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 1tpf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKPQPIAAA NWKCNGSQQS LSELIDLFNS TSINHDVQCV VASTFVHLAM DATA SEQUENCE TKERLSHPKF VIAAQNAIAK SGAFTGEVSL PILKDFGVNW IVLGHSERRA DATA SEQUENCE YYGETNEIVA DKVAAAVASG FMVIACIGET LQERESGRTA VVVLTQIAAI DATA SEQUENCE AKKLKKADWA KVVIAYEPVW AIGTGKVATP QQAQEAHALI RSWVSSKIGA DATA SEQUENCE DVAGELRILY GGSVNGKNAR TLYQQRDVNG FLVGGASLKP EFVDIIKATQ 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 S N 1.392 117.091 115.700 -0.002 0.000 2.686 2 S HA 0.539 5.010 4.470 0.002 0.000 0.270 2 S C -0.249 174.354 174.600 0.005 0.000 1.194 2 S CA -0.325 57.875 58.200 0.000 0.000 0.990 2 S CB 1.060 64.265 63.200 0.008 0.000 1.029 2 S HN 0.588 nan 8.310 nan 0.000 0.560 3 K N 1.978 122.383 120.400 0.009 0.000 2.270 3 K HA 0.371 4.692 4.320 0.002 0.000 0.276 3 K C -2.033 174.596 176.600 0.049 0.000 1.023 3 K CA -1.479 54.819 56.287 0.019 0.000 0.955 3 K CB 0.362 32.871 32.500 0.014 0.000 0.975 3 K HN 0.541 nan 8.250 nan 0.000 0.471 4 P HA -0.036 nan 4.420 nan 0.000 0.277 4 P C -0.979 176.375 177.300 0.089 0.000 1.276 4 P CA -0.529 62.611 63.100 0.067 0.000 0.788 4 P CB 0.404 32.145 31.700 0.068 0.000 1.114 5 Q N 1.209 121.058 119.800 0.082 0.000 2.247 5 Q HA 0.074 4.415 4.340 0.002 0.000 0.288 5 Q C -1.971 174.085 176.000 0.092 0.000 1.079 5 Q CA -1.258 54.593 55.803 0.079 0.000 0.932 5 Q CB 0.012 28.786 28.738 0.060 0.000 1.133 5 Q HN 0.229 nan 8.270 nan 0.000 0.377 6 P HA 0.238 nan 4.420 nan 0.000 0.274 6 P C -0.743 176.566 177.300 0.015 0.000 1.246 6 P CA -0.025 63.131 63.100 0.093 0.000 0.795 6 P CB 0.849 32.584 31.700 0.058 0.000 1.006 7 I N 0.013 120.592 120.570 0.013 0.000 2.533 7 I HA 0.496 4.667 4.170 0.002 0.000 0.290 7 I C -0.444 175.667 176.117 -0.010 0.000 1.056 7 I CA -0.939 60.352 61.300 -0.015 0.000 1.057 7 I CB 2.207 40.249 38.000 0.070 0.000 1.240 7 I HN 0.268 nan 8.210 nan 0.000 0.423 8 A N 5.151 127.939 122.820 -0.052 0.000 2.328 8 A HA 0.853 5.174 4.320 0.002 0.000 0.318 8 A C -0.364 177.313 177.584 0.154 0.000 1.347 8 A CA -0.461 51.612 52.037 0.060 0.000 0.842 8 A CB 0.676 19.605 19.000 -0.118 0.000 1.148 8 A HN 0.732 nan 8.150 nan 0.000 0.499 9 A N 2.052 124.997 122.820 0.208 0.000 2.276 9 A HA 0.756 5.077 4.320 0.002 0.000 0.316 9 A C 0.359 177.990 177.584 0.079 0.000 1.229 9 A CA 0.051 52.151 52.037 0.104 0.000 0.851 9 A CB 0.713 19.750 19.000 0.062 0.000 1.165 9 A HN 1.886 nan 8.150 nan 0.000 0.513 10 A N 2.829 125.523 122.820 -0.210 0.000 2.260 10 A HA 0.552 4.873 4.320 0.002 0.000 0.308 10 A C -0.049 177.306 177.584 -0.383 0.000 1.254 10 A CA -0.568 51.173 52.037 -0.493 0.000 0.874 10 A CB -0.045 18.346 19.000 -1.015 0.000 1.153 10 A HN 0.781 nan 8.150 nan 0.000 0.527 11 N N 2.968 121.569 118.700 -0.165 0.000 2.609 11 N HA 0.169 4.910 4.740 0.002 0.000 0.234 11 N C 0.084 175.618 175.510 0.041 0.000 1.001 11 N CA -0.702 52.289 53.050 -0.099 0.000 0.926 11 N CB 0.197 38.661 38.487 -0.039 0.000 1.130 11 N HN 0.665 nan 8.380 nan 0.000 0.510 12 W N 3.335 124.579 121.300 -0.093 0.000 2.699 12 W HA 0.115 4.775 4.660 0.001 0.000 0.249 12 W C 0.944 177.418 176.519 -0.075 0.000 1.280 12 W CA -0.120 57.175 57.345 -0.082 0.000 1.345 12 W CB -0.574 28.846 29.460 -0.067 0.000 1.128 12 W HN 0.533 nan 8.180 nan 0.000 0.642 13 K N -1.383 119.076 120.400 0.099 0.000 1.850 13 K HA -0.343 3.978 4.320 0.002 0.000 0.415 13 K C 0.198 176.818 176.600 0.032 0.000 1.767 13 K CA 1.170 57.460 56.287 0.005 0.000 0.759 13 K CB -1.655 30.841 32.500 -0.008 0.000 1.141 13 K HN 0.023 nan 8.250 nan 0.000 0.757 14 C N 3.619 122.931 119.300 0.019 0.000 2.700 14 C HA 0.285 4.746 4.460 0.002 0.000 0.529 14 C C -0.541 174.469 174.990 0.033 