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 1tqb_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVVMSQTPLT LSVTIGQPAS IScKSSQSDK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSRLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGIYFcWQ GSHFPQTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.019 54.000 0.032 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 V N 1.914 121.854 119.914 0.044 0.000 2.557 2 V HA 0.089 4.210 4.120 0.002 0.000 0.301 2 V C 0.579 176.706 176.094 0.055 0.000 1.026 2 V CA 0.047 62.382 62.300 0.059 0.000 1.137 2 V CB 0.648 32.540 31.823 0.115 0.000 0.917 2 V HN 0.320 nan 8.190 nan 0.000 0.484 3 V N 7.037 126.985 119.914 0.056 0.000 2.394 3 V HA 0.383 4.504 4.120 0.002 0.000 0.282 3 V C 0.259 176.395 176.094 0.071 0.000 1.031 3 V CA -0.636 61.698 62.300 0.055 0.000 0.881 3 V CB 1.578 33.430 31.823 0.049 0.000 0.982 3 V HN 0.732 nan 8.190 nan 0.000 0.451 4 M N 3.718 123.360 119.600 0.070 0.000 2.063 4 M HA 0.349 4.830 4.480 0.002 0.000 0.348 4 M C -0.002 176.357 176.300 0.098 0.000 1.180 4 M CA 0.059 55.409 55.300 0.084 0.000 1.059 4 M CB 0.888 33.528 32.600 0.066 0.000 1.544 4 M HN 0.519 nan 8.290 nan 0.000 0.447 5 S N 3.543 119.311 115.700 0.112 0.000 2.415 5 S HA 0.332 4.803 4.470 0.002 0.000 0.313 5 S C -0.045 174.643 174.600 0.146 0.000 1.067 5 S CA -0.564 57.703 58.200 0.113 0.000 1.099 5 S CB 0.691 63.950 63.200 0.098 0.000 0.991 5 S HN 0.585 nan 8.310 nan 0.000 0.491 6 Q N 2.584 122.479 119.800 0.158 0.000 2.257 6 Q HA 0.538 4.879 4.340 0.002 0.000 0.255 6 Q C -0.496 175.607 176.000 0.172 0.000 0.920 6 Q CA -0.403 55.526 55.803 0.209 0.000 0.927 6 Q CB 0.883 29.776 28.738 0.258 0.000 1.229 6 Q HN 0.718 nan 8.270 nan 0.000 0.433 7 T N 1.248 115.906 114.554 0.172 0.000 2.923 7 T HA 0.665 5.016 4.350 0.002 0.000 0.311 7 T C -2.852 171.918 174.700 0.116 0.000 1.183 7 T CA -1.626 60.550 62.100 0.126 0.000 1.020 7 T CB 1.918 70.844 68.868 0.096 0.000 1.165 7 T HN 0.408 nan 8.240 nan 0.000 0.482 8 P HA 0.349 nan 4.420 nan 0.000 0.280 8 P C 0.901 178.258 177.300 0.096 0.000 1.272 8 P CA -0.810 62.337 63.100 0.079 0.000 0.819 8 P CB 1.020 32.753 31.700 0.056 0.000 1.122 9 L N -0.365 120.907 121.223 0.081 0.000 2.079 9 L HA -0.029 4.312 4.340 0.002 0.000 0.210 9 L C 1.473 178.398 176.870 0.093 0.000 1.081 9 L CA 2.176 57.066 54.840 0.084 0.000 0.752 9 L CB -1.689 40.404 42.059 0.057 0.000 0.896 9 L HN 0.596 nan 8.230 nan 0.000 0.433 10 T N -2.809 111.792 114.554 0.078 0.000 2.909 10 T HA 0.651 5.002 4.350 0.002 0.000 0.299 10 T C -0.749 173.997 174.700 0.075 0.000 1.073 10 T CA -0.595 61.555 62.100 0.085 0.000 0.999 10 T CB 2.642 71.549 68.868 0.066 0.000 1.098 10 T HN -0.038 nan 8.240 nan 0.000 0.477 11 L N 1.376 122.651 121.223 0.087 0.000 2.401 11 L HA 0.754 5.095 4.340 0.002 0.000 0.266 11 L C -0.620 176.300 176.870 0.083 0.000 0.991 11 L CA -0.810 54.070 54.840 0.067 0.000 0.818 11 L CB 2.435 44.522 42.059 0.047 0.000 1.321 11 L HN 0.886 nan 8.230 nan 0.000 0.413 12 S N 2.662 118.404 115.700 0.071 0.000 2.774 12 S HA 0.723 5.194 4.470 0.002 0.000 0.297 12 S C -1.119 173.523 174.600 0.070 0.000 1.143 12 S CA -0.461 57.796 58.200 0.095 0.000 1.090 12 S CB 0.895 64.157 63.200 0.103 0.000 1.019 12 S HN 0.274 nan 8.310 nan 0.000 0.482 13 V N 3.348 123.298 119.914 0.062 0.000 2.914 13 V HA 0.605 4.726 4.120 0.002 0.000 0.314 13 V C 0.299 176.411 176.094 0.030 0.000 1.084 13 V CA -0.964 61.354 62.300 0.030 0.000 0.963 13 V CB 1.963 33.784 31.823 -0.004 0.000 1.025 13 V HN 0.736 nan 8.190 nan 0.000 0.432 14 T N 3.549 118.113 114.554 0.015 0.000 2.869 14 T HA 0.508 4.859 4.350 0.002 0.000 0.295 14 T C 0.303 174.997 174.700 -0.010 0.000 0.987 14 T CA -0.125 61.979 62.100 0.007 0.000 1.109 14 T CB 0.568 69.439 68.868 0.006 0.000 0.932 14 T HN 0.438 nan 8.240 nan 0.000 0.518 15 I N 2.642 123.204 120.570 -0.014 0.000 2.906 15 I HA 0.105 4.276 4.170 0.002 0.000 0.302 15 I C 1.589 177.691 176.117 -0.026 0.000 1.220 15 I CA 1.204 62.492 61.300 -0.021 0.000 1.441 15 I CB 0.008 37.996 38.000 -0.021 0.000 1.336 15 I HN 1.044 nan 8.210 nan 0.000 0.565 16 G N 3.855 112.634 108.800 -0.035 0.000 2.258 16 G HA2 -0.183 3.778 3.960 0.002 0.000 0.233 16 G HA3 -0.183 3.778 3.960 0.002 0.000 0.233 16 G C 0.305 175.176 174.900 -0.048 0.000 1.006 16 G CA -0.494 44.583 45.100 -0.039 0.000 0.620 16 G HN 0.514 nan 8.290 nan 0.000 0.511 17 Q N 1.219 120.991 119.800 -0.048 0.000 2.249 17 Q HA 0.522 4.863 4.340 0.002 0.000 0.226 17 Q C -2.260 173.692 176.000 -0.081 0.000 0.983 17 Q CA -1.525 54.246 55.803 -0.053 0.000 0.930 17 Q CB 1.242 29.958 28.738 -0.037 0.000 1.193 17 Q HN 0.393 nan 8.270 nan 0.000 0.508 18 P HA 0.404 nan 4.420 nan 0.000 0.284 18 P C -1.603 175.624 177.300 -0.121 0.000 1.258 18 P CA -0.444 62.586 63.100 -0.117 0.000 0.824 18 P CB 1.283 32.924 31.700 -0.099 0.000 1.038 19 A N 1.286 124.004 122.820 -0.170 0.000 2.374 19 A HA 0.601 4.922 4.320 0.002 0.000 0.305 19 A C -0.574 176.891 177.584 -0.198 0.000 1.053 19 A CA -0.639 51.297 52.037 -0.169 0.000 0.726 19 A CB 1.224 20.103 19.000 -0.202 0.000 1.229 19 A HN 0.443 nan 8.150 nan 0.000 0.431 20 S N 2.246 117.856 115.700 -0.150 0.000 2.561 20 S HA 0.745 5.216 4.470 0.002 0.000 0.303 20 S C -0.924 173.602 174.600 -0.124 0.000 1.110 20 S CA -0.459 57.653 58.200 -0.147 0.000 1.034 20 S CB 0.250 63.394 63.200 -0.093 0.000 1.010 20 S HN 0.543 nan 8.310 nan 0.000 0.482 21 I N 3.327 123.795 120.570 -0.169 0.000 2.465 21 I HA 0.410 4.581 4.170 0.002 0.000 0.291 21 I C -0.049 176.079 176.117 0.019 0.000 1.014 21 I CA -0.603 60.644 61.300 -0.089 0.000 1.093 21 I CB 2.166 40.062 38.000 -0.173 0.000 1.267 21 I HN 0.565 nan 8.210 nan 0.000 0.431 22 S N 5.120 120.907 115.700 0.145 0.000 2.537 22 S HA 0.600 5.071 4.470 0.002 0.000 0.301 22 S C -1.083 173.729 174.600 0.354 0.000 1.092 22 S CA -0.417 57.923 58.200 0.233 0.000 1.048 22 S CB 1.525 64.812 63.200 0.144 0.000 1.053 22 S HN 0.773 nan 8.310 nan 0.000 0.501 23 c N 5.535 124.387 118.600 0.419 0.000 2.522 23 c HA 0.630 5.201 4.570 0.002 0.000 0.344 23 c C -1.291 173.000 174.090 0.334 0.000 1.104 23 c CA -0.624 55.924 56.329 0.364 0.000 1.317 23 c CB -0.253 42.467 42.510 0.351 0.000 1.896 23 c HN 0.983 nan 8.230 nan 0.000 0.443 24 K N 4.221 124.764 120.400 0.238 0.000 2.323 24 K HA 0.589 4.910 4.320 0.002 0.000 0.259 24 K C -0.081 176.633 176.600 0.191 0.000 0.947 24 K CA -0.103 56.311 56.287 0.212 0.000 0.819 24 K CB 1.982 34.561 32.500 0.132 0.000 1.109 24 K HN 0.788 nan 8.250 nan 0.000 0.429 25 S N 0.120 115.958 115.700 0.229 0.000 2.616 25 S HA 0.092 4.564 4.470 0.002 0.000 0.277 25 S C 1.130 175.808 174.600 0.130 0.000 1.234 25 S CA -0.679 57.627 58.200 0.176 0.000 1.028 25 S CB 1.587 64.914 63.200 0.213 0.000 0.988 25 S HN 0.638 nan 8.310 nan 0.000 0.522 26 S N 1.051 116.809 115.700 0.096 0.000 2.481 26 S HA 0.039 4.510 4.470 0.002 0.000 0.231 26 S C 0.412 175.048 174.600 0.060 0.000 0.996 26 S CA 0.154 58.395 58.200 0.067 0.000 0.942 26 S CB -0.538 62.692 63.200 0.050 0.000 0.768 26 S HN 0.815 nan 8.310 nan 0.000 0.520 27 Q N 0.226 120.074 119.800 0.079 0.000 2.416 27 Q HA 0.525 4.866 4.340 0.002 0.000 0.281 27 Q C -0.032 176.048 176.000 0.132 0.000 1.067 27 Q CA -0.519 55.321 55.803 0.061 0.000 0.809 27 Q CB 2.052 30.780 28.738 -0.016 0.000 1.418 27 Q HN 0.190 nan 8.270 nan 0.000 0.411 28 S N 0.176 115.951 