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 3mj5_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTIKVFTTVD NTNLHTQLVD MSMTYGQQFG PTYLDGADVT KIKPHVNHEG DATA SEQUENCE KTFFVLPSDD TLRSEAFEYY HTLDESFLGR YMSALNHTKK WKFPQVGGLT DATA SEQUENCE SIKWADNNCY LSSVLLALQQ LEVKFNAPAL QEAYYRARAG DAANFCALIL DATA SEQUENCE AYSNKTVGEL GDVRETMTHL LQHANLESAK RVLNVVCKHC GQKTTTLTGV DATA SEQUENCE EAVMYMGTLS YDNLKTGVSI PCVCGRDATQ YLVQQESSFV MMSAPPAEYK DATA SEQUENCE LQQGTFLCAN EYTGNYQCGH YTHITAKETL YRIDGAHLTK MSEYKGPVTD DATA SEQUENCE VFYKETSYTT TI 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.588 176.600 -0.020 0.000 0.988 4 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 5 T N 0.238 114.780 114.554 -0.020 0.000 2.729 5 T HA 0.708 5.058 4.350 -0.000 0.000 0.298 5 T C 0.057 174.752 174.700 -0.009 0.000 1.013 5 T CA -0.124 61.961 62.100 -0.024 0.000 0.957 5 T CB 0.514 69.368 68.868 -0.023 0.000 1.130 5 T HN 0.552 nan 8.240 nan 0.000 0.526 6 I N -0.868 119.698 120.570 -0.007 0.000 3.229 6 I HA 0.509 4.679 4.170 -0.000 0.000 0.313 6 I C -1.816 174.300 176.117 -0.002 0.000 1.317 6 I CA -1.144 60.160 61.300 0.008 0.000 0.940 6 I CB 2.224 40.247 38.000 0.039 0.000 1.315 6 I HN 1.068 nan 8.210 nan 0.000 0.484 7 K N 4.359 124.746 120.400 -0.022 0.000 2.307 7 K HA 0.769 5.089 4.320 -0.000 0.000 0.263 7 K C -1.334 175.176 176.600 -0.150 0.000 0.973 7 K CA -0.484 55.755 56.287 -0.082 0.000 0.846 7 K CB 1.756 34.188 32.500 -0.114 0.000 1.100 7 K HN 0.630 nan 8.250 nan 0.000 0.438 8 V N -0.165 119.660 119.914 -0.148 0.000 3.164 8 V HA 0.696 4.816 4.120 -0.000 0.000 0.313 8 V C -1.211 174.700 176.094 -0.305 0.000 1.188 8 V CA -1.089 61.110 62.300 -0.169 0.000 1.058 8 V CB 1.113 33.041 31.823 0.176 0.000 1.110 8 V HN 0.640 nan 8.190 nan 0.000 0.453 9 F N 0.504 120.576 119.950 0.202 0.000 2.508 9 F HA 0.814 5.341 4.527 -0.000 0.000 0.325 9 F C 0.589 176.438 175.800 0.080 0.000 1.090 9 F CA -0.176 57.882 58.000 0.096 0.000 0.945 9 F CB 2.096 41.126 39.000 0.050 0.000 1.156 9 F HN 0.887 nan 8.300 nan 0.000 0.463 10 T N -1.298 113.358 114.554 0.170 0.000 2.908 10 T HA 0.801 5.151 4.350 -0.000 0.000 0.290 10 T C -0.578 174.131 174.700 0.015 0.000 1.034 10 T CA -0.615 61.479 62.100 -0.011 0.000 1.010 10 T CB 2.066 70.732 68.868 -0.336 0.000 1.068 10 T HN 0.719 nan 8.240 nan 0.000 0.481 11 T N -0.315 114.154 114.554 -0.141 0.000 2.792 11 T HA 0.561 4.911 4.350 -0.000 0.000 0.303 11 T C 0.359 174.782 174.700 -0.462 0.000 1.310 11 T CA 0.068 62.025 62.100 -0.238 0.000 1.007 11 T CB 1.527 70.187 68.868 -0.347 0.000 1.335 11 T HN 1.298 nan 8.240 nan 0.000 0.504 12 V N -0.365 119.332 119.914 -0.361 0.000 3.497 12 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 12 V C 0.819 176.868 176.094 -0.075 0.000 1.474 12 V CA 1.156 63.324 62.300 -0.220 0.000 1.025 12 V CB 0.441 32.316 31.823 0.087 0.000 0.820 12 V HN 0.802 nan 8.190 nan 0.000 0.437 13 D N -1.039 119.181 120.400 -0.300 0.000 2.479 13 D HA 0.186 4.826 4.640 -0.000 0.000 0.216 13 D C 1.097 177.103 176.300 -0.490 0.000 1.110 13 D CA 0.574 54.229 54.000 -0.575 0.000 0.841 13 D CB -0.144 40.014 40.800 -1.071 0.000 1.040 13 D HN 0.399 nan 8.370 nan 0.000 0.505 14 N N -1.502 116.979 118.700 -0.366 0.000 2.948 14 N HA -0.179 4.561 4.740 -0.000 0.000 0.239 14 N C 0.291 175.675 175.510 -0.211 0.000 0.954 14 N CA 1.721 54.653 53.050 -0.196 0.000 0.941 14 N CB -1.522 37.006 38.487 0.068 0.000 1.101 14 N HN 0.316 nan 8.380 nan 0.000 0.579 15 T N -1.571 112.803 114.554 -0.299 0.000 3.056 15 T HA 0.223 4.573 4.350 -0.000 0.000 0.243 15 T C 0.149 174.703 174.700 -0.243 0.000 0.995 15 T CA 0.082 62.033 62.100 -0.249 0.000 1.091 15 T CB 0.134 68.840 68.868 -0.271 0.000 0.990 15 T HN 0.154 nan 8.240 nan 0.000 0.464 16 N N 2.253 120.799 118.700 -0.257 0.000 2.426 16 N HA 0.508 5.248 4.740 -0.000 0.000 0.257 16 N C -1.347 173.963 175.510 -0.334 0.000 1.002 16 N CA -0.294 52.592 53.050 -0.274 0.000 0.942 16 N CB 1.321 39.698 38.487 -0.184 0.000 1.112 16 N HN 0.092 nan 8.380 nan 0.000 0.499 17 L N 2.480 123.436 121.223 -0.445 0.000 2.334 17 L HA 0.406 4.745 4.340 -0.000 0.000 0.273 17 L C 0.087 176.660 176.870 -0.495 0.000 1.013 17 L CA -0.508 54.109 54.840 -0.372 0.000 0.816 17 L CB 1.045 42.825 42.059 -0.465 0.000 1.278 17 L HN 0.425 nan 8.230 nan 0.000 0.431 18 H N 0.942 120.033 119.070 0.036 0.000 2.906 18 H HA 0.298 4.854 4.556 -0.000 0.000 0.324 18 H C -0.758 174.676 175.328 0.178 0.000 0.973 18 H CA -0.614 55.474 56.048 0.066 0.000 1.321 18 H CB 1.404 31.154 29.762 -0.019 0.000 1.535 18 H HN 0.480 nan 8.280 nan 0.000 0.518 19 T N 4.422 119.159 114.554 0.305 0.000 2.888 19 T HA 0.118 4.468 4.350 -0.000 0.000 0.301 19 T C 0.466 175.228 174.700 0.103 0.000 1.001 19 T CA -0.257 61.980 62.100 0.229 0.000 1.147 19 T CB 0.744 69.731 68.868 0.198 0.000 0.931 19 T HN 0.432 nan 8.240 nan 0.000 0.541 20 Q N 2.280 122.103 119.800 0.038 0.000 2.285 20 Q HA 0.338 4.678 4.340 -0.000 0.000 0.269 20 Q C -0.744 175.300 176.000 0.074 0.000 1.030 20 Q CA -0.633 55.212 55.803 0.071 0.000 0.788 20 Q CB 2.661 31.441 28.738 0.070 0.000 1.266 20 Q HN 0.604 nan 8.270 nan 0.000 0.438 21 L N 2.595 123.860 121.223 0.070 0.000 2.418 21 L HA 0.189 4.529 4.340 -0.000 0.000 0.274 21 L C -0.185 176.717 176.870 0.052 0.000 1.135 21 L CA -0.260 54.605 54.840 0.042 0.000 0.870 21 L CB 0.525 42.599 42.059 0.024 0.000 1.154 21 L HN 0.301 nan 8.230 nan 0.000 0.462 22 V N 2.915 122.841 119.914 0.020 0.000 2.294 22 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 22 V C 0.312 176.349 176.094 -0.094 0.000 1.027 22 V CA -0.830 61.445 62.300 -0.041 0.000 0.823 22 V CB 1.192 33.008 31.823 -0.011 0.000 1.030 22 V HN 0.629 nan 8.190 nan 0.000 0.457 23 D N 4.136 124.460 120.400 -0.127 0.000 2.412 23 D HA -0.009 4.631 4.640 -0.000 0.000 0.257 23 D C 1.002 177.211 176.300 -0.151 0.000 1.217 23 D CA -0.132 53.797 54.000 -0.118 0.000 0.897 23 D CB 1.269 42.000 40.800 -0.115 0.000 1.132 23 D HN 0.507 nan 8.370 nan 0.000 0.493 24 M N 3.344 122.879 119.600 -0.108 0.000 2.260 24 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 24 M C 1.915 178.135 176.300 -0.132 0.000 1.066 24 M CA 1.232 56.466 55.300 -0.110 0.000 1.082 24 M CB -0.160 32.404 32.600 -0.060 0.000 1.388 24 M HN 0.307 nan 8.290 nan 0.000 0.419 25 S N 0.026 115.654 115.700 -0.119 0.000 2.359 25 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 25 S C 1.021 175.531 174.600 -0.150 0.000 1.038 25 S CA 1.187 59.319 58.200 -0.114 0.000 1.051 25 S CB -0.308 62.836 63.200 -0.094 0.000 0.944 25 S HN 0.464 nan 8.310 nan 0.000 0.433 26 M N 0.863 120.346 119.600 -0.195 0.000 2.012 26 M HA 0.186 4.665 4.480 -0.000 0.000 0.248 26 M C 0.473 176.588 176.300 -0.308 0.000 1.238 26 M CA -0.152 55.015 55.300 -0.222 0.000 0.980 26 M CB 0.444 32.912 32.600 -0.219 0.000 1.346 26 M HN 0.194 nan 8.290 nan 0.000 0.511 27 T N -2.126 112.257 114.554 -0.286 0.000 2.902 27 T HA 0.325 4.674 4.350 -0.000 0.000 0.283 27 T C 0.501 174.970 174.700 -0.385 0.000 1.009 27 T CA -0.686 61.211 62.100 -0.338 0.000 1.051 27 T CB 0.524 69.278 68.868 -0.192 0.000 0.999 27 T HN 0.439 nan 8.240 nan 0.000 0.474 28 Y N 2.239 122.340 120.300 -0.332 0.000 2.096 28 Y HA -0.113 4.437 4.550 -0.000 0.000 0.278 28 Y C 2.810 178.489 175.900 -0.369 0.000 1.192 28 Y CA 2.117 59.923 58.100 -0.491 0.000 1.143 28 Y CB -1.289 36.944 38.460 -0.378 0.000 0.963 28 Y HN 0.917 nan 8.280 nan 0.000 0.505 29 G N -0.838 107.923 108.800 -0.064 0.000 2.469 29 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 29 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 29 G C 1.476 176.332 174.900 -0.073 0.000 1.136 29 G CA 1.150 46.220 45.100 -0.050 0.000 0.759 29 G HN 0.465 nan 8.290 nan 0.000 0.562 30 Q N -0.736 118.989 119.800 -0.124 0.000 2.230 30 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 30 Q C 2.593 178.514 176.000 -0.132 0.000 0.963 30 Q CA 0.958 56.692 55.803 -0.114 0.000 0.866 30 Q CB 0.028 28.689 28.738 -0.128 0.000 0.931 30 Q HN 0.562 nan 8.270 nan 0.000 0.452 31 Q N -1.486 118.170 119.800 -0.239 0.000 2.349 31 Q HA 0.040 4.380 4.340 -0.000 0.000 0.209 31 Q C 0.751 176.685 176.000 -0.110 0.000 0.920 31 Q CA 0.595 56.218 55.803 -0.300 0.000 0.901 31 Q CB 0.600 28.981 28.738 -0.595 0.000 1.021 31 Q HN 0.293 nan 8.270 nan 0.000 0.519 32 F N -1.319 118.622 119.950 -0.016 0.000 2.667 32 F HA 0.400 4.927 4.527 -0.000 0.000 0.288 32 F C 1.142 176.933 175.800 -0.016 0.000 1.086 32 F CA 0.689 58.676 58.000 -0.021 0.000 1.297 32 F CB 0.354 39.333 39.000 -0.036 0.000 1.059 32 F HN 0.067 nan 8.300 nan 0.000 0.624 33 G N 0.165 109.056 108.800 0.152 0.000 2.447 33 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.220 33 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.220 33 G C -2.947 171.987 174.900 0.058 0.000 1.261 33 G CA -1.333 43.818 45.100 0.084 0.000 1.000 33 G HN -0.113 nan 8.290 nan 0.000 0.515 34 P HA 0.345 nan 4.420 nan 0.000 0.263 34 P C -0.040 177.170 177.300 -0.151 0.000 1.175 34 P CA 0.819 63.864 63.100 -0.093 0.000 0.761 34 P CB 0.596 32.294 31.700 -0.004 0.000 0.794 35 T N 2.467 116.770 114.554 -0.418 0.000 2.894 35 T HA 0.605 4.955 4.350 -0.000 0.000 0.309 35 T C -1.162 173.220 174.700 -0.531 0.000 1.208 35 T CA -0.325 61.618 62.100 -0.262 0.000 1.016 35 T CB 0.974 69.843 68.868 0.002 0.000 1.192 35 T HN 0.139 nan 8.240 nan 0.000 0.491 36 Y N 0.607 121.008 120.300 0.168 0.000 2.588 36 Y HA 0.777 5.327 4.550 -0.000 0.000 0.343 36 Y C -1.019 174.929 175.900 0.079 0.000 1.065 36 Y CA -1.411 56.742 58.100 0.088 0.000 1.038 36 Y CB 1.689 40.149 38.460 -0.000 0.000 1.297 36 Y HN 0.496 nan 8.280 nan 0.000 0.467 37 L N 2.892 124.204 121.223 0.149 0.000 2.446 37 L HA 0.544 4.884 4.340 -0.000 0.000 0.268 37 L C -0.686 176.155 176.870 -0.048 0.000 0.975 37 L CA -0.630 54.202 54.840 -0.014 0.000 0.848 37 L CB 0.876 42.898 42.059 -0.062 0.000 1.225 37 L HN 0.770 nan 8.230 nan 0.000 0.410 38 D N 4.175 124.516 120.400 -0.097 0.000 2.911 38 D HA -0.198 4.442 4.640 -0.000 0.000 0.227 38 D C 1.068 177.242 176.300 -0.210 0.000 1.164 38 D CA 1.610 55.525 54.000 -0.142 0.000 0.782 38 D CB -1.187 39.558 40.800 -0.092 0.000 1.094 38 D HN 1.309 nan 8.370 nan 0.000 0.425 39 G N -1.000 107.638 108.800 -0.270 0.000 2.279 39 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.223 39 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.223 39 G C 0.498 175.295 174.900 -0.171 0.000 1.015 39 G CA 0.421 45.315 45.100 -0.344 0.000 0.621 39 G HN 1.264 nan 8.290 nan 0.000 0.506 40 A N 0.930 123.714 122.820 -0.060 0.000 2.491 40 A HA 0.483 4.803 4.320 -0.000 0.000 0.261 40 A C 0.301 177.982 177.584 0.161 0.000 1.101 40 A CA 0.639 52.688 52.037 0.019 0.000 0.772 40 A CB 0.264 19.275 19.000 0.017 0.000 1.043 40 A HN 0.404 nan 8.150 nan 0.000 0.501 41 D N 2.016 122.517 120.400 0.169 0.000 2.383 41 D HA 0.236 4.876 4.640 -0.000 0.000 0.252 41 D C 0.573 176.887 176.300 0.023 0.000 1.166 41 D CA 0.668 54.743 54.000 0.124 0.000 0.879 41 D CB 1.056 41.927 40.800 0.118 0.000 1.164 41 D HN 0.692 nan 8.370 nan 0.000 0.462 42 V N 0.848 120.731 119.914 -0.050 0.000 3.399 42 V HA 0.117 4.237 4.120 -0.000 0.000 0.357 