0.000 1.093 14 C CA -0.202 58.829 59.018 0.022 0.000 1.320 14 C CB -2.384 25.365 27.740 0.015 0.000 1.478 14 C HN 0.390 nan 8.230 nan 0.000 0.598 15 N N 1.041 119.774 118.700 0.054 0.000 2.825 15 N HA 0.695 5.436 4.740 0.002 0.000 0.253 15 N C -0.632 174.881 175.510 0.005 0.000 1.426 15 N CA 0.176 53.233 53.050 0.013 0.000 0.851 15 N CB 1.989 40.450 38.487 -0.044 0.000 1.470 15 N HN 0.708 nan 8.380 nan 0.000 0.517 16 G N 0.103 108.850 108.800 -0.088 0.000 2.592 16 G HA2 0.158 4.119 3.960 0.002 0.000 0.685 16 G HA3 0.158 4.119 3.960 0.002 0.000 0.685 16 G C -1.094 173.728 174.900 -0.130 0.000 1.278 16 G CA -0.338 44.623 45.100 -0.232 0.000 0.822 16 G HN 0.851 nan 8.290 nan 0.000 0.652 17 S N 0.059 115.614 115.700 -0.243 0.000 2.599 17 S HA 0.656 5.127 4.470 0.002 0.000 0.294 17 S C 0.953 175.420 174.600 -0.222 0.000 1.094 17 S CA -0.027 58.092 58.200 -0.136 0.000 0.931 17 S CB 2.239 65.380 63.200 -0.099 0.000 1.093 17 S HN 0.830 nan 8.310 nan 0.000 0.488 18 Q N 0.511 120.247 119.800 -0.107 0.000 2.124 18 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 18 Q C 2.103 178.017 176.000 -0.143 0.000 0.977 18 Q CA 1.743 57.476 55.803 -0.117 0.000 0.850 18 Q CB -0.214 28.513 28.738 -0.019 0.000 0.901 18 Q HN 0.830 nan 8.270 nan 0.000 0.429 19 Q N 0.200 119.928 119.800 -0.119 0.000 2.020 19 Q HA -0.188 4.152 4.340 0.002 0.000 0.202 19 Q C 2.321 178.224 176.000 -0.163 0.000 0.982 19 Q CA 1.873 57.606 55.803 -0.117 0.000 0.838 19 Q CB -0.040 28.645 28.738 -0.089 0.000 0.899 19 Q HN 0.428 nan 8.270 nan 0.000 0.423 20 S N 0.285 115.867 115.700 -0.197 0.000 2.356 20 S HA -0.154 4.317 4.470 0.002 0.000 0.223 20 S C 2.002 176.396 174.600 -0.343 0.000 1.032 20 S CA 1.221 59.273 58.200 -0.247 0.000 1.005 20 S CB -0.701 62.352 63.200 -0.246 0.000 0.867 20 S HN 0.439 nan 8.310 nan 0.000 0.449 21 L N 1.126 122.097 121.223 -0.421 0.000 2.141 21 L HA -0.022 4.319 4.340 0.002 0.000 0.209 21 L C 2.966 179.633 176.870 -0.338 0.000 1.094 21 L CA 1.154 55.679 54.840 -0.524 0.000 0.763 21 L CB -0.845 40.846 42.059 -0.613 0.000 0.908 21 L HN 0.352 nan 8.230 nan 0.000 0.437 22 S N -0.226 115.331 115.700 -0.239 0.000 2.368 22 S HA -0.178 4.293 4.470 0.002 0.000 0.225 22 S C 1.855 176.349 174.600 -0.176 0.000 1.030 22 S CA 1.282 59.384 58.200 -0.163 0.000 0.999 22 S CB -0.119 63.011 63.200 -0.116 0.000 0.844 22 S HN 0.458 nan 8.310 nan 0.000 0.459 23 E N 0.741 120.827 120.200 -0.190 0.000 2.077 23 E HA -0.128 4.223 4.350 0.002 0.000 0.193 23 E C 2.159 178.616 176.600 -0.237 0.000 0.989 23 E CA 0.858 57.153 56.400 -0.175 0.000 0.800 23 E CB -0.271 29.338 29.700 -0.152 0.000 0.746 23 E HN 0.396 nan 8.360 nan 0.000 0.452 24 L N 0.943 121.961 121.223 -0.341 0.000 2.046 24 L HA -0.173 4.168 4.340 0.002 0.000 0.208 24 L C 2.268 178.677 176.870 -0.770 0.000 1.077 24 L CA 1.120 55.640 54.840 -0.534 0.000 0.747 24 L CB -0.056 41.667 42.059 -0.560 0.000 0.896 24 L HN 0.105 nan 8.230 nan 0.000 0.432 25 I N -0.282 119.988 120.570 -0.500 0.000 2.394 25 I HA -0.262 3.909 4.170 0.002 0.000 0.251 25 I C 1.948 177.939 176.117 -0.209 0.000 1.136 25 I CA 0.871 61.957 61.300 -0.356 0.000 1.425 25 I CB -0.427 37.495 38.000 -0.130 0.000 1.079 25 I HN 0.275 nan 8.210 nan 0.000 0.425 26 D N 0.716 121.014 120.400 -0.170 0.000 2.097 26 D HA -0.173 4.468 4.640 0.002 0.000 0.195 26 D C 2.030 178.307 176.300 -0.038 0.000 0.989 26 D CA 1.118 55.070 54.000 -0.081 0.000 0.827 26 D CB -0.298 40.458 40.800 -0.074 0.000 0.966 26 D HN 0.145 nan 8.370 nan 0.000 0.456 27 L N 0.550 121.727 121.223 -0.078 0.000 1.971 27 L HA -0.205 4.136 4.340 0.002 0.000 0.215 27 L C 2.108 179.098 176.870 0.200 0.000 1.072 27 L CA 1.709 56.566 54.840 0.029 0.000 0.758 27 L CB -0.988 41.064 