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 1thm_1_A DATA FIRST_RESID 1 DATA SEQUENCE YTPNDPYFSS RQYGPQKIQA PQAWDIAEGS GAKIAIVDTG VQSNHPDLAG DATA SEQUENCE KVVGGWDFVD NDSTPQNGNG HGTHCAGIAA AVTNNSTGIA GTAPKASILA DATA SEQUENCE VRVLDNSGSG TWTAVANGIT YAADQGAKVI SLSLGGTVGN SGLQQAVNYA DATA SEQUENCE WNKGSVVVAA AGNAGNTAPN YPAYYSNAIA VASTDQNDNK SSFSTYGSWV DATA SEQUENCE DVAAPGSSIY STYPTSTYAS LSGTSMATPH VAGVAGLLAS QGRSASNIRA DATA SEQUENCE AIENTADKIS GTGTYWAKGR VNAYKAVQY 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.949 175.900 0.082 0.000 1.272 1 Y CA 0.000 58.144 58.100 0.074 0.000 1.940 1 Y CB 0.000 38.515 38.460 0.091 0.000 1.050 2 T N 5.143 119.849 114.554 0.253 0.000 2.744 2 T HA 0.537 4.883 4.350 -0.006 0.000 0.291 2 T C -2.462 172.314 174.700 0.128 0.000 0.957 2 T CA -1.066 61.091 62.100 0.095 0.000 1.002 2 T CB 1.052 69.989 68.868 0.115 0.000 0.919 2 T HN 0.555 nan 8.240 nan 0.000 0.468 3 P HA 0.292 nan 4.420 nan 0.000 0.278 3 P C 0.175 177.425 177.300 -0.083 0.000 1.266 3 P CA -0.606 62.482 63.100 -0.019 0.000 0.807 3 P CB 0.847 32.492 31.700 -0.092 0.000 1.094 4 N N -1.132 117.542 118.700 -0.043 0.000 2.398 4 N HA -0.041 4.695 4.740 -0.006 0.000 0.188 4 N C -0.703 174.795 175.510 -0.020 0.000 1.122 4 N CA 0.018 53.056 53.050 -0.021 0.000 0.866 4 N CB -1.048 37.425 38.487 -0.023 0.000 0.970 4 N HN 0.226 nan 8.380 nan 0.000 0.462 5 D N 2.150 122.533 120.400 -0.028 0.000 2.533 5 D HA -0.010 4.626 4.640 -0.006 0.000 0.236 5 D C -1.223 175.078 176.300 0.002 0.000 1.137 5 D CA -0.801 53.185 54.000 -0.023 0.000 0.867 5 D CB 0.901 41.712 40.800 0.019 0.000 1.170 5 D HN 0.214 nan 8.370 nan 0.000 0.474 6 P HA -0.182 nan 4.420 nan 0.000 0.220 6 P C 0.331 177.635 177.300 0.006 0.000 1.148 6 P CA 1.196 64.210 63.100 -0.145 0.000 0.803 6 P CB 0.128 31.628 31.700 -0.334 0.000 0.782 7 Y N -2.585 117.752 120.300 0.062 0.000 2.466 7 Y HA 0.165 4.712 4.550 -0.005 0.000 0.272 7 Y C 2.143 178.105 175.900 0.103 0.000 1.169 7 Y CA -1.373 56.746 58.100 0.033 0.000 1.285 7 Y CB -1.446 37.023 38.460 0.015 0.000 1.078 7 Y HN -0.150 nan 8.280 nan 0.000 0.523 8 F N 0.716 120.753 119.950 0.144 0.000 2.046 8 F HA -0.264 4.262 4.527 -0.002 0.000 0.297 8 F C 2.270 178.129 175.800 0.098 0.000 1.123 8 F CA 2.172 60.247 58.000 0.125 0.000 1.199 8 F CB -0.416 38.654 39.000 0.116 0.000 0.972 8 F HN -0.126 nan 8.300 nan 0.000 0.474 9 S N -0.736 115.001 115.700 0.062 0.000 2.425 9 S HA -0.091 4.376 4.470 -0.006 0.000 0.225 9 S C 2.089 176.651 174.600 -0.063 0.000 1.024 9 S CA 0.992 59.142 58.200 -0.085 0.000 0.951 9 S CB -0.379 62.857 63.200 0.061 0.000 0.796 9 S HN 0.583 nan 8.310 nan 0.000 0.498 10 S N 1.292 116.990 115.700 -0.003 0.000 2.458 10 S HA 0.181 4.648 4.470 -0.006 0.000 0.223 10 S C 1.515 176.058 174.600 -0.095 0.000 1.019 10 S CA -0.001 58.180 58.200 -0.032 0.000 0.937 10 S CB -0.024 63.178 63.200 0.004 0.000 0.788 10 S HN 0.397 nan 8.310 nan 0.000 0.511 11 R N 0.044 120.479 120.500 -0.108 0.000 2.513 11 R HA 0.342 4.679 4.340 -0.006 0.000 0.245 11 R C 0.047 176.304 176.300 -0.071 0.000 0.908 11 R CA -0.067 55.895 56.100 -0.229 0.000 1.023 11 R CB 0.444 30.341 30.300 -0.670 0.000 1.338 11 R HN 0.403 nan 8.270 nan 0.000 0.575 12 Q N 0.071 119.860 119.800 -0.018 0.000 2.226 12 Q HA 0.238 4.575 4.340 -0.006 0.000 0.256 12 Q C -0.404 175.584 176.000 -0.021 0.000 0.962 12 Q CA -0.448 55.361 55.803 0.010 0.000 0.887 12 Q CB 1.433 30.186 28.738 0.025 0.000 1.282 12 Q HN 0.238 nan 8.270 nan 0.000 0.449 13 Y N -2.062 118.195 120.300 -0.072 0.000 2.449 13 Y HA 0.393 4.940 4.550 -0.005 0.000 0.278 13 Y C 1.354 177.203 175.900 -0.085 0.000 1.066 13 Y CA 0.238 58.271 58.100 -0.112 0.000 1.166 13 Y CB -0.248 38.159 38.460 -0.087 0.000 1.346 13 Y HN 0.664 nan 8.280 nan 0.000 0.562 14 G N 2.488 110.877 108.800 -0.685 0.000 2.480 14 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.216 14 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.216 14 G C -0.659 174.102 174.900 -0.232 0.000 1.200 14 G CA 1.601 46.355 45.100 -0.575 0.000 0.782 14 G HN 0.386 nan 8.290 nan 0.000 0.554 15 P HA -0.099 nan 4.420 nan 0.000 0.215 15 P C 1.792 179.051 177.300 -0.068 0.000 1.153 15 P CA 1.481 64.617 63.100 0.060 0.000 0.853 15 P CB -0.059 31.807 31.700 0.277 0.000 0.788 16 Q N -0.354 119.391 119.800 -0.093 0.000 2.084 16 Q HA -0.179 4.158 4.340 -0.006 0.000 0.202 16 Q C 2.202 178.148 176.000 -0.090 0.000 0.978 16 Q CA 1.568 57.304 55.803 -0.112 0.000 0.844 16 Q CB -0.675 27.971 28.738 -0.154 0.000 0.898 16 Q HN 0.094 nan 8.270 nan 0.000 0.426 17 K N 1.012 121.373 120.400 -0.065 0.000 2.097 17 K HA -0.098 4.219 4.320 -0.006 0.000 0.206 17 K C 1.511 178.067 176.600 -0.073 0.000 1.049 17 K CA 1.153 57.417 56.287 -0.038 0.000 0.933 17 K CB -0.140 32.372 32.500 0.019 0.000 0.717 17 K HN 0.471 nan 8.250 nan 0.000 0.442 18 I N -2.043 118.465 120.570 -0.103 0.000 3.810 18 I HA 0.125 4.291 4.170 -0.006 0.000 0.322 18 I C -0.487 175.581 176.117 -0.082 0.000 1.288 18 I CA -0.008 61.238 61.300 -0.089 0.000 1.143 18 I CB -0.211 37.733 38.000 -0.094 0.000 1.012 18 I HN 0.150 nan 8.210 nan 0.000 0.423 19 Q N 0.434 120.165 119.800 -0.116 0.000 2.481 19 Q HA -0.273 4.063 4.340 -0.006 0.000 0.272 19 Q C 1.453 177.283 176.000 -0.283 0.000 1.157 19 Q CA 0.443 56.146 55.803 -0.166 0.000 0.935 19 Q CB -1.353 27.346 28.738 -0.065 0.000 1.338 19 Q HN 0.833 nan 8.270 nan 0.000 0.494 20 A N 0.085 122.682 122.820 -0.372 0.000 1.908 20 A HA -0.108 4.208 4.320 -0.006 0.000 0.218 20 A C -0.554 176.137 177.584 -1.487 0.000 1.181 20 A CA 1.729 53.358 52.037 -0.681 0.000 0.627 20 A CB -0.877 17.866 19.000 -0.428 0.000 0.818 20 A HN 0.380 nan 8.150 nan 0.000 0.445 21 P HA -0.193 nan 4.420 nan 0.000 0.216 21 P C 1.442 178.279 177.300 -0.771 0.000 1.153 21 P CA 1.619 63.927 63.100 -1.320 0.000 0.858 21 P CB -0.124 31.211 31.700 -0.609 0.000 0.789 22 Q N -0.889 118.543 119.800 -0.613 0.000 2.119 22 Q HA -0.092 4.245 4.340 -0.006 0.000 0.201 22 Q C 2.241 178.031 176.000 -0.350 0.000 0.972 22 Q CA 1.535 56.974 55.803 -0.607 0.000 0.847 22 Q CB -0.688 27.375 28.738 -1.126 0.000 0.903 22 Q HN 0.175 nan 8.270 nan 0.000 0.433 23 A N 0.287 122.961 122.820 -0.244 0.000 1.972 23 A HA -0.161 4.155 4.320 -0.006 0.000 0.219 23 A C 1.363 179.018 177.584 0.118 0.000 1.169 23 A CA 0.877 52.947 52.037 0.056 0.000 0.635 23 A CB -0.743 18.275 19.000 0.030 0.000 0.810 23 A HN 0.476 nan 8.150 nan 0.000 0.446 24 W N 0.892 122.137 121.300 -0.090 0.000 2.421 24 W HA -0.072 4.588 4.660 -0.000 0.000 0.270 24 W C 1.059 177.609 176.519 0.052 0.000 1.233 24 W CA 0.771 58.044 57.345 -0.120 0.000 1.226 24 W CB -1.020 28.127 29.460 -0.521 0.000 1.121 24 W HN 0.389 nan 8.180 nan 0.000 0.579 25 D N -0.285 120.261 120.400 0.243 0.000 2.264 25 D HA -0.074 4.563 4.640 -0.006 0.000 0.208 25 D C 2.084 178.510 176.300 0.211 0.000 0.966 25 D CA 1.170 55.321 54.000 0.252 0.000 0.864 25 D CB -0.081 40.819 40.800 0.167 0.000 0.933 25 D HN 0.223 nan 8.370 nan 0.000 0.499 26 I N -0.437 120.257 120.570 0.206 0.000 3.194 26 I HA 0.168 4.335 4.170 -0.006 0.000 0.271 26 I C 0.739 176.951 176.117 0.159 0.000 1.150 26 I CA 0.111 61.511 61.300 0.168 0.000 1.440 26 I CB 0.399 38.497 38.000 0.164 0.000 1.276 26 I HN -0.166 nan 8.210 nan 0.000 0.457 27 A N 0.440 123.375 122.820 0.192 0.000 2.520 27 A HA 0.584 4.901 4.320 -0.006 0.000 0.298 27 A C -0.369 177.344 177.584 0.214 0.000 1.051 27 A CA -0.378 51.760 52.037 0.168 0.000 0.690 27 A CB 1.227 20.309 19.000 0.138 0.000 1.281 27 A HN 0.219 nan 8.150 nan 0.000 0.402 28 E N 0.647 120.930 120.200 0.138 0.000 2.601 28 E HA 0.352 4.699 4.350 -0.006 0.000 0.219 28 E C 0.921 177.528 176.600 0.012 0.000 0.964 28 E CA 0.354 56.791 56.400 0.061 0.000 1.050 28 E CB 0.994 30.699 29.700 0.009 0.000 1.068 28 E HN 1.662 nan 8.360 nan 0.000 0.496 29 G N 1.939 110.767 108.800 0.048 0.000 2.157 29 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.239 29 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.239 29 G C 0.381 175.290 174.900 0.014 0.000 0.982 29 G CA 0.321 45.440 45.100 0.032 0.000 0.650 29 G HN 0.237 nan 8.290 nan 0.000 0.527 30 S N 0.221 115.928 115.700 0.012 0.000 2.544 30 S HA 0.451 4.917 4.470 -0.006 0.000 0.290 30 S C 1.813 176.419 174.600 0.009 0.000 1.276 30 S CA 1.921 60.124 58.200 0.005 0.000 1.075 30 S CB 0.194 63.397 63.200 0.006 0.000 0.849 30 S HN 2.209 nan 8.310 nan 0.000 0.494 31 G N 2.921 111.723 108.800 0.005 0.000 2.176 31 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.253 31 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.253 31 G C 0.168 175.073 174.900 0.008 0.000 0.979 31 G CA 0.091 45.194 45.100 0.005 0.000 0.641 31 G HN 1.402 nan 8.290 nan 0.000 0.530 32 A N 0.142 122.969 122.820 0.012 0.000 2.301 32 A HA 0.713 5.030 4.320 -0.006 0.000 0.298 32 A C 0.249 177.844 177.584 0.018 0.000 1.185 32 A CA 0.100 52.147 52.037 0.017 0.000 0.830 32 A CB 0.780 19.796 19.000 0.026 0.000 1.112 32 A HN 0.424 nan 8.150 nan 0.000 0.508 33 K N 3.306 123.718 120.400 0.020 0.000 2.265 33 K HA 0.571 4.888 4.320 -0.006 0.000 0.267 33 K C -1.340 175.283 176.600 0.038 0.000 0.994 33 K CA -0.294 56.009 56.287 0.026 0.000 0.860 33 K CB 0.602 33.115 32.500 0.021 0.000 1.099 33 K HN 0.704 nan 8.250 nan 0.000 0.448 34 I N 3.636 124.232 120.570 0.043 0.000 2.339 34 I HA 0.263 4.429 4.170 -0.006 0.000 0.290 34 I C 0.008 176.168 176.117 0.072 0.000 0.994 34 I CA -0.755 60.578 61.300 0.056 0.000 1.191 34 I CB 1.770 39.799 38.000 0.048 0.000 1.343 34 I HN 0.618 nan 8.210 nan 0.000 0.458 35 A N 8.060 130.935 122.820 0.091 0.000 2.309 35 A HA 0.569 4.885 4.320 -0.006 0.000 0.290 35 A C -0.238 177.419 177.584 0.121 0.000 1.206 35 A CA -0.390 51.719 52.037 0.121 0.000 0.850 35 A CB 0.177 19.265 19.000 0.147 0.000 1.118 35 A HN 0.556 nan 8.150 nan 0.000 0.523 36 I N 4.615 