115.700 0.126 0.000 2.782 28 S HA -0.138 4.333 4.470 0.002 0.000 0.237 28 S C 0.458 175.262 174.600 0.340 0.000 1.491 28 S CA 1.639 59.957 58.200 0.196 0.000 1.304 28 S CB 0.041 63.327 63.200 0.142 0.000 0.598 28 S HN 0.848 nan 8.310 nan 0.000 0.401 29 D N -0.783 119.651 120.400 0.056 0.000 3.194 29 D HA 0.166 4.807 4.640 0.002 0.000 0.290 29 D C -0.154 176.206 176.300 0.100 0.000 1.280 29 D CA 0.101 54.141 54.000 0.066 0.000 1.058 29 D CB -0.005 40.908 40.800 0.188 0.000 1.241 29 D HN 0.509 nan 8.370 nan 0.000 0.421 30 K N -0.061 120.294 120.400 -0.074 0.000 2.355 30 K HA -0.173 4.148 4.320 0.002 0.000 0.431 30 K C -0.773 175.666 176.600 -0.268 0.000 1.858 30 K CA 0.950 57.085 56.287 -0.254 0.000 1.425 30 K CB -0.088 32.094 32.500 -0.529 0.000 1.203 30 K HN 0.174 nan 8.250 nan 0.000 0.676 31 T N 2.407 116.754 114.554 -0.345 0.000 2.912 31 T HA 0.289 4.640 4.350 0.002 0.000 0.326 31 T C -1.074 173.439 174.700 -0.311 0.000 1.080 31 T CA -0.513 61.468 62.100 -0.198 0.000 1.000 31 T CB 0.040 68.894 68.868 -0.025 0.000 1.008 31 T HN 0.291 nan 8.240 nan 0.000 0.473 32 Y N 3.587 123.778 120.300 -0.181 0.000 2.636 32 Y HA 0.341 4.891 4.550 0.001 0.000 0.334 32 Y C 0.342 176.046 175.900 -0.327 0.000 1.286 32 Y CA -0.946 57.018 58.100 -0.226 0.000 1.688 32 Y CB 0.135 38.453 38.460 -0.236 0.000 1.662 32 Y HN 0.352 nan 8.280 nan 0.000 0.465 33 L N 4.540 125.602 121.223 -0.269 0.000 2.305 33 L HA 0.519 4.860 4.340 0.002 0.000 0.284 33 L C -1.186 175.473 176.870 -0.352 0.000 1.013 33 L CA -0.229 54.338 54.840 -0.454 0.000 0.819 33 L CB 0.997 42.588 42.059 -0.781 0.000 1.227 33 L HN 0.548 nan 8.230 nan 0.000 0.417 34 N N 4.421 122.897 118.700 -0.374 0.000 2.370 34 N HA 0.396 5.137 4.740 0.002 0.000 0.303 34 N C -1.626 173.693 175.510 -0.318 0.000 1.103 34 N CA -0.293 52.620 53.050 -0.230 0.000 0.848 34 N CB 1.803 40.171 38.487 -0.198 0.000 1.235 34 N HN 0.546 nan 8.380 nan 0.000 0.496 35 W N 1.518 122.829 121.300 0.018 0.000 2.600 35 W HA 0.511 5.171 4.660 0.001 0.000 0.325 35 W C -0.641 175.837 176.519 -0.069 0.000 1.034 35 W CA -0.560 56.794 57.345 0.014 0.000 1.226 35 W CB 1.115 30.618 29.460 0.072 0.000 1.379 35 W HN 0.203 nan 8.180 nan 0.000 0.466 36 L N 3.841 125.054 121.223 -0.017 0.000 2.301 36 L HA 0.619 4.960 4.340 0.002 0.000 0.264 36 L C -0.758 175.920 176.870 -0.321 0.000 1.016 36 L CA -1.100 53.578 54.840 -0.270 0.000 0.821 36 L CB 1.592 43.292 42.059 -0.598 0.000 1.346 36 L HN 0.295 nan 8.230 nan 0.000 0.429 37 L N 1.896 122.941 121.223 -0.296 0.000 2.409 37 L HA 0.509 4.850 4.340 0.002 0.000 0.272 37 L C -1.284 175.461 176.870 -0.209 0.000 0.980 37 L CA -0.350 54.235 54.840 -0.425 0.000 0.826 37 L CB 1.856 43.638 42.059 -0.461 0.000 1.268 37 L HN 0.790 nan 8.230 nan 0.000 0.407 38 Q N 5.710 125.440 119.800 -0.118 0.000 2.456 38 Q HA 0.383 4.724 4.340 0.002 0.000 0.252 38 Q C -0.795 175.189 176.000 -0.027 0.000 1.042 38 Q CA -0.639 55.173 55.803 0.016 0.000 0.766 38 Q CB 1.043 29.888 28.738 0.179 0.000 1.196 38 Q HN 0.638 nan 8.270 nan 0.000 0.504 39 R N 3.097 123.572 120.500 -0.042 0.000 2.738 39 R HA 0.223 4.564 4.340 0.002 0.000 0.268 39 R C -2.256 174.040 176.300 -0.006 0.000 1.062 39 R CA -1.569 54.513 56.100 -0.030 0.000 1.158 39 R CB -0.051 30.232 30.300 -0.028 0.000 1.046 39 R HN 0.489 nan 8.270 nan 0.000 0.493 40 P HA -0.078 nan 4.420 nan 0.000 0.261 40 P C 0.419 177.719 177.300 -0.000 0.000 1.183 40 P CA 1.198 64.300 63.100 0.003 0.000 0.761 40 P CB 0.374 32.071 31.700 -0.006 0.000 0.785 41 G N 1.497 110.299 108.800 0.004 0.000 2.189 41 G HA2 -0.229 3.732 3.960 0.002 0.000 0.267 41 G HA3 -0.229 3.732 3.960 0.002 0.000 0.267 41 G C 0.149 175.048 174.900 -0.000 0.000 0.975 41 G CA -0.102 44.998 45.100 0.001 0.000 0.644 41 G HN 0.540 nan 8.290 nan 0.000 0.537 42 Q N -0.162 119.639 119.800 0.002 0.000 2.306 42 Q HA 0.679 5.020 4.340 0.002 0.000 0.269 42 Q C -0.168 175.840 176.000 0.014 0.000 1.053 42 Q CA -0.539 55.266 55.803 0.004 0.000 0.879 42 Q CB 1.641 30.378 28.738 -0.001 0.000 1.344 42 Q HN 0.158 nan 8.270 nan 0.000 0.464 43 S N 1.415 117.126 115.700 0.019 0.000 2.586 43 S HA 0.424 4.895 4.470 0.002 0.000 0.274 43 S C -2.200 172.435 174.600 0.057 0.000 1.281 43 S CA -0.964 57.257 58.200 0.035 0.000 1.035 43 S CB 0.637 63.856 63.200 0.032 0.000 0.962 43 S HN 0.296 nan 8.310 nan 0.000 0.512 44 P HA 0.057 nan 4.420 nan 0.000 0.267 44 P C -0.694 176.652 177.300 0.078 0.000 1.195 44 P CA 0.125 63.311 63.100 0.142 0.000 0.773 44 P CB 0.380 32.279 31.700 0.333 0.000 0.837 45 K N 2.120 122.529 120.400 0.015 0.000 2.535 45 K HA 0.279 4.600 4.320 0.002 0.000 0.250 45 K C -0.657 175.929 176.600 -0.023 0.000 0.948 45 K CA -0.787 55.500 56.287 0.001 0.000 0.796 45 K CB 1.803 34.288 32.500 -0.026 0.000 1.216 45 K HN 0.353 nan 8.250 nan 0.000 0.432 46 R N 4.589 125.096 120.500 0.011 0.000 2.438 46 R HA 0.199 4.540 4.340 0.002 0.000 0.287 46 R C 0.508 176.816 176.300 0.013 0.000 1.077 46 R CA 0.065 56.178 56.100 0.022 0.000 1.034 46 R CB 0.533 30.856 30.300 0.038 0.000 0.993 46 R HN 0.654 nan 8.270 nan 0.000 0.459 47 L N 4.428 125.674 121.223 0.038 0.000 2.577 47 L HA 0.335 4.676 4.340 0.002 0.000 0.225 47 L C 0.318 177.243 176.870 0.091 0.000 1.053 47 L CA 0.245 55.081 54.840 -0.006 0.000 0.866 47 L CB 0.456 42.445 42.059 -0.116 0.000 1.132 47 L HN 0.558 nan 8.230 nan 0.000 0.486 48 I N -0.300 120.385 120.570 0.191 0.000 2.607 48 I HA 0.252 4.423 4.170 0.002 0.000 0.290 48 I C -1.340 174.912 176.117 0.225 0.000 1.129 48 I CA -0.848 60.580 61.300 0.215 0.000 1.042 48 I CB 2.441 40.606 38.000 0.275 0.000 1.242 48 I HN -0.084 nan 8.210 nan 0.000 0.421 49 Y N 3.810 124.126 120.300 0.027 0.000 2.602 49 Y HA 0.748 5.299 4.550 0.001 0.000 0.342 49 Y C 0.210 176.083 175.900 -0.045 0.000 1.029 49 Y CA -1.922 56.155 58.100 -0.038 0.000 1.080 49 Y CB 0.918 39.344 38.460 -0.057 0.000 1.284 49 Y HN 0.462 nan 8.280 nan 0.000 0.485 50 L N 2.040 123.218 121.223 -0.076 0.000 3.660 50 L HA -0.384 3.957 4.340 0.002 0.000 0.440 50 L C 0.619 177.386 176.870 -0.171 0.000 1.262 50 L CA 0.639 55.359 54.840 -0.200 0.000 0.837 50 L CB -1.810 40.103 42.059 -0.243 0.000 1.689 50 L HN 0.906 nan 8.230 nan 0.000 0.890 51 V N -3.019 116.837 119.914 -0.097 0.000 0.456 51 V HA -0.465 3.656 4.120 0.002 0.000 0.092 51 V C 1.333 177.492 176.094 0.108 0.000 2.503 51 V CA 2.578 64.905 62.300 0.044 0.000 3.694 51 V CB -1.238 30.655 31.823 0.117 0.000 0.970 51 V HN 0.933 nan 8.190 nan 0.000 1.019 52 S N -1.306 114.383 115.700 -0.018 0.000 2.960 52 S HA 0.375 4.846 4.470 0.002 0.000 0.256 52 S C 0.113 174.642 174.600 -0.119 0.000 1.017 52 S CA -0.461 57.729 58.200 -0.017 0.000 1.144 52 S CB 0.386 63.589 63.200 0.003 0.000 1.109 52 S HN 0.678 nan 8.310 nan 0.000 0.638 53 R N 1.541 121.852 120.500 -0.314 0.000 2.254 53 R HA 0.491 4.832 4.340 0.002 0.000 0.318 53 R C -0.650 175.466 176.300 -0.307 0.000 1.031 53 R CA -0.365 55.453 56.100 -0.471 0.000 0.905 53 R CB 0.967 30.583 30.300 -1.141 0.000 1.050 53 R HN 0.346 nan 8.270 nan 0.000 0.456 54 L N 2.525 123.701 121.223 -0.078 0.000 2.371 54 L HA 0.194 4.535 4.340 0.002 0.000 0.272 54 L C 0.635 177.609 176.870 0.172 0.000 1.124 54 L CA -0.297 54.573 54.840 0.049 0.000 0.816 54 L CB 0.723 42.809 42.059 0.046 0.000 1.129 54 L HN 0.407 nan 8.230 nan 0.000 0.448 55 D N 0.972 121.483 120.400 0.184 0.000 2.339 55 D HA 0.087 4.728 4.640 0.002 0.000 