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 1npy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MINKDTQLCM SLSGRPSNFG TTFHNYLYDK LGLNFIYKAF TTQDIEHAIK DATA SEQUENCE GVRALGIRGC AVSMPFKETC MPFLDEIHPS AQAIESVNTI VNDNGFLRAY DATA SEQUENCE NTDYIAIVKL IEKYHLNKNA KVIVHGSGGM AKAVVAAFKN SGFEKLKIYA DATA SEQUENCE RNVKTGQYLA ALYGYAYINS LENQQADILV NVTSIGMKGG KEEMDLAFPK DATA SEQUENCE AFIDNASVAF DVVAMPVETP FIRYAQARGK QTISGAAVIV LQAVEQFELY DATA SEQUENCE THQRPSDELI AEAAAFARTK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 I N 3.189 123.769 120.570 0.018 0.000 2.710 2 I HA 0.162 4.331 4.170 -0.001 0.000 0.286 2 I C 0.429 176.545 176.117 -0.003 0.000 1.181 2 I CA 0.304 61.609 61.300 0.008 0.000 1.430 2 I CB 0.317 38.325 38.000 0.013 0.000 1.367 2 I HN 0.834 nan 8.210 nan 0.000 0.577 3 N N 4.199 122.890 118.700 -0.015 0.000 2.831 3 N HA 0.299 5.039 4.740 -0.001 0.000 0.276 3 N C 0.107 175.596 175.510 -0.034 0.000 1.416 3 N CA -1.104 51.934 53.050 -0.020 0.000 0.799 3 N CB 0.629 39.105 38.487 -0.017 0.000 1.554 3 N HN 0.497 nan 8.380 nan 0.000 0.541 4 K N -1.476 118.904 120.400 -0.033 0.000 2.280 4 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 4 K C -0.356 176.209 176.600 -0.059 0.000 1.047 4 K CA 1.260 57.522 56.287 -0.041 0.000 0.942 4 K CB -0.165 32.316 32.500 -0.033 0.000 0.739 4 K HN 0.430 nan 8.250 nan 0.000 0.457 5 D N 1.286 121.649 120.400 -0.062 0.000 2.350 5 D HA 0.005 4.645 4.640 -0.001 0.000 0.213 5 D C -0.142 176.079 176.300 -0.132 0.000 1.031 5 D CA 0.388 54.338 54.000 -0.083 0.000 0.861 5 D CB 0.243 41.007 40.800 -0.061 0.000 0.926 5 D HN 0.130 nan 8.370 nan 0.000 0.520 6 T N 1.901 116.380 114.554 -0.125 0.000 2.902 6 T HA 0.054 4.404 4.350 -0.001 0.000 0.301 6 T C 0.565 175.095 174.700 -0.282 0.000 1.012 6 T CA 0.155 62.148 62.100 -0.178 0.000 1.151 6 T CB 0.998 69.804 68.868 -0.103 0.000 0.946 6 T HN 0.012 nan 8.240 nan 0.000 0.542 7 Q N 1.475 120.957 119.800 -0.531 0.000 2.235 7 Q HA 0.496 4.835 4.340 -0.001 0.000 0.250 7 Q C -0.612 175.108 176.000 -0.467 0.000 0.909 7 Q CA -0.855 54.566 55.803 -0.637 0.000 0.910 7 Q CB 1.318 29.343 28.738 -1.188 0.000 1.223 7 Q HN 0.429 nan 8.270 nan 0.000 0.432 8 L N 1.946 122.998 121.223 -0.285 0.000 2.295 8 L HA 0.424 4.764 4.340 -0.001 0.000 0.285 8 L C -1.298 175.479 176.870 -0.155 0.000 1.035 8 L CA -0.095 54.660 54.840 -0.143 0.000 0.806 8 L CB 1.081 43.085 42.059 -0.093 0.000 1.214 8 L HN 0.732 nan 8.230 nan 0.000 0.426 9 C N 5.746 125.010 119.300 -0.061 0.000 2.595 9 C HA 0.918 5.378 4.460 -0.001 0.000 0.338 9 C C 0.144 174.814 174.990 -0.533 0.000 1.219 9 C CA -0.682 58.209 59.018 -0.212 0.000 1.811 9 C CB 1.375 29.177 27.740 0.104 0.000 2.313 9 C HN 1.006 nan 8.230 nan 0.000 0.499 10 M N 0.759 119.908 119.600 -0.751 0.000 3.147 10 M HA 0.680 5.160 4.480 -0.001 0.000 0.276 10 M C -1.073 174.990 176.300 -0.394 0.000 1.211 10 M CA -0.320 54.559 55.300 -0.701 0.000 0.820 10 M CB 1.716 34.230 32.600 -0.143 0.000 1.621 10 M HN 0.611 nan 8.290 nan 0.000 0.507 11 S N 0.259 115.925 115.700 -0.056 0.000 2.595 11 S HA 0.890 5.360 4.470 -0.001 0.000 0.281 11 S C -1.403 173.315 174.600 0.196 0.000 1.117 11 S CA -0.830 57.462 58.200 0.152 0.000 0.873 11 S CB 2.161 65.544 63.200 0.304 0.000 1.108 11 S HN 0.803 nan 8.310 nan 0.000 0.477 12 L N 2.268 123.611 121.223 0.200 0.000 2.381 12 L HA 0.805 5.145 4.340 -0.001 0.000 0.274 12 L C -0.554 176.550 176.870 0.390 0.000 0.988 12 L CA -0.263 54.710 54.840 0.223 0.000 0.824 12 L CB 2.119 44.207 42.059 0.048 0.000 1.263 12 L HN 1.105 nan 8.230 nan 0.000 0.410 13 S N 0.318 116.288 115.700 0.451 0.000 2.567 13 S HA 0.426 4.895 4.470 -0.001 0.000 0.270 13 S C 0.419 175.206 174.600 0.312 0.000 1.152 13 S CA -0.187 58.239 58.200 0.377 0.000 0.835 13 S CB 1.366 64.695 63.200 0.215 0.000 1.115 13 S HN 0.650 nan 8.310 nan 0.000 0.459 14 G N 0.397 109.214 108.800 0.029 0.000 2.422 14 G HA2 0.086 4.046 3.960 -0.001 0.000 0.218 14 G HA3 0.086 4.046 3.960 -0.001 0.000 0.218 14 G C 0.355 175.286 174.900 0.051 0.000 1.140 14 G CA 0.400 45.496 45.100 -0.006 0.000 0.775 14 G HN 0.574 nan 8.290 nan 0.000 0.545 15 R N 0.537 121.068 120.500 0.051 0.000 2.629 15 R HA 0.308 4.647 4.340 -0.001 0.000 0.275 15 R C -2.852 173.494 176.300 0.077 0.000 1.719 15 R CA -1.869 54.263 56.100 0.053 0.000 1.472 15 R CB 0.841 31.156 30.300 0.024 0.000 1.237 15 R HN 0.116 nan 8.270 nan 0.000 0.589 16 P HA 0.075 nan 4.420 nan 0.000 0.267 16 P C -0.037 177.324 177.300 0.101 0.000 1.200 16 P CA 0.119 63.289 63.100 0.117 0.000 0.772 16 P CB 0.771 32.537 31.700 0.110 0.000 0.855 17 S N 0.682 116.458 115.700 0.126 0.000 2.709 17 S HA 0.406 4.876 4.470 -0.001 0.000 0.302 17 S C 0.553 175.243 174.600 0.151 0.000 1.127 17 S CA -0.714 57.559 58.200 0.122 0.000 0.905 17 S CB 1.275 64.546 63.200 0.118 0.000 1.151 17 S HN 0.230 nan 8.310 nan 0.000 0.510 18 N N -0.367 118.416 118.700 0.139 0.000 2.422 18 N HA 0.147 4.886 4.740 -0.001 0.000 0.181 18 N C 0.945 176.547 175.510 0.154 0.000 1.080 18 N CA 0.127 53.256 53.050 0.132 0.000 0.893 18 N CB -0.506 38.032 38.487 0.084 0.000 0.973 18 N HN 0.646 nan 8.380 nan 0.000 0.456 19 F N 1.708 121.695 119.950 0.062 0.000 2.069 19 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 19 F C 2.214 178.070 175.800 0.094 0.000 1.113 19 F CA 1.877 59.904 58.000 0.046 0.000 1.214 19 F CB -0.626 38.369 39.000 -0.009 0.000 0.978 19 F HN 0.006 nan 8.300 nan 0.000 0.474 20 G N -1.109 107.794 108.800 0.172 0.000 2.418 20 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 20 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 20 G C 1.635 176.492 174.900 -0.072 0.000 1.158 20 G CA 1.315 46.473 45.100 0.096 0.000 0.771 20 G HN 0.403 nan 8.290 nan 0.000 0.545 21 T N 1.017 115.623 114.554 0.087 0.000 2.684 21 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 21 T C 2.664 177.419 174.700 0.092 0.000 1.036 21 T CA 1.895 64.110 62.100 0.192 0.000 1.148 21 T CB -0.532 68.496 68.868 0.267 0.000 0.863 21 T HN 0.314 nan 8.240 nan 0.000 0.436 22 T N 1.678 116.258 114.554 0.045 0.000 2.777 22 T HA -0.015 4.334 4.350 -0.001 0.000 0.266 22 T C 1.544 176.258 174.700 0.022 0.000 1.040 22 T CA 0.905 63.048 62.100 0.073 0.000 1.141 22 T CB -0.524 68.370 68.868 0.043 0.000 0.868 22 T HN 0.319 nan 8.240 nan 0.000 0.444 23 F N 1.750 121.480 119.950 -0.366 0.000 2.046 23 F HA -0.193 4.333 4.527 -0.001 0.000 0.297 23 F C 2.369 177.929 175.800 -0.399 0.000 1.123 23 F CA 1.725 59.428 58.000 -0.494 0.000 1.199 23 F CB -0.571 37.900 39.000 -0.881 0.000 0.972 23 F HN 0.230 nan 8.300 nan 0.000 0.474 24 H N -0.539 118.287 119.070 -0.407 0.000 2.353 24 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 24 H C 1.973 176.830 175.328 -0.784 0.000 1.090 24 H CA 2.171 57.854 56.048 -0.609 0.000 1.327 24 H CB -0.607 28.790 29.762 -0.608 0.000 1.383 24 H HN 0.373 nan 8.280 nan 0.000 0.508 25 N N -0.740 117.833 118.700 -0.212 0.000 2.188 25 N HA -0.183 4.557 4.740 -0.001 0.000 0.184 25 N C 1.400 176.877 175.510 -0.055 0.000 1.018 25 N CA 0.772 53.820 53.050 -0.004 0.000 0.858 25 N CB -0.120 38.472 38.487 0.176 0.000 0.989 25 N HN 0.303 nan 8.380 nan 0.000 0.426 26 Y N 1.550 121.703 120.300 -0.245 0.000 2.145 26 Y HA -0.145 4.405 4.550 -0.001 0.000 0.286 26 Y C 1.848 177.536 175.900 -0.354 0.000 1.145 26 Y CA 1.373 59.282 58.100 -0.318 0.000 1.148 26 Y CB -0.178 38.055 38.460 -0.378 0.000 0.981 26 Y HN 0.007 nan 8.280 nan 0.000 0.507 27 L N -1.286 119.730 121.223 -0.344 0.000 2.046 27 L HA -0.273 4.067 4.340 -0.001 0.000 0.208 27 L C 2.212 179.006 176.870 -0.127 0.000 1.077 27 L CA 1.264 55.839 54.840 -0.442 0.000 0.747 27 L CB -0.880 40.575 42.059 -1.006 0.000 0.896 27 L HN 0.254 nan 8.230 nan 0.000 0.432 28 Y N -0.031 120.301 120.300 0.054 0.000 2.181 28 Y HA -0.284 4.266 4.550 -0.001 0.000 0.288 28 Y C 2.403 178.297 175.900 -0.010 0.000 1.146 28 Y CA 1.207 59.365 58.100 0.098 0.000 1.164 28 Y CB -0.983 37.577 38.460 0.166 0.000 0.982 28 Y HN 0.292 nan 8.280 nan 0.000 0.515 29 D N -0.103 120.326 120.400 0.049 0.000 2.097 29 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 29 D C 1.907 178.118 176.300 -0.150 0.000 0.989 29 D CA 1.445 55.397 54.000 -0.079 0.000 0.827 29 D CB 0.136 40.817 40.800 -0.198 0.000 0.966 29 D HN -0.033 nan 8.370 nan 0.000 0.456 30 K N -0.199 120.044 120.400 -0.262 0.000 2.217 30 K HA 0.028 4.348 4.320 -0.001 0.000 0.202 30 K C 1.897 178.428 176.600 -0.114 0.000 1.051 30 K CA 0.427 56.569 56.287 -0.242 0.000 0.952 30 K CB -0.052 32.247 32.500 -0.335 0.000 0.736 30 K HN 0.358 nan 8.250 nan 0.000 0.453 31 L N -0.058 121.134 121.223 -0.052 0.000 2.592 31 L HA 0.138 4.477 4.340 -0.001 0.000 0.227 31 L C 0.775 177.668 176.870 0.039 0.000 1.127 31 L CA 0.169 55.016 54.840 0.012 0.000 0.884 31 L CB -0.184 41.921 42.059 0.075 0.000 1.065 31 L HN 0.267 nan 8.230 nan 0.000 0.457 32 G N 1.176 109.996 108.800 0.033 0.000 2.273 32 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.280 32 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.280 32 G C -0.191 174.755 174.900 0.075 0.000 1.047 32 G CA -0.123 45.003 45.100 0.043 0.000 0.869 32 G HN 0.094 nan 8.290 nan 0.000 0.502 33 L N 0.346 121.638 121.223 0.115 0.000 2.292 33 L HA 0.434 4.774 4.340 -0.001 0.000 0.284 33 L C 0.621 177.591 176.870 0.168 0.000 1.065 33 L CA -1.229 53.689 54.840 0.129 0.000 0.806 33 L CB 1.416 43.499 42.059 0.040 0.000 1.175 33 L HN 0.239 nan 8.230 nan 0.000 0.431 34 N N 3.193 122.019 118.700 0.210 0.000 3.124 34 N HA 0.236 4.976 4.740 -0.001 0.000 0.284 34 N C -1.484 174.048 175.510 0.038 0.000 1.209 34 N CA 0.199 53.309 53.050 0.099 0.000 1.149 