125.255 120.570 0.118 0.000 2.307 36 I HA 0.148 4.315 4.170 -0.006 0.000 0.287 36 I C -0.223 175.978 176.117 0.139 0.000 1.054 36 I CA -0.221 61.145 61.300 0.110 0.000 1.218 36 I CB 0.763 38.809 38.000 0.076 0.000 1.398 36 I HN 0.268 nan 8.210 nan 0.000 0.475 37 V N 6.852 126.859 119.914 0.155 0.000 2.304 37 V HA 0.370 4.487 4.120 -0.006 0.000 0.262 37 V C 0.279 176.470 176.094 0.161 0.000 1.061 37 V CA 0.054 62.458 62.300 0.173 0.000 0.872 37 V CB 0.903 32.835 31.823 0.182 0.000 1.077 37 V HN 0.732 nan 8.190 nan 0.000 0.480 38 D N 2.453 122.941 120.400 0.147 0.000 4.243 38 D HA 0.080 4.716 4.640 -0.006 0.000 0.333 38 D C 1.235 177.596 176.300 0.102 0.000 1.611 38 D CA 0.488 54.575 54.000 0.146 0.000 0.979 38 D CB 1.561 42.474 40.800 0.189 0.000 1.457 38 D HN 0.403 nan 8.370 nan 0.000 0.646 39 T N -0.956 113.659 114.554 0.102 0.000 3.148 39 T HA 0.476 4.822 4.350 -0.006 0.000 0.253 39 T C 0.994 175.707 174.700 0.022 0.000 1.134 39 T CA 1.096 63.223 62.100 0.044 0.000 1.051 39 T CB 0.056 68.945 68.868 0.035 0.000 0.959 39 T HN 0.820 nan 8.240 nan 0.000 0.525 40 G N -0.128 108.694 108.800 0.037 0.000 2.462 40 G HA2 0.237 4.193 3.960 -0.006 0.000 0.685 40 G HA3 0.237 4.193 3.960 -0.006 0.000 0.685 40 G C -1.393 173.512 174.900 0.007 0.000 1.295 40 G CA -0.605 44.500 45.100 0.010 0.000 0.941 40 G HN 0.783 nan 8.290 nan 0.000 0.554 41 V N 0.056 119.965 119.914 -0.008 0.000 2.808 41 V HA 0.566 4.682 4.120 -0.006 0.000 0.308 41 V C 0.301 176.380 176.094 -0.024 0.000 1.099 41 V CA -0.557 61.734 62.300 -0.015 0.000 0.920 41 V CB 1.892 33.714 31.823 -0.001 0.000 1.014 41 V HN 0.966 nan 8.190 nan 0.000 0.425 42 Q N 2.015 121.797 119.800 -0.030 0.000 2.431 42 Q HA 0.099 4.435 4.340 -0.006 0.000 0.234 42 Q C 1.316 177.325 176.000 0.014 0.000 1.203 42 Q CA 0.335 56.130 55.803 -0.013 0.000 0.902 42 Q CB 0.772 29.509 28.738 -0.001 0.000 1.455 42 Q HN 1.029 nan 8.270 nan 0.000 0.515 43 S N 2.715 118.417 115.700 0.004 0.000 2.442 43 S HA -0.148 4.318 4.470 -0.006 0.000 0.236 43 S C 1.066 175.681 174.600 0.025 0.000 1.007 43 S CA 1.258 59.466 58.200 0.013 0.000 0.965 43 S CB -0.074 63.130 63.200 0.006 0.000 0.773 43 S HN 0.799 nan 8.310 nan 0.000 0.504 44 N N 0.859 119.571 118.700 0.021 0.000 2.268 44 N HA -0.035 4.701 4.740 -0.006 0.000 0.204 44 N C 0.163 175.691 175.510 0.030 0.000 1.124 44 N CA -0.269 52.791 53.050 0.017 0.000 0.838 44 N CB -0.935 37.547 38.487 -0.008 0.000 0.994 44 N HN 0.532 nan 8.380 nan 0.000 0.489 45 H N 2.393 121.436 119.070 -0.046 0.000 2.928 45 H HA 0.085 4.637 4.556 -0.006 0.000 0.338 45 H C -1.481 173.829 175.328 -0.030 0.000 1.047 45 H CA -0.861 55.151 56.048 -0.059 0.000 1.435 45 H CB 1.427 31.135 29.762 -0.090 0.000 1.428 45 H HN -0.042 nan 8.280 nan 0.000 0.590 46 P HA -0.124 nan 4.420 nan 0.000 0.218 46 P C 0.653 178.084 177.300 0.220 0.000 1.146 46 P CA 1.363 64.515 63.100 0.087 0.000 0.813 46 P CB 0.334 32.043 31.700 0.014 0.000 0.778 47 D N -2.075 118.604 120.400 0.464 0.000 2.342 47 D HA 0.146 4.783 4.640 -0.006 0.000 0.221 47 D C 1.208 177.559 176.300 0.086 0.000 1.101 47 D CA 0.275 54.422 54.000 0.244 0.000 0.837 47 D CB -0.149 40.834 40.800 0.304 0.000 0.938 47 D HN 0.102 nan 8.370 nan 0.000 0.508 48 L N -0.797 120.479 121.223 0.088 0.000 2.993 48 L HA 0.427 4.764 4.340 -0.006 0.000 0.264 48 L C 0.769 177.657 176.870 0.030 0.000 1.154 48 L CA -0.265 54.584 54.840 0.015 0.000 0.972 48 L CB 0.307 42.350 42.059 -0.028 0.000 1.373 48 L HN -0.105 nan 8.230 nan 0.000 0.564 49 A N 0.682 123.534 122.820 0.053 0.000 2.566 49 A HA 0.355 4.672 4.320 -0.006 0.000 0.245 49 A C 1.439 179.033 177.584 0.017 0.000 1.056 49 A CA 1.139 53.196 52.037 0.033 0.000 0.757 49 A CB -0.400 18.620 19.000 0.034 0.000 0.979 49 A HN 0.655 nan 8.150 nan 0.000 0.508 50 G N 2.112 110.919 108.800 0.012 0.000 2.217 50 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.246 50 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.246 50 G C 1.038 175.941 174.900 0.005 0.000 0.990 50 G CA 0.596 45.700 45.100 0.007 0.000 0.627 50 G HN 0.648 nan 8.290 nan 0.000 0.522 51 K N 0.128 120.530 120.400 0.005 0.000 2.211 51 K HA 0.278 4.594 4.320 -0.006 0.000 0.201 51 K C 1.273 177.880 176.600 0.012 0.000 1.052 51 K CA 0.664 56.952 56.287 0.002 0.000 0.973 51 K CB 0.039 32.535 32.500 -0.007 0.000 0.766 51 K HN 0.399 nan 8.250 nan 0.000 0.466 52 V N 3.460 123.384 119.914 0.017 0.000 2.405 52 V HA 0.005 4.122 4.120 -0.006 0.000 0.264 52 V C 1.338 177.452 176.094 0.035 0.000 1.048 52 V CA -0.151 62.166 62.300 0.029 0.000 0.966 52 V CB 0.919 32.758 31.823 0.028 0.000 1.015 52 V HN 0.043 nan 8.190 nan 0.000 0.477 53 V N 2.062 122.002 119.914 0.043 0.000 3.621 53 V HA 0.775 4.891 4.120 -0.006 0.000 0.285 53 V C 0.735 176.866 176.094 0.063 0.000 1.346 53 V CA 0.770 63.096 62.300 0.043 0.000 1.104 53 V CB -0.217 31.626 31.823 0.034 0.000 0.913 53 V HN 0.990 nan 8.190 nan 0.000 0.432 54 G N -1.869 106.983 108.800 0.087 0.000 2.313 54 G HA2 0.644 4.601 3.960 -0.006 0.000 0.296 54 G HA3 0.644 4.601 3.960 -0.006 0.000 0.296 54 G C -0.499 174.509 174.900 0.181 0.000 1.356 54 G CA 0.243 45.421 45.100 0.130 0.000 0.833 54 G HN 1.467 nan 8.290 nan 0.000 0.552 55 G N -1.927 107.038 108.800 0.275 0.000 2.337 55 G HA2 0.513 4.470 3.960 -0.006 0.000 0.298 55 G HA3 0.513 4.470 3.960 -0.006 0.000 0.298 55 G C -1.965 173.117 174.900 0.303 0.000 1.335 55 G CA 0.117 45.414 45.100 0.329 0.000 0.875 55 G HN 1.556 nan 8.290 nan 0.000 0.579 56 W N 0.518 121.726 121.300 -0.153 0.000 3.167 56 W HA 0.554 5.210 4.660 -0.007 0.000 0.324 56 W C -1.947 174.331 176.519 -0.401 0.000 1.230 56 W CA -0.465 56.603 57.345 -0.462 0.000 1.184 56 W CB 2.445 31.260 29.460 -1.074 0.000 1.414 56 W HN 0.596 nan 8.180 nan 0.000 0.551 57 D N 2.835 122.512 120.400 -1.205 0.000 2.441 57 D HA 0.252 4.889 4.640 -0.006 0.000 0.231 57 D C -0.013 175.852 176.300 -0.726 0.000 1.073 57 D CA -0.405 53.169 54.000 -0.709 0.000 0.850 57 D CB 0.366 40.812 40.800 -0.590 0.000 1.062 57 D HN 0.163 nan 8.370 nan 0.000 0.524 58 F N 2.267 122.143 119.950 -0.123 0.000 2.797 58 F HA 0.022 4.545 4.527 -0.006 0.000 0.302 58 F C 2.024 177.819 175.800 -0.007 0.000 1.130 58 F CA -0.023 58.004 58.000 0.046 0.000 1.387 58 F CB 0.328 39.392 39.000 0.107 0.000 1.107 58 F HN 0.285 nan 8.300 nan 0.000 0.577 59 V N -0.654 119.294 119.914 0.057 0.000 2.374 59 V HA -0.138 3.979 4.120 -0.006 0.000 0.241 59 V C 1.542 177.618 176.094 -0.030 0.000 1.034 59 V CA 1.607 63.918 62.300 0.019 0.000 1.037 59 V CB -0.192 31.624 31.823 -0.011 0.000 0.682 59 V HN 0.110 nan 8.190 nan 0.000 0.463 60 D N -0.737 119.597 120.400 -0.109 0.000 2.360 60 D HA 0.086 4.722 4.640 -0.006 0.000 0.210 60 D C 0.498 176.701 176.300 -0.162 0.000 1.047 60 D CA 0.147 54.069 54.000 -0.129 0.000 0.854 60 D CB -0.225 40.484 40.800 -0.152 0.000 0.936 60 D HN 0.395 nan 8.370 nan 0.000 0.514 61 N N 1.784 120.351 118.700 -0.221 0.000 2.681 61 N HA -0.177 4.559 4.740 -0.006 0.000 0.259 61 N C -1.597 173.682 175.510 -0.386 0.000 1.066 61 N CA 0.907 53.855 53.050 -0.170 0.000 0.717 61 N CB -0.614 37.932 38.487 0.099 0.000 0.885 61 N HN 0.366 nan 8.380 nan 0.000 0.547 62 D N -3.105 116.674 120.400 -1.035 0.000 2.643 62 D HA 0.464 5.100 4.640 -0.006 0.000 0.283 62 D C 0.422 175.727 176.300 -1.659 0.000 1.242 62 D CA -0.170 53.225 54.000 -1.008 0.000 0.863 62 D CB 0.063 40.583 40.800 -0.467 0.000 1.382 62 D HN -0.016 nan 8.370 nan 0.000 0.444 63 S N -1.694 113.486 115.700 -0.867 0.000 2.671 63 S HA 0.187 4.654 4.470 -0.006 0.000 0.220 63 S C 0.011 174.438 174.600 -0.289 0.000 0.951 63 S CA -0.212 57.711 58.200 -0.461 0.000 0.932 63 S CB -0.641 62.560 63.200 0.002 0.000 0.777 63 S HN 0.452 nan 8.310 nan 0.000 0.508 64 T N 5.250 119.595 114.554 -0.347 0.000 2.977 64 T HA 0.390 4.736 4.350 -0.006 0.000 0.346 64 T C -2.962 171.606 174.700 -0.220 0.000 1.140 64 T CA -1.387 60.587 62.100 -0.210 0.000 1.040 64 T CB 1.611 70.385 68.868 -0.156 0.000 1.046 64 T HN 0.123 nan 8.240 nan 0.000 0.494 65 P HA 0.090 nan 4.420 nan 0.000 0.220 65 P C 0.266 177.516 177.300 -0.084 0.000 1.806 65 P CA -0.496 62.522 63.100 -0.135 0.000 0.976 65 P CB 0.007 31.658 31.700 -0.082 0.000 1.952 66 Q N 1.378 121.122 119.800 -0.094 0.000 2.432 66 Q HA 0.007 4.344 4.340 -0.006 0.000 0.264 66 Q C -0.853 175.108 176.000 -0.065 0.000 1.035 66 Q CA 0.442 56.202 55.803 -0.073 0.000 0.908 66 Q CB 0.465 29.156 28.738 -0.079 0.000 1.280 66 Q HN 0.270 nan 8.270 nan 0.000 0.455 67 N N 0.799 119.462 118.700 -0.062 0.000 2.462 67 N HA 0.297 5.034 4.740 -0.006 0.000 0.242 67 N C 0.240 175.703 175.510 -0.079 0.000 1.010 67 N CA -0.122 52.890 53.050 -0.064 0.000 0.939 67 N CB 0.355 38.798 38.487 -0.073 0.000 1.127 67 N HN 0.788 nan 8.380 nan 0.000 0.509 68 G N 2.592 111.352 108.800 -0.067 0.000 3.141 68 G HA2 -0.104 3.853 3.960 -0.006 0.000 0.218 68 G HA3 -0.104 3.853 3.960 -0.006 0.000 0.218 68 G C 0.847 175.708 174.900 -0.065 0.000 1.170 68 G CA -0.127 44.933 45.100 -0.066 0.000 0.769 68 G HN 0.616 nan 8.290 nan 0.000 0.546 69 N N -0.568 118.090 118.700 -0.070 0.000 2.594 69 N HA 0.145 4.881 4.740 -0.006 0.000 0.237 69 N C 1.622 177.077 175.510 -0.092 0.000 1.057 69 N CA 1.510 54.530 53.050 -0.050 0.000 0.883 69 N CB 0.587 39.061 38.487 -0.021 0.000 1.538 69 N HN 0.292 nan 8.380 nan 0.000 0.451 70 G N 0.645 109.353 108.800 -0.152 0.000 2.352 70 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.204 70 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.204 70 G C 0.888 175.764 174.900 -0.040 0.000 1.004 70 G CA 0.445 45.312 45.100 -0.388 0.000 0.648 70 G HN 0.516 nan 8.290 nan 0.000 0.491 71 H N 1.426 120.499 119.070 0.005 0.000 2.319 71 H HA -0.105 4.448 4.556 -0.005 0.000 0.299 71 H C 2.735 178.109 175.328 0.077 0.000 1.092 71 H CA 2.883 58.973 56.048 0.070 0.000 1.302 71 H CB -0.625 29.158 