0.245 55 D C 0.028 176.375 176.300 0.079 0.000 1.115 55 D CA -0.051 54.049 54.000 0.166 0.000 0.917 55 D CB 1.465 42.318 40.800 0.088 0.000 1.192 55 D HN 0.585 nan 8.370 nan 0.000 0.428 56 S N 0.110 115.843 115.700 0.056 0.000 2.546 56 S HA 0.313 4.784 4.470 0.002 0.000 0.290 56 S C 1.203 175.811 174.600 0.013 0.000 1.290 56 S CA 0.152 58.372 58.200 0.032 0.000 1.069 56 S CB 1.174 64.386 63.200 0.020 0.000 0.846 56 S HN 0.795 nan 8.310 nan 0.000 0.495 57 G N 1.518 110.326 108.800 0.013 0.000 2.254 57 G HA2 -0.244 3.717 3.960 0.002 0.000 0.225 57 G HA3 -0.244 3.717 3.960 0.002 0.000 0.225 57 G C 0.030 174.929 174.900 -0.002 0.000 1.003 57 G CA -0.201 44.901 45.100 0.004 0.000 0.622 57 G HN 1.325 nan 8.290 nan 0.000 0.507 58 V N 3.474 123.380 119.914 -0.013 0.000 2.470 58 V HA 0.406 4.527 4.120 0.002 0.000 0.276 58 V C -1.290 174.830 176.094 0.044 0.000 1.040 58 V CA -1.040 61.234 62.300 -0.043 0.000 1.008 58 V CB 0.898 32.661 31.823 -0.100 0.000 0.990 58 V HN 0.214 nan 8.190 nan 0.000 0.477 59 P HA 0.065 nan 4.420 nan 0.000 0.267 59 P C 0.561 177.977 177.300 0.194 0.000 1.200 59 P CA -0.140 63.057 63.100 0.162 0.000 0.772 59 P CB 0.526 32.354 31.700 0.213 0.000 0.855 60 D N 1.449 121.915 120.400 0.110 0.000 2.389 60 D HA -0.129 4.512 4.640 0.002 0.000 0.221 60 D C 1.645 177.983 176.300 0.063 0.000 0.974 60 D CA 0.783 54.829 54.000 0.077 0.000 0.923 60 D CB 0.049 40.872 40.800 0.037 0.000 0.892 60 D HN 0.305 nan 8.370 nan 0.000 0.518 61 R N -0.615 119.928 120.500 0.072 0.000 2.091 61 R HA -0.113 4.228 4.340 0.002 0.000 0.238 61 R C 0.505 176.699 176.300 -0.176 0.000 1.136 61 R CA 0.556 56.608 56.100 -0.079 0.000 0.959 61 R CB -0.289 29.921 30.300 -0.150 0.000 0.856 61 R HN 0.147 nan 8.270 nan 0.000 0.437 62 F N 1.129 121.048 119.950 -0.051 0.000 2.412 62 F HA 0.167 4.695 4.527 0.002 0.000 0.348 62 F C 0.800 176.556 175.800 -0.074 0.000 1.102 62 F CA -0.147 57.805 58.000 -0.080 0.000 1.196 62 F CB 1.334 40.303 39.000 -0.053 0.000 1.144 62 F HN -0.066 nan 8.300 nan 0.000 0.541 63 T N -0.109 114.466 114.554 0.035 0.000 2.933 63 T HA 0.784 5.135 4.350 0.002 0.000 0.305 63 T C -0.532 174.151 174.700 -0.028 0.000 1.092 63 T CA -0.960 61.146 62.100 0.010 0.000 1.008 63 T CB 1.586 70.443 68.868 -0.019 0.000 1.102 63 T HN 0.854 nan 8.240 nan 0.000 0.469 64 G N 0.800 109.620 108.800 0.033 0.000 2.452 64 G HA2 0.722 4.683 3.960 0.002 0.000 0.324 64 G HA3 0.722 4.683 3.960 0.002 0.000 0.324 64 G C -0.646 174.338 174.900 0.141 0.000 1.214 64 G CA -0.555 44.609 45.100 0.107 0.000 0.947 64 G HN 1.432 nan 8.290 nan 0.000 0.478 65 S N -0.358 115.461 115.700 0.198 0.000 2.656 65 S HA 0.964 5.435 4.470 0.002 0.000 0.273 65 S C -0.010 174.712 174.600 0.203 0.000 1.168 65 S CA 0.040 58.333 58.200 0.154 0.000 0.817 65 S CB 1.649 64.886 63.200 0.063 0.000 1.146 65 S HN 2.592 nan 8.310 nan 0.000 0.475 66 G N -0.101 108.747 108.800 0.079 0.000 2.353 66 G HA2 0.476 4.437 3.960 0.002 0.000 0.615 66 G HA3 0.476 4.437 3.960 0.002 0.000 0.615 66 G C -0.579 174.227 174.900 -0.156 0.000 1.280 66 G CA 0.286 45.318 45.100 -0.115 0.000 1.000 66 G HN 2.534 nan 8.290 nan 0.000 0.516 67 S N -1.990 113.409 115.700 -0.502 0.000 2.622 67 S HA 0.805 5.276 4.470 0.002 0.000 0.275 67 S C 1.194 175.595 174.600 -0.330 0.000 1.112 67 S CA 0.727 58.791 58.200 -0.228 0.000 0.837 67 S CB 1.107 64.270 63.200 -0.062 0.000 1.082 67 S HN 3.120 nan 8.310 nan 0.000 0.456 68 G N 1.765 110.557 108.800 -0.013 0.000 4.430 68 G HA2 -0.369 3.592 3.960 0.002 0.000 0.332 68 G HA3 -0.369 3.592 3.960 0.002 0.000 0.332 68 G C 0.918 175.869 174.900 0.085 0.000 1.338 68 G CA 1.884 47.006 45.100 0.036 0.000 1.024 68 G HN 2.367 nan 8.290 nan 0.000 0.750 69 T N -3.274 111.212 114.554 -0.114 0.000 3.041 69 T HA 0.393 4.744 4.350 0.002 0.000 0.276 69 T C 0.014 174.634 174.700 -0.134 0.000 0.948 69 T CA 1.046 63.163 62.100 0.027 0.000 0.885 69 T CB 0.911 69.817 68.868 0.064 0.000 1.175 69 T HN 0.542 nan 8.240 nan 0.000 0.529 70 D N 0.733 120.834 120.400 -0.498 0.000 2.414 70 D HA 0.503 5.144 4.640 0.002 0.000 0.232 70 D C -1.382 174.552 176.300 -0.610 0.000 1.070 70 D CA -0.388 53.407 54.000 -0.343 0.000 0.839 70 D CB 0.828 41.519 40.800 -0.183 0.000 1.079 70 D HN 0.171 nan 8.370 nan 0.000 0.521 71 F N 0.665 120.700 119.950 0.142 0.000 2.561 71 F HA 0.474 5.002 4.527 0.001 0.000 0.321 71 F C 0.574 176.555 175.800 0.302 0.000 1.065 71 F CA -0.657 57.473 58.000 0.216 0.000 0.934 71 F CB 2.371 41.509 39.000 0.229 0.000 1.215 71 F HN -0.063 nan 8.300 nan 0.000 0.471 72 T N 3.043 117.875 114.554 0.464 0.000 3.031 72 T HA 0.386 4.737 4.350 0.002 0.000 0.305 72 T C -1.445 173.251 174.700 -0.006 0.000 0.985 72 T CA -0.427 61.813 62.100 0.234 0.000 1.008 72 T CB 1.347 70.264 68.868 0.082 0.000 1.005 72 T HN 0.443 nan 8.240 nan 0.000 0.444 73 L N 3.440 124.370 121.223 -0.487 0.000 2.305 73 L HA 0.684 5.025 4.340 0.002 0.000 0.281 73 L C -0.190 176.376 176.870 -0.505 0.000 1.085 73 L CA 0.179 54.441 54.840 -0.963 0.000 0.813 73 L CB 0.471 41.344 42.059 -1.977 0.000 1.157 73 L HN 0.488 nan 8.230 nan 0.000 0.436 74 K N 5.800 125.985 120.400 -0.357 0.000 2.427 74 K HA 0.555 4.876 4.320 0.002 0.000 0.252 74 K C -1.621 174.777 176.600 -0.337 0.000 0.931 74 K CA -0.641 55.474 56.287 -0.286 0.000 0.793 74 K CB 1.541 33.932 32.500 -0.182 0.000 1.211 74 K HN 0.694 nan 8.250 nan 0.000 0.426 75 I N 3.481 123.811 120.570 -0.399 0.000 2.411 75 I HA 0.070 4.241 4.170 0.002 0.000 0.284 75 I C 1.287 177.199 176.117 -0.342 0.000 1.012 75 I CA -0.438 60.533 61.300 -0.548 0.000 1.119 75 I CB 1.897 39.484 38.000 -0.688 0.000 1.261 75 I HN 0.713 nan 8.210 nan 0.000 0.448 76 S N 5.253 120.788 115.700 -0.276 0.000 2.383 76 S HA 0.043 4.514 4.470 0.002 0.000 0.227 76 S C 0.986 175.492 174.600 -0.156 0.000 1.026 76 S CA 0.602 58.697 58.200 -0.176 0.000 0.981 76 S CB 0.012 63.135 63.200 -0.128 0.000 0.818 76 S HN 0.651 nan 8.310 nan 0.000 0.472 77 R N 0.753 121.145 120.500 -0.181 0.000 2.507 77 R HA 0.536 4.877 4.340 0.002 0.000 0.298 77 R C -1.572 174.633 176.300 -0.158 0.000 1.087 77 R CA -0.337 55.683 56.100 -0.134 0.000 0.917 77 R CB 2.069 32.315 30.300 -0.090 0.000 1.173 77 R HN 0.084 nan 8.270 nan 0.000 0.472 78 V N 3.057 122.887 119.914 -0.140 0.000 2.924 78 V HA 0.173 4.294 4.120 0.002 0.000 0.305 78 V C 0.292 176.354 176.094 -0.054 0.000 1.073 78 V CA 0.191 62.420 62.300 -0.119 0.000 1.098 78 V CB 1.296 33.065 31.823 -0.090 0.000 1.000 78 V HN 0.811 nan 8.190 nan 0.000 0.484 79 E N 2.076 122.268 120.200 -0.013 0.000 2.375 79 E HA 0.593 4.944 4.350 0.002 0.000 0.280 79 E C 0.415 177.038 176.600 0.039 0.000 0.972 79 E CA -0.308 56.099 56.400 0.012 0.000 0.782 79 E CB 1.623 31.332 29.700 0.016 0.000 1.229 79 E HN 0.561 nan 8.360 nan 0.000 0.439 80 A N 2.340 125.173 122.820 0.021 0.000 2.030 80 A HA -0.404 3.917 4.320 0.002 0.000 0.226 80 A C 1.933 179.540 177.584 0.039 0.000 1.282 80 A CA 2.715 54.763 52.037 0.018 0.000 0.691 80 A CB -1.185 17.814 19.000 -0.003 0.000 0.829 80 A HN 0.842 nan 8.150 nan 0.000 0.497 81 E N -1.175 119.060 120.200 0.059 0.000 2.358 81 E HA -0.140 4.212 4.350 0.002 0.000 0.195 81 E C 0.604 177.277 176.600 0.122 0.000 1.010 81 E CA 0.898 57.342 56.400 0.072 0.000 0.856 81 E CB -0.312 29.431 29.700 0.072 0.000 0.795 81 E HN 0.565 nan 8.360 nan 0.000 0.504 82 D N 1.698 122.205 120.400 0.179 0.000 2.317 82 D HA -0.003 4.638 