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 3pfg_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQADYSGEIA ELYDLVHQGK GKDYHREAAD LAALVRRHSP KAASLLDVAC DATA SEQUENCE GTGMHLRHLA DSFGTVEGLE LSADMLAIAR RRNPDAVLHH GDMRDFSLGR DATA SEQUENCE RFSAVTCMFS SIGHLAGQAE LDAALERFAA HVLPDGVVVV EPWWFPENFT DATA SEQUENCE PGYVAAGTVE AGGTTVTRVS HSSREGEATR IEVHYLVAGP DRGITHHEES DATA SEQUENCE HRITLFTREQ YERAFTAAGL SVEFMPGGPS GRGLFTGLPG A 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.228 177.300 -0.120 0.000 1.155 10 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 10 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 11 Q N 0.620 120.333 119.800 -0.145 0.000 2.227 11 Q HA 0.784 5.119 4.340 -0.010 0.000 0.245 11 Q C -0.191 175.644 176.000 -0.276 0.000 0.926 11 Q CA -0.184 55.525 55.803 -0.157 0.000 0.895 11 Q CB 1.894 30.563 28.738 -0.115 0.000 1.230 11 Q HN 0.133 nan 8.270 nan 0.000 0.450 12 A N 1.777 124.456 122.820 -0.236 0.000 2.605 12 A HA 0.164 4.479 4.320 -0.010 0.000 0.292 12 A C -0.265 177.268 177.584 -0.085 0.000 1.055 12 A CA -0.033 51.811 52.037 -0.322 0.000 0.969 12 A CB 0.207 19.082 19.000 -0.210 0.000 1.236 12 A HN 0.830 nan 8.150 nan 0.000 0.534 13 D N -2.268 118.089 120.400 -0.071 0.000 2.563 13 D HA 0.084 4.718 4.640 -0.010 0.000 0.237 13 D C -0.337 176.054 176.300 0.153 0.000 1.282 13 D CA -0.563 53.469 54.000 0.053 0.000 0.816 13 D CB -1.002 39.812 40.800 0.023 0.000 1.066 13 D HN 0.183 nan 8.370 nan 0.000 0.501 14 Y N 0.923 121.254 120.300 0.052 0.000 3.001 14 Y HA -0.261 4.285 4.550 -0.006 0.000 0.199 14 Y C 0.446 176.332 175.900 -0.023 0.000 1.320 14 Y CA 0.783 58.899 58.100 0.027 0.000 0.974 14 Y CB -2.242 36.200 38.460 -0.030 0.000 1.291 14 Y HN 0.295 nan 8.280 nan 0.000 0.465 15 S N -1.380 114.355 115.700 0.060 0.000 2.677 15 S HA 0.901 5.365 4.470 -0.010 0.000 0.304 15 S C 0.858 175.446 174.600 -0.021 0.000 1.108 15 S CA -0.311 57.898 58.200 0.015 0.000 0.944 15 S CB 2.288 65.492 63.200 0.006 0.000 1.127 15 S HN 1.586 nan 8.310 nan 0.000 0.511 16 G N 1.608 110.391 108.800 -0.028 0.000 2.614 16 G HA2 -0.342 3.613 3.960 -0.010 0.000 0.303 16 G HA3 -0.342 3.613 3.960 -0.010 0.000 0.303 16 G C 0.490 175.343 174.900 -0.079 0.000 1.270 16 G CA 0.801 45.874 45.100 -0.045 0.000 0.988 16 G HN 0.897 nan 8.290 nan 0.000 0.551 17 E N 0.025 120.149 120.200 -0.127 0.000 2.204 17 E HA -0.041 4.303 4.350 -0.010 0.000 0.194 17 E C 2.691 179.110 176.600 -0.302 0.000 0.989 17 E CA 1.078 57.335 56.400 -0.238 0.000 0.824 17 E CB -0.099 29.363 29.700 -0.396 0.000 0.756 17 E HN 0.429 nan 8.360 nan 0.000 0.477 18 I N 1.169 121.580 120.570 -0.265 0.000 2.163 18 I HA -0.263 3.901 4.170 -0.010 0.000 0.243 18 I C 2.427 178.528 176.117 -0.025 0.000 1.085 18 I CA 1.360 62.518 61.300 -0.238 0.000 1.347 18 I CB -1.529 36.385 38.000 -0.142 0.000 1.044 18 I HN 0.063 nan 8.210 nan 0.000 0.408 19 A N 0.501 123.332 122.820 0.019 0.000 1.908 19 A HA -0.187 4.127 4.320 -0.010 0.000 0.218 19 A C 2.133 179.751 177.584 0.058 0.000 1.181 19 A CA 1.460 53.537 52.037 0.067 0.000 0.627 19 A CB -0.470 18.540 19.000 0.016 0.000 0.818 19 A HN 0.391 nan 8.150 nan 0.000 0.445 20 E N -0.072 120.120 120.200 -0.013 0.000 2.204 20 E HA -0.093 4.251 4.350 -0.010 0.000 0.194 20 E C 1.839 178.445 176.600 0.009 0.000 0.989 20 E CA 0.782 57.174 56.400 -0.014 0.000 0.824 20 E CB -0.314 29.352 29.700 -0.055 0.000 0.756 20 E HN 0.700 nan 8.360 nan 0.000 0.477 21 L N -0.455 120.757 121.223 -0.018 0.000 2.446 21 L HA -0.023 4.311 4.340 -0.010 0.000 0.219 21 L C 2.268 179.222 176.870 0.140 0.000 1.116 21 L CA 0.111 54.950 54.840 -0.001 0.000 0.844 21 L CB -0.327 41.627 42.059 -0.175 0.000 0.970 21 L HN 0.060 nan 8.230 nan 0.000 0.457 22 Y N 1.603 121.962 120.300 0.098 0.000 2.053 22 Y HA -0.381 4.164 4.550 -0.008 0.000 0.277 22 Y C 2.304 178.368 175.900 0.273 0.000 1.159 22 Y CA 2.163 60.411 58.100 0.248 0.000 1.125 22 Y CB -0.004 38.621 38.460 0.275 0.000 0.969 22 Y HN 0.227 nan 8.280 nan 0.000 0.492 23 D N -0.083 120.540 120.400 0.373 0.000 2.144 23 D HA -0.163 4.471 4.640 -0.010 0.000 0.200 23 D C 2.117 178.506 176.300 0.148 0.000 0.978 23 D CA 1.322 55.472 54.000 0.250 0.000 0.833 23 D CB -0.503 40.393 40.800 0.160 0.000 0.961 23 D HN 0.384 nan 8.370 nan 0.000 0.470 24 L N 1.079 122.368 121.223 0.110 0.000 2.056 24 L HA -0.123 4.211 4.340 -0.010 0.000 0.207 24 L C 2.386 179.290 176.870 0.058 0.000 1.078 24 L CA 1.268 56.154 54.840 0.078 0.000 0.749 24 L CB -0.632 41.466 42.059 0.065 0.000 0.901 24 L HN 0.031 nan 8.230 nan 0.000 0.433 25 V N -3.229 116.702 119.914 0.028 0.000 2.427 25 V HA -0.223 3.891 4.120 -0.010 0.000 0.248 25 V C 2.445 178.457 176.094 -0.136 0.000 1.051 25 V CA 1.790 64.059 62.300 -0.051 0.000 1.048 25 V CB -1.229 30.567 31.823 -0.046 0.000 0.666 25 V HN 0.530 nan 8.190 nan 0.000 0.456 26 H N 0.254 119.336 119.070 0.019 0.000 2.436 26 H HA -0.037 4.514 4.556 -0.009 0.000 0.294 26 H C 2.348 177.712 175.328 0.059 0.000 1.048 26 H CA 1.981 58.047 56.048 0.030 0.000 1.353 26 H CB -0.002 29.749 29.762 -0.020 0.000 1.414 26 H HN 0.638 nan 8.280 nan 0.000 0.536 27 Q N 0.749 120.654 119.800 0.175 0.000 2.084 27 Q HA -0.093 4.241 4.340 -0.010 0.000 0.202 27 Q C 2.377 178.424 176.000 0.079 0.000 0.978 27 Q CA 1.458 57.338 55.803 0.128 0.000 0.844 27 Q CB -0.214 28.594 28.738 0.116 0.000 0.898 27 Q HN 0.417 nan 8.270 nan 0.000 0.426 28 G N 0.752 109.589 108.800 0.061 0.000 2.432 28 G HA2 -0.224 3.731 3.960 -0.010 0.000 0.219 28 G HA3 -0.224 3.731 3.960 -0.010 0.000 0.219 28 G C 1.218 176.146 174.900 0.045 0.000 1.135 28 G CA 0.634 45.762 45.100 0.046 0.000 0.767 28 G HN 0.299 nan 8.290 nan 0.000 0.550 29 K N -0.276 120.156 120.400 0.054 0.000 2.525 29 K HA 0.251 4.565 4.320 -0.010 0.000 0.192 29 K C 1.596 178.233 176.600 0.061 0.000 1.029 29 K CA 0.438 56.766 56.287 0.068 0.000 1.029 29 K CB 0.161 32.725 32.500 0.107 0.000 0.814 29 K HN 0.341 nan 8.250 nan 0.000 0.503 30 G N 1.675 110.503 108.800 0.047 0.000 2.179 30 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.220 30 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.220 30 G C -0.134 174.757 174.900 -0.015 0.000 0.990 30 G CA -0.280 44.833 45.100 0.021 0.000 0.646 30 G HN 0.261 nan 8.290 nan 0.000 0.517 31 K N 0.989 121.372 120.400 -0.028 0.000 2.379 31 K HA 0.347 4.661 4.320 -0.010 0.000 0.284 31 K C -0.956 175.568 176.600 -0.127 0.000 1.044 31 K CA -0.161 56.023 56.287 -0.172 0.000 0.974 31 K CB 0.387 32.696 32.500 -0.319 0.000 0.962 31 K HN 0.058 nan 8.250 nan 0.000 0.474 32 D N 4.665 124.957 120.400 -0.180 0.000 2.462 32 D HA 0.088 4.723 4.640 -0.010 0.000 0.249 32 D C -0.132 176.103 176.300 -0.108 0.000 1.117 32 D CA -0.338 53.619 54.000 -0.071 0.000 0.900 32 D CB 0.280 41.054 40.800 -0.043 0.000 1.039 32 D HN 0.489 nan 8.370 nan 0.000 0.516 33 Y N 1.304 121.535 120.300 -0.115 0.000 2.457 33 Y HA -0.090 4.454 4.550 -0.010 0.000 0.292 33 Y C 2.319 178.105 175.900 -0.189 0.000 1.125 33 Y CA 0.772 58.782 58.100 -0.150 0.000 1.254 33 Y CB -0.087 38.279 38.460 -0.156 0.000 1.012 33 Y HN 0.619 nan 8.280 nan 0.000 0.555 34 H N 0.794 119.654 119.070 -0.349 0.000 2.326 34 H HA -0.135 4.416 4.556 -0.009 0.000 0.301 34 H C 2.414 177.615 175.328 -0.212 0.000 1.081 34 H CA 1.581 57.254 56.048 -0.626 0.000 1.334 34 H CB 0.048 29.454 29.762 -0.592 0.000 1.385 34 H HN 0.257 nan 8.280 nan 0.000 0.504 35 R N 0.726 121.186 120.500 -0.066 0.000 2.081 35 R HA -0.115 4.220 4.340 -0.010 0.000 0.235 35 R C 2.236 178.480 176.300 -0.093 0.000 1.131 35 R CA 1.692 57.747 56.100 -0.075 0.000 0.960 35 R CB 0.000 30.292 30.300 -0.013 0.000 0.856 35 R HN 0.502 nan 8.270 nan 0.000 0.436 36 E N -0.188 119.977 120.200 -0.058 0.000 2.110 36 E HA -0.167 4.177 4.350 -0.010 0.000 0.193 36 E C 1.930 178.548 176.600 0.029 0.000 0.988 36 E CA 1.084 57.477 56.400 -0.013 0.000 0.804 36 E CB -0.077 29.648 29.700 0.042 0.000 0.745 36 E HN 0.449 nan 8.360 nan 0.000 0.458 37 A N 1.557 124.430 122.820 0.089 0.000 1.902 37 A HA -0.104 4.210 4.320 -0.010 0.000 0.217 37 A C 2.397 179.977 177.584 -0.007 0.000 1.181 37 A CA 1.616 53.713 52.037 0.100 0.000 0.623 37 A CB -0.580 18.531 19.000 0.184 0.000 0.818 37 A HN 0.290 nan 8.150 nan 0.000 0.443 38 A N 0.221 122.959 122.820 -0.137 0.000 1.877 38 A HA -0.199 4.115 4.320 -0.010 0.000 0.216 38 A C 1.771 179.314 177.584 -0.067 0.000 1.186 38 A CA 1.936 53.891 52.037 -0.138 0.000 0.620 38 A CB -0.643 18.230 19.000 -0.211 0.000 0.822 38 A HN 0.458 