42.059 -0.012 0.000 0.889 27 L HN -0.088 nan 8.230 nan 0.000 0.433 28 F N 0.355 120.304 119.950 -0.001 0.000 2.161 28 F HA -0.205 4.324 4.527 0.002 0.000 0.300 28 F C 2.480 178.267 175.800 -0.021 0.000 1.089 28 F CA 1.157 59.115 58.000 -0.070 0.000 1.282 28 F CB -1.629 37.121 39.000 -0.417 0.000 1.010 28 F HN 0.315 nan 8.300 nan 0.000 0.485 29 N N -0.588 118.216 118.700 0.175 0.000 2.396 29 N HA -0.090 4.651 4.740 0.002 0.000 0.180 29 N C 1.591 177.206 175.510 0.175 0.000 1.028 29 N CA 0.763 53.913 53.050 0.166 0.000 0.893 29 N CB -0.259 38.267 38.487 0.065 0.000 0.967 29 N HN 0.076 nan 8.380 nan 0.000 0.440 30 S N -0.329 115.466 115.700 0.158 0.000 2.634 30 S HA 0.127 4.598 4.470 0.002 0.000 0.221 30 S C 0.250 174.947 174.600 0.162 0.000 0.952 30 S CA -0.030 58.244 58.200 0.124 0.000 0.930 30 S CB 0.333 63.589 63.200 0.093 0.000 0.780 30 S HN 0.154 nan 8.310 nan 0.000 0.498 31 T N 1.627 116.332 114.554 0.252 0.000 2.837 31 T HA 0.297 4.647 4.350 0.002 0.000 0.285 31 T C -0.151 174.710 174.700 0.267 0.000 0.984 31 T CA -0.185 62.055 62.100 0.234 0.000 1.049 31 T CB 1.567 70.580 68.868 0.242 0.000 0.947 31 T HN 0.010 nan 8.240 nan 0.000 0.472 32 S N 2.900 118.704 115.700 0.174 0.000 2.465 32 S HA 0.521 4.992 4.470 0.002 0.000 0.279 32 S C -0.310 174.377 174.600 0.145 0.000 1.201 32 S CA -0.707 57.590 58.200 0.162 0.000 1.053 32 S CB -0.243 63.014 63.200 0.096 0.000 0.953 32 S HN 0.518 nan 8.310 nan 0.000 0.488 33 I N 5.478 126.147 120.570 0.165 0.000 2.411 33 I HA 0.290 4.461 4.170 0.002 0.000 0.284 33 I C 0.483 176.632 176.117 0.054 0.000 1.012 33 I CA -0.477 60.859 61.300 0.060 0.000 1.119 33 I CB 1.569 39.521 38.000 -0.081 0.000 1.261 33 I HN 0.660 nan 8.210 nan 0.000 0.448 34 N N 3.375 122.147 118.700 0.121 0.000 2.300 34 N HA -0.066 4.675 4.740 0.002 0.000 0.179 34 N C 0.578 176.163 175.510 0.124 0.000 1.016 34 N CA 0.651 53.773 53.050 0.120 0.000 0.876 34 N CB 0.105 38.655 38.487 0.105 0.000 0.979 34 N HN 0.600 nan 8.380 nan 0.000 0.432 35 H N -0.258 118.790 119.070 -0.036 0.000 2.530 35 H HA 0.265 4.822 4.556 0.002 0.000 0.342 35 H C -0.773 174.527 175.328 -0.047 0.000 1.312 35 H CA -0.682 55.342 56.048 -0.039 0.000 1.376 35 H CB 0.008 29.739 29.762 -0.053 0.000 1.692 35 H HN -0.143 nan 8.280 nan 0.000 0.622 36 D N 0.461 120.828 120.400 -0.054 0.000 2.342 36 D HA 0.278 4.919 4.640 0.002 0.000 0.260 36 D C -0.964 175.226 176.300 -0.183 0.000 1.278 36 D CA 0.091 54.031 54.000 -0.100 0.000 0.910 36 D CB -0.295 40.506 40.800 0.002 0.000 1.079 36 D HN 0.394 nan 8.370 nan 0.000 0.496 37 V N 3.821 123.549 119.914 -0.311 0.000 2.891 37 V HA 0.333 4.453 4.120 0.002 0.000 0.304 37 V C -1.496 174.421 176.094 -0.297 0.000 1.171 37 V CA -0.819 61.294 62.300 -0.312 0.000 0.943 37 V CB 2.163 33.693 31.823 -0.488 0.000 1.037 37 V HN 0.485 nan 8.190 nan 0.000 0.427 38 Q N 5.051 124.718 119.800 -0.222 0.000 2.322 38 Q HA 0.512 4.852 4.340 0.002 0.000 0.256 38 Q C -0.943 174.822 176.000 -0.391 0.000 0.960 38 Q CA 0.011 55.656 55.803 -0.264 0.000 0.934 38 Q CB 0.914 29.570 28.738 -0.136 0.000 1.200 38 Q HN 0.879 nan 8.270 nan 0.000 0.435 39 C N 3.786 122.740 119.300 -0.578 0.000 2.341 39 C HA 0.780 5.241 4.460 0.002 0.000 0.338 39 C C -0.459 174.206 174.990 -0.541 0.000 1.257 39 C CA -0.749 57.852 59.018 -0.695 0.000 1.883 39 C CB 0.618 27.443 27.740 -1.525 0.000 2.334 39 C HN 0.676 nan 8.230 nan 0.000 0.524 40 V N 3.837 123.545 119.914 -0.343 0.000 2.656 40 V HA 0.563 4.684 4.120 0.002 0.000 0.307 40 V C -0.538 175.423 176.094 -0.222 0.000 1.051 40 V CA -0.455 61.636 62.300 -0.347 0.000 0.893 40 V CB 1.945 33.489 31.823 -0.465 0.000 0.999 40 V HN 0.652 nan 8.190 nan 0.000 0.426 41 V N 3.515 123.285 119.914 -0.241 0.000 