29.762 0.036 0.000 1.373 71 H HN 0.452 nan 8.280 nan 0.000 0.497 72 G N -0.555 108.345 108.800 0.166 0.000 2.440 72 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.218 72 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.218 72 G C 1.810 176.723 174.900 0.022 0.000 1.154 72 G CA 1.354 46.509 45.100 0.091 0.000 0.767 72 G HN 0.430 nan 8.290 nan 0.000 0.552 73 T N -0.264 114.286 114.554 -0.006 0.000 2.746 73 T HA -0.124 4.223 4.350 -0.006 0.000 0.267 73 T C 2.013 176.689 174.700 -0.040 0.000 1.039 73 T CA 1.236 63.304 62.100 -0.053 0.000 1.142 73 T CB -0.403 68.403 68.868 -0.104 0.000 0.866 73 T HN 0.396 nan 8.240 nan 0.000 0.444 74 H N 0.284 119.321 119.070 -0.056 0.000 2.319 74 H HA -0.107 4.446 4.556 -0.005 0.000 0.299 74 H C 2.382 177.651 175.328 -0.098 0.000 1.092 74 H CA 1.718 57.743 56.048 -0.039 0.000 1.302 74 H CB -0.440 29.344 29.762 0.036 0.000 1.373 74 H HN 0.357 nan 8.280 nan 0.000 0.497 75 C N 0.774 120.068 119.300 -0.011 0.000 2.425 75 C HA -0.066 4.391 4.460 -0.006 0.000 0.277 75 C C 3.211 178.153 174.990 -0.079 0.000 1.280 75 C CA 0.862 59.842 59.018 -0.063 0.000 1.744 75 C CB -1.216 26.488 27.740 -0.060 0.000 1.989 75 C HN 0.683 nan 8.230 nan 0.000 0.491 76 A N 0.899 123.680 122.820 -0.064 0.000 1.902 76 A HA 0.051 4.367 4.320 -0.006 0.000 0.217 76 A C 2.409 179.934 177.584 -0.099 0.000 1.181 76 A CA 2.110 54.110 52.037 -0.062 0.000 0.623 76 A CB -1.221 17.749 19.000 -0.050 0.000 0.818 76 A HN 0.548 nan 8.150 nan 0.000 0.443 77 G N -0.023 108.686 108.800 -0.151 0.000 2.418 77 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.217 77 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.217 77 G C 1.525 176.337 174.900 -0.147 0.000 1.158 77 G CA 1.089 46.090 45.100 -0.165 0.000 0.771 77 G HN 0.477 nan 8.290 nan 0.000 0.545 78 I N 1.351 121.796 120.570 -0.208 0.000 2.179 78 I HA -0.191 3.976 4.170 -0.006 0.000 0.242 78 I C 3.263 179.273 176.117 -0.179 0.000 1.088 78 I CA 1.123 62.272 61.300 -0.252 0.000 1.357 78 I CB -0.170 37.598 38.000 -0.386 0.000 1.051 78 I HN 0.248 nan 8.210 nan 0.000 0.409 79 A N 0.192 122.936 122.820 -0.125 0.000 1.929 79 A HA 0.220 4.537 4.320 -0.006 0.000 0.216 79 A C 1.706 179.274 177.584 -0.026 0.000 1.176 79 A CA 1.641 53.645 52.037 -0.056 0.000 0.628 79 A CB -0.264 18.720 19.000 -0.027 0.000 0.816 79 A HN 0.459 nan 8.150 nan 0.000 0.444 80 A N -1.786 121.008 122.820 -0.042 0.000 3.019 80 A HA 0.630 4.947 4.320 -0.006 0.000 0.202 80 A C 0.416 177.969 177.584 -0.052 0.000 0.924 80 A CA 0.321 52.333 52.037 -0.042 0.000 1.156 80 A CB -0.839 18.145 19.000 -0.027 0.000 1.265 80 A HN 1.240 nan 8.150 nan 0.000 0.526 81 A N -0.012 122.776 122.820 -0.052 0.000 2.507 81 A HA 0.491 4.807 4.320 -0.006 0.000 0.235 81 A C 0.604 178.161 177.584 -0.045 0.000 1.070 81 A CA 0.144 52.155 52.037 -0.043 0.000 0.768 81 A CB 0.018 19.009 19.000 -0.014 0.000 1.011 81 A HN 1.033 nan 8.150 nan 0.000 0.502 82 V N 2.436 122.335 119.914 -0.025 0.000 2.599 82 V HA 0.194 4.311 4.120 -0.006 0.000 0.300 82 V C 0.817 176.884 176.094 -0.045 0.000 1.034 82 V CA 0.599 62.879 62.300 -0.033 0.000 1.115 82 V CB 0.271 32.091 31.823 -0.005 0.000 0.934 82 V HN 0.938 nan 8.190 nan 0.000 0.485 83 T N 4.604 119.104 114.554 -0.091 0.000 2.912 83 T HA 0.386 4.733 4.350 -0.006 0.000 0.288 83 T C 0.612 175.254 174.700 -0.096 0.000 1.030 83 T CA -0.463 61.566 62.100 -0.119 0.000 1.020 83 T CB 0.959 69.672 68.868 -0.257 0.000 1.056 83 T HN 0.717 nan 8.240 nan 0.000 0.480 84 N N 2.027 120.679 118.700 -0.081 0.000 2.754 84 N HA -0.142 4.594 4.740 -0.006 0.000 0.248 84 N C 0.174 175.650 175.510 -0.058 0.000 1.093 84 N CA 0.698 53.707 53.050 -0.068 0.000 0.699 84 N CB -0.921 37.517 38.487 -0.082 0.000 1.016 84 N HN 0.810 nan 8.380 nan 0.000 0.552 85 N N -1.435 117.238 118.700 -0.046 0.000 2.200 85 N HA 0.136 4.872 4.740 -0.006 0.000 0.224 85 N C 0.124 175.615 175.510 -0.032 0.000 1.179 85 N CA 0.597 53.628 53.050 -0.033 0.000 0.877 85 N CB 0.549 39.025 38.487 -0.018 0.000 1.072 85 N HN 0.112 nan 8.380 nan 0.000 0.519 86 S N -1.005 114.668 115.700 -0.045 0.000 3.521 86 S HA -0.166 4.301 4.470 -0.006 0.000 0.328 86 S C -0.600 173.950 174.600 -0.083 0.000 1.165 86 S CA 1.253 59.419 58.200 -0.057 0.000 0.941 86 S CB -1.763 61.413 63.200 -0.040 0.000 0.951 86 S HN 0.669 nan 8.310 nan 0.000 0.539 87 T N 0.164 114.668 114.554 -0.083 0.000 2.912 87 T HA 0.643 4.990 4.350 -0.006 0.000 0.299 87 T C 0.921 175.542 174.700 -0.132 0.000 1.052 87 T CA 0.110 62.154 62.100 -0.093 0.000 0.996 87 T CB 1.479 70.364 68.868 0.028 0.000 1.070 87 T HN 1.232 nan 8.240 nan 0.000 0.465 88 G N 2.538 111.145 108.800 -0.321 0.000 2.634 88 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.309 88 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.309 88 G C 0.106 174.936 174.900 -0.118 0.000 1.265 88 G CA 0.829 45.736 45.100 -0.321 0.000 0.998 88 G HN 1.222 nan 8.290 nan 0.000 0.551 89 I N -1.536 119.128 120.570 0.157 0.000 3.217 89 I HA 0.877 5.044 4.170 -0.006 0.000 0.308 89 I C 0.387 176.605 176.117 0.168 0.000 1.091 89 I CA -0.747 60.693 61.300 0.233 0.000 1.013 89 I CB 1.922 40.095 38.000 0.287 0.000 1.250 89 I HN 1.227 nan 8.210 nan 0.000 0.496 90 A N 1.188 124.150 122.820 0.237 0.000 2.312 90 A HA 0.775 5.092 4.320 -0.006 0.000 0.326 90 A C 0.123 177.798 177.584 0.152 0.000 1.172 90 A CA -0.271 51.853 52.037 0.145 0.000 0.821 90 A CB 0.634 19.753 19.000 0.198 0.000 1.166 90 A HN 1.050 nan 8.150 nan 0.000 0.493 91 G N -0.013 108.802 108.800 0.024 0.000 2.504 91 G HA2 0.432 4.389 3.960 -0.006 0.000 0.288 91 G HA3 0.432 4.389 3.960 -0.006 0.000 0.288 91 G C 0.666 175.645 174.900 0.132 0.000 1.182 91 G CA 0.317 45.434 45.100 0.029 0.000 0.894 91 G HN 0.610 nan 8.290 nan 0.000 0.521 92 T N 0.585 115.239 114.554 0.167 0.000 2.821 92 T HA 0.109 4.455 4.350 -0.006 0.000 0.267 92 T C 1.328 176.229 174.700 0.336 0.000 1.046 92 T CA 1.516 63.815 62.100 0.332 0.000 1.139 92 T CB 0.015 69.010 68.868 0.211 0.000 0.871 92 T HN 0.716 nan 8.240 nan 0.000 0.454 93 A N 1.732 124.614 122.820 0.103 0.000 2.644 93 A HA 0.593 4.910 4.320 -0.006 0.000 0.343 93 A C -1.866 175.638 177.584 -0.134 0.000 1.324 93 A CA -1.525 50.525 52.037 0.021 0.000 0.846 93 A CB 0.890 19.921 19.000 0.052 0.000 1.128 93 A HN 0.047 nan 8.150 nan 0.000 0.484 94 P HA -0.165 nan 4.420 nan 0.000 0.216 94 P C 0.874 178.057 177.300 -0.195 0.000 1.150 94 P CA 1.516 64.393 63.100 -0.372 0.000 0.843 94 P CB 0.240 31.556 31.700 -0.640 0.000 0.787 95 K N -1.602 118.712 120.400 -0.144 0.000 2.358 95 K HA 0.331 4.647 4.320 -0.006 0.000 0.200 95 K C 0.702 177.276 176.600 -0.044 0.000 1.030 95 K CA -0.341 55.899 56.287 -0.078 0.000 1.097 95 K CB 0.446 32.911 32.500 -0.058 0.000 0.862 95 K HN 0.045 nan 8.250 nan 0.000 0.534 96 A N 1.070 123.868 122.820 -0.037 0.000 2.366 96 A HA 0.327 4.644 4.320 -0.006 0.000 0.249 96 A C 0.098 177.676 177.584 -0.010 0.000 1.084 96 A CA -0.108 51.922 52.037 -0.012 0.000 0.794 96 A CB 0.537 19.538 19.000 0.002 0.000 1.034 96 A HN 0.095 nan 8.150 nan 0.000 0.491 97 S N -0.448 115.254 115.700 0.002 0.000 2.690 97 S HA 0.675 5.141 4.470 -0.006 0.000 0.291 97 S C -0.303 174.308 174.600 0.019 0.000 1.138 97 S CA -0.271 57.933 58.200 0.008 0.000 1.013 97 S CB 0.876 64.083 63.200 0.012 0.000 1.053 97 S HN 0.510 nan 8.310 nan 0.000 0.539 98 I N 1.661 122.246 120.570 0.024 0.000 2.474 98 I HA 0.412 4.579 4.170 -0.006 0.000 0.294 98 I C -1.186 174.967 176.117 0.060 0.000 1.005 98 I CA -0.767 60.556 61.300 0.039 0.000 1.113 98 I CB 1.715 39.731 38.000 0.027 0.000 1.289 98 I HN 0.322 nan 8.210 nan 0.000 0.436 99 L N 6.125 127.398 121.223 0.084 0.000 2.280 99 L HA 0.666 5.003 4.340 -0.006 0.000 0.287 99 L C -0.031 176.927 176.870 0.148 0.000 1.023 99 L CA -0.129 54.787 54.840 0.126 0.000 0.819 99 L CB 1.174 43.315 42.059 0.137 0.000 1.212 99 L HN 0.682 nan 8.230 nan 0.000 0.420 100 A N 5.600 128.506 122.820 0.143 0.000 2.279 100 A HA 0.625 4.942 4.320 -0.006 0.000 0.306 100 A C -0.765 176.920 177.584 0.169 0.000 1.300 100 A CA -0.418 51.693 52.037 0.124 0.000 0.925 100 A CB 0.200 19.243 19.000 0.072 0.000 1.152 100 A HN 0.504 nan 8.150 nan 0.000 0.544 101 V N 4.269 124.300 119.914 0.195 0.000 2.326 101 V HA 0.343 4.459 4.120 -0.006 0.000 0.281 101 V C 0.431 176.641 176.094 0.194 0.000 1.015 101 V CA -0.564 61.888 62.300 0.253 0.000 0.823 101 V CB 1.040 33.083 31.823 0.367 0.000 1.009 101 V HN 0.931 nan 8.190 nan 0.000 0.436 102 R N 3.798 124.377 120.500 0.132 0.000 2.216 102 R HA 0.445 4.781 4.340 -0.006 0.000 0.332 102 R C 0.521 176.916 176.300 0.157 0.000 1.056 102 R CA -0.031 56.122 56.100 0.088 0.000 0.901 102 R CB 1.195 31.487 30.300 -0.014 0.000 1.039 102 R HN 0.679 nan 8.270 nan 0.000 0.456 103 V N 2.572 122.568 119.914 0.138 0.000 3.548 103 V HA 0.327 4.444 4.120 -0.006 0.000 0.279 103 V C -0.043 176.083 176.094 0.053 0.000 1.446 103 V CA -0.184 62.194 62.300 0.130 0.000 1.023 103 V CB 0.099 31.994 31.823 0.119 0.000 0.820 103 V HN 0.458 nan 8.190 nan 0.000 0.438 104 L N 2.523 123.763 121.223 0.029 0.000 2.334 104 L HA 0.639 4.975 4.340 -0.006 0.000 0.276 104 L C -0.040 176.814 176.870 -0.027 0.000 1.014 104 L CA -0.771 54.056 54.840 -0.021 0.000 0.815 104 L CB 1.770 43.805 42.059 -0.039 0.000 1.268 104 L HN 0.335 nan 8.230 nan 0.000 0.428 105 D N 0.473 120.846 120.400 -0.044 0.000 2.398 105 D HA 0.023 4.660 4.640 -0.006 0.000 0.264 105 D C 0.619 176.889 176.300 -0.049 0.000 1.263 105 D CA -0.390 53.583 54.000 -0.045 0.000 1.037 105 D CB 0.350 41.123 40.800 -0.046 0.000 1.101 105 D HN 0.298 nan 8.370 nan 0.000 0.551 106 N N -1.033 117.639 118.700 -0.047 0.000 2.364 106 N HA -0.138 4.598 4.740 -0.006 0.000 0.183 106 N C 1.520 177.002 175.510 -0.047 0.000 1.022 106 N CA 1.299 54.322 53.050 -0.045 0.000 0.883 106 N CB -0.457 38.005 38.487 -0.041 0.000 