 0.000 2.702 150 D HA -0.215 4.442 4.640 0.029 0.000 0.233 150 D C 1.195 177.430 176.300 -0.108 0.000 1.164 150 D CA 1.715 55.618 54.000 -0.162 0.000 0.638 150 D CB -0.786 39.965 40.800 -0.083 0.000 1.041 150 D HN 1.145 nan 8.370 nan 0.000 0.422 151 G N -1.626 107.110 108.800 -0.107 0.000 2.225 151 G HA2 -0.293 3.684 3.960 0.029 0.000 0.254 151 G HA3 -0.293 3.684 3.960 0.029 0.000 0.254 151 G C 0.335 175.200 174.900 -0.058 0.000 0.988 151 G CA 0.407 45.465 45.100 -0.070 0.000 0.625 151 G HN 0.627 nan 8.290 nan 0.000 0.527 152 S N 0.501 116.159 115.700 -0.071 0.000 2.437 152 S HA 0.545 5.033 4.470 0.029 0.000 0.305 152 S C -0.034 174.541 174.600 -0.041 0.000 1.109 152 S CA -0.446 57.724 58.200 -0.051 0.000 1.099 152 S CB 2.237 65.405 63.200 -0.053 0.000 1.004 152 S HN 0.551 nan 8.310 nan 0.000 0.475 153 E N 2.105 122.297 120.200 -0.014 0.000 2.502 153 E HA -0.009 4.358 4.350 0.029 0.000 0.261 153 E C -0.275 176.339 176.600 0.023 0.000 0.974 153 E CA 0.076 56.486 56.400 0.017 0.000 0.936 153 E CB 0.474 30.186 29.700 0.019 0.000 0.926 153 E HN 0.226 nan 8.360 nan 0.000 0.459 154 R N 3.368 123.909 120.500 0.069 0.000 2.439 154 R HA 0.176 4.534 4.340 0.029 0.000 0.310 154 R C -0.381 175.972 176.300 0.088 0.000 0.955 154 R CA -0.175 55.957 56.100 0.052 0.000 0.853 154 R CB 1.301 31.622 30.300 0.036 0.000 1.171 154 R HN 0.790 nan 8.270 nan 0.000 0.449 155 Q N 1.270 121.101 119.800 0.050 0.000 2.422 155 Q HA 0.237 4.595 4.340 0.029 0.000 0.255 155 Q C -0.298 175.718 176.000 0.027 0.000 0.864 155 Q CA 0.076 55.915 55.803 0.061 0.000 0.968 155 Q CB 0.682 29.454 28.738 0.057 0.000 1.130 155 Q HN 0.572 nan 8.270 nan 0.000 0.556 156 N N 0.107 118.812 118.700 0.009 0.000 2.483 156 N HA 0.185 4.943 4.740 0.029 0.000 0.264 156 N C 0.398 175.891 175.510 -0.029 0.000 1.197 156 N CA 0.646 53.695 53.050 -0.001 0.000 0.927 156 N CB 0.733 39.222 38.487 0.003 0.000 1.065 156 N HN 0.360 nan 8.380 nan 0.000 0.461 157 G N 0.518 109.301 108.800 -0.028 0.000 2.157 157 G HA2 -0.250 3.727 3.960 0.029 0.000 0.248 157 G HA3 -0.250 3.727 3.960 0.029 0.000 0.248 157 G C -0.132 174.711 174.900 -0.095 0.000 0.979 157 G CA -0.228 44.838 45.100 -0.056 0.000 0.650 157 G HN 0.449 nan 8.290 nan 0.000 0.529 158 V N 1.415 121.287 119.914 -0.070 0.000 2.394 158 V HA 0.762 4.900 4.120 0.029 0.000 0.282 158 V C 0.453 176.563 176.094 0.026 0.000 1.031 158 V CA -0.488 61.772 62.300 -0.066 0.000 0.881 158 V CB 1.646 33.468 31.823 -0.003 0.000 0.982 158 V HN 0.311 nan 8.190 nan 0.000 0.451 159 L N 4.805 