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 2a6k_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPRTFGG 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 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 I N 1.513 122.083 120.570 -0.000 0.000 2.287 2 I HA 0.295 4.461 4.170 -0.007 0.000 0.290 2 I C 0.791 176.914 176.117 0.009 0.000 1.069 2 I CA -0.086 61.218 61.300 0.006 0.000 1.237 2 I CB 0.676 38.676 38.000 0.001 0.000 1.418 2 I HN 0.371 nan 8.210 nan 0.000 0.481 3 Q N 8.093 127.905 119.800 0.020 0.000 2.286 3 Q HA 0.361 4.697 4.340 -0.007 0.000 0.265 3 Q C -0.313 175.708 176.000 0.035 0.000 1.080 3 Q CA -0.285 55.535 55.803 0.028 0.000 0.906 3 Q CB 0.431 29.187 28.738 0.030 0.000 1.227 3 Q HN 0.494 nan 8.270 nan 0.000 0.409 4 M N 2.531 122.152 119.600 0.036 0.000 2.277 4 M HA 0.579 5.054 4.480 -0.007 0.000 0.350 4 M C 0.297 176.634 176.300 0.061 0.000 1.180 4 M CA -0.546 54.778 55.300 0.040 0.000 1.103 4 M CB 0.906 33.519 32.600 0.022 0.000 1.577 4 M HN 0.822 nan 8.290 nan 0.000 0.459 5 T N 0.171 114.765 114.554 0.066 0.000 2.903 5 T HA 0.676 5.021 4.350 -0.007 0.000 0.299 5 T C -0.724 174.025 174.700 0.082 0.000 1.093 5 T CA -0.957 61.185 62.100 0.070 0.000 1.002 5 T CB 2.095 70.998 68.868 0.058 0.000 1.127 5 T HN 0.609 nan 8.240 nan 0.000 0.488 6 Q N 1.531 121.381 119.800 0.085 0.000 2.695 6 Q HA 0.281 4.616 4.340 -0.007 0.000 0.246 6 Q C -0.906 175.140 176.000 0.076 0.000 0.961 6 Q CA -0.569 55.295 55.803 0.101 0.000 0.708 6 Q CB 1.571 30.379 28.738 0.117 0.000 1.282 6 Q HN 0.847 nan 8.270 nan 0.000 0.482 7 T N 1.935 116.530 114.554 0.069 0.000 2.825 7 T HA 0.166 4.511 4.350 -0.007 0.000 0.270 7 T C -0.073 174.652 174.700 0.041 0.000 0.919 7 T CA 0.338 62.466 62.100 0.047 0.000 1.159 7 T CB -0.217 68.675 68.868 0.041 0.000 0.889 7 T HN 0.538 nan 8.240 nan 0.000 0.565 8 T N 1.649 116.221 114.554 0.030 0.000 3.684 8 T HA -0.053 4.293 4.350 -0.007 0.000 0.243 8 T C 1.016 175.727 174.700 0.017 0.000 0.618 8 T CA -0.624 61.488 62.100 0.020 0.000 0.939 8 T CB -0.777 68.105 68.868 0.025 0.000 1.362 8 T HN 0.444 nan 8.240 nan 0.000 0.482 9 S N 1.067 116.768 115.700 0.002 0.000 2.357 9 S HA 0.111 4.577 4.470 -0.007 0.000 0.221 9 S C 1.194 175.794 174.600 0.000 0.000 1.031 9 S CA 0.561 58.758 58.200 -0.005 0.000 0.982 9 S CB 0.193 63.382 63.200 -0.019 0.000 0.853 9 S HN 0.727 nan 8.310 nan 0.000 0.458 10 S N 0.634 116.334 115.700 0.000 0.000 2.473 10 S HA 0.660 5.126 4.470 -0.007 0.000 0.307 10 S C -1.223 173.393 174.600 0.026 0.000 1.094 10 S CA -0.708 57.503 58.200 0.019 0.000 1.070 10 S CB 1.026 64.229 63.200 0.006 0.000 1.019 10 S HN 0.206 nan 8.310 nan 0.000 0.480 11 L N 4.165 125.415 121.223 0.045 0.000 2.333 11 L HA 0.646 4.981 4.340 -0.007 0.000 0.280 11 L C -0.172 176.734 176.870 0.060 0.000 1.004 11 L CA 0.112 54.974 54.840 0.038 0.000 0.820 11 L CB 1.883 43.953 42.059 0.019 0.000 1.247 11 L HN 0.612 nan 8.230 nan 0.000 0.416 12 S N 2.767 118.504 115.700 0.062 0.000 2.616 12 S HA 0.967 5.432 4.470 -0.007 0.000 0.277 12 S C -0.454 174.182 174.600 0.060 0.000 1.234 12 S CA 0.029 58.286 58.200 0.094 0.000 1.028 12 S CB 1.424 64.701 63.200 0.128 0.000 0.988 12 S HN 0.967 nan 8.310 nan 0.000 0.522 13 A N 1.696 124.553 122.820 0.061 0.000 2.566 13 A HA 0.746 5.062 4.320 -0.007 0.000 0.290 13 A C -1.226 176.372 177.584 0.023 0.000 1.071 13 A CA -0.835 51.218 52.037 0.027 0.000 0.658 13 A CB 0.927 19.928 19.000 0.002 0.000 1.285 13 A HN 0.680 nan 8.150 nan 0.000 0.427 14 S N 0.150 115.851 115.700 0.003 0.000 2.532 14 S HA 0.678 5.143 4.470 -0.007 0.000 0.301 14 S C -0.289 174.302 174.600 -0.014 0.000 1.083 14 S CA -0.764 57.433 58.200 -0.006 0.000 1.025 14 S CB 1.148 64.342 63.200 -0.010 0.000 1.056 14 S HN 0.666 nan 8.310 nan 0.000 0.494 15 L N 2.036 123.250 121.223 -0.015 0.000 2.540 15 L HA 0.326 4.662 4.340 -0.007 0.000 0.276 15 L C 1.358 178.212 176.870 -0.026 0.000 1.212 15 L CA 0.596 55.425 54.840 -0.018 0.000 0.893 15 L CB -0.569 41.482 42.059 -0.013 0.000 1.138 15 L HN 1.189 nan 8.230 nan 0.000 0.491 16 G N 1.886 110.664 108.800 -0.037 0.000 2.149 16 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.235 16 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.235 16 G C -0.373 174.498 174.900 -0.048 0.000 1.018 16 G CA -0.327 44.747 45.100 -0.043 0.000 0.728 16 G HN 0.663 nan 8.290 nan 0.000 0.508 17 D N -0.913 119.454 120.400 -0.055 0.000 2.269 17 D HA 0.552 5.188 4.640 -0.007 0.000 0.244 17 D C 0.569 176.820 176.300 -0.082 0.000 0.992 17 D CA -0.694 53.272 54.000 -0.056 0.000 0.894 17 D CB 0.924 41.698 40.800 -0.043 0.000 1.248 17 D HN 0.335 nan 8.370 nan 0.000 0.468 18 R N 1.383 121.835 120.500 -0.080 0.000 2.296 18 R HA 0.364 4.700 4.340 -0.007 0.000 0.323 18 R C -1.264 174.971 176.300 -0.109 0.000 1.067 18 R CA -0.246 55.792 56.100 -0.103 0.000 0.946 18 R CB 0.170 30.419 30.300 -0.085 0.000 0.991 18 R HN 0.150 nan 8.270 nan 0.000 0.448 19 V N 4.727 124.551 119.914 -0.150 0.000 2.370 19 V HA 0.312 4.428 4.120 -0.007 0.000 0.283 19 V C -0.254 175.726 176.094 -0.189 0.000 1.023 19 V CA -0.516 61.691 62.300 -0.156 0.000 0.857 19 V CB 1.839 33.554 31.823 -0.180 0.000 0.985 19 V HN 0.839 nan 8.190 nan 0.000 0.443 20 T N 6.497 120.962 114.554 -0.148 0.000 2.809 20 T HA 0.647 4.992 4.350 -0.007 0.000 0.284 20 T C -0.357 174.264 174.700 -0.132 0.000 0.992 20 T CA -0.152 61.856 62.100 -0.154 0.000 0.957 20 T CB 1.025 69.831 68.868 -0.102 0.000 0.942 20 T HN 0.367 nan 8.240 nan 0.000 0.439 21 I N 2.297 122.754 120.570 -0.188 0.000 2.377 21 I HA 0.395 4.561 4.170 -0.007 0.000 0.293 21 I C 0.447 176.578 176.117 0.024 0.000 0.987 21 I CA -0.429 60.807 61.300 -0.106 0.000 1.185 21 I CB 1.751 39.621 38.000 -0.217 0.000 1.341 21 I HN 0.508 nan 8.210 nan 0.000 0.455 22 S N 4.120 119.909 115.700 0.148 0.000 2.651 22 S HA 0.560 5.025 4.470 -0.007 0.000 0.291 22 S C -0.955 173.864 174.600 0.365 0.000 1.141 22 S CA -0.537 57.807 58.200 0.239 0.000 1.027 22 S CB 1.771 65.051 63.200 0.133 0.000 1.043 22 S HN 0.734 nan 8.310 nan 0.000 0.530 23 c N 2.720 121.532 118.600 0.353 0.000 2.701 23 c HA 0.707 5.272 4.570 -0.007 0.000 0.336 23 c C -0.974 173.261 174.090 0.242 0.000 1.123 23 c CA -0.589 55.895 56.329 0.259 0.000 1.326 23 c CB 0.777 43.378 42.510 0.152 0.000 1.833 23 c HN 1.011 nan 8.230 nan 0.000 0.473 24 R N 3.966 124.565 120.500 0.165 0.000 2.502 24 R HA 0.717 5.052 4.340 -0.007 0.000 0.300 24 R C -0.423 175.954 176.300 0.127 0.000 0.984 24 R CA -0.115 56.072 56.100 0.146 0.000 0.882 24 R CB 1.730 32.083 30.300 0.090 0.000 1.180 24 R HN 0.952 nan 8.270 nan 0.000 0.444 25 A N 1.668 124.586 122.820 0.164 0.000 2.293 25 A HA 0.262 4.577 4.320 -0.007 0.000 0.302 25 A C 1.007 178.640 177.584 0.082 0.000 1.119 25 A CA -0.236 51.874 52.037 0.122 0.000 0.823 25 A CB 1.098 20.202 19.000 0.174 0.000 1.097 25 A HN 0.913 nan 8.150 nan 0.000 0.491 26 S N 0.105 115.840 115.700 0.059 0.000 2.481 26 S HA 0.042 4.508 4.470 -0.007 0.000 0.231 26 S C 0.576 175.202 174.600 0.044 0.000 0.996 26 S CA 1.035 59.261 58.200 0.044 0.000 0.942 26 S CB -0.513 62.707 63.200 0.033 0.000 0.768 26 S HN 0.942 nan 8.310 nan 0.000 0.520 27 Q N -0.667 119.167 119.800 0.057 0.000 2.814 27 Q HA 0.408 4.744 4.340 -0.007 0.000 0.322 27 Q C -1.956 174.093 176.000 0.081 0.000 0.861 27 Q CA -1.073 54.763 55.803 0.055 0.000 0.773 27 Q CB -0.127 28.638 28.738 0.044 0.000 1.423 27 Q HN -0.006 nan 8.270 nan 0.000 0.495 28 