4.640 0.002 0.000 0.211 82 D C 0.911 177.386 176.300 0.291 0.000 0.966 82 D CA 0.262 54.448 54.000 0.310 0.000 0.876 82 D CB -0.285 40.703 40.800 0.313 0.000 0.927 82 D HN 0.291 nan 8.370 nan 0.000 0.519 83 L N -0.393 120.932 121.223 0.170 0.000 2.490 83 L HA 0.477 4.818 4.340 0.002 0.000 0.274 83 L C 0.594 177.524 176.870 0.100 0.000 1.201 83 L CA 0.420 55.350 54.840 0.149 0.000 0.869 83 L CB 0.400 42.508 42.059 0.081 0.000 1.123 83 L HN 0.078 nan 8.230 nan 0.000 0.484 84 G N 3.013 111.880 108.800 0.112 0.000 2.351 84 G HA2 0.238 4.199 3.960 0.002 0.000 0.279 84 G HA3 0.238 4.199 3.960 0.002 0.000 0.279 84 G C -1.418 173.505 174.900 0.039 0.000 1.297 84 G CA -0.619 44.493 45.100 0.019 0.000 0.886 84 G HN 0.773 nan 8.290 nan 0.000 0.493 85 I N 0.992 121.551 120.570 -0.018 0.000 2.339 85 I HA 0.458 4.629 4.170 0.002 0.000 0.290 85 I C -0.801 175.338 176.117 0.036 0.000 0.994 85 I CA -0.629 60.734 61.300 0.105 0.000 1.191 85 I CB 1.299 39.399 38.000 0.167 0.000 1.343 85 I HN 0.388 nan 8.210 nan 0.000 0.458 86 Y N 6.497 126.963 120.300 0.277 0.000 2.419 86 Y HA 0.664 5.215 4.550 0.001 0.000 0.328 86 Y C -0.177 176.011 175.900 0.480 0.000 1.162 86 Y CA -0.596 57.674 58.100 0.282 0.000 1.174 86 Y CB 1.610 40.206 38.460 0.226 0.000 1.228 86 Y HN 0.444 nan 8.280 nan 0.000 0.473 87 F N -0.611 119.656 119.950 0.528 0.000 2.708 87 F HA 0.627 5.155 4.527 0.002 0.000 0.309 87 F C -1.293 174.697 175.800 0.317 0.000 1.120 87 F CA -2.000 56.248 58.000 0.413 0.000 0.978 87 F CB -0.001 39.147 39.000 0.246 0.000 1.283 87 F HN 0.577 nan 8.300 nan 0.000 0.439 88 c N 0.365 119.094 118.600 0.215 0.000 2.382 88 c HA 0.825 5.396 4.570 0.002 0.000 0.363 88 c C -1.064 173.107 174.090 0.134 0.000 1.213 88 c CA -0.535 55.606 56.329 -0.314 0.000 2.363 88 c CB 1.336 43.368 42.510 -0.797 0.000 2.397 88 c HN 1.031 nan 8.230 nan 0.000 0.573 89 W N 3.625 124.759 121.300 -0.277 0.000 3.036 89 W HA 0.515 5.177 4.660 0.003 0.000 0.337 89 W C -1.354 174.943 176.519 -0.370 0.000 1.055 89 W CA -0.956 56.205 57.345 -0.307 0.000 1.248 89 W CB 1.157 30.495 29.460 -0.202 0.000 1.335 89 W HN 0.964 nan 8.180 nan 0.000 0.446 90 Q N 3.219 123.024 119.800 0.009 0.000 2.271 90 Q HA 0.729 5.070 4.340 0.002 0.000 0.258 90 Q C 0.201 176.105 176.000 -0.160 0.000 0.936 90 Q CA -0.290 55.421 55.803 -0.153 0.000 0.909 90 Q CB 2.022 30.683 28.738 -0.128 0.000 1.253 90 Q HN 0.589 nan 8.270 nan 0.000 0.440 91 G N 1.393 110.035 108.800 -0.264 0.000 3.519 91 G HA2 0.084 4.045 3.960 0.002 0.000 0.269 91 G HA3 0.084 4.045 3.960 0.002 0.000 0.269 91 G C 0.430 175.144 174.900 -0.310 0.000 1.028 91 G CA -0.082 44.830 45.100 -0.313 0.000 0.809 91 G HN 0.592 nan 8.290 nan 0.000 0.521 92 S N 0.155 115.710 115.700 -0.241 0.000 2.387 92 S HA 0.062 4.533 4.470 0.002 0.000 0.226 92 S C 0.607 174.891 174.600 -0.525 0.000 1.026 92 S CA 0.598 58.584 58.200 -0.356 0.000 0.972 92 S CB -0.051 62.877 63.200 -0.453 0.000 0.814 92 S HN 0.635 nan 8.310 nan 0.000 0.477 93 H N -1.759 117.323 119.070 0.020 0.000 2.731 93 H HA 0.486 5.043 4.556 0.001 0.000 0.368 93 H C -1.210 174.169 175.328 0.085 0.000 1.168 93 H CA -0.939 55.148 56.048 0.065 0.000 1.181 93 H CB 1.107 30.909 29.762 0.067 0.000 1.743 93 H HN 0.145 nan 8.280 nan 0.000 0.547 94 F N 4.322 124.347 119.950 0.125 0.000 2.411 94 F HA 0.342 4.870 4.527 0.002 0.000 0.355 94 F C -2.064 173.777 175.800 0.068 0.000 1.117 94 F CA -1.682 56.357 58.000 0.064 0.000 1.139 94 F CB 0.748 39.774 39.000 0.042 0.000 1.120 94 F HN 0.391 nan 8.300 nan 0.000 0.493 95 P HA 0.230 nan 4.420 nan 0.000 0.281 95 P C -1.652 175.530 177.300 -0.196 0.000 1.264 95 P CA -0.669 62.090 63.100 -0.569 0.000 0.824 95 P CB 1.175 32.549 31.700 -0.543 0.000 1.092 96 Q N 0.249 119.953 119.800 -0.159 0.000 2.392 96 Q HA 0.382 4.723 4.340 0.002 0.000 0.262 96 Q C 0.194 176.127 176.000 -0.112 0.000 1.003 96 Q CA 0.126 55.897 55.803 -0.053 0.000 0.888 96 Q CB 0.336 29.137 28.738 0.105 0.000 1.260 96 Q HN 0.543 nan 8.270 nan 0.000 0.435 97 T N -1.408 113.063 114.554 -0.138 0.000 2.906 97 T HA 0.704 5.055 4.350 0.002 0.000 0.295 97 T C -0.832 173.685 174.700 -0.305 0.000 1.061 97 T CA -0.773 61.241 62.100 -0.145 0.000 1.000 97 T CB 0.780 69.641 68.868 -0.011 0.000 1.103 97 T HN 0.305 nan 8.240 nan 0.000 0.486 98 F N 0.280 120.165 119.950 -0.109 0.000 2.492 98 F HA 0.710 5.238 4.527 0.003 0.000 0.327 98 F C 1.153 176.934 175.800 -0.032 0.000 1.079 98 F CA -0.761 57.178 58.000 -0.102 0.000 0.967 98 F CB 1.458 40.272 39.000 -0.310 0.000 1.169 98 F HN 0.997 nan 8.300 nan 0.000 0.472 99 G N 0.095 109.035 108.800 0.233 0.000 2.572 99 G HA2 0.391 4.352 3.960 0.002 0.000 0.261 99 G HA3 0.391 4.352 3.960 0.002 0.000 0.261 99 G C 0.956 175.942 174.900 0.144 0.000 1.197 99 G CA -0.259 44.949 45.100 0.180 0.000 0.870 99 G HN 0.926 nan 8.290 nan 0.000 0.548 100 G N -0.995 107.875 108.800 0.117 0.000 2.443 100 G HA2 0.431 4.392 3.960 0.002 0.000 0.219 100 G HA3 0.431 4.392 3.960 0.002 0.000 0.219 100 G C 1.001 175.950 174.900 0.081 0.000 1.131 100 G CA 1.047 46.185 45.100 0.064 0.000 0.775 100 G HN 2.025 nan 8.290 nan 0.000 0.547 101 G N -2.498 106.421 108.800 0.198 0.000 2.617 101 G HA2 0.259 4.220 3.960 0.002 0.000 0.686 101 G HA3 0.259 4.220 3.960 0.002 0.000 0.686 101 G C -0.693 174.359 174.900 0.254 0.000 1.214 101 G CA -0.326 44.935 45.100 0.270 0.000 0.796 101 G HN 0.646 nan 8.290 nan 0.000 0.654 102 T N 2.321 117.062 114.554 0.313 0.000 2.985 102 T HA 0.397 4.748 4.350 0.002 0.000 0.315 102 T C 0.070 174.936 174.700 0.277 0.000 1.001 102 T CA -0.689 61.567 62.100 0.261 0.000 1.016 102 T CB 1.392 70.416 68.868 0.261 0.000 0.993 102 T HN 0.639 nan 8.240 nan 0.000 0.454 103 K N 3.472 123.994 120.400 0.203 0.000 2.383 103 K HA 0.246 4.567 4.320 0.002 0.000 0.286 103 K C -0.664 176.061 176.600 0.208 0.000 1.051 103 K CA -0.559 55.846 56.287 0.196 0.000 0.974 103 K CB 0.466 33.053 32.500 0.146 0.000 0.968 103 K HN 0.428 nan 8.250 nan 0.000 0.475 104 L N 4.643 126.021 121.223 0.257 0.000 2.280 104 L HA 0.302 4.643 4.340 0.002 0.000 0.287 104 L C -0.419 176.568 176.870 0.195 0.000 1.023 104 L CA 0.009 54.989 54.840 0.233 0.000 0.819 104 L CB 1.260 43.519 42.059 0.333 0.000 1.212 104 L HN 0.623 nan 8.230 nan 0.000 0.420 105 E N 5.382 125.685 120.200 0.171 0.000 2.166 105 E HA 0.350 4.701 4.350 0.002 0.000 0.275 105 E C -1.182 175.512 176.600 0.156 0.000 0.941 105 E CA -0.857 55.656 56.400 0.189 0.000 0.784 105 E CB 1.131 30.981 29.700 0.251 0.000 1.115 105 E HN 0.546 nan 8.360 nan 0.000 0.399 106 I N 4.469 125.115 120.570 0.128 0.000 2.315 106 I HA 0.206 4.377 4.170 0.002 0.000 0.291 106 I C 0.553 176.710 176.117 0.067 0.000 1.006 106 I CA -0.493 60.852 61.300 0.075 0.000 1.265 106 I CB 0.855 38.873 38.000 0.031 0.000 1.387 106 I HN 0.501 nan 8.210 nan 0.000 0.475 107 K N 6.444 126.885 120.400 0.068 0.000 2.319 107 K HA 0.369 4.690 4.320 0.002 0.000 0.265 107 K C 0.029 176.524 176.600 -0.176 0.000 1.000 107 K CA -0.256 56.055 56.287 0.040 0.000 0.943 107 K CB 0.821 33.379 32.500 0.096 0.000 0.950 107 K HN 0.612 nan 8.250 nan 0.000 0.485 108 R N -0.416 119.807 120.500 -0.462 0.000 2.766 108 R HA 0.553 4.894 4.340 0.002 0.000 0.270 108 R C -1.479 174.597 176.300 -0.373 0.000 1.035 108 R CA -0.933 54.915 56.100 -0.420 0.000 0.911 108 R CB 0.435 30.444 30.300 -0.485 0.000 1.243 108 R HN 0.517 nan 8.270 nan 0.000 0.460 109 A N 0.815 