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 1kwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE HHGATGHSYE KYNKWETIEA WTQQVATENP ALISRSVIGT TFEGRAIYLL DATA SEQUENCE KVGKAGQNKP AIFMDcGFHA REWISPAFcQ WFVREAVRTY GREIQVTELL DATA SEQUENCE NKLDFYVLPV LNIDGYIYTW TKSRFWRKTR STHTGSScIG TDPNRNFDAG DATA SEQUENCE WcEIGASRNP cDETYcGPAA ESEKETKALA DFIRNKSSIK AYLTIHSYSQ DATA SEQUENCE MMIYPYSYAY KLGENNAELN ALAKATVKEL ASLHGTKYTY GPGATTIYPA DATA SEQUENCE AGGSDDWAYD QGIRYSFTFE LRDTGRYGFL LPESQIRATC EETFLAIKYV DATA SEQUENCE ASYVLEHLY 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.377 175.328 0.082 0.000 0.993 1 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 1 H CB 0.000 29.734 29.762 -0.047 0.000 1.292 2 H N 0.379 119.578 119.070 0.216 0.000 2.936 2 H HA -0.191 4.998 4.556 1.055 0.000 0.276 2 H C 1.562 176.913 175.328 0.038 0.000 1.216 2 H CA 2.236 58.376 56.048 0.154 0.000 1.132 2 H CB -1.614 28.279 29.762 0.218 0.000 1.303 2 H HN 1.369 nan 8.280 nan 0.000 0.370 3 G N -0.942 107.911 108.800 0.090 0.000 2.284 3 G HA2 -0.183 4.410 3.960 1.054 0.000 0.261 3 G HA3 -0.183 4.410 3.960 1.054 0.000 0.261 3 G C 0.839 175.744 174.900 0.008 0.000 0.997 3 G CA 1.365 46.481 45.100 0.027 0.000 0.621 3 G HN 1.662 nan 8.290 nan 0.000 0.534 4 A N -0.405 122.410 122.820 -0.009 0.000 2.773 4 A HA 0.327 5.280 4.320 1.054 0.000 0.340 4 A C 1.168 178.741 177.584 -0.018 0.000 1.904 4 A CA 2.390 54.419 52.037 -0.013 0.000 2.136 4 A CB -0.467 18.524 19.000 -0.015 0.000 1.321 4 A HN 2.404 nan 8.150 nan 0.000 0.588 5 T N -1.313 113.230 114.554 -0.019 0.000 2.937 5 T HA 0.841 5.823 4.350 1.054 0.000 0.283 5 T C 0.806 175.486 174.700 -0.033 0.000 1.012 5 T CA 0.598 62.684 62.100 -0.024 0.000 0.997 5 T CB 1.307 70.163 68.868 -0.019 0.000 1.136 5 T HN 2.848 nan 8.240 nan 0.000 0.551 6 G N 0.282 109.057 108.800 -0.042 0.000 2.681 6 G HA2 -0.122 4.471 3.960 1.054 0.000 0.220 6 G HA3 -0.122 4.471 3.960 1.054 0.000 0.220 6 G C -0.293 174.570 174.900 -0.061 0.000 1.353 6 G CA -0.212 44.863 45.100 -0.042 0.000 0.872 6 G HN 1.311 nan 8.290 nan 0.000 0.557 7 H N 0.527 119.510 119.070 -0.145 0.000 2.972 7 H HA 0.466 5.653 4.556 1.052 0.000 0.343 7 H C 0.112 175.291 175.328 -0.248 0.000 1.054 7 H CA 1.461 57.376 56.048 -0.222 0.000 1.412 7 H CB 0.778 30.395 29.762 -0.242 0.000 1.385 7 H HN 0.933 nan 8.280 nan 0.000 0.600 8 S N 3.605 118.770 115.700 -0.892 0.000 2.540 8 S HA 0.196 5.299 4.470 1.054 0.000 0.275 8 S C -0.228 173.904 174.600 -0.781 0.000 1.123 8 S CA -0.726 57.112 58.200 -0.602 0.000 0.907 8 S CB 0.654 63.695 63.200 -0.265 0.000 1.081 8 S HN 0.565 nan 8.310 nan 0.000 0.476 9 Y N 1.868 122.011 120.300 -0.262 0.000 2.616 9 Y HA 0.207 5.388 4.550 1.052 0.000 0.296 9 Y C 1.668 177.588 175.900 0.033 0.000 1.154 9 Y CA 0.557 58.593 58.100 -0.107 0.000 1.325 9 Y CB 0.182 38.617 38.460 -0.040 0.000 1.007 9 Y HN 0.684 nan 8.280 nan 0.000 0.542 10 E N -0.122 120.116 120.200 0.063 0.000 2.651 10 E HA 0.161 5.143 4.350 1.054 0.000 0.208 10 E C -0.201 176.318 176.600 -0.135 0.000 0.997 10 E CA 0.014 56.424 56.400 0.016 0.000 1.020 10 E CB 0.424 30.172 29.700 0.079 0.000 1.052 10 E HN 0.309 nan 8.360 nan 0.000 0.465 11 K N 0.169 120.442 120.400 -0.211 0.000 2.400 11 K HA 0.394 5.346 4.320 1.054 0.000 0.246 11 K C -1.106 175.333 176.600 -0.268 0.000 0.995 11 K CA -0.948 55.205 56.287 -0.223 0.000 0.840 11 K CB 1.473 33.898 32.500 -0.126 0.000 1.293 11 K HN -0.103 nan 8.250 nan 0.000 0.445 12 Y N 1.228 121.595 120.300 0.111 0.000 2.359 12 Y HA 0.138 5.322 4.550 1.057 0.000 0.334 12 Y C 0.362 176.320 175.900 0.097 0.000 1.058 12 Y CA -0.345 57.862 58.100 0.177 0.000 1.244 12 Y CB 0.376 39.032 38.460 0.326 0.000 1.187 12 Y HN 0.296 nan 8.280 nan 0.000 0.510 13 N N 4.021 122.782 118.700 0.102 0.000 2.430 13 N HA 0.229 5.602 4.740 1.054 0.000 0.292 13 N C -0.512 174.824 175.510 -0.291 0.000 1.051 13 N CA -0.804 52.158 53.050 -0.147 0.000 0.917 13 N CB 1.543 39.922 38.487 -0.179 0.000 1.164 13 N HN 0.518 nan 8.380 nan 0.000 0.484 14 K N 0.507 120.494 120.400 -0.689 0.000 2.276 14 K HA -0.017 4.935 4.320 1.054 0.000 0.259 14 K C 1.188 177.681 176.600 -0.178 0.000 1.001 14 K CA -0.477 55.291 56.287 -0.864 0.000 0.927 14 K CB 1.462 33.443 32.500 -0.864 0.000 0.969 14 K HN 0.637 nan 8.250 nan 0.000 0.490 15 W N 3.527 124.753 121.300 -0.124 0.000 2.338 15 W HA -0.249 5.056 4.660 1.075 0.000 0.304 15 W C 1.574 178.108 176.519 0.026 0.000 1.212 15 W CA 1.979 59.370 57.345 0.077 0.000 1.264 15 W CB 0.183 29.753 29.460 0.182 0.000 1.142 15 W HN 0.781 nan 8.180 nan 0.000 0.512 16 E N -0.189 119.915 120.200 -0.160 0.000 2.160 16 E HA -0.207 4.776 4.350 1.054 0.000 0.195 16 E C 1.750 178.170 176.600 -0.300 0.000 0.991 16 E CA 2.000 58.247 56.400 -0.254 0.000 0.810 16 E CB -1.191 28.448 29.700 -0.102 0.000 0.742 16 E HN 0.142 nan 8.360 nan 0.000 0.466 17 T N 1.930 116.339 114.554 -0.242 0.000 2.770 17 T HA 0.018 5.001 4.350 1.054 0.000 0.263 17 T C 2.171 176.780 174.700 -0.152 0.000 1.039 17 T CA 1.275 63.276 62.100 -0.165 0.000 1.142 17 T CB -0.203 68.581 68.868 -0.140 0.000 0.868 17 T HN 0.136 nan 8.240 nan 0.000 0.435 18 I N 1.050 121.483 120.570 -0.228 0.000 2.226 18 I HA -0.155 4.648 4.170 1.054 0.000 0.245 18 I C 2.745 178.627 176.117 -0.392 0.000 1.100 18 I CA 1.345 62.523 61.300 -0.204 0.000 1.374 18 I CB -0.387 37.520 38.000 -0.155 0.000 1.057 18 I HN 0.338 nan 8.210 nan 0.000 0.413 19 E N 1.532 121.175 120.200 -0.928 0.000 2.058 19 E HA -0.279 4.704 4.350 1.054 0.000 0.194 19 E C 2.277 178.604 176.600 -0.455 0.000 0.997 19 E CA 1.592 57.517 56.400 -0.792 0.000 0.801 19 E CB -0.076 29.141 29.700 -0.805 0.000 0.746 19 E HN 0.478 nan 8.360 nan 0.000 0.450 20 A N 0.484 123.107 122.820 -0.328 0.000 1.933 20 A HA -0.188 4.764 4.320 1.054 0.000 0.218 20 A C 1.875 179.328 177.584 -0.219 0.000 1.175 20 A CA 1.387 53.283 52.037 -0.235 0.000 0.628 20 A CB -1.165 17.736 19.000 -0.166 0.000 0.814 20 A HN 0.724 nan 8.150 nan 0.000 0.444 21 W N 1.851 122.917 121.300 -0.389 0.000 2.358 21 W HA -0.226 5.065 4.660 1.051 0.000 0.303 21 W C 2.422 178.725 176.519 -0.361 0.000 1.208 21 W CA 2.912 59.989 57.345 -0.447 0.000 1.274 21 W CB -0.526 28.525 29.460 -0.683 0.000 1.138 21 W HN 0.400 nan 8.180 nan 0.000 0.515 22 T N -1.263 113.036 114.554 -0.425 0.000 2.788 22 T HA -0.335 4.648 4.350 1.054 0.000 0.268 22 T C 1.776 176.111 174.700 -0.608 0.000 1.044 22 T CA 1.780 63.489 62.100 -0.651 0.000 1.139 22 T CB -0.770 67.856 68.868 -0.403 0.000 0.867 22 T HN 0.521 nan 8.240 nan 0.000 0.454 23 Q N 0.553 120.052 119.800 -0.502 0.000 2.083 23 Q HA -0.126 4.846 4.340 1.054 0.000 0.198 23 Q C 2.618 178.407 176.000 -0.352 0.000 0.969 23 Q CA 1.216 56.789 55.803 -0.384 0.000 0.838 23 Q CB -0.195 28.357 28.738 -0.310 0.000 0.900 23 Q HN 0.750 nan 8.270 nan 0.000 0.436 24 Q N -0.256 119.319 119.800 -0.374 0.000 2.119 24 Q HA -0.130 4.842 4.340 1.054 0.000 0.201 24 Q C 2.017 177.790 176.000 -0.378 0.000 0.972 24 Q CA 1.386 56.998 55.803 -0.318 0.000 0.847 24 Q CB 0.035 28.612 28.738 -0.268 0.000 0.903 24 Q HN 0.334 nan 8.270 nan 0.000 0.433 25 V N 0.453 119.997 119.914 -0.616 0.000 2.548 25 V HA -0.157 4.596 4.120 1.054 0.000 0.249 25 V C 2.061 177.918 176.094 -0.395 0.000 1.055 25 V CA 1.693 63.653 62.300 -0.568 0.000 1.065 25 V CB -0.372 30.876 31.823 -0.959 0.000 0.681 25 V HN 0.509 nan 8.190 nan 0.000 0.462 26 A N -0.990 121.599 122.820 -0.385 0.000 1.897 26 A HA -0.159 4.793 4.320 1.054 0.000 0.215 26 A C 2.327 179.797 177.584 -0.190 0.000 1.181 26 A CA 2.289 54.174 52.037 -0.254 0.000 0.620 26 A CB -0.937 17.924 19.000 -0.231 0.000 0.821 26 A HN 0.505 nan 8.150 nan 0.000 0.443 27 T N 0.074 114.513 114.554 -0.192 0.000 2.821 27 T HA -0.105 4.877 4.350 1.054 0.000 0.267 27 T C 1.637 176.261 174.700 -0.126 0.000 1.046 27 T CA 1.661 63.676 62.100 -0.141 0.000 1.139 27 T CB -0.195 68.591 68.868 -0.137 0.000 0.871 27 T HN 0.650 nan 8.240 nan 0.000 0.454 28 E N 0.946 121.059 120.200 -0.146 0.000 2.371 28 E HA 0.054 5.037 4.350 1.054 0.000 0.194 28 E C 0.374 176.909 176.600 -0.109 0.000 1.012 28 E CA 0.391 56.720 56.400 -0.117 0.000 0.860 28 E CB 0.217 29.846 29.700 -0.118 0.000 0.811 28 E HN 0.371 nan 8.360 nan 0.000 0.502 29 N N 0.875 119.497 118.700 -0.129 0.000 2.679 29 N HA 0.090 5.463 4.740 1.054 0.000 0.302 29 N C -2.250 173.189 175.510 -0.119 0.000 1.941 29 N CA -0.745 52.232 53.050 -0.121 0.000 0.875 29 N CB 1.217 39.620 38.487 -0.140 0.000 1.278 29 N HN 0.078 nan 8.380 nan 0.000 0.490 30 P HA -0.053 nan 4.420 nan 0.000 0.223 30 P C 1.157 178.410 177.300 -0.079 0.000 1.151 30 P CA 0.757 63.806 63.100 -0.085 0.000 0.787 30 P CB 0.439 32.099 31.700 -0.067 0.000 0.788 31 A N -0.775 121.994 122.820 -0.085 0.000 2.119 31 A HA 0.056 5.008 4.320 1.054 0.000 0.216 31 A C 2.111 179.611 177.584 -0.140 0.000 1.152 31 A CA 0.831 52.814 52.037 -0.090 0.000 0.708 31 A CB -0.960 17.996 19.000 -0.074 0.000 0.805 31 A HN 0.181 nan 8.150 nan 0.000 0.460 32 L N -1.455 119.666 121.223 -0.169 0.000 2.749 32 L HA 0.434 5.406 4.340 1.054 0.000 0.242 32 L C -0.415 176.369 176.870 -0.143 0.000 1.103 32 L CA 0.205 54.913 54.840 -0.219 0.000 0.906 32 L CB 0.572 42.448 42.059 -0.306 0.000 1.228 32 L HN 0.166 nan 8.230 nan 0.000 0.517 33 I N -0.302 120.196 120.570 -0.120 0.000 2.569 33 I HA 0.269 5.072 4.170 1.054 0.000 0.290 33 I C -0.628 175.440 176.117 -0.081 0.000 1.088 33 I CA -0.350 60.890 61.300 -0.100 0.000 1.047 33 I CB 2.299 40.211 38.000 -0.146 0.000 1.237 33 I HN -0.073 nan 8.210 nan 0.000 0.421 34 S N 5.470 121.147 115.700 -0.038 0.000 2.542 34 S HA 0.723 5.825 4.470 1.054 0.000 0.293 34 S C -0.800 173.806 174.600 0.010 0.000 1.089 34 S CA -0.961 57.230 58.200 -0.016 0.000 0.961 34 S CB 2.682 65.896 63.200 0.022 0.000 1.062 34 S HN 0.703 nan 8.310 nan 0.000 0.483 35 R N 0.739 121.240 120.500 0.002 0.000 2.589 35 R HA 0.724 5.696 4.340 1.054 0.000 0.293 35 R C -0.601 175.764 176.300 0.109 0.000 0.963 35 R CA -0.256 55.865 56.100 0.035 0.000 0.905 35 R CB 1.501 31.767 30.300 -0.056 0.000 1.144 35 R HN 1.003 nan 8.270 nan 0.000 0.459 36 S N 1.236 117.037 115.700 0.169 0.000 2.661 36 S HA 0.544 5.646 4.470 1.054 0.000 0.285 36 S C -1.117 173.606 174.600 0.204 0.000 1.138 36 S CA -0.846 57.459 58.200 0.176 0.000 0.855 36 S CB 1.944 65.243 63.200 0.164 0.000 1.136 36 S HN 0.264 nan 8.310 nan 0.000 0.484 37 V N 2.210 122.206 119.914 0.136 0.000 2.384 37 V HA 0.383 5.136 4.120 1.054 0.000 0.287 37 V C 0.768 176.878 176.094 0.027 0.000 1.020 37 V CA -0.626 61.694 62.300 0.034 0.000 0.850 37 V CB 0.855 32.666 31.823 -0.021 0.000 0.987 37 V HN 0.913 nan 8.190 nan 0.000 0.436 38 I N 1.660 122.228 120.570 -0.004 0.000 3.860 38 I HA 0.745 5.548 4.170 1.054 0.000 0.319 38 I C 0.797 176.927 176.117 0.022 0.000 1.279 38 I CA 0.438 61.756 61.300 0.029 0.000 1.220 38 