126.054 121.223 0.043 0.000 2.401 159 L HA 0.579 4.936 4.340 0.029 0.000 0.266 159 L C -0.538 176.395 176.870 0.105 0.000 0.991 159 L CA -0.495 54.394 54.840 0.081 0.000 0.818 159 L CB 2.453 44.549 42.059 0.060 0.000 1.321 159 L HN 0.631 nan 8.230 nan 0.000 0.413 160 N N 0.700 119.478 118.700 0.130 0.000 2.314 160 N HA 0.636 5.394 4.740 0.029 0.000 0.304 160 N C -1.285 174.312 175.510 0.145 0.000 1.073 160 N CA -0.526 52.564 53.050 0.067 0.000 0.822 160 N CB 2.222 40.718 38.487 0.014 0.000 1.280 160 N HN 0.355 nan 8.380 nan 0.000 0.489 161 S N 0.832 116.553 115.700 0.034 0.000 2.546 161 S HA 0.427 4.915 4.470 0.029 0.000 0.272 161 S C -1.624 173.081 174.600 0.174 0.000 1.140 161 S CA -0.667 57.671 58.200 0.230 0.000 0.920 161 S CB 0.778 64.084 63.200 0.177 0.000 1.083 161 S HN 0.474 nan 8.310 nan 0.000 0.476 162 W N 2.521 123.913 121.300 0.153 0.000 2.497 162 W HA 0.374 5.046 4.660 0.019 0.000 0.359 162 W C 0.836 177.459 176.519 0.174 0.000 1.131 162 W CA -0.803 56.649 57.345 0.179 0.000 1.280 162 W CB 1.619 31.174 29.460 0.157 0.000 1.319 162 W HN 0.765 nan 8.180 nan 0.000 0.626 163 T N -1.406 113.391 114.554 0.404 0.000 2.770 163 T HA 0.165 4.532 4.350 0.029 0.000 0.281 163 T C 0.001 174.899 174.700 0.331 0.000 0.981 163 T CA -0.660 61.615 62.100 0.291 0.000 0.955 163 T CB 1.115 70.105 68.868 0.204 0.000 1.060 163 T HN 0.174 nan 8.240 nan 0.000 0.531 164 D N 0.358 120.885 120.400 0.211 0.000 2.383 164 D HA 0.138 4.795 4.640 0.029 0.000 0.248 164 D C 0.244 176.566 176.300 0.036 0.000 1.170 164 D CA -0.287 53.822 54.000 0.182 0.000 0.977 164 D CB 0.697 41.568 40.800 0.118 0.000 1.120 164 D HN 0.664 nan 8.370 nan 0.000 0.481 165 Q N 0.893 120.630 119.800 -0.106 0.000 2.300 165 Q HA -0.022 4.336 4.340 0.029 0.000 0.280 165 Q C -0.702 175.164 176.000 -0.223 0.000 1.033 165 Q CA -0.051 55.460 55.803 -0.487 0.000 0.903 165 Q CB 0.569 29.049 28.738 -0.432 0.000 1.195 165 Q HN 0.266 nan 8.270 nan 0.000 0.386 166 D N 1.487 121.743 120.400 -0.239 0.000 2.389 166 D HA 0.018 4.675 4.640 0.029 0.000 0.247 166 D C 0.339 176.590 176.300 -0.082 0.000 1.128 166 D CA 0.296 54.226 54.000 -0.116 0.000 0.884 166 D CB 1.003 41.741 40.800 -0.104 0.000 1.194 166 D HN 0.524 nan 8.370 nan 0.000 0.441 167 S N 1.925 117.601 115.700 -0.039 0.000 2.474 167 S HA -0.085 4.402 4.470 0.029 0.000 0.235 167 S C 1.201 175.790 174.600 -0.019 0.000 0.997 167 S CA 0.983 59.173 58.200 -0.018 0.000 0.949 167 S CB 0.055 63.255 63.200 -0.000 0.000 0.766 167 S HN 0.455 nan 8.310 nan 0.000 0.517 