34 N CB -0.513 37.992 38.487 0.030 0.000 1.434 34 N HN 0.220 nan 8.380 nan 0.000 0.529 35 F N 0.863 120.618 119.950 -0.325 0.000 2.599 35 F HA 0.540 5.066 4.527 -0.001 0.000 0.311 35 F C 0.157 175.719 175.800 -0.397 0.000 1.076 35 F CA -1.138 56.509 58.000 -0.588 0.000 0.937 35 F CB 1.348 39.477 39.000 -1.453 0.000 1.282 35 F HN 0.042 nan 8.300 nan 0.000 0.460 36 I N -0.434 120.150 120.570 0.023 0.000 2.934 36 I HA 0.653 4.823 4.170 -0.001 0.000 0.306 36 I C -2.115 174.303 176.117 0.500 0.000 1.110 36 I CA -1.094 60.398 61.300 0.320 0.000 1.019 36 I CB 2.801 40.912 38.000 0.184 0.000 1.227 36 I HN 0.592 nan 8.210 nan 0.000 0.434 37 Y N 2.994 123.562 120.300 0.446 0.000 2.425 37 Y HA 0.653 5.203 4.550 -0.001 0.000 0.344 37 Y C -0.867 175.157 175.900 0.206 0.000 0.969 37 Y CA -0.549 57.755 58.100 0.340 0.000 1.052 37 Y CB 1.784 40.450 38.460 0.343 0.000 1.215 37 Y HN 0.711 nan 8.280 nan 0.000 0.451 38 K N 3.771 124.220 120.400 0.081 0.000 2.527 38 K HA 0.787 5.107 4.320 -0.001 0.000 0.260 38 K C -1.707 174.873 176.600 -0.034 0.000 0.937 38 K CA -0.851 55.467 56.287 0.053 0.000 0.826 38 K CB 1.696 34.120 32.500 -0.126 0.000 1.359 38 K HN 0.746 nan 8.250 nan 0.000 0.434 39 A N 3.317 126.157 122.820 0.033 0.000 2.363 39 A HA 0.613 4.932 4.320 -0.001 0.000 0.270 39 A C -1.099 176.412 177.584 -0.120 0.000 1.121 39 A CA -0.115 51.970 52.037 0.081 0.000 0.800 39 A CB -0.139 18.958 19.000 0.161 0.000 1.052 39 A HN 0.532 nan 8.150 nan 0.000 0.493 40 F N 0.022 119.996 119.950 0.040 0.000 2.611 40 F HA 0.627 5.154 4.527 0.000 0.000 0.324 40 F C 0.955 176.796 175.800 0.067 0.000 1.061 40 F CA -0.195 57.824 58.000 0.030 0.000 0.954 40 F CB 2.675 41.665 39.000 -0.017 0.000 1.301 40 F HN 0.692 nan 8.300 nan 0.000 0.482 41 T N -2.220 112.491 114.554 0.262 0.000 2.940 41 T HA 0.773 5.122 4.350 -0.001 0.000 0.288 41 T C -0.720 174.077 174.700 0.162 0.000 1.045 41 T CA -0.744 61.490 62.100 0.223 0.000 1.018 41 T CB 1.950 70.926 68.868 0.181 0.000 1.151 41 T HN 0.707 nan 8.240 nan 0.000 0.529 42 T N -0.140 114.500 114.554 0.143 0.000 2.942 42 T HA 0.310 4.660 4.350 -0.001 0.000 0.327 42 T C -0.598 174.173 174.700 0.119 0.000 1.360 42 T CA -0.617 61.506 62.100 0.038 0.000 1.055 42 T CB 1.856 70.628 68.868 -0.161 0.000 1.261 42 T HN 0.599 nan 8.240 nan 0.000 0.485 43 Q N 1.695 121.541 119.800 0.077 0.000 2.280 43 Q HA 0.196 4.535 4.340 -0.001 0.000 0.201 43 Q C -0.527 175.513 176.000 0.067 0.000 0.890 43 Q CA 0.130 55.994 55.803 0.102 0.000 0.947 43 Q CB 0.538 29.322 28.738 0.077 0.000 1.081 43 Q HN 0.565 nan 8.270 nan 0.000 0.502 44 D N 0.383 120.779 120.400 -0.006 0.000 2.668 44 D HA 0.071 4.710 4.640 -0.001 0.000 0.247 44 D C 0.367 176.585 176.300 -0.137 0.000 1.268 44 D CA -0.301 53.687 54.000 -0.020 0.000 0.842 44 D CB 0.176 40.996 40.800 0.033 0.000 1.399 44 D HN -0.088 nan 8.370 nan 0.000 0.530 45 I N 1.978 122.439 120.570 -0.181 0.000 2.248 45 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 45 I C 1.981 177.904 176.117 -0.323 0.000 1.107 45 I CA 1.749 62.871 61.300 -0.297 0.000 1.373 45 I CB -0.067 37.825 38.000 -0.181 0.000 1.055 45 I HN 0.538 nan 8.210 nan 0.000 0.418 46 E N -0.451 119.479 120.200 -0.451 0.000 2.049 46 E HA -0.296 4.054 4.350 -0.001 0.000 0.198 46 E C 2.021 178.144 176.600 -0.794 0.000 1.007 46 E CA 1.742 57.493 56.400 -1.082 0.000 0.809 46 E CB -0.302 28.715 29.700 -1.137 0.000 0.749 46 E HN 0.634 nan 8.360 nan 0.000 0.450 47 H N -0.807 118.038 119.070 -0.376 0.000 2.535 47 H HA 0.121 4.677 4.556 0.000 0.000 0.273 47 H C 1.893 177.073 175.328 -0.246 0.000 0.983 47 H CA 0.790 56.672 56.048 -0.277 0.000 1.238 47 H CB 0.173 29.818 29.762 -0.195 0.000 1.412 47 H HN 0.302 nan 8.280 nan 0.000 0.562 48 A N 1.615 124.336 122.820 -0.166 0.000 1.858 48 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 48 A C 2.336 179.794 177.584 -0.209 0.000 1.190 48 A CA 1.055 52.969 52.037 -0.205 0.000 0.617 48 A CB -0.398 18.443 19.000 -0.264 0.000 0.827 48 A HN 0.140 nan 8.150 nan 0.000 0.443 49 I N 0.094 120.533 120.570 -0.219 0.000 2.226 49 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 49 I C 2.144 178.176 176.117 -0.141 0.000 1.100 49 I CA 1.606 62.814 61.300 -0.153 0.000 1.374 49 I CB -1.304 36.651 38.000 -0.075 0.000 1.057 49 I HN 0.371 nan 8.210 nan 0.000 0.413 50 K N 0.664 120.952 120.400 -0.187 0.000 2.211 50 K HA -0.071 4.248 4.320 -0.001 0.000 0.203 50 K C 2.172 178.714 176.600 -0.097 0.000 1.050 50 K CA 1.180 57.390 56.287 -0.130 0.000 0.945 50 K CB -0.398 32.010 32.500 -0.153 0.000 0.732 50 K HN 0.418 nan 8.250 nan 0.000 0.451 51 G N 1.128 109.860 108.800 -0.114 0.000 2.402 51 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 51 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 51 G C 1.580 176.394 174.900 -0.143 0.000 1.162 51 G CA 0.506 45.533 45.100 -0.123 0.000 0.777 51 G HN 0.069 nan 8.290 nan 0.000 0.539 52 V N 0.736 120.553 119.914 -0.161 0.000 2.282 52 V HA -0.234 3.885 4.120 -0.001 0.000 0.249 52 V C 2.798 178.823 176.094 -0.114 0.000 1.057 52 V CA 2.373 64.577 62.300 -0.161 0.000 1.032 52 V CB -0.497 31.232 31.823 -0.157 0.000 0.645 52 V HN 0.419 nan 8.190 nan 0.000 0.447 53 R N 0.063 120.512 120.500 -0.085 0.000 2.061 53 R HA -0.131 4.209 4.340 -0.001 0.000 0.230 53 R C 2.326 178.596 176.300 -0.051 0.000 1.140 53 R CA 1.700 57.768 56.100 -0.053 0.000 0.940 53 R CB -0.518 29.762 30.300 -0.033 0.000 0.839 53 R HN 0.464 nan 8.270 nan 0.000 0.429 54 A N 0.830 123.616 122.820 -0.056 0.000 1.972 54 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 54 A C 2.075 179.623 177.584 -0.059 0.000 1.169 54 A CA 1.081 53.089 52.037 -0.049 0.000 0.635 54 A CB -0.339 18.633 19.000 -0.046 0.000 0.810 54 A HN 0.374 nan 8.150 nan 0.000 0.446 55 L N -1.305 119.869 121.223 -0.082 0.000 2.558 55 L HA 0.181 4.521 4.340 -0.001 0.000 0.225 55 L C 1.592 178.408 176.870 -0.090 0.000 1.128 55 L CA 0.475 55.262 54.840 -0.089 0.000 0.868 55 L CB -0.226 41.764 42.059 -0.116 0.000 1.006 55 L HN 0.558 nan 8.230 nan 0.000 0.454 56 G N 1.268 110.017 108.800 -0.084 0.000 2.198 56 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.257 56 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.257 56 G C 0.201 175.031 174.900 -0.116 0.000 1.042 56 G CA -0.203 44.847 45.100 -0.083 0.000 0.791 56 G HN 0.297 nan 8.290 nan 0.000 0.502 57 I N -0.230 120.258 120.570 -0.137 0.000 2.533 57 I HA 0.144 4.314 4.170 -0.001 0.000 0.284 57 I C 1.766 177.780 176.117 -0.172 0.000 1.109 57 I CA -0.437 60.758 61.300 -0.175 0.000 1.412 57 I CB 1.000 38.875 38.000 -0.208 0.000 1.396 57 I HN 0.192 nan 8.210 nan 0.000 0.543 58 R N 5.319 125.698 120.500 -0.202 0.000 2.073 58 R HA 0.099 4.438 4.340 -0.001 0.000 0.229 58 R C 0.419 176.569 176.300 -0.250 0.000 1.120 58 R CA 1.013 57.010 56.100 -0.173 0.000 0.967 58 R CB -0.105 30.103 30.300 -0.153 0.000 0.862 58 R HN 0.776 nan 8.270 nan 0.000 0.436 59 G N -1.852 106.663 108.800 -0.475 0.000 2.719 59 G HA2 0.467 4.427 3.960 -0.001 0.000 0.298 59 G HA3 0.467 4.427 3.960 -0.001 0.000 0.298 59 G C -1.781 172.752 174.900 -0.612 0.000 1.411 59 G CA -0.358 44.177 45.100 -0.941 0.000 0.991 59 G HN 0.213 nan 8.290 nan 0.000 0.509 60 C N 2.307 121.453 119.300 -0.257 0.000 2.620 60 C HA 0.783 5.242 4.460 -0.001 0.000 0.356 60 C C 0.614 175.700 174.990 0.159 0.000 1.082 60 C CA -0.075 58.905 59.018 -0.064 0.000 1.293 60 C CB -0.245 27.447 27.740 -0.080 0.000 1.836 60 C HN 1.203 nan 8.230 nan 0.000 0.453 61 A N 4.515 127.485 122.820 0.250 0.000 2.351 61 A HA 0.720 5.040 4.320 -0.001 0.000 0.257 61 A C -0.518 177.206 177.584 0.233 0.000 1.087 61 A CA -0.140 52.080 52.037 0.305 0.000 0.798 61 A CB 0.522 19.750 19.000 0.381 0.000 1.033 61 A HN 1.166 nan 8.150 nan 0.000 0.488 62 V N 1.647 121.701 119.914 0.234 0.000 2.569 62 V HA 0.551 4.670 4.120 -0.001 0.000 0.301 62 V C 0.040 176.269 176.094 0.226 0.000 1.044 62 V CA -0.412 62.030 62.300 0.236 0.000 0.874 62 V CB 1.473 33.425 31.823 0.214 0.000 1.002 62 V HN 0.959 nan 8.190 nan 0.000 0.424 63 S N 3.769 119.614 115.700 0.243 0.000 2.751 63 S HA 0.690 5.159 4.470 -0.001 0.000 0.310 63 S C -0.169 174.475 174.600 0.074 0.000 1.128 63 S CA -0.871 57.422 58.200 0.155 0.000 0.931 63 S CB 1.581 64.865 63.200 0.140 0.000 1.177 63 S HN 0.635 nan 8.310 nan 0.000 0.530 64 M N 3.235 122.826 119.600 -0.014 0.000 2.246 64 M HA 0.113 4.592 4.480 -0.001 0.000 0.327 64 M C -1.945 174.128 176.300 -0.379 0.000 1.090 64 M CA -0.672 54.545 55.300 -0.138 0.000 1.087 64 M CB -0.478 32.066 32.600 -0.094 0.000 1.587 64 M HN 0.297 nan 8.290 nan 0.000 0.444 65 P HA 0.217 nan 4.420 nan 0.000 0.240 65 P C -0.368 176.699 177.300 -0.389 0.000 1.854 65 P CA 0.152 62.966 63.100 -0.477 0.000 1.081 65 P CB -0.261 31.193 31.700 -0.410 0.000 1.646 66 F N -0.457 119.528 119.950 0.060 0.000 2.706 66 F HA 0.362 4.889 4.527 -0.001 0.000 0.313 66 F C 1.859 177.700 175.800 0.068 0.000 1.096 66 F CA -0.243 57.797 58.000 0.067 0.000 1.219 66 F CB 0.013 39.056 39.000 0.073 0.000 1.051 66 F HN -0.138 nan 8.300 nan 0.000 0.568 67 K N 0.462 120.973 120.400 0.185 0.000 2.211 67 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 67 K C 1.299 177.968 176.600 0.115 0.000 1.050 67 K CA 1.429 57.805 56.287 0.149 0.000 0.945 67 K CB 0.045 32.612 32.500 0.112 0.000 0.732 67 K HN 0.173 nan 8.250 nan 0.000 0.451 68 E N -0.755 119.505 120.200 0.100 0.000 2.201 68 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 68 E C 1.838 178.477 176.600 0.065 0.000 0.957 68 E CA 1.245 57.684 56.400 0.067 0.000 0.858 68 E CB 0.010 29.739 29.700 0.049 0.000 0.816 68 E HN 0.311 nan 8.360 nan 0.000 0.475 