D N 0.612 121.056 120.400 0.073 0.000 2.389 28 D HA 0.114 4.750 4.640 -0.007 0.000 0.263 28 D C 0.285 176.667 176.300 0.135 0.000 1.255 28 D CA 0.252 54.310 54.000 0.096 0.000 0.914 28 D CB 0.424 41.267 40.800 0.072 0.000 1.116 28 D HN 0.581 nan 8.370 nan 0.000 0.502 29 I N 1.664 122.356 120.570 0.203 0.000 3.684 29 I HA -0.089 4.077 4.170 -0.007 0.000 0.304 29 I C 0.771 177.051 176.117 0.272 0.000 1.278 29 I CA -0.086 61.341 61.300 0.212 0.000 1.272 29 I CB -0.225 37.878 38.000 0.171 0.000 1.029 29 I HN 0.336 nan 8.210 nan 0.000 0.458 30 S N 1.701 117.530 115.700 0.214 0.000 3.641 30 S HA -0.243 4.222 4.470 -0.007 0.000 0.346 30 S C 0.551 175.128 174.600 -0.039 0.000 1.074 30 S CA 0.888 59.183 58.200 0.158 0.000 1.026 30 S CB -1.558 61.825 63.200 0.304 0.000 0.908 30 S HN 0.774 nan 8.310 nan 0.000 0.479 31 N N -1.611 117.104 118.700 0.025 0.000 2.782 31 N HA -0.199 4.537 4.740 -0.007 0.000 0.251 31 N C -0.705 174.595 175.510 -0.351 0.000 1.101 31 N CA 1.332 54.288 53.050 -0.157 0.000 0.764 31 N CB -1.464 36.778 38.487 -0.409 0.000 1.122 31 N HN 0.770 nan 8.380 nan 0.000 0.561 32 Y N 0.053 120.346 120.300 -0.011 0.000 2.888 32 Y HA 0.450 4.996 4.550 -0.008 0.000 0.341 32 Y C 0.141 175.945 175.900 -0.160 0.000 1.241 32 Y CA -0.720 57.395 58.100 0.027 0.000 1.440 32 Y CB 0.469 38.972 38.460 0.072 0.000 1.517 32 Y HN 0.121 nan 8.280 nan 0.000 0.518 33 L N 2.316 123.428 121.223 -0.185 0.000 2.365 33 L HA 0.607 4.943 4.340 -0.007 0.000 0.273 33 L C -1.198 175.535 176.870 -0.228 0.000 1.000 33 L CA -0.414 54.200 54.840 -0.377 0.000 0.819 33 L CB 1.137 42.692 42.059 -0.840 0.000 1.284 33 L HN 0.255 nan 8.230 nan 0.000 0.418 34 N N 3.202 121.736 118.700 -0.276 0.000 2.328 34 N HA 0.507 5.243 4.740 -0.007 0.000 0.299 34 N C -1.877 173.377 175.510 -0.427 0.000 1.179 34 N CA -0.231 52.688 53.050 -0.218 0.000 0.793 34 N CB 1.610 40.014 38.487 -0.138 0.000 1.366 34 N HN 0.529 nan 8.380 nan 0.000 0.493 35 W N 0.839 121.972 121.300 -0.278 0.000 2.683 35 W HA 0.439 5.100 4.660 0.002 0.000 0.329 35 W C -0.896 175.408 176.519 -0.357 0.000 1.037 35 W CA -0.520 56.744 57.345 -0.135 0.000 1.232 35 W CB 0.906 30.368 29.460 0.003 0.000 1.390 35 W HN 0.362 nan 8.180 nan 0.000 0.465 36 Y N 1.539 122.113 120.300 0.456 0.000 2.468 36 Y HA 0.419 4.964 4.550 -0.008 0.000 0.342 36 Y C 0.099 176.159 175.900 0.267 0.000 1.021 36 Y CA -1.314 56.961 58.100 0.291 0.000 1.079 36 Y CB 1.927 40.519 38.460 0.220 0.000 1.226 36 Y HN 0.248 nan 8.280 nan 0.000 0.460 37 Q N 3.091 122.998 119.800 0.179 0.000 2.331 37 Q HA 0.303 4.639 4.340 -0.007 0.000 0.267 37 Q C -1.585 174.384 176.000 -0.051 0.000 1.006 37 Q CA -0.852 54.866 55.803 -0.142 0.000 0.818 37 Q CB 1.997 30.553 28.738 -0.304 0.000 1.276 37 Q HN 0.882 nan 8.270 nan 0.000 0.450 38 Q N 4.050 123.824 119.800 -0.044 0.000 2.341 38 Q HA 0.353 4.689 4.340 -0.007 0.000 0.268 38 Q C -1.256 174.733 176.000 -0.019 0.000 1.013 38 Q CA -0.474 55.348 55.803 0.032 0.000 0.798 38 Q CB 1.342 30.189 28.738 0.182 0.000 1.253 38 Q HN 0.464 nan 8.270 nan 0.000 0.457 39 K N 4.137 124.527 120.400 -0.016 0.000 2.154 39 K HA 0.191 4.507 4.320 -0.007 0.000 0.264 39 K C -1.856 174.754 176.600 0.017 0.000 1.008 39 K CA -1.822 54.463 56.287 -0.004 0.000 0.937 39 K CB 0.822 33.323 32.500 0.001 0.000 1.002 39 K HN 0.420 nan 8.250 nan 0.000 0.469 40 P HA -0.218 nan 4.420 nan 0.000 0.219 40 P C 0.099 177.415 177.300 0.026 0.000 1.144 40 P CA 1.332 64.452 63.100 0.033 0.000 0.806 40 P CB 0.041 31.761 31.700 0.033 0.000 0.771 41 D N -1.856 118.554 120.400 0.018 0.000 2.323 41 D HA 0.082 4.717 4.640 -0.007 0.000 0.239 41 D C 1.434 177.738 176.300 0.008 0.000 1.129 41 D CA 0.368 54.376 54.000 0.012 0.000 0.865 41 D CB -1.104 39.701 40.800 0.009 0.000 0.913 41 D HN 0.208 nan 8.370 nan 0.000 0.517 42 G N 0.207 109.013 108.800 0.011 0.000 2.205 42 G HA2 -0.311 3.644 3.960 -0.007 0.000 0.261 42 G HA3 -0.311 3.644 3.960 -0.007 0.000 0.261 42 G C 0.565 175.457 174.900 -0.013 0.000 0.980 42 G CA 0.667 45.768 45.100 0.002 0.000 0.632 42 G HN 0.853 nan 8.290 nan 0.000 0.533 43 T N -0.904 113.645 114.554 -0.008 0.000 2.919 43 T HA 0.592 4.938 4.350 -0.007 0.000 0.302 43 T C 0.174 174.867 174.700 -0.012 0.000 1.031 43 T CA 0.024 62.115 62.100 -0.014 0.000 1.127 43 T CB 2.303 71.167 68.868 -0.006 0.000 0.952 43 T HN 0.937 nan 8.240 nan 0.000 0.540 44 V N 2.875 122.777 119.914 -0.019 0.000 2.715 44 V HA 0.724 4.839 4.120 -0.007 0.000 0.310 44 V C 0.041 176.158 176.094 0.039 0.000 1.054 44 V CA -0.971 61.330 62.300 0.001 0.000 0.928 44 V CB 1.772 33.555 31.823 -0.066 0.000 1.007 44 V HN 1.062 nan 8.190 nan 0.000 0.437 45 K N 2.327 122.779 120.400 0.087 0.000 2.523 45 K HA 0.615 4.931 4.320 -0.007 0.000 0.257 45 K C -1.667 175.020 176.600 0.144 0.000 0.932 45 K CA -0.848 55.489 56.287 0.083 0.000 0.812 45 K CB 2.539 35.046 32.500 0.013 0.000 1.326 45 K HN 0.588 nan 8.250 nan 0.000 0.433 46 L N 4.984 126.285 121.223 0.130 0.000 2.349 46 L HA 0.258 4.593 4.340 -0.007 0.000 0.275 46 L C -0.096 176.745 176.870 -0.048 0.000 1.115 46 L CA 0.256 55.120 54.840 0.039 0.000 0.820 46 L CB 0.607 42.697 42.059 0.051 0.000 1.135 46 L HN 0.815 nan 8.230 nan 0.000 0.445 47 L N 4.520 125.684 121.223 -0.098 0.000 2.488 47 L HA 0.364 4.699 4.340 -0.007 0.000 0.186 47 L C 0.192 176.997 176.870 -0.109 0.000 1.124 47 L CA 0.116 54.863 54.840 -0.156 0.000 0.838 47 L CB 0.241 42.188 42.059 -0.186 0.000 1.107 47 L HN 0.488 nan 8.230 nan 0.000 0.494 48 I N -1.232 119.335 120.570 -0.005 0.000 2.785 48 I HA 0.299 4.465 4.170 -0.007 0.000 0.302 48 I C -1.284 174.947 176.117 0.190 0.000 1.069 48 I CA -0.894 60.441 61.300 0.058 0.000 1.045 48 I CB 2.450 40.485 38.000 0.058 0.000 1.236 48 I HN 0.013 nan 8.210 nan 0.000 0.429 49 Y N 2.751 123.084 120.300 0.055 0.000 2.644 49 Y HA 0.571 5.116 4.550 -0.009 0.000 0.338 49 Y C -0.818 175.186 175.900 0.174 0.000 1.119 49 Y CA -1.906 56.241 58.100 0.078 0.000 1.060 49 Y CB 0.399 38.902 38.460 0.072 0.000 1.294 49 Y HN 0.519 nan 8.280 nan 0.000 0.472 50 Y N 1.714 122.096 120.300 0.137 0.000 2.789 50 Y HA -0.185 4.361 4.550 -0.007 0.000 0.100 50 Y C 0.977 176.837 175.900 -0.066 0.000 1.859 50 Y CA 1.530 59.638 58.100 0.012 0.000 1.160 50 Y CB -1.359 37.083 38.460 -0.031 0.000 1.799 50 Y HN 1.455 nan 8.280 nan 0.000 0.304 51 T N 3.270 117.628 114.554 -0.327 0.000 3.830 51 T HA -0.219 4.127 4.350 -0.007 0.000 0.351 51 T C 0.425 175.083 174.700 -0.069 0.000 0.758 51 T CA 2.071 64.004 62.100 -0.279 0.000 1.857 51 T CB -1.420 67.170 68.868 -0.462 0.000 1.864 51 T HN 2.131 nan 8.240 nan 0.000 0.772 52 S N -0.811 114.903 115.700 0.023 0.000 3.918 52 S HA -0.092 4.373 4.470 -0.007 0.000 0.653 52 S C 0.502 175.094 174.600 -0.013 0.000 1.661 52 S CA 0.662 58.939 58.200 0.128 0.000 1.805 52 S CB -0.578 62.758 63.200 0.226 0.000 0.331 52 S HN 1.087 nan 8.310 nan 0.000 1.611 53 R N -0.652 119.853 120.500 0.009 0.000 1.188 53 R HA -0.208 4.128 4.340 -0.007 0.000 0.019 53 R C -0.273 176.046 176.300 0.032 0.000 0.960 53 R CA 2.103 58.210 56.100 0.012 0.000 1.987 53 R CB -1.823 28.455 30.300 -0.037 0.000 0.134 53 R HN 0.781 nan 8.270 nan 0.000 0.732 54 L N 3.256 124.395 121.223 -0.139 0.000 2.500 54 L HA 0.122 4.457 4.340 -0.007 0.000 0.272 54 L C 1.185 177.963 176.870 -0.153 0.000 1.149 54 L CA 0.166 54.832 54.840 -0.290 0.000 0.897 54 L CB 0.308 41.804 42.059 -0.939 0.000 1.178 54 L HN 0.290 nan 8.230 nan 0.000 0.473 55 H N 1.041 