123.526 122.820 -0.181 0.000 2.483 109 A HA 0.227 4.548 4.320 0.002 0.000 0.238 109 A C -0.561 177.044 177.584 0.035 0.000 1.070 109 A CA -0.021 51.990 52.037 -0.044 0.000 0.770 109 A CB -0.242 18.750 19.000 -0.015 0.000 1.008 109 A HN 0.655 nan 8.150 nan 0.000 0.497 110 D N 0.486 120.984 120.400 0.163 0.000 2.443 110 D HA 0.421 5.062 4.640 0.002 0.000 0.239 110 D C 0.112 176.557 176.300 0.241 0.000 1.136 110 D CA 1.396 55.573 54.000 0.295 0.000 0.879 110 D CB 0.924 41.870 40.800 0.244 0.000 1.195 110 D HN 0.736 nan 8.370 nan 0.000 0.443 111 A N 1.056 124.070 122.820 0.322 0.000 2.398 111 A HA 0.659 4.980 4.320 0.002 0.000 0.301 111 A C -0.450 177.256 177.584 0.204 0.000 1.041 111 A CA -0.736 51.434 52.037 0.222 0.000 0.711 111 A CB 1.511 20.622 19.000 0.185 0.000 1.240 111 A HN 0.541 nan 8.150 nan 0.000 0.420 112 A N 3.930 126.828 122.820 0.130 0.000 2.388 112 A HA 0.715 5.036 4.320 0.002 0.000 0.257 112 A C -2.238 175.359 177.584 0.022 0.000 1.095 112 A CA -1.419 50.648 52.037 0.049 0.000 0.791 112 A CB -0.269 18.772 19.000 0.069 0.000 1.029 112 A HN 0.610 nan 8.150 nan 0.000 0.489 113 P HA 0.096 nan 4.420 nan 0.000 0.271 113 P C -0.385 176.951 177.300 0.060 0.000 1.216 113 P CA 0.243 63.378 63.100 0.059 0.000 0.771 113 P CB 0.483 32.100 31.700 -0.137 0.000 0.864 114 T N 3.081 117.699 114.554 0.108 0.000 2.723 114 T HA 0.245 4.596 4.350 0.002 0.000 0.297 114 T C 0.288 175.044 174.700 0.094 0.000 0.925 114 T CA -0.205 61.943 62.100 0.081 0.000 1.030 114 T CB 0.058 68.976 68.868 0.082 0.000 0.905 114 T HN 0.099 nan 8.240 nan 0.000 0.502 115 V N 3.900 123.845 119.914 0.051 0.000 2.439 115 V HA 0.551 4.672 4.120 0.002 0.000 0.282 115 V C 0.223 176.331 176.094 0.024 0.000 1.039 115 V CA -0.543 61.780 62.300 0.039 0.000 0.913 115 V CB 1.689 33.496 31.823 -0.026 0.000 0.983 115 V HN 0.881 nan 8.190 nan 0.000 0.460 116 S N 4.633 120.362 115.700 0.048 0.000 2.547 116 S HA 0.690 5.161 4.470 0.002 0.000 0.281 116 S C -0.722 173.761 174.600 -0.195 0.000 1.118 116 S CA -0.407 57.747 58.200 -0.076 0.000 0.947 116 S CB 1.908 65.143 63.200 0.059 0.000 1.053 116 S HN 0.677 nan 8.310 nan 0.000 0.482 117 I N 2.606 122.944 120.570 -0.386 0.000 2.569 117 I HA 0.672 4.843 4.170 0.002 0.000 0.296 117 I C -1.928 173.854 176.117 -0.559 0.000 1.028 117 I CA -1.057 60.099 61.300 -0.241 0.000 1.082 117 I CB 1.035 39.053 38.000 0.031 0.000 1.264 117 I HN 0.568 nan 8.210 nan 0.000 0.429 118 F N 6.824 126.754 119.950 -0.033 0.000 2.536 118 F HA 0.553 5.081 4.527 0.002 0.000 0.322 118 F C -2.336 173.309 175.800 -0.259 0.000 1.144 118 F CA -2.075 55.832 58.000 -0.156 0.000 0.924 118 F CB 1.353 40.282 39.000 -0.119 0.000 1.181 118 F HN 0.243 nan 8.300 nan 0.000 0.438 119 P HA 0.209 nan 4.420 nan 0.000 0.273 119 P C -2.575 174.577 177.300 -0.246 0.000 1.250 119 P CA -1.138 61.627 63.100 -0.558 0.000 0.793 119 P CB 0.144 31.337 31.700 -0.846 0.000 1.011 120 P HA 0.029 nan 4.420 nan 0.000 0.268 120 P C -0.259 176.945 177.300 -0.160 0.000 1.205 120 P CA 0.204 63.133 63.100 -0.285 0.000 0.771 120 P CB 0.130 31.533 31.700 -0.495 0.000 0.858 121 S N 0.762 116.389 115.700 -0.122 0.000 2.580 121 S HA 0.077 4.548 4.470 0.002 0.000 0.274 121 S C 1.597 176.161 174.600 -0.060 0.000 1.329 121 S CA 0.017 58.171 58.200 -0.077 0.000 1.036 121 S CB 0.907 64.066 63.200 -0.069 0.000 0.919 121 S HN 0.438 nan 8.310 nan 0.000 0.515 122 S N 1.707 117.386 115.700 -0.035 0.000 2.365 122 S HA -0.214 4.257 4.470 0.002 0.000 0.225 122 S C 1.762 176.348 174.600 -0.022 0.000 1.039 122 S CA 1.739 59.929 58.200 -0.018 0.000 1.033 122 S CB -0.911 62.285 63.200 -0.007 0.000 0.887 122 S HN 0.842 nan 8.310 nan 0.000 0.447 123 E N 0.643 120.827 120.200 -0.027 0.000 2.219 123 E HA -0.275 4.076 4.350 0.002 0.000 0.198 123 E C 2.113 178.693 176.600 -0.033 0.000 0.998 123 E CA 1.409 57.792 56.400 -0.027 0.000 0.818 123 E CB -0.460 29.223 29.700 -0.030 0.000 0.741 123 E HN 0.809 nan 8.360 nan 0.000 0.477 124 Q N 0.621 120.392 119.800 -0.047 0.000 2.376 124 Q HA 0.031 4.372 4.340 0.002 0.000 0.206 124 Q C 2.198 178.168 176.000 -0.050 0.000 0.921 124 Q CA 0.026 55.795 55.803 -0.057 0.000 0.911 124 Q CB 0.219 28.907 28.738 -0.083 0.000 1.032 124 Q HN 0.277 nan 8.270 nan 0.000 0.510 125 L N 0.841 122.040 121.223 -0.040 0.000 2.291 125 L HA -0.053 4.288 4.340 0.002 0.000 0.214 125 L C 2.419 179.289 176.870 0.001 0.000 1.120 125 L CA 1.393 56.225 54.840 -0.013 0.000 0.799 125 L CB -0.300 41.768 42.059 0.015 0.000 0.925 125 L HN 0.353 nan 8.230 nan 0.000 0.446 126 T N -4.951 109.599 114.554 -0.006 0.000 3.163 126 T HA -0.096 4.255 4.350 0.002 0.000 0.260 126 T C 1.477 176.174 174.700 -0.005 0.000 1.156 126 T CA 1.019 63.118 62.100 -0.002 0.000 1.072 126 T CB 0.042 68.907 68.868 -0.005 0.000 0.937 126 T HN 0.141 nan 8.240 nan 0.000 0.528 127 S N -0.397 115.297 115.700 -0.010 0.000 2.749 127 S HA 0.492 4.963 4.470 0.002 0.000 0.246 127 S C 1.349 175.943 174.600 -0.010 0.000 1.023 127 S CA 0.262 58.455 58.200 -0.012 0.000 1.012 127 S CB -0.702 62.487 63.200 -0.018 0.000 0.942 127 S HN 1.051 nan 8.310 nan 0.000 0.531 128 G N 0.618 109.416 108.800 -0.003 0.000 2.198 128 G HA2 -0.135 3.826 3.960 0.002 0.000 0.260 128 G HA3 -0.135 3.826 3.960 0.002 0.000 0.260 128 G C 0.248 175.145 174.900 -0.006 0.000 1.025 128 G CA 0.019 45.121 45.100 0.004 0.000 0.769 128 G HN 1.040 nan 8.290 nan 0.000 0.507 129 G N -1.317 107.468 108.800 -0.025 0.000 2.524 129 G HA2 0.915 4.876 3.960 0.002 0.000 0.310 129 G HA3 0.915 4.876 3.960 0.002 0.000 0.310 129 G C -0.538 174.304 174.900 -0.097 0.000 1.279 129 G CA -0.018 45.051 45.100 -0.051 0.000 0.974 129 G HN 1.660 nan 8.290 nan 0.000 0.484 130 A N 1.025 123.758 122.820 -0.144 0.000 2.414 130 A HA 0.779 5.100 4.320 0.002 0.000 0.286 130 A C -0.404 176.995 177.584 -0.309 0.000 1.073 130 A CA -0.487 51.367 52.037 -0.306 0.000 0.727 130 A CB 1.585 20.312 19.000 -0.454 0.000 1.215 130 A HN 0.740 nan 8.150 nan 0.000 0.430 131 S N 0.880 116.399 115.700 -0.300 0.000 2.473 131 S HA 0.587 5.058 4.470 0.002 0.000 0.307 131 S C -0.483 173.964 174.600 -0.254 0.000 1.094 131 S CA -0.423 57.626 58.200 -0.252 0.000 1.070 131 S CB 1.498 64.592 63.200 -0.177 0.000 1.019 131 S HN 0.695 nan 8.310 nan 0.000 0.480 132 V N 4.367 124.135 119.914 -0.243 0.000 2.313 132 V HA 0.398 4.519 4.120 0.002 0.000 0.278 132 V C -0.168 175.959 176.094 0.055 0.000 1.017 132 V CA -0.672 61.581 62.300 -0.078 0.000 0.823 132 V CB 1.103 32.905 31.823 -0.034 0.000 1.010 132 V HN 0.640 nan 8.190 nan 0.000 0.443 133 V N 3.926 123.901 119.914 0.103 0.000 2.481 133 V HA 0.431 4.552 4.120 0.002 0.000 0.286 133 V C 0.055 176.219 176.094 0.117 0.000 1.042 133 V CA -0.357 61.965 62.300 0.038 0.000 0.928 133 V CB 1.677 33.362 31.823 -0.230 0.000 0.986 133 V HN 0.988 nan 8.190 nan 0.000 0.462 134 c N 6.469 125.073 118.600 0.007 0.000 2.397 134 c HA 0.710 5.281 4.570 0.002 0.000 0.325 134 c C -0.899 173.095 174.090 -0.160 0.000 1.201 134 c CA -0.738 55.548 56.329 -0.072 0.000 1.377 134 c CB -0.159 42.263 42.510 -0.147 0.000 2.038 134 c HN 0.666 nan 8.230 nan 0.000 0.457 135 F N 5.796 125.859 119.950 0.187 0.000 2.420 135 F HA 0.686 5.214 4.527 0.002 0.000 0.342 135 F C -0.040 175.820 175.800 0.100 0.000 1.113 135 F CA -1.009 57.080 58.000 0.148 0.000 1.059 135 F CB 1.385 40.503 39.000 0.197 0.000 1.128 135 F HN 0.263 nan 8.300 nan 0.000 0.475 136 L N 