69 T N -1.063 113.563 114.554 0.120 0.000 3.035 69 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 69 T C 2.177 176.983 174.700 0.177 0.000 1.109 69 T CA 0.906 63.088 62.100 0.138 0.000 1.119 69 T CB -0.920 68.074 68.868 0.210 0.000 0.900 69 T HN 0.412 nan 8.240 nan 0.000 0.503 70 C N 0.880 120.291 119.300 0.186 0.000 2.448 70 C HA 0.278 4.737 4.460 -0.001 0.000 0.280 70 C C 2.561 177.605 174.990 0.091 0.000 1.398 70 C CA -0.249 58.895 59.018 0.210 0.000 1.774 70 C CB -1.560 26.276 27.740 0.159 0.000 1.888 70 C HN 0.480 nan 8.230 nan 0.000 0.519 71 M N 1.625 121.210 119.600 -0.026 0.000 2.159 71 M HA -0.012 4.468 4.480 -0.001 0.000 0.263 71 M C -0.484 175.670 176.300 -0.243 0.000 1.063 71 M CA 1.876 57.118 55.300 -0.097 0.000 1.110 71 M CB -1.541 31.018 32.600 -0.068 0.000 1.374 71 M HN 0.216 nan 8.290 nan 0.000 0.411 72 P HA -0.114 nan 4.420 nan 0.000 0.223 72 P C 0.592 177.493 177.300 -0.665 0.000 1.144 72 P CA 1.186 63.882 63.100 -0.673 0.000 0.783 72 P CB -0.132 30.995 31.700 -0.956 0.000 0.771 73 F N -1.997 117.918 119.950 -0.058 0.000 2.664 73 F HA 0.233 4.761 4.527 0.001 0.000 0.303 73 F C 1.007 176.758 175.800 -0.081 0.000 1.092 73 F CA -0.376 57.580 58.000 -0.073 0.000 1.305 73 F CB -0.584 38.365 39.000 -0.086 0.000 1.054 73 F HN -0.215 nan 8.300 nan 0.000 0.565 74 L N 0.015 121.235 121.223 -0.006 0.000 2.352 74 L HA 0.352 4.691 4.340 -0.001 0.000 0.269 74 L C 0.874 177.667 176.870 -0.129 0.000 1.034 74 L CA -0.582 54.221 54.840 -0.061 0.000 0.806 74 L CB 1.163 43.182 42.059 -0.066 0.000 1.244 74 L HN -0.088 nan 8.230 nan 0.000 0.447 75 D N 0.126 120.379 120.400 -0.246 0.000 2.262 75 D HA -0.015 4.625 4.640 -0.001 0.000 0.212 75 D C 0.219 176.324 176.300 -0.325 0.000 0.964 75 D CA 1.092 54.884 54.000 -0.346 0.000 0.875 75 D CB 0.835 41.200 40.800 -0.726 0.000 0.996 75 D HN 0.519 nan 8.370 nan 0.000 0.497 76 E N 0.657 120.654 120.200 -0.339 0.000 2.361 76 E HA 0.292 4.642 4.350 -0.001 0.000 0.270 76 E C -1.288 175.252 176.600 -0.099 0.000 0.911 76 E CA -0.327 55.968 56.400 -0.175 0.000 0.818 76 E CB 1.188 30.833 29.700 -0.090 0.000 1.332 76 E HN -0.096 nan 8.360 nan 0.000 0.402 77 I N 4.699 125.202 120.570 -0.112 0.000 2.325 77 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 77 I C 0.620 176.650 176.117 -0.145 0.000 1.019 77 I CA -0.448 60.793 61.300 -0.099 0.000 1.302 77 I CB 0.680 38.629 38.000 -0.086 0.000 1.401 77 I HN 0.440 nan 8.210 nan 0.000 0.485 78 H N 6.937 125.851 119.070 -0.260 0.000 2.508 78 H HA 0.162 4.719 4.556 0.003 0.000 0.358 78 H C -1.543 173.735 175.328 -0.084 0.000 1.212 78 H CA -1.501 54.431 56.048 -0.193 0.000 1.356 78 H CB 1.160 30.707 29.762 -0.358 0.000 1.525 78 H HN 0.323 nan 8.280 nan 0.000 0.578 79 P HA -0.184 nan 4.420 nan 0.000 0.218 79 P C 1.519 178.793 177.300 -0.044 0.000 1.148 79 P CA 1.840 64.943 63.100 0.006 0.000 0.822 79 P CB 0.179 31.914 31.700 0.057 0.000 0.784 80 S N -0.736 114.993 115.700 0.048 0.000 2.382 80 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 80 S C 2.062 176.574 174.600 -0.146 0.000 1.027 80 S CA 1.248 59.419 58.200 -0.050 0.000 0.991 80 S CB -1.333 62.053 63.200 0.309 0.000 0.823 80 S HN 0.126 nan 8.310 nan 0.000 0.469 81 A N 1.409 124.218 122.820 -0.017 0.000 1.935 81 A HA 0.096 4.416 4.320 -0.001 0.000 0.214 81 A C 2.291 179.843 177.584 -0.053 0.000 1.178 81 A CA 0.840 52.870 52.037 -0.011 0.000 0.640 81 A CB -0.628 18.385 19.000 0.022 0.000 0.825 81 A HN 0.563 nan 8.150 nan 0.000 0.447 82 Q N -0.358 119.400 119.800 -0.069 0.000 2.170 82 Q HA -0.118 4.221 4.340 -0.001 0.000 0.203 82 Q C 2.271 178.225 176.000 -0.076 0.000 0.976 82 Q CA 1.251 57.015 55.803 -0.065 0.000 0.858 82 Q CB -0.374 28.326 28.738 -0.065 0.000 0.907 82 Q HN 0.686 nan 8.270 nan 0.000 0.433 83 A N 1.140 123.862 122.820 -0.162 0.000 2.019 83 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 83 A C 1.833 179.412 177.584 -0.008 0.000 1.164 83 A CA 1.295 53.232 52.037 -0.167 0.000 0.644 83 A CB -0.391 18.288 19.000 -0.535 0.000 0.805 83 A HN 0.545 nan 8.150 nan 0.000 0.449 84 I N -6.194 114.361 120.570 -0.026 0.000 4.102 84 I HA 0.289 4.459 4.170 -0.001 0.000 0.325 84 I C -0.494 175.668 176.117 0.076 0.000 1.471 84 I CA -0.188 61.169 61.300 0.096 0.000 1.133 84 I CB 0.363 38.416 38.000 0.089 0.000 1.184 84 I HN -0.083 nan 8.210 nan 0.000 0.451 85 E N 1.864 122.083 120.200 0.031 0.000 2.199 85 E HA -0.236 4.113 4.350 -0.001 0.000 0.208 85 E C -0.143 176.482 176.600 0.041 0.000 1.310 85 E CA 1.060 57.476 56.400 0.026 0.000 0.709 85 E CB -1.404 28.314 29.700 0.029 0.000 1.127 85 E HN 0.650 nan 8.360 nan 0.000 0.354 86 S N -0.758 114.968 115.700 0.044 0.000 2.562 86 S HA 0.485 4.954 4.470 -0.001 0.000 0.274 86 S C -0.845 173.799 174.600 0.074 0.000 1.160 86 S CA -0.629 57.610 58.200 0.064 0.000 0.933 86 S CB 1.703 64.951 63.200 0.080 0.000 1.100 86 S HN 0.030 nan 8.310 nan 0.000 0.468 87 V N 5.586 125.552 119.914 0.086 0.000 2.435 87 V HA 0.502 4.621 4.120 -0.001 0.000 0.290 87 V C 0.544 176.723 176.094 0.142 0.000 1.030 87 V CA -0.626 61.738 62.300 0.108 0.000 0.881 87 V CB 1.681 33.556 31.823 0.087 0.000 0.983 87 V HN 0.936 nan 8.190 nan 0.000 0.445 88 N N 1.790 120.592 118.700 0.170 0.000 2.159 88 N HA 0.098 4.838 4.740 -0.001 0.000 0.217 88 N C -0.171 175.476 175.510 0.228 0.000 1.223 88 N CA -0.205 52.958 53.050 0.189 0.000 0.896 88 N CB 1.345 39.937 38.487 0.175 0.000 1.064 88 N HN 0.531 nan 8.380 nan 0.000 0.518 89 T N 1.311 116.016 114.554 0.250 0.000 3.071 89 T HA 0.505 4.855 4.350 -0.001 0.000 0.311 89 T C -0.752 174.143 174.700 0.325 0.000 1.042 89 T CA -0.441 61.851 62.100 0.319 0.000 1.028 89 T CB 1.667 70.730 68.868 0.324 0.000 1.068 89 T HN 0.044 nan 8.240 nan 0.000 0.451 90 I N 2.488 123.237 120.570 0.298 0.000 2.509 90 I HA 0.637 4.807 4.170 -0.001 0.000 0.293 90 I C -0.722 175.543 176.117 0.247 0.000 1.020 90 I CA -1.180 60.250 61.300 0.217 0.000 1.088 90 I CB 2.143 40.202 38.000 0.099 0.000 1.267 90 I HN 0.278 nan 8.210 nan 0.000 0.430 91 V N 4.621 124.684 119.914 0.249 0.000 2.407 91 V HA 0.342 4.461 4.120 -0.001 0.000 0.291 91 V C -0.368 175.809 176.094 0.137 0.000 1.018 91 V CA -0.720 61.718 62.300 0.230 0.000 0.842 91 V CB 1.684 33.703 31.823 0.327 0.000 0.996 91 V HN 0.672 nan 8.190 nan 0.000 0.426 92 N N 3.247 121.988 118.700 0.069 0.000 2.426 92 N HA 0.196 4.935 4.740 -0.001 0.000 0.257 92 N C -0.897 174.672 175.510 0.097 0.000 1.002 92 N CA -0.237 52.847 53.050 0.057 0.000 0.942 92 N CB 1.352 39.834 38.487 -0.008 0.000 1.112 92 N HN 0.700 nan 8.380 nan 0.000 0.499 93 D N 3.083 123.580 120.400 0.162 0.000 2.485 93 D HA 0.161 4.800 4.640 -0.001 0.000 0.229 93 D C -0.074 176.317 176.300 0.153 0.000 1.101 93 D CA -0.206 53.899 54.000 0.176 0.000 0.906 93 D CB -0.458 40.490 40.800 0.247 0.000 1.019 93 D HN 0.605 nan 8.370 nan 0.000 0.516 94 N N 3.346 122.101 118.700 0.091 0.000 2.716 94 N HA -0.254 4.486 4.740 -0.001 0.000 0.250 94 N C 0.938 176.499 175.510 0.085 0.000 1.033 94 N CA 1.884 54.973 53.050 0.066 0.000 0.727 94 N CB -1.063 37.455 38.487 0.051 0.000 0.950 94 N HN 0.768 nan 8.380 nan 0.000 0.541 95 G N -1.728 107.127 108.800 0.091 0.000 2.213 95 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.226 95 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.226 95 G C -0.035 174.959 174.900 0.157 0.000 0.992 95 G CA 0.048 45.204 45.100 0.094 0.000 0.632 95 G HN 0.561 nan 8.290 nan 0.000 0.511 96 F N 2.967 122.934 119.950 0.029 0.000 2.371 96 F HA 0.689 5.213 4.527 -0.006 0.000 0.363 96 F C 0.410 176.243 175.800 0.055 0.000 1.122 96 F CA -1.123 56.903 58.000 0.042 0.000 1.129 96 F CB 0.515 39.545 39.000 0.051 0.000 1.173 96 F HN 0.013 nan 8.300 nan 0.000 0.489 97 L N 7.666 128.724 121.223 -0.274 0.000 2.261 97 L HA 0.448 4.787 4.340 -0.001 0.000 0.289 97 L C 0.131 176.828 176.870 -0.289 0.000 1.059 97 L CA -0.451 54.283 54.840 -0.176 0.000 0.816 97 L CB 0.643 42.635 42.059 -0.112 0.000 1.191 97 L HN 0.545 nan 8.230 nan 0.000 0.431 98 R N 2.520 122.951 120.500 -0.114 0.000 2.457 98 R HA 0.778 5.118 4.340 -0.001 0.000 0.284 98 R C -0.434 175.803 176.300 -0.106 0.000 1.024 98 R CA -0.500 55.537 56.100 -0.104 0.000 1.025 98 R CB 1.835 32.144 30.300 0.015 0.000 1.063 98 R HN 0.681 nan 8.270 nan 0.000 0.493 99 A N 2.634 125.288 122.820 -0.278 0.000 2.414 99 A HA 0.702 5.021 4.320 -0.001 0.000 0.306 99 A C -1.584 175.751 177.584 -0.416 0.000 1.054 99 A CA -0.573 51.358 52.037 -0.177 0.000 0.724 99 A CB 0.995 19.957 19.000 -0.063 0.000 1.267 99 A HN 0.682 nan 8.150 nan 0.000 0.418 100 Y N 0.320 120.680 120.300 0.101 0.000 2.638 100 Y HA 0.565 5.116 4.550 0.002 0.000 0.339 100 Y C 0.147 176.117 175.900 0.117 0.000 1.084 100 Y CA -1.021 57.146 58.100 0.111 0.000 1.068 100 Y CB 1.914 40.425 38.460 0.086 0.000 1.294 100 Y HN 0.633 nan 8.280 nan 0.000 0.480 101 N N 0.567 119.447 118.700 0.300 0.000 2.573 101 N HA 0.112 4.852 4.740 -0.001 0.000 0.262 101 N C 0.072 175.740 175.510 0.264 0.000 1.029 101 N CA -0.045 53.151 53.050 0.244 0.000 0.882 101 N CB 1.422 40.019 38.487 0.183 0.000 1.204 101 N HN 0.882 nan 8.380 nan 0.000 0.519 102 T N -0.714 113.965 114.554 0.210 0.000 3.113 102 T HA 0.020 4.369 4.350 -0.001 0.000 0.256 102 T C 0.879 175.657 174.700 0.129 0.000 1.131 102 T CA 0.566 62.759 62.100 0.154 0.000 1.074 102 T CB 0.293 69.222 68.868 0.103 0.000 0.944 102 T HN 0.219 nan 8.240 nan 0.000 0.516 103 D N 0.850 121.337 120.400 0.145 0.000 2.097 103 D HA -0.080 4.560 4.640 -0.001 0.000 0.197 103 D C 1.598 177.969 176.300 0.118 0.000 0.984 103 D CA 1.168 55.236 54.000 0.114 0.000 0.826 103 D CB -0.522 40.343 40.800 0.110 