120.089 119.070 -0.036 0.000 2.136 55 H HA 0.192 4.743 4.556 -0.009 0.000 0.311 55 H C 0.803 176.275 175.328 0.240 0.000 1.737 55 H CA 0.181 56.289 56.048 0.100 0.000 1.439 55 H CB 0.966 30.777 29.762 0.082 0.000 1.733 55 H HN 0.582 nan 8.280 nan 0.000 0.637 56 S N -2.964 112.917 115.700 0.302 0.000 2.874 56 S HA 0.255 4.720 4.470 -0.007 0.000 0.271 56 S C 0.915 175.606 174.600 0.151 0.000 1.061 56 S CA 0.428 58.757 58.200 0.214 0.000 1.029 56 S CB 0.614 63.892 63.200 0.131 0.000 0.925 56 S HN 0.921 nan 8.310 nan 0.000 0.459 57 G N 1.296 110.186 108.800 0.150 0.000 4.611 57 G HA2 0.140 4.096 3.960 -0.007 0.000 0.220 57 G HA3 0.140 4.096 3.960 -0.007 0.000 0.220 57 G C -0.023 174.947 174.900 0.117 0.000 0.717 57 G CA 0.237 45.405 45.100 0.113 0.000 0.953 57 G HN 1.046 nan 8.290 nan 0.000 0.728 58 V N -0.633 119.370 119.914 0.149 0.000 3.214 58 V HA 0.821 4.936 4.120 -0.007 0.000 0.306 58 V C -1.999 174.259 176.094 0.273 0.000 1.078 58 V CA -1.844 60.541 62.300 0.141 0.000 1.077 58 V CB 0.841 32.653 31.823 -0.019 0.000 1.121 58 V HN -0.012 nan 8.190 nan 0.000 0.468 59 P HA 0.161 nan 4.420 nan 0.000 0.268 59 P C 0.908 178.418 177.300 0.350 0.000 1.208 59 P CA 0.604 63.883 63.100 0.298 0.000 0.777 59 P CB 0.620 32.511 31.700 0.317 0.000 0.875 60 S N 2.946 118.748 115.700 0.171 0.000 2.419 60 S HA -0.225 4.241 4.470 -0.007 0.000 0.233 60 S C 1.663 176.340 174.600 0.128 0.000 1.016 60 S CA 0.737 58.992 58.200 0.092 0.000 0.974 60 S CB -0.680 62.522 63.200 0.002 0.000 0.786 60 S HN 0.559 nan 8.310 nan 0.000 0.492 61 R N 0.897 121.438 120.500 0.069 0.000 2.127 61 R HA -0.048 4.288 4.340 -0.007 0.000 0.238 61 R C -0.200 176.009 176.300 -0.152 0.000 1.134 61 R CA 0.727 56.774 56.100 -0.088 0.000 0.975 61 R CB -1.039 29.133 30.300 -0.213 0.000 0.865 61 R HN 0.449 nan 8.270 nan 0.000 0.447 62 F N 2.545 122.549 119.950 0.090 0.000 2.502 62 F HA 0.124 4.652 4.527 0.001 0.000 0.371 62 F C 0.967 176.800 175.800 0.055 0.000 1.083 62 F CA 0.263 58.265 58.000 0.005 0.000 1.174 62 F CB 0.988 39.950 39.000 -0.062 0.000 1.096 62 F HN 0.106 nan 8.300 nan 0.000 0.545 63 S N 2.823 118.566 115.700 0.072 0.000 2.671 63 S HA 0.970 5.436 4.470 -0.007 0.000 0.299 63 S C -0.513 174.065 174.600 -0.037 0.000 1.116 63 S CA -0.331 57.915 58.200 0.078 0.000 0.912 63 S CB 2.109 65.321 63.200 0.021 0.000 1.130 63 S HN 0.926 nan 8.310 nan 0.000 0.501 64 G N 0.494 109.289 108.800 -0.009 0.000 2.768 64 G HA2 0.594 4.550 3.960 -0.007 0.000 0.297 64 G HA3 0.594 4.550 3.960 -0.007 0.000 0.297 64 G C -0.888 174.034 174.900 0.036 0.000 1.430 64 G CA -0.001 45.083 45.100 -0.027 0.000 1.030 64 G HN 1.536 nan 8.290 nan 0.000 0.553 65 S N 0.055 115.798 115.700 0.073 0.000 2.705 65 S HA 1.004 5.470 4.470 -0.007 0.000 0.280 65 S C -0.065 174.626 174.600 0.151 0.000 1.174 65 S CA 0.108 58.354 58.200 0.076 0.000 0.823 65 S CB 1.800 65.011 63.200 0.019 0.000 1.162 65 S HN 2.688 nan 8.310 nan 0.000 0.487 66 G N -0.102 108.739 108.800 0.067 0.000 2.326 66 G HA2 0.493 4.449 3.960 -0.007 0.000 0.413 66 G HA3 0.493 4.449 3.960 -0.007 0.000 0.413 66 G C -0.865 173.924 174.900 -0.184 0.000 1.444 66 G CA -0.078 44.984 45.100 -0.063 0.000 1.002 66 G HN 2.105 nan 8.290 nan 0.000 0.649 67 S N -0.937 114.473 115.700 -0.483 0.000 2.570 67 S HA 0.908 5.373 4.470 -0.007 0.000 0.270 67 S C 1.195 175.552 174.600 -0.405 0.000 1.149 67 S CA 0.539 58.552 58.200 -0.313 0.000 0.837 67 S CB 1.390 64.498 63.200 -0.155 0.000 1.124 67 S HN 2.863 nan 8.310 nan 0.000 0.465 68 G N 1.642 110.357 108.800 -0.143 0.000 3.773 68 G HA2 -0.397 3.559 3.960 -0.007 0.000 0.355 68 G HA3 -0.397 3.559 3.960 -0.007 0.000 0.355 68 G C 0.941 175.815 174.900 -0.044 0.000 1.323 68 G CA 1.534 46.598 45.100 -0.060 0.000 1.103 68 G HN 1.345 nan 8.290 nan 0.000 0.716 69 T N 0.659 115.107 114.554 -0.177 0.000 2.964 69 T HA 0.278 4.624 4.350 -0.007 0.000 0.249 69 T C 0.053 174.640 174.700 -0.189 0.000 1.000 69 T CA 0.675 62.737 62.100 -0.064 0.000 0.992 69 T CB 0.183 69.047 68.868 -0.007 0.000 1.087 69 T HN 0.469 nan 8.240 nan 0.000 0.489 70 D N 0.683 120.807 120.400 -0.459 0.000 2.192 70 D HA 0.537 5.172 4.640 -0.007 0.000 0.246 70 D C -1.012 174.877 176.300 -0.684 0.000 1.042 70 D CA -0.141 53.656 54.000 -0.339 0.000 0.847 70 D CB 1.480 42.183 40.800 -0.161 0.000 1.186 70 D HN 0.233 nan 8.370 nan 0.000 0.461 71 Y N -0.475 119.882 120.300 0.095 0.000 2.715 71 Y HA 0.533 5.078 4.550 -0.009 0.000 0.331 71 Y C 0.135 176.187 175.900 0.253 0.000 1.197 71 Y CA -0.892 57.302 58.100 0.156 0.000 1.079 71 Y CB 1.668 40.233 38.460 0.175 0.000 1.298 71 Y HN 0.355 nan 8.280 nan 0.000 0.477 72 S N 0.303 116.304 115.700 0.503 0.000 2.614 72 S HA 0.583 5.049 4.470 -0.007 0.000 0.280 72 S C -2.469 172.092 174.600 -0.065 0.000 1.111 72 S CA -0.812 57.564 58.200 0.292 0.000 0.847 72 S CB 1.272 64.532 63.200 0.100 0.000 1.079 72 S HN 0.876 nan 8.310 nan 0.000 0.452 73 L N 1.787 122.661 121.223 -0.582 0.000 2.329 73 L HA 0.883 5.218 4.340 -0.007 0.000 0.279 73 L C -0.803 175.787 176.870 -0.467 0.000 1.014 73 L CA 0.256 54.600 54.840 -0.826 0.000 0.814 73 L CB 2.121 43.215 42.059 -1.609 0.000 1.257 73 L HN 0.941 nan 8.230 nan 0.000 0.424 74 T N 5.945 120.308 114.554 -0.318 0.000 2.848 74 T HA 0.514 4.860 4.350 -0.007 0.000 0.285 74 T C 0.117 174.642 174.700 -0.291 0.000 0.995 74 T CA -0.140 61.806 62.100 -0.258 0.000 0.970 74 T CB 1.240 70.007 68.868 -0.170 0.000 0.976 74 T HN 0.463 nan 8.240 nan 0.000 0.441 75 I N 3.153 123.511 120.570 -0.353 0.000 2.966 75 I HA 0.082 4.248 4.170 -0.007 0.000 0.323 75 I C 2.000 177.915 176.117 -0.337 0.000 1.253 75 I CA -0.353 60.649 61.300 -0.498 0.000 1.089 75 I CB -0.013 37.644 38.000 -0.572 0.000 1.812 75 I HN 0.884 nan 8.210 nan 0.000 0.534 76 S N 2.316 117.871 115.700 -0.241 0.000 2.652 76 S HA -0.335 4.130 4.470 -0.007 0.000 0.326 76 S C 0.945 175.458 174.600 -0.145 0.000 1.305 76 S CA 2.305 60.409 58.200 -0.160 0.000 1.109 76 S CB -0.455 62.670 63.200 -0.125 0.000 1.096 76 S HN 0.739 nan 8.310 nan 0.000 0.449 77 N N 0.364 118.959 118.700 -0.174 0.000 2.594 77 N HA 0.365 5.100 4.740 -0.007 0.000 0.280 77 N C -1.058 174.361 175.510 -0.152 0.000 1.156 77 N CA -0.672 52.300 53.050 -0.130 0.000 0.831 77 N CB 1.159 39.590 38.487 -0.094 0.000 1.379 77 N HN 0.391 nan 8.380 nan 0.000 0.536 78 L N 1.689 122.833 121.223 -0.131 0.000 2.467 78 L HA 0.446 4.782 4.340 -0.007 0.000 0.270 78 L C 0.149 176.986 176.870 -0.055 0.000 1.205 78 L CA 0.687 55.461 54.840 -0.109 0.000 0.828 78 L CB 0.433 42.445 42.059 -0.079 0.000 1.101 78 L HN 0.675 nan 8.230 nan 0.000 0.479 79 E N 0.539 120.728 120.200 -0.018 0.000 2.408 79 E HA 0.169 4.515 4.350 -0.007 0.000 0.275 79 E C -0.288 176.339 176.600 0.045 0.000 0.935 79 E CA -0.666 55.744 56.400 0.016 0.000 0.775 79 E CB 1.760 31.477 29.700 0.029 0.000 1.277 79 E HN 0.636 nan 8.360 nan 0.000 0.455 80 Q N 1.712 121.534 119.800 0.036 0.000 2.012 80 Q HA -0.297 4.038 4.340 -0.007 0.000 0.211 80 Q C 1.267 177.306 176.000 0.066 0.000 1.009 80 Q CA 2.849 58.676 55.803 0.040 0.000 0.866 80 Q CB -0.235 28.518 28.738 0.026 0.000 0.945 80 Q HN 0.682 nan 8.270 nan 0.000 0.414 81 E N -0.831 119.413 120.200 0.073 0.000 2.393 81 E HA -0.205 4.140 4.350 -0.007 0.000 0.201 81 E C 0.665 177.351 176.600 0.143 0.000 1.025 81 E CA 1.352 57.807 56.400 0.093 0.000 0.856 81 E CB -0.234 29.521 29.700 0.092 0.000 0.771 81 E HN 0.399 nan 8.360 nan 0.000 0.526 82 D N 0.408 120.911 120.400 