I CB 0.245 38.234 38.000 -0.019 0.000 1.027 38 I HN 0.661 nan 8.210 nan 0.000 0.428 39 G N 0.824 109.609 108.800 -0.024 0.000 2.325 39 G HA2 0.424 5.017 3.960 1.054 0.000 0.295 39 G HA3 0.424 5.017 3.960 1.054 0.000 0.295 39 G C -1.142 173.717 174.900 -0.067 0.000 1.274 39 G CA -0.024 45.057 45.100 -0.032 0.000 0.857 39 G HN 0.257 nan 8.290 nan 0.000 0.499 40 T N -1.859 112.658 114.554 -0.062 0.000 2.893 40 T HA 0.714 5.697 4.350 1.054 0.000 0.293 40 T C 0.548 175.212 174.700 -0.060 0.000 1.027 40 T CA 0.490 62.547 62.100 -0.071 0.000 0.988 40 T CB 1.397 70.225 68.868 -0.065 0.000 1.043 40 T HN 1.619 nan 8.240 nan 0.000 0.461 41 T N 0.810 115.329 114.554 -0.059 0.000 2.766 41 T HA 0.266 5.249 4.350 1.054 0.000 0.295 41 T C 0.999 175.706 174.700 0.011 0.000 1.024 41 T CA -0.621 61.466 62.100 -0.022 0.000 1.018 41 T CB 0.156 69.006 68.868 -0.029 0.000 1.002 41 T HN 0.555 nan 8.240 nan 0.000 0.532 42 F N 1.107 121.015 119.950 -0.071 0.000 2.120 42 F HA -0.089 5.072 4.527 1.056 0.000 0.300 42 F C 2.366 178.134 175.800 -0.053 0.000 1.095 42 F CA 1.929 59.891 58.000 -0.064 0.000 1.249 42 F CB -0.323 38.638 39.000 -0.065 0.000 0.995 42 F HN 0.764 nan 8.300 nan 0.000 0.480 43 E N -0.808 119.419 120.200 0.044 0.000 2.481 43 E HA 0.138 5.120 4.350 1.054 0.000 0.195 43 E C 1.412 177.967 176.600 -0.076 0.000 1.047 43 E CA 0.504 56.886 56.400 -0.030 0.000 0.867 43 E CB -0.111 29.630 29.700 0.068 0.000 0.858 43 E HN 0.596 nan 8.360 nan 0.000 0.513 44 G N 1.627 110.379 108.800 -0.080 0.000 2.154 44 G HA2 -0.185 4.408 3.960 1.054 0.000 0.186 44 G HA3 -0.185 4.408 3.960 1.054 0.000 0.186 44 G C 0.024 174.908 174.900 -0.027 0.000 1.000 44 G CA -0.594 44.466 45.100 -0.068 0.000 0.664 44 G HN -0.032 nan 8.290 nan 0.000 0.513 45 R N 0.651 121.141 120.500 -0.017 0.000 2.390 45 R HA 0.630 5.603 4.340 1.054 0.000 0.291 45 R C 0.734 177.008 176.300 -0.044 0.000 1.070 45 R CA 0.277 56.386 56.100 0.015 0.000 1.014 45 R CB 0.935 31.241 30.300 0.009 0.000 1.007 45 R HN 0.701 nan 8.270 nan 0.000 0.466 46 A N 4.279 127.062 122.820 -0.062 0.000 2.488 46 A HA 0.204 5.157 4.320 1.054 0.000 0.249 46 A C 0.481 177.829 177.584 -0.394 0.000 1.083 46 A CA -0.184 51.692 52.037 -0.267 0.000 0.768 46 A CB -0.119 18.645 19.000 -0.394 0.000 1.017 46 A HN 0.688 nan 8.150 nan 0.000 0.496 47 I N 3.391 123.773 120.570 -0.313 0.000 2.301 47 I HA 0.198 5.001 4.170 1.054 0.000 0.292 47 I C -0.832 175.175 176.117 -0.184 0.000 1.046 47 I CA -0.221 60.965 61.300 -0.190 0.000 1.282 47 I CB 0.135 38.082 38.000 -0.088 0.000 1.409 47 I HN 0.553 nan 8.210 nan 0.000 0.484 48 Y N 6.219 126.647 120.300 0.213 0.000 2.320 48 Y HA 0.516 5.698 4.550 1.054 0.000 0.324 48 Y C -0.113 175.861 175.900 0.122 0.000 1.190 48 Y CA -0.688 57.511 58.100 0.165 0.000 1.215 48 Y CB 1.144 39.721 38.460 0.195 0.000 1.221 48 Y HN 0.401 nan 8.280 nan 0.000 0.486 49 L N 3.727 125.092 121.223 0.237 0.000 2.381 49 L HA 0.563 5.535 4.340 1.054 0.000 0.274 49 L C -1.542 175.415 176.870 0.144 0.000 0.988 49 L CA -0.512 54.402 54.840 0.123 0.000 0.824 49 L CB 1.226 43.258 42.059 -0.045 0.000 1.263 49 L HN 0.539 nan 8.230 nan 0.000 0.410 50 L N 4.608 125.908 121.223 0.128 0.000 2.289 50 L HA 0.494 5.466 4.340 1.054 0.000 0.285 50 L C -0.059 176.896 176.870 0.143 0.000 1.049 50 L CA -0.519 54.379 54.840 0.096 0.000 0.804 50 L CB 1.295 43.382 42.059 0.046 0.000 1.195 50 L HN 0.581 nan 8.230 nan 0.000 0.428 51 K N 3.286 123.762 120.400 0.128 0.000 2.281 51 K HA 0.474 5.427 4.320 1.054 0.000 0.272 51 K C -1.338 175.273 176.600 0.018 0.000 1.048 51 K CA -0.502 55.824 56.287 0.065 0.000 0.898 51 K CB 1.237 33.802 32.500 0.108 0.000 1.128 51 K HN 0.362 nan 8.250 nan 0.000 0.460 52 V N 3.436 123.382 119.914 0.052 0.000 2.347 52 V HA 0.751 5.503 4.120 1.054 0.000 0.280 52 V C 0.266 176.424 176.094 0.107 0.000 1.021 52 V CA -0.322 62.029 62.300 0.085 0.000 0.847 52 V CB 0.953 32.890 31.823 0.189 0.000 0.990 52 V HN 1.018 nan 8.190 nan 0.000 0.444 53 G N 3.779 112.578 108.800 -0.001 0.000 2.358 53 G HA2 0.349 4.941 3.960 1.054 0.000 0.303 53 G HA3 0.349 4.941 3.960 1.054 0.000 0.303 53 G C -1.627 173.219 174.900 -0.090 0.000 1.537 53 G CA -1.060 44.038 45.100 -0.003 0.000 0.928 53 G HN 0.650 nan 8.290 nan 0.000 0.656 54 K N 0.741 121.086 120.400 -0.092 0.000 2.276 54 K HA 0.715 5.668 4.320 1.054 0.000 0.283 54 K C 0.807 177.392 176.600 -0.024 0.000 1.044 54 K CA 0.414 56.650 56.287 -0.086 0.000 0.944 54 K CB 1.054 33.531 32.500 -0.039 0.000 1.012 54 K HN 1.310 nan 8.250 nan 0.000 0.472 55 A N 2.962 125.769 122.820 -0.023 0.000 2.565 55 A HA 0.440 5.393 4.320 1.054 0.000 0.237 55 A C 0.458 178.047 177.584 0.008 0.000 1.053 55 A CA 0.908 52.943 52.037 -0.004 0.000 0.755 55 A CB -0.407 18.592 19.000 -0.002 0.000 0.980 55 A HN 0.818 nan 8.150 nan 0.000 0.506 56 G N 0.919 109.726 108.800 0.012 0.000 2.623 56 G HA2 0.524 5.116 3.960 1.054 0.000 0.290 56 G HA3 0.524 5.116 3.960 1.054 0.000 0.290 56 G C -1.265 173.643 174.900 0.014 0.000 1.437 56 G CA -0.734 44.375 45.100 0.014 0.000 0.798 56 G HN 0.798 nan 8.290 nan 0.000 0.488 57 Q N 0.648 120.456 119.800 0.012 0.000 2.235 57 Q HA 0.305 5.277 4.340 1.054 0.000 0.250 57 Q C -0.239 175.766 176.000 0.009 0.000 0.909 57 Q CA -0.680 55.130 55.803 0.012 0.000 0.910 57 Q CB 1.003 29.747 28.738 0.010 0.000 1.223 57 Q HN 0.521 nan 8.270 nan 0.000 0.432 58 N N 1.769 120.475 118.700 0.011 0.000 2.714 58 N HA -0.186 5.187 4.740 1.054 0.000 0.252 58 N C -1.283 174.227 175.510 -0.000 0.000 1.014 58 N CA 1.026 54.079 53.050 0.006 0.000 0.735 58 N CB -0.811 37.676 38.487 -0.001 0.000 0.924 58 N HN 0.512 nan 8.380 nan 0.000 0.540 59 K N 0.968 121.371 120.400 0.004 0.000 2.298 59 K HA 0.235 5.188 4.320 1.054 0.000 0.280 59 K C -1.782 174.810 176.600 -0.014 0.000 1.032 59 K CA -1.061 55.221 56.287 -0.008 0.000 0.958 59 K CB 0.649 33.142 32.500 -0.011 0.000 0.978 59 K HN 0.074 nan 8.250 nan 0.000 0.472 60 P HA 0.119 nan 4.420 nan 0.000 0.274 60 P C -1.318 175.952 177.300 -0.051 0.000 1.246 60 P CA -0.427 62.647 63.100 -0.044 0.000 0.795 60 P CB 1.011 32.672 31.700 -0.066 0.000 1.006 61 A N 1.576 124.389 122.820 -0.012 0.000 2.454 61 A HA 0.746 5.699 4.320 1.054 0.000 0.302 61 A C -0.764 176.836 177.584 0.026 0.000 1.079 61 A CA -0.835 51.194 52.037 -0.014 0.000 0.731 61 A CB 1.127 20.235 19.000 0.181 0.000 1.299 61 A HN 0.441 nan 8.150 nan 0.000 0.413 62 I N 1.094 121.609 120.570 -0.092 0.000 2.433 62 I HA 0.363 5.166 4.170 1.054 0.000 0.292 62 I C -1.198 175.075 176.117 0.260 0.000 1.001 62 I CA -0.335 60.993 61.300 0.048 0.000 1.119 62 I CB 1.730 39.616 38.000 -0.190 0.000 1.289 62 I HN 0.676 nan 8.210 nan 0.000 0.438 63 F N 7.743 127.878 119.950 0.309 0.000 2.415 63 F HA 0.601 5.750 4.527 1.037 0.000 0.348 63 F C -0.331 175.601 175.800 0.220 0.000 1.119 63 F CA -0.519 57.717 58.000 0.393 0.000 1.069 63 F CB 1.295 40.618 39.000 0.539 0.000 1.124 63 F HN 0.372 nan 8.300 nan 0.000 0.472 64 M N 6.934 126.386 119.600 -0.246 0.000 2.263 64 M HA 0.341 5.454 4.480 1.054 0.000 0.295 64 M C -2.082 174.109 176.300 -0.182 0.000 1.028 64 M CA -0.484 54.736 55.300 -0.133 0.000 0.921 64 M CB 1.413 33.947 32.600 -0.110 0.000 1.601 64 M HN 0.699 nan 8.290 nan 0.000 0.440 65 D N 3.392 123.811 120.400 0.031 0.000 2.419 65 D HA 0.738 6.011 4.640 1.054 0.000 0.234 65 D C -1.308 175.093 176.300 0.168 0.000 1.014 65 D CA -0.465 53.645 54.000 0.183 0.000 0.919 65 D CB 1.856 42.987 40.800 0.551 0.000 1.366 65 D HN 0.639 nan 8.370 nan 0.000 0.490 66 c N -0.708 118.024 118.600 0.219 0.000 3.044 66 c HA 0.899 6.101 4.570 1.054 0.000 0.315 66 c C 0.991 175.234 174.090 0.254 0.000 1.320 66 c CA -0.048 56.396 56.329 0.192 0.000 1.582 66 c CB 0.941 43.570 42.510 0.197 0.000 2.039 66 c HN 1.149 nan 8.230 nan 0.000 0.466 67 G N 0.525 109.457 108.800 0.219 0.000 2.198 67 G HA2 -0.248 4.344 3.960 1.054 0.000 0.257 67 G HA3 -0.248 4.344 3.960 1.054 0.000 0.257 67 G C 0.191 175.305 174.900 0.357 0.000 1.042 67 G CA 0.350 45.597 45.100 0.245 0.000 0.791 67 G HN 0.594 nan 8.290 nan 0.000 0.502 68 F N 0.196 120.213 119.950 0.111 0.000 2.075 68 F HA 0.112 4.910 4.527 0.453 0.000 0.297 68 F C 1.970 177.988 175.800 0.363 0.000 1.113 68 F CA 1.235 59.373 58.000 0.229 0.000 1.218 68 F CB -0.281 38.874 39.000 0.258 0.000 0.984 68 F HN 0.409 nan 8.300 nan 0.000 0.472 69 H N -0.786 118.524 119.070 0.401 0.000 2.552 69 H HA 0.367 5.487 4.556 0.941 0.000 0.311 69 H C 1.055 176.555 175.328 0.286 0.000 1.071 69 H CA -0.193 56.032 56.048 0.294 0.000 1.307 69 H CB 1.529 31.446 29.762 0.259 0.000 1.416 69 H HN 0.170 nan 8.280 nan 0.000 0.464 70 A N 4.583 127.617 122.820 0.358 0.000 1.917 70 A HA -0.245 4.708 4.320 1.054 0.000 0.219 70 A C 2.188 180.048 177.584 0.461 0.000 1.182 70 A CA 1.706 54.019 52.037 0.460 0.000 0.633 70 A CB -0.305 18.984 19.000 0.482 0.000 0.819 70 A HN 0.845 nan 8.150 nan 0.000 0.448 71 R N 0.049 120.642 120.500 0.155 0.000 2.307 71 R HA 0.074 5.046 4.340 1.054 0.000 0.199 71 R C -0.218 176.027 176.300 -0.092 0.000 1.000 71 R CA 0.759 56.775 56.100 -0.141 0.000 1.023 71 R CB -0.287 29.766 30.300 -0.411 0.000 0.908 71 R HN 0.498 nan 8.270 nan 0.000 0.473 72 E N 1.119 121.459 120.200 0.235 0.000 2.110 72 E HA -0.014 4.969 4.350 1.054 0.000 0.300 72 E C -0.295 176.618 176.600 0.521 0.000 1.278 72 E CA -0.495 56.145 56.400 0.399 0.000 1.365 72 E CB 0.050 30.012 29.700 0.436 0.000 1.283 72 E HN 0.352 nan 8.360 nan 0.000 0.490 73 W N 0.554 121.967 121.300 0.187 0.000 2.425 73 W HA -0.100 5.182 4.660 1.035 0.000 0.277 73 W C 1.722 178.439 176.519 0.330 0.000 1.231 73 W CA -0.062 57.397 57.345 0.190 0.000 1.248 73 W CB -0.363 28.920 29.460 -0.295 0.000 1.117 73 W HN 0.436 nan 8.180 nan 0.000 0.568 74 I N 0.153 121.055 120.570 0.553 0.000 2.614 74 I HA -0.231 4.572 4.170 1.054 0.000 0.258 74 I C 2.600 178.995 176.117 0.463 0.000 1.189 74 I CA 1.662 63.304 61.300 0.570 0.000 1.462 74 I CB -0.783 37.476 38.000 0.431 0.000 1.092 74 I HN -0.124 nan 8.210 nan 0.000 0.442 75 S N 0.927 116.877 115.700 0.416 0.000 2.335 75 S HA 0.010 5.113 4.470 1.054 0.000 0.217 75 S C -0.102 174.697 174.600 0.333 0.000 1.032 75 S CA 1.353 59.763 58.200 0.350 0.000 0.985 75 S CB -1.283 62.073 63.200 0.259 0.000 0.896 75 S HN 0.253 nan 8.310 nan 0.000 0.445 76 P HA -0.010 nan 4.420 nan 0.000 0.217 76 P C 1.475 178.899 177.300 0.207 0.000 1.148 76 P CA 1.649 64.860 63.100 0.186 0.000 0.828 76 P CB -0.268 31.454 31.700 0.036 0.000 0.783 77 A N -1.262 121.743 122.820 0.308 0.000 1.933 77 A HA -0.212 4.741 4.320 1.054 0.000 0.218 77 A C 2.072 179.820 177.584 0.274 0.000 1.175 77 A CA 1.362 53.558 52.037 0.266 0.000 0.628 77 A CB -1.796 17.393 19.000 0.316 0.000 0.814 77 A HN 0.163 nan 8.150 nan 0.000 0.444 78 F N 0.226 120.309 119.950 0.222 0.000 2.146 78 F HA -0.189 4.965 4.527 1.046 0.000 0.298 78 F C 2.429 