2.407 41 V HA 0.728 4.849 4.120 0.002 0.000 0.291 41 V C 0.243 176.062 176.094 -0.458 0.000 1.018 41 V CA -0.475 61.547 62.300 -0.464 0.000 0.842 41 V CB 1.753 33.297 31.823 -0.464 0.000 0.996 41 V HN 0.993 nan 8.190 nan 0.000 0.426 42 A N 4.216 126.729 122.820 -0.511 0.000 2.322 42 A HA 0.742 5.062 4.320 0.002 0.000 0.327 42 A C 0.404 177.815 177.584 -0.287 0.000 1.394 42 A CA -0.281 51.582 52.037 -0.289 0.000 0.921 42 A CB 0.445 19.348 19.000 -0.162 0.000 1.153 42 A HN 0.926 nan 8.150 nan 0.000 0.523 43 S N 1.609 117.222 115.700 -0.146 0.000 2.730 43 S HA 0.719 5.190 4.470 0.002 0.000 0.284 43 S C 0.585 175.227 174.600 0.069 0.000 1.153 43 S CA 0.118 58.410 58.200 0.154 0.000 0.995 43 S CB 0.627 64.045 63.200 0.362 0.000 1.058 43 S HN 1.263 nan 8.310 nan 0.000 0.552 44 T N -0.969 113.677 114.554 0.153 0.000 2.802 44 T HA 0.225 4.576 4.350 0.002 0.000 0.305 44 T C 0.723 175.375 174.700 -0.079 0.000 1.053 44 T CA -0.294 61.762 62.100 -0.074 0.000 1.058 44 T CB -0.362 68.480 68.868 -0.042 0.000 0.988 44 T HN 0.427 nan 8.240 nan 0.000 0.539 45 F N 0.868 120.800 119.950 -0.029 0.000 2.161 45 F HA -0.052 4.475 4.527 0.001 0.000 0.300 45 F C 2.676 178.416 175.800 -0.100 0.000 1.089 45 F CA 0.773 58.736 58.000 -0.062 0.000 1.282 45 F CB -1.312 37.630 39.000 -0.097 0.000 1.010 45 F HN 0.367 nan 8.300 nan 0.000 0.485 46 V N -0.737 119.182 119.914 0.008 0.000 2.490 46 V HA -0.297 3.824 4.120 0.002 0.000 0.250 46 V C 1.592 177.636 176.094 -0.084 0.000 1.061 46 V CA 2.105 64.328 62.300 -0.127 0.000 1.064 46 V CB -0.906 30.723 31.823 -0.324 0.000 0.670 46 V HN 0.465 nan 8.190 nan 0.000 0.461 47 H N -1.307 117.833 119.070 0.118 0.000 2.539 47 H HA 0.240 4.796 4.556 0.001 0.000 0.269 47 H C 1.924 177.362 175.328 0.183 0.000 0.980 47 H CA -0.182 55.950 56.048 0.140 0.000 1.152 47 H CB 0.078 29.933 29.762 0.156 0.000 1.407 47 H HN 0.304 nan 8.280 nan 0.000 0.564 48 L N 0.265 121.657 121.223 0.283 0.000 2.046 48 L HA -0.182 4.159 4.340 0.002 0.000 0.208 48 L C 2.706 179.813 176.870 0.396 0.000 1.077 48 L CA 0.996 56.033 54.840 0.327 0.000 0.747 48 L CB -0.394 41.877 42.059 0.354 0.000 0.896 48 L HN 0.408 nan 8.230 nan 0.000 0.432 49 A N -0.051 123.024 122.820 0.426 0.000 1.851 49 A HA -0.302 4.019 4.320 0.002 0.000 0.216 49 A C 2.364 180.081 177.584 0.221 0.000 1.195 49 A CA 2.187 54.461 52.037 0.395 0.000 0.622 49 A CB -0.669 18.567 19.000 0.393 0.000 0.831 49 A HN 0.430 nan 8.150 nan 0.000 0.444 50 M N -0.469 119.253 119.600 0.204 0.000 2.149 50 M HA -0.154 4.327 4.480 0.002 0.000 0.261 50 M C 1.967 178.344 176.300 0.128 0.000 1.064 50 M CA 2.252 57.637 55.300 0.143 0.000 1.102 50 M CB -0.496 32.184 32.600 0.133 0.000 1.369 50 M HN 0.466 nan 8.290 nan 0.000 0.408 51 T N 0.572 115.231 114.554 0.174 0.000 2.701 51 T HA -0.185 4.166 4.350 0.002 0.000 0.263 51 T C 1.693 176.457 174.700 0.105 0.000 1.040 51 T CA 1.778 63.970 62.100 0.153 0.000 1.147 51 T CB -0.288 68.694 68.868 0.191 0.000 0.865 51 T HN 0.461 nan 8.240 nan 0.000 0.426 52 K N 0.659 121.127 120.400 0.113 0.000 2.152 52 K HA -0.178 4.143 4.320 0.002 0.000 0.206 52 K C 2.053 178.672 176.600 0.033 0.000 1.048 52 K CA 1.435 57.760 56.287 0.063 0.000 0.933 52 K CB 0.018 32.545 32.500 0.044 0.000 0.721 52 K HN 0.138 nan 8.250 nan 0.000 0.447 53 E N -0.132 120.093 120.200 0.042 0.000 2.190 53 E HA 0.015 4.366 4.350 0.002 0.000 0.191 53 E C 1.629 178.243 176.600 0.024 0.000 0.978 53 E CA 0.843 57.258 56.400 0.024 0.000 0.839 53 E CB 0.342 30.062 29.700 0.033 0.000 0.787 53 E HN 0.259 nan 8.360 nan 0.000 0.473 54 R N -0.602 119.916 120.500 0.031 0.000 2.254 54 R HA 0.236 4.577 4.340 0.002 0.000 0.193 54 R C 0.356 176.665 176.300 0.016 0.000 0.929 54 R CA -0.125 55.986 