4.783 126.196 121.223 0.317 0.000 2.384 136 L HA 0.391 4.732 4.340 0.002 0.000 0.261 136 L C -0.461 176.641 176.870 0.386 0.000 1.024 136 L CA -0.412 54.571 54.840 0.238 0.000 0.899 136 L CB 0.235 42.355 42.059 0.102 0.000 1.243 136 L HN 0.437 nan 8.230 nan 0.000 0.449 137 N N 1.646 120.521 118.700 0.293 0.000 2.492 137 N HA 0.298 5.039 4.740 0.002 0.000 0.289 137 N C -0.087 175.543 175.510 0.200 0.000 1.133 137 N CA -0.715 52.467 53.050 0.219 0.000 0.961 137 N CB 0.866 39.417 38.487 0.107 0.000 1.186 137 N HN 0.337 nan 8.380 nan 0.000 0.493 138 N N -0.188 118.551 118.700 0.065 0.000 2.669 138 N HA -0.220 4.521 4.740 0.002 0.000 0.266 138 N C -1.214 174.351 175.510 0.091 0.000 1.024 138 N CA 0.715 53.771 53.050 0.009 0.000 0.766 138 N CB -1.433 37.068 38.487 0.024 0.000 0.898 138 N HN 0.447 nan 8.380 nan 0.000 0.548 139 F N -1.805 118.204 119.950 0.097 0.000 2.613 139 F HA 0.873 5.401 4.527 0.002 0.000 0.342 139 F C -0.284 175.687 175.800 0.286 0.000 1.066 139 F CA -1.450 56.575 58.000 0.043 0.000 1.002 139 F CB 1.375 40.225 39.000 -0.250 0.000 1.319 139 F HN 0.032 nan 8.300 nan 0.000 0.495 140 Y N 0.478 121.053 120.300 0.458 0.000 2.457 140 Y HA 0.417 4.968 4.550 0.002 0.000 0.322 140 Y C -3.113 173.112 175.900 0.542 0.000 1.218 140 Y CA -2.294 56.101 58.100 0.491 0.000 1.116 140 Y CB 1.735 40.364 38.460 0.282 0.000 1.335 140 Y HN 0.423 nan 8.280 nan 0.000 0.452 141 P HA 0.081 nan 4.420 nan 0.000 0.272 141 P C -0.037 177.218 177.300 -0.074 0.000 1.248 141 P CA 0.290 63.023 63.100 -0.611 0.000 0.799 141 P CB 0.674 32.154 31.700 -0.367 0.000 0.997 142 K N -0.364 119.801 120.400 -0.393 0.000 2.228 142 K HA 0.001 4.322 4.320 0.002 0.000 0.202 142 K C -0.124 176.466 176.600 -0.017 0.000 1.051 142 K CA 0.904 56.966 56.287 -0.374 0.000 0.960 142 K CB -0.394 31.402 32.500 -1.172 0.000 0.743 142 K HN 0.260 nan 8.250 nan 0.000 0.458 143 D N 1.826 122.162 120.400 -0.106 0.000 2.450 143 D HA 0.152 4.793 4.640 0.002 0.000 0.247 143 D C -0.267 176.021 176.300 -0.019 0.000 1.162 143 D CA 0.577 54.525 54.000 -0.086 0.000 0.879 143 D CB 1.011 41.733 40.800 -0.131 0.000 1.163 143 D HN 0.294 nan 8.370 nan 0.000 0.472 144 I N 1.685 122.252 120.570 -0.004 0.000 3.066 144 I HA 0.300 4.471 4.170 0.002 0.000 0.307 144 I C -1.745 174.375 176.117 0.005 0.000 1.366 144 I CA -0.784 60.498 61.300 -0.029 0.000 0.972 144 I CB 2.554 40.405 38.000 -0.248 0.000 1.307 144 I HN 0.118 nan 8.210 nan 0.000 0.470 145 N N 3.603 122.294 118.700 -0.015 0.000 2.454 145 N HA 0.508 5.249 4.740 0.002 0.000 0.291 145 N C -1.959 173.544 175.510 -0.010 0.000 1.079 145 N CA -0.339 52.723 53.050 0.020 0.000 0.893 145 N CB 2.374 40.863 38.487 0.004 0.000 1.512 145 N HN 0.387 nan 8.380 nan 0.000 0.497 146 V N 3.347 123.271 119.914 0.017 0.000 2.483 146 V HA 0.620 4.741 4.120 0.002 0.000 0.295 146 V C -0.777 175.293 176.094 -0.040 0.000 1.035 146 V CA -0.402 61.862 62.300 -0.059 0.000 0.896 146 V CB 1.279 33.056 31.823 -0.077 0.000 0.986 146 V HN 0.687 nan 8.190 nan 0.000 0.447 147 K N 5.479 125.806 120.400 -0.122 0.000 2.427 147 K HA 0.442 4.763 4.320 0.002 0.000 0.252 147 K C -1.904 174.622 176.600 -0.123 0.000 0.931 147 K CA -0.680 55.581 56.287 -0.043 0.000 0.793 147 K CB 1.673 34.161 32.500 -0.021 0.000 1.211 147 K HN 0.707 nan 8.250 nan 0.000 0.426 148 W N 2.712 124.012 121.300 -0.001 0.000 2.570 148 W HA 0.461 5.122 4.660 0.002 0.000 0.337 148 W C -0.364 176.140 176.519 -0.025 0.000 1.067 148 W CA -0.516 56.829 57.345 -0.000 0.000 1.229 148 W CB 1.696 31.166 29.460 0.017 0.000 1.355 148 W HN 0.290 nan 8.180 nan 0.000 0.555 149 K N 3.378 123.917 120.400 0.233 0.000 2.482 149 K HA 0.517 4.838 4.320 0.002 0.000 0.251 149 K C -1.243 175.353 176.600 -0.006 0.000 0.936 149 K CA -0.767 55.559 56.287 0.065 0.000 0.791 149 K CB 2.143 34.638 32.500 -0.008 0.000 1.213 149 K HN 0.345 nan 8.250 nan 0.000 0.428 150 I N 2.829 123.316 120.570 -0.138 0.000 2.362 150 I HA 0.109 4.280 4.170 0.002 0.000 0.289 150 I C -0.323 175.566 176.117 -0.380 0.000 0.994 150 I CA -0.390 60.680 61.300 -0.383 0.000 1.158 150 I CB 1.499 39.222 38.000 -0.461 0.000 1.315 150 I HN 0.679 nan 8.210 nan 0.000 0.451 151 D N 5.550 125.719 120.400 -0.385 0.000 2.737 151 D HA -0.217 4.424 4.640 0.002 0.000 0.233 151 D C 1.165 177.367 176.300 -0.164 0.000 1.155 151 D CA 1.651 55.506 54.000 -0.241 0.000 0.667 151 D CB -0.800 39.883 40.800 -0.194 0.000 1.060 151 D HN 1.146 nan 8.370 nan 0.000 0.427 152 G N -1.679 107.034 108.800 -0.145 0.000 2.225 152 G HA2 -0.305 3.656 3.960 0.002 0.000 0.254 152 G HA3 -0.305 3.656 3.960 0.002 0.000 0.254 152 G C 0.387 175.239 174.900 -0.081 0.000 0.988 152 G CA 0.461 45.505 45.100 -0.095 0.000 0.625 152 G HN 0.568 nan 8.290 nan 0.000 0.527 153 S N 0.608 116.246 115.700 -0.103 0.000 2.480 153 S HA 0.518 4.989 4.470 0.002 0.000 0.286 153 S C 0.072 174.641 174.600 -0.052 0.000 1.180 153 S CA -0.527 57.627 58.200 -0.077 0.000 1.075 153 S CB 2.121 65.263 63.200 -0.096 0.000 0.996 153 S HN 0.477 nan 8.310 nan 0.000 0.487 154 E N 1.322 121.510 120.200 -0.020 0.000 2.452 154 E HA 0.082 4.433 4.350 0.002 0.000 0.261 154 E C -0.063 176.550 176.600 0.021 0.000 0.987 154 E CA 0.032 56.442 56.400 0.017 0.000 0.926 154 E CB 0.444 30.156 29.700 0.019 0.000 0.934 154 E HN 0.341 nan 8.360 nan 0.000 0.452 155 R N 2.788 123.329 120.500 0.069 0.000 2.532 155 R HA 0.151 4.492 4.340 0.002 0.000 0.297 155 R C -0.214 176.130 176.300 0.074 0.000 0.984 155 R CA -0.103 56.026 56.100 0.049 0.000 0.884 155 R CB 1.012 31.330 30.300 0.030 0.000 1.182 155 R HN 0.606 nan 8.270 nan 0.000 0.442 156 Q N 1.895 121.718 119.800 0.037 0.000 2.471 156 Q HA 0.221 4.562 4.340 0.002 0.000 0.241 156 Q C -0.305 175.697 176.000 0.003 0.000 0.886 156 Q CA -0.034 55.794 55.803 0.041 0.000 0.953 156 Q CB 0.450 29.216 28.738 0.046 0.000 1.108 156 Q HN 0.643 nan 8.270 nan 0.000 0.575 157 N N 0.788 119.483 118.700 -0.008 0.000 2.412 157 N HA 0.067 4.808 4.740 0.002 0.000 0.254 157 N C 0.578 176.055 175.510 -0.055 0.000 1.232 157 N CA 0.629 53.667 53.050 -0.020 0.000 0.880 157 N CB 0.377 38.858 38.487 -0.011 0.000 1.076 157 N HN 0.416 nan 8.380 nan 0.000 0.458 158 G N 0.519 109.285 108.800 -0.057 0.000 2.162 158 G HA2 -0.263 3.698 3.960 0.002 0.000 0.260 158 G HA3 -0.263 3.698 3.960 0.002 0.000 0.260 158 G C -0.039 174.773 174.900 -0.146 0.000 0.976 158 G CA -0.139 44.905 45.100 -0.093 0.000 0.655 158 G HN 0.451 nan 8.290 nan 0.000 0.533 159 V N 1.396 121.238 119.914 -0.119 0.000 2.439 159 V HA 0.703 4.824 4.120 0.002 0.000 0.282 159 V C 0.543 176.609 176.094 -0.046 0.000 1.039 159 V CA -0.431 61.793 62.300 -0.127 0.000 0.913 159 V CB 1.665 33.457 31.823 -0.050 0.000 0.983 159 V HN 0.299 nan 8.190 nan 0.000 0.460 160 L N 5.276 126.468 121.223 -0.052 0.000 2.409 160 L HA 0.614 4.955 4.340 0.002 0.000 0.272 160 L C -0.611 176.217 176.870 -0.070 0.000 0.980 160 L CA -0.553 54.264 54.840 -0.039 0.000 0.826 160 L CB 2.208 44.239 42.059 -0.047 0.000 1.268 160 L HN 0.578 nan 8.230 nan 0.000 0.407 161 N N 1.185 119.798 118.700 -0.146 0.000 2.362 161 N HA 0.580 5.321 4.740 0.002 0.000 0.299 161 N C -1.121 174.005 175.510 -0.641 0.000 1.170 161 N CA -0.491 52.308 53.050 -0.418 0.000 0.825 161 N CB 2.352 40.496 38.487 -0.572 0.000 1.299 161 N HN 0.426 nan 8.380 nan 0.000 0.502 162 S N 0.268 115.488 115.700 -0.800 0.000 2.572 162 S HA 0.585 5.056 4.470 0.002 0.000 