168 K N 0.373 120.756 120.400 -0.028 0.000 2.354 168 K HA 0.072 4.410 4.320 0.029 0.000 0.210 168 K C 1.147 177.724 176.600 -0.038 0.000 1.184 168 K CA 0.863 57.136 56.287 -0.023 0.000 0.880 168 K CB -0.080 32.412 32.500 -0.013 0.000 1.328 168 K HN 0.217 nan 8.250 nan 0.000 0.466 169 D N 0.153 120.523 120.400 -0.049 0.000 2.349 169 D HA 0.039 4.697 4.640 0.029 0.000 0.214 169 D C -0.106 176.136 176.300 -0.096 0.000 1.063 169 D CA 0.159 54.125 54.000 -0.058 0.000 0.847 169 D CB 0.398 41.175 40.800 -0.039 0.000 0.933 169 D HN -0.046 nan 8.370 nan 0.000 0.513 170 S N -0.828 114.799 115.700 -0.122 0.000 3.521 170 S HA -0.182 4.306 4.470 0.029 0.000 0.328 170 S C 0.515 174.981 174.600 -0.224 0.000 1.165 170 S CA 1.058 59.149 58.200 -0.181 0.000 0.941 170 S CB -2.577 60.509 63.200 -0.191 0.000 0.951 170 S HN 0.840 nan 8.310 nan 0.000 0.539 171 T N -1.301 113.135 114.554 -0.198 0.000 2.912 171 T HA 0.746 5.114 4.350 0.029 0.000 0.280 171 T C -0.228 174.234 174.700 -0.397 0.000 0.989 171 T CA -0.655 61.342 62.100 -0.173 0.000 0.995 171 T CB 0.973 69.780 68.868 -0.102 0.000 1.077 171 T HN 0.161 nan 8.240 nan 0.000 0.531 172 Y N -0.560 119.555 120.300 -0.309 0.000 2.567 172 Y HA 0.663 5.226 4.550 0.022 0.000 0.333 172 Y C 0.625 176.065 175.900 -0.767 0.000 1.106 172 Y CA -0.805 57.038 58.100 -0.429 0.000 1.157 172 Y CB 2.357 40.595 38.460 -0.369 0.000 1.277 172 Y HN 0.757 nan 8.280 nan 0.000 0.490 173 S N 1.817 117.393 115.700 -0.205 0.000 2.595 173 S HA 0.803 5.291 4.470 0.029 0.000 0.281 173 S C -1.235 173.382 174.600 0.029 0.000 1.117 173 S CA -0.884 57.221 58.200 -0.158 0.000 0.873 173 S CB 1.875 65.073 63.200 -0.004 0.000 1.108 173 S HN 0.589 nan 8.310 nan 0.000 0.477 174 M N 0.395 119.980 119.600 -0.025 0.000 2.465 174 M HA 0.741 5.238 4.480 0.029 0.000 0.284 174 M C -1.040 175.240 176.300 -0.032 0.000 1.212 174 M CA -0.510 54.668 55.300 -0.202 0.000 0.910 174 M CB 1.948 34.017 32.600 -0.886 0.000 1.725 174 M HN 0.456 nan 8.290 nan 0.000 0.477 175 S N 1.214 116.956 115.700 0.070 0.000 2.501 175 S HA 0.818 5.306 4.470 0.029 0.000 0.301 175 S C -0.666 173.977 174.600 0.071 0.000 1.096 175 S CA -0.591 57.736 58.200 0.211 0.000 1.063 175 S CB 1.689 65.041 63.200 0.254 0.000 1.042 175 S HN 0.937 nan 8.310 nan 0.000 0.494 176 S N 1.812 117.611 115.700 0.165 0.000 2.449 176 S HA 0.643 5.130 4.470 0.029 0.000 0.310 176 S C -0.788 174.043 174.600 0.386 0.000 1.096 176 S CA -0.423 57.933 58.200 0.259 0.000 1.095 176 S CB 0.615 64.020 63.200 0.342 0.000 1.007 176 S