178.397 175.800 0.281 0.000 1.096 78 F CA 1.324 59.462 58.000 0.230 0.000 1.275 78 F CB -0.805 38.297 39.000 0.169 0.000 1.008 78 F HN 0.285 nan 8.300 nan 0.000 0.480 79 c N 0.548 119.132 118.600 -0.026 0.000 2.413 79 c HA -0.222 4.981 4.570 1.054 0.000 0.277 79 c C 2.778 176.878 174.090 0.017 0.000 1.265 79 c CA 1.558 57.844 56.329 -0.071 0.000 1.752 79 c CB -1.248 41.322 42.510 0.099 0.000 1.998 79 c HN 0.577 nan 8.230 nan 0.000 0.489 80 Q N -1.391 118.423 119.800 0.024 0.000 2.079 80 Q HA -0.196 4.776 4.340 1.054 0.000 0.200 80 Q C 2.259 178.317 176.000 0.097 0.000 0.974 80 Q CA 1.475 57.262 55.803 -0.027 0.000 0.840 80 Q CB -0.284 28.291 28.738 -0.272 0.000 0.898 80 Q HN 0.839 nan 8.270 nan 0.000 0.430 81 W N 0.505 121.718 121.300 -0.145 0.000 2.363 81 W HA -0.234 5.057 4.660 1.052 0.000 0.296 81 W C 1.755 178.040 176.519 -0.390 0.000 1.212 81 W CA 1.116 58.289 57.345 -0.286 0.000 1.260 81 W CB -0.347 29.019 29.460 -0.157 0.000 1.131 81 W HN 0.167 nan 8.180 nan 0.000 0.530 82 F N 1.070 120.817 119.950 -0.337 0.000 2.095 82 F HA -0.283 4.881 4.527 1.062 0.000 0.298 82 F C 2.169 177.820 175.800 -0.248 0.000 1.104 82 F CA 2.648 60.486 58.000 -0.269 0.000 1.232 82 F CB -0.810 37.992 39.000 -0.329 0.000 0.987 82 F HN -0.315 nan 8.300 nan 0.000 0.475 83 V N 1.168 121.103 119.914 0.035 0.000 2.427 83 V HA -0.273 4.480 4.120 1.054 0.000 0.248 83 V C 2.552 178.505 176.094 -0.236 0.000 1.051 83 V CA 2.064 64.370 62.300 0.010 0.000 1.048 83 V CB -0.868 31.163 31.823 0.347 0.000 0.666 83 V HN 0.352 nan 8.190 nan 0.000 0.456 84 R N 0.235 120.461 120.500 -0.457 0.000 2.112 84 R HA -0.234 4.738 4.340 1.054 0.000 0.242 84 R C 2.299 178.123 176.300 -0.793 0.000 1.137 84 R CA 2.151 57.714 56.100 -0.894 0.000 0.944 84 R CB -0.228 28.992 30.300 -1.800 0.000 0.857 84 R HN 0.459 nan 8.270 nan 0.000 0.435 85 E N 0.110 119.730 120.200 -0.967 0.000 2.107 85 E HA -0.112 4.871 4.350 1.054 0.000 0.191 85 E C 1.916 178.141 176.600 -0.625 0.000 0.982 85 E CA 1.113 56.943 56.400 -0.949 0.000 0.809 85 E CB -0.298 28.430 29.700 -1.619 0.000 0.756 85 E HN 0.493 nan 8.360 nan 0.000 0.459 86 A N 1.048 123.509 122.820 -0.598 0.000 1.883 86 A HA -0.174 4.778 4.320 1.054 0.000 0.217 86 A C 2.602 180.056 177.584 -0.217 0.000 1.186 86 A CA 1.793 53.609 52.037 -0.369 0.000 0.624 86 A CB -0.779 17.968 19.000 -0.422 0.000 0.822 86 A HN 0.151 nan 8.150 nan 0.000 0.444 87 V N -0.302 119.468 119.914 -0.240 0.000 2.515 87 V HA -0.182 4.570 4.120 1.054 0.000 0.250 87 V C 2.621 178.635 176.094 -0.133 0.000 1.058 87 V CA 2.122 64.326 62.300 -0.160 0.000 1.064 87 V CB -0.753 30.977 31.823 -0.155 0.000 0.675 87 V HN 0.645 nan 8.190 nan 0.000 0.461 88 R N 0.386 120.758 120.500 -0.213 0.000 2.115 88 R HA -0.110 4.862 4.340 1.054 0.000 0.226 88 R C 2.110 178.331 176.300 -0.133 0.000 1.100 88 R CA 1.832 57.816 56.100 -0.192 0.000 0.980 88 R CB -0.020 30.101 30.300 -0.297 0.000 0.875 88 R HN 0.672 nan 8.270 nan 0.000 0.445 89 T N -3.683 110.798 114.554 -0.123 0.000 2.975 89 T HA 0.053 5.036 4.350 1.054 0.000 0.257 89 T C 0.290 174.980 174.700 -0.017 0.000 1.003 89 T CA -0.533 61.523 62.100 -0.074 0.000 0.932 89 T CB -0.228 68.591 68.868 -0.082 0.000 1.087 89 T HN 0.172 nan 8.240 nan 0.000 0.512 90 Y N 2.735 122.975 120.300 -0.100 0.000 2.717 90 Y HA 0.346 5.529 4.550 1.055 0.000 0.330 90 Y C 1.524 177.393 175.900 -0.052 0.000 1.217 90 Y CA 1.193 59.254 58.100 -0.065 0.000 1.506 90 Y CB -0.094 38.325 38.460 -0.068 0.000 1.268 90 Y HN 0.459 nan 8.280 nan 0.000 0.561 91 G N 4.738 113.153 108.800 -0.642 0.000 2.199 91 G HA2 -0.319 4.274 3.960 1.054 0.000 0.254 91 G HA3 -0.319 4.274 3.960 1.054 0.000 0.254 91 G C 1.124 175.897 174.900 -0.212 0.000 0.982 91 G CA 0.631 45.463 45.100 -0.447 0.000 0.632 91 G HN 0.676 nan 8.290 nan 0.000 0.529 92 R N -0.036 120.370 120.500 -0.157 0.000 2.342 92 R HA 0.274 5.246 4.340 1.054 0.000 0.204 92 R C 0.187 176.437 176.300 -0.082 0.000 0.882 92 R CA 0.319 56.362 56.100 -0.096 0.000 1.041 92 R CB 0.662 30.921 30.300 -0.068 0.000 1.188 92 R HN 0.443 nan 8.270 nan 0.000 0.598 93 E N 0.740 120.886 120.200 -0.090 0.000 2.218 93 E HA 0.098 5.081 4.350 1.054 0.000 0.263 93 E C -0.199 176.358 176.600 -0.071 0.000 0.879 93 E CA -0.304 56.062 56.400 -0.056 0.000 0.762 93 E CB 2.274 31.962 29.700 -0.019 0.000 1.166 93 E HN -0.086 nan 8.360 nan 0.000 0.415 94 I N 3.091 123.626 120.570 -0.058 0.000 2.286 94 I HA -0.284 4.519 4.170 1.054 0.000 0.248 94 I C 2.324 178.420 176.117 -0.036 0.000 1.115 94 I CA 1.847 63.109 61.300 -0.062 0.000 1.392 94 I CB -0.122 37.850 38.000 -0.046 0.000 1.065 94 I HN 0.632 nan 8.210 nan 0.000 0.418 95 Q N -0.268 119.525 119.800 -0.010 0.000 2.050 95 Q HA -0.183 4.789 4.340 1.054 0.000 0.202 95 Q C 2.187 178.208 176.000 0.035 0.000 0.980 95 Q CA 2.454 58.264 55.803 0.012 0.000 0.840 95 Q CB -0.070 28.679 28.738 0.018 0.000 0.898 95 Q HN 0.421 nan 8.270 nan 0.000 0.424 96 V N 0.414 120.351 119.914 0.039 0.000 2.427 96 V HA -0.214 4.538 4.120 1.054 0.000 0.248 96 V C 2.239 178.403 176.094 0.116 0.000 1.051 96 V CA 2.023 64.373 62.300 0.083 0.000 1.048 96 V CB -0.721 31.154 31.823 0.087 0.000 0.666 96 V HN 0.478 nan 8.190 nan 0.000 0.456 97 T N -0.220 114.316 114.554 -0.029 0.000 2.684 97 T HA -0.218 4.764 4.350 1.054 0.000 0.267 97 T C 1.796 176.534 174.700 0.064 0.000 1.036 97 T CA 1.757 63.761 62.100 -0.161 0.000 1.148 97 T CB -0.224 68.409 68.868 -0.391 0.000 0.863 97 T HN 0.594 nan 8.240 nan 0.000 0.436 98 E N 0.645 120.868 120.200 0.039 0.000 2.106 98 E HA -0.012 4.970 4.350 1.054 0.000 0.192 98 E C 2.315 178.985 176.600 0.116 0.000 0.984 98 E CA 0.690 57.128 56.400 0.064 0.000 0.806 98 E CB -0.261 29.455 29.700 0.027 0.000 0.750 98 E HN 0.422 nan 8.360 nan 0.000 0.458 99 L N 0.680 121.991 121.223 0.148 0.000 2.046 99 L HA -0.192 4.781 4.340 1.054 0.000 0.208 99 L C 2.417 179.464 176.870 0.294 0.000 1.077 99 L CA 1.003 55.977 54.840 0.224 0.000 0.747 99 L CB -0.267 41.965 42.059 0.287 0.000 0.896 99 L HN 0.172 nan 8.230 nan 0.000 0.432 100 L N -0.773 120.632 121.223 0.304 0.000 2.313 100 L HA -0.076 4.897 4.340 1.054 0.000 0.214 100 L C 1.972 178.961 176.870 0.199 0.000 1.119 100 L CA 0.305 55.311 54.840 0.277 0.000 0.809 100 L CB -0.460 41.714 42.059 0.191 0.000 0.933 100 L HN 0.303 nan 8.230 nan 0.000 0.449 101 N N 0.470 119.309 118.700 0.233 0.000 2.270 101 N HA -0.102 5.271 4.740 1.054 0.000 0.181 101 N C 1.581 177.146 175.510 0.092 0.000 1.016 101 N CA 1.084 54.230 53.050 0.160 0.000 0.870 101 N CB 0.130 38.710 38.487 0.155 0.000 0.979 101 N HN 0.331 nan 8.380 nan 0.000 0.431 102 K N -0.699 119.753 120.400 0.087 0.000 2.348 102 K HA 0.265 5.218 4.320 1.054 0.000 0.194 102 K C 0.132 176.740 176.600 0.013 0.000 1.052 102 K CA 0.198 56.510 56.287 0.042 0.000 1.004 102 K CB 0.973 33.493 32.500 0.034 0.000 0.873 102 K HN 0.013 nan 8.250 nan 0.000 0.523 103 L N 1.018 122.254 121.223 0.021 0.000 2.341 103 L HA 0.339 5.311 4.340 1.054 0.000 0.267 103 L C -0.856 175.977 176.870 -0.060 0.000 1.009 103 L CA -1.058 53.733 54.840 -0.081 0.000 0.819 103 L CB 1.893 43.804 42.059 -0.247 0.000 1.323 103 L HN -0.073 nan 8.230 nan 0.000 0.425 104 D N 1.082 121.389 120.400 -0.155 0.000 2.168 104 D HA 0.408 5.681 4.640 1.054 0.000 0.246 104 D C -1.073 175.055 176.300 -0.287 0.000 1.050 104 D CA 0.016 53.917 54.000 -0.165 0.000 0.857 104 D CB 1.836 42.468 40.800 -0.280 0.000 1.169 104 D HN 0.053 nan 8.370 nan 0.000 0.453 105 F N 1.634 121.522 119.950 -0.104 0.000 2.402 105 F HA 0.247 5.404 4.527 1.050 0.000 0.355 105 F C -0.052 175.651 175.800 -0.162 0.000 1.123 105 F CA -0.850 57.115 58.000 -0.059 0.000 1.021 105 F CB 0.748 39.797 39.000 0.082 0.000 1.160 105 F HN 0.159 nan 8.300 nan 0.000 0.451 106 Y N 2.806 123.191 120.300 0.141 0.000 2.365 106 Y HA 0.481 5.663 4.550 1.054 0.000 0.340 106 Y C -0.051 175.693 175.900 -0.259 0.000 1.016 106 Y CA -0.751 57.338 58.100 -0.019 0.000 1.196 106 Y CB 0.856 39.344 38.460 0.047 0.000 1.167 106 Y HN 0.197 nan 8.280 nan 0.000 0.509 107 V N 6.107 126.007 119.914 -0.024 0.000 2.409 107 V HA 0.293 5.046 4.120 1.054 0.000 0.291 107 V C -0.469 175.611 176.094 -0.024 0.000 1.020 107 V CA -0.991 61.260 62.300 -0.082 0.000 0.848 107 V CB 1.864 33.699 31.823 0.021 0.000 0.990 107 V HN 0.623 nan 8.190 nan 0.000 0.430 108 L N 8.409 129.601 121.223 -0.051 0.000 2.297 108 L HA 0.437 5.410 4.340 1.054 0.000 0.277 108 L C -1.353 175.623 176.870 0.176 0.000 1.040 108 L CA -1.817 53.076 54.840 0.088 0.000 0.867 108 L CB 2.257 44.393 42.059 0.129 0.000 1.244 108 L HN 0.449 nan 8.230 nan 0.000 0.433 109 P HA -0.068 nan 4.420 nan 0.000 0.217 109 P C 0.002 177.434 177.300 0.220 0.000 1.151 109 P CA 0.830 64.085 63.100 0.259 0.000 0.828 109 P CB 0.437 32.356 31.700 0.366 0.000 0.788 110 V N 0.659 120.709 119.914 0.226 0.000 2.567 110 V HA 0.127 4.880 4.120 1.054 0.000 0.298 110 V C 0.978 177.086 176.094 0.022 0.000 1.047 110 V CA -0.448 61.888 62.300 0.060 0.000 0.880 110 V CB 1.929 33.658 31.823 -0.156 0.000 1.009 110 V HN -0.154 nan 8.190 nan 0.000 0.429 111 L N 4.082 125.355 121.223 0.084 0.000 2.084 111 L HA 0.296 5.269 4.340 1.054 0.000 0.202 111 L C 1.404 178.234 176.870 -0.066 0.000 1.074 111 L CA 1.701 56.556 54.840 0.024 0.000 0.757 111 L CB -0.198 41.866 42.059 0.008 0.000 0.918 111 L HN 0.718 nan 8.230 nan 0.000 0.444 112 N N 0.380 119.072 118.700 -0.013 0.000 3.124 112 N HA 0.078 5.450 4.740 1.054 0.000 0.284 112 N C 1.007 176.521 175.510 0.007 0.000 1.209 112 N CA 0.221 53.282 53.050 0.018 0.000 1.149 112 N CB -0.427 38.137 38.487 0.129 0.000 1.434 112 N HN 0.403 nan 8.380 nan 0.000 0.529 113 I N -0.042 120.422 120.570 -0.178 0.000 2.315 113 I HA -0.225 4.577 4.170 1.054 0.000 0.248 113 I C 1.259 177.304 176.117 -0.120 0.000 1.117 113 I CA 0.838 61.911 61.300 -0.377 0.000 1.404 113 I CB 0.061 37.550 38.000 -0.850 0.000 1.071 113 I HN 0.264 nan 8.210 nan 0.000 0.419 114 D N 0.899 121.274 120.400 -0.043 0.000 2.117 114 D HA -0.134 5.139 4.640 1.054 0.000 0.197 114 D C 2.228 178.597 176.300 0.115 0.000 0.987 114 D CA 1.603 55.622 54.000 0.033 0.000 0.829 114 D CB -0.614 40.210 40.800 0.040 0.000 0.961 114 D HN 0.394 nan 8.370 nan 0.000 0.460 115 G N -0.331 108.580 108.800 0.186 0.000 2.402 115 G HA2 -0.303 4.290 3.960 1.054 0.000 0.216 115 G HA3 -0.303 4.290 3.960 1.054 0.000 0.216 115 G C 1.601 176.751 174.900 0.416 0.000 1.162 115 G CA 0.513 45.816 45.100 0.338 0.000 0.777 115 G HN 0.250 nan 8.290 nan 0.000 0.539 116 Y N 1.399 121.855 120.300 0.261 0.000 2.097 116 Y HA -0.155 5.022 4.550 1.045 0.000 0.282 116 Y C 2.634 178.786 175.900 0.420 0.000 1.152 116 Y CA 1.555 59.858 58.100 0.337 0.000 1.136 116 Y CB -0.265 38.329 38.460 0.224 0.000 0.975 116 Y HN 0.186 nan 8.280 nan 0.000 0.498 117 I N -1.270 119.494 120.570 0.322 0.000 2.208 117 I HA -0.376 4.427 