0.000 0.973 103 D HN 0.502 nan 8.370 nan 0.000 0.460 104 Y N 1.631 121.964 120.300 0.055 0.000 2.114 104 Y HA -0.220 4.331 4.550 0.001 0.000 0.282 104 Y C 2.271 178.195 175.900 0.039 0.000 1.165 104 Y CA 1.476 59.602 58.100 0.043 0.000 1.148 104 Y CB -0.432 38.065 38.460 0.061 0.000 0.972 104 Y HN -0.102 nan 8.280 nan 0.000 0.504 105 I N 0.155 120.779 120.570 0.090 0.000 2.226 105 I HA -0.323 3.847 4.170 -0.001 0.000 0.245 105 I C 2.679 178.746 176.117 -0.084 0.000 1.100 105 I CA 1.201 62.494 61.300 -0.012 0.000 1.374 105 I CB -0.732 37.333 38.000 0.108 0.000 1.057 105 I HN 0.378 nan 8.210 nan 0.000 0.413 106 A N 1.013 123.814 122.820 -0.032 0.000 1.933 106 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 106 A C 2.234 179.782 177.584 -0.060 0.000 1.175 106 A CA 1.324 53.344 52.037 -0.029 0.000 0.628 106 A CB -0.510 18.496 19.000 0.009 0.000 0.814 106 A HN 0.298 nan 8.150 nan 0.000 0.444 107 I N -0.143 120.374 120.570 -0.089 0.000 2.252 107 I HA -0.148 4.021 4.170 -0.001 0.000 0.245 107 I C 2.520 178.496 176.117 -0.235 0.000 1.102 107 I CA 1.043 62.286 61.300 -0.096 0.000 1.385 107 I CB -1.393 36.547 38.000 -0.101 0.000 1.064 107 I HN 0.128 nan 8.210 nan 0.000 0.414 108 V N 1.306 121.012 119.914 -0.347 0.000 2.332 108 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 108 V C 2.537 178.516 176.094 -0.193 0.000 1.055 108 V CA 1.772 63.874 62.300 -0.330 0.000 1.038 108 V CB -0.767 30.824 31.823 -0.388 0.000 0.651 108 V HN 0.406 nan 8.190 nan 0.000 0.450 109 K N -0.419 119.893 120.400 -0.147 0.000 2.097 109 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 109 K C 2.088 178.625 176.600 -0.105 0.000 1.049 109 K CA 1.249 57.475 56.287 -0.101 0.000 0.933 109 K CB -0.248 32.210 32.500 -0.071 0.000 0.717 109 K HN 0.376 nan 8.250 nan 0.000 0.442 110 L N 0.661 121.825 121.223 -0.099 0.000 2.109 110 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 110 L C 2.256 179.086 176.870 -0.066 0.000 1.086 110 L CA 0.768 55.571 54.840 -0.061 0.000 0.760 110 L CB -0.278 41.719 42.059 -0.105 0.000 0.910 110 L HN 0.141 nan 8.230 nan 0.000 0.437 111 I N -0.042 120.433 120.570 -0.157 0.000 2.208 111 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 111 I C 2.618 178.706 176.117 -0.048 0.000 1.097 111 I CA 1.303 62.514 61.300 -0.148 0.000 1.363 111 I CB -0.116 37.692 38.000 -0.321 0.000 1.051 111 I HN 0.283 nan 8.210 nan 0.000 0.413 112 E N 1.510 121.660 120.200 -0.083 0.000 2.072 112 E HA -0.249 4.101 4.350 -0.001 0.000 0.190 112 E C 2.123 178.533 176.600 -0.317 0.000 0.982 112 E CA 1.490 57.834 56.400 -0.093 0.000 0.803 112 E CB -0.155 29.511 29.700 -0.056 0.000 0.755 112 E HN 0.249 nan 8.360 nan 0.000 0.453 113 K N -0.914 119.292 120.400 -0.323 0.000 2.057 113 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 113 K C 1.300 177.412 176.600 -0.814 0.000 1.049 113 K CA 1.413 57.377 56.287 -0.539 0.000 0.931 113 K CB -0.262 31.984 32.500 -0.422 0.000 0.714 113 K HN 0.236 nan 8.250 nan 0.000 0.440 114 Y N 0.499 120.581 120.300 -0.363 0.000 2.529 114 Y HA 0.038 4.588 4.550 -0.001 0.000 0.290 114 Y C -0.189 175.643 175.900 -0.113 0.000 1.177 114 Y CA 0.353 58.313 58.100 -0.235 0.000 1.305 114 Y CB -0.064 38.281 38.460 -0.192 0.000 1.047 114 Y HN 0.173 nan 8.280 nan 0.000 0.522 115 H N -0.553 118.557 119.070 0.065 0.000 2.626 115 H HA -0.192 4.363 4.556 -0.001 0.000 0.317 115 H C 0.013 175.420 175.328 0.130 0.000 1.140 115 H CA 0.404 56.495 56.048 0.071 0.000 1.134 115 H CB -1.851 27.927 29.762 0.027 0.000 1.486 115 H HN 0.315 nan 8.280 nan 0.000 0.417 116 L N 0.721 122.103 121.223 0.266 0.000 2.456 116 L HA 0.032 4.372 4.340 -0.001 0.000 0.272 116 L C 1.360 178.452 176.870 0.369 0.000 1.189 116 L CA 0.475 55.524 54.840 0.348 0.000 0.846 116 L CB 0.402 42.719 42.059 0.431 0.000 1.111 116 L HN 0.345 nan 8.230 nan 0.000 0.475 117 N N 2.446 121.305 118.700 0.265 0.000 2.408 117 N HA 0.037 4.776 4.740 -0.001 0.000 0.257 117 N C 1.103 176.461 175.510 -0.253 0.000 1.064 117 N CA -0.540 52.540 53.050 0.049 0.000 0.952 117 N CB 0.749 39.265 38.487 0.049 0.000 1.093 117 N HN 0.624 nan 8.380 nan 0.000 0.490 118 K N 3.182 123.197 120.400 -0.642 0.000 2.442 118 K HA -0.103 4.216 4.320 -0.001 0.000 0.198 118 K C 0.110 176.325 176.600 -0.642 0.000 1.044 118 K CA 0.998 56.458 56.287 -1.378 0.000 0.948 118 K CB 0.052 32.051 32.500 -0.834 0.000 0.762 118 K HN 0.520 nan 8.250 nan 0.000 0.472 119 N N 1.093 119.618 118.700 -0.291 0.000 2.412 119 N HA 0.045 4.785 4.740 -0.001 0.000 0.184 119 N C 0.235 175.719 175.510 -0.044 0.000 1.101 119 N CA 0.478 53.455 53.050 -0.122 0.000 0.881 119 N CB 0.361 38.806 38.487 -0.070 0.000 0.969 119 N HN 0.315 nan 8.380 nan 0.000 0.459 120 A N 1.126 123.940 122.820 -0.009 0.000 2.351 120 A HA 0.221 4.540 4.320 -0.001 0.000 0.257 120 A C 0.327 177.972 177.584 0.101 0.000 1.087 120 A CA -0.304 51.778 52.037 0.074 0.000 0.798 120 A CB 0.568 19.654 19.000 0.143 0.000 1.033 120 A HN 0.054 nan 8.150 nan 0.000 0.488 121 K N 0.935 121.369 120.400 0.056 0.000 2.339 121 K HA 0.394 4.714 4.320 -0.001 0.000 0.286 121 K C -0.960 175.633 176.600 -0.011 0.000 1.050 121 K CA -0.088 56.215 56.287 0.025 0.000 0.956 121 K CB 0.862 33.367 32.500 0.009 0.000 0.990 121 K HN 0.390 nan 8.250 nan 0.000 0.475 122 V N 5.363 125.227 119.914 -0.082 0.000 2.513 122 V HA 0.441 4.561 4.120 -0.001 0.000 0.299 122 V C -0.045 175.921 176.094 -0.212 0.000 1.035 122 V CA -0.840 61.324 62.300 -0.226 0.000 0.889 122 V CB 1.492 33.002 31.823 -0.522 0.000 0.988 122 V HN 0.616 nan 8.190 nan 0.000 0.440 123 I N 4.136 124.607 120.570 -0.165 0.000 2.436 123 I HA 0.455 4.625 4.170 -0.001 0.000 0.289 123 I C -0.711 175.421 176.117 0.024 0.000 1.010 123 I CA -0.805 60.457 61.300 -0.065 0.000 1.098 123 I CB 2.185 40.200 38.000 0.026 0.000 1.266 123 I HN 0.270 nan 8.210 nan 0.000 0.434 124 V N 5.630 125.552 119.914 0.014 0.000 2.394 124 V HA 0.219 4.339 4.120 -0.001 0.000 0.282 124 V C -0.113 176.085 176.094 0.173 0.000 1.031 124 V CA -0.501 61.837 62.300 0.065 0.000 0.881 124 V CB 1.238 33.037 31.823 -0.041 0.000 0.982 124 V HN 0.648 nan 8.190 nan 0.000 0.451 125 H N 3.951 123.047 119.070 0.043 0.000 2.640 125 H HA 0.630 5.186 4.556 -0.001 0.000 0.297 125 H C 0.337 175.531 175.328 -0.223 0.000 1.073 125 H CA 0.380 56.303 56.048 -0.208 0.000 1.305 125 H CB 0.785 30.187 29.762 -0.599 0.000 1.404 125 H HN 0.987 nan 8.280 nan 0.000 0.459 126 G N 2.032 110.828 108.800 -0.006 0.000 2.406 126 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.680 126 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.680 126 G C -0.006 174.887 174.900 -0.012 0.000 1.338 126 G CA -0.142 44.902 45.100 -0.094 0.000 0.941 126 G HN 0.746 nan 8.290 nan 0.000 0.633 127 S N -0.936 114.756 115.700 -0.013 0.000 2.817 127 S HA 0.655 5.125 4.470 -0.001 0.000 0.262 127 S C 0.912 175.529 174.600 0.028 0.000 1.051 127 S CA 0.967 59.187 58.200 0.034 0.000 1.185 127 S CB 0.720 63.949 63.200 0.049 0.000 1.152 127 S HN 2.240 nan 8.310 nan 0.000 0.653 128 G N -0.442 108.355 108.800 -0.005 0.000 3.022 128 G HA2 0.665 4.624 3.960 -0.001 0.000 0.284 128 G HA3 0.665 4.624 3.960 -0.001 0.000 0.284 128 G C 0.634 175.523 174.900 -0.018 0.000 1.375 128 G CA -0.114 44.983 45.100 -0.005 0.000 0.902 128 G HN 1.106 nan 8.290 nan 0.000 0.538 129 G N -0.000 108.791 108.800 -0.015 0.000 2.665 129 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.326 129 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.326 129 G C 1.325 176.225 174.900 0.000 0.000 1.231 129 G CA 1.627 46.718 45.100 -0.015 0.000 0.992 129 G HN 1.218 nan 8.290 nan 0.000 0.549 130 M N 2.598 122.188 119.600 -0.016 0.000 2.659 130 M HA 0.508 4.987 4.480 -0.001 0.000 0.243 130 M C 2.464 178.759 176.300 -0.009 0.000 1.111 130 M CA 1.762 57.055 55.300 -0.010 0.000 1.070 130 M CB -0.405 32.171 32.600 -0.040 0.000 1.525 130 M HN 0.844 nan 8.290 nan 0.000 0.517 131 A N -0.088 122.729 122.820 -0.004 0.000 1.902 131 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 131 A C 2.194 179.795 177.584 0.028 0.000 1.181 131 A CA 1.837 53.876 52.037 0.003 0.000 0.623 131 A CB -0.527 18.481 19.000 0.014 0.000 0.818 131 A HN 0.523 nan 8.150 nan 0.000 0.443 132 K N -0.465 119.970 120.400 0.057 0.000 2.057 132 K HA -0.048 4.272 4.320 -0.001 0.000 0.206 132 K C 2.223 178.844 176.600 0.035 0.000 1.050 132 K CA 1.062 57.394 56.287 0.074 0.000 0.935 132 K CB -0.330 32.257 32.500 0.145 0.000 0.715 132 K HN 0.363 nan 8.250 nan 0.000 0.439 133 A N 0.757 123.624 122.820 0.078 0.000 1.892 133 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 133 A C 2.248 179.882 177.584 0.083 0.000 1.188 133 A CA 1.938 54.054 52.037 0.132 0.000 0.631 133 A CB -0.838 18.239 19.000 0.128 0.000 0.822 133 A HN 0.182 nan 8.150 nan 0.000 0.447 134 V N -0.549 119.382 119.914 0.028 0.000 2.295 134 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 134 V C 2.596 178.769 176.094 0.131 0.000 1.049 134 V CA 2.037 64.363 62.300 0.043 0.000 1.024 134 V CB -0.750 31.072 31.823 -0.003 0.000 0.648 134 V HN 0.386 nan 8.190 nan 0.000 0.447 135 V N 0.219 120.158 119.914 0.040 0.000 2.343 135 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 135 V C 2.683 178.719 176.094 -0.096 0.000 1.051 135 V CA 2.050 64.362 62.300 0.019 0.000 1.036 135 V CB -1.118 30.683 31.823 -0.036 0.000 0.654 135 V HN 0.564 nan 8.190 nan 0.000 0.451 136 A N -0.087 122.524 122.820 -0.348 0.000 1.902 136 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 136 A C 2.422 180.100 177.584 0.157 0.000 1.181 136 A CA 2.018 53.886 52.037 -0.280 0.000 0.623 136 A CB -0.752 18.159 19.000 -0.148 0.000 0.818 