56.100 0.018 0.000 1.038 54 R CB 0.335 30.640 30.300 0.009 0.000 1.009 54 R HN 0.094 nan 8.270 nan 0.000 0.512 55 L N 3.165 124.404 121.223 0.026 0.000 2.433 55 L HA 0.043 4.384 4.340 0.002 0.000 0.284 55 L C 0.597 177.492 176.870 0.042 0.000 1.120 55 L CA 0.251 55.102 54.840 0.017 0.000 0.879 55 L CB 0.867 42.938 42.059 0.020 0.000 1.232 55 L HN 0.215 nan 8.230 nan 0.000 0.454 56 S N 1.613 117.342 115.700 0.048 0.000 2.511 56 S HA 0.006 4.477 4.470 0.002 0.000 0.214 56 S C 0.811 175.475 174.600 0.107 0.000 0.997 56 S CA -0.297 57.939 58.200 0.059 0.000 0.908 56 S CB -0.102 63.114 63.200 0.027 0.000 0.803 56 S HN 0.637 nan 8.310 nan 0.000 0.504 57 H N 4.930 124.038 119.070 0.063 0.000 3.107 57 H HA 0.148 4.704 4.556 0.001 0.000 0.301 57 H C -1.807 173.636 175.328 0.192 0.000 0.981 57 H CA -1.217 54.923 56.048 0.155 0.000 1.443 57 H CB 1.134 31.044 29.762 0.247 0.000 1.479 57 H HN 0.107 nan 8.280 nan 0.000 0.564 58 P HA -0.090 nan 4.420 nan 0.000 0.228 58 P C 0.684 178.134 177.300 0.251 0.000 1.151 58 P CA 1.140 64.368 63.100 0.212 0.000 0.770 58 P CB 0.258 32.010 31.700 0.088 0.000 0.786 59 K N -1.638 119.033 120.400 0.452 0.000 2.444 59 K HA 0.123 4.444 4.320 0.002 0.000 0.193 59 K C 0.110 176.551 176.600 -0.265 0.000 1.024 59 K CA 0.110 56.397 56.287 0.000 0.000 1.077 59 K CB -0.010 32.385 32.500 -0.175 0.000 0.833 59 K HN 0.173 nan 8.250 nan 0.000 0.517 60 F N 0.681 120.583 119.950 -0.079 0.000 2.492 60 F HA 0.267 4.796 4.527 0.003 0.000 0.327 60 F C 0.190 175.906 175.800 -0.141 0.000 1.079 60 F CA -1.206 56.706 58.000 -0.147 0.000 0.967 60 F CB 1.493 40.442 39.000 -0.085 0.000 1.169 60 F HN -0.313 nan 8.300 nan 0.000 0.472 61 V N 0.840 120.702 119.914 -0.087 0.000 2.914 61 V HA 0.689 4.809 4.120 0.002 0.000 0.314 61 V C -0.689 175.311 176.094 -0.157 0.000 1.084 61 V CA -1.020 61.177 62.300 -0.171 0.000 0.963 61 V CB 1.928 33.502 31.823 -0.415 0.000 1.025 61 V HN 0.646 nan 8.190 nan 0.000 0.432 62 I N 2.047 122.584 120.570 -0.055 0.000 2.676 62 I HA 0.898 5.069 4.170 0.002 0.000 0.309 62 I C 0.461 176.611 176.117 0.054 0.000 0.990 62 I CA -0.134 61.157 61.300 -0.015 0.000 1.168 62 I CB 1.879 39.913 38.000 0.056 0.000 1.343 62 I HN 1.137 nan 8.210 nan 0.000 0.482 63 A N 3.279 126.131 122.820 0.053 0.000 2.594 63 A HA 0.926 5.247 4.320 0.002 0.000 0.291 63 A C -1.256 176.400 177.584 0.120 0.000 1.105 63 A CA -0.597 51.544 52.037 0.174 0.000 0.694 63 A CB 1.340 20.434 19.000 0.156 0.000 1.291 63 A HN 0.751 nan 8.150 nan 0.000 0.410 64 A N -0.517 122.402 122.820 0.165 0.000 2.282 64 A HA 0.621 4.942 4.320 0.002 0.000 0.319 64 A C 0.245 177.807 177.584 -0.036 0.000 1.121 64 A CA -0.418 51.659 52.037 0.067 0.000 0.836 64 A CB 0.621 19.748 19.000 0.212 0.000 1.146 64 A HN 0.804 nan 8.150 nan 0.000 0.494 65 Q N -0.197 119.479 119.800 -0.206 0.000 2.360 65 Q HA 0.148 4.489 4.340 0.002 0.000 0.202 65 Q C -0.258 175.669 176.000 -0.122 0.000 0.915 65 Q CA 0.275 55.975 55.803 -0.173 0.000 0.943 65 Q CB 0.209 28.799 28.738 -0.247 0.000 1.064 65 Q HN 0.711 nan 8.270 nan 0.000 0.511 66 N N -0.918 117.736 118.700 -0.075 0.000 3.951 66 N HA 0.517 5.258 4.740 0.002 0.000 0.222 66 N C -2.199 173.426 175.510 0.192 0.000 1.352 66 N CA 0.117 53.187 53.050 0.034 0.000 0.852 66 N CB 0.853 39.361 38.487 0.034 0.000 1.444 66 N HN -0.009 nan 8.380 nan 0.000 0.473 67 A N 0.121 122.996 122.820 0.090 0.000 2.522 67 A HA 0.601 4.921 4.320 0.002 0.000 0.291 67 A C -1.560 175.981 177.584 -0.071 0.000 1.039 67 A CA -0.474 51.580 52.037 0.028 0.000 0.643 67 A CB 0.132 19.102 19.000 -0.050 0.000 1.310 67 A HN 0.937 nan 8.150 nan 0.000 0.436 68 I N -1.790 118.706 120.570 -0.124 0.000 2.750 68 I HA 0.793 4.964 4.170 0.002 0.000 0.308 68 I C 