0.965 106 N HN 0.563 nan 8.380 nan 0.000 0.438 107 S N -1.162 114.506 115.700 -0.053 0.000 2.527 107 S HA 0.195 4.662 4.470 -0.006 0.000 0.222 107 S C 1.461 176.012 174.600 -0.081 0.000 0.985 107 S CA 0.621 58.786 58.200 -0.058 0.000 0.921 107 S CB 0.044 63.209 63.200 -0.059 0.000 0.772 107 S HN 0.405 nan 8.310 nan 0.000 0.529 108 G N 0.102 108.844 108.800 -0.096 0.000 2.157 108 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.239 108 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.239 108 G C 0.045 174.847 174.900 -0.162 0.000 0.982 108 G CA 0.294 45.303 45.100 -0.152 0.000 0.650 108 G HN 0.972 nan 8.290 nan 0.000 0.527 109 S N -1.274 114.347 115.700 -0.131 0.000 2.715 109 S HA 0.985 5.452 4.470 -0.006 0.000 0.307 109 S C 0.373 174.889 174.600 -0.139 0.000 1.119 109 S CA 0.700 58.810 58.200 -0.151 0.000 0.937 109 S CB 1.927 65.041 63.200 -0.144 0.000 1.150 109 S HN 1.896 nan 8.310 nan 0.000 0.521 110 G N 0.273 108.963 108.800 -0.184 0.000 2.494 110 G HA2 0.516 4.473 3.960 -0.006 0.000 0.308 110 G HA3 0.516 4.473 3.960 -0.006 0.000 0.308 110 G C -0.797 173.973 174.900 -0.216 0.000 1.263 110 G CA 0.112 45.123 45.100 -0.148 0.000 0.840 110 G HN 1.101 nan 8.290 nan 0.000 0.479 111 T N -2.528 111.941 114.554 -0.143 0.000 2.925 111 T HA 0.397 4.744 4.350 -0.006 0.000 0.285 111 T C 0.559 175.223 174.700 -0.061 0.000 1.021 111 T CA -0.456 61.567 62.100 -0.129 0.000 1.042 111 T CB 1.942 70.796 68.868 -0.023 0.000 1.037 111 T HN 0.547 nan 8.240 nan 0.000 0.481 112 W N 0.945 122.249 121.300 0.007 0.000 2.425 112 W HA -0.046 4.610 4.660 -0.006 0.000 0.277 112 W C 2.629 179.142 176.519 -0.010 0.000 1.231 112 W CA 0.570 57.920 57.345 0.008 0.000 1.248 112 W CB -0.427 29.041 29.460 0.013 0.000 1.117 112 W HN 0.713 nan 8.180 nan 0.000 0.568 113 T N 0.246 114.922 114.554 0.203 0.000 2.708 113 T HA -0.228 4.118 4.350 -0.006 0.000 0.266 113 T C 1.998 176.721 174.700 0.039 0.000 1.037 113 T CA 1.752 63.911 62.100 0.098 0.000 1.146 113 T CB -0.675 68.235 68.868 0.069 0.000 0.865 113 T HN 0.213 nan 8.240 nan 0.000 0.435 114 A N 0.990 123.838 122.820 0.046 0.000 1.877 114 A HA -0.056 4.261 4.320 -0.006 0.000 0.216 114 A C 2.598 180.149 177.584 -0.054 0.000 1.186 114 A CA 1.467 53.505 52.037 0.001 0.000 0.620 114 A CB -1.049 17.993 19.000 0.071 0.000 0.822 114 A HN 0.352 nan 8.150 nan 0.000 0.443 115 V N -0.039 119.919 119.914 0.073 0.000 2.295 115 V HA -0.272 3.844 4.120 -0.006 0.000 0.246 115 V C 3.074 179.211 176.094 0.071 0.000 1.049 115 V CA 2.049 64.432 62.300 0.137 0.000 1.024 115 V CB -1.388 30.646 31.823 0.351 0.000 0.648 115 V HN 0.621 nan 8.190 nan 0.000 0.447 116 A N 0.385 123.249 122.820 0.074 0.000 1.908 116 A HA -0.259 4.058 4.320 -0.006 0.000 0.218 116 A C 2.072 179.586 177.584 -0.117 0.000 1.181 116 A CA 2.202 54.238 52.037 -0.002 0.000 0.627 116 A CB -0.743 18.255 19.000 -0.004 0.000 0.818 116 A HN 0.591 nan 8.150 nan 0.000 0.445 117 N N 0.141 118.692 118.700 -0.249 0.000 2.120 117 N HA -0.112 4.624 4.740 -0.006 0.000 0.188 117 N C 1.843 176.959 175.510 -0.656 0.000 1.024 117 N CA 1.534 54.278 53.050 -0.510 0.000 0.852 117 N CB -0.878 37.143 38.487 -0.777 0.000 1.003 117 N HN 0.476 nan 8.380 nan 0.000 0.424 118 G N 1.045 109.477 108.800 -0.614 0.000 2.418 118 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.217 118 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.217 118 G C 1.667 176.623 174.900 0.093 0.000 1.158 118 G CA 0.438 45.414 45.100 -0.208 0.000 0.771 118 G HN 0.276 nan 8.290 nan 0.000 0.545 119 I N 0.703 121.311 120.570 0.065 0.000 2.252 119 I HA -0.146 4.020 4.170 -0.006 0.000 0.245 119 I C 2.989 179.200 176.117 0.157 0.000 1.102 119 I CA 1.394 62.775 61.300 0.134 0.000 1.385 119 I CB -0.486 37.590 38.000 0.126 0.000 1.064 119 I HN 0.084 nan 8.210 nan 0.000 0.414 120 T N 0.028 114.633 114.554 0.084 0.000 2.708 120 T HA -0.262 4.084 4.350 -0.006 0.000 0.266 120 T C 1.787 176.595 174.700 0.180 0.000 1.037 120 T CA 1.657 63.802 62.100 0.075 0.000 1.146 120 T CB -0.491 68.272 68.868 -0.174 0.000 0.865 120 T HN 0.361 nan 8.240 nan 0.000 0.435 121 Y N 2.133 122.471 120.300 0.064 0.000 2.128 121 Y HA -0.116 4.431 4.550 -0.005 0.000 0.284 121 Y C 2.526 178.525 175.900 0.164 0.000 1.154 121 Y CA 1.166 59.360 58.100 0.157 0.000 1.149 121 Y CB -0.759 37.898 38.460 0.328 0.000 0.976 121 Y HN 0.177 nan 8.280 nan 0.000 0.505 122 A N 0.593 123.543 122.820 0.215 0.000 1.902 122 A HA -0.148 4.169 4.320 -0.006 0.000 0.217 122 A C 2.431 180.033 177.584 0.031 0.000 1.181 122 A CA 2.079 54.176 52.037 0.101 0.000 0.623 122 A CB -1.571 17.544 19.000 0.192 0.000 0.818 122 A HN 0.651 nan 8.150 nan 0.000 0.443 123 A N -0.124 122.754 122.820 0.096 0.000 1.902 123 A HA -0.176 4.141 4.320 -0.006 0.000 0.217 123 A C 1.746 179.344 177.584 0.024 0.000 1.181 123 A CA 1.882 53.962 52.037 0.072 0.000 0.623 123 A CB -0.574 18.511 19.000 0.142 0.000 0.818 123 A HN 0.447 nan 8.150 nan 0.000 0.443 124 D N -0.363 120.066 120.400 0.048 0.000 2.219 124 D HA -0.088 4.549 4.640 -0.006 0.000 0.205 124 D C 1.658 177.893 176.300 -0.109 0.000 0.970 124 D CA 0.877 54.875 54.000 -0.003 0.000 0.851 124 D CB -0.163 40.653 40.800 0.027 0.000 0.943 124 D HN 0.374 nan 8.370 nan 0.000 0.488 125 Q N -0.490 119.189 119.800 -0.201 0.000 2.403 125 Q HA 0.179 4.515 4.340 -0.006 0.000 0.203 125 Q C 1.151 177.090 176.000 -0.101 0.000 0.932 125 Q CA 0.492 56.169 55.803 -0.210 0.000 0.945 125 Q CB 0.579 29.101 28.738 -0.361 0.000 1.045 125 Q HN 0.315 nan 8.270 nan 0.000 0.511 126 G N 0.922 109.680 108.800 -0.071 0.000 2.147 126 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.244 126 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.244 126 G C 0.256 175.140 174.900 -0.026 0.000 1.005 126 G CA 0.161 45.233 45.100 -0.046 0.000 0.713 126 G HN 0.544 nan 8.290 nan 0.000 0.515 127 A N -0.297 122.515 122.820 -0.013 0.000 2.451 127 A HA 0.617 4.934 4.320 -0.006 0.000 0.266 127 A C 1.255 178.848 177.584 0.015 0.000 1.119 127 A CA 0.973 53.020 52.037 0.016 0.000 0.786 127 A CB 0.296 19.324 19.000 0.046 0.000 1.061 127 A HN 0.436 nan 8.150 nan 0.000 0.503 128 K N 1.144 121.553 120.400 0.015 0.000 2.366 128 K HA 0.139 4.456 4.320 -0.006 0.000 0.198 128 K C -0.370 176.252 176.600 0.037 0.000 1.044 128 K CA 0.690 56.982 56.287 0.009 0.000 0.973 128 K CB 0.180 32.682 32.500 0.003 0.000 0.767 128 K HN 0.550 nan 8.250 nan 0.000 0.475 129 V N 1.688 121.636 119.914 0.057 0.000 2.638 129 V HA 0.371 4.488 4.120 -0.006 0.000 0.306 129 V C -0.733 175.419 176.094 0.096 0.000 1.052 129 V CA -0.830 61.520 62.300 0.083 0.000 0.885 129 V CB 2.127 33.997 31.823 0.078 0.000 0.999 129 V HN 0.012 nan 8.190 nan 0.000 0.424 130 I N 2.915 123.557 120.570 0.119 0.000 2.382 130 I HA 0.438 4.605 4.170 -0.006 0.000 0.286 130 I C -0.051 176.148 176.117 0.137 0.000 1.002 130 I CA -0.169 61.211 61.300 0.134 0.000 1.135 130 I CB 1.937 40.028 38.000 0.151 0.000 1.288 130 I HN 0.590 nan 8.210 nan 0.000 0.448 131 S N 7.453 123.231 115.700 0.130 0.000 2.433 131 S HA 0.630 5.096 4.470 -0.006 0.000 0.310 131 S C -0.585 174.102 174.600 0.146 0.000 1.097 131 S CA -0.512 57.764 58.200 0.127 0.000 1.103 131 S CB 0.437 63.697 63.200 0.100 0.000 0.992 131 S HN 0.470 nan 8.310 nan 0.000 0.469 132 L N 4.704 126.024 121.223 0.161 0.000 2.387 132 L HA 0.376 4.712 4.340 -0.006 0.000 0.259 132 L C 0.218 177.203 176.870 0.193 0.000 1.050 132 L CA -0.351 54.600 54.840 0.185 0.000 0.922 132 L CB 1.368 43.549 42.059 0.203 0.000 1.280 132 L HN 0.515 nan 8.230 nan 0.000 0.449 133 S N 4.494 120.316 115.700 0.203 0.000 3.983 133 S HA 0.475 4.942 4.470 -0.006 0.000 0.194 133 S C -0.244 174.519 174.600 0.272 0.000 1.464 133 S CA -0.362 57.980 58.200 0.237 0.000 1.021 133 S CB -0.655 62.683 63.200 0.230 0.000 1.424 133 S HN 0.428 nan 8.310 nan 0.000 0.473 134 L N -2.211 119.141 121.223 0.215 0.000 2.775 134 L HA 1.057 5.394 4.340 -0.006 0.000 0.263 134 L C -0.534 176.468 176.870 0.220 0.000 1.017 134 L CA -0.743 54.199 54.840 0.171 0.000 0.891 134 L CB 0.999 43.142 42.059 0.139 0.000 1.482 134 L HN 0.148 nan 8.230 nan 0.000 0.410 135 G N -1.507 107.419 108.800 0.211 0.000 2.411 135 G HA2 0.667 4.623 3.960 -0.006 0.000 0.295 135 G HA3 0.667 4.623 3.960 -0.006 0.000 0.295 135 G C -1.425 173.646 174.900 0.285 0.000 1.542 135 G CA -0.060 45.233 45.100 0.322 0.000 0.814 135 G HN 1.131 nan 8.290 nan 0.000 0.557 136 G N -1.540 107.532 108.800 0.453 0.000 2.658 136 G HA2 0.658 4.614 3.960 -0.006 0.000 0.292 136 G HA3 0.658 4.614 3.960 -0.006 0.000 0.292 136 G C 0.901 176.005 174.900 0.340 0.000 1.320 136 G CA 0.717 46.041 45.100 0.373 0.000 0.933 136 G HN 1.397 nan 8.290 nan 0.000 0.476 137 T N -2.763 111.928 114.554 0.228 0.000 3.085 137 T HA 0.153 4.500 4.350 -0.006 0.000 0.263 137 T C 0.882 175.690 174.700 0.181 0.000 1.127 137 T CA 1.123 63.322 62.100 0.165 0.000 1.103 137 T CB -0.484 68.432 68.868 0.080 0.000 0.921 137 T HN 1.383 nan 8.240 nan 0.000 0.510 138 V N -2.022 117.983 119.914 0.152 0.000 2.789 138 V HA 0.927 5.043 4.120 -0.006 0.000 0.311 138 V C 0.313 176.167 176.094 -0.401 0.000 1.073 138 V CA -0.933 61.290 62.300 -0.127 0.000 0.921 138 V CB 1.365 33.154 31.823 -0.058 0.000 1.009 138 V HN 0.278 nan 8.190 nan 0.000 0.426 139 G N 2.022 110.179 108.800 -1.072 0.000 2.653 139 G HA2 0.423 4.380 3.960 -0.006 0.000 0.265 139 G HA3 0.423 4.380 3.960 -0.006 0.000 0.265 139 G C -0.450 174.141 174.900 -0.516 0.000 1.237 139 G CA -0.356 44.115 45.100 -1.048 0.000 0.946 139 G HN 1.189 nan 8.290 nan 0.000 0.522 140 N N -1.772 116.666 118.700 -0.436 0.000 2.406 140 N HA 0.045 4.782 4.740 -0.006 0.000 0.283 140 N C 1.119 176.488 175.510 -0.235 0.000 1.074 140 N CA 0.129 52.968 53.050 -0.352 0.000 0.916 140 N CB 1.870 39.977 38.487 -0.634 0.000 1.639 140 N HN 0.392 nan 8.380 nan 0.000 0.485 141 S N 