nan 8.150 nan 0.000 0.443 39 D N -0.080 120.284 120.400 -0.060 0.000 2.123 39 D HA -0.129 4.505 4.640 -0.010 0.000 0.196 39 D C 1.926 178.218 176.300 -0.014 0.000 0.992 39 D CA 0.905 54.880 54.000 -0.041 0.000 0.833 39 D CB -0.379 40.389 40.800 -0.052 0.000 0.954 39 D HN 0.415 nan 8.370 nan 0.000 0.455 40 L N 0.456 121.678 121.223 -0.002 0.000 2.056 40 L HA -0.150 4.184 4.340 -0.010 0.000 0.207 40 L C 2.372 179.310 176.870 0.113 0.000 1.078 40 L CA 1.142 55.998 54.840 0.028 0.000 0.749 40 L CB -0.250 41.807 42.059 -0.002 0.000 0.901 40 L HN -0.010 nan 8.230 nan 0.000 0.433 41 A N -0.457 122.446 122.820 0.138 0.000 1.930 41 A HA -0.151 4.164 4.320 -0.010 0.000 0.217 41 A C 2.427 180.050 177.584 0.064 0.000 1.175 41 A CA 1.562 53.704 52.037 0.175 0.000 0.627 41 A CB -0.583 18.398 19.000 -0.032 0.000 0.815 41 A HN 0.466 nan 8.150 nan 0.000 0.443 42 A N -0.394 122.433 122.820 0.011 0.000 1.898 42 A HA 0.001 4.315 4.320 -0.010 0.000 0.216 42 A C 2.113 179.704 177.584 0.012 0.000 1.181 42 A CA 1.647 53.678 52.037 -0.011 0.000 0.620 42 A CB -0.622 18.359 19.000 -0.032 0.000 0.819 42 A HN 0.702 nan 8.150 nan 0.000 0.442 43 L N -0.002 121.243 121.223 0.036 0.000 2.042 43 L HA -0.120 4.214 4.340 -0.010 0.000 0.210 43 L C 2.356 179.316 176.870 0.151 0.000 1.076 43 L CA 1.975 56.856 54.840 0.068 0.000 0.749 43 L CB -0.584 41.524 42.059 0.082 0.000 0.893 43 L HN 0.143 nan 8.230 nan 0.000 0.432 44 V N 0.076 120.098 119.914 0.180 0.000 2.343 44 V HA -0.264 3.850 4.120 -0.010 0.000 0.247 44 V C 2.726 178.940 176.094 0.199 0.000 1.051 44 V CA 2.079 64.519 62.300 0.234 0.000 1.036 44 V CB -0.664 31.350 31.823 0.317 0.000 0.654 44 V HN 0.469 nan 8.190 nan 0.000 0.451 45 R N -0.569 120.013 120.500 0.138 0.000 2.189 45 R HA -0.097 4.237 4.340 -0.010 0.000 0.218 45 R C 2.418 178.727 176.300 0.015 0.000 1.074 45 R CA 0.865 57.009 56.100 0.073 0.000 0.991 45 R CB -0.289 30.018 30.300 0.012 0.000 0.883 45 R HN 0.367 nan 8.270 nan 0.000 0.457 46 R N 0.143 120.618 120.500 -0.042 0.000 2.083 46 R HA -0.151 4.183 4.340 -0.010 0.000 0.237 46 R C 1.495 177.679 176.300 -0.193 0.000 1.137 46 R CA 1.808 57.804 56.100 -0.173 0.000 0.951 46 R CB -0.135 29.959 30.300 -0.345 0.000 0.851 46 R HN 0.383 nan 8.270 nan 0.000 0.434 47 H N -2.680 116.416 119.070 0.043 0.000 2.525 47 H HA 0.238 4.788 4.556 -0.011 0.000 0.275 47 H C -0.011 175.350 175.328 0.055 0.000 0.984 47 H CA 0.848 56.924 56.048 0.046 0.000 1.264 47 H CB 0.679 30.472 29.762 0.051 0.000 1.432 47 H HN -0.006 nan 8.280 nan 0.000 0.549 48 S N 0.240 116.037 115.700 0.161 0.000 2.293 48 S HA 0.198 4.662 4.470 -0.010 0.000 0.154 48 S C -2.295 172.368 174.600 0.104 0.000 1.602 48 S CA -1.396 56.882 58.200 0.130 0.000 1.260 48 S CB 0.270 63.557 63.200 0.146 0.000 1.270 48 S HN -0.088 nan 8.310 nan 0.000 0.416 49 P HA -0.127 nan 4.420 nan 0.000 0.218 49 P C 0.845 178.175 177.300 0.050 0.000 1.146 49 P CA 1.085 64.211 63.100 0.043 0.000 0.813 49 P CB 0.097 31.811 31.700 0.023 0.000 0.778 50 K N -1.338 119.101 120.400 0.064 0.000 2.410 50 K HA 0.347 4.661 4.320 -0.010 0.000 0.200 50 K C 0.448 177.108 176.600 0.100 0.000 1.023 50 K CA -0.634 55.691 56.287 0.063 0.000 1.149 50 K CB -1.278 31.253 32.500 0.051 0.000 0.859 50 K HN -0.078 nan 8.250 nan 0.000 0.514 51 A N 0.860 123.770 122.820 0.150 0.000 2.540 51 A HA 0.470 4.785 4.320 -0.010 0.000 0.239 51 A C 0.934 178.706 177.584 0.314 0.000 1.061 51 A CA 0.502 52.684 52.037 0.241 0.000 0.758 51 A CB 0.239 19.455 19.000 0.360 0.000 0.991 51 A HN 0.482 nan 8.150 nan 0.000 0.502 52 A N 1.759 124.756 122.820 0.294 0.000 2.242 52 A HA 0.526 4.840 4.320 -0.010 0.000 0.205 52 A C 0.801 178.559 177.584 0.290 0.000 1.353 52 A CA 0.930 53.124 52.037 0.261 0.000 1.005 52 A CB -0.047 19.035 19.000 0.138 0.000 1.127 52 A HN 1.746 nan 8.150 nan 0.000 0.498 53 S N -0.984 114.847 115.700 0.217 0.000 2.564 53 S HA 0.780 5.244 4.470 -0.010 0.000 0.274 53 S C -1.143 173.464 174.600 0.011 0.000 1.124 53 S CA -0.590 57.713 58.200 0.171 0.000 0.869 53 S CB 1.583 64.900 63.200 0.195 0.000 1.105 53 S HN 0.829 nan 8.310 nan 0.000 0.472 54 L N 1.657 122.869 121.223 -0.019 0.000 2.482 54 L HA 0.751 5.086 4.340 -0.010 0.000 0.263 54 L C -2.135 174.531 176.870 -0.339 0.000 0.957 54 L CA -0.976 53.701 54.840 -0.272 0.000 0.836 54 L CB 1.944 43.618 42.059 -0.640 0.000 1.324 54 L HN 0.856 nan 8.230 nan 0.000 0.406 55 L N 3.720 124.572 121.223 -0.617 0.000 2.305 55 L HA 0.548 4.882 4.340 -0.010 0.000 0.284 55 L C -1.111 175.460 176.870 -0.499 0.000 1.013 55 L CA 0.114 54.458 54.840 -0.827 0.000 0.819 55 L CB 1.405 42.651 42.059 -1.355 0.000 1.227 55 L HN 0.585 nan 8.230 nan 0.000 0.417 56 D N 3.949 124.125 120.400 -0.374 0.000 2.373 56 D HA 0.352 4.986 4.640 -0.010 0.000 0.227 56 D C -0.904 175.210 176.300 -0.309 0.000 1.091 56 D CA -0.070 53.757 54.000 -0.289 0.000 0.840 56 D CB 1.277 41.979 40.800 -0.163 0.000 1.060 56 D HN 0.326 nan 8.370 nan 0.000 0.502 57 V N 3.182 122.872 119.914 -0.373 0.000 2.509 57 V HA 0.547 4.662 4.120 -0.010 0.000 0.284 57 V C 0.752 176.712 176.094 -0.223 0.000 1.047 57 V CA -0.240 61.829 62.300 -0.385 0.000 0.952 57 V CB 0.985 32.487 31.823 -0.534 0.000 0.988 57 V HN 0.895 nan 8.190 nan 0.000 0.469 58 A N 3.071 125.781 122.820 -0.183 0.000 2.739 58 A HA -0.214 4.100 4.320 -0.010 0.000 0.296 58 A C 1.289 178.806 177.584 -0.112 0.000 1.488 58 A CA 0.732 52.692 52.037 -0.127 0.000 0.746 58 A CB -2.069 16.896 19.000 -0.059 0.000 1.047 58 A HN 1.847 nan 8.150 nan 0.000 0.477 59 C N -1.804 117.420 119.300 -0.125 0.000 2.491 59 C HA 0.464 4.918 4.460 -0.010 0.000 0.277 59 C C 2.407 177.338 174.990 -0.098 0.000 1.455 59 C CA 0.336 59.307 59.018 -0.078 0.000 1.758 59 C CB -1.621 26.061 27.740 -0.096 0.000 1.745 59 C HN 2.673 nan 8.230 nan 0.000 0.558 60 G N 1.838 110.530 108.800 -0.180 0.000 2.591 60 G HA2 -0.378 3.576 3.960 -0.010 0.000 0.298 60 G HA3 -0.378 3.576 3.960 -0.010 0.000 0.298 60 G C 0.881 175.634 174.900 -0.246 0.000 1.195 60 G CA 2.036 46.959 45.100 -0.293 0.000 0.989 60 G HN 1.283 nan 8.290 nan 0.000 0.551 61 T N -0.983 113.415 114.554 -0.259 0.000 3.194 61 T HA 0.449 4.793 4.350 -0.010 0.000 0.251 61 T C 2.206 176.817 174.700 -0.148 0.000 1.132 61 T CA 1.414 63.409 62.100 -0.176 0.000 1.028 61 T CB -0.066 68.732 68.868 -0.117 0.000 0.976 61 T HN 2.740 nan 8.240 nan 0.000 0.535 62 G N 1.359 110.077 108.800 -0.137 0.000 2.147 62 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.244 62 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.244 62 G C 0.798 175.611 174.900 -0.145 0.000 1.005 62 G CA 0.372 45.405 45.100 -0.112 0.000 0.713 62 G HN 0.382 nan 8.290 nan 0.000 0.515 63 M N -0.783 118.656 119.600 -0.268 0.000 2.156 63 M HA 0.027 4.501 4.480 -0.010 0.000 0.264 63 M C 2.097 178.292 176.300 -0.175 0.000 1.067 63 M CA 2.032 57.076 55.300 -0.427 0.000 1.131 63 M CB -1.104 30.771 32.600 -1.209 0.000 1.368 63 M HN 0.532 nan 8.290 nan 0.000 0.416 64 H N 0.015 119.116 119.070 0.051 0.000 2.353 64 H HA -0.043 4.506 4.556 -0.011 0.000 0.300 64 H C 2.192 177.582 175.328 0.103 0.000 1.090 64 H CA 1.276 57.446 56.048 0.204 0.000 1.327 64 H CB -0.049 29.824 29.762 0.185 0.000 1.383 64 H HN 0.207 nan 8.280 nan 0.000 0.508 65 L N 0.292 121.600 121.223 0.142 0.000 2.042 65 L HA -0.227 4.108 4.340 -0.010 0.000 0.210 65 L C 2.732 179.619 176.870 0.027 0.000 1.076 65 L CA 1.208 56.083 54.840 0.059 0.000 0.749 65 L CB -0.337 41.718 42.059 -0.006 0.000 0.893 65 L HN 0.289 nan 8.230 nan 0.000 0.432 66 R N -0.696 119.773 120.500 -0.051 0.000 2.091 66 R HA -0.186 4.148 4.340 -0.010 0.000 0.238 66 R C 2.233 178.433 176.300 -0.167 0.000 1.136 66 R CA 1.563 57.570 56.100 -0.155 0.000 0.959 66 R CB -0.239 29.889 30.300 -0.287 0.000 0.856 66 R HN 0.497 nan 8.270 nan 0.000 0.437 67 H N 0.126 119.244 119.070 0.081 0.000 2.448 67 H HA 0.003 4.554 4.556 -0.009 0.000 0.292 67 H C 2.201 177.588 175.328 0.099 0.000 1.035 67 H CA 0.985 57.092 56.048 0.099 0.000 1.349 67 H CB 0.049 29.878 29.762 0.111 0.000 1.425 67 H HN 0.208 nan 8.280 nan 0.000 0.539 68 L N 0.491 121.860 121.223 0.243 0.000 2.201 68 L HA -0.083 4.251 4.340 -0.010 0.000 0.212 68 L C 2.710 179.733 176.870 0.256 0.000 1.105 68 L CA 0.682 55.686 54.840 0.274 0.000 0.775 68 L CB -0.368 41.849 42.059 0.264 0.000 0.913 68 L HN 0.182 nan 8.230 nan 0.000 0.440 69 A N -0.437 122.479 122.820 0.159 0.000 2.076 69 A HA -0.212 4.103 4.320 -0.010 0.000 0.220 69 A C 1.737 179.380 177.584 0.099 