136 A HN 0.565 nan 8.150 nan 0.000 0.443 137 A N -1.149 121.733 122.820 0.103 0.000 1.902 137 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 137 A C 1.958 179.460 177.584 -0.137 0.000 1.181 137 A CA 1.523 53.468 52.037 -0.153 0.000 0.623 137 A CB -0.736 18.036 19.000 -0.380 0.000 0.818 137 A HN 0.453 nan 8.150 nan 0.000 0.443 138 F N -0.015 119.893 119.950 -0.071 0.000 2.146 138 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 138 F C 2.303 178.225 175.800 0.203 0.000 1.096 138 F CA 1.931 59.850 58.000 -0.134 0.000 1.275 138 F CB -0.176 38.642 39.000 -0.303 0.000 1.008 138 F HN 0.161 nan 8.300 nan 0.000 0.480 139 K N 0.651 121.305 120.400 0.423 0.000 2.026 139 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 139 K C 1.481 178.256 176.600 0.291 0.000 1.048 139 K CA 1.676 58.197 56.287 0.390 0.000 0.929 139 K CB -0.371 32.254 32.500 0.208 0.000 0.713 139 K HN 0.036 nan 8.250 nan 0.000 0.439 140 N N -0.056 118.792 118.700 0.247 0.000 2.515 140 N HA -0.020 4.720 4.740 -0.001 0.000 0.185 140 N C 0.494 176.124 175.510 0.199 0.000 1.109 140 N CA 0.568 53.752 53.050 0.224 0.000 0.903 140 N CB 0.289 38.941 38.487 0.276 0.000 0.969 140 N HN 0.075 nan 8.380 nan 0.000 0.450 141 S N -0.609 115.228 115.700 0.230 0.000 2.605 141 S HA 0.253 4.722 4.470 -0.001 0.000 0.217 141 S C 1.358 176.166 174.600 0.347 0.000 0.958 141 S CA 0.318 58.676 58.200 0.264 0.000 0.919 141 S CB 0.224 63.576 63.200 0.254 0.000 0.780 141 S HN 0.542 nan 8.310 nan 0.000 0.507 142 G N 1.147 110.138 108.800 0.318 0.000 2.141 142 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.242 142 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.242 142 G C -0.045 174.987 174.900 0.219 0.000 0.982 142 G CA -0.548 44.682 45.100 0.217 0.000 0.662 142 G HN 0.490 nan 8.290 nan 0.000 0.527 143 F N 0.820 120.915 119.950 0.242 0.000 2.438 143 F HA 0.483 5.009 4.527 -0.001 0.000 0.356 143 F C 1.385 177.378 175.800 0.323 0.000 1.099 143 F CA -0.399 57.761 58.000 0.266 0.000 1.185 143 F CB 1.064 40.264 39.000 0.334 0.000 1.115 143 F HN -0.067 nan 8.300 nan 0.000 0.526 144 E N 1.923 122.335 120.200 0.352 0.000 2.511 144 E HA 0.055 4.404 4.350 -0.001 0.000 0.209 144 E C -0.069 176.736 176.600 0.341 0.000 0.986 144 E CA 0.258 56.879 56.400 0.369 0.000 0.974 144 E CB 0.396 30.215 29.700 0.199 0.000 1.030 144 E HN 0.549 nan 8.360 nan 0.000 0.490 145 K N 1.208 121.743 120.400 0.225 0.000 2.385 145 K HA 0.377 4.697 4.320 -0.001 0.000 0.229 145 K C -0.447 176.142 176.600 -0.019 0.000 1.089 145 K CA -0.153 56.200 56.287 0.111 0.000 1.060 145 K CB 0.884 33.430 32.500 0.077 0.000 1.698 145 K HN -0.093 nan 8.250 nan 0.000 0.469 146 L N 1.588 122.699 121.223 -0.186 0.000 2.436 146 L HA 0.436 4.776 4.340 -0.001 0.000 0.268 146 L C -1.462 175.198 176.870 -0.349 0.000 0.974 146 L CA -0.630 53.908 54.840 -0.503 0.000 0.826 146 L CB 1.568 42.907 42.059 -1.201 0.000 1.291 146 L HN 0.269 nan 8.230 nan 0.000 0.406 147 K N 5.367 125.640 120.400 -0.212 0.000 2.270 147 K HA 0.577 4.897 4.320 -0.001 0.000 0.255 147 K C -1.234 175.330 176.600 -0.059 0.000 0.936 147 K CA -0.618 55.615 56.287 -0.091 0.000 0.809 147 K CB 2.589 35.049 32.500 -0.066 0.000 1.131 147 K HN 0.454 nan 8.250 nan 0.000 0.427 148 I N 2.918 123.506 120.570 0.030 0.000 2.331 148 I HA 0.158 4.328 4.170 -0.001 0.000 0.292 148 I C -0.879 175.288 176.117 0.084 0.000 0.998 148 I CA -0.750 60.611 61.300 0.101 0.000 1.267 148 I CB 0.499 38.624 38.000 0.209 0.000 1.386 148 I HN 0.484 nan 8.210 nan 0.000 0.476 149 Y N 7.426 127.670 120.300 -0.094 0.000 2.328 149 Y HA 0.825 5.374 4.550 -0.001 0.000 0.336 149 Y C -0.669 175.200 175.900 -0.052 0.000 0.960 149 Y CA -1.405 56.562 58.100 -0.222 0.000 1.134 149 Y CB 1.191 39.448 38.460 -0.339 0.000 1.166 149 Y HN 0.635 nan 8.280 nan 0.000 0.464 150 A N 6.528 129.250 122.820 -0.164 0.000 2.605 150 A HA 0.464 4.783 4.320 -0.001 0.000 0.294 150 A C 0.236 177.794 177.584 -0.045 0.000 1.062 150 A CA -0.752 51.215 52.037 -0.115 0.000 0.682 150 A CB 1.332 20.388 19.000 0.094 0.000 1.278 150 A HN 0.854 nan 8.150 nan 0.000 0.410 151 R N 0.615 121.063 120.500 -0.086 0.000 2.080 151 R HA -0.125 4.214 4.340 -0.001 0.000 0.236 151 R C 0.425 176.742 176.300 0.029 0.000 1.137 151 R CA 1.604 57.685 56.100 -0.032 0.000 0.943 151 R CB -0.060 30.204 30.300 -0.060 0.000 0.846 151 R HN 0.726 nan 8.270 nan 0.000 0.431 152 N N 1.043 119.753 118.700 0.015 0.000 2.421 152 N HA -0.026 4.714 4.740 -0.001 0.000 0.260 152 N C 0.807 176.303 175.510 -0.022 0.000 1.173 152 N CA 0.094 53.143 53.050 -0.002 0.000 0.960 152 N CB 1.234 39.712 38.487 -0.016 0.000 1.273 152 N HN -0.007 nan 8.380 nan 0.000 0.497 153 V N 3.837 123.730 119.914 -0.035 0.000 2.343 153 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 153 V C 2.288 178.201 176.094 -0.301 0.000 1.051 153 V CA 1.610 63.803 62.300 -0.177 0.000 1.036 153 V CB -0.375 31.414 31.823 -0.057 0.000 0.654 153 V HN 0.551 nan 8.190 nan 0.000 0.451 154 K N 0.123 120.434 120.400 -0.148 0.000 2.062 154 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 154 K C 2.131 178.680 176.600 -0.084 0.000 1.051 154 K CA 1.925 58.141 56.287 -0.119 0.000 0.941 154 K CB -0.651 31.802 32.500 -0.078 0.000 0.719 154 K HN 0.452 nan 8.250 nan 0.000 0.440 155 T N -0.597 113.924 114.554 -0.055 0.000 2.812 155 T HA -0.015 4.335 4.350 -0.001 0.000 0.264 155 T C 1.707 176.429 174.700 0.037 0.000 1.042 155 T CA 1.267 63.385 62.100 0.029 0.000 1.140 155 T CB -0.548 68.336 68.868 0.027 0.000 0.870 155 T HN 0.475 nan 8.240 nan 0.000 0.445 156 G N 1.008 109.770 108.800 -0.062 0.000 2.418 156 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 156 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 156 G C 1.507 176.324 174.900 -0.137 0.000 1.158 156 G CA 0.572 45.652 45.100 -0.034 0.000 0.771 156 G HN 0.466 nan 8.290 nan 0.000 0.545 157 Q N -1.104 118.440 119.800 -0.426 0.000 2.084 157 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 157 Q C 2.256 178.258 176.000 0.004 0.000 0.978 157 Q CA 1.365 57.021 55.803 -0.245 0.000 0.844 157 Q CB -0.273 28.297 28.738 -0.280 0.000 0.898 157 Q HN 0.640 nan 8.270 nan 0.000 0.426 158 Y N 0.927 121.179 120.300 -0.080 0.000 2.200 158 Y HA -0.210 4.339 4.550 -0.002 0.000 0.290 158 Y C 1.920 177.831 175.900 0.018 0.000 1.137 158 Y CA 0.890 58.970 58.100 -0.033 0.000 1.163 158 Y CB -0.249 38.188 38.460 -0.039 0.000 0.988 158 Y HN 0.078 nan 8.280 nan 0.000 0.518 159 L N 0.691 121.887 121.223 -0.044 0.000 2.083 159 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 159 L C 2.460 179.396 176.870 0.111 0.000 1.083 159 L CA 2.073 56.916 54.840 0.004 0.000 0.752 159 L CB -1.449 40.705 42.059 0.157 0.000 0.899 159 L HN 0.306 nan 8.230 nan 0.000 0.433 160 A N -0.726 122.176 122.820 0.135 0.000 1.877 160 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 160 A C 2.451 180.089 177.584 0.090 0.000 1.186 160 A CA 1.834 53.995 52.037 0.205 0.000 0.620 160 A CB -1.144 18.001 19.000 0.242 0.000 0.822 160 A HN 0.521 nan 8.150 nan 0.000 0.443 161 A N -0.767 122.048 122.820 -0.007 0.000 1.902 161 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 161 A C 2.070 179.537 177.584 -0.195 0.000 1.181 161 A CA 1.732 53.730 52.037 -0.065 0.000 0.623 161 A CB -0.603 18.377 19.000 -0.034 0.000 0.818 161 A HN 0.472 nan 8.150 nan 0.000 0.443 162 L N -1.771 119.215 121.223 -0.394 0.000 2.042 162 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 162 L C 1.529 177.978 176.870 -0.702 0.000 1.076 162 L CA 1.810 56.257 54.840 -0.655 0.000 0.749 162 L CB -0.809 40.646 42.059 -1.006 0.000 0.893 162 L HN 0.542 nan 8.230 nan 0.000 0.432 163 Y N -0.994 119.210 120.300 -0.160 0.000 2.555 163 Y HA 0.448 4.997 4.550 -0.000 0.000 0.259 163 Y C 1.593 177.234 175.900 -0.431 0.000 1.179 163 Y CA -0.072 57.884 58.100 -0.240 0.000 1.230 163 Y CB -0.130 38.236 38.460 -0.158 0.000 1.146 163 Y HN 0.184 nan 8.280 nan 0.000 0.526 164 G N -0.275 108.425 108.800 -0.167 0.000 2.221 164 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.265 164 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.265 164 G C -0.376 174.485 174.900 -0.064 0.000 1.041 164 G CA 0.169 45.190 45.100 -0.132 0.000 0.807 164 G HN 0.289 nan 8.290 nan 0.000 0.502 165 Y N -0.523 119.845 120.300 0.115 0.000 2.699 165 Y HA 0.788 5.338 4.550 0.001 0.000 0.326 165 Y C 0.703 176.665 175.900 0.103 0.000 1.141 165 Y CA -1.116 57.051 58.100 0.112 0.000 1.246 165 Y CB 1.097 39.635 38.460 0.130 0.000 1.426 165 Y HN 0.482 nan 8.280 nan 0.000 0.559 166 A N 0.205 123.194 122.820 0.282 0.000 2.324 166 A HA 0.551 4.870 4.320 -0.001 0.000 0.330 166 A C -1.944 175.760 177.584 0.199 0.000 1.165 166 A CA -0.477 51.674 52.037 0.190 0.000 0.813 166 A CB 0.233 19.303 19.000 0.117 0.000 1.197 166 A HN 0.628 nan 8.150 nan 0.000 0.484 167 Y N 2.977 123.328 120.300 0.085 0.000 2.360 167 Y HA 0.665 5.215 4.550 -0.000 0.000 0.337 167 Y C -0.363 175.573 175.900 0.060 0.000 1.039 167 Y CA -1.124 57.021 58.100 0.076 0.000 1.109 167 Y CB 1.085 39.591 38.460 0.077 0.000 1.201 167 Y HN 0.721 nan 8.280 nan 0.000 0.458 168 I N 2.926 123.008 120.570 -0.813 0.000 2.608 168 I HA 0.520 4.689 4.170 -0.001 0.000 0.295 168 I C -0.579 175.035 176.117 -0.839 0.000 1.049 168 I CA -0.980 59.926 61.300 -0.657 0.000 1.063 168 I CB 2.532 40.342 38.000 -0.316 0.000 1.248 168 I HN 0.715 nan 8.210 nan 0.000 0.424 169 N N 2.800 121.230 118.700 -0.450 0.000 2.373 169 N HA 0.081 4.821 4.740 -0.001 0.000 0.181 169 N C 0.109 175.625 175.510 0.010 0.000 1.082 169 N CA 0.350 53.315 53.050 -0.142 0.000 0.885 169 N CB 0.313 38.818 38.487 0.031 0.000 0.977 169 