1.799 117.404 115.700 -0.159 0.000 2.399 141 S HA -0.068 4.398 4.470 -0.006 0.000 0.231 141 S C 1.834 176.347 174.600 -0.146 0.000 1.022 141 S CA 1.524 59.640 58.200 -0.140 0.000 0.983 141 S CB -0.517 62.626 63.200 -0.094 0.000 0.803 141 S HN 0.659 nan 8.310 nan 0.000 0.480 142 G N 1.724 110.451 108.800 -0.121 0.000 2.402 142 G HA2 -0.067 3.890 3.960 -0.006 0.000 0.216 142 G HA3 -0.067 3.890 3.960 -0.006 0.000 0.216 142 G C 1.361 176.190 174.900 -0.118 0.000 1.162 142 G CA 0.890 45.933 45.100 -0.095 0.000 0.777 142 G HN 0.482 nan 8.290 nan 0.000 0.539 143 L N 0.333 121.451 121.223 -0.174 0.000 2.017 143 L HA -0.016 4.321 4.340 -0.006 0.000 0.208 143 L C 2.791 179.542 176.870 -0.200 0.000 1.073 143 L CA 2.556 57.292 54.840 -0.173 0.000 0.745 143 L CB -0.673 41.146 42.059 -0.399 0.000 0.894 143 L HN 0.383 nan 8.230 nan 0.000 0.432 144 Q N -0.898 118.674 119.800 -0.380 0.000 2.084 144 Q HA -0.305 4.032 4.340 -0.006 0.000 0.202 144 Q C 2.322 178.118 176.000 -0.339 0.000 0.978 144 Q CA 2.161 57.538 55.803 -0.711 0.000 0.844 144 Q CB -0.272 27.959 28.738 -0.845 0.000 0.898 144 Q HN 0.745 nan 8.270 nan 0.000 0.426 145 Q N -0.441 119.236 119.800 -0.204 0.000 2.096 145 Q HA -0.207 4.130 4.340 -0.006 0.000 0.204 145 Q C 1.903 177.888 176.000 -0.024 0.000 0.982 145 Q CA 1.561 57.307 55.803 -0.094 0.000 0.850 145 Q CB -0.239 28.449 28.738 -0.083 0.000 0.901 145 Q HN 0.471 nan 8.270 nan 0.000 0.422 146 A N 0.080 122.875 122.820 -0.042 0.000 1.902 146 A HA -0.123 4.194 4.320 -0.006 0.000 0.217 146 A C 2.235 179.887 177.584 0.114 0.000 1.181 146 A CA 1.496 53.550 52.037 0.028 0.000 0.623 146 A CB -0.757 18.241 19.000 -0.002 0.000 0.818 146 A HN 0.311 nan 8.150 nan 0.000 0.443 147 V N 1.019 120.965 119.914 0.054 0.000 2.295 147 V HA -0.272 3.845 4.120 -0.006 0.000 0.246 147 V C 2.322 178.501 176.094 0.142 0.000 1.049 147 V CA 2.218 64.579 62.300 0.102 0.000 1.024 147 V CB -0.957 30.904 31.823 0.064 0.000 0.648 147 V HN 0.554 nan 8.190 nan 0.000 0.447 148 N N -0.756 117.990 118.700 0.077 0.000 2.166 148 N HA -0.192 4.545 4.740 -0.006 0.000 0.186 148 N C 1.721 177.347 175.510 0.194 0.000 1.019 148 N CA 1.693 54.817 53.050 0.124 0.000 0.856 148 N CB -0.510 38.000 38.487 0.038 0.000 0.993 148 N HN 0.666 nan 8.380 nan 0.000 0.426 149 Y N 1.507 121.838 120.300 0.051 0.000 2.145 149 Y HA -0.160 4.386 4.550 -0.006 0.000 0.286 149 Y C 2.284 178.219 175.900 0.058 0.000 1.145 149 Y CA 1.891 60.016 58.100 0.041 0.000 1.148 149 Y CB -0.479 37.992 38.460 0.018 0.000 0.981 149 Y HN 0.074 nan 8.280 nan 0.000 0.507 150 A N 1.129 124.078 122.820 0.215 0.000 1.877 150 A HA -0.245 4.072 4.320 -0.006 0.000 0.216 150 A C 2.306 179.927 177.584 0.061 0.000 1.186 150 A CA 1.573 53.682 52.037 0.120 0.000 0.620 150 A CB -1.808 17.313 19.000 0.203 0.000 0.822 150 A HN 0.868 nan 8.150 nan 0.000 0.443 151 W N 1.219 122.515 121.300 -0.006 0.000 2.333 151 W HA -0.195 4.463 4.660 -0.004 0.000 0.316 151 W C 1.506 177.994 176.519 -0.050 0.000 1.215 151 W CA 1.973 59.310 57.345 -0.013 0.000 1.278 151 W CB -0.444 29.020 29.460 0.007 0.000 1.154 151 W HN 0.386 nan 8.180 nan 0.000 0.486 152 N N 0.629 119.297 118.700 -0.053 0.000 2.453 152 N HA -0.123 4.614 4.740 -0.006 0.000 0.183 152 N C 1.377 176.724 175.510 -0.272 0.000 1.041 152 N CA 1.069 54.020 53.050 -0.165 0.000 0.900 152 N CB -0.303 38.167 38.487 -0.027 0.000 0.961 152 N HN 0.297 nan 8.380 nan 0.000 0.443 153 K N -0.262 119.949 120.400 -0.315 0.000 2.404 153 K HA 0.110 4.426 4.320 -0.006 0.000 0.194 153 K C 0.688 177.127 176.600 -0.269 0.000 1.023 153 K CA 0.237 56.334 56.287 -0.316 0.000 1.094 153 K CB 0.724 32.979 32.500 -0.407 0.000 0.841 153 K HN 0.192 nan 8.250 nan 0.000 0.523 154 G N 1.411 110.007 108.800 -0.341 0.000 2.138 154 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.193 154 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.193 154 G C -0.158 174.586 174.900 -0.260 0.000 0.998 154 G CA -0.192 44.700 45.100 -0.347 0.000 0.668 154 G HN 0.192 nan 8.290 nan 0.000 0.516 155 S N -0.468 115.119 115.700 -0.188 0.000 2.475 155 S HA 0.658 5.124 4.470 -0.006 0.000 0.298 155 S C 0.443 175.084 174.600 0.068 0.000 1.119 155 S CA -0.571 57.603 58.200 -0.043 0.000 1.085 155 S CB 2.433 65.646 63.200 0.022 0.000 1.028 155 S HN 0.607 nan 8.310 nan 0.000 0.489 156 V N 3.577 123.564 119.914 0.121 0.000 2.530 156 V HA 0.282 4.398 4.120 -0.006 0.000 0.282 156 V C -0.115 176.125 176.094 0.243 0.000 1.048 156 V CA -0.403 62.064 62.300 0.278 0.000 0.997 156 V CB 1.203 33.156 31.823 0.216 0.000 0.987 156 V HN 0.655 nan 8.190 nan 0.000 0.477 157 V N 6.045 126.131 119.914 0.287 0.000 2.398 157 V HA 0.486 4.603 4.120 -0.006 0.000 0.286 157 V C -0.175 176.018 176.094 0.166 0.000 1.026 157 V CA -0.451 61.974 62.300 0.209 0.000 0.868 157 V CB 1.781 33.735 31.823 0.218 0.000 0.982 157 V HN 0.616 nan 8.190 nan 0.000 0.443 158 V N 3.749 123.752 119.914 0.149 0.000 2.540 158 V HA 0.940 5.057 4.120 -0.006 0.000 0.302 158 V C 0.106 176.285 176.094 0.142 0.000 1.035 158 V CA -0.427 61.951 62.300 0.129 0.000 0.873 158 V CB 1.665 33.557 31.823 0.115 0.000 0.992 158 V HN 1.028 nan 8.190 nan 0.000 0.428 159 A N 3.123 126.030 122.820 0.143 0.000 2.515 159 A HA 0.942 5.258 4.320 -0.006 0.000 0.298 159 A C -0.228 177.456 177.584 0.168 0.000 1.059 159 A CA -0.325 51.812 52.037 0.167 0.000 0.698 159 A CB 1.672 20.782 19.000 0.184 0.000 1.289 159 A HN 1.475 nan 8.150 nan 0.000 0.404 160 A N 0.600 123.529 122.820 0.181 0.000 2.440 160 A HA 0.547 4.863 4.320 -0.006 0.000 0.251 160 A C 1.284 178.994 177.584 0.211 0.000 1.089 160 A CA 0.334 52.481 52.037 0.184 0.000 0.779 160 A CB 0.095 19.210 19.000 0.192 0.000 1.022 160 A HN 2.139 nan 8.150 nan 0.000 0.492 161 A N 2.191 125.130 122.820 0.197 0.000 2.014 161 A HA 0.464 4.780 4.320 -0.006 0.000 0.218 161 A C 1.405 179.163 177.584 0.291 0.000 1.163 161 A CA 1.553 53.740 52.037 0.250 0.000 0.652 161 A CB -0.730 18.305 19.000 0.058 0.000 0.808 161 A HN 2.773 nan 8.150 nan 0.000 0.449 162 G N -1.638 107.303 108.800 0.234 0.000 2.406 162 G HA2 0.076 4.033 3.960 -0.006 0.000 0.680 162 G HA3 0.076 4.033 3.960 -0.006 0.000 0.680 162 G C -0.896 174.145 174.900 0.235 0.000 1.338 162 G CA -0.262 44.967 45.100 0.216 0.000 0.941 162 G HN 0.197 nan 8.290 nan 0.000 0.633 163 N N 0.243 119.067 118.700 0.208 0.000 2.541 163 N HA 0.421 5.158 4.740 -0.006 0.000 0.297 163 N C 1.143 176.781 175.510 0.214 0.000 1.503 163 N CA 0.459 53.671 53.050 0.270 0.000 0.919 163 N CB 1.260 39.838 38.487 0.151 0.000 1.305 163 N HN 0.950 nan 8.380 nan 0.000 0.501 164 A N -0.273 122.652 122.820 0.176 0.000 2.267 164 A HA 0.427 4.744 4.320 -0.006 0.000 0.213 164 A C 1.511 179.171 177.584 0.126 0.000 1.192 164 A CA 0.450 52.564 52.037 0.128 0.000 0.851 164 A CB -0.138 18.918 19.000 0.094 0.000 0.881 164 A HN 0.294 nan 8.150 nan 0.000 0.494 165 G N 0.464 109.360 108.800 0.160 0.000 2.249 165 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.273 165 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.273 165 G C -0.111 174.889 174.900 0.168 0.000 1.036 165 G CA 0.879 46.082 45.100 0.172 0.000 0.824 165 G HN 1.209 nan 8.290 nan 0.000 0.504 166 N N -2.732 115.980 118.700 0.020 0.000 3.278 166 N HA 0.645 5.381 4.740 -0.006 0.000 0.307 166 N C 0.674 175.910 175.510 -0.457 0.000 1.551 166 N CA 0.106 53.053 53.050 -0.171 0.000 0.794 166 N CB 0.123 38.584 38.487 -0.042 0.000 1.770 166 N HN 0.342 nan 8.380 nan 0.000 0.612 167 T N -4.014 110.314 114.554 -0.376 0.000 3.105 167 T HA 0.512 4.859 4.350 -0.006 0.000 0.253 167 T C 0.598 175.374 174.700 0.126 0.000 1.047 167 T CA -0.149 61.830 62.100 -0.201 0.000 0.944 167 T CB -0.749 68.011 68.868 -0.180 0.000 1.016 167 T HN 0.771 nan 8.240 nan 0.000 0.544 168 A N 2.996 125.830 122.820 0.023 0.000 2.511 168 A HA 0.526 4.843 4.320 -0.006 0.000 0.242 168 A C -2.312 175.196 177.584 -0.125 0.000 1.069 168 A CA -1.200 50.802 52.037 -0.058 0.000 0.763 168 A CB -0.216 18.752 19.000 -0.052 0.000 1.001 168 A HN 0.294 nan 8.150 nan 0.000 0.498 169 P HA 0.187 nan 4.420 nan 0.000 0.269 169 P C -0.647 176.239 177.300 -0.690 0.000 1.209 169 P CA -0.002 62.367 63.100 -1.219 0.000 0.776 169 P CB 0.539 31.126 31.700 -1.856 0.000 0.876 170 N N 1.095 119.394 118.700 -0.669 0.000 2.269 170 N HA 0.430 5.167 4.740 -0.006 0.000 0.304 170 N C -1.344 173.860 175.510 -0.509 0.000 1.072 170 N CA -0.465 52.436 53.050 -0.249 0.000 0.802 170 N CB 0.796 39.336 38.487 0.087 0.000 1.348 170 N HN 0.270 nan 8.380 nan 0.000 0.484 171 Y N 0.907 121.144 120.300 -0.106 0.000 2.409 171 Y HA 0.386 4.932 4.550 -0.006 0.000 0.339 171 Y C -1.376 174.534 175.900 0.017 0.000 1.033 171 Y CA -1.818 56.141 58.100 -0.235 0.000 1.094 171 Y CB 1.871 40.073 38.460 -0.429 0.000 1.210 171 Y HN 0.484 nan 8.280 nan 0.000 0.456 172 P HA 0.005 nan 4.420 nan 0.000 0.249 172 P C 0.879 178.193 177.300 0.025 0.000 1.229 172 P CA 0.855 64.011 63.100 0.094 0.000 0.788 172 P CB 0.170 32.052 31.700 0.303 0.000 1.072 173 A N -0.074 122.780 122.820 0.057 0.000 1.948 173 A HA -0.243 4.074 4.320 -0.006 0.000 0.220 173 A C 2.140 179.790 177.584 0.110 0.000 1.177 173 A CA 1.333 53.461 52.037 0.151 0.000 0.636 173 A CB -1.901 17.277 19.000 0.296 0.000 0.815 173 A HN 0.155 nan 8.150 nan 0.000 0.449 174 Y N -0.820 119.235 120.300 -0.408 0.000 2.421 174 Y HA -0.029 4.518 4.550 -0.006 0.000 0.292 174 Y C 0.084 175.817 175.900 -0.278 0.000 1.136 174 Y CA -0.199 57.566 58.100 -0.559 0.000 1.255 174 Y CB -0.334 37.337 38.460 -1.315 0.000 0.991 174 Y HN 0.340 nan 8.280 nan 0.000 0.552 175 Y N 0.008 120.289 120.300 -0.032 0.000 2.480 175 Y HA -0.006 4.540 4.550 -0.006 0.000 0.338 175 Y C 1.985 177.809 175.900 -0.126 0.000 1.220 175 Y CA 0.194 58.264 58.100 -0.050 0.000 1.430 175 Y CB 0.430 38.902 38.460 0.020 0.000 1.311 175 Y HN -0.123 nan 8.280 nan 