42 V C 1.382 177.490 176.094 0.023 0.000 1.480 42 V CA -0.039 62.283 62.300 0.036 0.000 1.263 42 V CB -0.124 31.776 31.823 0.129 0.000 1.103 42 V HN 0.445 nan 8.190 nan 0.000 0.533 43 T N 0.818 115.318 114.554 -0.091 0.000 2.620 43 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 43 T C 0.925 175.610 174.700 -0.024 0.000 1.044 43 T CA 2.029 64.082 62.100 -0.079 0.000 1.161 43 T CB -0.220 68.581 68.868 -0.112 0.000 0.862 43 T HN 0.569 nan 8.240 nan 0.000 0.438 44 K N 1.326 121.709 120.400 -0.029 0.000 2.357 44 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 44 K C -0.902 175.674 176.600 -0.040 0.000 1.069 44 K CA -0.073 56.187 56.287 -0.044 0.000 0.994 44 K CB 0.355 32.830 32.500 -0.042 0.000 1.411 44 K HN 0.305 nan 8.250 nan 0.000 0.450 45 I N 1.215 121.742 120.570 -0.071 0.000 3.066 45 I HA 0.245 4.415 4.170 -0.000 0.000 0.307 45 I C -0.883 175.078 176.117 -0.260 0.000 1.366 45 I CA -1.166 60.078 61.300 -0.094 0.000 0.972 45 I CB 2.593 40.591 38.000 -0.004 0.000 1.307 45 I HN 0.221 nan 8.210 nan 0.000 0.470 46 K N 3.519 123.774 120.400 -0.241 0.000 2.130 46 K HA 0.403 4.723 4.320 -0.000 0.000 0.268 46 K C -2.488 173.912 176.600 -0.333 0.000 0.983 46 K CA -1.489 54.611 56.287 -0.313 0.000 0.893 46 K CB 0.716 33.120 32.500 -0.161 0.000 1.066 46 K HN 0.218 nan 8.250 nan 0.000 0.450 47 P HA -0.046 nan 4.420 nan 0.000 0.264 47 P C -0.888 176.587 177.300 0.292 0.000 1.236 47 P CA 0.115 63.215 63.100 0.001 0.000 0.811 47 P CB 0.190 31.776 31.700 -0.190 0.000 0.840 48 H N 2.169 121.544 119.070 0.509 0.000 2.964 48 H HA -0.023 4.533 4.556 -0.000 0.000 0.328 48 H C 1.715 177.036 175.328 -0.012 0.000 1.030 48 H CA -0.261 55.702 56.048 -0.143 0.000 1.445 48 H CB 0.379 29.751 29.762 -0.649 0.000 1.449 48 H HN 0.115 nan 8.280 nan 0.000 0.581 49 V N 2.565 122.555 119.914 0.126 0.000 2.764 49 V HA -0.267 3.853 4.120 -0.000 0.000 0.261 49 V C 1.656 177.798 176.094 0.081 0.000 1.108 49 V CA 1.966 64.314 62.300 0.081 0.000 1.129 49 V CB -0.458 31.388 31.823 0.038 0.000 0.701 49 V HN 0.626 nan 8.190 nan 0.000 0.495 50 N N -1.525 117.220 118.700 0.075 0.000 2.401 50 N HA 0.098 4.838 4.740 -0.000 0.000 0.264 50 N C 1.084 176.691 175.510 0.162 0.000 1.238 50 N CA -0.010 53.092 53.050 0.086 0.000 0.889 50 N CB -0.265 38.245 38.487 0.037 0.000 1.196 50 N HN 0.572 nan 8.380 nan 0.000 0.511 51 H N -0.250 118.938 119.070 0.197 0.000 2.428 51 H HA -0.019 4.537 4.556 -0.000 0.000 0.296 51 H C 0.481 175.963 175.328 0.257 0.000 1.062 51 H CA 0.532 56.745 56.048 0.274 0.000 1.350 51 H CB 0.530 30.506 29.762 0.356 0.000 1.403 51 H HN 0.511 nan 8.280 nan 0.000 0.533 52 E N 0.044 120.428 120.200 0.307 0.000 2.478 52 E HA -0.059 4.291 4.350 -0.000 0.000 0.262 52 E C 1.167 177.854 176.600 0.146 0.000 1.243 52 E CA 0.401 56.913 56.400 0.188 0.000 1.039 52 E CB 0.181 29.936 29.700 0.093 0.000 0.983 52 E HN 0.354 nan 8.360 nan 0.000 0.479 53 G N 0.462 109.286 108.800 0.040 0.000 2.205 53 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.269 53 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.269 53 G C 0.065 175.084 174.900 0.198 0.000 0.977 53 G CA 0.795 45.942 45.100 0.080 0.000 0.652 53 G HN 0.390 nan 8.290 nan 0.000 0.539 54 K N 0.561 121.072 120.400 0.184 0.000 2.098 54 K HA 0.559 4.878 4.320 -0.000 0.000 0.258 54 K C 0.045 176.669 176.600 0.039 0.000 0.973 54 K CA -0.194 56.130 56.287 0.062 0.000 0.898 54 K CB 1.205 33.647 32.500 -0.097 0.000 1.057 54 K HN 0.081 nan 8.250 nan 0.000 0.447 55 T N 3.249 117.737 114.554 -0.111 0.000 2.749 55 T HA 0.459 4.809 4.350 -0.000 0.000 0.287 55 T C -0.422 174.125 174.700 -0.255 0.000 0.970 55 T CA -0.353 61.746 62.100 -0.002 0.000 0.980 55 T CB -0.017 68.876 68.868 0.040 0.000 0.924 55 T HN 0.160 nan 8.240 nan 0.000 0.456 56 F N 1.967 121.940 119.950 0.038 0.000 2.458 56 F HA 0.616 5.142 4.527 -0.000 0.000 0.330 56 F C 0.166 176.010 175.800 0.073 0.000 1.082 56 F CA -1.511 56.509 58.000 0.033 0.000 0.995 56 F CB 0.832 39.760 39.000 -0.121 0.000 1.170 56 F HN 0.415 nan 8.300 nan 0.000 0.478 57 F N 1.444 121.506 119.950 0.187 0.000 2.380 57 F HA 0.639 5.166 4.527 -0.000 0.000 0.325 57 F C 0.268 176.190 175.800 0.203 0.000 1.136 57 F CA -0.578 57.538 58.000 0.193 0.000 1.171 57 F CB 1.301 40.431 39.000 0.217 0.000 1.230 57 F HN 0.255 nan 8.300 nan 0.000 0.554 58 V N 0.193 120.269 119.914 0.269 0.000 3.242 58 V HA 0.512 4.631 4.120 -0.000 0.000 0.298 58 V C -1.246 174.967 176.094 0.198 0.000 1.352 58 V CA -1.374 61.040 62.300 0.189 0.000 1.052 58 V CB 1.439 33.257 31.823 -0.008 0.000 1.101 58 V HN 0.445 nan 8.190 nan 0.000 0.446 59 L N 2.541 123.870 121.223 0.177 0.000 2.397 59 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 59 L C -2.144 174.780 176.870 0.089 0.000 1.148 59 L CA -1.249 53.681 54.840 0.151 0.000 0.825 59 L CB 0.174 42.315 42.059 0.136 0.000 1.117 59 L HN 0.559 nan 8.230 nan 0.000 0.456 60 P HA 0.025 nan 4.420 nan 0.000 0.262 60 P C 0.211 177.533 177.300 0.036 0.000 1.455 60 P CA 0.208 63.340 63.100 0.053 0.000 1.217 60 P CB -0.016 31.734 31.700 0.085 0.000 1.625 61 S N 1.130 116.839 115.700 0.014 0.000 2.605 61 S HA 0.125 4.595 4.470 -0.000 0.000 0.217 61 S C 0.308 174.909 174.600 0.002 0.000 0.958 61 S CA -0.206 58.005 58.200 0.017 0.000 0.919 61 S CB -0.643 62.573 63.200 0.026 0.000 0.780 61 S HN 0.408 nan 8.310 nan 0.000 0.507 62 D N -1.788 118.605 120.400 -0.012 0.000 2.639 62 D HA 0.323 4.963 4.640 -0.000 0.000 0.271 62 D C -0.152 176.139 176.300 -0.015 0.000 1.254 62 D CA -0.624 53.366 54.000 -0.017 0.000 0.810 62 D CB 0.103 40.883 40.800 -0.034 0.000 1.351 62 D HN -0.190 nan 8.370 nan 0.000 0.427 63 D N -0.198 120.196 120.400 -0.009 0.000 2.204 63 D HA -0.206 4.434 4.640 -0.000 0.000 0.189 63 D C 1.662 177.963 176.300 0.001 0.000 1.006 63 D CA 2.981 56.980 54.000 -0.002 0.000 0.855 63 D CB -0.417 40.383 40.800 -0.000 0.000 0.946 63 D HN 0.579 nan 8.370 nan 0.000 0.448 64 T N 0.375 114.919 114.554 -0.017 0.000 2.746 64 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 64 T C 2.177 176.863 174.700 -0.022 0.000 1.039 64 T CA 0.715 62.808 62.100 -0.012 0.000 1.142 64 T CB -0.344 68.503 68.868 -0.035 0.000 0.866 64 T HN 0.118 nan 8.240 nan 0.000 0.444 65 L N 0.462 121.637 121.223 -0.080 0.000 1.976 65 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 65 L C 2.958 179.853 176.870 0.042 0.000 1.071 65 L CA 1.578 56.386 54.840 -0.054 0.000 0.746 65 L CB -0.553 41.452 42.059 -0.090 0.000 0.890 65 L HN 0.165 nan 8.230 nan 0.000 0.432 66 R N -0.357 120.171 120.500 0.046 0.000 2.119 66 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 66 R C 2.561 178.941 176.300 0.132 0.000 1.146 66 R CA 1.808 57.961 56.100 0.087 0.000 0.962 66 R CB -0.660 29.672 30.300 0.053 0.000 0.863 66 R HN 0.348 nan 8.270 nan 0.000 0.442 67 S N 0.509 116.272 115.700 0.104 0.000 2.402 67 S HA -0.153 4.316 4.470 -0.000 0.000 0.229 67 S C 1.769 176.478 174.600 0.182 0.000 1.021 67 S CA 1.233 59.520 58.200 0.145 0.000 0.974 67 S CB 0.043 63.301 63.200 0.097 0.000 0.800 67 S HN 0.330 nan 8.310 nan 0.000 0.484 68 E N 0.349 120.630 120.200 0.135 0.000 2.107 68 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 68 E C 2.337 179.036 176.600 0.165 0.000 0.982 68 E CA 0.840 57.310 56.400 0.118 0.000 0.809 68 E CB -0.272 29.475 29.700 0.077 0.000 0.756 68 E HN 0.666 nan 8.360 nan 0.000 0.459 69 A N 0.762 123.728 122.820 0.244 0.000 1.873 69 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 69 A C 1.967 179.785 177.584 0.391 0.000 1.186 69 A CA 1.095 53.379 52.037 0.412 0.000 0.616 69 A CB -0.731 18.502 19.000 0.390 0.000 0.823 69 A HN 0.392 nan 8.150 nan 0.000 0.442 70 F N 0.955 121.017 119.950 0.186 0.000 2.102 70 F HA -0.151 4.376 4.527 0.000 0.000 0.298 70 F C 2.065 177.986 175.800 0.202 0.000 1.105 70 F CA 2.246 60.340 58.000 0.157 0.000 1.239 70 F CB -0.390 38.664 39.000 0.090 0.000 0.991 70 F HN 0.255 nan 8.300 nan 0.000 0.474 71 E N -0.687 119.534 120.200 0.034 0.000 2.085 71 E HA -0.252 4.097 4.350 -0.000 0.000 0.194 71 E C 1.996 178.578 176.600 -0.029 0.000 0.994 71 E CA 1.733 58.117 56.400 -0.027 0.000 0.801 71 E CB -0.707 29.047 29.700 0.090 0.000 0.743 71 E HN 0.620 nan 8.360 nan 0.000 0.453 72 Y N -1.336 118.832 120.300 -0.221 0.000 2.231 72 Y HA -0.101 4.449 4.550 -0.000 0.000 0.294 72 Y C 1.364 176.925 175.900 -0.566 0.000 1.120 72 Y CA 1.338 59.170 58.100 -0.447 0.000 1.141 72 Y CB -0.096 37.991 38.460 -0.622 0.000 1.022 72 Y HN 0.094 nan 8.280 nan 0.000 0.523 73 Y N -2.147 118.063 120.300 -0.150 0.000 2.503 73 Y HA 0.161 4.710 4.550 -0.000 0.000 0.277 73 Y C 0.740 176.534 175.900 -0.176 0.000 1.102 73 Y CA 0.870 58.797 58.100 -0.288 0.000 1.261 73 Y CB -0.310 37.900 38.460 -0.417 0.000 1.096 73 Y HN 0.164 nan 8.280 nan 0.000 0.546 74 H N -0.278 118.651 119.070 -0.234 0.000 2.941 74 H HA -0.158 4.398 4.556 0.000 0.000 0.279 74 H C -0.113 175.247 175.328 0.052 0.000 1.247 74 H CA 0.639 56.507 56.048 -0.301 0.000 1.129 74 H CB -1.105 28.569 29.762 -0.147 0.000 1.313 74 H HN 0.247 nan 8.280 nan 0.000 0.384 75 T N -0.175 114.505 114.554 0.211 0.000 2.909 75 T HA 0.544 4.894 4.350 -0.000 0.000 0.299 75 T C 0.551 175.395 174.700 0.240 0.000 1.073 75 T CA -0.762 61.437 62.100 0.164 0.000 0.999 75 T CB 1.654 70.391 68.868 -0.219 0.000 1.098 75 T HN 0.250 nan 8.240 nan 0.000 0.477 76 L N 1.859 123.189 121.223 0.179 0.000 2.766 76 L HA 0.372 4.712 4.340 -0.000 0.000 0.242 76 L C 0.565 177.490 176.870 0.092 0.000 1.136 76 L CA -0.250 54.663 54.840 0.122 0.000 0.933 76 L CB 0.457 42.547 42.059 0.052 0.000 1.241 76 L HN 0.586 nan 8.230 nan 0.000 0.522 77 D N 1.905 122.365 120.400 0.099 0.000 2.358 77 D HA -0.056 4.584 4.640 -0.000 0.000 0.258 77 D C 1.254 177.628 176.300 0.123 0.000 1.223 77 D CA 0.141 54.209 54.000 0.113 0.000 0.886 77 D CB 1.152 42.042 40.800 0.151 0.000 1.120 77 D HN 0.257 nan 8.370 nan 0.000 0.482 78 E N 1.746 122.005 120.200 0.098 0.000 2.418 78 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 78 E C 1.123 177.784 176.600 0.102 0.000 1.026 78 E CA 0.449 56.906 56.400 0.094 0.000 0.862 78 E CB -0.204 29.538 29.700 0.070 0.000 0.799 78 E HN 0.357 nan 8.360 nan 0.000 0.518 79 S N -0.556 115.206 115.700 0.102 0.000 2.517 79 S HA 0.039 4.509 4.470 -0.000 0.000 0.214 79 S C 1.635 176.270 174.600 0.058 0.000 0.991 79 S CA -0.410 57.834 58.200 0.073 0.000 0.906 79 S CB -0.646 62.583 63.200 0.048 0.000 0.789 79 S HN 0.226 nan 8.310 nan 0.000 0.513 80 F N 2.442 122.348 119.950 -0.074 0.000 2.046 80 F HA -0.038 4.489 4.527 0.000 0.000 0.297 80 F C 1.905 177.587 175.800 -0.195 0.000 1.123 80 F CA 1.724 59.624 58.000 -0.167 0.000 1.199 80 F CB -0.545 38.321 39.000 -0.224 0.000 0.972 80 F HN 0.288 nan 8.300 nan 0.000 0.474 81 L N 0.476 121.753 121.223 0.091 0.000 2.042 81 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 81 L C 2.497 179.309 176.870 -0.096 0.000 1.076 81 L CA 2.177 57.024 54.840 0.012 0.000 0.749 81 L CB -1.319 40.826 42.059 0.143 0.000 0.893 81 L HN 0.270 nan 8.230 nan 0.000 0.432 82 G N -1.159 107.616 108.800 -0.042 0.000 2.432 82 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 82 