1.002 177.013 176.117 -0.177 0.000 1.016 68 I CA -0.424 60.765 61.300 -0.185 0.000 1.098 68 I CB 2.096 39.923 38.000 -0.289 0.000 1.279 68 I HN 0.890 nan 8.210 nan 0.000 0.454 69 A N 4.095 126.806 122.820 -0.180 0.000 1.930 69 A HA 0.070 4.391 4.320 0.002 0.000 0.217 69 A C 1.080 178.607 177.584 -0.094 0.000 1.175 69 A CA 1.181 53.138 52.037 -0.133 0.000 0.627 69 A CB -0.169 18.762 19.000 -0.114 0.000 0.815 69 A HN 0.795 nan 8.150 nan 0.000 0.443 70 K N -0.902 119.434 120.400 -0.107 0.000 2.444 70 K HA 0.533 4.854 4.320 0.002 0.000 0.252 70 K C -0.847 175.777 176.600 0.040 0.000 0.993 70 K CA -0.588 55.690 56.287 -0.016 0.000 0.847 70 K CB 2.057 34.573 32.500 0.026 0.000 1.340 70 K HN 0.153 nan 8.250 nan 0.000 0.446 71 S N -0.272 115.484 115.700 0.092 0.000 2.632 71 S HA 0.747 5.218 4.470 0.002 0.000 0.267 71 S C 0.178 174.923 174.600 0.242 0.000 1.276 71 S CA 0.081 58.363 58.200 0.137 0.000 0.998 71 S CB 1.370 64.613 63.200 0.071 0.000 0.953 71 S HN 0.868 nan 8.310 nan 0.000 0.547 72 G N -0.146 108.777 108.800 0.205 0.000 2.332 72 G HA2 0.384 4.345 3.960 0.002 0.000 0.265 72 G HA3 0.384 4.345 3.960 0.002 0.000 0.265 72 G C -1.079 173.674 174.900 -0.245 0.000 1.329 72 G CA -0.337 44.770 45.100 0.012 0.000 0.949 72 G HN 0.973 nan 8.290 nan 0.000 0.476 73 A N -0.012 122.389 122.820 -0.698 0.000 3.026 73 A HA 0.640 4.961 4.320 0.002 0.000 0.272 73 A C -0.646 176.358 177.584 -0.967 0.000 1.782 73 A CA 0.132 51.765 52.037 -0.674 0.000 1.451 73 A CB -1.344 17.355 19.000 -0.501 0.000 1.081 73 A HN 0.956 nan 8.150 nan 0.000 0.611 74 F N 0.308 120.235 119.950 -0.039 0.000 2.710 74 F HA 0.198 4.725 4.527 0.001 0.000 0.345 74 F C 0.617 176.384 175.800 -0.054 0.000 1.362 74 F CA -0.676 57.298 58.000 -0.043 0.000 1.175 74 F CB 0.432 39.404 39.000 -0.047 0.000 1.561 74 F HN 0.129 nan 8.300 nan 0.000 0.593 75 T N 1.158 115.740 114.554 0.046 0.000 2.849 75 T HA 0.326 4.676 4.350 0.002 0.000 0.289 75 T C 1.228 175.938 174.700 0.016 0.000 1.010 75 T CA 1.679 63.786 62.100 0.012 0.000 1.161 75 T CB 0.495 69.356 68.868 -0.013 0.000 0.989 75 T HN 1.020 nan 8.240 nan 0.000 0.523 76 G N 2.872 111.662 108.800 -0.016 0.000 2.258 76 G HA2 -0.183 3.778 3.960 0.002 0.000 0.233 76 G HA3 -0.183 3.778 3.960 0.002 0.000 0.233 76 G C 0.048 174.908 174.900 -0.067 0.000 1.006 76 G CA -0.314 44.764 45.100 -0.035 0.000 0.620 76 G HN 0.628 nan 8.290 nan 0.000 0.511 77 E N -0.095 120.071 120.200 -0.057 0.000 2.250 77 E HA 0.671 5.021 4.350 0.002 0.000 0.265 77 E C -0.229 176.237 176.600 -0.224 0.000 1.033 77 E CA -0.532 55.798 56.400 -0.116 0.000 0.888 77 E CB 2.219 31.881 29.700 -0.062 0.000 1.151 77 E HN 0.277 nan 8.360 nan 0.000 0.412 78 V N 1.132 120.830 119.914 -0.361 0.000 2.604 78 V HA 0.287 4.407 4.120 0.002 0.000 0.305 78 V C 0.140 176.088 176.094 -0.243 0.000 1.043 78 V CA -0.718 61.319 62.300 -0.439 0.000 0.888 78 V CB 1.797 33.005 31.823 -1.025 0.000 0.995 78 V HN 0.773 nan 8.190 nan 0.000 0.429 79 S N 4.193 119.801 115.700 -0.153 0.000 2.687 79 S HA 0.600 5.071 4.470 0.002 0.000 0.283 79 S C 0.946 175.518 174.600 -0.048 0.000 1.170 79 S CA -0.770 57.374 58.200 -0.093 0.000 1.008 79 S CB 1.296 64.468 63.200 -0.046 0.000 1.026 79 S HN 0.496 nan 8.310 nan 0.000 0.541 80 L N 0.650 121.839 121.223 -0.055 0.000 2.012 80 L HA -0.006 4.335 4.340 0.002 0.000 0.210 80 L C -0.718 176.257 176.870 0.175 0.000 1.073 80 L CA 1.277 56.108 54.840 -0.015 0.000 0.748 80 L CB -1.861 40.121 42.059 -0.128 0.000 0.891 80 L HN 0.509 nan 8.230 nan 0.000 0.431 81 P HA -0.190 nan 4.420 nan 0.000 0.216 81 P C 1.824 179.195 177.300 0.120 0.000 1.150 81 P CA 1.604 64.776 63.100 0.119 0.000 0.843 81 P CB 0.018 31.762 31.700 0.073 0.000 0.787 82 I N -1.610 119.010 