0.000 0.575 176 S N 1.294 117.010 115.700 0.025 0.000 2.383 176 S HA -0.191 4.276 4.470 -0.006 0.000 0.229 176 S C 1.370 175.856 174.600 -0.190 0.000 1.030 176 S CA 1.423 59.561 58.200 -0.103 0.000 1.002 176 S CB -0.149 62.985 63.200 -0.110 0.000 0.829 176 S HN 0.660 nan 8.310 nan 0.000 0.467 177 N N 1.223 119.804 118.700 -0.198 0.000 2.449 177 N HA 0.237 4.973 4.740 -0.006 0.000 0.191 177 N C -0.039 175.328 175.510 -0.239 0.000 1.161 177 N CA 0.116 52.915 53.050 -0.418 0.000 0.863 177 N CB 0.105 38.328 38.487 -0.441 0.000 0.980 177 N HN 0.331 nan 8.380 nan 0.000 0.458 178 A N 0.249 123.030 122.820 -0.064 0.000 2.320 178 A HA 0.651 4.968 4.320 -0.006 0.000 0.334 178 A C -0.106 177.480 177.584 0.004 0.000 1.147 178 A CA -0.569 51.486 52.037 0.030 0.000 0.820 178 A CB 0.987 20.062 19.000 0.125 0.000 1.218 178 A HN 0.122 nan 8.150 nan 0.000 0.482 179 I N 1.962 122.556 120.570 0.040 0.000 2.297 179 I HA 0.393 4.560 4.170 -0.006 0.000 0.291 179 I C 0.714 176.877 176.117 0.078 0.000 1.033 179 I CA -0.014 61.310 61.300 0.039 0.000 1.253 179 I CB 1.355 39.382 38.000 0.044 0.000 1.396 179 I HN 0.682 nan 8.210 nan 0.000 0.476 180 A N 7.039 129.912 122.820 0.088 0.000 2.328 180 A HA 0.663 4.980 4.320 -0.006 0.000 0.284 180 A C -0.367 177.251 177.584 0.056 0.000 1.160 180 A CA -0.351 51.758 52.037 0.119 0.000 0.818 180 A CB 0.621 19.733 19.000 0.186 0.000 1.087 180 A HN 0.483 nan 8.150 nan 0.000 0.504 181 V N 2.167 122.122 119.914 0.068 0.000 2.487 181 V HA 0.643 4.760 4.120 -0.006 0.000 0.298 181 V C 0.599 176.723 176.094 0.050 0.000 1.028 181 V CA -0.298 62.025 62.300 0.038 0.000 0.860 181 V CB 1.091 32.948 31.823 0.057 0.000 0.991 181 V HN 1.193 nan 8.190 nan 0.000 0.427 182 A N 3.284 126.117 122.820 0.021 0.000 2.256 182 A HA 0.846 5.162 4.320 -0.006 0.000 0.318 182 A C 0.160 177.751 177.584 0.011 0.000 1.103 182 A CA -0.420 51.661 52.037 0.073 0.000 0.860 182 A CB 1.424 20.559 19.000 0.226 0.000 1.182 182 A HN 0.807 nan 8.150 nan 0.000 0.501 183 S N -0.586 115.145 115.700 0.052 0.000 2.475 183 S HA 0.687 5.153 4.470 -0.006 0.000 0.298 183 S C 0.011 174.572 174.600 -0.065 0.000 1.119 183 S CA 0.081 58.299 58.200 0.030 0.000 1.085 183 S CB 0.569 63.888 63.200 0.198 0.000 1.028 183 S HN 1.226 nan 8.310 nan 0.000 0.489 184 T N 1.342 115.850 114.554 -0.076 0.000 2.940 184 T HA 0.697 5.044 4.350 -0.006 0.000 0.288 184 T C -0.713 174.002 174.700 0.025 0.000 1.045 184 T CA -0.856 61.206 62.100 -0.062 0.000 1.018 184 T CB 1.301 70.090 68.868 -0.133 0.000 1.151 184 T HN 0.644 nan 8.240 nan 0.000 0.529 185 D N -0.810 119.602 120.400 0.019 0.000 2.588 185 D HA 0.215 4.852 4.640 -0.006 0.000 0.268 185 D C 1.194 177.480 176.300 -0.023 0.000 1.176 185 D CA -0.919 53.103 54.000 0.036 0.000 1.080 185 D CB 0.522 41.301 40.800 -0.035 0.000 1.186 185 D HN 0.615 nan 8.370 nan 0.000 0.619 186 Q N -1.179 118.418 119.800 -0.338 0.000 2.297 186 Q HA -0.091 4.245 4.340 -0.006 0.000 0.208 186 Q C 0.338 176.199 176.000 -0.231 0.000 0.981 186 Q CA 1.227 56.671 55.803 -0.599 0.000 0.876 186 Q CB -0.027 28.165 28.738 -0.909 0.000 0.921 186 Q HN 0.347 nan 8.270 nan 0.000 0.446 187 N N 0.361 118.975 118.700 -0.143 0.000 2.235 187 N HA 0.004 4.741 4.740 -0.006 0.000 0.209 187 N C -0.762 174.727 175.510 -0.034 0.000 1.122 187 N CA 0.334 53.335 53.050 -0.080 0.000 0.845 187 N CB 0.827 39.270 38.487 -0.072 0.000 1.004 187 N HN 0.141 nan 8.380 nan 0.000 0.499 188 D N 0.652 121.040 120.400 -0.021 0.000 2.945 188 D HA -0.135 4.501 4.640 -0.006 0.000 0.225 188 D C -0.603 175.731 176.300 0.056 0.000 1.158 188 D CA 0.837 54.842 54.000 0.008 0.000 0.805 188 D CB -1.303 39.502 40.800 0.010 0.000 1.098 188 D HN 0.290 nan 8.370 nan 0.000 0.426 189 N N 0.780 119.501 118.700 0.035 0.000 2.492 189 N HA 0.180 4.916 4.740 -0.006 0.000 0.289 189 N C 0.364 175.915 175.510 0.068 0.000 1.133 189 N CA -0.428 52.659 53.050 0.062 0.000 0.961 189 N CB 1.207 39.695 38.487 0.001 0.000 1.186 189 N HN 0.144 nan 8.380 nan 0.000 0.493 190 K N 0.505 120.972 120.400 0.112 0.000 2.451 190 K HA 0.072 4.389 4.320 -0.006 0.000 0.280 190 K C -0.259 176.235 176.600 -0.177 0.000 1.020 190 K CA -0.074 56.231 56.287 0.029 0.000 1.008 190 K CB 0.365 32.723 32.500 -0.236 0.000 0.917 190 K HN 0.391 nan 8.250 nan 0.000 0.478 191 S N 2.224 117.754 115.700 -0.282 0.000 2.562 191 S HA -0.063 4.403 4.470 -0.006 0.000 0.281 191 S C 1.396 175.623 174.600 -0.623 0.000 1.333 191 S CA -0.124 57.746 58.200 -0.549 0.000 1.052 191 S CB 1.266 63.860 63.200 -1.010 0.000 0.884 191 S HN 0.826 nan 8.310 nan 0.000 0.506 192 S N 2.506 117.936 115.700 -0.451 0.000 2.383 192 S HA -0.207 4.259 4.470 -0.006 0.000 0.229 192 S C 1.483 175.966 174.600 -0.195 0.000 1.030 192 S CA 1.596 59.649 58.200 -0.246 0.000 1.002 192 S CB -0.788 62.367 63.200 -0.074 0.000 0.829 192 S HN 0.824 nan 8.310 nan 0.000 0.467 193 F N 1.667 121.635 119.950 0.030 0.000 2.710 193 F HA 0.472 4.995 4.527 -0.006 0.000 0.298 193 F C 1.063 176.909 175.800 0.076 0.000 1.137 193 F CA -0.479 57.552 58.000 0.050 0.000 1.444 193 F CB -1.086 37.944 39.000 0.050 0.000 1.111 193 F HN 0.096 nan 8.300 nan 0.000 0.580 194 S N 1.237 116.806 115.700 -0.218 0.000 2.549 194 S HA 0.125 4.592 4.470 -0.006 0.000 0.286 194 S C 0.489 175.202 174.600 0.189 0.000 1.314 194 S CA -0.301 57.934 58.200 0.059 0.000 1.062 194 S CB 0.078 63.238 63.200 -0.067 0.000 0.865 194 S HN 0.342 nan 8.310 nan 0.000 0.498 195 T N 4.834 119.513 114.554 0.209 0.000 2.898 195 T HA 0.438 4.785 4.350 -0.006 0.000 0.301 195 T C -0.587 174.196 174.700 0.139 0.000 1.049 195 T CA 0.270 62.460 62.100 0.149 0.000 1.095 195 T CB 0.076 69.056 68.868 0.186 0.000 0.976 195 T HN 0.677 nan 8.240 nan 0.000 0.539 196 Y N -1.677 118.580 120.300 -0.073 0.000 2.725 196 Y HA 0.762 5.308 4.550 -0.006 0.000 0.333 196 Y C -0.277 175.472 175.900 -0.252 0.000 1.242 196 Y CA -0.998 56.996 58.100 -0.176 0.000 1.059 196 Y CB 1.011 39.377 38.460 -0.157 0.000 1.306 196 Y HN 1.017 nan 8.280 nan 0.000 0.454 197 G N -0.231 108.482 108.800 -0.146 0.000 2.350 197 G HA2 0.252 4.209 3.960 -0.006 0.000 0.304 197 G HA3 0.252 4.209 3.960 -0.006 0.000 0.304 197 G C -0.376 174.393 174.900 -0.218 0.000 1.421 197 G CA -0.355 44.624 45.100 -0.201 0.000 0.934 197 G HN 0.854 nan 8.290 nan 0.000 0.632 198 S N -0.052 115.636 115.700 -0.021 0.000 2.419 198 S HA -0.086 4.380 4.470 -0.006 0.000 0.233 198 S C 1.795 176.429 174.600 0.057 0.000 1.016 198 S CA 2.092 60.306 58.200 0.023 0.000 0.974 198 S CB -0.343 62.909 63.200 0.086 0.000 0.786 198 S HN 0.736 nan 8.310 nan 0.000 0.492 199 W N 1.480 122.818 121.300 0.064 0.000 2.800 199 W HA 0.273 4.930 4.660 -0.006 0.000 0.249 199 W C -0.380 176.166 176.519 0.045 0.000 1.294 199 W CA -0.115 57.248 57.345 0.030 0.000 1.402 199 W CB -0.829 28.690 29.460 0.097 0.000 1.126 199 W HN -0.081 nan 8.180 nan 0.000 0.652 200 V N 4.057 123.663 119.914 -0.513 0.000 2.530 200 V HA -0.050 4.066 4.120 -0.006 0.000 0.282 200 V C 1.308 177.371 176.094 -0.052 0.000 1.048 200 V CA 0.131 62.188 62.300 -0.405 0.000 0.997 200 V CB 1.313 32.830 31.823 -0.510 0.000 0.987 200 V HN -0.006 nan 8.190 nan 0.000 0.477 201 D N 2.570 122.975 120.400 0.007 0.000 2.110 201 D HA 0.019 4.655 4.640 -0.006 0.000 0.202 201 D C 0.539 176.872 176.300 0.054 0.000 0.975 201 D CA 1.450 55.473 54.000 0.038 0.000 0.839 201 D CB 0.539 41.351 40.800 0.019 0.000 0.996 201 D HN 0.527 nan 8.370 nan 0.000 0.464 202 V N -2.892 117.024 119.914 0.002 0.000 3.167 202 V HA 0.862 4.979 4.120 -0.006 0.000 0.310 202 V C -1.152 174.800 176.094 -0.237 0.000 1.207 202 V CA -1.160 61.073 62.300 -0.112 0.000 1.059 202 V CB 1.742 33.504 31.823 -0.101 0.000 1.079 202 V HN 0.114 nan 8.190 nan 0.000 0.446 203 A N 0.342 122.852 122.820 -0.516 0.000 2.384 203 A HA 1.105 5.422 4.320 -0.006 0.000 0.312 203 A C -0.162 177.196 177.584 -0.376 0.000 1.113 203 A CA -0.278 51.398 52.037 -0.603 0.000 0.779 203 A CB 1.639 19.822 19.000 -1.362 0.000 1.307 203 A HN 2.656 nan 8.150 nan 0.000 0.436 204 A N 0.827 123.493 122.820 -0.257 0.000 2.606 204 A HA 0.837 5.154 4.320 -0.006 0.000 0.293 204 A C -3.222 174.264 177.584 -0.164 0.000 1.082 204 A CA -1.533 50.388 52.037 -0.194 0.000 0.685 204 A CB 0.983 19.926 19.000 -0.094 0.000 1.284 204 A HN 0.480 nan 8.150 nan 0.000 0.408 205 P HA 0.270 nan 4.420 nan 0.000 0.263 205 P C 0.708 177.994 177.300 -0.023 0.000 1.195 205 P CA 0.963 63.962 63.100 -0.167 0.000 0.762 205 P CB 0.804 32.242 31.700 -0.437 0.000 0.799 206 G N 1.376 110.263 108.800 0.146 0.000 3.581 206 G HA2 0.047 4.003 3.960 -0.006 0.000 0.248 206 G HA3 0.047 4.003 3.960 -0.006 0.000 0.248 206 G C -0.005 175.114 174.900 0.365 0.000 1.037 206 G CA 0.102 45.360 45.100 0.264 0.000 0.902 206 G HN 0.427 nan 8.290 nan 0.000 0.512 207 S N 1.119 117.044 115.700 0.375 0.000 2.475 207 S HA 0.475 4.941 4.470 -0.006 0.000 0.281 207 S C 0.741 175.556 174.600 0.357 0.000 1.198 207 S CA -0.105 58.329 58.200 0.390 0.000 1.063 207 S CB 1.251 64.623 63.200 0.288 0.000 0.972 207 S HN 0.409 nan 8.310 nan 0.000 0.486 208 S N 1.968 117.829 115.700 0.268 0.000 3.524 208 S HA -0.128 4.339 4.470 -0.006 0.000 0.377 208 S C -0.043 174.746 174.600 0.315 0.000 0.949 208 S CA 0.165 58.511 58.200 0.244 0.000 1.264 208 S CB -1.306 62.018 63.200 0.206 0.000 0.918 208 S HN 0.568 nan 8.310 nan 0.000 0.517 209 I N 1.976 122.715 120.570 0.281 0.000 2.325 209 I HA 0.269 4.436 4.170 -0.006 0.000 0.291 209 I C 0.387 176.710 176.117 0.343 0.000 1.019 209 I CA -0.459 61.001 61.300 0.267 0.000 1.302 209 I CB 0.287 38.443 38.000 0.261 0.000 1.401 209 I HN 0.370 nan 8.210 nan 0.000 0.485 210 Y N 5.875 126.257 120.300 0.136 0.000 2.327 210 Y HA 0.440 4.987 4.550 -0.006 0.000 0.336 210 Y C 0.494 176.414 175.900 0.034 0.000 1.035 210 Y CA 0.522 58.699 58.100 0.127 0.000 1.165 210 Y CB 1.127 39.632 38.460 0.074 