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 82 G C 1.713 176.491 174.900 -0.202 0.000 1.135 82 G CA 0.672 45.727 45.100 -0.075 0.000 0.767 82 G HN 0.369 nan 8.290 nan 0.000 0.550 83 R N -1.239 119.123 120.500 -0.230 0.000 2.093 83 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 83 R C 2.262 178.352 176.300 -0.349 0.000 1.101 83 R CA 0.898 56.840 56.100 -0.264 0.000 0.979 83 R CB -0.519 29.625 30.300 -0.260 0.000 0.877 83 R HN 0.423 nan 8.270 nan 0.000 0.441 84 Y N 1.631 121.533 120.300 -0.663 0.000 2.097 84 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 84 Y C 2.124 177.714 175.900 -0.517 0.000 1.152 84 Y CA 1.492 59.190 58.100 -0.669 0.000 1.136 84 Y CB -0.225 37.765 38.460 -0.783 0.000 0.975 84 Y HN -0.097 nan 8.280 nan 0.000 0.498 85 M N -0.444 118.734 119.600 -0.704 0.000 2.149 85 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 85 M C 2.304 178.223 176.300 -0.634 0.000 1.064 85 M CA 1.725 56.484 55.300 -0.901 0.000 1.102 85 M CB -1.452 30.364 32.600 -1.306 0.000 1.369 85 M HN 0.249 nan 8.290 nan 0.000 0.408 86 S N 0.772 116.208 115.700 -0.439 0.000 2.368 86 S HA -0.064 4.405 4.470 -0.000 0.000 0.225 86 S C 2.082 176.554 174.600 -0.214 0.000 1.030 86 S CA 1.324 59.370 58.200 -0.256 0.000 0.999 86 S CB -0.308 62.816 63.200 -0.126 0.000 0.844 86 S HN 0.575 nan 8.310 nan 0.000 0.459 87 A N 1.303 123.977 122.820 -0.244 0.000 1.873 87 A HA -0.015 4.304 4.320 -0.000 0.000 0.215 87 A C 2.095 179.484 177.584 -0.325 0.000 1.186 87 A CA 1.271 53.185 52.037 -0.205 0.000 0.616 87 A CB -0.774 18.099 19.000 -0.212 0.000 0.823 87 A HN 0.410 nan 8.150 nan 0.000 0.442 88 L N 0.759 121.701 121.223 -0.468 0.000 2.083 88 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 88 L C 1.946 178.553 176.870 -0.437 0.000 1.083 88 L CA 2.445 56.984 54.840 -0.503 0.000 0.752 88 L CB -1.099 40.513 42.059 -0.746 0.000 0.899 88 L HN 0.513 nan 8.230 nan 0.000 0.433 89 N N -1.358 117.066 118.700 -0.461 0.000 2.192 89 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 89 N C 1.824 177.034 175.510 -0.500 0.000 1.013 89 N CA 1.860 54.631 53.050 -0.465 0.000 0.863 89 N CB -0.058 38.121 38.487 -0.513 0.000 0.990 89 N HN 0.565 nan 8.380 nan 0.000 0.430 90 H N -2.029 116.844 119.070 -0.328 0.000 2.476 90 H HA 0.114 4.670 4.556 -0.000 0.000 0.292 90 H C 1.802 176.723 175.328 -0.679 0.000 1.019 90 H CA 1.602 57.425 56.048 -0.375 0.000 1.330 90 H CB -0.457 29.114 29.762 -0.319 0.000 1.451 90 H HN 0.415 nan 8.280 nan 0.000 0.535 91 T N 0.329 114.446 114.554 -0.728 0.000 3.007 91 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 91 T C 1.732 176.152 174.700 -0.466 0.000 1.107 91 T CA 0.989 62.402 62.100 -1.145 0.000 1.118 91 T CB -0.150 68.242 68.868 -0.793 0.000 0.889 91 T HN 0.455 nan 8.240 nan 0.000 0.506 92 K N 0.671 120.901 120.400 -0.282 0.000 2.486 92 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 92 K C 1.516 178.093 176.600 -0.038 0.000 1.033 92 K CA 0.266 56.501 56.287 -0.086 0.000 1.004 92 K CB 0.105 32.535 32.500 -0.116 0.000 0.798 92 K HN 0.096 nan 8.250 nan 0.000 0.495 93 K N 0.123 120.459 120.400 -0.108 0.000 2.393 93 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 93 K C -0.082 176.593 176.600 0.124 0.000 1.026 93 K CA 0.077 56.365 56.287 0.002 0.000 1.064 93 K CB 0.144 32.654 32.500 0.015 0.000 0.833 93 K HN 0.143 nan 8.250 nan 0.000 0.521 94 W N 2.137 123.355 121.300 -0.137 0.000 2.215 94 W HA 0.235 4.895 4.660 -0.000 0.000 0.342 94 W C 0.631 176.805 176.519 -0.574 0.000 1.237 94 W CA -0.926 56.190 57.345 -0.381 0.000 1.283 94 W CB 0.352 29.482 29.460 -0.550 0.000 1.131 94 W HN -0.327 nan 8.180 nan 0.000 0.606 95 K N 1.959 122.122 120.400 -0.395 0.000 2.159 95 K HA 0.411 4.731 4.320 -0.000 0.000 0.266 95 K C -1.050 175.181 176.600 -0.616 0.000 0.975 95 K CA -0.886 55.183 56.287 -0.364 0.000 0.865 95 K CB 0.847 33.248 32.500 -0.164 0.000 1.087 95 K HN 0.195 nan 8.250 nan 0.000 0.446 96 F N 3.863 123.842 119.950 0.049 0.000 2.449 96 F HA 0.235 4.762 4.527 -0.000 0.000 0.344 96 F C -1.814 173.984 175.800 -0.002 0.000 1.180 96 F CA -1.944 56.073 58.000 0.028 0.000 1.209 96 F CB 0.975 40.002 39.000 0.045 0.000 1.440 96 F HN 0.225 nan 8.300 nan 0.000 0.526 97 P HA 0.117 nan 4.420 nan 0.000 0.277 97 P C -0.755 176.566 177.300 0.035 0.000 1.240 97 P CA -0.455 62.668 63.100 0.039 0.000 0.798 97 P CB 1.054 32.747 31.700 -0.012 0.000 0.979 98 Q N 0.787 120.597 119.800 0.016 0.000 2.288 98 Q HA 0.372 4.712 4.340 -0.000 0.000 0.258 98 Q C -0.403 175.596 176.000 -0.001 0.000 0.957 98 Q CA -0.332 55.470 55.803 -0.002 0.000 0.919 98 Q CB 1.033 29.763 28.738 -0.015 0.000 1.185 98 Q HN 0.219 nan 8.270 nan 0.000 0.408 99 V N 0.367 120.278 119.914 -0.005 0.000 2.577 99 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 99 V C 0.811 176.904 176.094 -0.001 0.000 1.042 99 V CA -0.404 61.907 62.300 0.018 0.000 0.872 99 V CB 1.709 33.551 31.823 0.031 0.000 0.998 99 V HN 0.984 nan 8.190 nan 0.000 0.423 100 G N 3.265 112.074 108.800 0.016 0.000 2.379 100 G HA2 0.037 3.997 3.960 -0.000 0.000 0.297 100 G HA3 0.037 3.997 3.960 -0.000 0.000 0.297 100 G C 1.148 175.949 174.900 -0.165 0.000 1.004 100 G CA 0.812 45.843 45.100 -0.116 0.000 0.921 100 G HN 2.506 nan 8.290 nan 0.000 0.511 101 G N -2.247 106.495 108.800 -0.096 0.000 2.198 101 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.260 101 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.260 101 G C 0.175 175.010 174.900 -0.110 0.000 1.025 101 G CA 0.779 45.818 45.100 -0.101 0.000 0.769 101 G HN 1.472 nan 8.290 nan 0.000 0.507 102 L N -0.734 120.431 121.223 -0.096 0.000 2.376 102 L HA 0.582 4.922 4.340 -0.000 0.000 0.258 102 L C 0.461 177.291 176.870 -0.067 0.000 1.013 102 L CA -1.169 53.611 54.840 -0.100 0.000 0.822 102 L CB 2.123 44.110 42.059 -0.120 0.000 1.388 102 L HN 0.073 nan 8.230 nan 0.000 0.413 103 T N 0.390 114.904 114.554 -0.065 0.000 2.851 103 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 103 T C 0.003 174.715 174.700 0.020 0.000 0.977 103 T CA -0.142 61.953 62.100 -0.008 0.000 1.126 103 T CB 1.293 70.149 68.868 -0.021 0.000 0.916 103 T HN 0.559 nan 8.240 nan 0.000 0.529 104 S N 1.809 117.548 115.700 0.065 0.000 2.811 104 S HA 0.790 5.260 4.470 -0.000 0.000 0.311 104 S C -1.320 173.336 174.600 0.094 0.000 1.152 104 S CA -0.980 57.248 58.200 0.046 0.000 0.864 104 S CB 0.882 64.086 63.200 0.006 0.000 1.226 104 S HN 0.600 nan 8.310 nan 0.000 0.541 105 I N 2.144 122.714 120.570 -0.001 0.000 2.447 105 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 105 I C -0.121 175.879 176.117 -0.195 0.000 1.023 105 I CA -0.806 60.409 61.300 -0.141 0.000 1.083 105 I CB 1.833 39.701 38.000 -0.220 0.000 1.245 105 I HN 0.615 nan 8.210 nan 0.000 0.434 106 K N 5.027 125.279 120.400 -0.247 0.000 2.485 106 K HA -0.029 4.291 4.320 -0.000 0.000 0.277 106 K C -0.574 175.894 176.600 -0.219 0.000 0.990 106 K CA -0.168 56.011 56.287 -0.179 0.000 0.994 106 K CB 0.841 33.234 32.500 -0.178 0.000 0.906 106 K HN 0.544 nan 8.250 nan 0.000 0.488 107 W N 2.954 124.144 121.300 -0.184 0.000 2.223 107 W HA 0.244 4.904 4.660 -0.000 0.000 0.334 107 W C -0.697 175.674 176.519 -0.246 0.000 1.334 107 W CA 0.877 58.119 57.345 -0.171 0.000 1.246 107 W CB 0.361 29.816 29.460 -0.008 0.000 1.184 107 W HN 0.629 nan 8.180 nan 0.000 0.563 108 A N 5.097 127.078 122.820 -1.397 0.000 2.573 108 A HA 0.291 4.611 4.320 -0.000 0.000 0.299 108 A C -0.504 176.281 177.584 -1.332 0.000 1.060 108 A CA -0.378 50.941 52.037 -1.196 0.000 0.736 108 A CB 0.597 19.113 19.000 -0.806 0.000 1.280 108 A HN 0.694 nan 8.150 nan 0.000 0.401 109 D N 1.943 121.800 120.400 -0.905 0.000 2.708 109 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 109 D C 0.269 176.341 176.300 -0.380 0.000 1.146 109 D CA 1.797 55.548 54.000 -0.414 0.000 0.662 109 D CB -0.933 39.828 40.800 -0.066 0.000 1.059 109 D HN 0.845 nan 8.370 nan 0.000 0.428 110 N N -0.600 117.773 118.700 -0.546 0.000 2.735 110 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 110 N C 0.502 176.014 175.510 0.003 0.000 1.083 110 N CA 1.207 54.273 53.050 0.027 0.000 0.703 110 N CB -1.305 37.308 38.487 0.209 0.000 1.005 110 N HN 0.680 nan 8.380 nan 0.000 0.550 111 N N -0.669 117.750 118.700 -0.468 0.000 2.314 111 N HA 0.025 4.765 4.740 -0.000 0.000 0.200 111 N C 1.570 176.895 175.510 -0.308 0.000 1.135 111 N CA 0.425 53.199 53.050 -0.461 0.000 0.835 111 N CB -1.046 36.803 38.487 -1.062 0.000 0.989 111 N HN 0.496 nan 8.380 nan 0.000 0.478 112 C N -0.595 118.721 119.300 0.027 0.000 2.413 112 C HA -0.105 4.354 4.460 -0.000 0.000 0.277 112 C C 2.547 177.585 174.990 0.078 0.000 1.265 112 C CA 0.588 59.682 59.018 0.126 0.000 1.752 112 C CB -1.872 25.974 27.740 0.177 0.000 1.998 112 C HN 0.540 nan 8.230 nan 0.000 0.489 113 Y N 1.914 122.240 120.300 0.044 0.000 2.242 113 Y HA 0.089 4.639 4.550 -0.000 0.000 0.291 113 Y C 2.110 177.927 175.900 -0.138 0.000 1.137 113 Y CA 1.070 59.072 58.100 -0.163 0.000 1.181 113 Y CB -1.181 37.223 38.460 -0.093 0.000 0.989 113 Y HN 0.236 nan 8.280 nan 0.000 0.527 114 L N 0.018 120.750 121.223 -0.817 0.000 2.083 114 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 114 L C 2.915 179.659 176.870 -0.210 0.000 1.083 114 L CA 1.501 56.019 54.840 -0.537 0.000 0.752 114 L CB -0.865 40.886 42.059 -0.513 0.000 0.899 114 L HN 0.383 nan 8.230 nan 0.000 0.433 115 S N -0.530 115.060 115.700 -0.184 0.000 2.359 115 S HA -0.248 4.222 4.470 -0.000 0.000 0.223 115 S C 2.263 176.813 174.600 -0.085 0.000 1.039 115 S CA 2.111 60.258 58.200 -0.088 0.000 1.042 115 S CB -0.149 63.012 63.200 -0.065 0.000 0.915 115 S HN 0.422 nan 8.310 nan 0.000 0.439 116 S N 0.262 115.915 115.700 -0.078 0.000 2.368 116 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 116 S C 1.911 176.481 174.600 -0.050 0.000 1.029 116 S CA 1.220 59.404 58.200 -0.028 0.000 0.988 116 S CB -0.429 62.766 63.200 -0.007 0.000 0.838 116 S HN 0.413 nan 8.310 nan 0.000 0.462 117 V N 1.986 121.865 119.914 -0.059 0.000 2.255 117 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 117 V C 2.283 178.358 176.094 -0.030 0.000 1.051 117 V CA 1.664 63.952 62.300 -0.020 0.000 1.018 117 V CB -0.675 31.140 31.823 -0.012 0.000 0.641 117 V HN 0.384 nan 8.190 nan 0.000 0.445 118 L N -0.554 120.666 121.223 -0.004 0.000 2.083 118 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 118 L C 2.095 178.932 176.870 -0.055 0.000 1.083 118 L CA 1.818 56.698 54.840 0.066 0.000 0.752 118 L CB -0.570 41.560 42.059 0.118 0.000 0.899 118 L HN 0.220 nan 8.230 nan 0.000 0.433 119 L N -1.133 119.964 121.223 -0.210 0.000 2.179 119 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 119 L C 2.572 179.185 176.870 -0.428 0.000 1.096 119 L CA 0.872 55.467 54.840 -0.409 0.000 0.779 119 L CB -0.710 40.880 42.059 -0.781 0.000 0.922 119 L HN 0.304 nan 8.230 nan 0.000 0.443 120 A N 0.110 122.715 122.820 -0.358 0.000 1.898 120 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 120 A C 2.231 179.562 177.584 -0.423 0.000 1.181 120 A CA 1.163 52.959 52.037 -0.403 0.000 0.620 120 A CB -0.633 17.973 19.000 -0.657 0.000 0.819 120 A HN 0.314 nan 8.150 nan 0.000 0.442 121 L N -0.559 120.501 121.223 -0.271 0.000 