0.172 0.000 2.340 82 D HA 0.063 4.698 4.640 -0.007 0.000 0.220 82 D C 0.049 176.517 176.300 0.281 0.000 1.039 82 D CA 0.105 54.273 54.000 0.282 0.000 0.866 82 D CB 0.200 41.143 40.800 0.240 0.000 0.913 82 D HN 0.198 nan 8.370 nan 0.000 0.523 83 I N 1.813 122.487 120.570 0.173 0.000 2.406 83 I HA 0.367 4.533 4.170 -0.007 0.000 0.293 83 I C 0.652 176.851 176.117 0.137 0.000 1.101 83 I CA -0.154 61.240 61.300 0.156 0.000 1.334 83 I CB -0.535 37.521 38.000 0.093 0.000 1.421 83 I HN -0.153 nan 8.210 nan 0.000 0.513 84 A N 5.204 128.128 122.820 0.173 0.000 2.483 84 A HA 0.693 5.009 4.320 -0.007 0.000 0.306 84 A C -0.573 177.028 177.584 0.029 0.000 1.137 84 A CA -0.537 51.521 52.037 0.034 0.000 0.626 84 A CB 0.994 19.928 19.000 -0.110 0.000 1.352 84 A HN 0.391 nan 8.150 nan 0.000 0.508 85 T N 1.091 115.591 114.554 -0.091 0.000 2.795 85 T HA 0.614 4.960 4.350 -0.007 0.000 0.282 85 T C -1.541 173.013 174.700 -0.243 0.000 0.980 85 T CA 0.406 62.447 62.100 -0.099 0.000 1.012 85 T CB 0.109 68.903 68.868 -0.123 0.000 0.936 85 T HN 0.326 nan 8.240 nan 0.000 0.457 86 Y N 2.478 122.726 120.300 -0.087 0.000 2.335 86 Y HA 0.595 5.134 4.550 -0.017 0.000 0.338 86 Y C -0.334 175.600 175.900 0.057 0.000 0.977 86 Y CA -1.375 56.802 58.100 0.129 0.000 1.114 86 Y CB 0.861 39.454 38.460 0.221 0.000 1.182 86 Y HN 0.550 nan 8.280 nan 0.000 0.463 87 F N 2.156 122.393 119.950 0.477 0.000 2.522 87 F HA 0.657 5.181 4.527 -0.004 0.000 0.324 87 F C 0.175 176.147 175.800 0.287 0.000 1.077 87 F CA -1.106 57.113 58.000 0.365 0.000 0.944 87 F CB 1.233 40.410 39.000 0.295 0.000 1.175 87 F HN 0.531 nan 8.300 nan 0.000 0.468 88 c N 1.060 119.699 118.600 0.064 0.000 2.401 88 c HA 0.839 5.405 4.570 -0.007 0.000 0.356 88 c C -0.765 173.234 174.090 -0.153 0.000 1.192 88 c CA -0.588 55.377 56.329 -0.607 0.000 2.028 88 c CB 1.651 43.353 42.510 -1.346 0.000 2.344 88 c HN 0.878 nan 8.230 nan 0.000 0.525 89 Q N 1.502 121.123 119.800 -0.299 0.000 2.313 89 Q HA 0.322 4.658 4.340 -0.007 0.000 0.255 89 Q C -1.558 174.258 176.000 -0.308 0.000 0.944 89 Q CA 0.054 55.675 55.803 -0.305 0.000 0.881 89 Q CB 2.109 30.597 28.738 -0.417 0.000 1.375 89 Q HN 1.015 nan 8.270 nan 0.000 0.422 90 Q N 1.348 120.982 119.800 -0.277 0.000 2.267 90 Q HA 0.634 4.969 4.340 -0.007 0.000 0.255 90 Q C 0.184 176.087 176.000 -0.161 0.000 0.923 90 Q CA 0.154 55.841 55.803 -0.193 0.000 0.925 90 Q CB 1.343 30.000 28.738 -0.134 0.000 1.195 90 Q HN 0.671 nan 8.270 nan 0.000 0.417 91 G N 2.239 110.989 108.800 -0.084 0.000 3.993 91 G HA2 0.007 3.962 3.960 -0.007 0.000 0.294 91 G HA3 0.007 3.962 3.960 -0.007 0.000 0.294 91 G C 0.329 175.143 174.900 -0.143 0.000 1.043 91 G CA -0.141 44.898 45.100 -0.101 0.000 0.839 91 G HN 0.636 nan 8.290 nan 0.000 0.516 92 N N 0.806 119.450 118.700 -0.094 0.000 2.124 92 N HA 0.133 4.869 4.740 -0.007 0.000 0.188 92 N C 1.329 176.766 175.510 -0.121 0.000 1.045 92 N CA 1.786 54.761 53.050 -0.126 0.000 0.846 92 N CB -0.099 38.413 38.487 0.042 0.000 1.020 92 N HN 0.320 nan 8.380 nan 0.000 0.432 93 T N -0.066 114.446 114.554 -0.070 0.000 2.952 93 T HA 0.594 4.940 4.350 -0.007 0.000 0.286 93 T C -0.574 174.086 174.700 -0.066 0.000 1.024 93 T CA -0.557 61.507 62.100 -0.059 0.000 1.029 93 T CB 0.612 69.462 68.868 -0.030 0.000 1.094 93 T HN 0.087 nan 8.240 nan 0.000 0.515 94 L N 2.780 123.969 121.223 -0.055 0.000 2.322 94 L HA 0.539 4.875 4.340 -0.007 0.000 0.279 94 L C -1.612 175.236 176.870 -0.036 0.000 1.036 94 L CA -1.311 53.498 54.840 -0.052 0.000 0.807 94 L CB 1.588 43.619 42.059 -0.047 0.000 1.226 94 L HN 0.577 nan 8.230 nan 0.000 0.433 95 P HA 0.211 nan 4.420 nan 0.000 0.275 95 P C -1.131 176.132 177.300 -0.062 0.000 1.228 95 P CA -0.678 62.398 63.100 -0.040 0.000 0.786 95 P CB 0.596 32.283 31.700 -0.022 0.000 0.927 96 R N 1.496 121.943 120.500 -0.087 0.000 2.502 96 R HA 0.211 4.547 4.340 -0.007 0.000 0.292 96 R C 0.261 176.450 176.300 -0.186 0.000 0.998 96 R CA 0.232 56.238 56.100 -0.157 0.000 1.056 96 R CB -0.835 29.351 30.300 -0.190 0.000 0.939 96 R HN 0.516 nan 8.270 nan 0.000 0.411 97 T N 0.665 115.082 114.554 -0.228 0.000 2.912 97 T HA 0.641 4.987 4.350 -0.007 0.000 0.288 97 T C -0.167 174.341 174.700 -0.320 0.000 1.030 97 T CA -0.667 61.331 62.100 -0.170 0.000 1.020 97 T CB 1.100 69.931 68.868 -0.061 0.000 1.056 97 T HN 0.330 nan 8.240 nan 0.000 0.480 98 F N -0.143 119.795 119.950 -0.020 0.000 2.572 98 F HA 0.741 5.263 4.527 -0.008 0.000 0.342 98 F C 1.140 176.972 175.800 0.054 0.000 1.064 98 F CA -0.569 57.437 58.000 0.010 0.000 1.008 98 F CB 1.398 40.386 39.000 -0.020 0.000 1.303 98 F HN 0.901 nan 8.300 nan 0.000 0.492 99 G N -0.571 108.442 108.800 0.355 0.000 2.557 99 G HA2 0.426 4.382 3.960 -0.007 0.000 0.302 99 G HA3 0.426 4.382 3.960 -0.007 0.000 0.302 99 G C 0.797 175.881 174.900 0.306 0.000 1.311 99 G CA -0.290 44.952 45.100 0.238 0.000 1.030 99 G HN 0.861 nan 8.290 nan 0.000 0.509 100 G N -1.601 107.314 108.800 0.192 0.000 2.464 100 G HA2 0.449 4.405 3.960 -0.007 0.000 0.217 100 G HA3 0.449 4.405 3.960 -0.007 0.000 0.217 100 G C 0.991 175.948 174.900 0.095 0.000 1.138 100 G CA 1.067 46.264 45.100 0.162 0.000 0.793 100 G HN 2.023 nan 8.290 nan 0.000 0.539 101 G N -2.214 106.571 108.800 -0.024 0.000 2.612 101 G HA2 0.276 4.232 3.960 -0.007 0.000 0.686 101 G HA3 0.276 4.232 3.960 -0.007 0.000 0.686 101 G C -0.673 174.117 174.900 -0.184 0.000 1.274 101 G CA -0.327 44.505 45.100 -0.447 0.000 0.849 101 G HN 0.774 nan 8.290 nan 0.000 0.595 102 T N 0.686 115.140 114.554 -0.167 0.000 3.170 102 T HA 0.495 4.841 4.350 -0.007 0.000 0.315 102 T C -0.399 174.329 174.700 0.047 0.000 0.967 102 T CA -0.610 61.488 62.100 -0.003 0.000 1.024 102 T CB 1.610 70.529 68.868 0.085 0.000 1.018 102 T HN 0.770 nan 8.240 nan 0.000 0.449 103 K N 4.455 124.874 120.400 0.031 0.000 2.248 103 K HA 0.509 4.825 4.320 -0.007 0.000 0.281 103 K C -0.138 176.529 176.600 0.111 0.000 1.054 103 K CA -0.821 55.512 56.287 0.077 0.000 0.903 103 K CB 0.168 32.702 32.500 0.057 0.000 1.077 103 K HN 0.488 nan 8.250 nan 0.000 0.474 104 L N 3.085 124.401 121.223 0.156 0.000 2.475 104 L HA 0.421 4.757 4.340 -0.007 0.000 0.253 104 L C 0.158 177.109 176.870 0.134 0.000 1.198 104 L CA -0.388 54.532 54.840 0.134 0.000 0.814 104 L CB 0.655 42.806 42.059 0.155 0.000 1.134 104 L HN 0.879 nan 8.230 nan 0.000 0.478 105 E N -0.189 120.089 120.200 0.130 0.000 2.388 105 E HA 0.392 4.737 4.350 -0.007 0.000 0.282 105 E C -1.537 175.144 176.600 0.136 0.000 1.026 105 E CA -0.772 55.722 56.400 0.157 0.000 0.820 105 E CB 1.027 30.879 29.700 0.254 0.000 1.226 105 E HN 0.200 nan 8.360 nan 0.000 0.432 106 I N 1.945 122.575 120.570 0.101 0.000 2.474 106 I HA 0.178 4.344 4.170 -0.007 0.000 0.287 106 I C 0.429 176.579 176.117 0.056 0.000 1.048 106 I CA -0.410 60.920 61.300 0.051 0.000 1.383 106 I CB 0.721 38.715 38.000 -0.011 0.000 1.412 106 I HN 0.597 nan 8.210 nan 0.000 0.531 107 K N 6.348 126.769 120.400 0.033 0.000 2.383 107 K HA 0.182 4.497 4.320 -0.007 0.000 0.286 107 K C 0.160 176.632 176.600 -0.214 0.000 1.051 107 K CA -0.190 56.107 56.287 0.016 0.000 0.974 107 K CB 0.994 33.523 32.500 0.048 0.000 0.968 107 K HN 0.464 nan 8.250 nan 0.000 0.475 108 R N 1.448 121.554 120.500 -0.657 0.000 2.892 108 R HA 0.484 4.820 4.340 -0.007 0.000 0.265 108 R C -1.170 174.807 176.300 -0.539 0.000 1.025 108 R CA -0.637 55.037 56.100 -0.710 0.000 0.982 108 R CB 1.840 31.553 30.300 -0.979 0.000 1.185 108 R HN 0.674 nan 