HN 0.817 nan 8.310 nan 0.000 0.474 177 T N 5.269 119.949 114.554 0.209 0.000 2.812 177 T HA 0.420 4.788 4.350 0.029 0.000 0.282 177 T C -0.970 173.635 174.700 -0.157 0.000 0.990 177 T CA -0.428 61.713 62.100 0.069 0.000 0.960 177 T CB 1.093 69.981 68.868 0.035 0.000 0.948 177 T HN 0.521 nan 8.240 nan 0.000 0.438 178 L N 4.127 125.080 121.223 -0.450 0.000 2.262 178 L HA 0.502 4.860 4.340 0.029 0.000 0.288 178 L C -0.085 176.598 176.870 -0.312 0.000 1.035 178 L CA 0.142 54.624 54.840 -0.597 0.000 0.820 178 L CB 0.747 42.101 42.059 -1.174 0.000 1.204 178 L HN 0.543 nan 8.230 nan 0.000 0.424 179 T N 6.977 121.415 114.554 -0.193 0.000 2.733 179 T HA 0.601 4.968 4.350 0.029 0.000 0.294 179 T C -0.215 174.433 174.700 -0.086 0.000 0.956 179 T CA -0.087 61.941 62.100 -0.121 0.000 0.987 179 T CB 0.134 68.955 68.868 -0.077 0.000 0.920 179 T HN 0.444 nan 8.240 nan 0.000 0.470 180 L N 2.595 123.775 121.223 -0.073 0.000 2.350 180 L HA 0.596 4.954 4.340 0.029 0.000 0.260 180 L C 0.900 177.767 176.870 -0.005 0.000 1.015 180 L CA -1.305 53.530 54.840 -0.008 0.000 0.821 180 L CB 2.163 44.260 42.059 0.063 0.000 1.370 180 L HN 0.570 nan 8.230 nan 0.000 0.416 181 T N -2.876 111.697 114.554 0.033 0.000 2.868 181 T HA 0.118 4.485 4.350 0.029 0.000 0.292 181 T C 0.926 175.674 174.700 0.080 0.000 1.028 181 T CA -0.489 61.632 62.100 0.036 0.000 1.059 181 T CB 1.304 70.195 68.868 0.039 0.000 0.991 181 T HN 0.750 nan 8.240 nan 0.000 0.531 182 K N 0.640 121.080 120.400 0.065 0.000 2.074 182 K HA -0.270 4.068 4.320 0.029 0.000 0.209 182 K C 1.774 178.469 176.600 0.159 0.000 1.048 182 K CA 2.303 58.665 56.287 0.125 0.000 0.926 182 K CB -0.477 32.071 32.500 0.079 0.000 0.713 182 K HN 0.812 nan 8.250 nan 0.000 0.444 183 D N 0.238 120.698 120.400 0.101 0.000 2.117 183 D HA -0.165 4.492 4.640 0.029 0.000 0.197 183 D C 1.592 177.954 176.300 0.102 0.000 0.987 183 D CA 1.566 55.614 54.000 0.082 0.000 0.829 183 D CB 0.093 40.923 40.800 0.051 0.000 0.961 183 D HN 0.357 nan 8.370 nan 0.000 0.460 184 E N -1.193 119.086 120.200 0.132 0.000 2.051 184 E HA -0.214 4.153 4.350 0.029 0.000 0.192 184 E C 1.951 178.721 176.600 0.283 0.000 0.991 184 E CA 0.892 57.398 56.400 0.176 0.000 0.799 184 E CB -0.333 29.470 29.700 0.172 0.000 0.748 184 E HN 0.413 nan 8.360 nan 0.000 0.449 185 Y N 2.087 122.481 120.300 0.157 0.000 2.151 185 Y HA -0.212 4.357 4.550 0.031 0.000 0.284 185 Y C 1.508 177.550 175.900 0.237 0.000 1.166 185 Y CA 1.660 59.886 58.100 0.210 0.000 1.163 185 Y CB -0.002 38.497 38.460 0.066 0.000 