N HN 0.828 nan 8.380 nan 0.000 0.462 170 S N -1.392 114.221 115.700 -0.145 0.000 2.596 170 S HA 0.405 4.874 4.470 -0.001 0.000 0.270 170 S C -0.195 174.084 174.600 -0.535 0.000 1.155 170 S CA -0.997 57.043 58.200 -0.267 0.000 0.827 170 S CB 0.570 63.689 63.200 -0.135 0.000 1.130 170 S HN 0.018 nan 8.310 nan 0.000 0.467 171 L N 0.601 121.406 121.223 -0.696 0.000 2.612 171 L HA 0.258 4.598 4.340 -0.001 0.000 0.230 171 L C 0.253 177.018 176.870 -0.175 0.000 1.140 171 L CA 0.082 54.530 54.840 -0.654 0.000 0.896 171 L CB -0.271 41.100 42.059 -1.147 0.000 1.065 171 L HN 0.646 nan 8.230 nan 0.000 0.447 172 E N 2.044 122.173 120.200 -0.119 0.000 2.493 172 E HA -0.072 4.278 4.350 -0.001 0.000 0.255 172 E C 0.277 176.897 176.600 0.032 0.000 0.999 172 E CA 0.275 56.676 56.400 0.002 0.000 0.934 172 E CB 0.108 29.793 29.700 -0.024 0.000 0.940 172 E HN 0.230 nan 8.360 nan 0.000 0.473 173 N N 1.865 120.610 118.700 0.075 0.000 2.776 173 N HA -0.176 4.563 4.740 -0.001 0.000 0.250 173 N C -0.542 174.993 175.510 0.042 0.000 1.112 173 N CA 0.773 53.842 53.050 0.030 0.000 0.733 173 N CB -0.648 37.841 38.487 0.003 0.000 1.097 173 N HN 0.486 nan 8.380 nan 0.000 0.558 174 Q N 0.523 120.402 119.800 0.132 0.000 2.235 174 Q HA 0.472 4.812 4.340 -0.001 0.000 0.256 174 Q C 0.182 176.284 176.000 0.169 0.000 0.951 174 Q CA -0.102 55.781 55.803 0.133 0.000 0.890 174 Q CB 1.840 30.637 28.738 0.099 0.000 1.279 174 Q HN 0.265 nan 8.270 nan 0.000 0.444 175 Q N -0.101 119.748 119.800 0.082 0.000 2.397 175 Q HA 0.851 5.190 4.340 -0.001 0.000 0.275 175 Q C -1.484 174.546 176.000 0.051 0.000 1.090 175 Q CA -0.803 55.017 55.803 0.030 0.000 0.809 175 Q CB 2.657 31.377 28.738 -0.031 0.000 1.362 175 Q HN 0.712 nan 8.270 nan 0.000 0.431 176 A N 1.116 123.962 122.820 0.044 0.000 2.594 176 A HA 0.350 4.670 4.320 -0.001 0.000 0.296 176 A C -0.918 176.667 177.584 0.002 0.000 1.061 176 A CA -0.601 51.447 52.037 0.018 0.000 0.689 176 A CB 1.165 20.168 19.000 0.005 0.000 1.280 176 A HN 0.767 nan 8.150 nan 0.000 0.406 177 D N 0.404 120.805 120.400 0.001 0.000 2.277 177 D HA 0.152 4.792 4.640 -0.001 0.000 0.209 177 D C 0.216 176.520 176.300 0.007 0.000 0.970 177 D CA 1.355 55.362 54.000 0.012 0.000 0.874 177 D CB 0.461 41.282 40.800 0.035 0.000 0.982 177 D HN 0.524 nan 8.370 nan 0.000 0.504 178 I N 1.662 122.224 120.570 -0.014 0.000 2.418 178 I HA 0.245 4.414 4.170 -0.001 0.000 0.287 178 I C -0.771 175.279 176.117 -0.112 0.000 1.008 178 I CA -0.472 60.817 61.300 -0.018 0.000 1.104 178 I CB 2.338 40.351 38.000 0.021 0.000 1.264 178 I HN -0.329 nan 8.210 nan 0.000 0.438 179 L N 7.148 128.300 121.223 -0.119 0.000 2.325 179 L HA 0.603 4.943 4.340 -0.001 0.000 0.281 179 L C -0.825 176.050 176.870 0.008 0.000 1.004 179 L CA -0.875 53.732 54.840 -0.389 0.000 0.823 179 L CB 1.898 43.483 42.059 -0.791 0.000 1.236 179 L HN 0.267 nan 8.230 nan 0.000 0.415 180 V N 2.151 122.126 119.914 0.101 0.000 2.409 180 V HA 0.319 4.439 4.120 -0.001 0.000 0.291 180 V C -0.281 176.000 176.094 0.312 0.000 1.020 180 V CA -0.737 61.673 62.300 0.183 0.000 0.848 180 V CB 1.841 33.632 31.823 -0.054 0.000 0.990 180 V HN 0.682 nan 8.190 nan 0.000 0.430 181 N N 3.618 122.497 118.700 0.298 0.000 2.426 181 N HA 0.397 5.137 4.740 -0.001 0.000 0.257 181 N C 0.022 175.502 175.510 -0.049 0.000 1.002 181 N CA -0.430 52.675 53.050 0.093 0.000 0.942 181 N CB 1.764 40.294 38.487 0.072 0.000 1.112 181 N HN 0.563 nan 8.380 nan 0.000 0.499 182 V N 0.834 120.676 119.914 -0.120 0.000 2.988 182 V HA 0.372 4.491 4.120 -0.001 0.000 0.356 182 V C 0.494 176.486 176.094 -0.171 0.000 1.380 182 V CA -0.102 62.119 62.300 -0.132 0.000 1.184 182 V CB -0.845 30.914 31.823 -0.106 0.000 1.204 182 V HN 0.653 nan 8.190 nan 0.000 0.530 183 T N -2.038 112.358 114.554 -0.262 0.000 2.884 183 T HA 0.436 4.785 4.350 -0.001 0.000 0.277 183 T C 1.166 175.744 174.700 -0.204 0.000 0.976 183 T CA 0.318 62.241 62.100 -0.295 0.000 0.956 183 T CB 1.475 70.030 68.868 -0.522 0.000 1.113 183 T HN 0.675 nan 8.240 nan 0.000 0.554 184 S N -0.578 115.015 115.700 -0.178 0.000 2.603 184 S HA 0.174 4.644 4.470 -0.001 0.000 0.220 184 S C 0.722 175.251 174.600 -0.118 0.000 0.967 184 S CA -0.553 57.574 58.200 -0.122 0.000 0.920 184 S CB -1.017 62.124 63.200 -0.098 0.000 0.773 184 S HN 0.645 nan 8.310 nan 0.000 0.529 185 I N 2.600 123.068 120.570 -0.169 0.000 2.741 185 I HA 0.252 4.422 4.170 -0.001 0.000 0.288 185 I C 1.575 177.648 176.117 -0.072 0.000 1.192 185 I CA 1.222 62.438 61.300 -0.140 0.000 1.426 185 I CB -0.101 37.772 38.000 -0.212 0.000 1.367 185 I HN 0.488 nan 8.210 nan 0.000 0.563 186 G N 5.080 113.858 108.800 -0.035 0.000 2.195 186 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.246 186 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.246 186 G C 0.336 175.234 174.900 -0.003 0.000 0.984 186 G CA -0.472 44.631 45.100 0.004 0.000 0.633 186 G HN 0.514 nan 8.290 nan 0.000 0.525 187 M N 1.553 121.139 119.600 -0.024 0.000 2.217 187 M HA 0.220 4.700 4.480 -0.001 0.000 0.352 187 M C 1.000 177.288 176.300 -0.021 0.000 1.376 187 M CA -0.118 55.167 55.300 -0.025 0.000 1.107 187 M CB 0.871 33.449 32.600 -0.038 0.000 1.723 187 M HN 0.139 nan 8.290 nan 0.000 0.461 188 K N 2.488 122.878 120.400 -0.017 0.000 2.524 188 K HA -0.016 4.303 4.320 -0.001 0.000 0.279 188 K C 0.858 177.448 176.600 -0.017 0.000 0.993 188 K CA 1.521 57.799 56.287 -0.014 0.000 1.030 188 K CB 0.180 32.672 32.500 -0.014 0.000 0.891 188 K HN 0.917 nan 8.250 nan 0.000 0.488 189 G N 3.050 111.841 108.800 -0.015 0.000 3.079 189 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.214 189 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.214 189 G C 0.581 175.470 174.900 -0.019 0.000 1.335 189 G CA 0.220 45.311 45.100 -0.015 0.000 0.822 189 G HN 1.014 nan 8.290 nan 0.000 0.545 190 G N 0.284 109.070 108.800 -0.025 0.000 2.720 190 G HA2 0.360 4.320 3.960 -0.001 0.000 0.237 190 G HA3 0.360 4.320 3.960 -0.001 0.000 0.237 190 G C 0.948 175.831 174.900 -0.029 0.000 1.239 190 G CA 0.779 45.861 45.100 -0.031 0.000 0.847 190 G HN 0.637 nan 8.290 nan 0.000 0.593 191 K N 0.021 120.401 120.400 -0.032 0.000 2.152 191 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 191 K C 1.443 178.023 176.600 -0.033 0.000 1.048 191 K CA 1.523 57.792 56.287 -0.030 0.000 0.933 191 K CB 0.099 32.580 32.500 -0.033 0.000 0.721 191 K HN 0.659 nan 8.250 nan 0.000 0.447 192 E N 0.521 120.696 120.200 -0.042 0.000 2.423 192 E HA -0.010 4.340 4.350 -0.001 0.000 0.198 192 E C 0.868 177.446 176.600 -0.037 0.000 1.038 192 E CA -0.163 56.209 56.400 -0.046 0.000 1.011 192 E CB 0.506 30.163 29.700 -0.071 0.000 1.118 192 E HN 0.284 nan 8.360 nan 0.000 0.451 193 E N 1.065 121.249 120.200 -0.026 0.000 2.118 193 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 193 E C 1.411 178.009 176.600 -0.003 0.000 0.992 193 E CA 1.119 57.510 56.400 -0.015 0.000 0.804 193 E CB 0.225 29.918 29.700 -0.011 0.000 0.741 193 E HN 0.180 nan 8.360 nan 0.000 0.458 194 M N 1.211 120.809 119.600 -0.003 0.000 2.495 194 M HA 0.136 4.616 4.480 -0.001 0.000 0.237 194 M C -0.299 176.005 176.300 0.007 0.000 1.131 194 M CA 0.292 55.596 55.300 0.006 0.000 1.032 194 M CB -0.169 32.432 32.600 0.003 0.000 1.513 194 M HN -0.116 nan 8.290 nan 0.000 0.488 195 D N 0.901 121.298 120.400 -0.005 0.000 2.312 195 D HA 0.391 5.031 4.640 -0.001 0.000 0.248 195 D C -0.073 176.228 176.300 0.003 0.000 1.086 195 D CA -0.224 53.769 54.000 -0.011 0.000 0.948 195 D CB 1.513 42.293 40.800 -0.034 0.000 1.162 195 D HN 0.086 nan 8.370 nan 0.000 0.446 196 L N 1.324 122.548 121.223 0.001 0.000 2.319 196 L HA 0.264 4.603 4.340 -0.001 0.000 0.280 196 L C 1.418 178.253 176.870 -0.057 0.000 1.099 196 L CA -0.395 54.458 54.840 0.021 0.000 0.828 196 L CB 1.246 43.320 42.059 0.025 0.000 1.150 196 L HN 0.487 nan 8.230 nan 0.000 0.442 197 A N 4.115 126.866 122.820 -0.115 0.000 2.014 197 A HA 0.075 4.395 4.320 -0.001 0.000 0.218 197 A C 0.428 177.680 177.584 -0.553 0.000 1.163 197 A CA 1.129 52.957 52.037 -0.349 0.000 0.652 197 A CB -0.074 18.650 19.000 -0.460 0.000 0.808 197 A HN 0.496 nan 8.150 nan 0.000 0.449 198 F N -1.617 118.150 119.950 -0.306 0.000 2.588 198 F HA 0.493 5.019 4.527 -0.001 0.000 0.310 198 F C -2.621 173.147 175.800 -0.054 0.000 1.082 198 F CA -2.610 55.270 58.000 -0.199 0.000 0.929 198 F CB 1.705 40.557 39.000 -0.248 0.000 1.254 198 F HN -0.213 nan 8.300 nan 0.000 0.455 199 P HA 0.133 nan 4.420 nan 0.000 0.269 199 P C 0.299 177.707 177.300 0.179 0.000 1.209 199 P CA -0.171 63.014 63.100 0.142 0.000 0.776 199 P CB 0.793 32.615 31.700 0.203 0.000 0.876 200 K N 1.988 122.375 120.400 -0.023 0.000 2.089 200 K HA -0.247 4.072 4.320 -0.001 0.000 0.210 200 K C 1.880 178.547 176.600 0.111 0.000 1.048 200 K CA 2.133 58.304 56.287 -0.195 0.000 0.926 200 K CB -0.617 31.552 32.500 -0.552 0.000 0.714 200 K HN 0.489 nan 8.250 nan 0.000 0.448 201 A N 0.500 123.383 122.820 0.105 0.000 1.933 201 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 201 A C 1.922 179.507 177.584 0.002 0.000 1.175 201 A CA 1.179 53.245 52.037 0.049 0.000 0.628 201 A CB -0.575 18.413 19.000 -0.020 0.000 0.814 201 A HN 0.202 nan 8.150 nan 0.000 0.444 202 F N -0.154 119.836 119.950 0.065 0.000 2.163 202 F HA -0.037 4.490 4.527 -0.001 0.000 0.297 202 F C 2.090 177.934 175.800 0.073 0.000 1.094 202 F CA 1.347 59.381 58.000 0.056 0.000 1.290 202 F CB -0.219 38.828 39.000 0.078 0.000 1.017 202 F HN 0.108 nan 8.300 nan 0.000 0.483 203 I N -0.469 120.298 120.570 0.328 0.000 2.394 203 I HA -0.276 3.894 4.170 -0.001 0.000 0.251 203 I C 1.962 178.204 176.117 0.208 0.000 1.136 203 I CA 1.203 