0.274 162 S C -1.842 172.488 174.600 -0.450 0.000 1.150 162 S CA -0.753 57.151 58.200 -0.493 0.000 0.944 162 S CB 0.610 63.730 63.200 -0.133 0.000 1.071 162 S HN 0.419 nan 8.310 nan 0.000 0.479 163 W N 2.817 124.196 121.300 0.131 0.000 2.689 163 W HA 0.444 5.105 4.660 0.002 0.000 0.340 163 W C 0.262 176.856 176.519 0.126 0.000 1.060 163 W CA -0.848 56.588 57.345 0.153 0.000 1.218 163 W CB 1.635 31.188 29.460 0.154 0.000 1.410 163 W HN 0.734 nan 8.180 nan 0.000 0.528 164 T N -1.414 113.349 114.554 0.348 0.000 2.943 164 T HA 0.274 4.625 4.350 0.002 0.000 0.284 164 T C -0.134 174.715 174.700 0.248 0.000 1.015 164 T CA -0.658 61.572 62.100 0.217 0.000 1.042 164 T CB 2.055 70.993 68.868 0.116 0.000 1.055 164 T HN 0.126 nan 8.240 nan 0.000 0.500 165 D N 0.544 121.040 120.400 0.159 0.000 2.398 165 D HA 0.136 4.777 4.640 0.002 0.000 0.247 165 D C 0.377 176.677 176.300 0.000 0.000 1.227 165 D CA -0.310 53.784 54.000 0.156 0.000 0.980 165 D CB 0.621 41.478 40.800 0.095 0.000 1.106 165 D HN 0.730 nan 8.370 nan 0.000 0.493 166 Q N 0.686 120.406 119.800 -0.133 0.000 2.315 166 Q HA -0.046 4.295 4.340 0.002 0.000 0.289 166 Q C -0.791 175.040 176.000 -0.282 0.000 1.044 166 Q CA 0.198 55.653 55.803 -0.580 0.000 0.920 166 Q CB 0.500 28.979 28.738 -0.432 0.000 1.214 166 Q HN 0.257 nan 8.270 nan 0.000 0.392 167 D N 1.326 121.545 120.400 -0.302 0.000 2.304 167 D HA 0.089 4.730 4.640 0.002 0.000 0.250 167 D C 0.293 176.521 176.300 -0.121 0.000 1.107 167 D CA 0.059 53.961 54.000 -0.164 0.000 0.885 167 D CB 1.068 41.778 40.800 -0.151 0.000 1.192 167 D HN 0.579 nan 8.370 nan 0.000 0.436 168 S N 2.360 118.015 115.700 -0.075 0.000 2.383 168 S HA -0.119 4.352 4.470 0.002 0.000 0.227 168 S C 1.655 176.227 174.600 -0.048 0.000 1.026 168 S CA 0.680 58.851 58.200 -0.049 0.000 0.981 168 S CB -0.012 63.169 63.200 -0.031 0.000 0.818 168 S HN 0.459 nan 8.310 nan 0.000 0.472 169 K N 1.927 122.295 120.400 -0.053 0.000 1.975 169 K HA -0.058 4.263 4.320 0.002 0.000 0.210 169 K C 1.467 178.034 176.600 -0.056 0.000 1.041 169 K CA 1.740 58.000 56.287 -0.046 0.000 0.942 169 K CB -0.961 31.514 32.500 -0.042 0.000 0.729 169 K HN 0.539 nan 8.250 nan 0.000 0.439 170 D N -0.890 119.469 120.400 -0.069 0.000 2.349 170 D HA 0.083 4.724 4.640 0.002 0.000 0.214 170 D C -0.277 175.958 176.300 -0.108 0.000 1.063 170 D CA -0.013 53.942 54.000 -0.076 0.000 0.847 170 D CB 0.330 41.094 40.800 -0.061 0.000 0.933 170 D HN -0.048 nan 8.370 nan 0.000 0.513 171 S N -0.860 114.763 115.700 -0.130 0.000 3.561 171 S HA -0.191 4.280 4.470 0.002 0.000 0.318 171 S C 0.569 175.050 174.600 -0.198 0.000 1.181 171 S CA 1.035 59.132 58.200 -0.171 0.000 0.916 171 S CB -2.578 60.527 63.200 -0.157 0.000 0.966 171 S HN 0.826 nan 8.310 nan 0.000 0.550 172 T N -1.709 112.723 114.554 -0.203 0.000 2.910 172 T HA 0.777 5.128 4.350 0.002 0.000 0.279 172 T C -0.400 174.033 174.700 -0.445 0.000 0.989 172 T CA -0.671 61.335 62.100 -0.156 0.000 0.968 172 T CB 1.036 69.857 68.868 -0.078 0.000 1.135 172 T HN 0.163 nan 8.240 nan 0.000 0.562 173 Y N -0.827 119.238 120.300 -0.392 0.000 2.524 173 Y HA 0.658 5.209 4.550 0.002 0.000 0.344 173 Y C 0.366 175.727 175.900 -0.899 0.000 1.012 173 Y CA -0.815 56.938 58.100 -0.578 0.000 1.068 173 Y CB 2.734 40.811 38.460 -0.637 0.000 1.249 173 Y HN 0.744 nan 8.280 nan 0.000 0.468 174 S N 2.867 118.452 115.700 -0.192 0.000 2.599 174 S HA 0.734 5.205 4.470 0.002 0.000 0.294 174 S C -1.246 173.554 174.600 0.332 0.000 1.094 174 S CA -0.858 57.373 58.200 0.052 0.000 0.931 174 S CB 1.850 65.078 63.200 0.047 0.000 1.093 174 S HN 0.665 nan 8.310 nan 0.000 0.488 175 M N 1.774 121.634 119.600 0.434 0.000 2.531 175 M HA 0.586 5.067 4.480 0.002 0.000 0.286 175 M C -1.651 174.769 176.300 0.200 0.000 1.232 175 M CA -0.324 55.138 55.300 0.270 0.000 0.877 175 M CB 2.152 34.955 32.600 0.339 0.000 1.726 175 M HN 0.611 nan 8.290 nan 0.000 0.463 176 S N 1.750 117.474 115.700 0.040 0.000 2.594 176 S HA 0.646 5.117 4.470 0.002 0.000 0.296 176 S C -1.578 172.997 174.600 -0.043 0.000 1.124 176 S CA -0.446 57.832 58.200 0.131 0.000 1.011 176 S CB 1.709 65.060 63.200 0.251 0.000 1.016 176 S HN 0.700 nan 8.310 nan 0.000 0.485 177 S N 3.220 118.936 115.700 0.027 0.000 2.519 177 S HA 0.720 5.191 4.470 0.002 0.000 0.309 177 S C -0.979 173.772 174.600 0.250 0.000 1.100 177 S CA -0.330 57.954 58.200 0.141 0.000 1.059 177 S CB 1.189 64.555 63.200 0.276 0.000 1.008 177 S HN 0.716 nan 8.310 nan 0.000 0.478 178 T N 5.088 119.704 114.554 0.103 0.000 2.809 178 T HA 0.425 4.776 4.350 0.002 0.000 0.284 178 T C -1.026 173.512 174.700 -0.269 0.000 0.992 178 T CA -0.404 61.670 62.100 -0.044 0.000 0.957 178 T CB 1.053 69.871 68.868 -0.083 0.000 0.942 178 T HN 0.517 nan 8.240 nan 0.000 0.439 179 L N 4.293 125.157 121.223 -0.597 0.000 2.262 179 L HA 0.551 4.892 4.340 0.002 0.000 0.288 179 L C -0.270 176.345 176.870 -0.425 0.000 1.035 179 L CA 0.197 54.576 54.840 -0.768 0.000 0.820 179 L CB 0.664 41.838 42.059 -1.476 0.000 1.204 179 L HN 0.555 nan 8.230 nan 0.000 0.424 180 T N 7.031 121.420 114.554 -0.275 0.000 2.771 180 T HA 0.681 5.032 4.350 0.002 0.000 0.281 180 T C -0.343 174.280 174.700 -0.127 0.000 0.982 180 T CA -0.400 61.589 62.100 -0.185 0.000 0.978 180 T CB 0.873 69.659 68.868 -0.136 0.000 0.930 180 T HN 0.644 nan 8.240 nan 0.000 0.447 181 L N 0.482 121.647 121.223 -0.096 0.000 2.397 181 L HA 0.872 5.213 4.340 0.002 0.000 0.251 181 L C 0.038 176.904 176.870 -0.008 0.000 1.064 181 L CA -1.356 53.470 54.840 -0.023 0.000 0.859 181 L CB 1.576 43.663 42.059 0.046 0.000 1.468 181 L HN 0.585 nan 8.230 nan 0.000 0.411 182 T N -2.733 111.839 114.554 0.030 0.000 2.868 182 T HA 0.196 4.547 4.350 0.002 0.000 0.292 182 T C 0.764 175.510 174.700 0.077 0.000 1.028 182 T CA -0.216 61.903 62.100 0.032 0.000 1.059 182 T CB 1.596 70.484 68.868 0.032 0.000 0.991 182 T HN 0.886 nan 8.240 nan 0.000 0.531 183 K N 0.528 120.968 120.400 0.067 0.000 2.147 183 K HA -0.170 4.151 4.320 0.002 0.000 0.205 183 K C 1.556 178.231 176.600 0.126 0.000 1.049 183 K CA 1.469 57.831 56.287 0.125 0.000 0.936 183 K CB -0.204 32.345 32.500 0.083 0.000 0.722 183 K HN 0.634 nan 8.250 nan 0.000 0.446 184 D N 0.770 121.213 120.400 0.070 0.000 2.108 184 D HA -0.237 4.404 4.640 0.002 0.000 0.190 184 D C 1.775 178.096 176.300 0.036 0.000 0.995 184 D CA 1.576 55.599 54.000 0.039 0.000 0.834 184 D CB -0.143 40.671 40.800 0.022 0.000 0.967 184 D HN 0.427 nan 8.370 nan 0.000 0.446 185 E N -0.665 119.574 120.200 0.066 0.000 2.077 185 E HA -0.241 4.110 4.350 0.002 0.000 0.193 185 E C 2.250 178.943 176.600 0.155 0.000 0.989 185 E CA 0.765 57.213 56.400 0.080 0.000 0.800 185 E CB -0.310 29.474 29.700 0.140 0.000 0.746 185 E HN 0.282 nan 8.360 nan 0.000 0.452 186 Y N 1.769 122.131 120.300 0.104 0.000 2.151 186 Y HA -0.202 4.349 4.550 0.002 0.000 0.284 186 Y C 1.587 177.588 175.900 0.168 0.000 1.166 186 Y CA 2.190 60.390 58.100 0.166 0.000 1.163 186 Y CB -0.122 38.361 38.460 0.038 0.000 0.974 186 Y HN 0.122 nan 8.280 nan 0.000 0.511 187 E N -0.569 119.583 120.200 -0.081 0.000 2.482 187 E HA -0.101 4.250 4.350 0.002 0.000 0.196 187 E C 1.931 178.428 176.600 -0.173 0.000 1.047 187 E CA 0.239 56.534 56.400 -0.175 0.000 0.869 187 E CB -0.024 29.641 29.700 -0.059 0.000 0.836 187 E HN 0.397 nan 8.360 nan 0.000 0.520 188 R N -0.013 120.350 120.500 -0.229 0.000 2.297 188 R HA 0.055 4.396 4.340 0.002 