2.042 121 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 121 L C 2.755 179.571 176.870 -0.090 0.000 1.076 121 L CA 1.627 56.343 54.840 -0.206 0.000 0.749 121 L CB -0.632 41.363 42.059 -0.106 0.000 0.893 121 L HN 0.501 nan 8.230 nan 0.000 0.432 122 Q N -0.375 119.404 119.800 -0.035 0.000 2.439 122 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 122 Q C 1.551 177.495 176.000 -0.093 0.000 0.978 122 Q CA 0.981 56.774 55.803 -0.017 0.000 0.897 122 Q CB -0.028 28.662 28.738 -0.080 0.000 0.956 122 Q HN 0.640 nan 8.270 nan 0.000 0.483 123 Q N -0.144 119.567 119.800 -0.149 0.000 2.247 123 Q HA 0.211 4.551 4.340 -0.000 0.000 0.211 123 Q C -0.371 175.533 176.000 -0.160 0.000 0.861 123 Q CA -0.038 55.680 55.803 -0.143 0.000 0.949 123 Q CB 0.673 29.331 28.738 -0.134 0.000 1.115 123 Q HN 0.232 nan 8.270 nan 0.000 0.507 124 L N 1.200 122.291 121.223 -0.221 0.000 2.346 124 L HA 0.348 4.687 4.340 -0.000 0.000 0.274 124 L C -0.077 176.701 176.870 -0.155 0.000 1.007 124 L CA -0.851 53.831 54.840 -0.263 0.000 0.818 124 L CB 1.663 43.338 42.059 -0.640 0.000 1.284 124 L HN 0.001 nan 8.230 nan 0.000 0.424 125 E N 3.246 123.413 120.200 -0.055 0.000 1.858 125 E HA 0.256 4.605 4.350 -0.000 0.000 0.267 125 E C -0.716 175.880 176.600 -0.007 0.000 1.215 125 E CA -0.090 56.302 56.400 -0.013 0.000 0.952 125 E CB 1.270 30.988 29.700 0.030 0.000 1.058 125 E HN 0.312 nan 8.360 nan 0.000 0.407 126 V N 2.471 122.329 119.914 -0.094 0.000 3.007 126 V HA 0.481 4.601 4.120 -0.000 0.000 0.311 126 V C -1.383 174.544 176.094 -0.277 0.000 1.120 126 V CA -0.759 61.449 62.300 -0.153 0.000 0.980 126 V CB 2.386 34.074 31.823 -0.225 0.000 1.033 126 V HN 0.477 nan 8.190 nan 0.000 0.429 127 K N 3.918 124.131 120.400 -0.312 0.000 2.385 127 K HA 0.653 4.973 4.320 -0.000 0.000 0.248 127 K C -1.789 174.560 176.600 -0.418 0.000 0.955 127 K CA -0.435 55.677 56.287 -0.292 0.000 0.816 127 K CB 2.259 34.710 32.500 -0.083 0.000 1.250 127 K HN 0.548 nan 8.250 nan 0.000 0.434 128 F N 1.145 121.114 119.950 0.032 0.000 2.425 128 F HA 0.288 4.815 4.527 -0.000 0.000 0.331 128 F C 1.451 177.236 175.800 -0.025 0.000 1.085 128 F CA -0.743 57.255 58.000 -0.003 0.000 1.028 128 F CB 1.022 40.007 39.000 -0.025 0.000 1.177 128 F HN 0.474 nan 8.300 nan 0.000 0.487 129 N N 1.167 119.980 118.700 0.189 0.000 2.250 129 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 129 N C 0.378 175.796 175.510 -0.153 0.000 1.017 129 N CA 0.507 53.608 53.050 0.085 0.000 0.866 129 N CB -0.130 38.472 38.487 0.192 0.000 0.985 129 N HN 0.538 nan 8.380 nan 0.000 0.429 130 A N 2.065 124.699 122.820 -0.309 0.000 2.396 130 A HA 0.309 4.628 4.320 -0.000 0.000 0.279 130 A C -1.360 175.920 177.584 -0.506 0.000 1.165 130 A CA -1.117 50.467 52.037 -0.755 0.000 0.824 130 A CB 0.494 19.108 19.000 -0.642 0.000 1.100 130 A HN -0.021 nan 8.150 nan 0.000 0.516 131 P HA -0.257 nan 4.420 nan 0.000 0.217 131 P C 1.706 178.672 177.300 -0.557 0.000 1.151 131 P CA 2.327 65.190 63.100 -0.396 0.000 0.849 131 P CB 0.205 31.741 31.700 -0.273 0.000 0.787 132 A N -0.703 121.494 122.820 -1.038 0.000 1.883 132 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 132 A C 2.262 179.690 177.584 -0.260 0.000 1.186 132 A CA 1.544 53.061 52.037 -0.867 0.000 0.624 132 A CB -1.618 16.862 19.000 -0.866 0.000 0.822 132 A HN 0.119 nan 8.150 nan 0.000 0.444 133 L N -1.108 119.976 121.223 -0.232 0.000 2.017 133 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 133 L C 2.963 179.907 176.870 0.124 0.000 1.073 133 L CA 1.811 56.577 54.840 -0.123 0.000 0.745 133 L CB -0.743 41.009 42.059 -0.512 0.000 0.894 133 L HN 0.502 nan 8.230 nan 0.000 0.432 134 Q N 0.002 119.871 119.800 0.115 0.000 1.985 134 Q HA -0.268 4.072 4.340 -0.000 0.000 0.207 134 Q C 2.145 178.253 176.000 0.180 0.000 0.996 134 Q CA 2.170 58.101 55.803 0.213 0.000 0.851 134 Q CB -0.177 28.612 28.738 0.086 0.000 0.921 134 Q HN 0.487 nan 8.270 nan 0.000 0.418 135 E N 0.227 120.475 120.200 0.080 0.000 2.058 135 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 135 E C 1.944 178.633 176.600 0.148 0.000 0.997 135 E CA 1.070 57.524 56.400 0.089 0.000 0.801 135 E CB -0.229 29.515 29.700 0.073 0.000 0.746 135 E HN 0.392 nan 8.360 nan 0.000 0.450 136 A N 0.592 123.508 122.820 0.161 0.000 1.969 136 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 136 A C 1.989 179.618 177.584 0.076 0.000 1.169 136 A CA 1.106 53.261 52.037 0.196 0.000 0.635 136 A CB -0.521 18.670 19.000 0.318 0.000 0.810 136 A HN 0.348 nan 8.150 nan 0.000 0.445 137 Y N -1.160 119.041 120.300 -0.165 0.000 2.220 137 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 137 Y C 2.109 177.839 175.900 -0.284 0.000 1.129 137 Y CA 1.150 58.905 58.100 -0.575 0.000 1.161 137 Y CB -0.970 37.312 38.460 -0.296 0.000 0.997 137 Y HN 0.457 nan 8.280 nan 0.000 0.522 138 Y N 0.972 121.122 120.300 -0.250 0.000 2.114 138 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 138 Y C 2.465 178.203 175.900 -0.270 0.000 1.165 138 Y CA 2.354 60.281 58.100 -0.289 0.000 1.148 138 Y CB -0.357 38.019 38.460 -0.140 0.000 0.972 138 Y HN 0.004 nan 8.280 nan 0.000 0.504 139 R N -0.231 120.254 120.500 -0.024 0.000 2.148 139 R HA -0.069 4.271 4.340 -0.000 0.000 0.227 139 R C 2.438 178.595 176.300 -0.237 0.000 1.103 139 R CA 0.839 56.887 56.100 -0.086 0.000 0.983 139 R CB -0.380 29.939 30.300 0.032 0.000 0.874 139 R HN 0.471 nan 8.270 nan 0.000 0.451 140 A N 1.241 123.879 122.820 -0.302 0.000 1.898 140 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 140 A C 1.807 179.179 177.584 -0.354 0.000 1.183 140 A CA 0.742 52.583 52.037 -0.325 0.000 0.622 140 A CB -0.164 18.630 19.000 -0.343 0.000 0.824 140 A HN 0.158 nan 8.150 nan 0.000 0.444 141 R N -0.095 120.098 120.500 -0.511 0.000 2.341 141 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 141 R C 1.327 177.394 176.300 -0.387 0.000 1.082 141 R CA 0.978 56.786 56.100 -0.486 0.000 1.017 141 R CB -0.386 29.514 30.300 -0.668 0.000 0.860 141 R HN 0.458 nan 8.270 nan 0.000 0.473 142 A N -0.004 122.590 122.820 -0.377 0.000 2.503 142 A HA 0.431 4.750 4.320 -0.000 0.000 0.263 142 A C 1.234 178.706 177.584 -0.188 0.000 1.258 142 A CA 0.360 52.219 52.037 -0.297 0.000 0.936 142 A CB 0.484 19.273 19.000 -0.352 0.000 1.070 142 A HN 0.349 nan 8.150 nan 0.000 0.522 143 G N -0.192 108.502 108.800 -0.178 0.000 2.175 143 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 143 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 143 G C -0.044 174.777 174.900 -0.130 0.000 0.982 143 G CA 0.295 45.334 45.100 -0.101 0.000 0.641 143 G HN 0.615 nan 8.290 nan 0.000 0.527 144 D N 0.501 120.781 120.400 -0.200 0.000 2.485 144 D HA 0.693 5.333 4.640 -0.000 0.000 0.256 144 D C 0.970 177.045 176.300 -0.374 0.000 1.141 144 D CA 0.296 54.160 54.000 -0.226 0.000 0.942 144 D CB 0.276 41.013 40.800 -0.106 0.000 1.003 144 D HN 0.484 nan 8.370 nan 0.000 0.507 145 A N 2.378 124.685 122.820 -0.855 0.000 2.430 145 A HA 0.504 4.824 4.320 -0.000 0.000 0.243 145 A C 1.918 179.155 177.584 -0.579 0.000 1.254 145 A CA 0.520 52.088 52.037 -0.782 0.000 0.914 145 A CB 0.091 18.560 19.000 -0.886 0.000 0.998 145 A HN 0.496 nan 8.150 nan 0.000 0.515 146 A N 1.403 123.960 122.820 -0.439 0.000 1.883 146 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 146 A C 1.829 179.397 177.584 -0.026 0.000 1.186 146 A CA 2.141 54.147 52.037 -0.052 0.000 0.624 146 A CB -0.660 18.346 19.000 0.010 0.000 0.822 146 A HN 0.581 nan 8.150 nan 0.000 0.444 147 N N -1.358 117.352 118.700 0.018 0.000 2.120 147 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 147 N C 1.381 177.017 175.510 0.210 0.000 1.024 147 N CA 1.489 54.626 53.050 0.145 0.000 0.852 147 N CB -0.370 38.235 38.487 0.196 0.000 1.003 147 N HN 0.468 nan 8.380 nan 0.000 0.424 148 F N 1.363 121.317 119.950 0.006 0.000 2.095 148 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 148 F C 2.034 177.845 175.800 0.018 0.000 1.104 148 F CA 0.872 58.878 58.000 0.010 0.000 1.232 148 F CB -0.644 38.362 39.000 0.011 0.000 0.987 148 F HN 0.080 nan 8.300 nan 0.000 0.475 149 C N 0.338 119.667 119.300 0.049 0.000 2.413 149 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 149 C C 3.158 178.097 174.990 -0.085 0.000 1.236 149 C CA 1.277 60.287 59.018 -0.013 0.000 1.735 149 C CB -1.870 25.985 27.740 0.191 0.000 2.031 149 C HN 0.606 nan 8.230 nan 0.000 0.474 150 A N -0.077 122.715 122.820 -0.046 0.000 1.972 150 A HA -0.094 4.225 4.320 -0.000 0.000 0.219 150 A C 2.109 179.690 177.584 -0.005 0.000 1.169 150 A CA 1.459 53.469 52.037 -0.043 0.000 0.635 150 A CB -0.513 18.449 19.000 -0.064 0.000 0.810 150 A HN 0.656 nan 8.150 nan 0.000 0.446 151 L N -0.910 120.283 121.223 -0.051 0.000 2.095 151 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 151 L C 2.428 179.192 176.870 -0.177 0.000 1.080 151 L CA 0.896 55.591 54.840 -0.241 0.000 0.759 151 L CB -0.416 41.530 42.059 -0.189 0.000 0.914 151 L HN 0.342 nan 8.230 nan 0.000 0.439 152 I N -0.146 120.280 120.570 -0.241 0.000 2.208 152 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 152 I C 2.471 178.549 176.117 -0.064 0.000 1.097 152 I CA 1.474 62.669 61.300 -0.174 0.000 1.363 152 I CB -0.230 37.587 38.000 -0.306 0.000 1.051 152 I HN 0.231 nan 8.210 nan 0.000 0.413 153 L N 0.379 121.547 121.223 -0.092 0.000 1.989 153 L HA -0.258 4.081 4.340 -0.000 0.000 0.211 153 L C 2.850 179.645 176.870 -0.126 0.000 1.071 153 L CA 1.675 56.480 54.840 -0.058 0.000 0.749 153 L CB -0.704 41.319 42.059 -0.060 0.000 0.890 153 L HN 0.265 nan 8.230 nan 0.000 0.431 154 A N -1.077 121.582 122.820 -0.268 0.000 1.933 154 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 154 A C 2.024 179.439 177.584 -0.282 0.000 1.175 154 A CA 1.477 53.228 52.037 -0.477 0.000 0.628 154 A CB -0.863 17.488 19.000 -1.081 0.000 0.814 154 A HN 0.393 nan 8.150 nan 0.000 0.444 155 Y N 1.108 121.399 120.300 -0.015 0.000 2.274 155 Y HA -0.130 4.419 4.550 -0.000 0.000 0.290 155 Y C 2.683 178.546 175.900 -0.062 0.000 1.145 155 Y CA 1.370 59.522 58.100 0.086 0.000 1.203 155 Y CB -0.184 38.275 38.460 -0.003 0.000 0.984 155 Y HN 0.444 nan 8.280 nan 0.000 0.533 156 S N -1.245 114.441 115.700 -0.023 0.000 2.572 156 S HA 0.091 4.561 4.470 -0.000 0.000 0.228 156 S C 0.182 174.616 174.600 -0.277 0.000 0.963 156 S CA -0.293 57.700 58.200 -0.344 0.000 0.939 156 S CB -0.698 62.464 63.200 -0.064 0.000 0.804 156 S HN 0.445 nan 8.310 nan 0.000 0.480 157 N N 2.203 120.814 118.700 -0.148 0.000 2.705 157 N HA -0.110 4.629 4.740 -0.000 0.000 0.255 157 N C -1.031 174.443 175.510 -0.060 0.000 1.008 157 N CA 0.897 53.890 53.050 -0.095 0.000 0.742 157 N CB -0.542 37.899 38.487 -0.077 0.000 0.906 157 N HN 0.567 nan 8.380 nan 0.000 0.541 158 K N 0.270 120.647 120.400 -0.038 0.000 2.340 158 K HA 0.556 4.876 4.320 -0.000 0.000 0.244 158 K C 0.658 177.259 176.600 0.002 0.000 0.973 158 K CA -0.467 55.826 56.287 0.009 0.000 0.828 158 K CB 1.939 34.490 32.500 0.086 0.000 1.226 158 K HN 0.218 nan 8.250 nan 0.000 0.437 159 T N -3.227 111.337 114.554 0.017 0.000 2.924 159 T HA 0.402 4.752 4.350 -0.000 0.000 0.291 159 T C 0.036 174.752 174.700 0.027 0.000 1.045 159 T CA -0.816 61.283 62.100 -0.001 0.000 1.015 159 T CB 1.229 70.087 68.868 -0.018 0.000 1.103 159 T HN 0.131 nan 8.240 nan 0.000 0.496 160 V N 2.326 122.232 119.914 -0.012 0.000 2.540 160 V HA 0.453 4.573 4.120 -0.000 0.000 0.297 160 V C 1.691 177.768 176.094 -0.028 0.000 1.024 160 V CA 1.675 63.974 62.300 -0.001 0.000 1.105 160 V CB -0.084 31.661 31.823 -0.129 0.000 0.938 160 V HN 1.465 nan 8.190 nan 0.000 0.482 161 G N 3.983 112.809 108.800 0.042 0.000 2.436 161 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.204 161 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.204 161 G C 0.115 175.054 174.900 0.065 0.000 1.026 161 G CA -0.126 44.985 45.100 0.018 0.000 0.658 161 G HN 0.610 nan 8.290 nan 0.000 0.499 162 E N 0.627 120.872 120.200 0.075 0.000 2.383 162 E HA 0.462 4.812 4.350 -0.000 0.000 0.264 162 E C -0.020 176.632 176.600 0.086 0.000 1.050 162 E CA -0.531 55.907 56.400 0.063 0.000 0.896 162 E CB 1.514 31.235 29.700 0.034 0.000 0.982 162 E HN 0.319 nan 8.360 nan 0.000 0.424 163 L N 1.962 123.205 121.223 0.033 0.000 2.397 163 L HA 0.427 4.767 4.340 -0.000 0.000 0.271 163 L C 0.084 176.753 176.870 -0.336 0.000 1.148 163 L CA 0.556 55.382 54.840 -0.023 0.000 0.825 163 L CB 0.936 43.028 42.059 0.054 0.000 1.117 163 L HN 0.508 nan 8.230 nan 0.000 0.456 164 G N 2.260 110.530 108.800 -0.883 0.000 2.605 164 G HA2 0.412 4.372 3.960 -0.000 0.000 0.296 164 G HA3 0.412 4.372 3.960 -0.000 0.000 0.296 164 G C -1.816 172.671 174.900 -0.688 0.000 1.304 164 G CA -0.596 43.744 45.100 -1.267 0.000 0.941 164 G HN 0.658 nan 8.290 nan 0.000 0.475 165 D N 0.254 120.465 120.400 -0.315 0.000 2.232 165 D HA 0.369 5.009 4.640 -0.000 0.000 0.242 165 D C 1.390 177.719 176.300 0.050 0.000 1.093 165 D CA -0.606 53.375 54.000 -0.032 0.000 0.845 165 D CB 1.844 42.615 40.800 -0.047 0.000 1.124 165 D HN 0.016 nan 8.370 nan 0.000 0.467 166 V N 4.831 124.757 119.914 0.019 0.000 2.287 166 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 166 V C 2.479 178.627 176.094 0.089 0.000 1.053 166 V CA 1.870 64.162 62.300 -0.013 0.000 1.027 166 V CB -0.616 31.071 31.823 -0.226 0.000 0.646 166 V HN 0.683 nan 8.190 nan 0.000 0.447 167 R N -0.031 120.521 120.500 0.087 0.000 2.082 167 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 167 R C 2.377 178.714 176.300 0.061 0.000 1.136 167 R CA 2.179 58.322 56.100 0.072 0.000 0.935 167 R CB -0.370 29.956 30.300 0.043 0.000 0.842 167 R HN 0.592 nan 8.270 nan 0.000 0.430 168 E N -0.555 119.678 120.200 0.055 0.000 2.086 168 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 168 E C 1.901 178.571 176.600 0.118 0.000 1.012 168 E CA 2.211 58.639 56.400 0.047 0.000 0.812 168 E CB -0.169 29.585 29.700 0.090 0.000 0.743 168 E HN 0.475 nan 8.360 nan 0.000 0.453 169 T N 1.073 115.749 114.554 0.204 0.000 2.759 169 T HA -0.161 4.188 4.350 -0.000 0.000 0.269 169 T C 1.757 176.576 174.700 0.199 0.000 1.042 169 T CA 1.039 63.303 62.100 0.273 0.000 1.140 169 T CB -0.047 68.981 68.868 0.267 0.000 0.864 169 T HN 0.096 nan 8.240 nan 0.000 0.455 170 M N 1.108 120.799 119.600 0.151 0.000 2.229 170 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 170 M C 2.473 178.843 176.300 0.117 0.000 1.063 170 M CA 1.235 56.630 55.300 0.159 0.000 1.114 170 M CB -1.556 31.161 32.600 0.194 0.000 1.387 170 M HN 0.227 nan 8.290 nan 0.000 0.420 171 T N -0.428 114.142 114.554 0.026 0.000 2.746 171 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 171 T C 1.700 176.340 174.700 -0.099 0.000 1.039 171 T CA 1.178 63.229 62.100 -0.081 0.000 1.142 171 T CB -0.286 68.458 68.868 -0.207 0.000 0.866 171 T HN 0.383 nan 8.240 nan 0.000 0.444 172 H N 0.585 119.716 119.070 0.102 0.000 2.333 172 H HA 0.144 4.700 4.556 -0.000 0.000 0.302 172 H C 2.458 177.871 175.328 0.140 0.000 1.075 172 H CA 0.786 56.907 56.048 0.122 0.000 1.348 172 H CB -0.533 29.323 29.762 0.155 0.000 1.393 172 H HN 0.247 nan 8.280 nan 0.000 0.509 173 L N 0.676 122.042 121.223 0.238 0.000 1.989 173 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 173 L C 2.501 179.520 176.870 0.248 0.000 1.071 173 L CA 1.034 55.978 54.840 0.174 0.000 0.749 173 L CB -0.444 41.701 42.059 0.143 0.000 0.890 173 L HN 0.201 nan 8.230 nan 0.000 0.431 174 L N -0.827 120.524 121.223 0.213 0.000 2.353 174 L HA -0.225 4.114 4.340 -0.000 0.000 0.220 174 L C 2.498 179.434 176.870 0.110 0.000 1.133 174 L CA 0.703 55.662 54.840 0.199 0.000 0.798 174 L CB -0.443 41.728 42.059 0.187 0.000 0.922 174 L HN 0.411 nan 8.230 nan 0.000 0.445 175 Q N -0.601 119.223 119.800 0.039 0.000 2.226 175 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 175 Q C 0.900 176.754 176.000 -0.243 0.000 0.975 175 Q CA 0.941 56.668 55.803 -0.127 0.000 0.866 175 Q CB 0.089 28.697 28.738 -0.216 0.000 0.915 175 Q HN 0.660 nan 8.270 nan 0.000 0.440 176 H N -1.425 117.665 119.070 0.034 0.000 2.488 176 H HA 0.462 5.018 4.556 -0.000 0.000 0.294 176 H C -0.421 175.055 175.328 0.246 0.000 1.088 176 H CA -0.115 55.957 56.048 0.040 0.000 1.086 176 H CB 0.416 30.049 29.762 -0.215 0.000 1.569 176 H HN 0.061 nan 8.280 nan 0.000 0.548 177 A N 1.073 124.053 122.820 0.266 0.000 2.337 177 A HA 0.259 4.579 4.320 -0.000 0.000 0.331 177 A C 0.186 177.811 177.584 0.069 0.000 1.137 177 A CA -0.810 51.318 52.037 0.152 0.000 0.807 177 A CB 0.956 19.991 19.000 0.058 0.000 1.250 177 A HN 0.212 nan 8.150 nan 0.000 0.468 178 N N 1.252 119.962 118.700 0.016 0.000 2.434 178 N HA 0.217 4.957 4.740 -0.000 0.000 0.273 178 N C -0.046 175.476 175.510 0.022 0.000 1.210 178 N CA 0.211 53.275 53.050 0.023 0.000 0.992 178 N CB -0.383 38.111 38.487 0.012 0.000 1.355 178 N HN 0.543 nan 8.380 nan 0.000 0.495 179 L N 2.345 123.583 121.223 0.024 0.000 2.910 179 L HA 0.135 4.475 4.340 -0.000 0.000 0.252 179 L C 1.838 178.710 176.870 0.004 0.000 1.195 179 L CA -0.128 54.719 54.840 0.011 0.000 1.003 179 L CB -0.038 42.025 42.059 0.007 0.000 1.328 179 L HN 0.582 nan 8.230 nan 0.000 0.540 180 E N 0.790 120.996 120.200 0.010 0.000 2.187 180 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 180 E C 1.571 178.174 176.600 0.004 0.000 1.004 180 E CA 1.952 58.356 56.400 0.008 0.000 0.813 180 E CB -0.158 29.549 29.700 0.012 0.000 0.736 180 E HN 0.513 nan 8.360 nan 0.000 0.468 181 S N -0.110 115.593 115.700 0.004 0.000 2.540 181 S HA 0.468 4.938 4.470 -0.000 0.000 0.218 181 S C 0.732 175.330 174.600 -0.003 0.000 0.977 181 S CA -0.207 57.995 58.200 0.003 0.000 0.918 181 S CB 0.681 63.886 63.200 0.008 0.000 0.806 181 S HN 0.459 nan 8.310 nan 0.000 0.496 182 A N 1.863 124.676 122.820 -0.012 0.000 2.404 182 A HA 0.585 4.905 4.320 -0.000 0.000 0.273 182 A C 0.074 177.643 177.584 -0.024 0.000 1.144 182 A CA -0.228 51.791 52.037 -0.029 0.000 0.806 182 A CB 0.199 19.165 19.000 -0.057 0.000 1.080 182 A HN 0.463 nan 8.150 nan 0.000 0.509 183 K N 1.625 122.016 120.400 -0.016 0.000 2.375 183 K HA 0.620 4.940 4.320 -0.000 0.000 0.249 183 K C -0.684 175.915 176.600 -0.001 0.000 0.942 183 K CA -0.727 55.556 56.287 -0.007 0.000 0.806 183 K CB 1.609 34.110 32.500 0.002 0.000 1.227 183 K HN 0.820 nan 8.250 nan 0.000 0.430 184 R N 2.833 123.333 120.500 0.000 0.000 2.604 184 R HA 0.461 4.801 4.340 -0.000 0.000 0.281 184 R C -1.904 174.401 176.300 0.007 0.000 1.020 184 R CA -0.638 55.468 56.100 0.010 0.000 0.899 184 R CB 1.828 32.131 30.300 0.005 0.000 1.205 184 R HN 0.352 nan 8.270 nan 0.000 0.450 185 V N 5.791 125.712 119.914 0.011 0.000 2.540 185 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 185 V C -0.431 175.643 176.094 -0.034 0.000 1.035 185 V CA -0.731 61.563 62.300 -0.009 0.000 0.873 185 V CB 1.811 33.630 31.823 -0.006 0.000 0.992 185 V HN 0.653 nan 8.190 nan 0.000 0.428 186 L N 4.153 125.335 121.223 -0.069 0.000 2.381 186 L HA 0.609 4.948 4.340 -0.000 0.000 0.268 186 L C -0.381 176.363 176.870 -0.210 0.000 0.997 186 L CA -0.435 54.326 54.840 -0.131 0.000 0.818 186 L CB 2.284 44.306 42.059 -0.063 0.000 1.310 186 L HN 0.673 nan 8.230 nan 0.000 0.416 187 N N 1.395 119.839 118.700 -0.427 0.000 2.314 187 N HA 0.516 5.256 4.740 -0.000 0.000 0.294 187 N C -1.808 173.459 175.510 -0.405 0.000 1.029 187 N CA -0.416 52.356 53.050 -0.463 0.000 0.845 187 N CB 2.518 40.592 38.487 -0.689 0.000 1.321 187 N HN 0.228 nan 8.380 nan 0.000 0.481 188 V N 3.693 123.505 119.914 -0.170 0.000 2.384 188 V HA 0.388 4.507 4.120 -0.000 0.000 0.287 188 V C -0.392 175.702 176.094 -0.001 0.000 1.020 188 V CA -0.556 61.708 62.300 -0.061 0.000 0.850 188 V CB 1.608 33.418 31.823 -0.021 0.000 0.987 188 V HN 0.402 nan 8.190 nan 0.000 0.436 189 V N 5.052 125.004 119.914 0.063 0.000 2.378 189 V HA 0.355 4.475 4.120 -0.000 0.000 0.288 189 V C -0.145 175.994 176.094 0.075 0.000 1.016 189 V CA -0.549 61.802 62.300 0.084 0.000 0.840 189 V CB 1.612 33.521 31.823 0.143 0.000 0.994 189 V HN 0.969 nan 8.190 nan 0.000 0.431 190 C N 6.120 125.456 119.300 0.060 0.000 2.281 190 C HA 0.383 4.843 4.460 -0.000 0.000 0.325 190 C C 1.741 176.774 174.990 0.071 0.000 1.282 190 C CA -0.706 58.354 59.018 0.069 0.000 1.640 190 C CB 0.293 28.078 27.740 0.075 0.000 2.288 190 C HN 1.004 nan 8.230 nan 0.000 0.507 191 K N 2.205 122.651 120.400 0.077 0.000 2.286 191 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 191 K C 1.642 178.300 176.600 0.096 0.000 1.045 191 K CA 1.643 57.974 56.287 0.073 0.000 0.935 191 K CB -0.135 32.406 32.500 0.067 0.000 0.737 191 K HN 0.856 nan 8.250 nan 0.000 0.460 192 H N -0.302 118.777 119.070 0.016 0.000 2.334 192 H HA 0.021 4.577 4.556 -0.000 0.000 0.315 192 H C 1.931 177.266 175.328 0.012 0.000 1.056 192 H CA 0.845 56.901 56.048 0.013 0.000 1.418 192 H CB -0.083 29.686 29.762 0.011 0.000 1.464 192 H HN 0.101 nan 8.280 nan 0.000 0.587 193 C N 1.506 120.840 119.300 0.057 0.000 2.409 193 C HA 0.134 4.594 4.460 -0.000 0.000 0.284 193 C C 1.591 176.554 174.990 -0.045 0.000 1.354 193 C CA 0.887 59.898 59.018 -0.011 0.000 1.787 193 C CB -1.352 26.431 27.740 0.072 0.000 1.900 193 C HN 0.940 nan 8.230 nan 0.000 0.520 194 G N -0.551 108.234 108.800 -0.025 0.000 2.482 194 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 194 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 194 G C -0.958 173.947 174.900 0.008 0.000 1.271 194 G CA -0.451 44.640 45.100 -0.015 0.000 0.944 194 G HN 0.421 nan 8.290 nan 0.000 0.568 195 Q N -0.215 119.588 119.800 0.005 0.000 2.348 195 Q HA 0.721 5.061 4.340 -0.000 0.000 0.271 195 Q C -0.189 175.809 176.000 -0.004 0.000 1.067 195 Q CA -0.724 55.084 55.803 0.008 0.000 0.839 195 Q CB 2.354 31.101 28.738 0.016 0.000 1.354 195 Q HN 0.681 nan 8.270 nan 0.000 0.447 196 K N 0.105 120.495 120.400 -0.015 0.000 2.536 196 K HA 0.606 4.925 4.320 -0.000 0.000 0.269 196 K C -1.616 174.957 176.600 -0.044 0.000 0.965 196 K CA -0.418 55.855 56.287 -0.023 0.000 0.860 196 K CB 2.544 35.034 32.500 -0.016 0.000 1.423 196 K HN 0.512 nan 8.250 nan 0.000 0.438 197 T N 0.963 115.493 114.554 -0.041 0.000 2.900 197 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 197 T C -1.602 173.073 174.700 -0.041 0.000 1.044 197 T CA -0.361 61.705 62.100 -0.057 0.000 0.995 197 T CB 1.529 70.369 68.868 -0.047 0.000 1.072 197 T HN 0.602 nan 8.240 nan 0.000 0.473 198 T N 2.564 117.092 114.554 -0.044 