4.170 1.054 0.000 0.245 117 I C 2.081 178.354 176.117 0.261 0.000 1.097 117 I CA 1.748 63.204 61.300 0.259 0.000 1.363 117 I CB -0.637 37.491 38.000 0.214 0.000 1.051 117 I HN 0.237 nan 8.210 nan 0.000 0.413 118 Y N 1.909 122.256 120.300 0.079 0.000 2.256 118 Y HA -0.293 4.887 4.550 1.051 0.000 0.288 118 Y C 2.914 178.835 175.900 0.034 0.000 1.155 118 Y CA 1.940 60.026 58.100 -0.023 0.000 1.203 118 Y CB -0.598 37.717 38.460 -0.242 0.000 0.980 118 Y HN 0.333 nan 8.280 nan 0.000 0.530 119 T N -4.236 110.421 114.554 0.172 0.000 2.995 119 T HA -0.201 4.781 4.350 1.054 0.000 0.269 119 T C 1.507 176.199 174.700 -0.013 0.000 1.091 119 T CA 1.170 63.301 62.100 0.052 0.000 1.128 119 T CB -0.723 68.241 68.868 0.160 0.000 0.891 119 T HN 0.459 nan 8.240 nan 0.000 0.492 120 W N 1.975 123.281 121.300 0.010 0.000 2.812 120 W HA 0.181 5.468 4.660 1.046 0.000 0.263 120 W C 2.704 179.208 176.519 -0.025 0.000 1.284 120 W CA 0.785 58.139 57.345 0.016 0.000 1.430 120 W CB 0.167 29.566 29.460 -0.101 0.000 1.088 120 W HN 0.453 nan 8.180 nan 0.000 0.623 121 T N -4.227 110.389 114.554 0.103 0.000 3.038 121 T HA 0.174 5.156 4.350 1.054 0.000 0.244 121 T C 1.555 176.170 174.700 -0.141 0.000 1.016 121 T CA 0.507 62.617 62.100 0.016 0.000 1.098 121 T CB 0.162 69.047 68.868 0.030 0.000 0.954 121 T HN -0.212 nan 8.240 nan 0.000 0.469 122 K N 0.201 120.370 120.400 -0.385 0.000 2.556 122 K HA 0.330 5.283 4.320 1.054 0.000 0.201 122 K C 0.215 176.535 176.600 -0.466 0.000 1.423 122 K CA 0.221 56.205 56.287 -0.504 0.000 1.010 122 K CB 1.266 33.241 32.500 -0.875 0.000 1.409 122 K HN 0.265 nan 8.250 nan 0.000 0.538 123 S N 1.333 116.713 115.700 -0.534 0.000 2.461 123 S HA 0.255 5.357 4.470 1.054 0.000 0.216 123 S C 0.268 174.770 174.600 -0.163 0.000 1.201 123 S CA -0.451 57.611 58.200 -0.230 0.000 1.171 123 S CB 1.110 64.269 63.200 -0.068 0.000 1.169 123 S HN 0.146 nan 8.310 nan 0.000 0.456 124 R N 2.928 123.227 120.500 -0.336 0.000 2.159 124 R HA 0.069 5.042 4.340 1.054 0.000 0.237 124 R C 0.341 176.146 176.300 -0.826 0.000 1.131 124 R CA 2.001 57.680 56.100 -0.702 0.000 0.982 124 R CB -0.414 29.233 30.300 -1.088 0.000 0.868 124 R HN 0.624 nan 8.270 nan 0.000 0.453 125 F N -0.823 119.094 119.950 -0.055 0.000 2.639 125 F HA 0.216 5.371 4.527 1.047 0.000 0.300 125 F C 0.514 176.310 175.800 -0.007 0.000 1.109 125 F CA -0.966 56.985 58.000 -0.082 0.000 1.335 125 F CB -0.268 38.702 39.000 -0.049 0.000 1.014 125 F HN 0.041 nan 8.300 nan 0.000 0.537 126 W N 3.623 124.929 121.300 0.009 0.000 2.170 126 W HA 0.099 5.394 4.660 1.059 0.000 0.342 126 W C 1.126 177.635 176.519 -0.017 0.000 1.294 126 W CA 0.212 57.597 57.345 0.065 0.000 1.246 126 W CB 0.733 30.330 29.460 0.227 0.000 1.156 126 W HN 0.253 nan 8.180 nan 0.000 0.572 127 R N 1.866 121.965 120.500 -0.668 0.000 2.561 127 R HA 0.209 5.181 4.340 1.054 0.000 0.213 127 R C 0.270 176.295 176.300 -0.459 0.000 0.885 127 R CA -0.315 55.481 56.100 -0.507 0.000 1.002 127 R CB 0.165 30.028 30.300 -0.728 0.000 1.432 127 R HN 0.189 nan 8.270 nan 0.000 0.651 128 K N 1.860 121.845 120.400 -0.692 0.000 2.140 128 K HA 0.127 5.079 4.320 1.054 0.000 0.237 128 K C 0.320 177.066 176.600 0.242 0.000 1.045 128 K CA 0.363 56.527 56.287 -0.205 0.000 0.896 128 K CB 0.624 32.959 32.500 -0.275 0.000 1.122 128 K HN 0.178 nan 8.250 nan 0.000 0.503 129 T N -0.953 113.721 114.554 0.201 0.000 2.715 129 T HA 0.139 5.121 4.350 1.054 0.000 0.320 129 T C 0.810 175.659 174.700 0.248 0.000 1.046 129 T CA -0.326 61.891 62.100 0.195 0.000 0.983 129 T CB 0.435 69.333 68.868 0.049 0.000 1.183 129 T HN 0.359 nan 8.240 nan 0.000 0.522 130 R N 0.461 120.977 120.500 0.026 0.000 2.629 130 R HA 0.260 5.232 4.340 1.054 0.000 0.386 130 R C 0.402 176.472 176.300 -0.383 0.000 1.071 130 R CA -0.240 55.779 56.100 -0.136 0.000 1.104 130 R CB -0.187 29.993 30.300 -0.200 0.000 1.370 130 R HN 0.854 nan 8.270 nan 0.000 0.574 131 S N 0.402 115.754 115.700 -0.580 0.000 2.562 131 S HA 0.218 5.320 4.470 1.054 0.000 0.281 131 S C 0.771 174.830 174.600 -0.901 0.000 1.333 131 S CA -0.381 56.981 58.200 -1.397 0.000 1.052 131 S CB 1.221 63.868 63.200 -0.922 0.000 0.884 131 S HN 0.276 nan 8.310 nan 0.000 0.506 132 T N -0.517 113.426 114.554 -1.019 0.000 2.922 132 T HA 0.549 5.531 4.350 1.054 0.000 0.281 132 T C -0.580 173.921 174.700 -0.331 0.000 1.005 132 T CA -0.914 60.987 62.100 -0.331 0.000 0.982 132 T CB 0.713 69.554 68.868 -0.045 0.000 1.158 132 T HN 0.803 nan 8.240 nan 0.000 0.566 133 H N -0.411 118.645 119.070 -0.023 0.000 2.747 133 H HA 0.335 5.523 4.556 1.052 0.000 0.371 133 H C 0.869 176.216 175.328 0.031 0.000 1.161 133 H CA -0.398 55.659 56.048 0.016 0.000 1.167 133 H CB 2.126 31.889 29.762 0.001 0.000 1.732 133 H HN 0.905 nan 8.280 nan 0.000 0.544 134 T N -1.283 113.366 114.554 0.158 0.000 3.023 134 T HA -0.019 4.963 4.350 1.054 0.000 0.266 134 T C 1.609 176.358 174.700 0.082 0.000 1.093 134 T CA 0.934 63.095 62.100 0.101 0.000 1.129 134 T CB -0.059 68.855 68.868 0.076 0.000 0.899 134 T HN 0.631 nan 8.240 nan 0.000 0.491 135 G N 0.964 109.817 108.800 0.089 0.000 2.760 135 G HA2 0.236 4.829 3.960 1.054 0.000 0.214 135 G HA3 0.236 4.829 3.960 1.054 0.000 0.214 135 G C 0.581 175.482 174.900 0.001 0.000 1.212 135 G CA 0.132 45.254 45.100 0.037 0.000 0.858 135 G HN 0.542 nan 8.290 nan 0.000 0.611 136 S N 0.496 116.161 115.700 -0.058 0.000 2.560 136 S HA 0.220 5.323 4.470 1.054 0.000 0.284 136 S C 1.708 176.275 174.600 -0.055 0.000 1.327 136 S CA 0.559 58.670 58.200 -0.149 0.000 1.055 136 S CB 0.988 63.920 63.200 -0.448 0.000 0.868 136 S HN 0.589 nan 8.310 nan 0.000 0.506 137 S N 3.231 118.902 115.700 -0.048 0.000 2.593 137 S HA 0.134 5.237 4.470 1.054 0.000 0.217 137 S C 0.723 175.325 174.600 0.002 0.000 0.966 137 S CA -0.447 57.751 58.200 -0.004 0.000 0.914 137 S CB -0.717 62.482 63.200 -0.002 0.000 0.776 137 S HN 0.625 nan 8.310 nan 0.000 0.523 138 c N 1.684 120.256 118.600 -0.047 0.000 2.595 138 c HA 0.578 5.781 4.570 1.054 0.000 0.384 138 c C 0.432 174.582 174.090 0.100 0.000 1.289 138 c CA -0.657 55.664 56.329 -0.014 0.000 2.372 138 c CB -0.414 42.020 42.510 -0.127 0.000 2.593 138 c HN 0.578 nan 8.230 nan 0.000 0.639 139 I N 1.461 122.124 120.570 0.155 0.000 2.582 139 I HA 0.639 5.441 4.170 1.054 0.000 0.292 139 I C 0.250 176.547 176.117 0.301 0.000 1.066 139 I CA 0.157 61.564 61.300 0.178 0.000 1.053 139 I CB 1.625 39.657 38.000 0.053 0.000 1.241 139 I HN 0.965 nan 8.210 nan 0.000 0.421 140 G N 3.229 112.153 108.800 0.206 0.000 2.712 140 G HA2 -0.065 4.528 3.960 1.054 0.000 0.686 140 G HA3 -0.065 4.528 3.960 1.054 0.000 0.686 140 G C -0.839 174.222 174.900 0.267 0.000 1.181 140 G CA -0.942 44.301 45.100 0.238 0.000 0.762 140 G HN 0.590 nan 8.290 nan 0.000 0.641 141 T N 1.257 115.916 114.554 0.176 0.000 2.885 141 T HA 0.540 5.523 4.350 1.054 0.000 0.285 141 T C -0.417 174.336 174.700 0.089 0.000 1.019 141 T CA -0.312 61.881 62.100 0.154 0.000 1.010 141 T CB 1.803 70.671 68.868 0.001 0.000 1.022 141 T HN 0.758 nan 8.240 nan 0.000 0.466 142 D N 3.121 123.581 120.400 0.099 0.000 2.336 142 D HA 0.187 5.459 4.640 1.054 0.000 0.249 142 D C -1.259 175.171 176.300 0.217 0.000 1.213 142 D CA -2.273 51.827 54.000 0.166 0.000 0.870 142 D CB 1.339 42.260 40.800 0.201 0.000 1.076 142 D HN 0.076 nan 8.370 nan 0.000 0.483 143 P HA -0.117 nan 4.420 nan 0.000 0.220 143 P C 0.659 178.253 177.300 0.491 0.000 1.148 143 P CA 0.718 63.946 63.100 0.214 0.000 0.803 143 P CB 0.291 32.032 31.700 0.069 0.000 0.782 144 N N -0.474 118.579 118.700 0.589 0.000 2.322 144 N HA 0.045 5.418 4.740 1.054 0.000 0.216 144 N C 0.942 176.710 175.510 0.430 0.000 1.144 144 N CA 0.027 53.446 53.050 0.615 0.000 0.830 144 N CB -0.296 38.446 38.487 0.425 0.000 1.034 144 N HN -0.036 nan 8.380 nan 0.000 0.484 145 R N -1.144 119.577 120.500 0.367 0.000 2.565 145 R HA 0.248 5.221 4.340 1.054 0.000 0.347 145 R C 0.594 177.098 176.300 0.340 0.000 1.010 145 R CA -0.066 56.205 56.100 0.285 0.000 1.126 145 R CB 0.176 30.576 30.300 0.167 0.000 1.331 145 R HN 0.187 nan 8.270 nan 0.000 0.552 146 N N 0.212 119.098 118.700 0.310 0.000 2.205 146 N HA 0.096 5.469 4.740 1.054 0.000 0.201 146 N C -0.625 174.774 175.510 -0.185 0.000 1.128 146 N CA -0.005 53.097 53.050 0.085 0.000 0.867 146 N CB 0.479 38.864 38.487 -0.169 0.000 0.996 146 N HN -0.072 nan 8.380 nan 0.000 0.503 147 F N 0.664 120.662 119.950 0.080 0.000 2.380 147 F HA 0.193 5.301 4.527 0.968 0.000 0.321 147 F C 0.987 176.770 175.800 -0.027 0.000 1.103 147 F CA -0.811 57.119 58.000 -0.117 0.000 1.067 147 F CB 0.635 39.582 39.000 -0.089 0.000 1.265 147 F HN -0.149 nan 8.300 nan 0.000 0.517 148 D N 1.582 121.982 120.400 -0.001 0.000 2.713 148 D HA 0.390 5.662 4.640 1.054 0.000 0.229 148 D C -0.908 175.586 176.300 0.323 0.000 1.136 148 D CA 0.190 54.258 54.000 0.115 0.000 1.010 148 D CB -0.401 40.418 40.800 0.033 0.000 1.084 148 D HN 0.532 nan 8.370 nan 0.000 0.495 149 A N 0.912 123.893 122.820 0.268 0.000 2.702 149 A HA 0.587 5.540 4.320 1.054 0.000 0.305 149 A C 1.007 178.467 177.584 -0.206 0.000 1.213 149 A CA -0.326 51.753 52.037 0.071 0.000 0.745 149 A CB 0.463 19.644 19.000 0.303 0.000 1.161 149 A HN 0.405 nan 8.150 nan 0.000 0.445 150 G N 0.886 109.486 108.800 -0.333 0.000 2.341 150 G HA2 -0.282 4.310 3.960 1.054 0.000 0.292 150 G HA3 -0.282 4.310 3.960 1.054 0.000 0.292 150 G C 0.246 175.135 174.900 -0.019 0.000 1.021 150 G CA 0.586 45.541 45.100 -0.241 0.000 0.905 150 G HN 1.679 nan 8.290 nan 0.000 0.508 151 W N -1.008 120.245 121.300 -0.079 0.000 2.476 151 W HA 0.275 5.555 4.660 1.033 0.000 0.338 151 W C 1.318 177.818 176.519 -0.031 0.000 1.328 151 W CA 0.604 57.927 57.345 -0.037 0.000 1.300 151 W CB -0.186 29.248 29.460 -0.044 0.000 1.252 151 W HN 0.964 nan 8.180 nan 0.000 0.568 152 c N 4.349 122.439 118.600 -0.851 0.000 4.320 152 c HA -0.300 4.903 4.570 1.054 0.000 0.281 152 c C 2.054 175.888 174.090 -0.426 0.000 1.432 152 c CA 1.350 57.162 56.329 -0.863 0.000 1.884 152 c CB -2.171 39.411 42.510 -1.546 0.000 1.378 152 c HN 0.906 nan 8.230 nan 0.000 0.771 153 E N 0.375 120.428 120.200 -0.244 0.000 2.107 153 E HA 0.081 5.064 4.350 1.054 0.000 0.191 153 E C 0.897 177.439 176.600 -0.097 0.000 0.982 153 E CA 1.443 57.760 56.400 -0.138 0.000 0.809 153 E CB 0.104 29.760 29.700 -0.073 0.000 0.756 153 E HN 0.925 nan 8.360 nan 0.000 0.459 154 I N -5.459 115.066 120.570 -0.075 0.000 2.913 154 I HA 0.535 5.338 4.170 1.054 0.000 0.302 154 I C 0.391 176.490 176.117 -0.031 0.000 1.246 154 I CA -0.703 60.572 61.300 -0.042 0.000 1.010 154 I CB 2.098 40.092 38.000 -0.011 0.000 1.259 154 I HN 0.141 nan 8.210 nan 0.000 0.434 155 G N 2.666 111.446 108.800 -0.034 0.000 2.203 155 G HA2 0.007 4.600 3.960 1.054 0.000 0.263 155 G HA3 0.007 4.600 3.960 1.054 0.000 0.263 155 G C 0.050 174.933 174.900 -0.029 0.000 1.012 155 G CA 0.586 