8.270 nan 0.000 0.484 109 A N 1.978 124.663 122.820 -0.224 0.000 2.354 109 A HA 0.230 4.545 4.320 -0.007 0.000 0.269 109 A C -0.482 177.181 177.584 0.131 0.000 1.109 109 A CA -0.463 51.571 52.037 -0.005 0.000 0.800 109 A CB 0.270 19.275 19.000 0.008 0.000 1.045 109 A HN 0.731 nan 8.150 nan 0.000 0.489 110 D N 0.458 121.037 120.400 0.298 0.000 2.515 110 D HA 0.195 4.831 4.640 -0.007 0.000 0.230 110 D C 0.986 177.448 176.300 0.271 0.000 1.181 110 D CA 1.369 55.600 54.000 0.385 0.000 0.875 110 D CB 0.823 41.786 40.800 0.271 0.000 1.213 110 D HN 0.605 nan 8.370 nan 0.000 0.478 111 A N 0.896 123.899 122.820 0.305 0.000 1.853 111 A HA 0.581 4.897 4.320 -0.007 0.000 0.204 111 A C 0.209 177.880 177.584 0.145 0.000 1.724 111 A CA 1.144 53.297 52.037 0.193 0.000 1.105 111 A CB 0.150 19.255 19.000 0.175 0.000 1.101 111 A HN 1.350 nan 8.150 nan 0.000 0.495 112 A N -0.585 122.307 122.820 0.120 0.000 2.435 112 A HA 0.250 4.566 4.320 -0.007 0.000 0.686 112 A C -3.078 174.506 177.584 -0.001 0.000 0.138 112 A CA -0.102 51.940 52.037 0.008 0.000 0.024 112 A CB -1.849 17.189 19.000 0.063 0.000 3.974 112 A HN 0.494 nan 8.150 nan 0.000 0.548 113 P HA 0.437 nan 4.420 nan 0.000 0.279 113 P C -0.030 177.298 177.300 0.047 0.000 1.239 113 P CA 0.221 63.347 63.100 0.044 0.000 0.789 113 P CB 0.958 32.600 31.700 -0.095 0.000 0.933 114 T N 2.155 116.766 114.554 0.095 0.000 2.856 114 T HA 0.313 4.659 4.350 -0.007 0.000 0.292 114 T C 0.110 174.867 174.700 0.094 0.000 0.980 114 T CA -0.168 61.978 62.100 0.077 0.000 1.091 114 T CB 0.499 69.415 68.868 0.079 0.000 0.936 114 T HN 0.139 nan 8.240 nan 0.000 0.503 115 V N 3.138 123.090 119.914 0.063 0.000 2.540 115 V HA 0.607 4.723 4.120 -0.007 0.000 0.302 115 V C -0.339 175.788 176.094 0.054 0.000 1.035 115 V CA -0.708 61.629 62.300 0.061 0.000 0.873 115 V CB 2.140 33.959 31.823 -0.007 0.000 0.992 115 V HN 0.975 nan 8.190 nan 0.000 0.428 116 S N 5.051 120.816 115.700 0.108 0.000 2.571 116 S HA 0.693 5.158 4.470 -0.007 0.000 0.284 116 S C -0.740 173.811 174.600 -0.082 0.000 1.128 116 S CA -0.409 57.788 58.200 -0.004 0.000 0.970 116 S CB 1.983 65.293 63.200 0.184 0.000 1.039 116 S HN 0.693 nan 8.310 nan 0.000 0.485 117 I N 2.732 123.099 120.570 -0.337 0.000 2.530 117 I HA 0.696 4.862 4.170 -0.007 0.000 0.297 117 I C -1.928 173.869 176.117 -0.532 0.000 1.011 117 I CA -1.092 60.107 61.300 -0.168 0.000 1.107 117 I CB 1.004 39.027 38.000 0.038 0.000 1.285 117 I HN 0.556 nan 8.210 nan 0.000 0.436 118 F N 7.209 127.165 119.950 0.010 0.000 2.539 118 F HA 0.563 5.085 4.527 -0.008 0.000 0.318 118 F C -2.299 173.370 175.800 -0.219 0.000 1.135 118 F CA -2.362 55.562 58.000 -0.128 0.000 0.915 118 F CB 1.412 40.364 39.000 -0.080 0.000 1.176 118 F HN 0.235 nan 8.300 nan 0.000 0.440 119 P HA 0.285 nan 4.420 nan 0.000 0.276 119 P C -2.710 174.473 177.300 -0.196 0.000 1.252 119 P CA -1.718 61.122 63.100 -0.433 0.000 0.802 119 P CB 0.281 31.449 31.700 -0.887 0.000 1.035 120 P HA -0.022 nan 4.420 nan 0.000 0.267 120 P C 0.372 177.588 177.300 -0.139 0.000 1.201 120 P CA 0.393 63.339 63.100 -0.257 0.000 0.775 120 P CB 0.070 31.492 31.700 -0.463 0.000 0.854 121 S N 0.281 115.919 115.700 -0.103 0.000 2.614 121 S HA 0.124 4.590 4.470 -0.007 0.000 0.265 121 S C 1.550 176.125 174.600 -0.041 0.000 1.303 121 S CA 0.154 58.320 58.200 -0.058 0.000 1.000 121 S CB 0.859 64.029 63.200 -0.050 0.000 0.935 121 S HN 0.405 nan 8.310 nan 0.000 0.551 122 S N 0.934 116.623 115.700 -0.018 0.000 2.348 122 S HA -0.156 4.310 4.470 -0.007 0.000 0.221 122 S C 1.851 176.445 174.600 -0.009 0.000 1.033 122 S CA 1.511 59.710 58.200 -0.002 0.000 1.010 122 S CB -1.001 62.202 63.200 0.005 0.000 0.891 122 S HN 0.816 nan 8.310 nan 0.000 0.442 123 E N 0.987 121.177 120.200 -0.015 0.000 2.086 123 E HA -0.317 4.029 4.350 -0.007 0.000 0.200 123 E C 2.233 178.818 176.600 -0.024 0.000 1.012 123 E CA 1.589 57.979 56.400 -0.018 0.000 0.812 123 E CB -0.721 28.967 29.700 -0.020 0.000 0.743 123 E HN 0.738 nan 8.360 nan 0.000 0.453 124 Q N 0.842 120.619 119.800 -0.039 0.000 2.167 124 Q HA -0.097 4.239 4.340 -0.007 0.000 0.202 124 Q C 2.490 178.464 176.000 -0.042 0.000 0.970 124 Q CA 0.525 56.298 55.803 -0.049 0.000 0.855 124 Q CB 0.003 28.695 28.738 -0.076 0.000 0.911 124 Q HN 0.314 nan 8.270 nan 0.000 0.438 125 L N 0.317 121.519 121.223 -0.035 0.000 1.989 125 L HA -0.203 4.132 4.340 -0.007 0.000 0.211 125 L C 2.756 179.629 176.870 0.006 0.000 1.071 125 L CA 1.865 56.700 54.840 -0.008 0.000 0.749 125 L CB -0.814 41.258 42.059 0.022 0.000 0.890 125 L HN 0.374 nan 8.230 nan 0.000 0.431 126 T N -2.564 111.992 114.554 0.004 0.000 3.052 126 T HA -0.152 4.193 4.350 -0.007 0.000 0.270 126 T C 1.722 176.423 174.700 0.001 0.000 1.147 126 T CA 1.321 63.424 62.100 0.006 0.000 1.089 126 T CB -0.236 68.634 68.868 0.004 0.000 0.875 126 T HN 0.401 nan 8.240 nan 0.000 0.541 127 S N -1.104 114.592 115.700 -0.007 0.000 2.556 127 S HA 0.446 4.911 4.470 -0.007 0.000 0.216 127 S C 1.829 176.424 174.600 -0.008 0.000 0.970 127 S CA 0.708 58.901 58.200 -0.010 0.000 0.912 127 S CB -0.569 62.620 63.200 -0.019 0.000 0.790 127 S HN 1.089 nan 8.310 nan 0.000 0.504 128 G N 0.080 108.879 108.800 -0.001 0.000 2.284 128 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.247 128 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.247 128 G C 0.517 175.417 174.900 0.000 0.000 1.012 128 G CA -0.007 45.097 45.100 0.006 0.000 0.618 128 G HN 1.168 nan 8.290 nan 0.000 0.521 129 G N -0.438 108.349 108.800 -0.022 0.000 2.488 129 G HA2 0.835 4.791 3.960 -0.007 0.000 0.318 129 G HA3 0.835 4.791 3.960 -0.007 0.000 0.318 129 G C -0.315 174.535 174.900 -0.083 0.000 1.188 129 G CA 0.176 45.250 45.100 -0.043 0.000 0.944 129 G HN 1.669 nan 8.290 nan 0.000 0.495 130 A N 0.037 122.777 122.820 -0.133 0.000 2.429 130 A HA 0.722 5.037 4.320 -0.007 0.000 0.289 130 A C -0.473 176.933 177.584 -0.296 0.000 1.043 130 A CA -0.458 51.417 52.037 -0.269 0.000 0.722 130 A CB 1.577 20.332 19.000 -0.409 0.000 1.243 130 A HN 0.762 nan 8.150 nan 0.000 0.415 131 S N 0.802 116.325 115.700 -0.295 0.000 2.519 131 S HA 0.596 5.062 4.470 -0.007 0.000 0.309 131 S C -0.568 173.875 174.600 -0.261 0.000 1.100 131 S CA -0.476 57.568 58.200 -0.261 0.000 1.059 131 S CB 1.576 64.666 63.200 -0.184 0.000 1.008 131 S HN 0.760 nan 8.310 nan 0.000 0.478 132 V N 4.077 123.832 119.914 -0.266 0.000 2.313 132 V HA 0.405 4.520 4.120 -0.007 0.000 0.278 132 V C 0.003 176.133 176.094 0.059 0.000 1.017 132 V CA -0.678 61.570 62.300 -0.086 0.000 0.823 132 V CB 0.972 32.763 31.823 -0.053 0.000 1.010 132 V HN 0.665 nan 8.190 nan 0.000 0.443 133 V N 3.303 123.296 119.914 0.131 0.000 2.863 133 V HA 0.520 4.636 4.120 -0.007 0.000 0.307 133 V C 0.109 176.368 176.094 0.274 0.000 1.061 133 V CA -0.424 61.928 62.300 0.086 0.000 1.024 133 V CB 1.813 33.498 31.823 -0.230 0.000 1.049 133 V HN 0.984 nan 8.190 nan 0.000 0.471 134 c N 4.169 122.807 118.600 0.064 0.000 2.607 134 c HA 0.680 5.245 4.570 -0.007 0.000 0.350 134 c C -1.204 172.816 174.090 -0.118 0.000 1.101 134 c CA -0.684 55.658 56.329 0.021 0.000 1.282 134 c CB 0.092 42.510 42.510 -0.154 0.000 1.825 134 c HN 0.655 nan 8.230 nan 0.000 0.460 135 F N 5.573 125.648 119.950 0.207 0.000 2.443 135 F HA 0.747 5.270 4.527 -0.007 0.000 0.335 135 F C -0.144 175.718 175.800 0.104 0.000 1.104 135 F CA -0.901 57.189 58.000 0.150 0.000 1.013 135 F CB 1.638 40.750 39.000 0.187 0.000 1.136 135 F HN 0.271 nan 8.300 