0.000 2.912 198 T HA 0.579 4.928 4.350 -0.000 0.000 0.299 198 T C -0.799 173.888 174.700 -0.022 0.000 1.052 198 T CA -0.669 61.415 62.100 -0.026 0.000 0.996 198 T CB 1.805 70.660 68.868 -0.020 0.000 1.070 198 T HN 0.511 nan 8.240 nan 0.000 0.465 199 T N 3.157 117.703 114.554 -0.014 0.000 2.797 199 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 199 T C -0.552 174.144 174.700 -0.006 0.000 0.991 199 T CA -0.604 61.490 62.100 -0.010 0.000 0.979 199 T CB 0.458 69.321 68.868 -0.008 0.000 0.943 199 T HN 0.348 nan 8.240 nan 0.000 0.444 200 L N 3.610 124.831 121.223 -0.004 0.000 2.362 200 L HA 0.713 5.053 4.340 -0.000 0.000 0.275 200 L C 0.395 177.260 176.870 -0.008 0.000 0.998 200 L CA -0.814 54.025 54.840 -0.003 0.000 0.820 200 L CB 2.093 44.156 42.059 0.006 0.000 1.270 200 L HN 0.741 nan 8.230 nan 0.000 0.415 201 T N -1.045 113.503 114.554 -0.010 0.000 2.887 201 T HA 0.866 5.216 4.350 -0.000 0.000 0.292 201 T C 0.203 174.893 174.700 -0.016 0.000 1.087 201 T CA -0.194 61.899 62.100 -0.013 0.000 1.009 201 T CB 1.939 70.801 68.868 -0.009 0.000 1.203 201 T HN 1.050 nan 8.240 nan 0.000 0.518 202 G N 0.120 108.910 108.800 -0.017 0.000 2.601 202 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 202 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 202 G C 0.832 175.720 174.900 -0.020 0.000 1.294 202 G CA -0.014 45.076 45.100 -0.016 0.000 0.912 202 G HN 1.404 nan 8.290 nan 0.000 0.574 203 V N 0.678 120.584 119.914 -0.013 0.000 2.313 203 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 203 V C 2.689 178.773 176.094 -0.017 0.000 1.070 203 V CA 3.221 65.518 62.300 -0.005 0.000 1.057 203 V CB -0.568 31.252 31.823 -0.005 0.000 0.653 203 V HN 0.712 nan 8.190 nan 0.000 0.450 204 E N -0.669 119.520 120.200 -0.018 0.000 2.347 204 E HA -0.086 4.263 4.350 -0.000 0.000 0.196 204 E C 2.161 178.755 176.600 -0.010 0.000 1.008 204 E CA 0.870 57.263 56.400 -0.011 0.000 0.852 204 E CB -0.146 29.548 29.700 -0.010 0.000 0.783 204 E HN 0.647 nan 8.360 nan 0.000 0.505 205 A N 0.868 123.670 122.820 -0.030 0.000 2.119 205 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 205 A C 2.226 179.755 177.584 -0.091 0.000 1.153 205 A CA 1.108 53.119 52.037 -0.044 0.000 0.692 205 A CB -0.081 18.890 19.000 -0.049 0.000 0.799 205 A HN 0.214 nan 8.150 nan 0.000 0.458 206 V N -5.306 114.534 119.914 -0.123 0.000 3.635 206 V HA 0.419 4.539 4.120 -0.000 0.000 0.266 206 V C 0.587 176.603 176.094 -0.130 0.000 1.316 206 V CA -0.017 62.137 62.300 -0.244 0.000 1.060 206 V CB -0.350 31.177 31.823 -0.494 0.000 0.820 206 V HN 0.318 nan 8.190 nan 0.000 0.447 207 M N 0.907 120.490 119.600 -0.028 0.000 2.311 207 M HA 0.573 5.053 4.480 -0.000 0.000 0.325 207 M C -1.647 174.701 176.300 0.080 0.000 1.061 207 M CA -0.496 54.817 55.300 0.022 0.000 0.957 207 M CB 2.553 35.164 32.600 0.019 0.000 1.646 207 M HN 0.327 nan 8.290 nan 0.000 0.434 208 Y N 3.327 123.590 120.300 -0.062 0.000 2.433 208 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 208 Y C -1.452 174.421 175.900 -0.045 0.000 1.026 208 Y CA -1.103 56.968 58.100 -0.048 0.000 1.037 208 Y CB 1.859 40.293 38.460 -0.043 0.000 1.245 208 Y HN 0.714 nan 8.280 nan 0.000 0.443 209 M N 6.087 125.358 119.600 -0.548 0.000 2.114 209 M HA 0.646 5.126 4.480 -0.000 0.000 0.332 209 M C 0.003 176.024 176.300 -0.466 0.000 1.014 209 M CA 0.473 55.569 55.300 -0.340 0.000 0.956 209 M CB 0.832 33.287 32.600 -0.241 0.000 1.551 209 M HN 0.901 nan 8.290 nan 0.000 0.427 210 G N 1.859 110.570 108.800 -0.148 0.000 3.617 210 G HA2 0.025 3.985 3.960 -0.000 0.000 0.217 210 G HA3 0.025 3.985 3.960 -0.000 0.000 0.217 210 G C -0.058 174.931 174.900 0.148 0.000 0.967 210 G CA 0.183 45.276 45.100 -0.011 0.000 0.878 210 G HN 0.886 nan 8.290 nan 0.000 0.439 211 T N -0.280 114.412 114.554 0.230 0.000 2.885 211 T HA 0.546 4.896 4.350 -0.000 0.000 0.322 211 T C 0.180 174.920 174.700 0.066 0.000 1.387 211 T CA -0.460 61.718 62.100 0.129 0.000 1.041 211 T CB 1.347 70.299 68.868 0.139 0.000 1.287 211 T HN 0.166 nan 8.240 nan 0.000 0.491 212 L N 1.917 123.092 121.223 -0.080 0.000 2.567 212 L HA 0.331 4.671 4.340 -0.000 0.000 0.225 212 L C 1.187 178.047 176.870 -0.016 0.000 1.119 212 L CA 0.062 54.781 54.840 -0.202 0.000 0.871 212 L CB 0.437 42.069 42.059 -0.712 0.000 1.036 212 L HN 0.529 nan 8.230 nan 0.000 0.459 213 S N -1.413 114.339 115.700 0.087 0.000 2.442 213 S HA 0.126 4.596 4.470 -0.000 0.000 0.297 213 S C 0.613 175.263 174.600 0.084 0.000 1.131 213 S CA -0.543 57.791 58.200 0.224 0.000 1.092 213 S CB 1.019 64.371 63.200 0.253 0.000 0.998 213 S HN 0.197 nan 8.310 nan 0.000 0.478 214 Y N 4.133 124.247 120.300 -0.311 0.000 2.337 214 Y HA 0.054 4.604 4.550 -0.000 0.000 0.293 214 Y C 1.566 177.242 175.900 -0.373 0.000 1.123 214 Y CA 1.269 59.000 58.100 -0.615 0.000 1.201 214 Y CB -0.416 37.224 38.460 -1.366 0.000 1.011 214 Y HN 0.724 nan 8.280 nan 0.000 0.545 215 D N 0.014 120.298 120.400 -0.194 0.000 2.123 215 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 215 D C 1.670 177.885 176.300 -0.142 0.000 0.992 215 D CA 1.383 55.269 54.000 -0.191 0.000 0.833 215 D CB -0.330 40.436 40.800 -0.057 0.000 0.954 215 D HN 0.321 nan 8.370 nan 0.000 0.455 216 N N 0.232 118.896 118.700 -0.061 0.000 2.289 216 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 216 N C 1.688 177.156 175.510 -0.069 0.000 1.016 216 N CA 0.215 53.246 53.050 -0.031 0.000 0.872 216 N CB -0.254 38.250 38.487 0.028 0.000 0.973 216 N HN 0.169 nan 8.380 nan 0.000 0.433 217 L N 0.904 122.041 121.223 -0.143 0.000 2.240 217 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 217 L C 1.604 178.387 176.870 -0.145 0.000 1.106 217 L CA 1.473 56.195 54.840 -0.197 0.000 0.793 217 L CB -0.100 41.765 42.059 -0.323 0.000 0.927 217 L HN -0.047 nan 8.230 nan 0.000 0.446 218 K N -1.250 119.015 120.400 -0.226 0.000 2.167 218 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 218 K C 1.708 178.280 176.600 -0.047 0.000 1.052 218 K CA 1.597 57.782 56.287 -0.170 0.000 0.956 218 K CB -0.076 32.218 32.500 -0.342 0.000 0.735 218 K HN 0.498 nan 8.250 nan 0.000 0.451 219 T N -2.267 112.248 114.554 -0.065 0.000 3.051 219 T HA 0.233 4.583 4.350 -0.000 0.000 0.255 219 T C 0.742 175.425 174.700 -0.029 0.000 1.085 219 T CA 0.132 62.197 62.100 -0.058 0.000 1.109 219 T CB 0.647 69.485 68.868 -0.050 0.000 0.921 219 T HN 0.234 nan 8.240 nan 0.000 0.488 220 G N 0.769 109.587 108.800 0.031 0.000 2.801 220 G HA2 0.334 4.294 3.960 -0.000 0.000 0.648 220 G HA3 0.334 4.294 3.960 -0.000 0.000 0.648 220 G C -0.944 173.996 174.900 0.068 0.000 1.415 220 G CA -0.615 44.541 45.100 0.095 0.000 0.887 220 G HN 1.140 nan 8.290 nan 0.000 0.627 221 V N -0.604 119.361 119.914 0.087 0.000 2.769 221 V HA 0.952 5.072 4.120 -0.000 0.000 0.312 221 V C 0.395 176.546 176.094 0.095 0.000 1.061 221 V CA -0.492 61.861 62.300 0.087 0.000 0.931 221 V CB 1.942 33.835 31.823 0.116 0.000 1.010 221 V HN 1.249 nan 8.190 nan 0.000 0.433 222 S N 4.634 120.382 115.700 0.080 0.000 2.562 222 S HA 0.809 5.279 4.470 -0.000 0.000 0.275 222 S C -0.177 174.463 174.600 0.067 0.000 1.281 222 S CA -0.319 57.922 58.200 0.068 0.000 1.045 222 S CB 0.642 63.874 63.200 0.053 0.000 0.962 222 S HN 1.144 nan 8.310 nan 0.000 0.503 223 I N -0.218 120.387 120.570 0.058 0.000 3.006 223 I HA 0.608 4.778 4.170 -0.000 0.000 0.306 223 I C -3.215 172.922 176.117 0.033 0.000 1.250 223 I CA -3.212 58.115 61.300 0.045 0.000 0.996 223 I CB 2.205 40.236 38.000 0.052 0.000 1.261 223 I HN 0.287 nan 8.210 nan 0.000 0.442 224 P HA 0.086 nan 4.420 nan 0.000 0.267 224 P C -0.844 176.467 177.300 0.019 0.000 1.205 224 P CA -0.062 63.047 63.100 0.016 0.000 0.765 224 P CB 0.303 32.008 31.700 0.007 0.000 0.828 225 C N 4.398 123.712 119.300 0.022 0.000 2.319 225 C HA 0.146 4.606 4.460 -0.000 0.000 0.335 225 C C 2.045 177.048 174.990 0.022 0.000 1.274 225 C CA -0.354 58.681 59.018 0.028 0.000 1.806 225 C CB -0.114 27.651 27.740 0.042 0.000 2.329 225 C HN 0.521 nan 8.230 nan 0.000 0.524 226 V N 4.564 124.492 119.914 0.022 0.000 2.736 226 V HA -0.266 3.854 4.120 -0.000 0.000 0.262 226 V C 2.310 178.418 176.094 0.022 0.000 1.114 226 V CA 2.465 64.776 62.300 0.019 0.000 1.133 226 V CB -1.329 30.506 31.823 0.021 0.000 0.703 226 V HN 1.082 nan 8.190 nan 0.000 0.495 227 C N 0.213 119.533 119.300 0.034 0.000 2.539 227 C HA 0.498 4.958 4.460 -0.000 0.000 0.271 227 C C 2.048 177.022 174.990 -0.027 0.000 1.412 227 C CA -0.066 58.969 59.018 0.027 0.000 1.729 227 C CB -1.229 26.566 27.740 0.091 0.000 1.739 227 C HN 0.952 nan 8.230 nan 0.000 0.570 228 G N 0.599 109.390 108.800 -0.014 0.000 2.176 228 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 228 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 228 G C 0.280 175.165 174.900 -0.024 0.000 0.979 228 G CA 0.466 45.551 45.100 -0.025 0.000 0.641 228 G HN 0.716 nan 8.290 nan 0.000 0.530 229 R N -0.532 119.960 120.500 -0.013 0.000 3.024 229 R HA 0.598 4.938 4.340 -0.000 0.000 0.224 229 R C -1.202 175.107 176.300 0.014 0.000 1.490 229 R CA -0.625 55.474 56.100 -0.002 0.000 1.057 229 R CB 0.573 30.878 30.300 0.008 0.000 1.723 229 R HN 0.116 nan 8.270 nan 0.000 0.520 230 D N 0.125 120.539 120.400 0.023 0.000 2.344 230 D HA 0.438 5.078 4.640 -0.000 0.000 0.239 230 D C -1.257 175.068 176.300 0.042 0.000 1.064 230 D CA -0.244 53.773 54.000 0.030 0.000 0.829 230 D CB 1.658 42.474 40.800 0.027 0.000 1.129 230 D HN 0.578 nan 8.370 nan 0.000 0.506 231 A N 2.714 125.562 122.820 0.047 0.000 2.248 231 A HA 0.743 5.063 4.320 -0.000 0.000 0.316 231 A C -0.141 177.484 177.584 0.069 0.000 1.101 231 A CA -0.506 51.565 52.037 0.057 0.000 0.875 231 A CB 0.850 19.882 19.000 0.052 0.000 1.207 231 A HN 0.520 nan 8.150 nan 0.000 0.504 232 T N 1.198 115.805 114.554 0.087 0.000 2.792 232 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 232 T C -0.549 174.232 174.700 0.135 0.000 0.990 232 T CA -0.267 61.905 62.100 0.119 0.000 0.960 232 T CB 1.161 70.113 68.868 0.140 0.000 0.939 232 T HN 0.621 nan 8.240 nan 0.000 0.439 233 Q N 2.805 122.681 119.800 0.127 0.000 2.333 233 Q HA 0.573 4.913 4.340 -0.000 0.000 0.268 233 Q C -1.661 174.404 176.000 0.109 0.000 1.007 233 Q CA -0.888 54.956 55.803 0.070 0.000 0.810 233 Q CB 0.983 29.771 28.738 0.085 0.000 1.264 233 Q HN 0.823 nan 8.270 nan 0.000 0.452 234 Y N 1.461 121.760 120.300 -0.003 0.000 2.609 234 Y HA 0.652 5.202 4.550 0.000 0.000 0.342 234 Y C -1.837 174.049 175.900 -0.023 0.000 1.058 234 Y CA -1.624 56.457 58.100 -0.031 0.000 1.055 234 Y CB 0.959 39.408 38.460 -0.018 0.000 1.292 234 Y HN 0.520 nan 8.280 nan 0.000 0.476 235 L N 3.548 124.844 121.223 0.122 0.000 2.265 235 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 235 L C 0.561 177.576 176.870 0.241 0.000 1.058 235 L CA -0.269 54.613 54.840 0.069 0.000 0.809 235 L CB 1.437 43.492 42.059 -0.008 0.000 1.179 235 L HN 0.899 nan 8.230 nan 0.000 0.429 236 V N 2.246 122.234 119.914 0.123 0.000 2.992 236 V HA 0.269 4.389 4.120 -0.000 0.000 0.250 236 V C 0.423 176.598 176.094 0.135 0.000 1.090 236 V CA 0.676 63.072 62.300 0.160 0.000 1.101 236 V CB -0.242 31.623 31.823 0.071 0.000 0.743 236 V HN 0.911 nan 8.190 nan 0.000 