62.690 61.300 0.311 0.000 1.425 203 I CB -0.431 37.872 38.000 0.505 0.000 1.079 203 I HN 0.083 nan 8.210 nan 0.000 0.425 204 D N 0.831 121.357 120.400 0.210 0.000 2.178 204 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 204 D C 1.569 177.888 176.300 0.032 0.000 0.980 204 D CA 1.052 55.120 54.000 0.112 0.000 0.842 204 D CB -0.186 40.686 40.800 0.120 0.000 0.948 204 D HN 0.374 nan 8.370 nan 0.000 0.472 205 N N 0.187 118.888 118.700 0.001 0.000 2.336 205 N HA 0.072 4.812 4.740 -0.001 0.000 0.189 205 N C 0.332 175.834 175.510 -0.013 0.000 1.113 205 N CA -0.087 52.941 53.050 -0.037 0.000 0.858 205 N CB 0.963 39.383 38.487 -0.112 0.000 0.970 205 N HN 0.040 nan 8.380 nan 0.000 0.471 206 A N 0.202 123.032 122.820 0.016 0.000 2.248 206 A HA 0.472 4.791 4.320 -0.001 0.000 0.316 206 A C 1.081 178.670 177.584 0.007 0.000 1.101 206 A CA -0.296 51.748 52.037 0.012 0.000 0.875 206 A CB 0.653 19.661 19.000 0.014 0.000 1.207 206 A HN 0.189 nan 8.150 nan 0.000 0.504 207 S N -1.546 114.158 115.700 0.007 0.000 2.554 207 S HA 0.320 4.790 4.470 -0.001 0.000 0.227 207 S C 0.206 174.804 174.600 -0.003 0.000 1.050 207 S CA 0.560 58.763 58.200 0.005 0.000 0.927 207 S CB -0.186 63.023 63.200 0.016 0.000 0.859 207 S HN 1.855 nan 8.310 nan 0.000 0.494 208 V N 0.749 120.663 119.914 0.001 0.000 2.686 208 V HA 0.886 5.006 4.120 -0.001 0.000 0.306 208 V C -1.273 174.810 176.094 -0.018 0.000 1.065 208 V CA -0.550 61.738 62.300 -0.021 0.000 0.894 208 V CB 1.397 33.215 31.823 -0.010 0.000 1.004 208 V HN 0.534 nan 8.190 nan 0.000 0.424 209 A N 6.892 129.655 122.820 -0.095 0.000 2.287 209 A HA 0.809 5.128 4.320 -0.001 0.000 0.317 209 A C -1.029 176.490 177.584 -0.108 0.000 1.220 209 A CA -0.544 51.392 52.037 -0.168 0.000 0.835 209 A CB 0.795 19.402 19.000 -0.656 0.000 1.180 209 A HN 1.378 nan 8.150 nan 0.000 0.500 210 F N 3.403 123.329 119.950 -0.041 0.000 2.445 210 F HA 0.389 4.915 4.527 -0.001 0.000 0.348 210 F C -1.086 174.819 175.800 0.174 0.000 1.125 210 F CA -0.785 57.207 58.000 -0.013 0.000 0.983 210 F CB 1.019 40.039 39.000 0.034 0.000 1.198 210 F HN 0.564 nan 8.300 nan 0.000 0.436 211 D N 5.261 125.909 120.400 0.413 0.000 2.408 211 D HA 0.220 4.860 4.640 -0.001 0.000 0.243 211 D C 0.461 176.869 176.300 0.181 0.000 1.075 211 D CA -0.289 53.906 54.000 0.325 0.000 0.832 211 D CB 2.532 43.506 40.800 0.290 0.000 1.162 211 D HN 0.379 nan 8.370 nan 0.000 0.515 212 V N 2.931 122.863 119.914 0.030 0.000 3.217 212 V HA -0.036 4.083 4.120 -0.001 0.000 0.264 212 V C 1.011 177.107 176.094 0.003 0.000 1.135 212 V CA 0.338 62.630 62.300 -0.012 0.000 1.142 212 V CB -0.004 31.748 31.823 -0.118 0.000 0.754 212 V HN 0.440 nan 8.190 nan 0.000 0.484 213 V N 0.990 120.915 119.914 0.018 0.000 2.599 213 V HA 0.170 4.289 4.120 -0.001 0.000 0.300 213 V C 1.273 177.363 176.094 -0.008 0.000 1.034 213 V CA 0.994 63.294 62.300 -0.001 0.000 1.115 213 V CB 0.782 32.614 31.823 0.015 0.000 0.934 213 V HN 0.394 nan 8.190 nan 0.000 0.485 214 A N 4.924 127.717 122.820 -0.044 0.000 2.167 214 A HA 0.425 4.744 4.320 -0.001 0.000 0.208 214 A C 0.736 178.275 177.584 -0.075 0.000 1.198 214 A CA 0.192 52.184 52.037 -0.076 0.000 0.863 214 A CB 0.166 19.084 19.000 -0.137 0.000 0.904 214 A HN 0.656 nan 8.150 nan 0.000 0.484 215 M N 1.345 120.910 119.600 -0.058 0.000 2.106 215 M HA 0.463 4.943 4.480 -0.001 0.000 0.288 215 M C -2.978 173.307 176.300 -0.026 0.000 0.941 215 M CA -2.958 52.314 55.300 -0.046 0.000 0.934 215 M CB 2.179 34.747 32.600 -0.053 0.000 1.551 215 M HN -0.056 nan 8.290 nan 0.000 0.437 216 P HA 0.195 nan 4.420 nan 0.000 0.276 216 P C 0.550 177.842 177.300 -0.015 0.000 1.252 216 P CA -0.444 62.647 63.100 -0.015 0.000 0.802 216 P CB 0.971 32.668 31.700 -0.004 0.000 1.035 217 V N 0.202 120.103 119.914 -0.021 0.000 2.287 217 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 217 V C 1.378 177.466 176.094 -0.010 0.000 1.053 217 V CA 1.836 64.123 62.300 -0.021 0.000 1.027 217 V CB -1.023 30.783 31.823 -0.028 0.000 0.646 217 V HN 0.569 nan 8.190 nan 0.000 0.447 218 E N 1.869 122.067 120.200 -0.004 0.000 2.122 218 E HA 0.152 4.501 4.350 -0.001 0.000 0.288 218 E C 0.551 177.168 176.600 0.028 0.000 1.260 218 E CA -0.050 56.353 56.400 0.005 0.000 1.344 218 E CB -0.125 29.577 29.700 0.003 0.000 1.337 218 E HN 0.737 nan 8.360 nan 0.000 0.484 219 T N -1.642 112.939 114.554 0.045 0.000 2.802 219 T HA 0.103 4.453 4.350 -0.001 0.000 0.305 219 T C -1.641 173.128 174.700 0.114 0.000 1.053 219 T CA -1.367 60.782 62.100 0.082 0.000 1.058 219 T CB 0.954 69.896 68.868 0.124 0.000 0.988 219 T HN -0.085 nan 8.240 nan 0.000 0.539 220 P HA -0.099 nan 4.420 nan 0.000 0.216 220 P C 1.316 178.773 177.300 0.262 0.000 1.153 220 P CA 0.700 63.895 63.100 0.158 0.000 0.858 220 P CB -0.175 31.597 31.700 0.120 0.000 0.789 221 F N 0.491 120.513 119.950 0.120 0.000 2.065 221 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 221 F C 1.973 177.869 175.800 0.159 0.000 1.112 221 F CA 1.448 59.551 58.000 0.172 0.000 1.212 221 F CB -1.051 38.058 39.000 0.182 0.000 0.975 221 F HN -0.217 nan 8.300 nan 0.000 0.476 222 I N 0.215 120.761 120.570 -0.040 0.000 2.252 222 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 222 I C 2.599 178.676 176.117 -0.066 0.000 1.102 222 I CA 1.195 62.379 61.300 -0.193 0.000 1.385 222 I CB -1.150 36.771 38.000 -0.131 0.000 1.064 222 I HN 0.201 nan 8.210 nan 0.000 0.414 223 R N -0.401 120.117 120.500 0.031 0.000 2.073 223 R HA -0.230 4.110 4.340 -0.001 0.000 0.234 223 R C 2.396 178.735 176.300 0.065 0.000 1.134 223 R CA 1.614 57.741 56.100 0.045 0.000 0.952 223 R CB -0.458 29.889 30.300 0.079 0.000 0.850 223 R HN 0.273 nan 8.270 nan 0.000 0.433 224 Y N 0.728 121.048 120.300 0.032 0.000 2.200 224 Y HA -0.167 4.383 4.550 -0.001 0.000 0.290 224 Y C 2.142 178.056 175.900 0.022 0.000 1.137 224 Y CA 1.272 59.401 58.100 0.050 0.000 1.163 224 Y CB -0.285 38.238 38.460 0.106 0.000 0.988 224 Y HN 0.076 nan 8.280 nan 0.000 0.518 225 A N -0.070 122.733 122.820 -0.029 0.000 1.933 225 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 225 A C 2.091 179.572 177.584 -0.171 0.000 1.175 225 A CA 1.914 53.873 52.037 -0.130 0.000 0.628 225 A CB -0.653 18.241 19.000 -0.177 0.000 0.814 225 A HN 0.649 nan 8.150 nan 0.000 0.444 226 Q N -0.786 118.930 119.800 -0.140 0.000 2.119 226 Q HA -0.038 4.302 4.340 -0.001 0.000 0.201 226 Q C 2.375 178.298 176.000 -0.129 0.000 0.972 226 Q CA 1.216 56.950 55.803 -0.115 0.000 0.847 226 Q CB -0.356 28.333 28.738 -0.081 0.000 0.903 226 Q HN 0.682 nan 8.270 nan 0.000 0.433 227 A N 0.911 123.630 122.820 -0.168 0.000 2.019 227 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 227 A C 1.663 179.104 177.584 -0.238 0.000 1.164 227 A CA 1.073 52.999 52.037 -0.186 0.000 0.644 227 A CB -0.048 18.834 19.000 -0.196 0.000 0.805 227 A HN 0.091 nan 8.150 nan 0.000 0.449 228 R N -1.232 119.076 120.500 -0.320 0.000 2.359 228 R HA 0.220 4.559 4.340 -0.001 0.000 0.231 228 R C 1.159 177.371 176.300 -0.146 0.000 0.913 228 R CA 0.438 56.384 56.100 -0.258 0.000 1.075 228 R CB -0.821 29.276 30.300 -0.339 0.000 1.087 228 R HN 0.809 nan 8.270 nan 0.000 0.515 229 G N 1.558 110.285 108.800 -0.122 0.000 2.148 229 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.254 229 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.254 229 G C -0.029 174.829 174.900 -0.069 0.000 0.981 229 G CA 0.100 45.151 45.100 -0.081 0.000 0.670 229 G HN 0.128 nan 8.290 nan 0.000 0.528 230 K N -0.047 120.302 120.400 -0.085 0.000 2.126 230 K HA 0.466 4.786 4.320 -0.001 0.000 0.257 230 K C 0.501 177.056 176.600 -0.075 0.000 1.007 230 K CA -0.786 55.459 56.287 -0.070 0.000 0.928 230 K CB 0.781 33.237 32.500 -0.074 0.000 1.013 230 K HN 0.316 nan 8.250 nan 0.000 0.473 231 Q N 1.195 120.959 119.800 -0.061 0.000 2.313 231 Q HA 0.089 4.428 4.340 -0.001 0.000 0.266 231 Q C -0.794 175.118 176.000 -0.147 0.000 0.989 231 Q CA 0.272 56.033 55.803 -0.070 0.000 0.890 231 Q CB 0.488 29.211 28.738 -0.026 0.000 1.200 231 Q HN 0.676 nan 8.270 nan 0.000 0.396 232 T N 1.583 116.025 114.554 -0.186 0.000 2.912 232 T HA 0.790 5.140 4.350 -0.001 0.000 0.288 232 T C -0.158 174.301 174.700 -0.403 0.000 1.030 232 T CA -0.845 61.099 62.100 -0.261 0.000 1.020 232 T CB 0.803 69.539 68.868 -0.219 0.000 1.056 232 T HN 0.527 nan 8.240 nan 0.000 0.480 233 I N 1.773 122.078 120.570 -0.442 0.000 2.499 233 I HA 0.473 4.642 4.170 -0.001 0.000 0.288 233 I C -0.057 175.937 176.117 -0.205 0.000 1.048 233 I CA -0.870 60.075 61.300 -0.592 0.000 1.062 233 I CB 2.241 39.543 38.000 -1.164 0.000 1.238 233 I HN 0.763 nan 8.210 nan 0.000 0.426 234 S N 3.186 118.809 115.700 -0.127 0.000 2.593 234 S HA 0.519 4.988 4.470 -0.001 0.000 0.297 234 S C 1.135 175.764 174.600 0.049 0.000 1.112 234 S CA -0.132 58.059 58.200 -0.016 0.000 1.043 234 S CB 1.704 64.876 63.200 -0.047 0.000 1.054 234 S HN 0.830 nan 8.310 nan 0.000 0.516 235 G N 2.002 110.840 108.800 0.064 0.000 2.509 235 G HA2 0.042 4.002 3.960 -0.001 0.000 0.218 235 G HA3 0.042 4.002 3.960 -0.001 0.000 0.218 235 G C 1.413 176.293 174.900 -0.034 0.000 1.124 235 G CA 0.704 45.833 45.100 0.047 0.000 0.776 235 G HN 0.963 nan 8.290 nan 0.000 0.547 236 A N 1.179 123.962 122.820 -0.062 0.000 1.933 236 A HA 0.278 4.597 4.320 -0.001 0.000 0.218 236 A C 2.765 180.289 177.584 -0.101 0.000 1.175 236 A CA 2.013 53.980 52.037 -0.116 0.000 0.628 236 A CB -0.602 18.339 19.000 -0.099 0.000 0.814 236 A HN 0.670 nan 8.150 nan 0.000 0.444 237 A N -0.514 122.275 122.820 -0.052 0.000 1.969 237 A HA 0.045 4.365 4.320 -0.001 0.000 0.218 237 A C 2.181 179.747 177.584 -0.030 0.000 1.169 237 A CA 1.661 53.677 