0.000 1.160 69 A CA 1.689 53.800 52.037 0.124 0.000 0.653 69 A CB -0.363 18.674 19.000 0.063 0.000 0.801 69 A HN 0.360 nan 8.150 nan 0.000 0.455 70 D N -0.778 119.675 120.400 0.089 0.000 2.347 70 D HA 0.040 4.674 4.640 -0.010 0.000 0.213 70 D C 1.450 177.750 176.300 -0.001 0.000 0.985 70 D CA 1.035 55.068 54.000 0.055 0.000 0.879 70 D CB 0.278 41.127 40.800 0.083 0.000 0.919 70 D HN 0.406 nan 8.370 nan 0.000 0.526 71 S N -0.803 114.877 115.700 -0.034 0.000 2.524 71 S HA 0.182 4.646 4.470 -0.010 0.000 0.222 71 S C 0.207 174.527 174.600 -0.466 0.000 1.040 71 S CA -0.301 57.740 58.200 -0.265 0.000 0.915 71 S CB 0.976 63.939 63.200 -0.394 0.000 0.831 71 S HN 0.005 nan 8.310 nan 0.000 0.492 72 F N 0.437 120.408 119.950 0.036 0.000 2.532 72 F HA 0.569 5.091 4.527 -0.009 0.000 0.321 72 F C 1.369 177.195 175.800 0.044 0.000 1.089 72 F CA -0.991 57.035 58.000 0.043 0.000 0.926 72 F CB 1.176 40.207 39.000 0.052 0.000 1.168 72 F HN 0.058 nan 8.300 nan 0.000 0.459 73 G N 0.800 109.734 108.800 0.224 0.000 2.418 73 G HA2 -0.003 3.951 3.960 -0.010 0.000 0.217 73 G HA3 -0.003 3.951 3.960 -0.010 0.000 0.217 73 G C 0.182 175.166 174.900 0.139 0.000 1.158 73 G CA 0.823 46.006 45.100 0.138 0.000 0.771 73 G HN 0.505 nan 8.290 nan 0.000 0.545 74 T N -0.274 114.385 114.554 0.175 0.000 2.881 74 T HA 0.522 4.866 4.350 -0.010 0.000 0.290 74 T C -0.671 174.129 174.700 0.166 0.000 1.000 74 T CA -0.409 61.781 62.100 0.150 0.000 0.978 74 T CB 2.283 71.234 68.868 0.138 0.000 0.997 74 T HN 0.474 nan 8.240 nan 0.000 0.443 75 V N 0.608 120.596 119.914 0.123 0.000 2.914 75 V HA 0.972 5.086 4.120 -0.010 0.000 0.314 75 V C -0.836 175.289 176.094 0.051 0.000 1.084 75 V CA -0.940 61.401 62.300 0.070 0.000 0.963 75 V CB 2.105 33.958 31.823 0.050 0.000 1.025 75 V HN 0.937 nan 8.190 nan 0.000 0.432 76 E N 0.874 121.057 120.200 -0.028 0.000 2.412 76 E HA 0.772 5.116 4.350 -0.010 0.000 0.279 76 E C -0.614 175.899 176.600 -0.146 0.000 0.984 76 E CA -0.205 56.174 56.400 -0.034 0.000 0.788 76 E CB 2.304 32.056 29.700 0.088 0.000 1.277 76 E HN 1.327 nan 8.360 nan 0.000 0.455 77 G N 1.084 109.820 108.800 -0.108 0.000 2.605 77 G HA2 0.664 4.618 3.960 -0.010 0.000 0.296 77 G HA3 0.664 4.618 3.960 -0.010 0.000 0.296 77 G C -1.879 172.963 174.900 -0.096 0.000 1.304 77 G CA -0.675 44.341 45.100 -0.141 0.000 0.941 77 G HN 0.446 nan 8.290 nan 0.000 0.475 78 L N 0.043 121.154 121.223 -0.186 0.000 2.436 78 L HA 0.899 5.234 4.340 -0.010 0.000 0.268 78 L C -1.240 175.521 176.870 -0.182 0.000 0.974 78 L CA -0.624 54.094 54.840 -0.202 0.000 0.826 78 L CB 2.419 44.175 42.059 -0.505 0.000 1.291 78 L HN 0.606 nan 8.230 nan 0.000 0.406 79 E N 3.277 123.419 120.200 -0.097 0.000 2.335 79 E HA 0.270 4.614 4.350 -0.010 0.000 0.280 79 E C -0.883 175.733 176.600 0.027 0.000 0.918 79 E CA -0.577 55.776 56.400 -0.078 0.000 0.765 79 E CB 1.759 31.401 29.700 -0.097 0.000 1.218 79 E HN 0.578 nan 8.360 nan 0.000 0.425 80 L N 2.777 123.998 121.223 -0.004 0.000 2.131 80 L HA 0.312 4.646 4.340 -0.010 0.000 0.206 80 L C 0.638 177.609 176.870 0.168 0.000 1.087 80 L CA 1.307 56.178 54.840 0.051 0.000 0.767 80 L CB -0.011 42.038 42.059 -0.016 0.000 0.917 80 L HN 0.440 nan 8.230 nan 0.000 0.441 81 S N -0.674 115.061 115.700 0.058 0.000 2.452 81 S HA 0.459 4.924 4.470 -0.010 0.000 0.284 81 S C 1.380 175.948 174.600 -0.053 0.000 1.171 81 S CA -0.117 58.110 58.200 0.045 0.000 1.064 81 S CB 1.279 64.484 63.200 0.009 0.000 0.967 81 S HN 0.442 nan 8.310 nan 0.000 0.484 82 A N 4.572 127.321 122.820 -0.118 0.000 1.940 82 A HA -0.081 4.233 4.320 -0.010 0.000 0.219 82 A C 1.713 179.185 177.584 -0.187 0.000 1.176 82 A CA 1.853 53.684 52.037 -0.343 0.000 0.631 82 A CB -0.600 18.216 19.000 -0.306 0.000 0.814 82 A HN 0.838 nan 8.150 nan 0.000 0.446 83 D N -0.564 119.775 120.400 -0.101 0.000 2.149 83 D HA -0.092 4.542 4.640 -0.010 0.000 0.201 83 D C 2.037 178.285 176.300 -0.086 0.000 0.972 83 D CA 0.969 54.922 54.000 -0.078 0.000 0.835 83 D CB -0.297 40.478 40.800 -0.042 0.000 0.966 83 D HN 0.319 nan 8.370 nan 0.000 0.476 84 M N 0.147 119.689 119.600 -0.097 0.000 2.086 84 M HA -0.083 4.391 4.480 -0.010 0.000 0.261 84 M C 2.259 178.472 176.300 -0.143 0.000 1.067 84 M CA 0.739 55.953 55.300 -0.143 0.000 1.116 84 M CB -0.926 31.543 32.600 -0.218 0.000 1.348 84 M HN 0.080 nan 8.290 nan 0.000 0.407 85 L N 1.071 122.206 121.223 -0.146 0.000 2.079 85 L HA -0.086 4.249 4.340 -0.010 0.000 0.210 85 L C 2.524 179.316 176.870 -0.131 0.000 1.081 85 L CA 2.080 56.834 54.840 -0.144 0.000 0.752 85 L CB -0.957 40.998 42.059 -0.173 0.000 0.896 85 L HN 0.239 nan 8.230 nan 0.000 0.433 86 A N -0.289 122.454 122.820 -0.128 0.000 1.902 86 A HA -0.187 4.127 4.320 -0.010 0.000 0.217 86 A C 2.261 179.793 177.584 -0.085 0.000 1.181 86 A CA 2.131 54.107 52.037 -0.102 0.000 0.623 86 A CB -0.853 18.092 19.000 -0.092 0.000 0.818 86 A HN 0.530 nan 8.150 nan 0.000 0.443 87 I N -0.349 120.170 120.570 -0.085 0.000 2.252 87 I HA -0.251 3.914 4.170 -0.010 0.000 0.245 87 I C 2.967 179.034 176.117 -0.083 0.000 1.102 87 I CA 0.996 62.252 61.300 -0.074 0.000 1.385 87 I CB -0.356 37.604 38.000 -0.067 0.000 1.064 87 I HN 0.346 nan 8.210 nan 0.000 0.414 88 A N 0.908 123.668 122.820 -0.100 0.000 1.902 88 A HA -0.210 4.105 4.320 -0.010 0.000 0.217 88 A C 2.405 179.935 177.584 -0.090 0.000 1.181 88 A CA 1.551 53.527 52.037 -0.102 0.000 0.623 88 A CB -0.563 18.369 19.000 -0.113 0.000 0.818 88 A HN 0.315 nan 8.150 nan 0.000 0.443 89 R N -0.916 119.531 120.500 -0.088 0.000 2.075 89 R HA -0.054 4.280 4.340 -0.010 0.000 0.232 89 R C 2.479 178.739 176.300 -0.066 0.000 1.126 89 R CA 1.392 57.444 56.100 -0.079 0.000 0.963 89 R CB -0.290 29.961 30.300 -0.082 0.000 0.858 89 R HN 0.472 nan 8.270 nan 0.000 0.435 90 R N 0.178 120.640 120.500 -0.063 0.000 2.105 90 R HA -0.153 4.181 4.340 -0.010 0.000 0.239 90 R C 2.337 178.604 176.300 -0.055 0.000 1.135 90 R CA 1.492 57.560 56.100 -0.053 0.000 0.967 90 R CB -0.219 30.051 30.300 -0.049 0.000 0.861 90 R HN 0.146 nan 8.270 nan 0.000 0.442 91 R N 0.360 120.821 120.500 -0.066 0.000 2.193 91 R HA 0.009 4.343 4.340 -0.010 0.000 0.213 91 R C -0.018 176.240 176.300 -0.071 0.000 1.055 91 R CA 0.920 56.976 56.100 -0.073 0.000 0.995 91 R CB 0.345 30.591 30.300 -0.090 0.000 0.893 91 R HN 0.111 nan 8.270 nan 0.000 0.459 92 N N 0.809 119.470 118.700 -0.066 0.000 2.765 92 N HA 0.136 4.870 4.740 -0.010 0.000 0.277 92 N C -2.345 173.136 175.510 -0.048 0.000 1.750 92 N CA -0.993 52.023 53.050 -0.057 0.000 0.827 92 N CB 1.914 40.365 38.487 -0.059 0.000 1.200 92 N HN 0.207 nan 8.380 nan 0.000 0.494 93 P HA 0.015 nan 4.420 nan 0.000 0.229 93 P C 0.178 177.460 177.300 -0.029 0.000 1.160 93 P CA 0.957 64.035 63.100 -0.037 0.000 0.777 93 P CB 0.583 32.264 31.700 -0.031 0.000 0.814 94 D N -0.451 119.936 120.400 -0.022 0.000 2.349 94 D HA 0.210 4.844 4.640 -0.010 0.000 0.214 94 D C 0.875 177.169 176.300 -0.009 0.000 1.063 94 D CA 0.126 54.118 54.000 -0.012 0.000 0.847 94 D CB 0.531 41.329 40.800 -0.003 0.000 0.933 94 D HN 0.143 nan 8.370 nan 0.000 0.513 95 A N 0.359 123.167 122.820 -0.020 0.000 2.311 95 A HA 0.550 4.864 4.320 -0.010 0.000 0.334 95 A C -0.044 177.509 177.584 -0.051 0.000 1.139 95 A CA -0.528 51.498 52.037 -0.019 0.000 0.830 95 A CB 1.442 20.430 19.000 -0.020 0.000 1.234 95 A HN -0.055 nan 8.150 nan 0.000 0.483 96 V N 1.327 121.205 119.914 -0.060 0.000 2.461 96 V HA 0.371 4.485 4.120 -0.010 0.000 0.275 96 V C -0.712 175.238 176.094 -0.239 0.000 1.047 96 V CA 0.008 62.212 62.300 -0.160 0.000 0.955 96 V CB 0.629 32.355 31.823 -0.161 0.000 0.988 96 V HN 0.610 nan 8.190 nan 0.000 0.471 97 L N 5.604 126.655 121.223 -0.286 0.000 2.372 97 L HA 0.499 4.833 4.340 -0.010 0.000 0.274 97 L C -0.160 176.562 176.870 -0.248 0.000 0.988 97 L CA -0.190 54.514 54.840 -0.226 0.000 0.833 97 L CB 1.442 43.421 42.059 -0.134 0.000 1.236 97 L HN 0.587 nan 8.230 nan 0.000 0.410 98 H N 1.856 120.904 119.070 -0.038 0.000 2.487 98 H HA 0.231 4.763 4.556 -0.040 0.000 0.333 98 H C -0.707 174.637 175.328 0.027 0.000 1.114 98 H CA -0.384 55.663 56.048 -0.001 0.000 1.310 98 H CB 1.576 31.327 29.762 -0.019 0.000 1.462 98 H HN 0.599 nan 8.280 nan 0.000 0.516 99 H N 1.485 120.589 119.070 0.058 0.000 2.705 99 H HA 0.412 4.961 4.556 -0.013 0.000 0.291 99 H C -0.192 175.146 175.328 0.016 0.000 1.085 99 H CA -0.425 55.627 56.048 0.008 0.000 1.357 99 H CB 0.226 29.989 29.762 0.002 0.000 1.419 99 H HN 0.913 nan 8.280 nan 0.000 0.462 100 G N 3.658 