0.468 237 Q N 0.316 120.202 119.800 0.143 0.000 2.320 237 Q HA 0.499 4.839 4.340 -0.000 0.000 0.272 237 Q C -1.789 174.308 176.000 0.162 0.000 1.023 237 Q CA -0.547 55.338 55.803 0.138 0.000 0.855 237 Q CB 2.117 30.886 28.738 0.052 0.000 1.367 237 Q HN 0.515 nan 8.270 nan 0.000 0.406 238 Q N 2.162 122.092 119.800 0.217 0.000 2.304 238 Q HA 0.361 4.700 4.340 -0.000 0.000 0.270 238 Q C -1.789 174.282 176.000 0.119 0.000 1.035 238 Q CA -0.275 55.625 55.803 0.161 0.000 0.781 238 Q CB 1.731 30.591 28.738 0.204 0.000 1.261 238 Q HN 0.474 nan 8.270 nan 0.000 0.444 239 E N 2.332 122.567 120.200 0.058 0.000 2.331 239 E HA 0.551 4.901 4.350 -0.000 0.000 0.243 239 E C -1.384 175.218 176.600 0.003 0.000 0.925 239 E CA -0.190 56.233 56.400 0.038 0.000 0.760 239 E CB 1.085 30.799 29.700 0.024 0.000 1.254 239 E HN 0.725 nan 8.360 nan 0.000 0.419 240 S N -0.368 115.335 115.700 0.005 0.000 2.627 240 S HA 0.198 4.668 4.470 -0.000 0.000 0.268 240 S C 0.447 175.055 174.600 0.013 0.000 1.130 240 S CA -0.352 57.824 58.200 -0.040 0.000 0.819 240 S CB 0.888 63.988 63.200 -0.167 0.000 1.100 240 S HN 0.169 nan 8.310 nan 0.000 0.465 241 S N -0.285 115.450 115.700 0.058 0.000 2.593 241 S HA 0.470 4.940 4.470 -0.000 0.000 0.217 241 S C 0.198 174.964 174.600 0.278 0.000 0.966 241 S CA 0.114 58.408 58.200 0.156 0.000 0.914 241 S CB -1.032 62.271 63.200 0.172 0.000 0.776 241 S HN 1.618 nan 8.310 nan 0.000 0.523 242 F N -0.658 119.324 119.950 0.054 0.000 2.773 242 F HA 0.751 5.278 4.527 -0.000 0.000 0.314 242 F C -1.610 174.207 175.800 0.028 0.000 1.160 242 F CA -1.328 56.714 58.000 0.070 0.000 0.920 242 F CB 1.376 40.443 39.000 0.112 0.000 1.323 242 F HN 0.101 nan 8.300 nan 0.000 0.457 243 V N 0.607 120.553 119.914 0.054 0.000 2.925 243 V HA 0.736 4.855 4.120 -0.000 0.000 0.311 243 V C -1.296 174.898 176.094 0.168 0.000 1.104 243 V CA -0.900 61.309 62.300 -0.152 0.000 0.954 243 V CB 1.852 33.407 31.823 -0.447 0.000 1.022 243 V HN 1.278 nan 8.190 nan 0.000 0.427 244 M N 5.191 124.816 119.600 0.042 0.000 2.311 244 M HA 0.704 5.184 4.480 -0.000 0.000 0.325 244 M C -1.683 174.537 176.300 -0.132 0.000 1.061 244 M CA -0.557 54.628 55.300 -0.192 0.000 0.957 244 M CB 1.956 34.434 32.600 -0.202 0.000 1.646 244 M HN 0.770 nan 8.290 nan 0.000 0.434 245 M N 3.201 122.717 119.600 -0.139 0.000 2.311 245 M HA 0.504 4.984 4.480 -0.000 0.000 0.325 245 M C -1.104 175.156 176.300 -0.066 0.000 1.061 245 M CA -0.400 54.901 55.300 0.002 0.000 0.957 245 M CB 1.655 34.319 32.600 0.107 0.000 1.646 245 M HN 0.635 nan 8.290 nan 0.000 0.434 246 S N 1.447 117.139 115.700 -0.014 0.000 2.570 246 S HA 0.991 5.461 4.470 -0.000 0.000 0.286 246 S C -0.910 173.671 174.600 -0.032 0.000 1.099 246 S CA -0.757 57.415 58.200 -0.047 0.000 0.913 246 S CB 2.499 65.671 63.200 -0.047 0.000 1.085 246 S HN 0.832 nan 8.310 nan 0.000 0.480 247 A N 1.913 124.708 122.820 -0.040 0.000 2.610 247 A HA 0.880 5.199 4.320 -0.000 0.000 0.291 247 A C -3.294 174.283 177.584 -0.013 0.000 1.086 247 A CA -1.610 50.410 52.037 -0.029 0.000 0.677 247 A CB 0.624 19.601 19.000 -0.038 0.000 1.278 247 A HN 0.511 nan 8.150 nan 0.000 0.414 248 P HA 0.364 nan 4.420 nan 0.000 0.272 248 P C -2.552 174.765 177.300 0.029 0.000 1.230 248 P CA -0.808 62.301 63.100 0.014 0.000 0.788 248 P CB -0.276 31.434 31.700 0.016 0.000 0.949 249 P HA 0.177 nan 4.420 nan 0.000 0.260 249 P C -0.863 176.486 177.300 0.080 0.000 1.185 249 P CA 0.980 64.131 63.100 0.084 0.000 0.763 249 P CB -0.062 31.716 31.700 0.130 0.000 0.776 250 A N 2.693 125.567 122.820 0.090 0.000 2.583 250 A HA 0.580 4.900 4.320 -0.000 0.000 0.289 250 A C -0.946 176.717 177.584 0.132 0.000 1.151 250 A CA -0.593 51.501 52.037 0.095 0.000 0.695 250 A CB 0.937 19.989 19.000 0.086 0.000 1.290 250 A HN 0.306 nan 8.150 nan 0.000 0.419 251 E N 0.050 120.320 120.200 0.117 0.000 2.223 251 E HA 0.520 4.870 4.350 -0.000 0.000 0.282 251 E C -1.712 174.994 176.600 0.177 0.000 1.046 251 E CA 0.574 57.040 56.400 0.110 0.000 0.857 251 E CB 0.531 30.260 29.700 0.048 0.000 1.055 251 E HN 0.477 nan 8.360 nan 0.000 0.409 252 Y N 2.418 122.742 120.300 0.039 0.000 2.470 252 Y HA 0.337 4.887 4.550 -0.000 0.000 0.341 252 Y C -1.097 174.829 175.900 0.044 0.000 1.021 252 Y CA -1.077 57.047 58.100 0.039 0.000 1.025 252 Y CB 1.321 39.806 38.460 0.042 0.000 1.266 252 Y HN 0.342 nan 8.280 nan 0.000 0.448 253 K N 6.512 126.568 120.400 -0.573 0.000 2.234 253 K HA 0.514 4.834 4.320 -0.000 0.000 0.277 253 K C -1.642 174.794 176.600 -0.274 0.000 1.038 253 K CA -0.449 55.658 56.287 -0.301 0.000 0.888 253 K CB 0.570 32.934 32.500 -0.227 0.000 1.091 253 K HN 0.798 nan 8.250 nan 0.000 0.467 254 L N 5.292 126.508 121.223 -0.012 0.000 2.255 254 L HA 0.268 4.608 4.340 -0.000 0.000 0.289 254 L C -0.121 176.839 176.870 0.149 0.000 1.046 254 L CA -0.458 54.383 54.840 0.003 0.000 0.816 254 L CB 1.360 43.386 42.059 -0.057 0.000 1.197 254 L HN 0.644 nan 8.230 nan 0.000 0.427 255 Q N 2.526 122.438 119.800 0.185 0.000 2.226 255 Q HA 0.385 4.725 4.340 -0.000 0.000 0.256 255 Q C -0.780 175.406 176.000 0.311 0.000 0.962 255 Q CA -0.824 55.104 55.803 0.208 0.000 0.887 255 Q CB 2.169 30.983 28.738 0.127 0.000 1.282 255 Q HN 0.493 nan 8.270 nan 0.000 0.449 256 Q N -0.248 119.674 119.800 0.204 0.000 2.394 256 Q HA 0.254 4.594 4.340 -0.000 0.000 0.248 256 Q C 0.610 176.680 176.000 0.115 0.000 0.992 256 Q CA 0.725 56.612 55.803 0.140 0.000 0.888 256 Q CB 0.554 29.345 28.738 0.089 0.000 1.257 256 Q HN 1.014 nan 8.270 nan 0.000 0.462 257 G N 0.822 109.657 108.800 0.059 0.000 2.159 257 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 257 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 257 G C 0.633 175.609 174.900 0.128 0.000 0.977 257 G CA 0.717 45.858 45.100 0.068 0.000 0.652 257 G HN 0.714 nan 8.290 nan 0.000 0.531 258 T N -2.691 111.988 114.554 0.209 0.000 2.955 258 T HA 0.594 4.944 4.350 -0.000 0.000 0.251 258 T C 0.509 175.501 174.700 0.487 0.000 1.002 258 T CA 0.952 63.257 62.100 0.342 0.000 0.970 258 T CB 0.285 69.378 68.868 0.375 0.000 1.091 258 T HN 1.488 nan 8.240 nan 0.000 0.495 259 F N -0.841 119.182 119.950 0.121 0.000 2.715 259 F HA 0.811 5.337 4.527 -0.000 0.000 0.318 259 F C 0.163 175.957 175.800 -0.010 0.000 1.141 259 F CA -1.868 56.114 58.000 -0.029 0.000 0.950 259 F CB 0.909 39.750 39.000 -0.266 0.000 1.374 259 F HN -0.131 nan 8.300 nan 0.000 0.477 260 L N 1.525 122.703 121.223 -0.076 0.000 2.116 260 L HA 0.422 4.762 4.340 -0.000 0.000 0.200 260 L C 0.398 177.157 176.870 -0.186 0.000 1.084 260 L CA 1.494 56.259 54.840 -0.125 0.000 0.766 260 L CB 0.239 42.333 42.059 0.059 0.000 0.930 260 L HN 1.075 nan 8.230 nan 0.000 0.453 261 C N -2.660 116.765 119.300 0.208 0.000 3.295 261 C HA 0.907 5.366 4.460 -0.000 0.000 0.341 261 C C -0.622 174.614 174.990 0.410 0.000 1.418 261 C CA -0.574 58.607 59.018 0.272 0.000 1.240 261 C CB 0.775 28.548 27.740 0.056 0.000 1.562 261 C HN 0.741 nan 8.230 nan 0.000 0.457 262 A N 1.162 124.035 122.820 0.088 0.000 2.601 262 A HA 0.936 5.256 4.320 -0.000 0.000 0.291 262 A C -1.404 176.134 177.584 -0.075 0.000 1.075 262 A CA -0.277 51.788 52.037 0.047 0.000 0.671 262 A CB 1.269 20.183 19.000 -0.144 0.000 1.277 262 A HN 1.785 nan 8.150 nan 0.000 0.417 263 N N -0.301 118.446 118.700 0.079 0.000 2.321 263 N HA 0.667 5.406 4.740 -0.000 0.000 0.290 263 N C -1.029 174.579 175.510 0.163 0.000 1.212 263 N CA -0.713 52.420 53.050 0.137 0.000 0.767 263 N CB 1.542 40.203 38.487 0.290 0.000 1.494 263 N HN 0.719 nan 8.380 nan 0.000 0.479 264 E N -0.820 119.486 120.200 0.176 0.000 2.277 264 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 264 E C -1.811 174.907 176.600 0.197 0.000 0.901 264 E CA -0.934 55.570 56.400 0.174 0.000 0.782 264 E CB 1.445 31.216 29.700 0.119 0.000 1.228 264 E HN 0.646 nan 8.360 nan 0.000 0.424 265 Y N 1.188 121.469 120.300 -0.031 0.000 2.326 265 Y HA 0.486 5.036 4.550 0.000 0.000 0.331 265 Y C -1.164 174.687 175.900 -0.081 0.000 0.962 265 Y CA -0.558 57.406 58.100 -0.227 0.000 1.167 265 Y CB 1.989 40.178 38.460 -0.452 0.000 1.148 265 Y HN 0.626 nan 8.280 nan 0.000 0.463 266 T N 5.224 119.531 114.554 -0.410 0.000 2.771 266 T HA 0.753 5.103 4.350 -0.000 0.000 0.281 266 T C -0.016 174.427 174.700 -0.428 0.000 0.982 266 T CA 0.221 62.167 62.100 -0.258 0.000 0.978 266 T CB 0.990 69.793 68.868 -0.108 0.000 0.930 266 T HN 1.143 nan 8.240 nan 0.000 0.447 267 G N 3.850 112.525 108.800 -0.209 0.000 2.278 267 G HA2 0.146 4.106 3.960 -0.000 0.000 0.265 267 G HA3 0.146 4.106 3.960 -0.000 0.000 0.265 267 G C -1.476 173.468 174.900 0.074 0.000 1.329 267 G CA -0.641 44.380 45.100 -0.131 0.000 1.017 267 G HN 0.877 nan 8.290 nan 0.000 0.472 268 N N -2.077 116.714 118.700 0.151 0.000 2.815 268 N HA 0.574 5.314 4.740 -0.000 0.000 0.315 268 N C 0.734 176.443 175.510 0.331 0.000 1.320 268 N CA -0.613 52.577 53.050 0.233 0.000 0.846 268 N CB 0.629 39.204 38.487 0.147 0.000 1.344 268 N HN 0.568 nan 8.380 nan 0.000 0.593 269 Y N -0.405 119.959 120.300 0.107 0.000 2.207 269 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 269 Y C 1.799 177.735 175.900 0.061 0.000 1.156 269 Y CA 1.966 60.084 58.100 0.030 0.000 1.182 269 Y CB -0.008 38.449 38.460 -0.005 0.000 0.979 269 Y HN 0.572 nan 8.280 nan 0.000 0.521 270 Q N -1.410 118.508 119.800 0.197 0.000 2.137 270 Q HA 0.051 4.390 4.340 -0.000 0.000 0.198 270 Q C 0.149 176.200 176.000 0.084 0.000 0.960 270 Q CA 1.152 57.027 55.803 0.120 0.000 0.847 270 Q CB 0.277 29.091 28.738 0.127 0.000 0.915 270 Q HN 0.318 nan 8.270 nan 0.000 0.448 271 C N -0.032 119.341 119.300 0.121 0.000 2.620 271 C HA 0.838 5.298 4.460 -0.000 0.000 0.356 271 C C -0.203 174.830 174.990 0.072 0.000 1.082 271 C CA 0.027 59.105 59.018 0.099 0.000 1.293 271 C CB 0.438 28.216 27.740 0.063 0.000 1.836 271 C HN 0.489 nan 8.230 nan 0.000 0.453 272 G N 3.366 112.188 108.800 0.037 0.000 2.606 272 G HA2 0.637 4.597 3.960 -0.000 0.000 0.300 272 G HA3 0.637 4.597 3.960 -0.000 0.000 0.300 272 G C -2.259 172.455 174.900 -0.310 0.000 1.360 272 G CA -0.441 44.449 45.100 -0.350 0.000 0.783 272 G HN 0.957 nan 8.290 nan 0.000 0.484 273 H N -1.322 117.326 119.070 -0.704 0.000 2.759 273 H HA 0.656 5.212 4.556 -0.000 0.000 0.354 273 H C -1.605 173.547 175.328 -0.294 0.000 1.074 273 H CA -0.520 55.344 56.048 -0.306 0.000 1.226 273 H CB 1.453 31.085 29.762 -0.216 0.000 1.648 273 H HN 0.414 nan 8.280 nan 0.000 0.529 274 Y N 2.176 122.303 120.300 -0.290 0.000 2.320 274 Y HA 0.418 4.968 4.550 -0.000 0.000 0.324 274 Y C 0.660 176.480 175.900 -0.134 0.000 1.190 274 Y CA 0.077 58.140 58.100 -0.060 0.000 1.215 274 Y CB 1.798 40.306 38.460 0.080 0.000 1.221 274 Y HN 0.710 nan 8.280 nan 0.000 0.486 275 T N -1.041 113.646 114.554 0.221 0.000 2.903 275 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 275 T C -1.525 173.297 174.700 0.203 0.000 1.093 275 T CA -0.898 61.316 62.100 0.190 0.000 1.002 275 T CB 1.474 70.448 68.868 0.175 0.000 1.127 275 T HN 0.679 nan 8.240 nan 0.000 0.488 276 H N 0.408 119.535 119.070 0.095 0.000 2.463 276 H HA 0.703 5.259 4.556 -0.000 0.000 0.332 276 H C -1.173 174.195 175.328 0.067 0.000 1.127 276 H CA -0.803 55.295 56.048 