0.974 185 Y HN -0.009 nan 8.280 nan 0.000 0.511 186 E N -0.218 120.024 120.200 0.070 0.000 2.512 186 E HA -0.032 4.336 4.350 0.029 0.000 0.195 186 E C 1.452 178.006 176.600 -0.078 0.000 1.083 186 E CA 0.021 56.385 56.400 -0.059 0.000 0.873 186 E CB -0.000 29.715 29.700 0.026 0.000 0.897 186 E HN 0.506 nan 8.360 nan 0.000 0.514 187 R N -0.174 120.265 120.500 -0.103 0.000 2.362 187 R HA 0.154 4.511 4.340 0.029 0.000 0.227 187 R C -0.151 175.806 176.300 -0.572 0.000 0.905 187 R CA 0.177 56.097 56.100 -0.299 0.000 1.067 187 R CB 0.407 30.504 30.300 -0.338 0.000 1.078 187 R HN 0.170 nan 8.270 nan 0.000 0.516 188 H N -2.144 116.897 119.070 -0.047 0.000 2.946 188 H HA 0.261 4.835 4.556 0.029 0.000 0.365 188 H C 0.047 175.309 175.328 -0.111 0.000 1.197 188 H CA -0.761 55.216 56.048 -0.118 0.000 1.131 188 H CB 1.762 31.386 29.762 -0.230 0.000 1.849 188 H HN -0.163 nan 8.280 nan 0.000 0.555 189 N N -0.082 118.600 118.700 -0.030 0.000 2.571 189 N HA 0.014 4.772 4.740 0.029 0.000 0.195 189 N C -0.133 175.339 175.510 -0.063 0.000 1.040 189 N CA 0.256 53.297 53.050 -0.015 0.000 0.890 189 N CB 0.595 39.071 38.487 -0.018 0.000 1.233 189 N HN 0.311 nan 8.380 nan 0.000 0.435 190 S N 0.010 115.569 115.700 -0.236 0.000 2.442 190 S HA 0.384 4.871 4.470 0.029 0.000 0.297 190 S C -1.579 172.691 174.600 -0.551 0.000 1.131 190 S CA -0.469 57.567 58.200 -0.274 0.000 1.092 190 S CB 0.177 63.268 63.200 -0.181 0.000 0.998 190 S HN 0.192 nan 8.310 nan 0.000 0.478 191 Y N 2.508 122.529 120.300 -0.465 0.000 2.331 191 Y HA 0.428 4.995 4.550 0.029 0.000 0.334 191 Y C 0.491 176.223 175.900 -0.281 0.000 0.960 191 Y CA -0.608 57.243 58.100 -0.414 0.000 1.130 191 Y CB 2.213 40.232 38.460 -0.735 0.000 1.164 191 Y HN 0.457 nan 8.280 nan 0.000 0.458 192 T N 3.190 117.762 114.554 0.030 0.000 2.886 192 T HA 0.496 4.864 4.350 0.029 0.000 0.292 192 T C -0.930 173.650 174.700 -0.201 0.000 1.012 192 T CA -0.682 61.382 62.100 -0.059 0.000 0.982 192 T CB 0.549 69.365 68.868 -0.086 0.000 1.018 192 T HN 0.754 nan 8.240 nan 0.000 0.451 193 c N 2.162 120.514 118.600 -0.413 0.000 2.456 193 c HA 0.830 5.417 4.570 0.029 0.000 0.325 193 c C -0.447 173.395 174.090 -0.413 0.000 1.217 193 c CA -0.884 55.001 56.329 -0.739 0.000 1.687 193 c CB 0.498 42.270 42.510 -1.231 0.000 2.270 193 c HN 0.906 nan 8.230 nan 0.000 0.499 194 E N 1.725 121.703 120.200 -0.370 0.000 2.185 194 E HA 0.582 4.949 4.350 0.029 0.000 0.261 194 E C -0.656 175.811 176.600 -0.221 0.000 0.879 194 E CA -0.310 55.951 56.400 -0.231 0.000 0.756 