112.428 108.800 -0.050 0.000 2.430 100 G HA2 0.042 3.996 3.960 -0.010 0.000 0.300 100 G HA3 0.042 3.996 3.960 -0.010 0.000 0.300 100 G C -1.936 172.903 174.900 -0.101 0.000 1.330 100 G CA -0.693 44.343 45.100 -0.106 0.000 0.813 100 G HN 0.547 nan 8.290 nan 0.000 0.487 101 D N 0.219 120.590 120.400 -0.050 0.000 2.502 101 D HA 0.323 4.957 4.640 -0.010 0.000 0.249 101 D C 1.718 178.065 176.300 0.079 0.000 1.092 101 D CA -0.662 53.335 54.000 -0.006 0.000 0.839 101 D CB 1.799 42.604 40.800 0.010 0.000 1.264 101 D HN 0.508 nan 8.370 nan 0.000 0.511 102 M N 2.790 122.426 119.600 0.059 0.000 2.358 102 M HA -0.068 4.406 4.480 -0.010 0.000 0.264 102 M C 1.062 177.528 176.300 0.277 0.000 1.064 102 M CA 1.157 56.581 55.300 0.205 0.000 1.093 102 M CB 0.044 32.780 32.600 0.226 0.000 1.401 102 M HN 0.137 nan 8.290 nan 0.000 0.440 103 R N 1.215 121.797 120.500 0.136 0.000 2.189 103 R HA -0.062 4.273 4.340 -0.010 0.000 0.218 103 R C 0.363 176.695 176.300 0.053 0.000 1.074 103 R CA 1.417 57.548 56.100 0.052 0.000 0.991 103 R CB -0.093 30.221 30.300 0.023 0.000 0.883 103 R HN 0.743 nan 8.270 nan 0.000 0.457 104 D N -1.067 119.410 120.400 0.127 0.000 2.672 104 D HA -0.044 4.590 4.640 -0.010 0.000 0.287 104 D C -0.047 176.302 176.300 0.080 0.000 1.559 104 D CA -0.652 53.382 54.000 0.057 0.000 0.796 104 D CB -0.807 40.010 40.800 0.029 0.000 1.181 104 D HN 0.056 nan 8.370 nan 0.000 0.458 105 F N 0.700 120.645 119.950 -0.008 0.000 2.444 105 F HA 0.685 5.197 4.527 -0.025 0.000 0.331 105 F C 0.193 176.040 175.800 0.078 0.000 1.167 105 F CA -0.989 57.001 58.000 -0.016 0.000 1.262 105 F CB 1.050 39.994 39.000 -0.092 0.000 1.196 105 F HN -0.097 nan 8.300 nan 0.000 0.583 106 S N 3.329 119.078 115.700 0.082 0.000 2.737 106 S HA 0.453 4.917 4.470 -0.010 0.000 0.269 106 S C -0.224 174.487 174.600 0.186 0.000 1.150 106 S CA -0.772 57.480 58.200 0.086 0.000 1.077 106 S CB 0.205 63.404 63.200 -0.002 0.000 1.075 106 S HN 0.821 nan 8.310 nan 0.000 0.476 107 L N 3.616 125.091 121.223 0.419 0.000 2.616 107 L HA 0.361 4.695 4.340 -0.010 0.000 0.229 107 L C 1.804 178.763 176.870 0.149 0.000 1.110 107 L CA 0.284 55.263 54.840 0.232 0.000 0.884 107 L CB -0.218 42.016 42.059 0.293 0.000 1.115 107 L HN 0.939 nan 8.230 nan 0.000 0.481 108 G N 2.092 110.929 108.800 0.063 0.000 2.168 108 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.257 108 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.257 108 G C 0.290 175.172 174.900 -0.029 0.000 0.997 108 G CA 0.794 45.886 45.100 -0.015 0.000 0.708 108 G HN 0.578 nan 8.290 nan 0.000 0.520 109 R N -2.061 118.433 120.500 -0.010 0.000 2.734 109 R HA 0.816 5.151 4.340 -0.010 0.000 0.271 109 R C -0.622 175.611 176.300 -0.112 0.000 1.021 109 R CA -1.286 54.750 56.100 -0.107 0.000 0.893 109 R CB 1.233 31.432 30.300 -0.169 0.000 1.244 109 R HN 0.165 nan 8.270 nan 0.000 0.464 110 R N 0.544 120.893 120.500 -0.251 0.000 2.832 110 R HA 0.590 4.924 4.340 -0.010 0.000 0.271 110 R C -1.142 174.912 176.300 -0.410 0.000 0.996 110 R CA -0.716 55.306 56.100 -0.130 0.000 0.977 110 R CB 1.515 31.787 30.300 -0.047 0.000 1.168 110 R HN 0.355 nan 8.270 nan 0.000 0.482 111 F N -1.159 118.825 119.950 0.057 0.000 2.603 111 F HA 0.280 4.843 4.527 0.060 0.000 0.317 111 F C 1.194 176.999 175.800 0.009 0.000 1.066 111 F CA -0.850 57.166 58.000 0.026 0.000 0.941 111 F CB 2.109 41.112 39.000 0.004 0.000 1.291 111 F HN 0.442 nan 8.300 nan 0.000 0.472 112 S N 0.530 116.329 115.700 0.165 0.000 2.399 112 S HA 0.160 4.624 4.470 -0.010 0.000 0.231 112 S C 0.539 175.181 174.600 0.070 0.000 1.022 112 S CA 1.123 59.387 58.200 0.107 0.000 0.983 112 S CB -0.136 63.137 63.200 0.121 0.000 0.803 112 S HN 0.650 nan 8.310 nan 0.000 0.480 113 A N 0.680 123.504 122.820 0.007 0.000 2.486 113 A HA 0.680 4.994 4.320 -0.010 0.000 0.300 113 A C -1.146 176.378 177.584 -0.101 0.000 1.048 113 A CA -0.554 51.441 52.037 -0.071 0.000 0.696 113 A CB 1.568 20.434 19.000 -0.223 0.000 1.278 113 A HN 0.058 nan 8.150 nan 0.000 0.405 114 V N 2.394 122.249 119.914 -0.099 0.000 2.407 114 V HA 0.665 4.780 4.120 -0.010 0.000 0.291 114 V C 0.225 176.158 176.094 -0.269 0.000 1.018 114 V CA -0.105 62.066 62.300 -0.214 0.000 0.842 114 V CB 1.544 33.282 31.823 -0.142 0.000 0.996 114 V HN 1.128 nan 8.190 nan 0.000 0.426 115 T N 0.591 114.946 114.554 -0.332 0.000 2.912 115 T HA 0.654 4.999 4.350 -0.010 0.000 0.288 115 T C -0.605 173.887 174.700 -0.347 0.000 1.030 115 T CA -0.799 61.136 62.100 -0.275 0.000 1.020 115 T CB 1.789 70.522 68.868 -0.225 0.000 1.056 115 T HN 0.740 nan 8.240 nan 0.000 0.480 116 C N 5.315 124.480 119.300 -0.224 0.000 2.781 116 C HA 0.650 5.104 4.460 -0.010 0.000 0.348 116 C C -0.997 173.991 174.990 -0.003 0.000 1.051 116 C CA -0.678 58.248 59.018 -0.153 0.000 1.347 116 C CB -0.394 27.247 27.740 -0.165 0.000 1.846 116 C HN 0.941 nan 8.230 nan 0.000 0.473 117 M N 4.789 124.403 119.600 0.023 0.000 2.598 117 M HA 0.535 5.009 4.480 -0.010 0.000 0.317 117 M C 0.276 176.733 176.300 0.261 0.000 1.201 117 M CA -0.897 54.455 55.300 0.087 0.000 0.971 117 M CB 0.780 33.377 32.600 -0.006 0.000 1.657 117 M HN 0.715 nan 8.290 nan 0.000 0.470 118 F N 1.620 121.603 119.950 0.056 0.000 3.071 118 F HA -0.301 4.219 4.527 -0.011 0.000 0.295 118 F C 0.494 176.353 175.800 0.100 0.000 0.919 118 F CA 1.025 59.064 58.000 0.066 0.000 1.050 118 F CB -2.000 37.060 39.000 0.099 0.000 1.040 118 F HN 0.835 nan 8.300 nan 0.000 0.692 119 S N -1.930 113.873 115.700 0.171 0.000 3.228 119 S HA -0.264 4.200 4.470 -0.010 0.000 0.282 119 S C 1.419 176.055 174.600 0.059 0.000 1.286 119 S CA 1.068 59.352 58.200 0.141 0.000 1.066 119 S CB -1.605 61.738 63.200 0.238 0.000 1.277 119 S HN 0.685 nan 8.310 nan 0.000 0.661 120 S N 0.664 116.424 115.700 0.099 0.000 2.400 120 S HA -0.075 4.390 4.470 -0.010 0.000 0.232 120 S C 1.657 176.358 174.600 0.168 0.000 1.025 120 S CA 1.389 59.670 58.200 0.134 0.000 0.993 120 S CB -0.252 63.018 63.200 0.118 0.000 0.808 120 S HN 0.613 nan 8.310 nan 0.000 0.478 121 I N 2.041 122.741 120.570 0.216 0.000 2.530 121 I HA -0.113 4.051 4.170 -0.010 0.000 0.257 121 I C 2.045 178.343 176.117 0.302 0.000 1.179 121 I CA 0.953 62.425 61.300 0.286 0.000 1.440 121 I CB -0.504 37.725 38.000 0.381 0.000 1.087 121 I HN 0.296 nan 8.210 nan 0.000 0.440 122 G N -1.178 107.735 108.800 0.188 0.000 2.598 122 G HA2 -0.198 3.757 3.960 -0.010 0.000 0.215 122 G HA3 -0.198 3.757 3.960 -0.010 0.000 0.215 122 G C 1.367 176.177 174.900 -0.150 0.000 1.131 122 G CA 0.256 45.390 45.100 0.057 0.000 0.785 122 G HN 0.472 nan 8.290 nan 0.000 0.539 123 H N -0.127 118.958 119.070 0.025 0.000 2.556 123 H HA 0.180 4.730 4.556 -0.010 0.000 0.268 123 H C 1.026 176.387 175.328 0.056 0.000 0.996 123 H CA 0.134 56.187 56.048 0.008 0.000 1.157 123 H CB 0.104 29.883 29.762 0.028 0.000 1.355 123 H HN 0.251 nan 8.280 nan 0.000 0.597 124 L N 0.473 121.822 121.223 0.210 0.000 2.418 124 L HA 0.387 4.721 4.340 -0.010 0.000 0.265 124 L C 0.554 177.538 176.870 0.190 0.000 1.143 124 L CA -0.749 54.213 54.840 0.204 0.000 0.809 124 L CB 0.929 43.120 42.059 0.220 0.000 1.124 124 L HN -0.003 nan 8.230 nan 0.000 0.456 125 A N 1.898 124.804 122.820 0.144 0.000 2.285 125 A HA 0.721 5.035 4.320 -0.010 0.000 0.310 125 A C 0.229 177.897 177.584 0.140 0.000 1.266 125 A CA 0.117 52.199 52.037 0.074 0.000 0.832 125 A CB 0.737 19.759 19.000 0.037 0.000 1.163 125 A HN 0.950 nan 8.150 nan 0.000 0.499 126 G N 1.352 110.270 108.800 0.196 0.000 2.730 126 G HA2 -0.055 3.899 3.960 -0.010 0.000 0.686 126 G HA3 -0.055 3.899 3.960 -0.010 0.000 0.686 126 G C 0.377 175.456 174.900 0.298 0.000 1.343 126 G CA 0.332 45.560 45.100 0.213 0.000 0.826 126 G HN 1.105 nan 8.290 nan 0.000 0.582 127 Q N 0.294 120.206 119.800 0.188 0.000 2.135 127 Q HA 0.048 4.382 4.340 -0.010 0.000 0.204 127 Q C 2.976 178.942 176.000 -0.057 0.000 0.981 127 Q CA 3.563 59.373 55.803 0.012 0.000 0.856 127 Q CB -0.532 28.202 28.738 -0.006 0.000 0.902 127 Q HN 1.599 nan 8.270 nan 0.000 0.425 128 A N 0.215 123.024 122.820 -0.017 0.000 1.902 128 A HA -0.207 4.107 4.320 -0.010 0.000 0.217 128 A C 1.931 179.478 177.584 -0.061 0.000 1.181 128 A CA 1.637 53.649 52.037 -0.043 0.000 0.623 128 A CB -0.550 18.437 19.000 -0.023 0.000 0.818 128 A HN 0.533 nan 8.150 nan 0.000 0.443 129 E N -0.809 119.376 120.200 -0.025 0.000 2.072 129 E HA -0.162 4.182 4.350 -0.010 0.000 0.191 129 E C 1.951 178.483 176.600 -0.112 0.000 0.985 129 E CA 1.089 57.468 56.400 -0.035 0.000 0.801 129 E CB -0.237 29.481 29.700 0.031 0.000 0.750 129 E HN 0.483 nan 8.360 nan 0.000 0.452 130 L N 1.766 122.883 121.223 -0.176 0.000 2.017 130 L HA -0.192 4.142 4.340 -0.010 0.000 0.208 130 L C 1.507 178.168 176.870 -0.348 0.000 1.073 130 L CA 1.938 56.554 54.840 -0.373 0.000 0.745 130 L CB -0.326 41.259 42.059 -0.791 0.000 0.894 130 L HN -0.045 nan 8.230 nan 0.000 0.432 131 D N -0.254 119.981 120.400 -0.275 0.000 2.144 131 D HA -0.139 4.495 4.640 -0.010 0.000 0.199 131 D C 2.212 178.367 176.300 -0.240 0.000 0.984 131 D CA 1.434 55.288 54.000 -0.243 0.000 0.834 131 D CB -0.234 40.465 40.800 -0.168 0.000 0.955 131 D HN 0.499 nan 8.370 nan 0.000 0.465 132 A N 0.996 123.696 122.820 -0.199 0.000 1.877 132 A HA -0.057 4.257 4.320 -0.010 0.000 0.216 132 A C 2.320 179.748 177.584 -0.260 0.000 1.186 132 A CA 2.299 54.228 52.037 -0.180 0.000 0.620 132 A CB -0.849 18.081 19.000 -0.117 0.000 0.822 132 A HN 0.233 nan 8.150 nan 0.000 0.443 133 A N -0.569 122.051 122.820 -0.332 0.000 1.883 133 A HA -0.060 4.254 4.320 -0.010 0.000 0.217 133 A C 2.075 179.027 177.584 -1.054 0.000 1.186 133 A CA 1.636 53.324 52.037 -0.582 0.000 0.624 133 A CB -0.529 18.156 19.000 -0.525 0.000 0.822 133 A HN 0.396 nan 8.150 nan 0.000 0.444 134 L N -0.146 120.587 121.223 -0.816 0.000 2.083 134 L HA -0.139 4.195 4.340 -0.010 0.000 0.209 134 L C 2.575 179.183 176.870 -0.437 0.000 1.083 134 L CA 2.030 56.423 54.840 -0.745 0.000 0.752 134 L CB -1.132 40.563 42.059 -0.606 0.000 0.899 134 L HN 0.563 nan 8.230 nan 0.000 0.433 135 E N 0.026 120.029 120.200 -0.328 0.000 2.106 135 E HA -0.214 4.130 4.350 -0.010 0.000 0.192 135 E C 2.121 178.629 176.600 -0.153 0.000 0.984 135 E CA 0.751 57.035 56.400 -0.195 0.000 0.806 135 E CB 0.205 29.807 29.700 -0.163 0.000 0.750 135 E HN 0.238 nan 8.360 nan 0.000 0.458 136 R N 0.034 120.415 120.500 -0.197 0.000 2.096 136 R HA -0.091 4.244 4.340 -0.010 0.000 0.235 136 R C 2.234 178.633 176.300 0.165 0.000 1.127 136 R CA 0.727 56.748 56.100 -0.131 0.000 0.968 136 R CB -1.017 29.151 30.300 -0.221 0.000 0.861 136 R HN 0.259 nan 8.270 nan 0.000 0.440 137 F N 0.467 120.433 119.950 0.026 0.000 2.163 137 F HA 0.078 4.601 4.527 -0.007 0.000 0.297 137 F C 2.386 178.222 175.800 0.061 0.000 1.094 137 F CA 0.378 58.425 58.000 0.078 0.000 1.290 137 F CB -1.388 37.601 39.000 -0.019 0.000 1.017 137 F HN 0.032 nan 8.300 nan 0.000 0.483 138 A N 0.070 122.984 122.820 0.156 0.000 1.972 138 A HA 0.013 4.327 4.320 -0.010 0.000 0.219 138 A C 2.364 179.978 177.584 0.049 0.000 1.169 138 A CA 1.556 53.639 52.037 0.077 0.000 0.635 138 A CB -1.094 17.908 19.000 0.004 0.000 0.810 138 A HN 0.255 nan 8.150 nan 0.000 0.446 139 A N -1.648 121.182 122.820 0.017 0.000 2.168 139 A HA 0.024 4.338 4.320 -0.010 0.000 0.215 139 A C 1.451 178.890 177.584 -0.242 0.000 1.152 139 A CA 1.404 53.367 52.037 -0.124 0.000 0.716 139 A CB -0.546 18.330 19.000 -0.208 0.000 0.794 139 A HN 0.656 nan 8.150 nan 0.000 0.465 140 H N -2.492 116.616 119.070 0.063 0.000 2.784 140 H HA 0.399 4.940 4.556 -0.025 0.000 0.273 140 H C -0.226 175.243 175.328 0.234 0.000 1.112 140 H CA -0.065 56.091 56.048 0.180 0.000 1.162 140 H CB 0.672 30.610 29.762 0.295 0.000 1.586 140 H HN 0.179 nan 8.280 nan 0.000 0.548 141 V N 1.510 121.554 119.914 0.216 0.000 2.532 141 V HA 0.267 4.381 4.120 -0.010 0.000 0.295 141 V C -0.085 176.069 176.094 0.100 0.000 1.041 141 V CA -0.855 61.549 62.300 0.174 0.000 0.926 141 V CB 1.194 33.101 31.823 0.140 0.000 0.992 141 V HN 0.220 nan 8.190 nan 0.000 0.457 142 L N 7.280 128.556 121.223 0.089 0.000 2.464 142 L HA 0.279 4.614 4.340 -0.010 0.000 0.264 142 L C -1.305 175.593 176.870 0.047 0.000 1.199 142 L CA -1.230 53.638 54.840 0.047 0.000 0.818 142 L CB 0.604 42.687 42.059 0.041 0.000 1.102 142 L HN 0.521 nan 8.230 nan 0.000 0.473 143 P HA -0.147 nan 4.420 nan 0.000 0.221 143 P C 0.174 177.500 177.300 0.044 0.000 1.145 143 P CA 1.037 64.156 63.100 0.032 0.000 0.795 143 P CB 0.022 31.734 31.700 0.020 0.000 0.775 144 D N -1.952 118.478 120.400 0.050 0.000 2.424 144 D HA 0.161 4.795 4.640 -0.010 0.000 0.220 144 D C 0.933 177.280 176.300 0.078 0.000 1.150 144 D CA -0.294 53.742 54.000 0.060 0.000 0.831 144 D CB -0.391 40.441 40.800 0.054 0.000 0.981 144 D HN -0.007 nan 8.370 nan 0.000 0.500 145 G N -0.425 108.423 108.800 0.080 0.000 2.671 145 G HA2 0.564 4.518 3.960 -0.010 0.000 0.275 145 G HA3 0.564 4.518 3.960 -0.010 0.000 0.275 145 G C -1.001 173.954 174.900 0.092 0.000 1.368 145 G CA -0.675 44.481 45.100 0.093 0.000 1.044 145 G HN 0.219 nan 8.290 nan 0.000 0.543 146 V N -1.147 118.819 119.914 0.086 0.000 2.932 146 V HA 0.611 4.726 4.120 -0.010 0.000 0.307 146 V C -1.109 175.027 176.094 0.070 0.000 1.147 146 V CA -0.637 61.706 62.300 0.071 0.000 0.951 146 V CB 2.048 33.910 31.823 0.064 0.000 1.031 146 V HN 0.559 nan 8.190 nan 0.000 0.426 147 V N 6.348 126.329 119.914 0.112 0.000 2.483 147 V HA 0.646 4.760 4.120 -0.010 0.000 0.295 147 V C -0.426 175.787 176.094 0.197 0.000 1.035 147 V CA -0.428 61.957 62.300 0.141 0.000 0.896 147 V CB 1.795 33.750 31.823 0.219 0.000 0.986 147 V HN 0.693 nan 8.190 nan 0.000 0.447 148 V N 5.249 125.236 119.914 0.122 0.000 2.483 148 V HA 0.523 4.637 4.120 -0.010 0.000 0.297 148 V C -0.552 175.637 176.094 0.159 0.000 1.027 148 V CA -0.528 61.855 62.300 0.139 0.000 0.855 148 V CB 2.000 33.842 31.823 0.031 0.000 0.995 148 V HN 0.587 nan 8.190 nan 0.000 0.424 149 V N 3.876 123.987 119.914 0.329 0.000 2.483 149 V HA 0.411 4.525 4.120 -0.010 0.000 0.297 149 V C -0.085 176.180 176.094 0.286 0.000 1.027 149 V CA -0.622 61.878 62.300 0.333 0.000 0.855 149 V CB 1.923 34.056 31.823 0.516 0.000 0.995 149 V HN 0.952 nan 8.190 nan 0.000 0.424 150 E N 7.784 128.083 120.200 0.164 0.000 2.044 150 E HA 0.339 4.683 4.350 -0.010 0.000 0.282 150 E C -2.353 174.312 176.600 0.107 0.000 1.031 150 E CA -1.809 54.648 56.400 0.096 0.000 0.824 150 E CB 1.418 31.151 29.700 0.054 0.000 1.076 150 E HN 0.444 nan 8.360 nan 0.000 0.395 151 P HA -0.025 nan 4.420 nan 0.000 0.276 151 P C -0.209 177.114 177.300 0.038 0.000 1.261 151 P CA -0.532 62.573 63.100 0.009 0.000 0.800 151 P CB 0.713 32.255 31.700 -0.263 0.000 1.066 152 W N 1.264 122.570 121.300 0.010 0.000 1.924 152 W HA 0.106 4.759 4.660 -0.011 0.000 0.363 152 W C -0.282 176.065 176.519 -0.286 0.000 1.435 152 W CA -0.634 56.613 57.345 -0.162 0.000 1.497 152 W CB 0.235 29.704 29.460 0.016 0.000 1.263 152 W HN 0.331 nan 8.180 nan 0.000 0.667 153 W N 2.039 122.822 121.300 -0.861 0.000 2.274 153 W HA -0.010 4.646 4.660 -0.007 0.000 0.345 153 W C -0.265 176.146 176.519 -0.180 0.000 1.265 153 W CA -0.417 56.518 57.345 -0.683 0.000 1.293 153 W CB -0.279 28.720 29.460 -0.769 0.000 1.175 153 W HN -0.097 nan 8.180 nan 0.000 0.577 154 F N 2.386 122.509 119.950 0.289 0.000 2.378 154 F HA 0.252 4.773 4.527 -0.011 0.000 0.325 154 F C -1.008 174.934 175.800 0.237 0.000 1.097 154 F CA -3.063 55.097 58.000 0.266 0.000 1.079 154 F CB -0.512 38.608 39.000 0.200 0.000 1.240 154 F HN 0.112 nan 8.300 nan 0.000 0.519 155 P HA -0.175 nan 4.420 nan 0.000 0.216 155 P C 0.783 178.250 177.300 0.278 0.000 1.150 155 P CA 1.659 64.929 63.100 0.283 0.000 0.843 155 P CB 0.209 32.023 31.700 0.191 0.000 0.787 156 E N -0.952 119.422 120.200 0.290 0.000 2.427 156 E HA -0.077 4.267 4.350 -0.010 0.000 0.196 156 E C 0.996 177.734 176.600 0.229 0.000 1.028 156 E CA 0.713 57.247 56.400 0.223 0.000 0.864 156 E CB -0.681 29.133 29.700 0.190 0.000 0.813 156 E HN 0.466 nan 8.360 nan 0.000 0.514 157 N N -0.622 118.252 118.700 0.290 0.000 2.160 157 N HA -0.011 4.723 4.740 -0.010 0.000 0.226 157 N C -0.403 175.147 175.510 0.068 0.000 1.256 157 N CA -0.431 52.739 53.050 0.201 0.000 0.890 157 N CB -0.312 38.346 38.487 0.284 0.000 1.116 157 N HN -0.006 nan 8.380 nan 0.000 0.517 158 F N 2.373 122.279 119.950 -0.074 0.000 2.443 158 F HA 0.467 4.988 4.527 -0.009 0.000 0.353 158 F C -0.216 175.401 175.800 -0.305 0.000 1.101 158 F CA -0.120 57.680 58.000 -0.333 0.000 1.226 158 F CB 0.934 39.863 39.000 -0.118 0.000 1.140 158 F HN -0.131 nan 8.300 nan 0.000 0.557 159 T N 8.405 122.254 114.554 -1.174 0.000 2.853 159 T HA 0.301 4.645 4.350 -0.010 0.000 0.317 159 T C -2.533 171.459 174.700 -1.180 0.000 1.059 159 T CA -1.163 60.407 62.100 -0.883 0.000 0.954 159 T CB 0.744 69.324 68.868 -0.480 0.000 0.994 159 T HN 0.377 nan 8.240 nan 0.000 0.479 160 P HA 0.311 nan 4.420 nan 0.000 0.274 160 P C 0.879 177.988 177.300 -0.317 0.000 1.231 160 P CA 0.162 62.893 