0.083 0.000 1.238 276 H CB 0.792 30.592 29.762 0.064 0.000 1.478 276 H HN 0.565 nan 8.280 nan 0.000 0.499 277 I N 3.402 123.778 120.570 -0.323 0.000 2.406 277 I HA 0.246 4.415 4.170 -0.000 0.000 0.290 277 I C -0.178 175.859 176.117 -0.133 0.000 0.999 277 I CA -0.176 61.050 61.300 -0.124 0.000 1.124 277 I CB 2.043 39.987 38.000 -0.093 0.000 1.289 277 I HN 0.593 nan 8.210 nan 0.000 0.441 278 T N 4.995 119.596 114.554 0.079 0.000 2.863 278 T HA 0.795 5.145 4.350 -0.000 0.000 0.285 278 T C -0.678 174.030 174.700 0.013 0.000 1.009 278 T CA -0.628 61.502 62.100 0.049 0.000 0.989 278 T CB 1.040 69.984 68.868 0.125 0.000 1.004 278 T HN 0.621 nan 8.240 nan 0.000 0.455 279 A N 5.052 127.736 122.820 -0.226 0.000 2.391 279 A HA 0.566 4.886 4.320 -0.000 0.000 0.316 279 A C 0.559 178.075 177.584 -0.114 0.000 1.381 279 A CA -0.350 51.535 52.037 -0.252 0.000 0.998 279 A CB 0.063 18.659 19.000 -0.673 0.000 1.147 279 A HN 0.869 nan 8.150 nan 0.000 0.545 280 K N 0.519 120.941 120.400 0.036 0.000 2.367 280 K HA 0.182 4.502 4.320 -0.000 0.000 0.260 280 K C 1.505 178.150 176.600 0.076 0.000 0.980 280 K CA -0.089 56.211 56.287 0.022 0.000 1.412 280 K CB 0.121 32.607 32.500 -0.024 0.000 2.934 280 K HN 0.733 nan 8.250 nan 0.000 0.985 281 E N 0.925 121.200 120.200 0.124 0.000 2.070 281 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 281 E C 0.662 177.330 176.600 0.113 0.000 1.004 281 E CA 1.568 58.033 56.400 0.108 0.000 0.805 281 E CB -0.086 29.683 29.700 0.115 0.000 0.744 281 E HN 0.304 nan 8.360 nan 0.000 0.451 282 T N -0.668 113.993 114.554 0.178 0.000 2.742 282 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 282 T C -0.784 174.016 174.700 0.167 0.000 1.025 282 T CA -0.795 61.367 62.100 0.102 0.000 1.020 282 T CB 0.907 69.778 68.868 0.006 0.000 1.317 282 T HN 0.108 nan 8.240 nan 0.000 0.538 283 L N 2.652 123.935 121.223 0.100 0.000 2.360 283 L HA 0.334 4.674 4.340 -0.000 0.000 0.276 283 L C -0.955 175.982 176.870 0.111 0.000 1.121 283 L CA -0.351 54.585 54.840 0.160 0.000 0.845 283 L CB 0.108 42.266 42.059 0.164 0.000 1.143 283 L HN 0.615 nan 8.230 nan 0.000 0.452 284 Y N 2.609 122.943 120.300 0.056 0.000 2.341 284 Y HA 0.403 4.953 4.550 -0.000 0.000 0.337 284 Y C 0.307 176.251 175.900 0.073 0.000 1.014 284 Y CA -0.714 57.425 58.100 0.065 0.000 1.111 284 Y CB 1.299 39.797 38.460 0.063 0.000 1.194 284 Y HN 0.459 nan 8.280 nan 0.000 0.462 285 R N 4.712 125.316 120.500 0.173 0.000 2.246 285 R HA 0.559 4.898 4.340 -0.000 0.000 0.332 285 R C -1.528 174.881 176.300 0.181 0.000 0.974 285 R CA -0.285 55.897 56.100 0.136 0.000 0.837 285 R CB 0.178 30.527 30.300 0.083 0.000 1.145 285 R HN 0.764 nan 8.270 nan 0.000 0.467 286 I N 3.923 124.622 120.570 0.216 0.000 2.312 286 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 286 I C -0.491 175.745 176.117 0.198 0.000 1.008 286 I CA -0.475 60.949 61.300 0.205 0.000 1.226 286 I CB 1.622 39.735 38.000 0.188 0.000 1.371 286 I HN 0.573 nan 8.210 nan 0.000 0.468 287 D N 6.033 126.556 120.400 0.204 0.000 2.434 287 D HA 0.433 5.073 4.640 -0.000 0.000 0.275 287 D C 0.732 177.181 176.300 0.248 0.000 1.172 287 D CA 0.270 54.419 54.000 0.249 0.000 0.916 287 D CB 0.710 41.668 40.800 0.263 0.000 1.041 287 D HN 0.760 nan 8.370 nan 0.000 0.501 288 G N 2.975 111.880 108.800 0.176 0.000 2.646 288 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.324 288 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.324 288 G C 1.300 176.205 174.900 0.008 0.000 1.195 288 G CA 1.008 46.166 45.100 0.097 0.000 0.976 288 G HN 1.080 nan 8.290 nan 0.000 0.546 289 A N -0.381 122.374 122.820 -0.108 0.000 2.067 289 A HA 0.292 4.612 4.320 -0.000 0.000 0.217 289 A C 1.131 178.552 177.584 -0.271 0.000 1.156 289 A CA 1.487 53.374 52.037 -0.250 0.000 0.683 289 A CB -0.297 18.458 19.000 -0.409 0.000 0.808 289 A HN 0.711 nan 8.150 nan 0.000 0.455 290 H N -1.211 117.900 119.070 0.068 0.000 2.482 290 H HA 0.559 5.115 4.556 -0.000 0.000 0.344 290 H C -1.055 174.322 175.328 0.081 0.000 1.151 290 H CA -0.482 55.604 56.048 0.063 0.000 1.300 290 H CB 1.582 31.375 29.762 0.053 0.000 1.494 290 H HN 0.246 nan 8.280 nan 0.000 0.542 291 L N 1.477 122.821 121.223 0.201 0.000 2.422 291 L HA 0.484 4.824 4.340 -0.000 0.000 0.264 291 L C -0.624 176.313 176.870 0.111 0.000 0.984 291 L CA -0.323 54.614 54.840 0.161 0.000 0.819 291 L CB 2.225 44.382 42.059 0.162 0.000 1.330 291 L HN 0.885 nan 8.230 nan 0.000 0.410 292 T N 0.564 115.164 114.554 0.077 0.000 2.932 292 T HA 0.674 5.024 4.350 -0.000 0.000 0.318 292 T C -1.059 173.605 174.700 -0.060 0.000 1.265 292 T CA -1.002 61.106 62.100 0.014 0.000 1.036 292 T CB 1.643 70.535 68.868 0.039 0.000 1.209 292 T HN 0.702 nan 8.240 nan 0.000 0.484 293 K N 2.521 122.846 120.400 -0.125 0.000 2.281 293 K HA 0.898 5.217 4.320 -0.000 0.000 0.242 293 K C -0.362 176.189 176.600 -0.081 0.000 0.971 293 K CA -1.061 55.097 56.287 -0.215 0.000 0.834 293 K CB 2.320 34.600 32.500 -0.367 0.000 1.181 293 K HN 0.905 nan 8.250 nan 0.000 0.435 294 M N -1.771 117.800 119.600 -0.049 0.000 2.790 294 M HA 0.238 4.718 4.480 -0.000 0.000 0.272 294 M C -0.569 175.753 176.300 0.037 0.000 1.168 294 M CA -0.720 54.590 55.300 0.017 0.000 0.829 294 M CB 1.798 34.445 32.600 0.078 0.000 1.675 294 M HN 0.559 nan 8.290 nan 0.000 0.505 295 S N -1.364 114.364 115.700 0.047 0.000 2.503 295 S HA 0.277 4.747 4.470 -0.000 0.000 0.217 295 S C 0.211 174.865 174.600 0.090 0.000 0.999 295 S CA 0.518 58.753 58.200 0.058 0.000 0.914 295 S CB 0.238 63.462 63.200 0.039 0.000 0.782 295 S HN 0.793 nan 8.310 nan 0.000 0.520 296 E N -0.818 119.445 120.200 0.105 0.000 2.380 296 E HA 0.496 4.846 4.350 -0.000 0.000 0.281 296 E C -2.314 174.387 176.600 0.169 0.000 0.999 296 E CA -0.879 55.598 56.400 0.128 0.000 0.800 296 E CB 1.482 31.225 29.700 0.072 0.000 1.228 296 E HN 0.245 nan 8.360 nan 0.000 0.436 297 Y N 2.886 123.213 120.300 0.044 0.000 2.421 297 Y HA 0.487 5.037 4.550 -0.000 0.000 0.339 297 Y C -1.733 174.174 175.900 0.011 0.000 0.996 297 Y CA -0.711 57.410 58.100 0.034 0.000 1.046 297 Y CB 1.582 40.077 38.460 0.058 0.000 1.226 297 Y HN 0.411 nan 8.280 nan 0.000 0.445 298 K N 4.956 125.064 120.400 -0.486 0.000 2.579 298 K HA 0.717 5.037 4.320 -0.000 0.000 0.250 298 K C -0.992 175.304 176.600 -0.506 0.000 0.952 298 K CA -0.359 55.742 56.287 -0.309 0.000 0.857 298 K CB 1.019 33.412 32.500 -0.178 0.000 1.123 298 K HN 1.013 nan 8.250 nan 0.000 0.433 299 G N 2.640 111.317 108.800 -0.204 0.000 2.561 299 G HA2 0.338 4.298 3.960 -0.000 0.000 0.310 299 G HA3 0.338 4.298 3.960 -0.000 0.000 0.310 299 G C -3.024 172.017 174.900 0.234 0.000 1.292 299 G CA -0.703 44.375 45.100 -0.035 0.000 0.811 299 G HN 0.311 nan 8.290 nan 0.000 0.482 300 P HA 0.351 nan 4.420 nan 0.000 0.225 300 P C 0.039 177.463 177.300 0.207 0.000 1.830 300 P CA -0.248 62.967 63.100 0.192 0.000 1.051 300 P CB 0.567 32.356 31.700 0.150 0.000 1.929 301 V N 1.702 121.744 119.914 0.214 0.000 2.811 301 V HA 0.096 4.216 4.120 -0.000 0.000 0.302 301 V C 1.802 177.929 176.094 0.055 0.000 1.063 301 V CA 0.826 63.201 62.300 0.126 0.000 1.088 301 V CB 0.917 32.809 31.823 0.114 0.000 0.982 301 V HN 0.332 nan 8.190 nan 0.000 0.485 302 T N 0.697 115.286 114.554 0.057 0.000 2.989 302 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 302 T C 0.090 174.787 174.700 -0.005 0.000 0.981 302 T CA 0.177 62.307 62.100 0.051 0.000 0.980 302 T CB 0.218 69.167 68.868 0.135 0.000 1.133 302 T HN 0.793 nan 8.240 nan 0.000 0.489 303 D N 1.299 121.693 120.400 -0.010 0.000 2.788 303 D HA 0.506 5.146 4.640 -0.000 0.000 0.247 303 D C -1.298 174.898 176.300 -0.174 0.000 1.236 303 D CA -0.167 53.769 54.000 -0.106 0.000 0.898 303 D CB 2.757 43.541 40.800 -0.027 0.000 1.401 303 D HN 0.081 nan 8.370 nan 0.000 0.549 304 V N 2.371 122.104 119.914 -0.301 0.000 2.656 304 V HA 0.496 4.616 4.120 -0.000 0.000 0.307 304 V C -0.683 175.159 176.094 -0.420 0.000 1.051 304 V CA -0.763 61.361 62.300 -0.293 0.000 0.893 304 V CB 1.637 33.254 31.823 -0.343 0.000 0.999 304 V HN 0.345 nan 8.190 nan 0.000 0.426 305 F N 3.412 123.271 119.950 -0.151 0.000 2.450 305 F HA 0.752 5.279 4.527 -0.000 0.000 0.332 305 F C -0.326 175.355 175.800 -0.199 0.000 1.093 305 F CA -0.611 57.367 58.000 -0.036 0.000 1.003 305 F CB 1.459 40.486 39.000 0.045 0.000 1.151 305 F HN 0.356 nan 8.300 nan 0.000 0.474 306 Y N 0.570 121.015 120.300 0.241 0.000 2.545 306 Y HA 0.414 4.964 4.550 -0.000 0.000 0.348 306 Y C -0.102 175.895 175.900 0.162 0.000 1.002 306 Y CA -1.417 56.782 58.100 0.164 0.000 1.039 306 Y CB 1.755 40.233 38.460 0.029 0.000 1.271 306 Y HN 0.374 nan 8.280 nan 0.000 0.467 307 K N 1.513 122.107 120.400 0.324 0.000 2.154 307 K HA 0.401 4.721 4.320 -0.000 0.000 0.264 307 K C -0.915 175.825 176.600 0.233 0.000 1.008 307 K CA -0.175 56.260 56.287 0.246 0.000 0.937 307 K CB 1.448 34.053 32.500 0.176 0.000 1.002 307 K HN 0.824 nan 8.250 nan 0.000 0.469 308 E N 0.058 120.375 120.200 0.194 0.000 2.407 308 E HA 0.216 4.566 4.350 -0.000 0.000 0.279 308 E C -0.659 176.024 176.600 0.137 0.000 1.012 308 E CA -0.421 56.083 56.400 0.173 0.000 0.800 308 E CB 1.445 31.227 29.700 0.136 0.000 1.276 308 E HN 0.630 nan 8.360 nan 0.000 0.452 309 T N -0.923 113.711 114.554 0.133 0.000 3.409 309 T HA 0.403 4.753 4.350 -0.000 0.000 0.242 309 T C 0.143 174.902 174.700 0.097 0.000 1.000 309 T CA 0.378 62.539 62.100 0.101 0.000 1.180 309 T CB 0.019 68.940 68.868 0.089 0.000 1.210 309 T HN 0.490 nan 8.240 nan 0.000 0.373 310 S N -0.085 115.685 115.700 0.117 0.000 2.566 310 S HA 0.623 5.093 4.470 -0.000 0.000 0.273 310 S C -2.287 172.411 174.600 0.163 0.000 1.157 310 S CA -0.792 57.474 58.200 0.110 0.000 0.938 310 S CB 1.512 64.748 63.200 0.061 0.000 1.087 310 S HN 0.585 nan 8.310 nan 0.000 0.474 311 Y N 2.867 123.185 120.300 0.030 0.000 2.457 311 Y HA 0.679 5.229 4.550 -0.000 0.000 0.343 311 Y C -0.605 175.296 175.900 0.003 0.000 0.994 311 Y CA -0.232 57.876 58.100 0.013 0.000 1.031 311 Y CB 2.196 40.662 38.460 0.011 0.000 1.246 311 Y HN 0.730 nan 8.280 nan 0.000 0.449 312 T N 4.267 118.368 114.554 -0.754 0.000 2.912 312 T HA 0.343 4.693 4.350 -0.000 0.000 0.299 312 T C -1.024 173.192 174.700 -0.808 0.000 1.052 312 T CA -0.444 61.320 62.100 -0.559 0.000 0.996 312 T CB 1.383 70.111 68.868 -0.234 0.000 1.070 312 T HN 0.820 nan 8.240 nan 0.000 0.465 313 T N 3.029 117.322 114.554 -0.436 0.000 2.910 313 T HA 0.465 4.815 4.350 -0.000 0.000 0.293 313 T C 0.183 174.791 174.700 -0.154 0.000 1.015 313 T CA -0.056 61.896 62.100 -0.246 0.000 1.094 313 T CB 0.321 69.232 68.868 0.071 0.000 0.968 313 T HN 0.751 nan 8.240 nan 0.000 0.521 314 T N 5.570 120.053 114.554 -0.119 0.000 2.897 314 T HA 0.625 4.975 4.350 -0.000 0.000 0.294 314 T C 0.243 174.904 174.700 -0.065 0.000 1.004 314 T CA -0.134 61.919 62.100 -0.079 0.000 1.106 314 T CB 0.049 68.876 68.868 -0.068 0.000 0.949 314 T HN 0.794 nan 8.240 nan 0.000 0.520 315 I N 0.000 120.536 120.570 -0.056 0.000 2.984 315 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 315 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 315 I CB 0.000 37.907 38.000 -0.155 0.000 1.214 315 I HN 0.000 nan 8.210 nan 0.000 0.494