194 E CB 2.072 31.676 29.700 -0.160 0.000 1.152 194 E HN 0.962 nan 8.360 nan 0.000 0.416 195 A N 2.877 125.579 122.820 -0.198 0.000 2.260 195 A HA 0.477 4.814 4.320 0.029 0.000 0.314 195 A C -0.211 177.293 177.584 -0.132 0.000 1.257 195 A CA -0.461 51.461 52.037 -0.193 0.000 0.871 195 A CB 0.836 19.691 19.000 -0.242 0.000 1.166 195 A HN 0.460 nan 8.150 nan 0.000 0.522 196 T N 3.367 117.859 114.554 -0.102 0.000 2.758 196 T HA 0.480 4.848 4.350 0.029 0.000 0.285 196 T C -0.497 174.199 174.700 -0.007 0.000 0.981 196 T CA -0.027 62.041 62.100 -0.053 0.000 0.965 196 T CB 0.187 69.026 68.868 -0.047 0.000 0.927 196 T HN 0.735 nan 8.240 nan 0.000 0.448 197 H N 1.917 120.915 119.070 -0.120 0.000 2.946 197 H HA 0.299 4.873 4.556 0.029 0.000 0.365 197 H C 0.788 176.078 175.328 -0.063 0.000 1.197 197 H CA -0.821 55.158 56.048 -0.114 0.000 1.131 197 H CB 1.906 31.576 29.762 -0.154 0.000 1.849 197 H HN 0.625 nan 8.280 nan 0.000 0.555 198 K N 0.161 120.192 120.400 -0.615 0.000 2.362 198 K HA -0.068 4.269 4.320 0.029 0.000 0.200 198 K C 1.076 177.560 176.600 -0.194 0.000 1.046 198 K CA 1.748 57.823 56.287 -0.353 0.000 0.952 198 K CB -0.097 32.186 32.500 -0.361 0.000 0.753 198 K HN 0.496 nan 8.250 nan 0.000 0.466 199 T N -1.929 112.554 114.554 -0.117 0.000 3.051 199 T HA -0.046 4.321 4.350 0.029 0.000 0.269 199 T C 0.874 175.595 174.700 0.035 0.000 1.127 199 T CA 0.526 62.659 62.100 0.054 0.000 1.107 199 T CB -0.026 68.976 68.868 0.224 0.000 0.898 199 T HN 0.227 nan 8.240 nan 0.000 0.517 200 S N -0.221 115.487 115.700 0.012 0.000 2.596 200 S HA 0.472 4.960 4.470 0.029 0.000 0.270 200 S C 0.840 175.430 174.600 -0.017 0.000 1.155 200 S CA -0.082 58.119 58.200 0.002 0.000 0.827 200 S CB 1.525 64.731 63.200 0.011 0.000 1.130 200 S HN 0.316 nan 8.310 nan 0.000 0.467 201 T N -0.128 114.416 114.554 -0.018 0.000 3.051 201 T HA 0.260 4.627 4.350 0.029 0.000 0.255 201 T C 0.618 175.304 174.700 -0.023 0.000 1.085 201 T CA 0.179 62.264 62.100 -0.023 0.000 1.109 201 T CB -0.153 68.703 68.868 -0.021 0.000 0.921 201 T HN 0.339 nan 8.240 nan 0.000 0.488 202 S N 3.984 119.672 115.700 -0.020 0.000 2.513 202 S HA 0.446 4.934 4.470 0.029 0.000 0.276 202 S C -2.309 172.272 174.600 -0.031 0.000 1.254 202 S CA -1.120 57.065 58.200 -0.025 0.000 1.053 202 S CB 0.896 64.084 63.200 -0.021 0.000 0.958 202 S HN 0.375 nan 8.310 nan 0.000 0.491 203 P HA 0.230 nan 4.420 nan 0.000 0.271 203 P C -0.771 176.491 177.300 -0.063 0.000 1.218 203 P CA -0.279 62.786 63.100 -0.058 0.000 0.780 203 P CB 0.440 