63.100 -0.615 0.000 0.790 160 P CB 0.778 32.359 31.700 -0.198 0.000 0.951 161 G N 0.411 109.066 108.800 -0.241 0.000 2.159 161 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.256 161 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.256 161 G C -0.176 174.552 174.900 -0.287 0.000 0.977 161 G CA -0.113 44.853 45.100 -0.223 0.000 0.652 161 G HN 0.601 nan 8.290 nan 0.000 0.531 162 Y N 0.612 120.676 120.300 -0.394 0.000 2.442 162 Y HA 0.453 4.997 4.550 -0.009 0.000 0.330 162 Y C 0.408 176.189 175.900 -0.198 0.000 1.129 162 Y CA 0.039 57.973 58.100 -0.277 0.000 1.365 162 Y CB 1.025 39.302 38.460 -0.305 0.000 1.233 162 Y HN 0.122 nan 8.280 nan 0.000 0.529 163 V N 5.998 125.740 119.914 -0.286 0.000 2.448 163 V HA 0.733 4.847 4.120 -0.010 0.000 0.295 163 V C -0.530 175.543 176.094 -0.034 0.000 1.025 163 V CA -0.685 61.585 62.300 -0.050 0.000 0.859 163 V CB 1.215 33.012 31.823 -0.044 0.000 0.988 163 V HN 0.902 nan 8.190 nan 0.000 0.431 164 A N 4.186 127.096 122.820 0.151 0.000 2.330 164 A HA 0.969 5.283 4.320 -0.010 0.000 0.313 164 A C -0.286 177.354 177.584 0.093 0.000 1.124 164 A CA -0.313 51.828 52.037 0.173 0.000 0.774 164 A CB 1.520 20.689 19.000 0.283 0.000 1.198 164 A HN 1.345 nan 8.150 nan 0.000 0.465 165 A N 1.525 124.379 122.820 0.057 0.000 2.393 165 A HA 0.934 5.248 4.320 -0.010 0.000 0.306 165 A C -0.080 177.523 177.584 0.031 0.000 1.050 165 A CA -0.006 52.050 52.037 0.032 0.000 0.724 165 A CB 1.605 20.615 19.000 0.017 0.000 1.248 165 A HN 2.169 nan 8.150 nan 0.000 0.424 166 G N 0.058 108.871 108.800 0.023 0.000 2.720 166 G HA2 0.614 4.569 3.960 -0.010 0.000 0.295 166 G HA3 0.614 4.569 3.960 -0.010 0.000 0.295 166 G C -1.138 173.777 174.900 0.025 0.000 1.437 166 G CA -0.363 44.753 45.100 0.026 0.000 0.886 166 G HN 0.731 nan 8.290 nan 0.000 0.509 167 T N 0.082 114.654 114.554 0.031 0.000 2.861 167 T HA 0.686 5.030 4.350 -0.010 0.000 0.287 167 T C -0.994 173.729 174.700 0.038 0.000 1.003 167 T CA -0.514 61.609 62.100 0.038 0.000 0.977 167 T CB 1.835 70.725 68.868 0.036 0.000 0.996 167 T HN 0.811 nan 8.240 nan 0.000 0.448 168 V N 2.669 122.610 119.914 0.045 0.000 3.007 168 V HA 0.659 4.773 4.120 -0.010 0.000 0.311 168 V C -1.570 174.551 176.094 0.045 0.000 1.120 168 V CA -0.728 61.598 62.300 0.042 0.000 0.980 168 V CB 2.298 34.147 31.823 0.044 0.000 1.033 168 V HN 0.954 nan 8.190 nan 0.000 0.429 169 E N 3.738 123.961 120.200 0.039 0.000 2.234 169 E HA 0.810 5.154 4.350 -0.010 0.000 0.266 169 E C -0.994 175.626 176.600 0.033 0.000 0.877 169 E CA -0.701 55.721 56.400 0.037 0.000 0.758 169 E CB 2.193 31.912 29.700 0.031 0.000 1.170 169 E HN 0.989 nan 8.360 nan 0.000 0.415 170 A N 1.260 124.100 122.820 0.033 0.000 2.459 170 A HA 0.650 4.964 4.320 -0.010 0.000 0.296 170 A C 0.488 178.088 177.584 0.025 0.000 1.039 170 A CA -0.106 51.949 52.037 0.029 0.000 0.698 170 A CB 1.219 20.238 19.000 0.031 0.000 1.261 170 A HN 0.813 nan 8.150 nan 0.000 0.405 171 G N 0.619 109.432 108.800 0.021 0.000 2.179 171 G HA2 0.168 4.122 3.960 -0.010 0.000 0.257 171 G HA3 0.168 4.122 3.960 -0.010 0.000 0.257 171 G C 1.684 176.596 174.900 0.019 0.000 1.010 171 G CA 1.541 46.651 45.100 0.018 0.000 0.736 171 G HN 2.937 nan 8.290 nan 0.000 0.513 172 G N -2.882 105.931 108.800 0.021 0.000 2.194 172 G HA2 -0.038 3.916 3.960 -0.010 0.000 0.236 172 G HA3 -0.038 3.916 3.960 -0.010 0.000 0.236 172 G C 0.300 175.217 174.900 0.027 0.000 0.987 172 G CA 0.665 45.778 45.100 0.022 0.000 0.635 172 G HN 1.621 nan 8.290 nan 0.000 0.520 173 T N 2.006 116.578 114.554 0.030 0.000 2.795 173 T HA 0.591 4.935 4.350 -0.010 0.000 0.282 173 T C -0.010 174.717 174.700 0.044 0.000 0.980 173 T CA 0.281 62.404 62.100 0.038 0.000 1.012 173 T CB 1.735 70.625 68.868 0.036 0.000 0.936 173 T HN 0.193 nan 8.240 nan 0.000 0.457 174 T N 3.091 117.675 114.554 0.051 0.000 2.767 174 T HA 0.532 4.876 4.350 -0.010 0.000 0.284 174 T C -0.308 174.438 174.700 0.077 0.000 0.973 174 T CA -0.547 61.587 62.100 0.057 0.000 0.996 174 T CB 0.831 69.730 68.868 0.052 0.000 0.927 174 T HN 0.328 nan 8.240 nan 0.000 0.456 175 V N 3.810 123.775 119.914 0.084 0.000 2.444 175 V HA 0.456 4.570 4.120 -0.010 0.000 0.294 175 V C 0.174 176.336 176.094 0.113 0.000 1.022 175 V CA -0.799 61.574 62.300 0.121 0.000 0.850 175 V CB 1.915 33.817 31.823 0.132 0.000 0.992 175 V HN 0.930 nan 8.190 nan 0.000 0.426 176 T N 5.504 120.135 114.554 0.129 0.000 2.794 176 T HA 0.560 4.904 4.350 -0.010 0.000 0.280 176 T C -0.228 174.513 174.700 0.068 0.000 0.987 176 T CA -0.457 61.696 62.100 0.088 0.000 0.993 176 T CB 1.134 70.049 68.868 0.080 0.000 0.939 176 T HN 0.682 nan 8.240 nan 0.000 0.449 177 R N 2.475 122.959 120.500 -0.026 0.000 2.480 177 R HA 0.694 5.028 4.340 -0.010 0.000 0.306 177 R C -1.894 174.333 176.300 -0.122 0.000 0.958 177 R CA -0.546 55.419 56.100 -0.225 0.000 0.861 177 R CB 1.113 31.231 30.300 -0.303 0.000 1.171 177 R HN 0.453 nan 8.270 nan 0.000 0.445 178 V N 3.484 123.334 119.914 -0.106 0.000 2.588 178 V HA 0.436 4.551 4.120 -0.010 0.000 0.304 178 V C -0.562 175.562 176.094 0.049 0.000 1.042 178 V CA -0.685 61.617 62.300 0.003 0.000 0.877 178 V CB 1.881 33.722 31.823 0.029 0.000 0.996 178 V HN 0.960 nan 8.190 nan 0.000 0.425 179 S N 3.179 118.943 115.700 0.107 0.000 2.566 179 S HA 0.723 5.187 4.470 -0.010 0.000 0.298 179 S C -1.024 173.724 174.600 0.246 0.000 1.083 179 S CA -0.653 57.657 58.200 0.182 0.000 0.978 179 S CB 2.098 65.413 63.200 0.193 0.000 1.073 179 S HN 0.891 nan 8.310 nan 0.000 0.491 180 H N 0.879 120.053 119.070 0.172 0.000 2.667 180 H HA 0.545 5.095 4.556 -0.010 0.000 0.353 180 H C -1.575 173.883 175.328 0.218 0.000 1.072 180 H CA -0.448 55.700 56.048 0.167 0.000 1.214 180 H CB 1.950 31.780 29.762 0.114 0.000 1.600 180 H HN 0.684 nan 8.280 nan 0.000 0.527 181 S N 3.150 118.754 115.700 -0.159 0.000 2.498 181 S HA 0.397 4.862 4.470 -0.010 0.000 0.317 181 S C -0.486 174.171 174.600 0.094 0.000 1.090 181 S CA -0.682 57.609 58.200 0.153 0.000 1.089 181 S CB 1.223 64.628 63.200 0.342 0.000 0.997 181 S HN 0.727 nan 8.310 nan 0.000 0.470 182 S N 2.338 118.219 115.700 0.301 0.000 2.671 182 S HA 0.751 5.215 4.470 -0.010 0.000 0.299 182 S C -0.785 174.041 174.600 0.376 0.000 1.116 182 S CA -1.138 57.252 58.200 0.316 0.000 0.912 182 S CB 1.380 64.766 63.200 0.310 0.000 1.130 182 S HN 0.504 nan 8.310 nan 0.000 0.501 183 R N 0.916 121.621 120.500 0.340 0.000 2.221 183 R HA 0.403 4.737 4.340 -0.010 0.000 0.327 183 R C -0.609 175.775 176.300 0.140 0.000 1.033 183 R CA -0.067 56.191 56.100 0.263 0.000 0.887 183 R CB 0.373 30.845 30.300 0.286 0.000 1.057 183 R HN 0.882 nan 8.270 nan 0.000 0.455 184 E N 3.979 124.226 120.200 0.078 0.000 2.683 184 E HA 0.308 4.653 4.350 -0.010 0.000 0.224 184 E C 0.145 176.758 176.600 0.021 0.000 1.046 184 E CA 0.105 56.536 56.400 0.051 0.000 0.811 184 E CB 0.206 29.932 29.700 0.043 0.000 1.296 184 E HN 0.905 nan 8.360 nan 0.000 0.421 185 G N 3.704 112.522 108.800 0.031 0.000 2.602 185 G HA2 -0.397 3.557 3.960 -0.010 0.000 0.310 185 G HA3 -0.397 3.557 3.960 -0.010 0.000 0.310 185 G C 0.508 175.410 174.900 0.002 0.000 1.183 185 G CA 0.525 45.634 45.100 0.015 0.000 0.979 185 G HN 0.601 nan 8.290 nan 0.000 0.545 186 E N 1.878 122.061 120.200 -0.029 0.000 2.394 186 E HA 0.535 4.879 4.350 -0.010 0.000 0.191 186 E C 0.633 177.167 176.600 -0.109 0.000 1.044 186 E CA 0.324 56.689 56.400 -0.057 0.000 0.939 186 E CB 0.409 30.062 29.700 -0.077 0.000 1.089 186 E HN 0.810 nan 8.360 nan 0.000 0.456 187 A N 0.196 122.961 122.820 -0.092 0.000 2.532 187 A HA 0.605 4.919 4.320 -0.010 0.000 0.290 187 A C -0.366 177.149 177.584 -0.114 0.000 1.143 187 A CA -0.679 51.287 52.037 -0.117 0.000 0.728 187 A CB 1.547 20.473 19.000 -0.124 0.000 1.317 187 A HN 0.010 nan 8.150 nan 0.000 0.414 188 T N 1.059 115.547 114.554 -0.111 0.000 2.837 188 T HA 0.506 4.850 4.350 -0.010 0.000 0.285 188 T C 0.015 174.730 174.700 0.025 0.000 0.984 188 T CA -0.172 61.883 62.100 -0.074 0.000 1.049 188 T CB 0.736 69.661 68.868 0.094 0.000 0.947 188 T HN 0.586 nan 8.240 nan 0.000 0.472 189 R N 3.186 123.749 120.500 0.105 0.000 2.207 189 R HA 0.485 4.819 4.340 -0.010 0.000 0.334 189 R C -0.936 175.484 176.300 0.200 0.000 1.013 189 R CA -0.638 55.537 56.100 0.124 0.000 0.858 189 R CB -0.268 30.108 30.300 0.128 0.000 1.094 189 R HN 0.717 nan 8.270 nan 0.000 0.457 190 I N 2.981 123.663 120.570 0.188 0.000 2.339 190 I HA 0.349 4.513 4.170 -0.010 0.000 0.290 190 I C -0.729 175.514 176.117 0.211 