nan 0.000 0.470 136 L N 4.803 126.231 121.223 0.342 0.000 2.353 136 L HA 0.432 4.768 4.340 -0.007 0.000 0.270 136 L C -0.650 176.444 176.870 0.374 0.000 1.003 136 L CA -0.528 54.460 54.840 0.246 0.000 0.862 136 L CB 0.641 42.774 42.059 0.123 0.000 1.221 136 L HN 0.437 nan 8.230 nan 0.000 0.430 137 N N 2.117 120.986 118.700 0.282 0.000 2.319 137 N HA 0.400 5.136 4.740 -0.007 0.000 0.305 137 N C -0.414 175.208 175.510 0.187 0.000 1.103 137 N CA -0.856 52.322 53.050 0.215 0.000 0.815 137 N CB 1.432 39.964 38.487 0.076 0.000 1.288 137 N HN 0.407 nan 8.380 nan 0.000 0.493 138 N N -0.269 118.477 118.700 0.076 0.000 2.681 138 N HA -0.209 4.526 4.740 -0.007 0.000 0.259 138 N C -1.308 174.262 175.510 0.099 0.000 1.066 138 N CA 0.600 53.661 53.050 0.019 0.000 0.717 138 N CB -1.587 36.914 38.487 0.023 0.000 0.885 138 N HN 0.473 nan 8.380 nan 0.000 0.547 139 F N -1.655 118.364 119.950 0.116 0.000 2.556 139 F HA 0.853 5.379 4.527 -0.002 0.000 0.327 139 F C -0.355 175.637 175.800 0.321 0.000 1.059 139 F CA -1.527 56.520 58.000 0.078 0.000 0.953 139 F CB 1.352 40.254 39.000 -0.163 0.000 1.227 139 F HN 0.046 nan 8.300 nan 0.000 0.478 140 Y N 1.757 122.297 120.300 0.401 0.000 2.436 140 Y HA 0.543 5.090 4.550 -0.005 0.000 0.327 140 Y C -3.096 173.095 175.900 0.484 0.000 1.138 140 Y CA -2.358 55.984 58.100 0.403 0.000 1.042 140 Y CB 2.404 41.009 38.460 0.243 0.000 1.302 140 Y HN 0.457 nan 8.280 nan 0.000 0.439 141 P HA 0.167 nan 4.420 nan 0.000 0.275 141 P C -0.058 177.251 177.300 0.014 0.000 1.266 141 P CA -0.132 62.620 63.100 -0.579 0.000 0.793 141 P CB 0.814 32.179 31.700 -0.559 0.000 1.074 142 K N -0.407 119.797 120.400 -0.327 0.000 2.057 142 K HA -0.097 4.218 4.320 -0.007 0.000 0.207 142 K C -0.139 176.515 176.600 0.090 0.000 1.049 142 K CA 1.360 57.426 56.287 -0.367 0.000 0.931 142 K CB -0.790 30.968 32.500 -1.237 0.000 0.714 142 K HN 0.233 nan 8.250 nan 0.000 0.440 143 D N 1.465 121.822 120.400 -0.072 0.000 2.451 143 D HA 0.164 4.800 4.640 -0.007 0.000 0.254 143 D C -0.325 175.969 176.300 -0.010 0.000 1.204 143 D CA 0.576 54.537 54.000 -0.065 0.000 0.896 143 D CB 0.569 41.291 40.800 -0.129 0.000 1.136 143 D HN 0.284 nan 8.370 nan 0.000 0.499 144 I N 1.763 122.332 120.570 -0.002 0.000 3.279 144 I HA 0.378 4.543 4.170 -0.007 0.000 0.315 144 I C -1.411 174.706 176.117 -0.000 0.000 1.225 144 I CA -0.829 60.441 61.300 -0.050 0.000 0.947 144 I CB 2.343 40.129 38.000 -0.358 0.000 1.293 144 I HN 0.298 nan 8.210 nan 0.000 0.468 145 N N 2.833 121.525 118.700 -0.012 0.000 2.452 145 N HA 0.286 5.021 4.740 -0.007 0.000 0.277 145 N C -2.422 173.089 175.510 0.002 0.000 1.078 145 N CA -0.342 52.729 53.050 0.034 0.000 0.947 145 N CB 2.515 41.013 38.487 0.018 0.000 1.655 145 N HN 0.405 nan 8.380 nan 0.000 0.490 146 V N 1.946 121.878 119.914 0.030 0.000 2.667 146 V HA 0.645 4.760 4.120 -0.007 0.000 0.308 146 V C -0.740 175.339 176.094 -0.026 0.000 1.048 146 V CA -0.509 61.764 62.300 -0.045 0.000 0.928 146 V CB 1.560 33.345 31.823 -0.064 0.000 1.004 146 V HN 0.807 nan 8.190 nan 0.000 0.444 147 K N 5.090 125.427 120.400 -0.105 0.000 2.471 147 K HA 0.414 4.729 4.320 -0.007 0.000 0.252 147 K C -1.979 174.573 176.600 -0.080 0.000 0.938 147 K CA -0.577 55.694 56.287 -0.027 0.000 0.796 147 K CB 1.414 33.907 32.500 -0.012 0.000 1.161 147 K HN 0.730 nan 8.250 nan 0.000 0.425 148 W N 3.614 124.924 121.300 0.017 0.000 2.390 148 W HA 0.398 5.054 4.660 -0.007 0.000 0.312 148 W C -0.216 176.303 176.519 0.000 0.000 1.123 148 W CA -0.502 56.856 57.345 0.021 0.000 1.202 148 W CB 1.431 30.913 29.460 0.035 0.000 1.251 148 W HN 0.220 nan 8.180 nan 0.000 0.511 149 K N 4.668 125.217 120.400 0.249 0.000 2.463 149 K HA 0.500 4.816 4.320 -0.007 0.000 0.255 149 K C -0.840 175.779 176.600 0.031 0.000 0.942 149 K CA -0.719 55.626 56.287 0.097 0.000 0.814 149 K CB 1.840 34.354 32.500 0.023 0.000 1.122 149 K HN 0.339 nan 8.250 nan 0.000 0.425 150 I N 2.785 123.310 120.570 -0.075 0.000 2.336 150 I HA 0.089 4.254 4.170 -0.007 0.000 0.292 150 I C -0.301 175.652 176.117 -0.274 0.000 0.991 150 I CA -0.477 60.644 61.300 -0.298 0.000 1.227 150 I CB 1.190 38.971 38.000 -0.365 0.000 1.366 150 I HN 0.661 nan 8.210 nan 0.000 0.466 151 D N 5.689 125.903 120.400 -0.309 0.000 2.735 151 D HA -0.176 4.460 4.640 -0.007 0.000 0.235 151 D C 1.071 177.307 176.300 -0.108 0.000 1.175 151 D CA 1.512 55.408 54.000 -0.173 0.000 0.683 151 D CB -0.798 39.947 40.800 -0.091 0.000 1.008 151 D HN 1.142 nan 8.370 nan 0.000 0.416 152 G N 0.111 108.853 108.800 -0.098 0.000 2.305 152 G HA2 -0.148 3.807 3.960 -0.007 0.000 0.287 152 G HA3 -0.148 3.807 3.960 -0.007 0.000 0.287 152 G C 0.170 175.042 174.900 -0.045 0.000 1.036 152 G CA 1.280 46.345 45.100 -0.059 0.000 0.887 152 G HN 1.511 nan 8.290 nan 0.000 0.505 153 S N -1.562 114.108 115.700 -0.050 0.000 2.586 153 S HA 0.523 4.988 4.470 -0.007 0.000 0.277 153 S C -0.410 174.176 174.600 -0.022 0.000 1.131 153 S CA -0.303 57.877 58.200 -0.032 0.000 0.848 153 S CB 1.169 64.348 63.200 -0.035 0.000 1.091 153 S HN 0.926 nan 8.310 nan 0.000 0.453 154 E N 0.989 121.189 120.200 -0.001 0.000 3.231 154 E HA -0.035 4.310 4.350 -0.007 0.000 0.271 154 E C -0.046 176.563 176.600 0.014 0.000 0.877 154 E CA 0.634 57.045 56.400 0.018 0.000 0.973 154 E CB -0.063 29.643 29.700 0.009 0.000 0.922 154 E HN 0.605 nan 8.360 nan 0.000 0.532 155 R N 1.728 122.258 120.500 0.049 0.000 2.535 155 R HA 0.131 4.466 4.340 -0.007 0.000 0.274 155 R C -0.643 175.694 176.300 0.062 0.000 1.090 155 R CA -0.198 55.924 56.100 0.036 0.000 0.930 155 R CB 1.329 31.653 30.300 0.040 0.000 1.223 155 R HN 0.578 nan 8.270 nan 0.000 0.441 156 Q N 1.714 121.531 119.800 0.029 0.000 2.040 156 Q HA 0.297 4.633 4.340 -0.007 0.000 0.212 156 Q C -0.584 175.424 176.000 0.013 0.000 0.766 156 Q CA -0.441 55.387 55.803 0.042 0.000 0.967 156 Q CB 1.051 29.819 28.738 0.050 0.000 1.202 156 Q HN 0.457 nan 8.270 nan 0.000 0.446 157 N N 0.334 119.025 118.700 -0.015 0.000 2.443 157 N HA 0.384 5.120 4.740 -0.007 0.000 0.295 157 N C 0.771 176.242 175.510 -0.065 0.000 1.076 157 N CA 0.679 53.714 53.050 -0.026 0.000 0.919 157 N CB 1.610 40.086 38.487 -0.019 0.000 1.176 157 N HN 0.255 nan 8.380 nan 0.000 0.487 158 G N -0.394 108.366 108.800 -0.068 0.000 2.176 158 G HA2 -0.252 3.703 3.960 -0.007 0.000 0.253 158 G HA3 -0.252 3.703 3.960 -0.007 0.000 0.253 158 G C -0.299 174.504 174.900 -0.163 0.000 0.979 158 G CA 0.039 45.073 45.100 -0.110 0.000 0.641 158 G HN 0.461 nan 8.290 nan 0.000 0.530 159 V N 1.994 121.832 119.914 -0.127 0.000 2.406 159 V HA 0.639 4.755 4.120 -0.007 0.000 0.272 159 V C 0.535 176.612 176.094 -0.029 0.000 1.043 159 V CA -0.239 61.989 62.300 -0.120 0.000 0.915 159 V CB 1.401 33.215 31.823 -0.014 0.000 0.988 159 V HN 0.312 nan 8.190 nan 0.000 0.466 160 L N 5.776 126.974 121.223 -0.041 0.000 2.381 160 L HA 0.578 4.914 4.340 -0.007 0.000 0.274 160 L C -0.252 176.581 176.870 -0.062 0.000 0.988 160 L CA -0.394 54.430 54.840 -0.027 0.000 0.824 160 L CB 1.960 43.993 42.059 -0.042 0.000 1.263 160 L HN 0.630 nan 8.230 nan 0.000 0.410 161 N N 1.060 119.689 118.700 -0.118 0.000 2.404 161 N HA 0.607 5.343 4.740 -0.007 0.000 0.297 161 N C -1.156 173.956 175.510 -0.664 0.000 1.163 161 N CA -0.594 52.215 53.050 -0.402 0.000 0.864 161 N CB 2.397 40.587 38.487 -0.494 0.000 1.247 161 N HN 0.378 nan 8.380 nan 0.000 0.510 162 S N 0.339 115.524 115.700 -0.858 0.000 2.546 162 S HA 0.545 5.010 4.470 -0.007 0.000 0.274 