0.000 0.197 188 R C 0.257 176.207 176.300 -0.583 0.000 0.943 188 R CA 0.502 56.363 56.100 -0.399 0.000 1.038 188 R CB 0.322 30.323 30.300 -0.499 0.000 0.957 188 R HN 0.102 nan 8.270 nan 0.000 0.484 189 H N -2.154 116.881 119.070 -0.060 0.000 2.797 189 H HA 0.186 4.743 4.556 0.002 0.000 0.372 189 H C -0.180 175.061 175.328 -0.144 0.000 1.168 189 H CA -0.740 55.224 56.048 -0.140 0.000 1.163 189 H CB 1.708 31.323 29.762 -0.245 0.000 1.778 189 H HN -0.025 nan 8.280 nan 0.000 0.551 190 N N 0.448 119.106 118.700 -0.070 0.000 2.523 190 N HA -0.064 4.677 4.740 0.002 0.000 0.209 190 N C 0.060 175.504 175.510 -0.111 0.000 1.039 190 N CA 0.211 53.232 53.050 -0.048 0.000 1.002 190 N CB 0.453 38.916 38.487 -0.041 0.000 1.270 190 N HN 0.490 nan 8.380 nan 0.000 0.481 191 S N -0.025 115.523 115.700 -0.254 0.000 2.513 191 S HA 0.306 4.777 4.470 0.002 0.000 0.276 191 S C -1.198 173.088 174.600 -0.523 0.000 1.254 191 S CA -0.616 57.412 58.200 -0.286 0.000 1.053 191 S CB 0.503 63.593 63.200 -0.183 0.000 0.958 191 S HN 0.228 nan 8.310 nan 0.000 0.491 192 Y N 1.233 121.268 120.300 -0.443 0.000 2.341 192 Y HA 0.521 5.072 4.550 0.002 0.000 0.338 192 Y C 0.577 176.375 175.900 -0.170 0.000 0.965 192 Y CA -0.658 57.275 58.100 -0.278 0.000 1.108 192 Y CB 2.356 40.614 38.460 -0.336 0.000 1.180 192 Y HN 0.685 nan 8.280 nan 0.000 0.458 193 T N 2.515 117.131 114.554 0.104 0.000 2.863 193 T HA 0.392 4.743 4.350 0.002 0.000 0.285 193 T C -1.329 173.297 174.700 -0.124 0.000 1.009 193 T CA -0.555 61.547 62.100 0.002 0.000 0.989 193 T CB 1.311 70.150 68.868 -0.049 0.000 1.004 193 T HN 0.734 nan 8.240 nan 0.000 0.455 194 c N 3.684 122.087 118.600 -0.330 0.000 2.322 194 c HA 0.607 5.178 4.570 0.002 0.000 0.324 194 c C -0.582 173.282 174.090 -0.377 0.000 1.249 194 c CA -0.433 55.485 56.329 -0.685 0.000 1.453 194 c CB -0.575 41.460 42.510 -0.792 0.000 2.145 194 c HN 0.931 nan 8.230 nan 0.000 0.466 195 E N 3.762 123.760 120.200 -0.338 0.000 2.199 195 E HA 0.634 4.985 4.350 0.002 0.000 0.265 195 E C -0.704 175.789 176.600 -0.178 0.000 0.882 195 E CA -0.336 55.946 56.400 -0.197 0.000 0.759 195 E CB 2.026 31.648 29.700 -0.130 0.000 1.148 195 E HN 0.818 nan 8.360 nan 0.000 0.412 196 A N 2.326 125.063 122.820 -0.138 0.000 2.325 196 A HA 0.627 4.948 4.320 0.002 0.000 0.333 196 A C -0.376 177.165 177.584 -0.072 0.000 1.155 196 A CA -0.503 51.462 52.037 -0.120 0.000 0.814 196 A CB 1.476 20.392 19.000 -0.140 0.000 1.206 196 A HN 0.465 nan 8.150 nan 0.000 0.482 197 T N 2.611 117.132 114.554 -0.055 0.000 2.864 197 T HA 0.468 4.819 4.350 0.002 0.000 0.310 197 T C -0.987 173.715 174.700 0.004 0.000 1.040 197 T CA -0.094 61.991 62.100 -0.026 0.000 0.977 197 T CB -0.113 68.736 68.868 -0.032 0.000 0.976 197 T HN 0.686 nan 8.240 nan 0.000 0.459 198 H N 2.127 121.139 119.070 -0.098 0.000 2.895 198 H HA 0.333 4.890 4.556 0.002 0.000 0.373 198 H C 0.823 176.125 175.328 -0.043 0.000 1.174 198 H CA -0.673 55.317 56.048 -0.097 0.000 1.144 198 H CB 2.043 31.727 29.762 -0.130 0.000 1.793 198 H HN 0.526 nan 8.280 nan 0.000 0.551 199 K N 1.207 121.292 120.400 -0.524 0.000 2.228 199 K HA -0.141 4.180 4.320 0.002 0.000 0.205 199 K C 1.131 177.698 176.600 -0.054 0.000 1.045 199 K CA 2.127 58.256 56.287 -0.263 0.000 0.931 199 K CB -0.120 32.190 32.500 -0.316 0.000 0.727 199 K HN 0.621 nan 8.250 nan 0.000 0.458 200 T N -1.957 112.665 114.554 0.113 0.000 3.227 200 T HA 0.041 4.392 4.350 0.002 0.000 0.257 200 T C 0.457 175.220 174.700 0.105 0.000 1.162 200 T CA 0.101 62.304 62.100 0.172 0.000 1.051 200 T CB 0.040 69.081 68.868 0.288 0.000 0.953 200 T HN 0.097 nan 8.240 nan 0.000 0.535 201 S N -1.314 114.427 115.700 0.068 0.000 2.533 201 S HA 0.443 4.914 4.470 0.002 0.000 0.271 201 S C 0.724 175.333 174.600 0.015 0.000 1.143 201 S CA -0.530 57.694 58.200 0.040 0.000 0.891 201 S CB 1.600 64.825 63.200 0.041 0.000 1.105 201 S HN 0.164 nan 8.310 nan 0.000 0.468 202 T N 2.188 116.747 114.554 0.009 0.000 2.851 202 T HA 0.087 4.438 4.350 0.002 0.000 0.262 202 T C 0.942 175.639 174.700 -0.005 0.000 1.043 202 T CA 1.255 63.355 62.100 -0.001 0.000 1.140 202 T CB -0.264 68.604 68.868 0.000 0.000 0.872 202 T HN 0.819 nan 8.240 nan 0.000 0.446 203 S N 2.375 118.073 115.700 -0.003 0.000 2.565 203 S HA 0.507 4.978 4.470 0.002 0.000 0.290 203 S C -2.903 171.690 174.600 -0.011 0.000 1.150 203 S CA -1.718 56.477 58.200 -0.009 0.000 1.058 203 S CB 1.430 64.624 63.200 -0.009 0.000 1.032 203 S HN 0.039 nan 8.310 nan 0.000 0.510 204 P HA 0.156 nan 4.420 nan 0.000 0.267 204 P C -0.707 176.574 177.300 -0.031 0.000 1.200 204 P CA -0.183 62.899 63.100 -0.029 0.000 0.772 204 P CB 0.287 31.963 31.700 -0.041 0.000 0.855 205 I N 2.425 122.973 120.570 -0.037 0.000 2.291 205 I HA 0.127 4.298 4.170 0.002 0.000 0.292 205 I C 0.536 176.615 176.117 -0.063 0.000 1.064 205 I CA -0.642 60.635 61.300 -0.039 0.000 1.269 205 I CB 0.751 38.731 38.000 -0.034 0.000 1.418 205 I HN 0.024 nan 8.210 nan 0.000 0.485 206 V N 6.423 126.304 119.914 -0.056 0.000 2.716 206 V HA 0.496 4.617 4.120 0.002 0.000 0.304 206 V C -0.016 176.039 176.094 -0.064 0.000 1.053 206 V CA -0.549 61.709 62.300 -0.071 0.000 0.984 206 V CB 1.892 33.681 31.823 -0.057 0.000 1.021 206 V HN 0.568 nan 8.190 nan 0.000 0.467 207 K N 1.742 122.094 120.400 -0.079 0.000 2.571 207 K HA 0.651 4.972 4.320 0.002 0.000 0.252 207 K C -0.976 175.607 176.600 -0.029 0.000 0.956 207 K CA -0.076 56.180 56.287 -0.053 0.000 0.822 207 K CB 2.073 34.529 32.500 -0.073 0.000 1.286 207 K HN 1.032 nan 8.250 nan 0.000 0.439 208 S N 1.597 117.316 115.700 0.032 0.000 2.643 208 S HA 0.863 5.334 4.470 0.002 0.000 0.270 208 S C -1.348 173.364 174.600 0.187 0.000 1.166 208 S CA -0.966 57.281 58.200 0.078 0.000 0.815 208 S CB 0.964 64.153 63.200 -0.018 0.000 1.139 208 S HN 0.631 nan 8.310 nan 0.000 0.472 209 F N -0.716 119.294 119.950 0.100 0.000 2.685 209 F HA 0.849 5.377 4.527 0.002 0.000 0.315 209 F C -1.537 174.359 175.800 0.159 0.000 1.126 209 F CA -1.026 57.034 58.000 0.101 0.000 0.950 209 F CB 0.849 39.903 39.000 0.089 0.000 1.360 209 F HN 0.570 nan 8.300 nan 0.000 0.469 210 N N 0.891 119.734 118.700 0.239 0.000 2.372 210 N HA 0.408 5.149 4.740 0.002 0.000 0.291 210 N C 0.452 176.165 175.510 0.337 0.000 1.024 210 N CA -0.878 52.255 53.050 0.139 0.000 0.873 210 N CB 2.200 40.742 38.487 0.092 0.000 1.206 210 N HN 0.751 nan 8.380 nan 0.000 0.486 211 R N 1.437 122.106 120.500 0.282 0.000 2.159 211 R HA -0.068 4.273 4.340 0.002 0.000 0.237 211 R C 0.168 176.576 176.300 0.180 0.000 1.131 211 R CA 1.224 57.501 56.100 0.294 0.000 0.982 211 R CB 0.011 30.364 30.300 0.087 0.000 0.868 211 R HN 0.533 nan 8.270 nan 0.000 0.453 212 N N 1.300 120.074 118.700 0.125 0.000 2.575 212 N HA -0.102 4.639 4.740 0.002 0.000 0.192 212 N C -0.326 175.244 175.510 0.100 0.000 1.200 212 N CA 0.622 53.723 53.050 0.084 0.000 0.897 212 N CB 0.123 38.642 38.487 0.054 0.000 0.990 212 N HN 0.131 nan 8.380 nan 0.000 0.449 213 E N -0.946 119.346 120.200 0.153 0.000 2.440 213 E HA -0.193 4.158 4.350 0.002 0.000 0.246 213 E C -0.437 176.224 176.600 0.102 0.000 1.165 213 E CA 0.311 56.792 56.400 0.135 0.000 0.726 213 E CB -1.781 27.973 29.700 0.089 0.000 1.271 213 E HN 0.502 nan 8.360 nan 0.000 0.397 214 C N 0.000 119.363 119.300 0.105 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.062 59.018 0.073 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568