0.000 0.994 190 I CA -0.613 60.834 61.300 0.245 0.000 1.191 190 I CB 1.098 39.260 38.000 0.269 0.000 1.343 190 I HN 0.712 nan 8.210 nan 0.000 0.458 191 E N 6.269 126.612 120.200 0.240 0.000 2.166 191 E HA 0.565 4.909 4.350 -0.010 0.000 0.275 191 E C -1.666 175.076 176.600 0.237 0.000 0.941 191 E CA -0.689 55.835 56.400 0.206 0.000 0.784 191 E CB 1.807 31.655 29.700 0.246 0.000 1.115 191 E HN 0.459 nan 8.360 nan 0.000 0.399 192 V N 4.941 124.952 119.914 0.161 0.000 2.577 192 V HA 0.322 4.436 4.120 -0.010 0.000 0.303 192 V C -0.616 175.501 176.094 0.039 0.000 1.042 192 V CA -0.820 61.545 62.300 0.108 0.000 0.872 192 V CB 1.596 33.463 31.823 0.074 0.000 0.998 192 V HN 0.729 nan 8.190 nan 0.000 0.423 193 H N 3.426 122.475 119.070 -0.036 0.000 2.569 193 H HA 0.618 5.168 4.556 -0.009 0.000 0.357 193 H C -1.582 173.700 175.328 -0.076 0.000 1.153 193 H CA -0.372 55.719 56.048 0.072 0.000 1.193 193 H CB 2.513 32.390 29.762 0.192 0.000 1.602 193 H HN 0.594 nan 8.280 nan 0.000 0.523 194 Y N 1.067 121.503 120.300 0.226 0.000 2.462 194 Y HA 0.359 4.903 4.550 -0.010 0.000 0.346 194 Y C -0.319 175.754 175.900 0.288 0.000 0.976 194 Y CA -0.914 57.314 58.100 0.213 0.000 1.044 194 Y CB 2.002 40.562 38.460 0.166 0.000 1.230 194 Y HN 0.243 nan 8.280 nan 0.000 0.455 195 L N 3.900 125.350 121.223 0.378 0.000 2.325 195 L HA 0.682 5.017 4.340 -0.010 0.000 0.281 195 L C -1.121 175.902 176.870 0.255 0.000 1.004 195 L CA -1.012 54.004 54.840 0.294 0.000 0.823 195 L CB 1.540 43.714 42.059 0.192 0.000 1.236 195 L HN 0.346 nan 8.230 nan 0.000 0.415 196 V N 2.477 122.542 119.914 0.251 0.000 2.448 196 V HA 0.815 4.929 4.120 -0.010 0.000 0.295 196 V C -0.002 176.173 176.094 0.136 0.000 1.025 196 V CA -0.430 61.980 62.300 0.184 0.000 0.859 196 V CB 1.560 33.494 31.823 0.185 0.000 0.988 196 V HN 0.855 nan 8.190 nan 0.000 0.431 197 A N 3.398 126.278 122.820 0.099 0.000 2.414 197 A HA 1.039 5.353 4.320 -0.010 0.000 0.306 197 A C -0.108 177.511 177.584 0.058 0.000 1.054 197 A CA -0.086 51.995 52.037 0.075 0.000 0.724 197 A CB 2.149 21.189 19.000 0.066 0.000 1.267 197 A HN 1.312 nan 8.150 nan 0.000 0.418 198 G N 0.406 109.235 108.800 0.048 0.000 2.623 198 G HA2 0.617 4.571 3.960 -0.010 0.000 0.290 198 G HA3 0.617 4.571 3.960 -0.010 0.000 0.290 198 G C -2.496 172.423 174.900 0.031 0.000 1.437 198 G CA -0.724 44.398 45.100 0.037 0.000 0.798 198 G HN 0.335 nan 8.290 nan 0.000 0.488 199 P HA -0.016 nan 4.420 nan 0.000 0.217 199 P C 0.562 177.874 177.300 0.020 0.000 1.150 199 P CA 1.144 64.257 63.100 0.021 0.000 0.832 199 P CB 0.426 32.137 31.700 0.018 0.000 0.787 200 D N -0.655 119.758 120.400 0.021 0.000 2.271 200 D HA -0.029 4.605 4.640 -0.010 0.000 0.206 200 D C 2.018 178.331 176.300 0.022 0.000 0.967 200 D CA 0.722 54.733 54.000 0.019 0.000 0.867 200 D CB -0.131 40.679 40.800 0.016 0.000 0.960 200 D HN 0.395 nan 8.370 nan 0.000 0.509 201 R N 0.083 120.600 120.500 0.027 0.000 2.365 201 R HA 0.369 4.703 4.340 -0.010 0.000 0.223 201 R C 1.161 177.483 176.300 0.036 0.000 0.899 201 R CA 0.452 56.572 56.100 0.032 0.000 1.059 201 R CB 0.261 30.584 30.300 0.039 0.000 1.086 201 R HN -0.019 nan 8.270 nan 0.000 0.522 202 G N 1.877 110.697 108.800 0.034 0.000 2.569 202 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.259 202 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.259 202 G C -0.448 174.481 174.900 0.048 0.000 1.263 202 G CA 0.063 45.184 45.100 0.035 0.000 0.928 202 G HN 0.203 nan 8.290 nan 0.000 0.572 203 I N 1.440 122.039 120.570 0.049 0.000 2.474 203 I HA 0.606 4.770 4.170 -0.010 0.000 0.294 203 I C 0.492 176.649 176.117 0.066 0.000 1.005 203 I CA -0.155 61.185 61.300 0.066 0.000 1.113 203 I CB 2.361 40.395 38.000 0.056 0.000 1.289 203 I HN 0.913 nan 8.210 nan 0.000 0.436 204 T N 0.815 115.426 114.554 0.094 0.000 2.893 204 T HA 0.396 4.740 4.350 -0.010 0.000 0.293 204 T C -0.909 173.805 174.700 0.023 0.000 1.027 204 T CA -0.749 61.368 62.100 0.028 0.000 0.988 204 T CB 1.748 70.649 68.868 0.055 0.000 1.043 204 T HN 0.609 nan 8.240 nan 0.000 0.461 205 H N 2.144 121.061 119.070 -0.255 0.000 2.457 205 H HA 0.446 4.996 4.556 -0.009 0.000 0.335 205 H C -0.920 174.103 175.328 -0.508 0.000 1.115 205 H CA -0.622 55.322 56.048 -0.172 0.000 1.219 205 H CB 1.037 30.773 29.762 -0.044 0.000 1.471 205 H HN 0.741 nan 8.280 nan 0.000 0.491 206 H N 2.506 121.376 119.070 -0.333 0.000 2.928 206 H HA 0.241 4.792 4.556 -0.009 0.000 0.371 206 H C -0.716 174.397 175.328 -0.359 0.000 1.186 206 H CA -0.848 55.000 56.048 -0.333 0.000 1.134 206 H CB 2.644 32.277 29.762 -0.215 0.000 1.824 206 H HN 0.756 nan 8.280 nan 0.000 0.554 207 E N 0.800 120.884 120.200 -0.194 0.000 2.390 207 E HA 0.548 4.892 4.350 -0.010 0.000 0.277 207 E C -1.272 175.259 176.600 -0.116 0.000 0.939 207 E CA -0.949 55.313 56.400 -0.230 0.000 0.769 207 E CB 2.942 32.304 29.700 -0.564 0.000 1.251 207 E HN 0.543 nan 8.360 nan 0.000 0.450 208 E N 0.525 120.679 120.200 -0.076 0.000 2.343 208 E HA 0.529 4.874 4.350 -0.010 0.000 0.270 208 E C -1.535 174.949 176.600 -0.194 0.000 0.895 208 E CA -1.087 55.224 56.400 -0.148 0.000 0.767 208 E CB 2.409 32.082 29.700 -0.045 0.000 1.248 208 E HN 0.370 nan 8.360 nan 0.000 0.440 209 S N 1.362 116.852 115.700 -0.351 0.000 2.575 209 S HA 0.400 4.864 4.470 -0.010 0.000 0.278 209 S C -1.596 172.757 174.600 -0.412 0.000 1.139 209 S CA -0.649 57.411 58.200 -0.234 0.000 0.954 209 S CB 0.660 63.791 63.200 -0.115 0.000 1.054 209 S HN 0.469 nan 8.310 nan 0.000 0.483 210 H N 2.381 121.451 119.070 0.000 0.000 2.768 210 H HA 0.433 4.984 4.556 -0.009 0.000 0.371 210 H C -0.493 174.815 175.328 -0.032 0.000 1.151 210 H CA -0.759 55.285 56.048 -0.007 0.000 1.165 210 H CB 1.769 31.535 29.762 0.007 0.000 1.722 210 H HN 0.584 nan 8.280 nan 0.000 0.543 211 R N 2.975 123.529 120.500 0.090 0.000 2.265 211 R HA 0.459 4.793 4.340 -0.010 0.000 0.328 211 R C -1.088 175.145 176.300 -0.112 0.000 0.969 211 R CA -0.435 55.657 56.100 -0.012 0.000 0.832 211 R CB 0.211 30.509 30.300 -0.003 0.000 1.139 211 R HN 0.512 nan 8.270 nan 0.000 0.457 212 I N 3.983 124.374 120.570 -0.298 0.000 2.410 212 I HA 0.199 4.363 4.170 -0.010 0.000 0.286 212 I C -0.047 175.794 176.117 -0.459 0.000 1.009 212 I CA -0.892 60.035 61.300 -0.622 0.000 1.111 212 I CB 2.231 39.389 38.000 -1.404 0.000 1.262 212 I HN 0.553 nan 8.210 nan 0.000 0.443 213 T N 6.966 121.299 114.554 -0.368 0.000 2.901 213 T HA 0.265 4.609 4.350 -0.010 0.000 0.301 213 T C 0.364 174.939 174.700 -0.208 0.000 1.012 213 T CA -0.090 61.758 62.100 -0.420 0.000 1.135 213 T CB 0.453 68.798 68.868 -0.871 0.000 0.936 213 T HN 0.322 nan 8.240 nan 0.000 0.539 214 L N 4.554 125.692 121.223 -0.142 0.000 2.422 214 L HA 0.335 4.669 4.340 -0.010 0.000 0.256 214 L C -0.352 176.533 176.870 0.024 0.000 1.202 214 L CA -0.538 54.361 54.840 0.098 0.000 1.119 214 L CB -0.619 41.478 42.059 0.062 0.000 1.383 214 L HN 0.528 nan 8.230 nan 0.000 0.411 215 F N 0.476 120.534 119.950 0.180 0.000 2.471 215 F HA 0.182 4.703 4.527 -0.009 0.000 0.353 215 F C 1.528 177.433 175.800 0.174 0.000 1.113 215 F CA -0.546 57.448 58.000 -0.011 0.000 1.262 215 F CB 0.712 39.404 39.000 -0.514 0.000 1.146 215 F HN 0.321 nan 8.300 nan 0.000 0.578 216 T N -0.416 114.270 114.554 0.221 0.000 2.828 216 T HA 0.218 4.562 4.350 -0.010 0.000 0.290 216 T C 1.396 176.036 174.700 -0.100 0.000 1.019 216 T CA -0.723 61.409 62.100 0.053 0.000 1.031 216 T CB 0.956 69.813 68.868 -0.018 0.000 1.001 216 T HN 0.726 nan 8.240 nan 0.000 0.531 217 R N 0.622 120.730 120.500 -0.653 0.000 2.103 217 R HA -0.162 4.172 4.340 -0.010 0.000 0.242 217 R C 2.255 178.457 176.300 -0.163 0.000 1.142 217 R CA 2.100 57.846 56.100 -0.589 0.000 0.960 217 R CB -0.404 29.373 30.300 -0.871 0.000 0.858 217 R HN 0.870 nan 8.270 nan 0.000 0.439 218 E N 0.110 120.218 120.200 -0.153 0.000 2.118 218 E HA -0.263 4.082 4.350 -0.010 0.000 0.195 218 E C 2.163 178.718 176.600 -0.076 0.000 0.992 218 E CA 1.403 57.754 56.400 -0.083 0.000 0.804 218 E CB -0.088 29.574 29.700 -0.063 0.000 0.741 218 E HN 0.574 nan 8.360 nan 0.000 0.458 219 Q N -0.309 119.439 119.800 -0.086 0.000 2.119 219 Q HA -0.151 4.184 4.340 -0.010 0.000 0.201 219 Q C 1.851 177.696 176.000 -0.258 0.000 0.972 219 Q CA 1.164 56.879 55.803 -0.146 0.000 0.847 219 Q CB -0.112 28.564 28.738 -0.104 0.000 0.903 219 Q HN 0.367 nan 8.270 nan 0.000 0.433 220 Y N 1.238 121.397 120.300 -0.235 0.000 2.145 220 Y HA -0.213 4.330 4.550 -0.011 0.000 0.286 220 Y C 2.114 177.845 