52.037 -0.035 0.000 0.635 237 A CB -0.762 18.230 19.000 -0.013 0.000 0.810 237 A HN 0.376 nan 8.150 nan 0.000 0.445 238 V N 0.235 120.146 119.914 -0.004 0.000 2.307 238 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 238 V C 2.388 178.455 176.094 -0.044 0.000 1.045 238 V CA 1.947 64.254 62.300 0.013 0.000 1.024 238 V CB -0.673 31.191 31.823 0.069 0.000 0.651 238 V HN 0.569 nan 8.190 nan 0.000 0.449 239 I N -0.377 120.125 120.570 -0.113 0.000 2.315 239 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 239 I C 2.357 178.352 176.117 -0.204 0.000 1.117 239 I CA 1.106 62.291 61.300 -0.192 0.000 1.404 239 I CB -0.273 37.501 38.000 -0.377 0.000 1.071 239 I HN 0.164 nan 8.210 nan 0.000 0.419 240 V N 0.570 120.362 119.914 -0.203 0.000 2.323 240 V HA -0.245 3.874 4.120 -0.001 0.000 0.244 240 V C 2.352 178.378 176.094 -0.114 0.000 1.041 240 V CA 1.342 63.519 62.300 -0.206 0.000 1.025 240 V CB -0.435 31.314 31.823 -0.123 0.000 0.656 240 V HN 0.317 nan 8.190 nan 0.000 0.451 241 L N 0.557 121.745 121.223 -0.057 0.000 2.083 241 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 241 L C 2.591 179.459 176.870 -0.002 0.000 1.083 241 L CA 2.157 56.985 54.840 -0.019 0.000 0.752 241 L CB -1.025 41.026 42.059 -0.014 0.000 0.899 241 L HN 0.495 nan 8.230 nan 0.000 0.433 242 Q N -0.231 119.568 119.800 -0.001 0.000 2.077 242 Q HA -0.253 4.087 4.340 -0.001 0.000 0.206 242 Q C 1.941 177.976 176.000 0.059 0.000 0.989 242 Q CA 2.489 58.314 55.803 0.036 0.000 0.853 242 Q CB -0.306 28.459 28.738 0.046 0.000 0.907 242 Q HN 0.569 nan 8.270 nan 0.000 0.418 243 A N 0.383 123.225 122.820 0.036 0.000 1.929 243 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 243 A C 2.340 180.012 177.584 0.146 0.000 1.176 243 A CA 1.209 53.304 52.037 0.098 0.000 0.628 243 A CB -0.489 18.465 19.000 -0.077 0.000 0.816 243 A HN 0.265 nan 8.150 nan 0.000 0.444 244 V N 0.540 120.521 119.914 0.112 0.000 2.343 244 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 244 V C 2.518 178.670 176.094 0.097 0.000 1.051 244 V CA 2.074 64.453 62.300 0.130 0.000 1.036 244 V CB -0.704 31.168 31.823 0.082 0.000 0.654 244 V HN 0.527 nan 8.190 nan 0.000 0.451 245 E N 0.072 120.297 120.200 0.042 0.000 2.085 245 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 245 E C 2.249 178.795 176.600 -0.090 0.000 0.994 245 E CA 1.431 57.824 56.400 -0.012 0.000 0.801 245 E CB -0.298 29.395 29.700 -0.010 0.000 0.743 245 E HN 0.708 nan 8.360 nan 0.000 0.453 246 Q N -0.213 119.537 119.800 -0.083 0.000 2.050 246 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 246 Q C 2.099 177.735 176.000 -0.607 0.000 0.980 246 Q CA 1.307 56.895 55.803 -0.358 0.000 0.840 246 Q CB -0.341 28.319 28.738 -0.130 0.000 0.898 246 Q HN 0.218 nan 8.270 nan 0.000 0.424 247 F N 1.849 121.662 119.950 -0.228 0.000 2.126 247 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 247 F C 1.876 177.593 175.800 -0.139 0.000 1.096 247 F CA 1.662 59.608 58.000 -0.091 0.000 1.255 247 F CB 0.115 39.046 39.000 -0.114 0.000 0.997 247 F HN 0.047 nan 8.300 nan 0.000 0.479 248 E N 0.230 120.451 120.200 0.036 0.000 2.106 248 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 248 E C 2.312 178.820 176.600 -0.152 0.000 0.984 248 E CA 1.321 57.715 56.400 -0.010 0.000 0.806 248 E CB -0.285 29.441 29.700 0.043 0.000 0.750 248 E HN 0.455 nan 8.360 nan 0.000 0.458 249 L N 0.152 121.231 121.223 -0.240 0.000 2.083 249 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 249 L C 2.241 179.002 176.870 -0.181 0.000 1.083 249 L CA 0.963 55.655 54.840 -0.247 0.000 0.752 249 L CB -0.298 41.555 42.059 -0.343 0.000 0.899 249 L HN 0.199 nan 8.230 nan 0.000 0.433 250 Y N -0.558 119.621 120.300 -0.202 0.000 2.243 250 Y HA -0.124 4.425 4.550 -0.002 0.000 0.293 250 Y C 2.877 178.576 175.900 -0.335 0.000 1.124 250 Y CA 1.248 59.248 58.100 -0.167 0.000 1.159 250 Y CB -1.291 37.165 38.460 -0.007 0.000 1.008 250 Y HN 0.278 nan 8.280 nan 0.000 0.527 251 T N -5.112 109.201 114.554 -0.402 0.000 2.990 251 T HA 0.128 4.478 4.350 -0.001 0.000 0.250 251 T C 0.255 174.800 174.700 -0.258 0.000 1.041 251 T CA 0.589 62.384 62.100 -0.509 0.000 1.010 251 T CB -0.524 67.809 68.868 -0.892 0.000 1.003 251 T HN 0.505 nan 8.240 nan 0.000 0.499 252 H N 0.580 119.610 119.070 -0.067 0.000 3.047 252 H HA -0.104 4.451 4.556 -0.001 0.000 0.263 252 H C -0.341 174.990 175.328 0.005 0.000 1.168 252 H CA 0.772 56.813 56.048 -0.012 0.000 1.152 252 H CB -1.341 28.432 29.762 0.017 0.000 1.278 252 H HN 0.368 nan 8.280 nan 0.000 0.339 253 Q N 0.729 120.576 119.800 0.079 0.000 2.312 253 Q HA 0.457 4.797 4.340 -0.001 0.000 0.263 253 Q C 0.051 176.178 176.000 0.212 0.000 0.995 253 Q CA -0.592 55.297 55.803 0.143 0.000 0.853 253 Q CB 1.815 30.651 28.738 0.165 0.000 1.300 253 Q HN 0.360 nan 8.270 nan 0.000 0.448 254 R N 2.867 123.447 120.500 0.133 0.000 2.239 254 R HA 0.389 4.729 4.340 -0.001 0.000 0.332 254 R C -2.056 174.262 176.300 0.031 0.000 0.988 254 R CA -1.622 54.531 56.100 0.089 0.000 0.859 254 R CB 0.807 31.139 30.300 0.053 0.000 1.148 254 R HN 0.358 nan 8.270 nan 0.000 0.482 255 P HA -0.005 nan 4.420 nan 0.000 0.272 255 P C -0.056 177.199 177.300 -0.075 0.000 1.223 255 P CA -0.278 62.751 63.100 -0.119 0.000 0.784 255 P CB 0.864 32.380 31.700 -0.307 0.000 0.923 256 S N 0.621 116.282 115.700 -0.065 0.000 2.589 256 S HA 0.051 4.521 4.470 -0.001 0.000 0.265 256 S C 0.861 175.434 174.600 -0.046 0.000 1.342 256 S CA -0.284 57.890 58.200 -0.043 0.000 1.005 256 S CB 0.317 63.496 63.200 -0.036 0.000 0.909 256 S HN 0.361 nan 8.310 nan 0.000 0.555 257 D N 0.672 121.052 120.400 -0.032 0.000 2.144 257 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 257 D C 1.794 178.080 176.300 -0.024 0.000 0.984 257 D CA 1.608 55.592 54.000 -0.027 0.000 0.834 257 D CB -0.365 40.419 40.800 -0.025 0.000 0.955 257 D HN 0.883 nan 8.370 nan 0.000 0.465 258 E N 0.064 120.249 120.200 -0.025 0.000 2.077 258 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 258 E C 2.090 178.675 176.600 -0.025 0.000 0.989 258 E CA 0.568 56.955 56.400 -0.021 0.000 0.800 258 E CB -0.064 29.625 29.700 -0.018 0.000 0.746 258 E HN 0.099 nan 8.360 nan 0.000 0.452 259 L N 1.074 122.272 121.223 -0.042 0.000 2.056 259 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 259 L C 2.117 178.936 176.870 -0.086 0.000 1.078 259 L CA 1.407 56.212 54.840 -0.057 0.000 0.749 259 L CB -0.385 41.618 42.059 -0.094 0.000 0.901 259 L HN 0.232 nan 8.230 nan 0.000 0.433 260 I N -0.337 120.184 120.570 -0.081 0.000 2.179 260 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 260 I C 2.574 178.720 176.117 0.048 0.000 1.088 260 I CA 1.264 62.548 61.300 -0.026 0.000 1.357 260 I CB -0.614 37.398 38.000 0.021 0.000 1.051 260 I HN 0.350 nan 8.210 nan 0.000 0.409 261 A N 0.032 122.861 122.820 0.016 0.000 1.933 261 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 261 A C 2.302 179.883 177.584 -0.004 0.000 1.175 261 A CA 1.904 53.953 52.037 0.020 0.000 0.628 261 A CB -0.621 18.381 19.000 0.005 0.000 0.814 261 A HN 0.488 nan 8.150 nan 0.000 0.444 262 E N -0.214 119.964 120.200 -0.038 0.000 2.031 262 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 262 E C 2.223 178.648 176.600 -0.293 0.000 0.994 262 E CA 1.054 57.400 56.400 -0.091 0.000 0.800 262 E CB -0.265 29.421 29.700 -0.023 0.000 0.752 262 E HN 0.536 nan 8.360 nan 0.000 0.447 263 A N 1.188 123.793 122.820 -0.358 0.000 1.883 263 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 263 A C 2.387 179.908 177.584 -0.106 0.000 1.186 263 A CA 2.080 53.769 52.037 -0.579 0.000 0.624 263 A CB -0.860 17.794 19.000 -0.578 0.000 0.822 263 A HN 0.422 nan 8.150 nan 0.000 0.444 264 A N -0.324 122.602 122.820 0.178 0.000 1.902 264 A HA 0.184 4.503 4.320 -0.001 0.000 0.217 264 A C 2.506 180.182 177.584 0.153 0.000 1.181 264 A CA 2.062 54.258 52.037 0.265 0.000 0.623 264 A CB -0.989 18.146 19.000 0.225 0.000 0.818 264 A HN 1.064 nan 8.150 nan 0.000 0.443 265 A N -1.169 121.685 122.820 0.056 0.000 1.877 265 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 265 A C 2.063 179.661 177.584 0.024 0.000 1.186 265 A CA 1.597 53.655 52.037 0.035 0.000 0.620 265 A CB -0.749 18.259 19.000 0.015 0.000 0.822 265 A HN 0.643 nan 8.150 nan 0.000 0.443 266 F N 0.925 120.757 119.950 -0.196 0.000 2.134 266 F HA -0.090 4.437 4.527 -0.001 0.000 0.299 266 F C 2.487 178.210 175.800 -0.127 0.000 1.097 266 F CA 1.376 59.245 58.000 -0.219 0.000 1.264 266 F CB -0.276 38.427 39.000 -0.495 0.000 1.001 266 F HN 0.235 nan 8.300 nan 0.000 0.479 267 A N 0.331 123.137 122.820 -0.023 0.000 2.015 267 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 267 A C 2.278 179.901 177.584 0.065 0.000 1.163 267 A CA 1.051 53.039 52.037 -0.081 0.000 0.646 267 A CB -0.550 18.220 19.000 -0.383 0.000 0.806 267 A HN 0.390 nan 8.150 nan 0.000 0.448 268 R N -0.105 120.470 120.500 0.124 0.000 2.115 268 R HA -0.027 4.313 4.340 -0.001 0.000 0.226 268 R C 0.078 176.387 176.300 0.016 0.000 1.100 268 R CA 0.818 56.997 56.100 0.132 0.000 0.980 268 R CB -0.862 29.491 30.300 0.087 0.000 0.875 268 R HN 0.374 nan 8.270 nan 0.000 0.445 269 T N 3.169 117.679 114.554 -0.074 0.000 2.708 269 T HA 0.051 4.400 4.350 -0.001 0.000 0.271 269 T C 0.691 175.330 174.700 -0.101 0.000 0.985 269 T CA 0.489 62.517 62.100 -0.120 0.000 1.229 269 T CB 0.393 69.118 68.868 -0.237 0.000 0.934 269 T HN 0.308 nan 8.240 nan 0.000 0.522 270 K N 0.000 120.368 120.400 -0.053 0.000 2.780 270 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 270 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 270 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543