45.667 45.100 -0.032 0.000 0.749 155 G HN 1.627 nan 8.290 nan 0.000 0.512 156 A N -1.401 121.387 122.820 -0.053 0.000 2.486 156 A HA 0.943 5.896 4.320 1.054 0.000 0.289 156 A C 0.016 177.566 177.584 -0.056 0.000 1.176 156 A CA 0.491 52.497 52.037 -0.052 0.000 0.757 156 A CB 1.653 20.594 19.000 -0.098 0.000 1.337 156 A HN 1.518 nan 8.150 nan 0.000 0.423 157 S N -0.986 114.706 115.700 -0.013 0.000 2.501 157 S HA 0.490 5.593 4.470 1.054 0.000 0.301 157 S C 0.315 174.968 174.600 0.089 0.000 1.096 157 S CA -0.710 57.504 58.200 0.024 0.000 1.063 157 S CB 0.863 64.095 63.200 0.053 0.000 1.042 157 S HN 0.555 nan 8.310 nan 0.000 0.494 158 R N 2.225 122.765 120.500 0.068 0.000 2.310 158 R HA 0.167 5.140 4.340 1.054 0.000 0.202 158 R C 0.053 176.460 176.300 0.178 0.000 0.933 158 R CA 0.000 56.185 56.100 0.141 0.000 1.054 158 R CB -0.937 29.384 30.300 0.035 0.000 0.985 158 R HN 0.519 nan 8.270 nan 0.000 0.489 159 N N 1.914 120.654 118.700 0.067 0.000 2.408 159 N HA 0.108 5.481 4.740 1.054 0.000 0.257 159 N C -2.007 173.251 175.510 -0.420 0.000 1.064 159 N CA -2.251 50.725 53.050 -0.124 0.000 0.952 159 N CB 1.684 40.117 38.487 -0.091 0.000 1.093 159 N HN -0.197 nan 8.380 nan 0.000 0.490 160 P HA -0.060 nan 4.420 nan 0.000 0.220 160 P C 0.618 177.561 177.300 -0.594 0.000 1.144 160 P CA 1.004 63.274 63.100 -1.384 0.000 0.800 160 P CB 0.232 31.297 31.700 -1.059 0.000 0.772 161 c N -2.027 116.371 118.600 -0.336 0.000 2.594 161 c HA 0.131 5.333 4.570 1.054 0.000 0.265 161 c C 0.894 174.921 174.090 -0.105 0.000 1.351 161 c CA -0.214 56.018 56.329 -0.162 0.000 1.744 161 c CB -1.318 41.120 42.510 -0.120 0.000 1.890 161 c HN 0.196 nan 8.230 nan 0.000 0.551 162 D N 0.981 121.323 120.400 -0.096 0.000 2.283 162 D HA 0.117 5.390 4.640 1.054 0.000 0.248 162 D C 1.096 177.377 176.300 -0.031 0.000 1.072 162 D CA -0.108 53.866 54.000 -0.044 0.000 0.929 162 D CB 0.538 41.331 40.800 -0.011 0.000 1.182 162 D HN 0.150 nan 8.370 nan 0.000 0.433 163 E N -0.121 120.040 120.200 -0.064 0.000 2.268 163 E HA -0.082 4.900 4.350 1.054 0.000 0.195 163 E C 1.133 177.714 176.600 -0.033 0.000 0.995 163 E CA 0.864 57.194 56.400 -0.117 0.000 0.836 163 E CB -0.117 29.502 29.700 -0.135 0.000 0.763 163 E HN 0.517 nan 8.360 nan 0.000 0.491 164 T N -2.070 112.503 114.554 0.032 0.000 3.243 164 T HA 0.051 5.033 4.350 1.054 0.000 0.264 164 T C 0.311 175.082 174.700 0.119 0.000 1.000 164 T CA -0.704 61.442 62.100 0.077 0.000 0.901 164 T CB -0.667 68.233 68.868 0.053 0.000 1.083 164 T HN -0.076 nan 8.240 nan 0.000 0.559 165 Y N 2.431 122.728 120.300 -0.006 0.000 2.810 165 Y HA 0.155 5.339 4.550 1.056 0.000 0.332 165 Y C 1.556 177.493 175.900 0.063 0.000 1.243 165 Y CA -1.440 56.669 58.100 0.015 0.000 1.537 165 Y CB 0.249 38.725 38.460 0.026 0.000 1.265 165 Y HN 0.546 nan 8.280 nan 0.000 0.572 166 c N 4.065 122.494 118.600 -0.285 0.000 2.626 166 c HA 0.649 5.851 4.570 1.054 0.000 0.266 166 c C 1.056 175.027 174.090 -0.199 0.000 1.317 166 c CA -0.049 56.163 56.329 -0.195 0.000 1.716 166 c CB -1.567 40.745 42.510 -0.331 0.000 1.819 166 c HN 1.420 nan 8.230 nan 0.000 0.578 167 G N 1.284 109.433 108.800 -1.084 0.000 2.707 167 G HA2 -0.017 4.576 3.960 1.054 0.000 0.686 167 G HA3 -0.017 4.576 3.960 1.054 0.000 0.686 167 G C -1.841 172.941 174.900 -0.195 0.000 1.315 167 G CA -0.089 44.570 45.100 -0.736 0.000 0.832 167 G HN 0.127 nan 8.290 nan 0.000 0.573 168 P HA 0.391 nan 4.420 nan 0.000 0.241 168 P C 0.548 177.940 177.300 0.153 0.000 1.191 168 P CA 1.766 65.010 63.100 0.240 0.000 0.771 168 P CB 0.421 32.256 31.700 0.226 0.000 0.929 169 A N -0.886 121.868 122.820 -0.110 0.000 2.608 169 A HA 0.639 5.592 4.320 1.054 0.000 0.292 169 A C -1.010 175.810 177.584 -1.273 0.000 1.066 169 A CA -0.456 51.181 52.037 -0.666 0.000 0.676 169 A CB 0.606 19.372 19.000 -0.390 0.000 1.277 169 A HN 0.059 nan 8.150 nan 0.000 0.413 170 A N 0.588 122.199 122.820 -2.016 0.000 2.540 170 A HA 0.474 5.426 4.320 1.054 0.000 0.239 170 A C 0.677 177.777 177.584 -0.808 0.000 1.061 170 A CA 1.113 52.206 52.037 -1.574 0.000 0.758 170 A CB -0.707 17.638 19.000 -1.093 0.000 0.991 170 A HN 1.431 nan 8.150 nan 0.000 0.502 171 E N 0.818 120.608 120.200 -0.684 0.000 2.722 171 E HA -0.269 4.713 4.350 1.054 0.000 0.265 171 E C 1.250 177.605 176.600 -0.408 0.000 1.081 171 E CA 0.719 56.786 56.400 -0.555 0.000 0.781 171 E CB -2.060 27.350 29.700 -0.484 0.000 1.372 171 E HN 1.059 nan 8.360 nan 0.000 0.423 172 S N -0.459 115.009 115.700 -0.387 0.000 2.399 172 S HA -0.132 4.970 4.470 1.054 0.000 0.231 172 S C 0.829 175.314 174.600 -0.191 0.000 1.022 172 S CA 0.664 58.710 58.200 -0.256 0.000 0.983 172 S CB 0.186 63.255 63.200 -0.217 0.000 0.803 172 S HN 0.196 nan 8.310 nan 0.000 0.480 173 E N 1.745 121.813 120.200 -0.219 0.000 2.338 173 E HA 0.262 5.245 4.350 1.054 0.000 0.272 173 E C 0.600 177.114 176.600 -0.143 0.000 1.029 173 E CA -0.214 56.092 56.400 -0.156 0.000 0.872 173 E CB 0.799 30.396 29.700 -0.170 0.000 1.015 173 E HN 0.389 nan 8.360 nan 0.000 0.417 174 K N 1.921 122.285 120.400 -0.060 0.000 2.152 174 K HA -0.209 4.744 4.320 1.054 0.000 0.206 174 K C 1.355 177.902 176.600 -0.088 0.000 1.048 174 K CA 1.475 57.726 56.287 -0.059 0.000 0.933 174 K CB 0.153 32.647 32.500 -0.010 0.000 0.721 174 K HN 0.342 nan 8.250 nan 0.000 0.447 175 E N -0.286 119.857 120.200 -0.096 0.000 2.072 175 E HA -0.128 4.854 4.350 1.054 0.000 0.190 175 E C 2.109 178.622 176.600 -0.145 0.000 0.982 175 E CA 1.846 58.182 56.400 -0.106 0.000 0.803 175 E CB -0.348 29.286 29.700 -0.110 0.000 0.755 175 E HN 0.432 nan 8.360 nan 0.000 0.453 176 T N -0.720 113.682 114.554 -0.254 0.000 2.857 176 T HA -0.085 4.898 4.350 1.054 0.000 0.266 176 T C 1.880 176.358 174.700 -0.370 0.000 1.048 176 T CA 1.190 63.044 62.100 -0.410 0.000 1.139 176 T CB -0.117 68.242 68.868 -0.849 0.000 0.874 176 T HN -0.065 nan 8.240 nan 0.000 0.455 177 K N 2.396 122.613 120.400 -0.306 0.000 2.063 177 K HA 0.144 5.097 4.320 1.054 0.000 0.208 177 K C 2.402 178.931 176.600 -0.118 0.000 1.048 177 K CA 1.515 57.663 56.287 -0.230 0.000 0.928 177 K CB -1.074 31.315 32.500 -0.186 0.000 0.713 177 K HN 0.413 nan 8.250 nan 0.000 0.442 178 A N 1.123 123.900 122.820 -0.071 0.000 1.877 178 A HA -0.125 4.827 4.320 1.054 0.000 0.216 178 A C 2.147 179.774 177.584 0.072 0.000 1.186 178 A CA 1.513 53.552 52.037 0.004 0.000 0.620 178 A CB -0.765 18.234 19.000 -0.003 0.000 0.822 178 A HN 0.378 nan 8.150 nan 0.000 0.443 179 L N -0.316 120.953 121.223 0.076 0.000 1.994 179 L HA -0.173 4.799 4.340 1.054 0.000 0.208 179 L C 2.780 179.731 176.870 0.134 0.000 1.071 179 L CA 2.519 57.459 54.840 0.166 0.000 0.745 179 L CB -1.341 40.880 42.059 0.270 0.000 0.892 179 L HN 0.422 nan 8.230 nan 0.000 0.431 180 A N -0.592 122.232 122.820 0.006 0.000 1.933 180 A HA -0.222 4.730 4.320 1.054 0.000 0.218 180 A C 1.905 179.534 177.584 0.075 0.000 1.175 180 A CA 1.709 53.660 52.037 -0.144 0.000 0.628 180 A CB -0.577 18.107 19.000 -0.527 0.000 0.814 180 A HN 0.481 nan 8.150 nan 0.000 0.444 181 D N -1.136 119.290 120.400 0.043 0.000 2.117 181 D HA -0.136 5.137 4.640 1.054 0.000 0.197 181 D C 1.600 177.964 176.300 0.107 0.000 0.987 181 D CA 1.223 55.266 54.000 0.070 0.000 0.829 181 D CB -0.390 40.437 40.800 0.045 0.000 0.961 181 D HN 0.474 nan 8.370 nan 0.000 0.460 182 F N 1.230 121.186 119.950 0.010 0.000 2.102 182 F HA -0.099 5.061 4.527 1.055 0.000 0.298 182 F C 2.210 177.996 175.800 -0.024 0.000 1.105 182 F CA 1.137 59.132 58.000 -0.008 0.000 1.239 182 F CB -0.188 38.814 39.000 0.004 0.000 0.991 182 F HN -0.126 nan 8.300 nan 0.000 0.474 183 I N 0.039 120.672 120.570 0.106 0.000 2.226 183 I HA -0.289 4.514 4.170 1.054 0.000 0.245 183 I C 2.526 178.640 176.117 -0.004 0.000 1.100 183 I CA 1.230 62.539 61.300 0.014 0.000 1.374 183 I CB -0.591 37.494 38.000 0.140 0.000 1.057 183 I HN 0.112 nan 8.210 nan 0.000 0.413 184 R N 0.653 121.224 120.500 0.118 0.000 2.103 184 R HA -0.223 4.749 4.340 1.054 0.000 0.242 184 R C 2.180 178.450 176.300 -0.051 0.000 1.142 184 R CA 1.802 57.936 56.100 0.058 0.000 0.960 184 R CB -0.602 29.772 30.300 0.123 0.000 0.858 184 R HN 0.496 nan 8.270 nan 0.000 0.439 185 N N 0.673 119.303 118.700 -0.118 0.000 2.270 185 N HA -0.094 5.279 4.740 1.054 0.000 0.181 185 N C -0.292 175.081 175.510 -0.230 0.000 1.016 185 N CA 0.799 53.748 53.050 -0.168 0.000 0.870 185 N CB 0.338 38.704 38.487 -0.201 0.000 0.979 185 N HN -0.050 nan 8.380 nan 0.000 0.431 186 K N 1.591 121.789 120.400 -0.337 0.000 2.354 186 K HA 0.083 5.036 4.320 1.054 0.000 0.257 186 K C 0.798 177.326 176.600 -0.120 0.000 1.062 186 K CA -0.129 55.990 56.287 -0.280 0.000 0.971 186 K CB 1.098 33.303 32.500 -0.492 0.000 1.305 186 K HN 0.197 nan 8.250 nan 0.000 0.449 187 S N 0.586 116.260 115.700 -0.043 0.000 2.536 187 S HA -0.333 4.770 4.470 1.054 0.000 0.336 187 S C 1.227 175.804 174.600 -0.039 0.000 1.415 187 S CA 2.372 60.548 58.200 -0.039 0.000 1.209 187 S CB -0.863 62.318 63.200 -0.032 0.000 0.829 187 S HN 0.499 nan 8.310 nan 0.000 0.605 188 S N 0.638 116.333 115.700 -0.009 0.000 2.497 188 S HA 0.441 5.544 4.470 1.054 0.000 0.218 188 S C 0.641 175.269 174.600 0.048 0.000 1.023 188 S CA -0.028 58.183 58.200 0.018 0.000 0.913 188 S CB 0.016 63.264 63.200 0.079 0.000 0.800 188 S HN 0.592 nan 8.310 nan 0.000 0.505 189 I N 2.888 123.511 120.570 0.088 0.000 2.396 189 I HA 0.167 4.970 4.170 1.054 0.000 0.289 189 I C 0.902 177.087 176.117 0.114 0.000 1.056 189 I CA -0.205 61.198 61.300 0.172 0.000 1.365 189 I CB 0.912 39.063 38.000 0.253 0.000 1.407 189 I HN -0.056 nan 8.210 nan 0.000 0.509 190 K N 5.010 125.487 120.400 0.129 0.000 2.360 190 K HA 0.444 5.396 4.320 1.054 0.000 0.196 190 K C -0.000 176.857 176.600 0.430 0.000 1.049 190 K CA 0.142 56.523 56.287 0.156 0.000 1.049 190 K CB 1.018 33.528 32.500 0.017 0.000 0.881 190 K HN 0.645 nan 8.250 nan 0.000 0.542 191 A N 0.570 123.622 122.820 0.386 0.000 2.549 191 A HA 0.589 5.542 4.320 1.054 0.000 0.297 191 A C -2.079 175.793 177.584 0.481 0.000 1.061 191 A CA -0.663 51.650 52.037 0.460 0.000 0.690 191 A CB 1.203 20.469 19.000 0.443 0.000 1.287 191 A HN 0.135 nan 8.150 nan 0.000 0.402 192 Y N 1.908 122.416 120.300 0.347 0.000 2.338 192 Y HA 0.718 5.886 4.550 1.030 0.000 0.333 192 Y C -1.544 174.582 175.900 0.376 0.000 0.968 192 Y CA -0.926 57.396 58.100 0.370 0.000 1.123 192 Y CB 1.402 40.024 38.460 0.271 0.000 1.165 192 Y HN 0.605 nan 8.280 nan 0.000 0.452 193 L N 6.237 127.322 121.223 -0.229 0.000 2.376 193 L HA 0.555 5.528 4.340 1.054 0.000 0.275 193 L C -0.469 176.265 176.870 -0.227 0.000 0.987 193 L CA -0.790 54.048 54.840 -0.004 0.000 0.828 193 L CB 2.224 44.425 42.059 0.236 0.000 1.249 193 L HN 0.639 nan 8.230 nan 0.000 0.409 194 T N 4.185 118.701 114.554 -0.064 0.000 2.848 194 T HA 0.638 5.621 4.350 1.054 0.000 0.285 194 T C -0.732 174.099 174.700 