162 S C -1.947 172.231 174.600 -0.704 0.000 1.121 162 S CA -0.673 57.180 58.200 -0.577 0.000 0.887 162 S CB 0.895 63.990 63.200 -0.174 0.000 1.094 162 S HN 0.478 nan 8.310 nan 0.000 0.474 163 W N 3.067 124.457 121.300 0.150 0.000 2.739 163 W HA 0.336 4.991 4.660 -0.009 0.000 0.331 163 W C 0.216 176.828 176.519 0.155 0.000 1.049 163 W CA -0.744 56.709 57.345 0.180 0.000 1.234 163 W CB 1.490 31.056 29.460 0.176 0.000 1.404 163 W HN 0.780 nan 8.180 nan 0.000 0.477 164 T N -1.147 113.600 114.554 0.322 0.000 2.899 164 T HA 0.210 4.556 4.350 -0.007 0.000 0.284 164 T C 0.079 174.929 174.700 0.249 0.000 1.004 164 T CA -0.466 61.759 62.100 0.208 0.000 1.043 164 T CB 2.048 70.978 68.868 0.105 0.000 1.013 164 T HN 0.237 nan 8.240 nan 0.000 0.518 165 D N 0.537 121.029 120.400 0.153 0.000 2.371 165 D HA 0.078 4.713 4.640 -0.007 0.000 0.242 165 D C 0.404 176.655 176.300 -0.081 0.000 1.218 165 D CA -0.138 53.939 54.000 0.129 0.000 0.945 165 D CB 0.849 41.695 40.800 0.076 0.000 1.137 165 D HN 0.709 nan 8.370 nan 0.000 0.464 166 Q N 0.918 120.550 119.800 -0.280 0.000 2.369 166 Q HA -0.071 4.264 4.340 -0.007 0.000 0.295 166 Q C -0.744 175.043 176.000 -0.356 0.000 1.075 166 Q CA 0.303 55.652 55.803 -0.758 0.000 0.941 166 Q CB 0.587 28.998 28.738 -0.544 0.000 1.260 166 Q HN 0.295 nan 8.270 nan 0.000 0.417 167 D N 0.663 120.853 120.400 -0.350 0.000 2.313 167 D HA 0.103 4.739 4.640 -0.007 0.000 0.247 167 D C 0.224 176.438 176.300 -0.142 0.000 1.094 167 D CA 0.026 53.910 54.000 -0.194 0.000 0.925 167 D CB 1.106 41.801 40.800 -0.175 0.000 1.188 167 D HN 0.534 nan 8.370 nan 0.000 0.430 168 S N 1.485 117.128 115.700 -0.095 0.000 2.377 168 S HA -0.097 4.369 4.470 -0.007 0.000 0.223 168 S C 1.532 176.093 174.600 -0.065 0.000 1.030 168 S CA 0.676 58.836 58.200 -0.068 0.000 0.970 168 S CB -0.105 63.066 63.200 -0.047 0.000 0.830 168 S HN 0.421 nan 8.310 nan 0.000 0.473 169 K N 1.969 122.330 120.400 -0.066 0.000 2.031 169 K HA -0.037 4.279 4.320 -0.007 0.000 0.205 169 K C 0.011 176.570 176.600 -0.070 0.000 1.049 169 K CA 1.383 57.634 56.287 -0.059 0.000 0.939 169 K CB -0.171 32.297 32.500 -0.052 0.000 0.717 169 K HN 0.507 nan 8.250 nan 0.000 0.438 170 D N -2.186 118.161 120.400 -0.088 0.000 2.374 170 D HA 0.242 4.878 4.640 -0.007 0.000 0.239 170 D C -0.800 175.415 176.300 -0.141 0.000 0.991 170 D CA -0.723 53.215 54.000 -0.102 0.000 0.960 170 D CB 1.583 42.330 40.800 -0.088 0.000 1.284 170 D HN -0.150 nan 8.370 nan 0.000 0.512 171 S N -0.221 115.376 115.700 -0.171 0.000 2.577 171 S HA 0.317 4.783 4.470 -0.007 0.000 0.239 171 S C -0.029 174.455 174.600 -0.194 0.000 1.236 171 S CA -0.608 57.468 58.200 -0.207 0.000 1.233 171 S CB -0.772 62.309 63.200 -0.198 0.000 0.908 171 S HN 0.635 nan 8.310 nan 0.000 0.493 172 T N -0.865 113.572 114.554 -0.194 0.000 2.952 172 T HA 0.725 5.071 4.350 -0.007 0.000 0.286 172 T C -0.670 173.822 174.700 -0.346 0.000 1.024 172 T CA -0.544 61.490 62.100 -0.109 0.000 1.029 172 T CB 0.885 69.715 68.868 -0.064 0.000 1.094 172 T HN 0.152 nan 8.240 nan 0.000 0.515 173 Y N -0.384 119.673 120.300 -0.404 0.000 2.587 173 Y HA 0.716 5.261 4.550 -0.008 0.000 0.337 173 Y C 0.568 175.952 175.900 -0.860 0.000 1.065 173 Y CA -0.947 56.822 58.100 -0.553 0.000 1.126 173 Y CB 2.441 40.564 38.460 -0.561 0.000 1.279 173 Y HN 0.833 nan 8.280 nan 0.000 0.489 174 S N 1.629 117.216 115.700 -0.189 0.000 2.627 174 S HA 0.733 5.199 4.470 -0.007 0.000 0.283 174 S C -1.402 173.433 174.600 0.393 0.000 1.127 174 S CA -0.945 57.323 58.200 0.114 0.000 0.863 174 S CB 2.207 65.446 63.200 0.066 0.000 1.121 174 S HN 0.643 nan 8.310 nan 0.000 0.479 175 M N 1.933 121.816 119.600 0.472 0.000 2.446 175 M HA 0.626 5.102 4.480 -0.007 0.000 0.294 175 M C -1.533 174.904 176.300 0.228 0.000 1.158 175 M CA -0.330 55.129 55.300 0.265 0.000 0.899 175 M CB 2.071 34.834 32.600 0.272 0.000 1.687 175 M HN 0.619 nan 8.290 nan 0.000 0.455 176 S N 2.950 118.680 115.700 0.050 0.000 2.640 176 S HA 0.576 5.042 4.470 -0.007 0.000 0.320 176 S C -1.273 173.257 174.600 -0.117 0.000 1.097 176 S CA -0.450 57.778 58.200 0.047 0.000 1.092 176 S CB 1.426 64.750 63.200 0.206 0.000 0.988 176 S HN 0.730 nan 8.310 nan 0.000 0.470 177 S N 3.268 118.935 115.700 -0.054 0.000 2.451 177 S HA 0.707 5.172 4.470 -0.007 0.000 0.301 177 S C -0.762 173.959 174.600 0.202 0.000 1.116 177 S CA -0.340 57.925 58.200 0.108 0.000 1.093 177 S CB 1.037 64.411 63.200 0.289 0.000 1.017 177 S HN 0.790 nan 8.310 nan 0.000 0.482 178 T N 5.171 119.763 114.554 0.063 0.000 2.892 178 T HA 0.328 4.673 4.350 -0.007 0.000 0.311 178 T C -0.818 173.701 174.700 -0.302 0.000 1.033 178 T CA -0.426 61.618 62.100 -0.093 0.000 0.991 178 T CB 0.721 69.515 68.868 -0.122 0.000 0.981 178 T HN 0.551 nan 8.240 nan 0.000 0.457 179 L N 3.925 124.731 121.223 -0.694 0.000 2.260 179 L HA 0.614 4.950 4.340 -0.007 0.000 0.289 179 L C -0.291 176.297 176.870 -0.469 0.000 1.057 179 L CA 0.369 54.741 54.840 -0.781 0.000 0.811 179 L CB 0.645 41.852 42.059 -1.419 0.000 1.184 179 L HN 0.450 nan 8.230 nan 0.000 0.429 180 T N 6.942 121.318 114.554 -0.296 0.000 2.756 180 T HA 0.588 4.934 4.350 -0.007 0.000 0.290 180 T C 0.151 174.766 174.700 -0.142 0.000 0.985 180 T CA -0.308 61.669 62.100 -0.205 0.000 0.955 180 T CB 0.562 69.340 68.868 -0.150 0.000 0.930 180 T HN 0.530 nan 8.240 nan 0.000 0.451 181 L N 1.878 123.028 121.223 -0.122 0.000 2.343 181 L HA 0.733 5.068 4.340 -0.007 0.000 0.264 181 L C 0.846 177.702 176.870 -0.022 0.000 1.050 181 L CA -1.322 53.495 54.840 -0.038 0.000 0.956 181 L CB 0.993 43.078 42.059 0.042 0.000 1.576 181 L HN 0.543 nan 8.230 nan 0.000 0.521 182 T N -3.779 110.795 114.554 0.034 0.000 2.945 182 T HA 0.274 4.619 4.350 -0.007 0.000 0.286 182 T C 0.539 175.292 174.700 0.088 0.000 1.025 182 T CA -0.802 61.320 62.100 0.037 0.000 1.039 182 T CB 2.247 71.140 68.868 0.042 0.000 1.068 182 T HN 0.586 nan 8.240 nan 0.000 0.497 183 K N 0.377 120.823 120.400 0.076 0.000 2.020 183 K HA -0.200 4.115 4.320 -0.007 0.000 0.212 183 K C 1.420 178.121 176.600 0.169 0.000 1.050 183 K CA 2.081 58.447 56.287 0.132 0.000 0.929 183 K CB -0.283 32.268 32.500 0.085 0.000 0.714 183 K HN 0.615 nan 8.250 nan 0.000 0.443 184 D N 0.083 120.547 120.400 0.107 0.000 2.178 184 D HA -0.164 4.472 4.640 -0.007 0.000 0.202 184 D C 1.770 178.130 176.300 0.101 0.000 0.974 184 D CA 0.974 55.025 54.000 0.084 0.000 0.841 184 D CB 0.014 40.845 40.800 0.051 0.000 0.953 184 D HN 0.493 nan 8.370 nan 0.000 0.478 185 E N -0.243 120.040 120.200 0.140 0.000 2.107 185 E HA -0.202 4.144 4.350 -0.007 0.000 0.191 185 E C 2.035 178.817 176.600 0.303 0.000 0.982 185 E CA 0.424 56.938 56.400 0.189 0.000 0.809 185 E CB -0.118 29.683 29.700 0.167 0.000 0.756 185 E HN 0.261 nan 8.360 nan 0.000 0.459 186 Y N 1.768 122.170 120.300 0.169 0.000 2.242 186 Y HA -0.078 4.467 4.550 -0.007 0.000 0.291 186 Y C 1.315 177.368 175.900 0.255 0.000 1.137 186 Y CA 1.829 60.067 58.100 0.230 0.000 1.181 186 Y CB 0.073 38.572 38.460 0.065 0.000 0.989 186 Y HN 0.047 nan 8.280 nan 0.000 0.527 187 E N -0.210 119.953 120.200 -0.062 0.000 2.502 187 E HA -0.000 4.345 4.350 -0.007 0.000 0.194 187 E C 1.660 178.183 176.600 -0.129 0.000 1.062 187 E CA -0.050 56.247 56.400 -0.172 0.000 0.867 187 E CB 0.022 29.694 29.700 -0.046 0.000 0.888 187 E HN 0.425 nan 8.360 nan 0.000 0.510 188 R N 0.102 120.539 120.500 -0.104 0.000 2.317 188 R HA 0.098 4.433 4.340 -0.007 0.000 0.208 188 R C -0.139 175.731 