0.000 1.181 210 Y HN 0.699 nan 8.280 nan 0.000 0.494 211 S N 2.300 117.798 115.700 -0.338 0.000 2.752 211 S HA 0.468 4.935 4.470 -0.006 0.000 0.284 211 S C -1.041 173.412 174.600 -0.245 0.000 1.189 211 S CA -0.435 57.523 58.200 -0.402 0.000 0.835 211 S CB 0.533 63.172 63.200 -0.934 0.000 1.192 211 S HN 0.767 nan 8.310 nan 0.000 0.506 212 T N 0.677 115.090 114.554 -0.235 0.000 2.926 212 T HA 0.489 4.835 4.350 -0.006 0.000 0.307 212 T C -0.857 173.779 174.700 -0.107 0.000 1.059 212 T CA 0.122 61.994 62.100 -0.380 0.000 1.122 212 T CB 0.331 68.769 68.868 -0.717 0.000 0.972 212 T HN 0.574 nan 8.240 nan 0.000 0.545 213 Y N 2.248 122.428 120.300 -0.199 0.000 2.519 213 Y HA 0.465 5.012 4.550 -0.006 0.000 0.336 213 Y C -2.850 173.057 175.900 0.012 0.000 1.089 213 Y CA -2.455 55.624 58.100 -0.035 0.000 1.025 213 Y CB 2.329 40.789 38.460 0.000 0.000 1.318 213 Y HN 0.524 nan 8.280 nan 0.000 0.452 214 P HA 0.251 nan 4.420 nan 0.000 0.278 214 P C -1.096 176.137 177.300 -0.111 0.000 1.238 214 P CA -0.172 62.819 63.100 -0.182 0.000 0.794 214 P CB 0.953 32.510 31.700 -0.237 0.000 0.955 215 T N 1.387 115.910 114.554 -0.052 0.000 2.743 215 T HA 0.227 4.574 4.350 -0.006 0.000 0.292 215 T C 0.290 174.914 174.700 -0.126 0.000 0.972 215 T CA -0.240 61.814 62.100 -0.078 0.000 0.967 215 T CB -0.379 68.450 68.868 -0.066 0.000 0.926 215 T HN 0.411 nan 8.240 nan 0.000 0.459 216 S N 1.380 116.927 115.700 -0.255 0.000 3.614 216 S HA -0.146 4.321 4.470 -0.006 0.000 0.360 216 S C 0.488 174.819 174.600 -0.448 0.000 1.023 216 S CA 1.234 59.047 58.200 -0.646 0.000 1.114 216 S CB -1.347 61.626 63.200 -0.379 0.000 0.907 216 S HN 0.928 nan 8.310 nan 0.000 0.470 217 T N -1.219 113.183 114.554 -0.253 0.000 2.604 217 T HA 0.800 5.146 4.350 -0.006 0.000 0.267 217 T C -1.700 172.754 174.700 -0.410 0.000 0.923 217 T CA -0.493 61.523 62.100 -0.140 0.000 1.077 217 T CB 0.938 69.850 68.868 0.073 0.000 1.392 217 T HN 0.186 nan 8.240 nan 0.000 0.531 218 Y N -0.641 119.745 120.300 0.143 0.000 2.588 218 Y HA 0.772 5.318 4.550 -0.007 0.000 0.343 218 Y C -0.010 175.748 175.900 -0.236 0.000 1.065 218 Y CA -0.851 57.179 58.100 -0.116 0.000 1.038 218 Y CB 2.265 40.517 38.460 -0.346 0.000 1.297 218 Y HN 0.917 nan 8.280 nan 0.000 0.467 219 A N 0.639 123.296 122.820 -0.272 0.000 2.612 219 A HA 0.669 4.985 4.320 -0.006 0.000 0.293 219 A C -1.418 176.116 177.584 -0.083 0.000 1.075 219 A CA -0.725 51.169 52.037 -0.237 0.000 0.680 219 A CB 1.542 20.190 19.000 -0.587 0.000 1.279 219 A HN 0.602 nan 8.150 nan 0.000 0.411 220 S N 0.486 116.214 115.700 0.046 0.000 2.480 220 S HA 0.767 5.233 4.470 -0.006 0.000 0.286 220 S C -0.649 173.924 174.600 -0.045 0.000 1.180 220 S CA -0.350 57.946 58.200 0.160 0.000 1.075 220 S CB -0.220 63.103 63.200 0.204 0.000 0.996 220 S HN 0.603 nan 8.310 nan 0.000 0.487 221 L N 3.089 124.254 121.223 -0.097 0.000 2.350 221 L HA 0.623 4.960 4.340 -0.006 0.000 0.260 221 L C -0.415 176.409 176.870 -0.077 0.000 1.015 221 L CA -0.790 53.902 54.840 -0.247 0.000 0.821 221 L CB 2.577 44.285 42.059 -0.586 0.000 1.370 221 L HN 0.548 nan 8.230 nan 0.000 0.416 222 S N -0.148 115.478 115.700 -0.124 0.000 2.526 222 S HA 0.950 5.417 4.470 -0.006 0.000 0.293 222 S C -0.319 174.072 174.600 -0.347 0.000 1.092 222 S CA -0.467 57.664 58.200 -0.114 0.000 0.980 222 S CB 2.134 65.261 63.200 -0.121 0.000 1.048 222 S HN 0.977 nan 8.310 nan 0.000 0.483 223 G N 0.474 109.137 108.800 -0.228 0.000 2.339 223 G HA2 0.262 4.218 3.960 -0.006 0.000 0.302 223 G HA3 0.262 4.218 3.960 -0.006 0.000 0.302 223 G C 0.381 175.406 174.900 0.208 0.000 1.425 223 G CA -0.008 44.946 45.100 -0.243 0.000 0.899 223 G HN 0.710 nan 8.290 nan 0.000 0.619 224 T N -1.867 112.862 114.554 0.291 0.000 2.929 224 T HA -0.039 4.308 4.350 -0.006 0.000 0.271 224 T C 2.296 177.107 174.700 0.186 0.000 1.085 224 T CA 2.358 64.613 62.100 0.258 0.000 1.125 224 T CB -0.148 68.868 68.868 0.247 0.000 0.874 224 T HN 0.506 nan 8.240 nan 0.000 0.494 225 S N 1.155 116.952 115.700 0.161 0.000 2.419 225 S HA 0.033 4.499 4.470 -0.006 0.000 0.233 225 S C 1.758 176.403 174.600 0.074 0.000 1.016 225 S CA 1.266 59.549 58.200 0.139 0.000 0.974 225 S CB -0.380 62.941 63.200 0.203 0.000 0.786 225 S HN 0.397 nan 8.310 nan 0.000 0.492 226 M N 0.672 120.335 119.600 0.103 0.000 2.394 226 M HA 0.279 4.756 4.480 -0.006 0.000 0.266 226 M C 2.158 178.585 176.300 0.213 0.000 1.098 226 M CA 0.708 56.090 55.300 0.137 0.000 1.149 226 M CB -0.709 32.000 32.600 0.182 0.000 1.369 226 M HN 0.268 nan 8.290 nan 0.000 0.450 227 A N -0.469 122.484 122.820 0.222 0.000 1.898 227 A HA -0.127 4.189 4.320 -0.006 0.000 0.216 227 A C 2.250 179.951 177.584 0.196 0.000 1.181 227 A CA 2.164 54.339 52.037 0.231 0.000 0.620 227 A CB -1.254 17.830 19.000 0.140 0.000 0.819 227 A HN 0.435 nan 8.150 nan 0.000 0.442 228 T N 1.030 115.670 114.554 0.143 0.000 2.597 228 T HA -0.127 4.220 4.350 -0.006 0.000 0.267 228 T C -0.220 174.536 174.700 0.094 0.000 1.053 228 T CA 2.011 64.180 62.100 0.115 0.000 1.165 228 T CB -1.325 67.616 68.868 0.122 0.000 0.863 228 T HN 0.495 nan 8.240 nan 0.000 0.427 229 P HA -0.089 nan 4.420 nan 0.000 0.222 229 P C 0.802 178.084 177.300 -0.030 0.000 1.147 229 P CA 1.391 64.485 63.100 -0.010 0.000 0.790 229 P CB -0.195 31.466 31.700 -0.065 0.000 0.780 230 H N -0.603 118.484 119.070 0.029 0.000 2.321 230 H HA -0.071 4.482 4.556 -0.006 0.000 0.300 230 H C 2.013 177.358 175.328 0.029 0.000 1.087 230 H CA 1.395 57.457 56.048 0.023 0.000 1.319 230 H CB -0.731 29.027 29.762 -0.007 0.000 1.379 230 H HN -0.122 nan 8.280 nan 0.000 0.501 231 V N 0.592 120.596 119.914 0.150 0.000 2.358 231 V HA -0.236 3.881 4.120 -0.006 0.000 0.246 231 V C 2.572 178.718 176.094 0.087 0.000 1.047 231 V CA 1.512 63.867 62.300 0.092 0.000 1.035 231 V CB -0.963 30.899 31.823 0.066 0.000 0.658 231 V HN 0.569 nan 8.190 nan 0.000 0.452 232 A N 0.757 123.627 122.820 0.084 0.000 1.940 232 A HA -0.124 4.193 4.320 -0.006 0.000 0.219 232 A C 2.416 180.045 177.584 0.075 0.000 1.176 232 A CA 2.028 54.111 52.037 0.078 0.000 0.631 232 A CB -1.214 17.829 19.000 0.071 0.000 0.814 232 A HN 0.531 nan 8.150 nan 0.000 0.446 233 G N -0.599 108.245 108.800 0.074 0.000 2.418 233 G HA2 -0.111 3.846 3.960 -0.006 0.000 0.217 233 G HA3 -0.111 3.846 3.960 -0.006 0.000 0.217 233 G C 1.504 176.472 174.900 0.113 0.000 1.158 233 G CA 1.231 46.384 45.100 0.088 0.000 0.771 233 G HN 0.329 nan 8.290 nan 0.000 0.545 234 V N 1.607 121.589 119.914 0.113 0.000 2.343 234 V HA -0.140 3.977 4.120 -0.006 0.000 0.247 234 V C 3.331 179.478 176.094 0.088 0.000 1.051 234 V CA 1.980 64.342 62.300 0.103 0.000 1.036 234 V CB -0.886 30.983 31.823 0.077 0.000 0.654 234 V HN 0.471 nan 8.190 nan 0.000 0.451 235 A N 0.532 123.400 122.820 0.080 0.000 1.978 235 A HA -0.103 4.213 4.320 -0.006 0.000 0.220 235 A C 2.401 180.029 177.584 0.074 0.000 1.170 235 A CA 1.942 54.025 52.037 0.076 0.000 0.636 235 A CB -1.134 17.916 19.000 0.083 0.000 0.810 235 A HN 0.537 nan 8.150 nan 0.000 0.448 236 G N -0.065 108.780 108.800 0.075 0.000 2.418 236 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.217 236 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.217 236 G C 1.541 176.485 174.900 0.073 0.000 1.158 236 G CA 0.991 46.130 45.100 0.066 0.000 0.771 236 G HN 0.441 nan 8.290 nan 0.000 0.545 237 L N -0.080 121.201 121.223 0.098 0.000 2.012 237 L HA -0.083 4.254 4.340 -0.006 0.000 0.210 237 L C 2.946 179.872 176.870 0.094 0.000 1.073 237 L CA 0.800 55.709 54.840 0.115 0.000 0.748 237 L CB -0.561 41.594 42.059 0.160 0.000 0.891 237 L HN 0.184 nan 8.230 nan 0.000 0.431 238 L N -0.265 121.008 121.223 0.085 0.000 2.046 238 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 238 L C 2.905 179.812 176.870 0.062 0.000 1.077 238 L CA 1.177 56.062 54.840 0.075 0.000 0.747 238 L CB -0.763 41.338 42.059 0.070 0.000 0.896 238 L HN 0.242 nan 8.230 nan 0.000 0.432 239 A N 0.099 122.951 122.820 0.054 0.000 1.933 239 A HA -0.218 4.098 4.320 -0.006 0.000 0.218 239 A C 2.484 180.089 177.584 0.035 0.000 1.175 239 A CA 1.896 53.955 52.037 0.037 0.000 0.628 239 A CB -0.704 18.315 19.000 0.032 0.000 0.814 239 A HN 0.527 nan 8.150 nan 0.000 0.444 240 S N -0.707 115.020 115.700 0.044 0.000 2.507 240 S HA -0.138 4.329 4.470 -0.006 0.000 0.235 240 S C 1.515 176.141 174.600 0.043 0.000 0.988 240 S CA 1.173 59.397 58.200 0.041 0.000 0.944 240 S CB -0.373 62.855 63.200 0.046 0.000 0.762 240 S HN 0.698 nan 8.310 nan 0.000 0.526 241 Q N 0.328 120.157 119.800 0.049 0.000 2.360 241 Q HA 0.301 4.638 4.340 -0.006 0.000 0.202 241 Q C 1.205 177.226 176.000 0.035 0.000 0.915 241 Q CA 0.254 56.086 55.803 0.047 0.000 0.943 241 Q CB 0.180 28.954 28.738 0.059 0.000 1.064 241 Q HN 0.786 nan 8.270 nan 0.000 0.511 242 G N 1.699 110.516 108.800 0.027 0.000 2.132 242 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.234 242 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.234 242 G C -0.111 174.797 174.900 0.015 0.000 0.989 242 G CA -0.290 44.819 45.100 0.016 0.000 0.676 242 G HN 0.198 nan 8.290 nan 0.000 0.522 243 R N 0.860 121.375 120.500 0.025 0.000 2.539 243 R HA 0.508 4.845 4.340 -0.006 0.000 0.275 243 R C 1.292 177.596 176.300 0.007 0.000 1.077 243 R CA 0.369 56.487 56.100 0.030 0.000 1.097 243 R CB 0.731 31.064 30.300 0.056 0.000 1.018 243 R HN 0.518 nan 8.270 nan 0.000 0.483 244 S N 1.094 116.793 115.700 -0.002 0.000 2.624 244 S HA 0.179 4.645 4.470 -0.006 0.000 0.263 244 S C 1.308 175.875 174.600 -0.055 0.000 1.287 244 S CA -0.276 57.897 58.200 -0.045 0.000 0.990 244 S CB 1.484 64.655 63.200 -0.048 0.000 0.950 244 S HN 0.692 nan 8.310 nan 0.000 0.561 245 A N 1.672 124.397 122.820 -0.157 0.000 1.908 245 A HA -0.082 4.234 4.320 -0.006 0.000 0.218 245 A C 2.494 180.048 177.584 -0.050 0.000 1.181 245 A CA 2.205 54.109 52.037 -0.220 0.000 0.627 245 A CB -1.776 16.843 19.000 -0.634 0.000 0.818 245 A HN 1.342 nan 8.150 nan 0.000 0.445 246 S N 0.100 115.777 115.700 -0.037 0.000 2.383 246 S HA -0.199 4.268 4.470 -0.006 0.000 0.227 246 S C 1.875 176.585 174.600 0.182 0.000 1.026 246 S CA 1.256 59.589 58.200 0.222 0.000 0.981 246 S CB -0.750 62.564 63.200 0.190 0.000 0.818 246 S HN 0.703 nan 8.310 nan 0.000 0.472 247 N N 1.519 120.289 118.700 0.116 0.000 2.188 247 N HA -0.025 4.712 4.740 -0.006 0.000 0.184 247 N C 1.815 177.396 175.510 0.119 0.000 1.018 247 N CA 1.428 54.561 53.050 0.138 0.000 0.858 247 N CB -0.241 38.318 38.487 0.120 0.000 0.989 247 N HN 0.500 nan 8.380 nan 0.000 0.426 248 I N 1.014 121.642 120.570 0.096 0.000 2.179 248 I HA -0.249 3.918 4.170 -0.006 0.000 0.242 248 I C 2.802 178.959 176.117 0.067 0.000 1.088 248 I CA 0.878 62.225 61.300 0.079 0.000 1.357 248 I CB -0.288 37.760 38.000 0.081 0.000 1.051 248 I HN 0.171 nan 8.210 nan 0.000 0.409 249 R N 1.215 121.797 120.500 0.137 0.000 2.073 249 R HA -0.191 4.146 4.340 -0.006 0.000 0.234 249 R C 2.380 178.682 176.300 0.004 0.000 1.134 249 R CA 1.698 57.865 56.100 0.111 0.000 0.952 249 R CB -0.283 30.139 30.300 0.204 0.000 0.850 249 R HN 0.356 nan 8.270 nan 0.000 0.433 250 A N 0.643 123.465 122.820 0.002 0.000 1.902 250 A HA -0.105 4.211 4.320 -0.006 0.000 0.217 250 A C 2.358 179.664 177.584 -0.464 0.000 1.181 250 A CA 1.686 53.654 52.037 -0.114 0.000 0.623 250 A CB -0.791 18.238 19.000 0.048 0.000 0.818 250 A HN 0.558 nan 8.150 nan 0.000 0.443 251 A N -0.079 122.459 122.820 -0.470 0.000 1.902 251 A HA -0.081 4.235 4.320 -0.006 0.000 0.217 251 A C 2.123 179.475 177.584 -0.387 0.000 1.181 251 A CA 1.541 53.159 52.037 -0.699 0.000 0.623 251 A CB -0.590 18.289 19.000 -0.201 0.000 0.818 251 A HN 0.501 nan 8.150 nan 0.000 0.443 252 I N -0.525 119.930 120.570 -0.190 0.000 2.179 252 I HA -0.253 3.913 4.170 -0.006 0.000 0.242 252 I C 2.539 178.581 176.117 -0.124 0.000 1.088 252 I CA 1.709 62.943 61.300 -0.111 0.000 1.357 252 I CB -0.401 37.575 38.000 -0.041 0.000 1.051 252 I HN 0.415 nan 8.210 nan 0.000 0.409 253 E N 0.568 120.691 120.200 -0.128 0.000 2.107 253 E HA -0.141 4.206 4.350 -0.006 0.000 0.191 253 E C 1.572 178.110 176.600 -0.104 0.000 0.982 253 E CA 0.843 57.188 56.400 -0.092 0.000 0.809 253 E CB -0.092 29.572 29.700 -0.060 0.000 0.756 253 E HN 0.446 nan 8.360 nan 0.000 0.459 254 N N 0.241 118.829 118.700 -0.187 0.000 2.463 254 N HA -0.060 4.677 4.740 -0.006 0.000 0.181 254 N C 1.345 176.801 175.510 -0.089 0.000 1.078 254 N CA 1.146 54.116 53.050 -0.134 0.000 0.902 254 N CB 0.303 38.703 38.487 -0.143 0.000 0.970 254 N HN 0.213 nan 8.380 nan 0.000 0.451 255 T N -3.419 111.060 114.554 -0.126 0.000 3.044 255 T HA 0.485 4.831 4.350 -0.006 0.000 0.260 255 T C 0.638 175.313 174.700 -0.041 0.000 1.019 255 T CA -0.525 61.543 62.100 -0.054 0.000 0.921 255 T CB 0.170 69.005 68.868 -0.054 0.000 1.053 255 T HN 0.082 nan 8.240 nan 0.000 0.533 256 A N 1.737 124.528 122.820 -0.049 0.000 2.483 256 A HA 0.375 4.691 4.320 -0.006 0.000 0.238 256 A C 0.068 177.638 177.584 -0.022 0.000 1.070 256 A CA -0.300 51.709 52.037 -0.046 0.000 0.770 256 A CB -0.044 18.922 19.000 -0.057 0.000 1.008 256 A HN 0.437 nan 8.150 nan 0.000 0.497 257 D N 1.668 122.051 120.400 -0.028 0.000 2.389 257 D HA 0.134 4.770 4.640 -0.006 0.000 0.247 257 D C -0.007 176.305 176.300 0.021 0.000 1.128 257 D CA 0.241 54.238 54.000 -0.006 0.000 0.884 257 D CB 0.831 41.622 40.800 -0.014 0.000 1.194 257 D HN 0.260 nan 8.370 nan 0.000 0.441 258 K N 3.197 123.620 120.400 0.038 0.000 2.502 258 K HA 0.181 4.498 4.320 -0.006 0.000 0.244 258 K C 0.495 177.144 176.600 0.082 0.000 1.249 258 K CA -0.257 56.071 56.287 0.069 0.000 1.193 258 K CB -0.774 31.752 32.500 0.043 0.000 1.674 258 K HN 0.490 nan 8.250 nan 0.000 0.302 259 I N -2.342 118.303 120.570 0.126 0.000 2.882 259 I HA 0.112 4.278 4.170 -0.006 0.000 0.286 259 I C 0.791 177.004 176.117 0.160 0.000 1.139 259 I CA -0.452 60.931 61.300 0.138 0.000 1.379 259 I CB 0.750 38.839 38.000 0.149 0.000 1.410 259 I HN 0.035 nan 8.210 nan 0.000 0.594 260 S N 2.848 118.607 115.700 0.098 0.000 2.552 260 S HA 0.379 4.846 4.470 -0.006 0.000 0.289 260 S C 0.999 175.591 174.600 -0.013 0.000 1.304 260 S CA 0.718 58.926 58.200 0.014 0.000 1.063 260 S CB -0.233 62.966 63.200 -0.002 0.000 0.848 260 S HN 1.435 nan 8.310 nan 0.000 0.499 261 G N 3.179 111.804 108.800 -0.292 0.000 2.259 261 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.217 261 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.217 261 G C 0.243 174.630 174.900 -0.856 0.000 1.001 261 G CA 0.048 44.654 45.100 -0.824 0.000 0.627 261 G HN 0.909 nan 8.290 nan 0.000 0.501 262 T N 1.148 115.523 114.554 -0.298 0.000 2.902 262 T HA 0.454 4.801 4.350 -0.006 0.000 0.301 262 T C 1.620 176.180 174.700 -0.234 0.000 1.012 262 T CA 1.901 63.913 62.100 -0.146 0.000 1.151 262 T CB 1.001 69.983 68.868 0.189 0.000 0.946 262 T HN 1.978 nan 8.240 nan 0.000 0.542 263 G N 2.711 111.384 108.800 -0.212 0.000 2.234 263 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.235 263 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.235 263 G C 0.866 175.635 174.900 -0.217 0.000 0.997 263 G CA 0.483 45.487 45.100 -0.159 0.000 0.623 263 G HN 0.718 nan 8.290 nan 0.000 0.514 264 T N -1.050 113.270 114.554 -0.391 0.000 3.174 264 T HA 0.260 4.607 4.350 -0.006 0.000 0.252 264 T C 1.679 176.221 174.700 -0.265 0.000 0.984 264 T CA 1.203 63.091 62.100 -0.354 0.000 1.113 264 T CB 0.039 68.581 68.868 -0.544 0.000 1.088 264 T HN 0.183 nan 8.240 nan 0.000 0.442 265 Y N 0.513 120.422 120.300 -0.650 0.000 2.490 265 Y HA 0.309 4.855 4.550 -0.006 0.000 0.285 265 Y C 0.293 175.897 175.900 -0.494 0.000 1.117 265 Y CA -1.242 56.424 58.100 -0.723 0.000 1.262 265 Y CB -0.171 37.463 38.460 -1.376 0.000 1.043 265 Y HN 0.437 nan 8.280 nan 0.000 0.553 266 W N -3.862 117.469 121.300 0.052 0.000 3.153 266 W HA 0.713 5.370 4.660 -0.004 0.000 0.316 266 W C 0.241 176.734 176.519 -0.044 0.000 1.255 266 W CA -1.353 55.968 57.345 -0.040 0.000 1.192 266 W CB 0.632 30.071 29.460 -0.034 0.000 1.400 266 W HN -0.265 nan 8.180 nan 0.000 0.568 267 A N 0.985 123.918 122.820 0.187 0.000 1.898 267 A HA 0.004 4.321 4.320 -0.006 0.000 0.214 267 A C 1.714 179.383 177.584 0.141 0.000 1.183 267 A CA 1.309 53.410 52.037 0.106 0.000 0.622 267 A CB -0.256 18.781 19.000 0.062 0.000 0.824 267 A HN 0.485 nan 8.150 nan 0.000 0.444 268 K N -1.727 118.779 120.400 0.177 0.000 2.287 268 K HA 0.360 4.677 4.320 -0.006 0.000 0.199 268 K C 0.983 177.660 176.600 0.128 0.000 1.061 268 K CA 1.026 57.379 56.287 0.110 0.000 0.976 268 K CB 0.348 32.871 32.500 0.038 0.000 0.898 268 K HN 0.626 nan 8.250 nan 0.000 0.492 269 G N 0.850 109.741 108.800 0.152 0.000 2.325 269 G HA2 -0.045 3.912 3.960 -0.006 0.000 0.285 269 G HA3 -0.045 3.912 3.960 -0.006 0.000 0.285 269 G C -1.661 173.054 174.900 -0.309 0.000 1.303 269 G CA -0.899 44.219 45.100 0.030 0.000 0.970 269 G HN 0.008 nan 8.290 nan 0.000 0.490 270 R N 0.339 120.680 120.500 -0.266 0.000 2.265 270 R HA 0.547 4.884 4.340 -0.006 0.000 0.319 270 R C 0.500 176.691 176.300 -0.182 0.000 1.006 270 R CA -0.346 55.560 56.100 -0.324 0.000 0.880 270 R CB 1.047 31.181 30.300 -0.278 0.000 1.077 270 R HN 0.543 nan 8.270 nan 0.000 0.454 271 V N 4.455 124.267 119.914 -0.171 0.000 2.814 271 V HA -0.082 4.035 4.120 -0.006 0.000 0.307 271 V C 0.796 176.845 176.094 -0.075 0.000 1.089 271 V CA 0.439 62.679 62.300 -0.101 0.000 1.212 271 V CB 0.325 32.103 31.823 -0.074 0.000 0.912 271 V HN 0.676 nan 8.190 nan 0.000 0.497 272 N N 2.451 121.123 118.700 -0.046 0.000 2.540 272 N HA 0.412 5.149 4.740 -0.006 0.000 0.275 272 N C 0.452 175.965 175.510 0.004 0.000 1.053 272 N CA 0.145 53.183 53.050 -0.019 0.000 0.876 272 N CB 2.020 40.502 38.487 -0.008 0.000 1.284 272 N HN 0.662 nan 8.380 nan 0.000 0.518 273 A N 3.564 126.391 122.820 0.013 0.000 1.933 273 A HA -0.181 4.136 4.320 -0.006 0.000 0.218 273 A C 1.615 179.251 177.584 0.087 0.000 1.175 273 A CA 1.069 53.129 52.037 0.037 0.000 0.628 273 A CB -0.684 18.323 19.000 0.013 0.000 0.814 273 A HN 0.750 nan 8.150 nan 0.000 0.444 274 Y N 0.917 121.179 120.300 -0.065 0.000 2.163 274 Y HA -0.142 4.404 4.550 -0.007 0.000 0.288 274 Y C 2.174 178.069 175.900 -0.008 0.000 1.136 274 Y CA 1.962 60.033 58.100 -0.048 0.000 1.147 274 Y CB -0.309 38.109 38.460 -0.071 0.000 0.987 274 Y HN 0.288 nan 8.280 nan 0.000 0.509 275 K N -0.299 120.067 120.400 -0.057 0.000 2.097 275 K HA -0.103 4.213 4.320 -0.006 0.000 0.205 275 K C 2.336 178.912 176.600 -0.040 0.000 1.050 275 K CA 1.024 57.241 56.287 -0.116 0.000 0.938 275 K CB -0.365 32.105 32.500 -0.050 0.000 0.718 275 K HN 0.341 nan 8.250 nan 0.000 0.442 276 A N 1.607 124.422 122.820 -0.008 0.000 1.877 276 A HA -0.142 4.175 4.320 -0.006 0.000 0.216 276 A C 2.371 179.990 177.584 0.058 0.000 1.186 276 A CA 1.921 53.963 52.037 0.008 0.000 0.620 276 A CB -0.876 18.119 19.000 -0.007 0.000 0.822 276 A HN 0.220 nan 8.150 nan 0.000 0.443 277 V N -2.664 117.281 119.914 0.053 0.000 3.141 277 V HA -0.154 3.962 4.120 -0.006 0.000 0.265 277 V C 1.633 177.757 176.094 0.049 0.000 1.126 277 V CA 1.993 64.336 62.300 0.073 0.000 1.141 277 V CB -0.929 30.954 31.823 0.100 0.000 0.743 277 V HN 0.626 nan 8.190 nan 0.000 0.492 278 Q N -1.261 118.540 119.800 0.001 0.000 2.392 278 Q HA 0.187 4.524 4.340 -0.006 0.000 0.203 278 Q C 0.752 176.774 176.000 0.037 0.000 0.917 278 Q CA -0.209 55.577 55.803 -0.030 0.000 0.939 278 Q CB 0.136 28.782 28.738 -0.153 0.000 1.063 278 Q HN 0.754 nan 8.270 nan 0.000 0.516 279 Y N 0.000 120.273 120.300 -0.045 0.000 2.660 279 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 279 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 279 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 279 Y HN 0.000 nan 8.280 nan 0.000 0.758