175.900 -0.281 0.000 1.145 220 Y CA 1.381 59.259 58.100 -0.370 0.000 1.148 220 Y CB -0.114 37.920 38.460 -0.710 0.000 0.981 220 Y HN 0.153 nan 8.280 nan 0.000 0.507 221 E N -0.193 119.930 120.200 -0.128 0.000 2.077 221 E HA -0.269 4.076 4.350 -0.010 0.000 0.193 221 E C 2.254 178.861 176.600 0.012 0.000 0.989 221 E CA 1.205 57.563 56.400 -0.070 0.000 0.800 221 E CB -0.224 29.451 29.700 -0.042 0.000 0.746 221 E HN 0.336 nan 8.360 nan 0.000 0.452 222 R N 0.960 121.441 120.500 -0.032 0.000 2.103 222 R HA -0.214 4.120 4.340 -0.010 0.000 0.242 222 R C 2.201 178.473 176.300 -0.047 0.000 1.142 222 R CA 1.674 57.751 56.100 -0.039 0.000 0.960 222 R CB -0.281 29.981 30.300 -0.064 0.000 0.858 222 R HN 0.172 nan 8.270 nan 0.000 0.439 223 A N -0.142 122.624 122.820 -0.089 0.000 1.898 223 A HA -0.107 4.207 4.320 -0.010 0.000 0.216 223 A C 2.000 179.519 177.584 -0.109 0.000 1.181 223 A CA 1.230 53.177 52.037 -0.149 0.000 0.620 223 A CB -0.714 18.122 19.000 -0.274 0.000 0.819 223 A HN 0.401 nan 8.150 nan 0.000 0.442 224 F N 0.710 120.580 119.950 -0.133 0.000 2.095 224 F HA -0.165 4.356 4.527 -0.009 0.000 0.298 224 F C 2.826 178.592 175.800 -0.055 0.000 1.104 224 F CA 2.095 60.050 58.000 -0.076 0.000 1.232 224 F CB -0.877 38.086 39.000 -0.061 0.000 0.987 224 F HN 0.149 nan 8.300 nan 0.000 0.475 225 T N -0.324 114.314 114.554 0.139 0.000 2.708 225 T HA -0.194 4.150 4.350 -0.010 0.000 0.266 225 T C 2.210 176.921 174.700 0.019 0.000 1.037 225 T CA 1.324 63.464 62.100 0.067 0.000 1.146 225 T CB -0.701 68.190 68.868 0.038 0.000 0.865 225 T HN 0.293 nan 8.240 nan 0.000 0.435 226 A N 1.050 123.862 122.820 -0.014 0.000 2.070 226 A HA 0.230 4.544 4.320 -0.010 0.000 0.220 226 A C 2.294 179.847 177.584 -0.052 0.000 1.159 226 A CA 1.540 53.552 52.037 -0.041 0.000 0.656 226 A CB -0.612 18.348 19.000 -0.066 0.000 0.800 226 A HN 0.506 nan 8.150 nan 0.000 0.453 227 A N -2.050 120.736 122.820 -0.058 0.000 2.275 227 A HA 0.448 4.762 4.320 -0.010 0.000 0.212 227 A C 1.649 179.219 177.584 -0.024 0.000 1.201 227 A CA 1.033 53.029 52.037 -0.069 0.000 0.843 227 A CB -0.719 18.203 19.000 -0.131 0.000 0.873 227 A HN 1.805 nan 8.150 nan 0.000 0.492 228 G N -1.017 107.785 108.800 0.003 0.000 2.141 228 G HA2 -0.201 3.754 3.960 -0.010 0.000 0.242 228 G HA3 -0.201 3.754 3.960 -0.010 0.000 0.242 228 G C -0.025 174.905 174.900 0.051 0.000 0.982 228 G CA 0.311 45.423 45.100 0.020 0.000 0.662 228 G HN 0.460 nan 8.290 nan 0.000 0.527 229 L N 1.371 122.647 121.223 0.088 0.000 2.307 229 L HA 0.658 4.992 4.340 -0.010 0.000 0.282 229 L C 1.092 178.055 176.870 0.154 0.000 1.051 229 L CA -0.381 54.549 54.840 0.151 0.000 0.804 229 L CB 1.824 44.044 42.059 0.268 0.000 1.197 229 L HN 0.272 nan 8.230 nan 0.000 0.431 230 S N 2.580 118.345 115.700 0.108 0.000 2.565 230 S HA 0.466 4.931 4.470 -0.010 0.000 0.276 230 S C -0.589 174.036 174.600 0.042 0.000 1.326 230 S CA -0.549 57.691 58.200 0.067 0.000 1.045 230 S CB 1.476 64.703 63.200 0.045 0.000 0.918 230 S HN 0.423 nan 8.310 nan 0.000 0.505 231 V N 3.516 123.419 119.914 -0.018 0.000 2.680 231 V HA 0.698 4.812 4.120 -0.010 0.000 0.309 231 V C -0.814 175.236 176.094 -0.072 0.000 1.052 231 V CA -0.601 61.601 62.300 -0.164 0.000 0.908 231 V CB 1.754 33.379 31.823 -0.330 0.000 1.001 231 V HN 1.088 nan 8.190 nan 0.000 0.431 232 E N 4.836 124.996 120.200 -0.066 0.000 2.256 232 E HA 0.418 4.762 4.350 -0.010 0.000 0.268 232 E C -1.952 174.696 176.600 0.080 0.000 0.877 232 E CA -0.707 55.708 56.400 0.025 0.000 0.757 232 E CB 1.975 31.673 29.700 -0.002 0.000 1.183 232 E HN 0.648 nan 8.360 nan 0.000 0.418 233 F N 4.589 124.489 119.950 -0.084 0.000 2.399 233 F HA 0.490 5.011 4.527 -0.011 0.000 0.334 233 F C -0.617 175.046 175.800 -0.228 0.000 1.097 233 F CA -0.719 57.078 58.000 -0.339 0.000 1.076 233 F CB 0.986 39.766 39.000 -0.368 0.000 1.162 233 F HN 0.387 nan 8.300 nan 0.000 0.495 234 M N 7.998 126.999 119.600 -1.000 0.000 2.072 234 M HA 0.338 4.813 4.480 -0.010 0.000 0.331 234 M C -2.468 173.077 176.300 -1.259 0.000 1.004 234 M CA -1.929 52.860 55.300 -0.852 0.000 0.952 234 M CB 1.378 33.708 32.600 -0.450 0.000 1.511 234 M HN 0.309 nan 8.290 nan 0.000 0.422 235 P HA 0.251 nan 4.420 nan 0.000 0.270 235 P C 0.758 177.851 177.300 -0.346 0.000 1.223 235 P CA 0.610 63.382 63.100 -0.546 0.000 0.785 235 P CB 0.816 32.445 31.700 -0.119 0.000 0.923 236 G N 0.330 109.005 108.800 -0.208 0.000 4.257 236 G HA2 0.138 4.092 3.960 -0.010 0.000 0.270 236 G HA3 0.138 4.092 3.960 -0.010 0.000 0.270 236 G C 0.450 175.245 174.900 -0.175 0.000 1.717 236 G CA 0.308 45.327 45.100 -0.136 0.000 1.170 236 G HN 1.094 nan 8.290 nan 0.000 0.642 237 G N 0.034 108.717 108.800 -0.194 0.000 2.741 237 G HA2 0.216 4.170 3.960 -0.010 0.000 0.222 237 G HA3 0.216 4.170 3.960 -0.010 0.000 0.222 237 G C -0.846 173.968 174.900 -0.144 0.000 1.364 237 G CA 0.728 45.711 45.100 -0.195 0.000 0.866 237 G HN 1.277 nan 8.290 nan 0.000 0.555 238 P HA 0.166 nan 4.420 nan 0.000 0.229 238 P C 1.040 178.267 177.300 -0.121 0.000 1.160 238 P CA 1.695 64.718 63.100 -0.129 0.000 0.777 238 P CB 0.254 31.870 31.700 -0.141 0.000 0.814 239 S N -2.027 113.605 115.700 -0.113 0.000 2.900 239 S HA 0.445 4.909 4.470 -0.010 0.000 0.253 239 S C 1.260 175.800 174.600 -0.100 0.000 1.029 239 S CA 0.183 58.344 58.200 -0.065 0.000 1.096 239 S CB 0.555 63.778 63.200 0.039 0.000 1.067 239 S HN 0.301 nan 8.310 nan 0.000 0.610 240 G N 2.339 111.068 108.800 -0.119 0.000 2.176 240 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.253 240 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.253 240 G C 0.702 175.446 174.900 -0.260 0.000 0.979 240 G CA 0.210 45.272 45.100 -0.063 0.000 0.641 240 G HN 0.480 nan 8.290 nan 0.000 0.530 241 R N 0.317 120.505 120.500 -0.520 0.000 2.362 241 R HA 0.481 4.815 4.340 -0.010 0.000 0.227 241 R C 1.668 177.765 176.300 -0.339 0.000 0.905 241 R CA 0.898 56.573 56.100 -0.708 0.000 1.067 241 R CB 0.343 30.035 30.300 -1.014 0.000 1.078 241 R HN 1.425 nan 8.270 nan 0.000 0.516 242 G N 1.071 109.710 108.800 -0.269 0.000 2.645 242 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.239 242 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.239 242 G C -1.195 173.502 174.900 -0.339 0.000 1.331 242 G CA -0.422 44.446 45.100 -0.386 0.000 0.890 242 G HN 0.141 nan 8.290 nan 0.000 0.572 243 L N -1.529 119.391 121.223 -0.504 0.000 2.549 243 L HA 0.795 5.129 4.340 -0.010 0.000 0.259 243 L C -1.183 175.484 176.870 -0.337 0.000 0.934 243 L CA -0.730 53.938 54.840 -0.287 0.000 0.865 243 L CB 1.802 43.726 42.059 -0.225 0.000 1.352 243 L HN 0.611 nan 8.230 nan 0.000 0.410 244 F N 1.646 121.617 119.950 0.035 0.000 2.421 244 F HA 0.738 5.258 4.527 -0.011 0.000 0.337 244 F C 0.588 176.339 175.800 -0.081 0.000 1.105 244 F CA -0.306 57.659 58.000 -0.058 0.000 1.049 244 F CB 2.199 41.094 39.000 -0.175 0.000 1.139 244 F HN 0.498 nan 8.300 nan 0.000 0.479 245 T N -0.241 114.312 114.554 -0.001 0.000 2.856 245 T HA 0.863 5.207 4.350 -0.010 0.000 0.283 245 T C -0.349 174.299 174.700 -0.087 0.000 1.008 245 T CA -0.875 61.208 62.100 -0.027 0.000 0.997 245 T CB 1.717 70.490 68.868 -0.158 0.000 0.992 245 T HN 0.873 nan 8.240 nan 0.000 0.454 246 G N 1.934 110.810 108.800 0.128 0.000 2.591 246 G HA2 0.653 4.607 3.960 -0.010 0.000 0.306 246 G HA3 0.653 4.607 3.960 -0.010 0.000 0.306 246 G C -1.421 173.557 174.900 0.130 0.000 1.334 246 G CA -1.055 44.183 45.100 0.230 0.000 0.981 246 G HN 0.873 nan 8.290 nan 0.000 0.491 247 L N 2.210 123.485 121.223 0.087 0.000 2.362 247 L HA 0.457 4.791 4.340 -0.010 0.000 0.275 247 L C -2.299 174.619 176.870 0.080 0.000 0.998 247 L CA -2.250 52.629 54.840 0.064 0.000 0.820 247 L CB 2.827 44.906 42.059 0.032 0.000 1.270 247 L HN 0.274 nan 8.230 nan 0.000 0.415 248 P HA 0.188 nan 4.420 nan 0.000 0.269 248 P C 0.685 178.014 177.300 0.049 0.000 1.209 248 P CA 0.278 63.414 63.100 0.061 0.000 0.776 248 P CB 0.855 32.586 31.700 0.052 0.000 0.876 249 G N -0.196 108.629 108.800 0.040 0.000 2.151 249 G HA2 0.097 4.052 3.960 -0.010 0.000 0.140 249 G HA3 0.097 4.052 3.960 -0.010 0.000 0.140 249 G C 0.248 175.168 174.900 0.032 0.000 1.020 249 G CA -0.044 45.076 45.100 0.033 0.000 0.688 249 G HN 0.782 nan 8.290 nan 0.000 0.500 250 A N 0.000 122.842 122.820 0.036 0.000 2.254 250 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 250 A CA 0.000 52.056 52.037 0.032 0.000 0.836 250 A CB 0.000 19.025 19.000 0.042 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486