176.300 -0.717 0.000 0.914 188 R CA 0.369 56.278 56.100 -0.318 0.000 1.060 188 R CB 0.280 30.407 30.300 -0.289 0.000 1.015 188 R HN 0.201 nan 8.270 nan 0.000 0.498 189 H N -3.129 115.884 119.070 -0.094 0.000 2.941 189 H HA 0.224 4.776 4.556 -0.007 0.000 0.344 189 H C -0.041 175.172 175.328 -0.191 0.000 1.235 189 H CA -0.794 55.156 56.048 -0.163 0.000 1.149 189 H CB 1.324 30.937 29.762 -0.248 0.000 1.885 189 H HN -0.226 nan 8.280 nan 0.000 0.558 190 N N -0.388 118.244 118.700 -0.113 0.000 2.652 190 N HA 0.015 4.750 4.740 -0.007 0.000 0.226 190 N C -0.417 174.982 175.510 -0.186 0.000 1.023 190 N CA 0.615 53.597 53.050 -0.112 0.000 1.126 190 N CB 0.420 38.859 38.487 -0.080 0.000 1.476 190 N HN 0.489 nan 8.380 nan 0.000 0.537 191 S N 0.084 115.624 115.700 -0.266 0.000 2.430 191 S HA 0.372 4.838 4.470 -0.007 0.000 0.289 191 S C -1.097 173.232 174.600 -0.453 0.000 1.143 191 S CA -0.667 57.358 58.200 -0.293 0.000 1.067 191 S CB -0.015 63.086 63.200 -0.166 0.000 0.964 191 S HN 0.221 nan 8.310 nan 0.000 0.485 192 Y N 1.688 121.743 120.300 -0.408 0.000 2.330 192 Y HA 0.539 5.085 4.550 -0.008 0.000 0.336 192 Y C 0.886 176.741 175.900 -0.076 0.000 1.036 192 Y CA -0.519 57.468 58.100 -0.189 0.000 1.125 192 Y CB 1.950 40.297 38.460 -0.188 0.000 1.194 192 Y HN 0.640 nan 8.280 nan 0.000 0.469 193 T N 2.368 117.027 114.554 0.175 0.000 2.893 193 T HA 0.417 4.763 4.350 -0.007 0.000 0.291 193 T C -1.412 173.236 174.700 -0.088 0.000 1.028 193 T CA -0.625 61.508 62.100 0.054 0.000 0.995 193 T CB 1.432 70.294 68.868 -0.009 0.000 1.051 193 T HN 0.742 nan 8.240 nan 0.000 0.470 194 c N 2.933 121.357 118.600 -0.293 0.000 2.364 194 c HA 0.618 5.184 4.570 -0.007 0.000 0.324 194 c C -0.658 173.230 174.090 -0.338 0.000 1.234 194 c CA -0.434 55.521 56.329 -0.623 0.000 1.417 194 c CB -0.256 41.760 42.510 -0.823 0.000 2.101 194 c HN 0.951 nan 8.230 nan 0.000 0.466 195 E N 3.697 123.720 120.200 -0.295 0.000 2.165 195 E HA 0.578 4.924 4.350 -0.007 0.000 0.266 195 E C -0.640 175.871 176.600 -0.147 0.000 0.889 195 E CA -0.224 56.076 56.400 -0.167 0.000 0.756 195 E CB 1.848 31.485 29.700 -0.105 0.000 1.131 195 E HN 0.824 nan 8.360 nan 0.000 0.411 196 A N 3.016 125.765 122.820 -0.118 0.000 2.253 196 A HA 0.399 4.714 4.320 -0.007 0.000 0.316 196 A C -0.235 177.312 177.584 -0.061 0.000 1.327 196 A CA -0.567 51.408 52.037 -0.104 0.000 0.917 196 A CB 0.590 19.518 19.000 -0.120 0.000 1.162 196 A HN 0.474 nan 8.150 nan 0.000 0.535 197 T N 3.674 118.201 114.554 -0.045 0.000 2.753 197 T HA 0.394 4.740 4.350 -0.007 0.000 0.297 197 T C -0.341 174.372 174.700 0.022 0.000 0.981 197 T CA 0.030 62.122 62.100 -0.014 0.000 0.956 197 T CB -0.013 68.843 68.868 -0.022 0.000 0.936 197 T HN 0.715 nan 8.240 nan 0.000 0.463 198 H N 2.109 121.127 119.070 -0.086 0.000 2.797 198 H HA 0.302 4.852 4.556 -0.010 0.000 0.372 198 H C 0.875 176.177 175.328 -0.043 0.000 1.168 198 H CA -0.823 55.174 56.048 -0.086 0.000 1.163 198 H CB 1.914 31.619 29.762 -0.094 0.000 1.778 198 H HN 0.611 nan 8.280 nan 0.000 0.551 199 K N 0.968 121.109 120.400 -0.432 0.000 2.439 199 K HA -0.029 4.287 4.320 -0.007 0.000 0.197 199 K C 0.948 177.505 176.600 -0.071 0.000 1.041 199 K CA 1.291 57.438 56.287 -0.233 0.000 0.970 199 K CB 0.083 32.415 32.500 -0.280 0.000 0.773 199 K HN 0.235 nan 8.250 nan 0.000 0.479 200 T N 0.864 115.475 114.554 0.095 0.000 3.320 200 T HA -0.012 4.333 4.350 -0.007 0.000 0.258 200 T C -0.240 174.536 174.700 0.126 0.000 1.176 200 T CA 0.776 63.007 62.100 0.218 0.000 1.037 200 T CB -0.435 68.696 68.868 0.438 0.000 0.958 200 T HN 0.604 nan 8.240 nan 0.000 0.545 201 S N -1.732 114.013 115.700 0.075 0.000 2.727 201 S HA 0.159 4.625 4.470 -0.007 0.000 0.275 201 S C 0.871 175.485 174.600 0.023 0.000 0.995 201 S CA 0.021 58.248 58.200 0.046 0.000 0.893 201 S CB 0.374 63.605 63.200 0.051 0.000 1.135 201 S HN 0.133 nan 8.310 nan 0.000 0.460 202 T N 0.282 114.844 114.554 0.013 0.000 2.755 202 T HA 0.220 4.566 4.350 -0.007 0.000 0.251 202 T C 1.319 176.021 174.700 0.002 0.000 1.044 202 T CA 1.064 63.165 62.100 0.003 0.000 1.154 202 T CB -1.287 67.581 68.868 0.001 0.000 0.866 202 T HN 1.841 nan 8.240 nan 0.000 0.416 203 S N 3.667 119.370 115.700 0.004 0.000 2.515 203 S HA 0.288 4.754 4.470 -0.007 0.000 0.285 203 S C -2.603 171.997 174.600 -0.001 0.000 1.265 203 S CA -1.255 56.945 58.200 -0.000 0.000 1.079 203 S CB -0.234 62.966 63.200 0.001 0.000 0.877 203 S HN 0.187 nan 8.310 nan 0.000 0.493 204 P HA 0.163 nan 4.420 nan 0.000 0.268 204 P C -0.427 176.861 177.300 -0.021 0.000 1.208 204 P CA -0.164 62.926 63.100 -0.018 0.000 0.777 204 P CB 0.323 32.007 31.700 -0.028 0.000 0.875 205 I N 1.771 122.323 120.570 -0.029 0.000 2.342 205 I HA 0.182 4.347 4.170 -0.007 0.000 0.291 205 I C -0.287 175.800 176.117 -0.049 0.000 1.010 205 I CA -0.611 60.670 61.300 -0.031 0.000 1.308 205 I CB 1.003 38.985 38.000 -0.029 0.000 1.400 205 I HN -0.038 nan 8.210 nan 0.000 0.488 206 V N 6.910 126.799 119.914 -0.041 0.000 2.409 206 V HA 0.475 4.591 4.120 -0.007 0.000 0.291 206 V C -0.090 175.977 176.094 -0.044 0.000 1.020 206 V CA -0.803 61.466 62.300 -0.052 0.000 0.848 206 V CB 1.521 33.319 31.823 -0.041 0.000 0.990 206 V HN 0.563 nan 8.190 nan 0.000 0.430 207 K N 3.070 123.433 120.400 -0.061 0.000 2.371 207 K HA 0.892 5.208 4.320 -0.007 0.000 0.251 207 K C -0.377 176.216 176.600 -0.012 0.000 0.934 207 K CA -0.384 55.881 56.287 -0.036 0.000 0.798 207 K CB 2.377 34.844 32.500 -0.054 0.000 1.204 207 K HN 0.989 nan 8.250 nan 0.000 0.427 208 S N 0.404 116.142 115.700 0.064 0.000 2.683 208 S HA 0.801 5.267 4.470 -0.007 0.000 0.269 208 S C -1.348 173.407 174.600 0.259 0.000 1.165 208 S CA -1.030 57.250 58.200 0.134 0.000 0.840 208 S CB 1.074 64.293 63.200 0.033 0.000 1.169 208 S HN 0.590 nan 8.310 nan 0.000 0.490 209 F N -0.986 119.031 119.950 0.112 0.000 2.719 209 F HA 0.763 5.285 4.527 -0.008 0.000 0.309 209 F C -2.087 173.810 175.800 0.161 0.000 1.138 209 F CA -0.999 57.065 58.000 0.107 0.000 0.943 209 F CB 0.822 39.880 39.000 0.096 0.000 1.304 209 F HN 0.566 nan 8.300 nan 0.000 0.445 210 N N 1.997 120.817 118.700 0.200 0.000 2.372 210 N HA 0.384 5.120 4.740 -0.007 0.000 0.291 210 N C 0.340 176.014 175.510 0.274 0.000 1.024 210 N CA -0.809 52.297 53.050 0.092 0.000 0.873 210 N CB 2.471 40.996 38.487 0.062 0.000 1.206 210 N HN 0.753 nan 8.380 nan 0.000 0.486 211 R N 1.125 121.755 120.500 0.218 0.000 2.120 211 R HA -0.139 4.196 4.340 -0.007 0.000 0.234 211 R C 1.238 177.625 176.300 0.145 0.000 1.123 211 R CA 1.434 57.688 56.100 0.256 0.000 0.975 211 R CB 0.039 30.404 30.300 0.110 0.000 0.866 211 R HN 0.615 nan 8.270 nan 0.000 0.446 212 N N 0.948 119.699 118.700 0.085 0.000 2.084 212 N HA -0.248 4.487 4.740 -0.007 0.000 0.190 212 N C 1.354 176.905 175.510 0.069 0.000 1.030 212 N CA 1.934 55.016 53.050 0.055 0.000 0.849 212 N CB -0.769 37.733 38.487 0.025 0.000 1.012 212 N HN 0.460 nan 8.380 nan 0.000 0.423 213 E N -0.709 119.542 120.200 0.086 0.000 2.515 213 E HA -0.011 4.334 4.350 -0.007 0.000 0.201 213 E C 0.137 176.794 176.600 0.095 0.000 1.071 213 E CA -0.160 56.288 56.400 0.081 0.000 0.880 213 E CB -0.298 29.453 29.700 0.085 0.000 0.828 213 E HN 0.283 nan 8.360 nan 0.000 0.540 214 C N 0.000 119.374 119.300 0.123 0.000 2.653 214 C HA 0.000 4.456 4.460 -0.007 0.000 0.325 214 C CA 0.000 59.087 59.018 0.116 0.000 1.963 214 C CB 0.000 27.838 27.740 0.164 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568