120.570 0.084 0.000 2.252 82 I HA -0.197 3.973 4.170 0.002 0.000 0.245 82 I C 2.293 178.494 176.117 0.139 0.000 1.102 82 I CA 1.181 62.522 61.300 0.068 0.000 1.385 82 I CB -0.538 37.450 38.000 -0.021 0.000 1.064 82 I HN -0.110 nan 8.210 nan 0.000 0.414 83 L N 0.553 121.890 121.223 0.191 0.000 2.046 83 L HA -0.230 4.111 4.340 0.002 0.000 0.208 83 L C 2.630 179.706 176.870 0.343 0.000 1.077 83 L CA 1.404 56.434 54.840 0.316 0.000 0.747 83 L CB -0.557 41.757 42.059 0.425 0.000 0.896 83 L HN 0.196 nan 8.230 nan 0.000 0.432 84 K N 0.400 120.992 120.400 0.319 0.000 2.026 84 K HA -0.276 4.045 4.320 0.002 0.000 0.208 84 K C 1.784 178.445 176.600 0.102 0.000 1.048 84 K CA 2.190 58.545 56.287 0.113 0.000 0.929 84 K CB -0.135 32.423 32.500 0.096 0.000 0.713 84 K HN 0.216 nan 8.250 nan 0.000 0.439 85 D N -0.503 119.982 120.400 0.142 0.000 2.182 85 D HA -0.200 4.441 4.640 0.002 0.000 0.201 85 D C 1.478 177.885 176.300 0.179 0.000 0.986 85 D CA 0.909 54.986 54.000 0.129 0.000 0.847 85 D CB -0.077 40.802 40.800 0.130 0.000 0.942 85 D HN 0.230 nan 8.370 nan 0.000 0.467 86 F N 0.009 119.989 119.950 0.051 0.000 2.802 86 F HA 0.227 4.754 4.527 0.000 0.000 0.300 86 F C 1.634 177.465 175.800 0.052 0.000 1.168 86 F CA 0.938 58.971 58.000 0.056 0.000 1.433 86 F CB 0.194 39.241 39.000 0.078 0.000 1.115 86 F HN 0.102 nan 8.300 nan 0.000 0.582 87 G N 1.094 109.939 108.800 0.075 0.000 2.171 87 G HA2 -0.199 3.762 3.960 0.002 0.000 0.238 87 G HA3 -0.199 3.762 3.960 0.002 0.000 0.238 87 G C -0.405 174.527 174.900 0.054 0.000 1.039 87 G CA 0.173 45.270 45.100 -0.006 0.000 0.759 87 G HN 0.235 nan 8.290 nan 0.000 0.501 88 V N 0.738 120.734 119.914 0.136 0.000 2.398 88 V HA 0.456 4.577 4.120 0.002 0.000 0.286 88 V C 0.576 176.689 176.094 0.033 0.000 1.026 88 V CA -0.631 61.790 62.300 0.202 0.000 0.868 88 V CB 1.700 33.742 31.823 0.366 0.000 0.982 88 V HN 0.322 nan 8.190 nan 0.000 0.443 89 N N 2.519 121.270 118.700 0.084 0.000 2.171 89 N HA 0.112 4.853 4.740 0.002 0.000 0.212 89 N C -0.621 174.965 175.510 0.127 0.000 1.184 89 N CA 0.121 53.076 53.050 -0.158 0.000 0.888 89 N CB 0.812 39.266 38.487 -0.057 0.000 1.038 89 N HN 0.615 nan 8.380 nan 0.000 0.517 90 W N 0.960 122.383 121.300 0.205 0.000 2.761 90 W HA 0.672 5.333 4.660 0.001 0.000 0.340 90 W C -0.295 176.394 176.519 0.284 0.000 1.072 90 W CA -0.526 56.965 57.345 0.242 0.000 1.215 90 W CB 1.535 31.062 29.460 0.111 0.000 1.420 90 W HN -0.310 nan 8.180 nan 0.000 0.519 91 I N 1.694 122.497 120.570 0.389 0.000 2.841 91 I HA 0.471 4.642 4.170 0.002 0.000 0.298 91 I C -1.579 174.613 176.117 0.124 0.000 1.304 91 I CA -1.068 60.349 61.300 0.195 0.000 1.019 91 I CB 1.823 39.827 38.000 0.007 0.000 1.282 91 I HN 0.044 nan 8.210 nan 0.000 0.432 92 V N 7.254 127.217 119.914 0.082 0.000 2.370 92 V HA 0.490 4.611 4.120 0.002 0.000 0.279 92 V C -0.194 175.917 176.094 0.029 0.000 1.029 92 V CA -0.299 62.041 62.300 0.067 0.000 0.870 92 V CB 1.249 33.108 31.823 0.060 0.000 0.984 92 V HN 0.433 nan 8.190 nan 0.000 0.451 93 L N 3.410 124.645 121.223 0.019 0.000 2.370 93 L HA 0.761 5.102 4.340 0.002 0.000 0.266 93 L C 0.974 177.851 176.870 0.013 0.000 1.002 93 L CA -0.382 54.457 54.840 -0.001 0.000 0.818 93 L CB 2.043 44.073 42.059 -0.048 0.000 1.325 93 L HN 0.819 nan 8.230 nan 0.000 0.418 94 G N 0.302 109.114 108.800 0.020 0.000 2.147 94 G HA2 -0.262 3.699 3.960 0.002 0.000 0.244 94 G HA3 -0.262 3.699 3.960 0.002 0.000 0.244 94 G C 0.291 175.199 174.900 0.013 0.000 1.005 94 G CA 0.060 45.165 45.100 0.008 0.000 0.713 94 G HN 0.795 nan 8.290 nan 0.000 0.515 95 H N 1.232 120.283 119.070 -0.031 0.000 3.038 95 H HA 0.199 4.756 4.556 0.002 0.000 0.338 95 H C 2.125 177.408 175.328 -0.074 0.000 1.041 95 H CA 1.200 