0.218 0.000 0.995 194 T CA -0.445 61.632 62.100 -0.038 0.000 0.970 194 T CB 0.864 69.671 68.868 -0.101 0.000 0.976 194 T HN 0.256 nan 8.240 nan 0.000 0.441 195 I N 6.095 126.731 120.570 0.111 0.000 2.339 195 I HA 0.478 5.281 4.170 1.054 0.000 0.290 195 I C 0.468 176.572 176.117 -0.021 0.000 0.994 195 I CA -0.584 60.822 61.300 0.177 0.000 1.191 195 I CB 1.000 39.125 38.000 0.208 0.000 1.343 195 I HN 0.724 nan 8.210 nan 0.000 0.458 196 H N 3.187 122.361 119.070 0.173 0.000 2.906 196 H HA 0.715 5.827 4.556 0.928 0.000 0.337 196 H C -0.420 175.044 175.328 0.225 0.000 1.257 196 H CA -0.594 55.559 56.048 0.174 0.000 1.192 196 H CB 2.593 32.400 29.762 0.075 0.000 1.912 196 H HN 0.615 nan 8.280 nan 0.000 0.573 197 S N -0.204 115.739 115.700 0.405 0.000 2.625 197 S HA 0.476 5.578 4.470 1.054 0.000 0.271 197 S C -1.422 173.408 174.600 0.383 0.000 1.161 197 S CA -0.898 57.524 58.200 0.371 0.000 0.820 197 S CB 1.556 65.004 63.200 0.413 0.000 1.137 197 S HN 0.600 nan 8.310 nan 0.000 0.470 198 Y N -0.481 119.895 120.300 0.127 0.000 2.596 198 Y HA 0.867 6.051 4.550 1.056 0.000 0.326 198 Y C 0.951 176.824 175.900 -0.045 0.000 1.167 198 Y CA -0.341 57.759 58.100 0.000 0.000 1.246 198 Y CB 1.240 39.623 38.460 -0.128 0.000 1.347 198 Y HN 1.595 nan 8.280 nan 0.000 0.515 199 S N -2.199 113.523 115.700 0.037 0.000 4.175 199 S HA -0.174 4.929 4.470 1.054 0.000 0.111 199 S C -0.356 174.124 174.600 -0.200 0.000 0.994 199 S CA 0.013 58.173 58.200 -0.066 0.000 0.926 199 S CB -2.107 60.979 63.200 -0.191 0.000 0.707 199 S HN 0.976 nan 8.310 nan 0.000 0.764 200 Q N 0.546 120.136 119.800 -0.349 0.000 2.451 200 Q HA -0.077 4.896 4.340 1.054 0.000 0.334 200 Q C -0.660 174.869 176.000 -0.786 0.000 1.462 200 Q CA 1.555 56.763 55.803 -0.992 0.000 0.876 200 Q CB -1.640 26.631 28.738 -0.777 0.000 1.125 200 Q HN 0.833 nan 8.270 nan 0.000 0.358 201 M N 0.854 120.226 119.600 -0.380 0.000 2.550 201 M HA 0.627 5.740 4.480 1.054 0.000 0.292 201 M C -0.722 175.670 176.300 0.154 0.000 1.221 201 M CA -0.632 54.646 55.300 -0.037 0.000 0.873 201 M CB 2.477 35.017 32.600 -0.100 0.000 1.727 201 M HN 0.348 nan 8.290 nan 0.000 0.459 202 M N 3.685 123.351 119.600 0.110 0.000 2.053 202 M HA 0.523 5.636 4.480 1.054 0.000 0.297 202 M C -1.928 174.348 176.300 -0.040 0.000 0.921 202 M CA -0.622 54.594 55.300 -0.140 0.000 0.918 202 M CB 0.859 33.317 32.600 -0.236 0.000 1.499 202 M HN 0.521 nan 8.290 nan 0.000 0.422 203 I N 6.015 126.532 120.570 -0.089 0.000 2.441 203 I HA 0.472 5.274 4.170 1.054 0.000 0.295 203 I C -0.694 175.421 176.117 -0.004 0.000 0.994 203 I CA -0.543 60.683 61.300 -0.123 0.000 1.144 203 I CB 1.235 39.116 38.000 -0.198 0.000 1.314 203 I HN 0.685 nan 8.210 nan 0.000 0.445 204 Y N 4.244 124.490 120.300 -0.090 0.000 2.633 204 Y HA 0.797 5.980 4.550 1.054 0.000 0.339 204 Y C -2.964 172.687 175.900 -0.415 0.000 1.045 204 Y CA -3.483 54.433 58.100 -0.306 0.000 1.098 204 Y CB 0.128 38.374 38.460 -0.357 0.000 1.296 204 Y HN 0.291 nan 8.280 nan 0.000 0.494 205 P HA 0.109 nan 4.420 nan 0.000 0.269 205 P C -1.466 175.547 177.300 -0.479 0.000 1.215 205 P CA 0.311 62.995 63.100 -0.694 0.000 0.780 205 P CB 0.307 31.180 31.700 -1.378 0.000 0.898 206 Y N -0.291 119.859 120.300 -0.251 0.000 2.420 206 Y HA 0.270 5.452 4.550 1.052 0.000 0.334 206 Y C 1.695 177.411 175.900 -0.307 0.000 1.094 206 Y CA 0.290 58.192 58.100 -0.330 0.000 1.126 206 Y CB 1.577 39.748 38.460 -0.482 0.000 1.217 206 Y HN 0.268 nan 8.280 nan 0.000 0.462 207 S N 0.429 116.077 115.700 -0.087 0.000 2.475 207 S HA -0.097 5.006 4.470 1.054 0.000 0.224 207 S C 1.384 175.962 174.600 -0.038 0.000 1.042 207 S CA 0.230 58.378 58.200 -0.086 0.000 0.935 207 S CB -0.167 63.003 63.200 -0.050 0.000 0.801 207 S HN 0.793 nan 8.310 nan 0.000 0.509 208 Y N 1.534 121.864 120.300 0.049 0.000 2.583 208 Y HA 0.630 5.809 4.550 1.048 0.000 0.293 208 Y C 0.295 176.136 175.900 -0.098 0.000 1.157 208 Y CA -0.366 57.733 58.100 -0.002 0.000 1.315 208 Y CB -0.446 38.052 38.460 0.063 0.000 1.021 208 Y HN 0.156 nan 8.280 nan 0.000 0.536 209 A N -0.838 121.818 122.820 -0.273 0.000 2.604 209 A HA 0.525 5.477 4.320 1.054 0.000 0.295 209 A C -1.892 175.503 177.584 -0.314 0.000 1.067 209 A CA -0.894 50.979 52.037 -0.274 0.000 0.683 209 A CB -0.001 18.852 19.000 -0.244 0.000 1.281 209 A HN 0.152 nan 8.150 nan 0.000 0.407 210 Y N 1.876 122.144 120.300 -0.053 0.000 2.851 210 Y HA 0.327 5.513 4.550 1.059 0.000 0.369 210 Y C 0.993 176.866 175.900 -0.045 0.000 1.226 210 Y CA 0.386 58.465 58.100 -0.036 0.000 1.949 210 Y CB -0.211 38.238 38.460 -0.018 0.000 2.059 210 Y HN 0.624 nan 8.280 nan 0.000 0.420 211 K N -0.171 120.247 120.400 0.030 0.000 2.509 211 K HA 0.820 5.773 4.320 1.054 0.000 0.266 211 K C -1.737 174.959 176.600 0.159 0.000 0.987 211 K CA -0.911 55.395 56.287 0.030 0.000 0.868 211 K CB 1.915 34.352 32.500 -0.106 0.000 1.421 211 K HN 0.210 nan 8.250 nan 0.000 0.444 212 L N 0.607 121.946 121.223 0.193 0.000 2.323 212 L HA 0.549 5.522 4.340 1.054 0.000 0.265 212 L C 0.520 177.589 176.870 0.332 0.000 1.012 212 L CA -1.152 53.848 54.840 0.267 0.000 0.820 212 L CB 2.111 44.271 42.059 0.169 0.000 1.334 212 L HN 0.970 nan 8.230 nan 0.000 0.427 213 G N -0.351 108.653 108.800 0.339 0.000 2.572 213 G HA2 0.167 4.759 3.960 1.054 0.000 0.261 213 G HA3 0.167 4.759 3.960 1.054 0.000 0.261 213 G C 0.454 175.452 174.900 0.163 0.000 1.197 213 G CA -0.280 45.038 45.100 0.362 0.000 0.870 213 G HN 0.841 nan 8.290 nan 0.000 0.548 214 E N 0.452 120.697 120.200 0.075 0.000 2.130 214 E HA -0.200 4.782 4.350 1.054 0.000 0.196 214 E C 1.383 177.987 176.600 0.007 0.000 0.998 214 E CA 1.472 57.882 56.400 0.016 0.000 0.806 214 E CB 0.041 29.718 29.700 -0.039 0.000 0.738 214 E HN 0.619 nan 8.360 nan 0.000 0.459 215 N N 0.888 119.585 118.700 -0.005 0.000 2.320 215 N HA -0.059 5.314 4.740 1.054 0.000 0.237 215 N C 0.600 176.089 175.510 -0.035 0.000 1.129 215 N CA 0.328 53.359 53.050 -0.031 0.000 0.854 215 N CB -0.513 37.916 38.487 -0.096 0.000 1.083 215 N HN 0.200 nan 8.380 nan 0.000 0.504 216 N N 0.707 119.407 118.700 -0.001 0.000 2.205 216 N HA -0.190 5.183 4.740 1.054 0.000 0.186 216 N C 1.559 177.028 175.510 -0.069 0.000 1.015 216 N CA 1.561 54.587 53.050 -0.040 0.000 0.862 216 N CB -0.288 38.250 38.487 0.084 0.000 0.986 216 N HN 0.215 nan 8.380 nan 0.000 0.429 217 A N 0.349 123.162 122.820 -0.012 0.000 1.969 217 A HA -0.168 4.785 4.320 1.054 0.000 0.218 217 A C 2.195 179.759 177.584 -0.032 0.000 1.169 217 A CA 1.454 53.490 52.037 -0.001 0.000 0.635 217 A CB -0.822 18.192 19.000 0.024 0.000 0.810 217 A HN 0.587 nan 8.150 nan 0.000 0.445 218 E N -0.023 120.157 120.200 -0.033 0.000 2.077 218 E HA -0.152 4.831 4.350 1.054 0.000 0.193 218 E C 1.908 178.449 176.600 -0.098 0.000 0.989 218 E CA 1.070 57.459 56.400 -0.018 0.000 0.800 218 E CB -0.192 29.543 29.700 0.058 0.000 0.746 218 E HN 0.645 nan 8.360 nan 0.000 0.452 219 L N 0.638 121.743 121.223 -0.198 0.000 2.083 219 L HA -0.170 4.802 4.340 1.054 0.000 0.209 219 L C 2.488 179.091 176.870 -0.445 0.000 1.083 219 L CA 1.317 55.944 54.840 -0.356 0.000 0.752 219 L CB -0.558 41.016 42.059 -0.808 0.000 0.899 219 L HN 0.224 nan 8.230 nan 0.000 0.433 220 N N 0.253 118.720 118.700 -0.388 0.000 2.084 220 N HA -0.163 5.209 4.740 1.054 0.000 0.190 220 N C 1.842 177.311 175.510 -0.068 0.000 1.030 220 N CA 1.440 54.461 53.050 -0.049 0.000 0.849 220 N CB -0.030 38.547 38.487 0.150 0.000 1.012 220 N HN 0.271 nan 8.380 nan 0.000 0.423 221 A N 0.179 122.946 122.820 -0.088 0.000 1.933 221 A HA -0.076 4.877 4.320 1.054 0.000 0.218 221 A C 2.102 179.565 177.584 -0.202 0.000 1.175 221 A CA 1.176 53.151 52.037 -0.103 0.000 0.628 221 A CB -0.827 18.144 19.000 -0.048 0.000 0.814 221 A HN 0.416 nan 8.150 nan 0.000 0.444 222 L N -0.335 120.727 121.223 -0.268 0.000 2.056 222 L HA 0.018 4.991 4.340 1.054 0.000 0.207 222 L C 2.592 179.234 176.870 -0.381 0.000 1.078 222 L CA 2.111 56.723 54.840 -0.379 0.000 0.749 222 L CB -0.791 40.944 42.059 -0.540 0.000 0.901 222 L HN 0.314 nan 8.230 nan 0.000 0.433 223 A N -0.396 122.193 122.820 -0.385 0.000 1.902 223 A HA -0.262 4.691 4.320 1.054 0.000 0.217 223 A C 2.450 179.573 177.584 -0.767 0.000 1.181 223 A CA 1.923 53.650 52.037 -0.518 0.000 0.623 223 A CB -0.654 18.201 19.000 -0.241 0.000 0.818 223 A HN 0.514 nan 8.150 nan 0.000 0.443 224 K N -0.297 119.570 120.400 -0.888 0.000 2.032 224 K HA -0.151 4.802 4.320 1.054 0.000 0.209 224 K C 2.084 178.406 176.600 -0.463 0.000 1.048 224 K CA 1.457 57.247 56.287 -0.829 0.000 0.927 224 K CB -0.330 31.936 32.500 -0.390 0.000 0.712 224 K HN 0.379 nan 8.250 nan 0.000 0.441 225 A N 0.134 122.726 122.820 -0.379 0.000 1.929 225 A HA -0.083 4.869 4.320 1.054 0.000 0.216 225 A C 2.123 179.312 177.584 -0.658 0.000 1.176 225 A CA 1.878 53.682 52.037 -0.387 0.000 0.628 225 A CB -0.735 18.138 19.000 -0.212 0.000 0.816 225 A HN 0.420 nan 8.150 nan 0.000 0.444 226 T N 0.096 114.292 114.554 -0.596 0.000 2.777 226 T HA -0.127 4.856 4.350 1.054 0.000 0.266 226 T C 1.997 176.434 174.700 -0.438 0.000 1.040 226 T CA 1.970 63.729 62.100 -0.568 0.000 1.141 226 T CB -0.659 68.001 68.868 -0.346 0.000 0.868 226 T HN 0.623 nan 8.240 nan 0.000 0.444 227 V N 0.490 120.182 119.914 -0.369 0.000 2.667 227 V HA 0.029 4.782 4.120 1.054 0.000 0.252 227 V C 2.249 178.218 176.094 -0.208 0.000 1.065 227 V CA 1.619 63.767 62.300 -0.252 0.000 1.083 227 V CB -0.715 31.055 31.823 -0.090 0.000 0.692 227 V HN 0.335 nan 8.190 nan 0.000 0.468 228 K N 0.722 120.977 120.400 -0.241 0.000 2.057 228 K HA -0.242 4.710 4.320 1.054 0.000 0.206 228 K C 2.251 178.724 176.600 -0.211 0.000 1.050 228 K CA 1.866 58.042 56.287 -0.185 0.000 0.935 228 K CB -0.173 32.220 32.500 -0.178 0.000 0.715 228 K HN 0.578 nan 8.250 nan 0.000 0.439 229 E N 1.124 121.124 120.200 -0.334 0.000 2.077 229 E HA -0.205 4.778 4.350 1.054 0.000 0.193 229 E C 1.944 178.420 176.600 -0.207 0.000 0.989 229 E CA 1.236 57.461 56.400 -0.291 0.000 0.800 229 E CB -0.302 29.122 29.700 -0.459 0.000 0.746 229 E HN 0.385 nan 8.360 nan 0.000 0.452 230 L N -0.162 120.916 121.223 -0.243 0.000 2.012 230 L HA -0.169 4.804 4.340 1.054 0.000 0.210 230 L C 2.283 179.073 176.870 -0.133 0.000 1.073 230 L CA 1.875 56.585 54.840 -0.217 0.000 0.748 230 L CB -0.465 41.377 42.059 -0.361 0.000 0.891 230 L HN 0.287 nan 8.230 nan 0.000 0.431 231 A N -0.811 121.949 122.820 -0.099 0.000 2.067 231 A HA -0.179 4.773 4.320 1.054 0.000 0.219 231 A C 2.405 179.964 177.584 -0.042 0.000 1.158 231 A CA 1.457 53.476 52.037 -0.030 0.000 0.661 231 A CB -0.781 18.216 19.000 -0.005 0.000 0.801 231 A HN 0.682 nan 8.150 nan 0.000 0.452 232 S N -0.680 114.974 115.700 -0.076 0.000 2.447 232 S HA -0.099 5.003 4.470 1.054 0.000 0.233 232 S C 1.719 176.265 174.600 -0.089 0.000 1.006 232 S CA 1.347 59.506 58.200 -0.068 0.000 0.957 232 S CB -0.354 