32.099 31.700 -0.068 0.000 0.901 204 I N 1.783 122.306 120.570 -0.080 0.000 2.342 204 I HA 0.196 4.383 4.170 0.029 0.000 0.291 204 I C 0.095 176.149 176.117 -0.105 0.000 1.010 204 I CA -0.628 60.623 61.300 -0.083 0.000 1.308 204 I CB 1.167 39.113 38.000 -0.090 0.000 1.400 204 I HN -0.003 nan 8.210 nan 0.000 0.488 205 V N 6.989 126.850 119.914 -0.088 0.000 2.448 205 V HA 0.487 4.624 4.120 0.029 0.000 0.295 205 V C -0.114 175.929 176.094 -0.084 0.000 1.025 205 V CA -0.821 61.420 62.300 -0.099 0.000 0.859 205 V CB 1.688 33.464 31.823 -0.079 0.000 0.988 205 V HN 0.543 nan 8.190 nan 0.000 0.431 206 K N 2.573 122.913 120.400 -0.100 0.000 2.316 206 K HA 0.801 5.139 4.320 0.029 0.000 0.251 206 K C -0.950 175.637 176.600 -0.022 0.000 0.934 206 K CA -0.488 55.766 56.287 -0.055 0.000 0.802 206 K CB 2.345 34.806 32.500 -0.065 0.000 1.171 206 K HN 0.679 nan 8.250 nan 0.000 0.426 207 S N 1.596 117.321 115.700 0.042 0.000 2.546 207 S HA 0.753 5.241 4.470 0.029 0.000 0.274 207 S C -1.157 173.559 174.600 0.193 0.000 1.121 207 S CA -0.888 57.344 58.200 0.053 0.000 0.887 207 S CB 1.065 64.264 63.200 -0.002 0.000 1.094 207 S HN 0.525 nan 8.310 nan 0.000 0.474 208 F N -0.376 119.647 119.950 0.122 0.000 2.643 208 F HA 0.717 5.261 4.527 0.029 0.000 0.314 208 F C -1.144 174.760 175.800 0.174 0.000 1.096 208 F CA -1.035 57.041 58.000 0.127 0.000 0.953 208 F CB 1.054 40.131 39.000 0.128 0.000 1.345 208 F HN 0.303 nan 8.300 nan 0.000 0.468 209 N N 1.976 120.872 118.700 0.326 0.000 2.424 209 N HA 0.273 5.031 4.740 0.029 0.000 0.271 209 N C 0.753 176.509 175.510 0.411 0.000 0.985 209 N CA -0.577 52.613 53.050 0.232 0.000 0.921 209 N CB 2.101 40.672 38.487 0.141 0.000 1.149 209 N HN 0.881 nan 8.380 nan 0.000 0.492 210 R N 2.477 123.205 120.500 0.380 0.000 2.119 210 R HA -0.185 4.173 4.340 0.029 0.000 0.246 210 R C 0.579 177.002 176.300 0.206 0.000 1.146 210 R CA 1.817 58.124 56.100 0.345 0.000 0.962 210 R CB 0.014 30.352 30.300 0.064 0.000 0.863 210 R HN 0.557 nan 8.270 nan 0.000 0.442 211 N N 0.478 119.260 118.700 0.136 0.000 2.375 211 N HA 0.004 4.762 4.740 0.029 0.000 0.220 211 N C -0.809 174.756 175.510 0.091 0.000 1.170 211 N CA 0.139 53.242 53.050 0.090 0.000 0.833 211 N CB 0.180 38.699 38.487 0.053 0.000 1.069 211 N HN 0.370 nan 8.380 nan 0.000 0.479 212 E N 0.000 120.273 120.200 0.122 0.000 2.725 212 E HA 0.000 4.367 4.350 0.029 0.000 0.291 212 E CA 0.000 56.458 56.400 0.097 0.000 0.976 212 E CB 0.000 29.765 29.700 0.108 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440