62.804 63.200 -0.071 0.000 0.773 232 S HN 0.405 nan 8.310 nan 0.000 0.507 233 L N 0.831 121.964 121.223 -0.150 0.000 2.084 233 L HA 0.250 5.222 4.340 1.054 0.000 0.202 233 L C 1.719 178.375 176.870 -0.355 0.000 1.074 233 L CA 1.648 56.300 54.840 -0.312 0.000 0.757 233 L CB -0.307 41.475 42.059 -0.461 0.000 0.918 233 L HN 0.337 nan 8.230 nan 0.000 0.444 234 H N -1.420 117.656 119.070 0.010 0.000 3.078 234 H HA 0.426 5.614 4.556 1.053 0.000 0.263 234 H C 1.284 176.625 175.328 0.022 0.000 1.177 234 H CA 0.335 56.392 56.048 0.015 0.000 1.128 234 H CB 0.562 30.332 29.762 0.014 0.000 1.623 234 H HN 0.371 nan 8.280 nan 0.000 0.592 235 G N 1.528 110.388 108.800 0.100 0.000 2.159 235 G HA2 -0.298 4.295 3.960 1.054 0.000 0.256 235 G HA3 -0.298 4.295 3.960 1.054 0.000 0.256 235 G C 0.413 175.368 174.900 0.092 0.000 0.977 235 G CA 0.563 45.709 45.100 0.076 0.000 0.652 235 G HN 0.344 nan 8.290 nan 0.000 0.531 236 T N 1.499 116.128 114.554 0.125 0.000 2.888 236 T HA 0.413 5.396 4.350 1.054 0.000 0.301 236 T C 0.496 175.312 174.700 0.193 0.000 1.001 236 T CA 0.389 62.585 62.100 0.161 0.000 1.147 236 T CB 0.933 69.930 68.868 0.216 0.000 0.931 236 T HN 0.381 nan 8.240 nan 0.000 0.541 237 K N 2.995 123.502 120.400 0.177 0.000 2.240 237 K HA 0.368 5.321 4.320 1.054 0.000 0.271 237 K C -1.034 175.706 176.600 0.233 0.000 1.018 237 K CA -0.566 55.829 56.287 0.179 0.000 0.874 237 K CB 0.847 33.404 32.500 0.094 0.000 1.098 237 K HN 0.470 nan 8.250 nan 0.000 0.458 238 Y N 0.883 121.212 120.300 0.048 0.000 2.420 238 Y HA 0.216 5.396 4.550 1.051 0.000 0.334 238 Y C 0.987 176.941 175.900 0.090 0.000 1.094 238 Y CA -0.740 57.397 58.100 0.062 0.000 1.126 238 Y CB 1.777 40.276 38.460 0.066 0.000 1.217 238 Y HN 0.608 nan 8.280 nan 0.000 0.462 239 T N -0.059 114.584 114.554 0.147 0.000 2.948 239 T HA 0.772 5.754 4.350 1.054 0.000 0.285 239 T C -1.186 173.619 174.700 0.176 0.000 1.019 239 T CA -0.595 61.561 62.100 0.094 0.000 1.013 239 T CB 1.621 70.452 68.868 -0.061 0.000 1.117 239 T HN 0.561 nan 8.240 nan 0.000 0.533 240 Y N -2.319 117.976 120.300 -0.008 0.000 2.638 240 Y HA 0.840 6.021 4.550 1.052 0.000 0.335 240 Y C -0.233 175.630 175.900 -0.062 0.000 1.155 240 Y CA -0.838 57.250 58.100 -0.020 0.000 1.046 240 Y CB 1.111 39.592 38.460 0.036 0.000 1.303 240 Y HN 1.249 nan 8.280 nan 0.000 0.460 241 G N 0.013 108.777 108.800 -0.060 0.000 2.359 241 G HA2 0.381 4.974 3.960 1.054 0.000 0.293 241 G HA3 0.381 4.974 3.960 1.054 0.000 0.293 241 G C -3.604 170.731 174.900 -0.941 0.000 1.300 241 G CA -1.042 43.852 45.100 -0.344 0.000 0.888 241 G HN 0.532 nan 8.290 nan 0.000 0.541 242 P HA 0.269 nan 4.420 nan 0.000 0.275 242 P C 1.129 178.168 177.300 -0.436 0.000 1.227 242 P CA 0.642 63.265 63.100 -0.794 0.000 0.781 242 P CB 1.238 32.723 31.700 -0.358 0.000 0.906 243 G N 2.419 110.996 108.800 -0.372 0.000 2.422 243 G HA2 -0.251 4.342 3.960 1.054 0.000 0.218 243 G HA3 -0.251 4.342 3.960 1.054 0.000 0.218 243 G C 1.573 176.332 174.900 -0.234 0.000 1.146 243 G CA 0.902 45.825 45.100 -0.296 0.000 0.769 243 G HN 0.571 nan 8.290 nan 0.000 0.547 244 A N 0.643 123.351 122.820 -0.186 0.000 1.933 244 A HA -0.027 4.925 4.320 1.054 0.000 0.218 244 A C 2.575 180.145 177.584 -0.023 0.000 1.175 244 A CA 2.753 54.686 52.037 -0.173 0.000 0.628 244 A CB -0.750 18.060 19.000 -0.318 0.000 0.814 244 A HN 0.519 nan 8.150 nan 0.000 0.444 245 T N -5.072 109.486 114.554 0.006 0.000 3.037 245 T HA 0.050 5.033 4.350 1.054 0.000 0.252 245 T C 1.626 176.300 174.700 -0.043 0.000 1.073 245 T CA 1.255 63.391 62.100 0.061 0.000 1.091 245 T CB -0.122 68.785 68.868 0.065 0.000 0.935 245 T HN 0.243 nan 8.240 nan 0.000 0.488 246 T N 1.651 116.126 114.554 -0.130 0.000 2.937 246 T HA 0.349 5.332 4.350 1.054 0.000 0.260 246 T C 1.510 176.107 174.700 -0.171 0.000 1.051 246 T CA 0.629 62.630 62.100 -0.165 0.000 1.141 246 T CB -0.077 68.654 68.868 -0.229 0.000 0.879 246 T HN 0.365 nan 8.240 nan 0.000 0.459 247 I N -1.268 119.162 120.570 -0.235 0.000 4.791 247 I HA 0.324 5.126 4.170 1.054 0.000 0.235 247 I C -0.618 175.360 176.117 -0.232 0.000 1.007 247 I CA -0.545 60.534 61.300 -0.370 0.000 1.764 247 I CB 0.668 38.268 38.000 -0.666 0.000 1.526 247 I HN 0.177 nan 8.210 nan 0.000 0.462 248 Y N -1.596 118.667 120.300 -0.061 0.000 2.687 248 Y HA 0.502 5.678 4.550 1.044 0.000 0.338 248 Y C -3.275 172.576 175.900 -0.082 0.000 1.189 248 Y CA -3.281 54.793 58.100 -0.043 0.000 1.097 248 Y CB -0.738 37.704 38.460 -0.029 0.000 1.342 248 Y HN -0.088 nan 8.280 nan 0.000 0.461 249 P HA 0.529 nan 4.420 nan 0.000 0.271 249 P C -0.943 176.433 177.300 0.127 0.000 1.220 249 P CA 0.386 63.472 63.100 -0.024 0.000 0.768 249 P CB 0.921 32.514 31.700 -0.180 0.000 0.848 250 A N 2.388 125.274 122.820 0.110 0.000 2.540 250 A HA 0.707 5.660 4.320 1.054 0.000 0.297 250 A C -0.859 176.814 177.584 0.148 0.000 1.056 250 A CA -0.558 51.565 52.037 0.144 0.000 0.700 250 A CB 1.320 20.463 19.000 0.239 0.000 1.280 250 A HN 0.505 nan 8.150 nan 0.000 0.398 251 A N 0.403 123.297 122.820 0.123 0.000 2.264 251 A HA 0.791 5.744 4.320 1.054 0.000 0.304 251 A C 1.309 178.998 177.584 0.175 0.000 1.100 251 A CA 0.281 52.408 52.037 0.152 0.000 0.839 251 A CB 0.301 19.327 19.000 0.043 0.000 1.121 251 A HN 2.840 nan 8.150 nan 0.000 0.496 252 G N -0.790 108.155 108.800 0.242 0.000 2.157 252 G HA2 0.056 4.648 3.960 1.054 0.000 0.248 252 G HA3 0.056 4.648 3.960 1.054 0.000 0.248 252 G C 0.738 175.891 174.900 0.421 0.000 0.979 252 G CA 0.470 45.782 45.100 0.353 0.000 0.650 252 G HN 1.835 nan 8.290 nan 0.000 0.529 253 G N 0.095 109.091 108.800 0.327 0.000 2.444 253 G HA2 0.582 5.175 3.960 1.054 0.000 0.268 253 G HA3 0.582 5.175 3.960 1.054 0.000 0.268 253 G C 1.188 176.154 174.900 0.110 0.000 1.203 253 G CA 0.916 46.158 45.100 0.236 0.000 0.835 253 G HN 1.222 nan 8.290 nan 0.000 0.543 254 S N 0.802 116.371 115.700 -0.218 0.000 2.402 254 S HA -0.155 4.948 4.470 1.054 0.000 0.229 254 S C 1.758 176.257 174.600 -0.168 0.000 1.021 254 S CA 1.557 59.368 58.200 -0.649 0.000 0.974 254 S CB -0.183 62.466 63.200 -0.919 0.000 0.800 254 S HN 0.690 nan 8.310 nan 0.000 0.484 255 D N 2.109 122.541 120.400 0.053 0.000 2.117 255 D HA -0.168 5.105 4.640 1.054 0.000 0.197 255 D C 1.236 177.571 176.300 0.058 0.000 0.987 255 D CA 1.492 55.578 54.000 0.145 0.000 0.829 255 D CB -0.907 39.964 40.800 0.118 0.000 0.961 255 D HN 0.276 nan 8.370 nan 0.000 0.460 256 D N -0.313 120.154 120.400 0.111 0.000 2.117 256 D HA -0.102 5.171 4.640 1.054 0.000 0.198 256 D C 1.716 178.209 176.300 0.321 0.000 0.982 256 D CA 0.686 54.820 54.000 0.224 0.000 0.828 256 D CB -0.707 40.373 40.800 0.467 0.000 0.967 256 D HN 0.390 nan 8.370 nan 0.000 0.464 257 W N 2.078 123.446 121.300 0.114 0.000 2.335 257 W HA -0.175 5.123 4.660 1.063 0.000 0.311 257 W C 2.358 178.879 176.519 0.004 0.000 1.213 257 W CA 2.493 59.889 57.345 0.085 0.000 1.274 257 W CB -0.415 29.087 29.460 0.070 0.000 1.148 257 W HN -0.039 nan 8.180 nan 0.000 0.498 258 A N -0.638 122.080 122.820 -0.170 0.000 1.908 258 A HA -0.277 4.676 4.320 1.054 0.000 0.218 258 A C 1.915 179.347 177.584 -0.253 0.000 1.181 258 A CA 1.816 53.600 52.037 -0.423 0.000 0.627 258 A CB -1.672 17.047 19.000 -0.470 0.000 0.818 258 A HN 0.546 nan 8.150 nan 0.000 0.445 259 Y N 0.961 121.124 120.300 -0.229 0.000 2.181 259 Y HA -0.186 4.996 4.550 1.054 0.000 0.288 259 Y C 1.683 177.478 175.900 -0.176 0.000 1.146 259 Y CA 1.953 59.928 58.100 -0.209 0.000 1.164 259 Y CB -0.192 38.103 38.460 -0.274 0.000 0.982 259 Y HN 0.339 nan 8.280 nan 0.000 0.515 260 D N -0.577 119.790 120.400 -0.056 0.000 2.348 260 D HA -0.117 5.156 4.640 1.054 0.000 0.216 260 D C 1.663 177.807 176.300 -0.261 0.000 0.970 260 D CA 0.692 54.641 54.000 -0.084 0.000 0.889 260 D CB -0.029 40.829 40.800 0.097 0.000 0.912 260 D HN 0.453 nan 8.370 nan 0.000 0.524 261 Q N -0.748 118.789 119.800 -0.439 0.000 2.451 261 Q HA 0.134 5.107 4.340 1.054 0.000 0.206 261 Q C 1.323 177.162 176.000 -0.268 0.000 0.947 261 Q CA 0.699 56.239 55.803 -0.438 0.000 0.937 261 Q CB 0.940 29.256 28.738 -0.703 0.000 1.025 261 Q HN 0.356 nan 8.270 nan 0.000 0.511 262 G N 0.805 109.451 108.800 -0.256 0.000 2.192 262 G HA2 -0.199 4.393 3.960 1.054 0.000 0.193 262 G HA3 -0.199 4.393 3.960 1.054 0.000 0.193 262 G C 0.095 174.927 174.900 -0.112 0.000 0.999 262 G CA -0.431 44.553 45.100 -0.193 0.000 0.659 262 G HN 0.278 nan 8.290 nan 0.000 0.503 263 I N 1.727 122.238 120.570 -0.098 0.000 2.347 263 I HA 0.237 5.039 4.170 1.054 0.000 0.294 263 I C 1.811 177.927 176.117 -0.001 0.000 1.090 263 I CA -0.384 60.955 61.300 0.066 0.000 1.314 263 I CB 0.739 38.803 38.000 0.107 0.000 1.423 263 I HN 0.094 nan 8.210 nan 0.000 0.503 264 R N 4.160 124.581 120.500 -0.132 0.000 2.189 264 R HA -0.029 4.943 4.340 1.054 0.000 0.218 264 R C -0.432 175.597 176.300 -0.453 0.000 1.074 264 R CA 0.936 56.744 56.100 -0.486 0.000 0.991 264 R CB 0.015 29.686 30.300 -1.049 0.000 0.883 264 R HN 0.445 nan 8.270 nan 0.000 0.457 265 Y N -0.259 120.125 120.300 0.140 0.000 2.478 265 Y HA 0.330 5.511 4.550 1.052 0.000 0.329 265 Y C -0.272 175.621 175.900 -0.012 0.000 0.967 265 Y CA -0.785 57.340 58.100 0.042 0.000 1.255 265 Y CB 1.743 40.356 38.460 0.255 0.000 1.103 265 Y HN -0.241 nan 8.280 nan 0.000 0.497 266 S N 4.557 120.089 115.700 -0.281 0.000 2.647 266 S HA 0.823 5.926 4.470 1.054 0.000 0.300 266 S C -1.484 172.823 174.600 -0.488 0.000 1.129 266 S CA -0.404 57.723 58.200 -0.122 0.000 1.029 266 S CB 0.201 63.403 63.200 0.002 0.000 1.007 266 S HN 0.361 nan 8.310 nan 0.000 0.484 267 F N 1.594 121.618 119.950 0.123 0.000 2.591 267 F HA 0.434 5.591 4.527 1.049 0.000 0.309 267 F C 0.340 176.112 175.800 -0.046 0.000 1.098 267 F CA -0.620 57.356 58.000 -0.039 0.000 0.937 267 F CB 2.391 41.287 39.000 -0.173 0.000 1.250 267 F HN 0.302 nan 8.300 nan 0.000 0.447 268 T N 3.286 117.870 114.554 0.050 0.000 2.767 268 T HA 0.527 5.510 4.350 1.054 0.000 0.284 268 T C -0.932 173.711 174.700 -0.095 0.000 0.973 268 T CA -0.255 61.860 62.100 0.024 0.000 0.996 268 T CB 0.140 68.959 68.868 -0.082 0.000 0.927 268 T HN 0.179 nan 8.240 nan 0.000 0.456 269 F N 2.258 122.291 119.950 0.138 0.000 2.427 269 F HA 0.349 5.503 4.527 1.044 0.000 0.346 269 F C 0.952 176.848 175.800 0.159 0.000 1.120 269 F CA -0.924 57.160 58.000 0.141 0.000 1.033 269 F CB 1.311 40.361 39.000 0.083 0.000 1.126 269 F HN 0.386 nan 8.300 nan 0.000 0.462 270 E N 5.319 125.686 120.200 0.279 0.000 2.092 270 E HA 0.349 5.332 4.350 1.054 0.000 0.271 270 E C -0.255 176.452 176.600 0.177 0.000 0.919 270 E CA -0.294 56.219 56.400 0.187 0.000 0.760 270 E CB 1.817 31.533 29.700 0.027 0.000 1.106 270 E HN 0.554 nan 8.360 nan 0.000 0.408 271 L N 1.701 123.061 121.223 0.228 0.000 2.682 271 L HA 0.371 5.344 4.340 1.054 0.000 0.209 271 L C 1.233 178.183 176.870 0.134 0.000 1.195 271 L CA -0.794 54.181 54.840 0.226 0.000 0.869 271 L CB 0.114 42.299 42.059 0.210 0.000 1.599 271 L HN 0.303 nan 8.230 nan 0.000 0.518 272 R N 0.405 120.991 120.500 0.144 0.000 2.784 272 R HA 0.009 4.981 4.340 1.054 0.000 0.266 272 R C -0.655 175.723 176.300 0.129 0.000 1.044 272 R CA -0.226 55.935 56.100 0.101 0.000 1.151 272 R CB 0.204 30.562 30.300 0.097 0.000 1.037 272 R HN 0.621 nan 8.270 nan 0.000 0.478 273 D N -0.838 119.607 120.400 0.074 0.000 2.443 273 D HA 0.023 5.296 4.640 1.054 0.000 0.249 273 D C 0.707 177.048 176.300 0.068 0.000 1.218 273 D CA -0.289 53.737 54.000 0.043 0.000 1.108 273 D CB -0.308 40.516 40.800 0.040 0.000 1.197 273 D HN 0.488 nan 8.370 nan 0.000 0.600 274 T N -5.286 109.286 114.554 0.029 0.000 3.174 274 T HA 0.541 5.524 4.350 1.054 0.000 0.269 274 T C 1.124 175.868 174.700 0.074 0.000 1.017 274 T CA 0.248 62.397 62.100 0.083 0.000 0.899 274 T CB -0.231 68.647 68.868 0.016 0.000 1.077 274 T HN 0.930 nan 8.240 nan 0.000 0.552 275 G N 1.823 110.528 108.800 -0.157 0.000 2.318 275 G HA2 -0.206 4.387 3.960 1.054 0.000 0.172 275 G HA3 -0.206 4.387 3.960 1.054 0.000 0.172 275 G C 0.857 175.565 174.900 -0.321 0.000 1.002 275 G CA 0.194 45.095 45.100 -0.331 0.000 0.697 275 G HN 0.508 nan 8.290 nan 0.000 0.483 276 R N -0.532 119.824 120.500 -0.240 0.000 2.081 276 R HA 0.016 4.989 4.340 1.054 0.000 0.235 276 R C 1.878 177.909 176.300 -0.450 0.000 1.131 276 R CA 2.222 58.136 56.100 -0.310 0.000 0.960 276 R CB -0.202 29.927 30.300 -0.287 0.000 0.856 276 R HN 0.498 nan 8.270 nan 0.000 0.436 277 Y N -1.093 119.059 120.300 -0.246 0.000 2.483 277 Y HA 0.316 5.498 4.550 1.052 0.000 0.258 277 Y C 1.496 177.157 175.900 -0.398 0.000 1.083 277 Y CA 0.344 58.305 58.100 -0.232 0.000 1.283 277 Y CB 0.637 39.013 38.460 -0.140 0.000 1.178 277 Y HN 0.392 nan 8.280 nan 0.000 0.515 278 G N 1.219 109.656 108.800 -0.605 0.000 2.611 278 G HA2 -0.396 4.197 3.960 1.054 0.000 0.301 278 G HA3 -0.396 4.197 3.960 1.054 0.000 0.301 278 G C 0.646 175.178 174.900 -0.614 0.000 1.233 278 G CA 0.746 45.044 45.100 -1.337 0.000 0.993 278 G HN 0.210 nan 8.290 nan 0.000 0.553 279 F N 0.851 120.763 119.950 -0.063 0.000 2.546 279 F HA 0.244 5.409 4.527 1.065 0.000 0.298 279 F C 2.354 178.085 175.800 -0.114 0.000 1.120 279 F CA 1.010 59.025 58.000 0.024 0.000 1.456 279 F CB -0.243 38.806 39.000 0.081 0.000 1.088 279 F HN 0.155 nan 8.300 nan 0.000 0.572 280 L N 0.337 121.589 121.223 0.048 0.000 2.728 280 L HA 0.169 5.142 4.340 1.054 0.000 0.235 280 L C 0.254 177.114 176.870 -0.016 0.000 1.197 280 L CA -0.574 54.257 54.840 -0.015 0.000 0.992 280 L CB -0.313 41.792 42.059 0.076 0.000 1.263 280 L HN -0.008 nan 8.230 nan 0.000 0.484 281 L N 3.107 124.323 121.223 -0.011 0.000 2.706 281 L HA 0.000 4.973 4.340 1.054 0.000 0.282 281 L C -1.956 174.885 176.870 -0.049 0.000 1.219 281 L CA -0.578 54.210 54.840 -0.086 0.000 0.935 281 L CB -0.098 42.001 42.059 0.067 0.000 1.204 281 L HN -0.086 nan 8.230 nan 0.000 0.491 282 P HA 0.043 nan 4.420 nan 0.000 0.272 282 P C 0.233 177.548 177.300 0.024 0.000 1.223 282 P CA -0.150 62.878 63.100 -0.119 0.000 0.784 282 P CB 0.513 32.035 31.700 -0.296 0.000 0.923 283 E N 0.746 120.985 120.200 0.065 0.000 2.171 283 E HA -0.193 4.790 4.350 1.054 0.000 0.197 283 E C 1.645 178.172 176.600 -0.122 0.000 0.997 283 E CA 1.835 58.156 56.400 -0.131 0.000 0.810 283 E CB -0.299 29.340 29.700 -0.102 0.000 0.738 283 E HN 0.528 nan 8.360 nan 0.000 0.467 284 S N 0.269 115.919 115.700 -0.084 0.000 2.547 284 S HA -0.128 4.974 4.470 1.054 0.000 0.235 284 S C 1.581 176.119 174.600 -0.103 0.000 0.980 284 S CA 0.678 58.830 58.200 -0.081 0.000 0.941 284 S CB 0.056 63.219 63.200 -0.061 0.000 0.763 284 S HN 0.245 nan 8.310 nan 0.000 0.532 285 Q N -0.222 119.508 119.800 -0.117 0.000 2.247 285 Q HA 0.380 5.353 4.340 1.054 0.000 0.211 285 Q C 1.431 177.354 176.000 -0.127 0.000 0.861 285 Q CA -0.157 55.574 55.803 -0.119 0.000 0.949 285 Q CB -0.007 28.667 28.738 -0.106 0.000 1.115 285 Q HN 0.580 nan 8.270 nan 0.000 0.507 286 I N 0.765 121.245 120.570 -0.149 0.000 2.163 286 I HA -0.339 4.463 4.170 1.054 0.000 0.243 286 I C 2.616 178.525 176.117 -0.346 0.000 1.085 286 I CA 1.421 62.608 61.300 -0.188 0.000 1.347 286 I CB -0.212 37.650 38.000 -0.230 0.000 1.044 286 I HN 0.186 nan 8.210 nan 0.000 0.408 287 R N 1.321 121.604 120.500 -0.361 0.000 2.070 287 R HA -0.196 4.777 4.340 1.054 0.000 0.233 287 R C 2.377 178.385 176.300 -0.486 0.000 1.137 287 R CA 1.839 57.574 56.100 -0.608 0.000 0.945 287 R CB -0.360 29.820 30.300 -0.201 0.000 0.845 287 R HN 0.336 nan 8.270 nan 0.000 0.430 288 A N 0.093 122.746 122.820 -0.279 0.000 1.902 288 A HA -0.130 4.822 4.320 1.054 0.000 0.217 288 A C 2.227 179.746 177.584 -0.108 0.000 1.181 288 A CA 2.034 53.929 52.037 -0.237 0.000 0.623 288 A CB -0.980 17.761 19.000 -0.432 0.000 0.818 288 A HN 0.518 nan 8.150 nan 0.000 0.443 289 T N -0.806 113.667 114.554 -0.135 0.000 2.684 289 T HA -0.195 4.788 4.350 1.054 0.000 0.267 289 T C 1.896 176.538 174.700 -0.096 0.000 1.036 289 T CA 1.705 63.773 62.100 -0.052 0.000 1.148 289 T CB -0.628 68.231 68.868 -0.014 0.000 0.863 289 T HN 0.574 nan 8.240 nan 0.000 0.436 290 C N 1.209 120.340 119.300 -0.281 0.000 2.450 290 C HA 0.037 5.130 4.460 1.054 0.000 0.279 290 C C 2.726 177.576 174.990 -0.233 0.000 1.335 290 C CA 0.084 58.930 59.018 -0.288 0.000 1.749 290 C CB -0.953 26.291 27.740 -0.826 0.000 1.963 290 C HN 0.624 nan 8.230 nan 0.000 0.501 291 E N 1.176 121.196 120.200 -0.301 0.000 2.058 291 E HA -0.248 4.735 4.350 1.054 0.000 0.194 291 E C 2.244 178.941 176.600 0.161 0.000 0.997 291 E CA 1.709 58.159 56.400 0.084 0.000 0.801 291 E CB -0.264 29.527 29.700 0.151 0.000 0.746 291 E HN 0.799 nan 8.360 nan 0.000 0.450 292 E N 0.345 120.596 120.200 0.085 0.000 2.107 292 E HA -0.132 4.851 4.350 1.054 0.000 0.191 292 E C 1.876 178.446 176.600 -0.051 0.000 0.982 292 E CA 1.451 57.862 56.400 0.019 0.000 0.809 292 E CB -0.272 29.456 29.700 0.045 0.000 0.756 292 E HN 0.029 nan 8.360 nan 0.000 0.459 293 T N 0.825 115.324 114.554 -0.091 0.000 2.788 293 T HA -0.133 4.850 4.350 1.054 0.000 0.268 293 T C 1.308 175.945 174.700 -0.106 0.000 1.044 293 T CA 1.249 63.154 62.100 -0.324 0.000 1.139 293 T CB -0.462 67.964 68.868 -0.736 0.000 0.867 293 T HN 0.221 nan 8.240 nan 0.000 0.454 294 F N 1.834 121.890 119.950 0.176 0.000 2.126 294 F HA -0.030 5.128 4.527 1.051 0.000 0.299 294 F C 1.892 177.788 175.800 0.161 0.000 1.096 294 F CA 0.944 59.159 58.000 0.358 0.000 1.255 294 F CB -0.508 38.742 39.000 0.418 0.000 0.997 294 F HN 0.058 nan 8.300 nan 0.000 0.479 295 L N -0.320 120.942 121.223 0.064 0.000 2.042 295 L HA -0.244 4.728 4.340 1.054 0.000 0.210 295 L C 2.787 179.600 176.870 -0.095 0.000 1.076 295 L CA 1.277 56.091 54.840 -0.043 0.000 0.749 295 L CB -1.279 40.773 42.059 -0.012 0.000 0.893 295 L HN 0.247 nan 8.230 nan 0.000 0.432 296 A N 0.203 122.936 122.820 -0.146 0.000 1.902 296 A HA -0.173 4.779 4.320 1.054 0.000 0.217 296 A C 2.125 179.641 177.584 -0.113 0.000 1.181 296 A CA 1.363 53.301 52.037 -0.165 0.000 0.623 296 A CB -0.446 18.378 19.000 -0.293 0.000 0.818 296 A HN 0.269 nan 8.150 nan 0.000 0.443 297 I N 0.123 120.590 120.570 -0.172 0.000 2.252 297 I HA -0.193 4.609 4.170 1.054 0.000 0.245 297 I C 2.203 178.329 176.117 0.016 0.000 1.102 297 I CA 1.445 62.712 61.300 -0.055 0.000 1.385 297 I CB -1.311 36.734 38.000 0.075 0.000 1.064 297 I HN 0.352 nan 8.210 nan 0.000 0.414 298 K N -0.204 120.100 120.400 -0.160 0.000 2.103 298 K HA -0.238 4.715 4.320 1.054 0.000 0.207 298 K C 2.262 178.873 176.600 0.018 0.000 1.048 298 K CA 1.516 57.728 56.287 -0.124 0.000 0.930 298 K CB -0.396 31.930 32.500 -0.290 0.000 0.716 298 K HN 0.250 nan 8.250 nan 0.000 0.444 299 Y N 1.434 121.689 120.300 -0.074 0.000 2.145 299 Y HA -0.262 4.920 4.550 1.053 0.000 0.286 299 Y C 2.110 178.018 175.900 0.012 0.000 1.145 299 Y CA 1.195 59.274 58.100 -0.035 0.000 1.148 299 Y CB -0.169 38.242 38.460 -0.081 0.000 0.981 299 Y HN -0.246 nan 8.280 nan 0.000 0.507 300 V N 0.190 120.202 119.914 0.164 0.000 2.295 300 V HA -0.346 4.407 4.120 1.054 0.000 0.246 300 V C 2.612 178.777 176.094 0.119 0.000 1.049 300 V CA 1.830 64.201 62.300 0.118 0.000 1.024 300 V CB -1.538 30.371 31.823 0.143 0.000 0.648 300 V HN 0.561 nan 8.190 nan 0.000 0.447 301 A N -0.516 122.399 122.820 0.159 0.000 1.902 301 A HA -0.205 4.748 4.320 1.054 0.000 0.217 301 A C 2.485 180.125 177.584 0.093 0.000 1.181 301 A CA 2.234 54.379 52.037 0.180 0.000 0.623 301 A CB -0.685 18.556 19.000 0.403 0.000 0.818 301 A HN 0.504 nan 8.150 nan 0.000 0.443 302 S N -1.809 113.915 115.700 0.040 0.000 2.368 302 S HA -0.155 4.948 4.470 1.054 0.000 0.225 302 S C 1.795 176.371 174.600 -0.040 0.000 1.030 302 S CA 1.403 59.588 58.200 -0.025 0.000 0.999 302 S CB -0.549 62.592 63.200 -0.099 0.000 0.844 302 S HN 0.685 nan 8.310 nan 0.000 0.459 303 Y N 2.373 122.561 120.300 -0.186 0.000 2.128 303 Y HA -0.206 4.977 4.550 1.055 0.000 0.284 303 Y C 2.259 178.151 175.900 -0.013 0.000 1.154 303 Y CA 1.404 59.428 58.100 -0.126 0.000 1.149 303 Y CB -0.576 37.741 38.460 -0.238 0.000 0.976 303 Y HN 0.016 nan 8.280 nan 0.000 0.505 304 V N 0.568 120.508 119.914 0.043 0.000 2.332 304 V HA -0.350 4.403 4.120 1.054 0.000 0.248 304 V C 2.503 178.605 176.094 0.012 0.000 1.055 304 V CA 2.013 64.302 62.300 -0.017 0.000 1.038 304 V CB -0.818 31.030 31.823 0.043 0.000 0.651 304 V HN 0.484 nan 8.190 nan 0.000 0.450 305 L N -0.196 121.020 121.223 -0.011 0.000 2.189 305 L HA -0.171 4.802 4.340 1.054 0.000 0.214 305 L C 2.416 179.234 176.870 -0.086 0.000 1.097 305 L CA 1.268 56.088 54.840 -0.033 0.000 0.764 305 L CB -0.383 41.660 42.059 -0.026 0.000 0.900 305 L HN 0.388 nan 8.230 nan 0.000 0.436 306 E N -1.262 118.844 120.200 -0.157 0.000 2.489 306 E HA -0.017 4.966 4.350 1.054 0.000 0.193 306 E C 0.064 176.280 176.600 -0.640 0.000 1.057 306 E CA 0.501 56.693 56.400 -0.347 0.000 0.866 306 E CB 0.123 29.585 29.700 -0.398 0.000 0.916 306 E HN 0.558 nan 8.360 nan 0.000 0.500 307 H N -0.804 118.159 119.070 -0.178 0.000 2.790 307 H HA 0.286 5.475 4.556 1.055 0.000 0.232 307 H C -0.120 175.321 175.328 0.189 0.000 1.313 307 H CA -0.265 55.752 56.048 -0.052 0.000 1.011 307 H CB 0.164 29.827 29.762 -0.166 0.000 2.105 307 H HN -0.106 nan 8.280 nan 0.000 0.580 308 L N 1.413 122.731 121.223 0.159 0.000 2.473 308 L HA 0.164 5.137 4.340 1.054 0.000 0.268 308 L C -0.156 176.875 176.870 0.268 0.000 1.215 308 L CA -0.127 54.817 54.840 0.173 0.000 0.823 308 L CB 0.266 42.338 42.059 0.022 0.000 1.099 308 L HN 0.383 nan 8.230 nan 0.000 0.483 309 Y N 0.000 120.345 120.300 0.076 0.000 2.660 309 Y HA 0.000 5.181 4.550 1.052 0.000 0.201 309 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 309 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 309 Y HN 0.000 nan 8.280 nan 0.000 0.758