57.220 56.048 -0.047 0.000 1.394 95 H CB 0.868 30.614 29.762 -0.028 0.000 1.357 95 H HN 0.427 nan 8.280 nan 0.000 0.600 96 S N 3.148 118.536 115.700 -0.520 0.000 2.392 96 S HA -0.234 4.237 4.470 0.002 0.000 0.232 96 S C 1.576 176.069 174.600 -0.178 0.000 1.041 96 S CA 1.724 59.728 58.200 -0.326 0.000 1.026 96 S CB -0.183 62.764 63.200 -0.423 0.000 0.845 96 S HN 0.770 nan 8.310 nan 0.000 0.465 97 E N 1.014 121.282 120.200 0.113 0.000 2.150 97 E HA -0.025 4.325 4.350 0.002 0.000 0.193 97 E C 2.521 179.061 176.600 -0.101 0.000 0.985 97 E CA 0.913 57.243 56.400 -0.117 0.000 0.814 97 E CB -0.082 29.689 29.700 0.119 0.000 0.752 97 E HN 0.540 nan 8.360 nan 0.000 0.466 98 R N 0.280 120.862 120.500 0.137 0.000 2.090 98 R HA 0.037 4.378 4.340 0.002 0.000 0.228 98 R C 2.271 178.614 176.300 0.071 0.000 1.110 98 R CA 0.707 56.944 56.100 0.228 0.000 0.973 98 R CB -0.102 30.337 30.300 0.232 0.000 0.869 98 R HN 0.072 nan 8.270 nan 0.000 0.440 99 R N 0.264 120.751 120.500 -0.022 0.000 2.092 99 R HA -0.020 4.321 4.340 0.002 0.000 0.231 99 R C 2.178 178.411 176.300 -0.112 0.000 1.119 99 R CA 1.351 57.417 56.100 -0.058 0.000 0.970 99 R CB -0.108 30.142 30.300 -0.084 0.000 0.864 99 R HN 0.168 nan 8.270 nan 0.000 0.440 100 A N -0.224 122.457 122.820 -0.232 0.000 1.903 100 A HA -0.056 4.265 4.320 0.002 0.000 0.213 100 A C 1.312 178.753 177.584 -0.238 0.000 1.185 100 A CA 0.790 52.653 52.037 -0.291 0.000 0.628 100 A CB -0.160 18.542 19.000 -0.497 0.000 0.830 100 A HN 0.244 nan 8.150 nan 0.000 0.446 101 Y N -2.628 117.468 120.300 -0.340 0.000 2.509 101 Y HA 0.192 4.743 4.550 0.001 0.000 0.270 101 Y C 0.507 175.980 175.900 -0.712 0.000 1.103 101 Y CA -0.301 57.415 58.100 -0.641 0.000 1.278 101 Y CB -0.153 37.596 38.460 -1.185 0.000 1.087 101 Y HN 0.398 nan 8.280 nan 0.000 0.542 102 Y N -0.890 119.503 120.300 0.154 0.000 2.713 102 Y HA 0.529 5.080 4.550 0.002 0.000 0.269 102 Y C 1.518 177.449 175.900 0.051 0.000 1.106 102 Y CA -0.969 57.189 58.100 0.096 0.000 1.174 102 Y CB 0.555 39.071 38.460 0.093 0.000 1.186 102 Y HN 0.130 nan 8.280 nan 0.000 0.555 103 G N 0.512 109.379 108.800 0.111 0.000 2.187 103 G HA2 -0.310 3.651 3.960 0.002 0.000 0.261 103 G HA3 -0.310 3.651 3.960 0.002 0.000 0.261 103 G C -0.114 174.817 174.900 0.052 0.000 1.000 103 G CA 0.101 45.242 45.100 0.069 0.000 0.718 103 G HN 0.507 nan 8.290 nan 0.000 0.519 104 E N 1.636 121.868 120.200 0.054 0.000 2.129 104 E HA 0.387 4.738 4.350 0.002 0.000 0.283 104 E C 0.993 177.595 176.600 0.002 0.000 1.080 104 E CA 0.289 56.706 56.400 0.028 0.000 0.867 104 E CB 0.524 30.246 29.700 0.036 0.000 1.056 104 E HN 0.486 nan 8.360 nan 0.000 0.404 105 T N 0.448 115.000 114.554 -0.003 0.000 2.862 105 T HA 0.127 4.478 4.350 0.002 0.000 0.276 105 T C 1.124 175.813 174.700 -0.019 0.000 0.974 105 T CA -0.833 61.260 62.100 -0.012 0.000 0.966 105 T CB 0.885 69.748 68.868 -0.008 0.000 1.072 105 T HN 0.177 nan 8.240 nan 0.000 0.538 106 N N 0.908 119.594 118.700 -0.024 0.000 2.094 106 N HA -0.137 4.603 4.740 0.002 0.000 0.191 106 N C 1.644 177.138 175.510 -0.027 0.000 1.023 106 N CA 1.642 54.674 53.050 -0.029 0.000 0.857 106 N CB -0.479 37.990 38.487 -0.031 0.000 1.013 106 N HN 0.715 nan 8.380 nan 0.000 0.426 107 E N 0.458 120.646 120.200 -0.021 0.000 2.107 107 E HA 0.037 4.388 4.350 0.002 0.000 0.191 107 E C 2.089 178.674 176.600 -0.025 0.000 0.982 107 E CA 0.339 56.727 56.400 -0.019 0.000 0.809 107 E CB -0.210 29.483 29.700 -0.012 0.000 0.756 107 E HN 0.359 nan 8.360 nan 0.000 0.459 108 I N 0.096 120.652 120.570 -0.023 0.000 2.179 108 I HA -0.248 3.923 4.170 0.002 0.000 0.242 108 I C 2.007 178.101 176.117 -0.038 0.000 1.088 108 I CA 0.727 62.009 61.300 -0.029 0.000 1.357 108 I CB -0.095 37.892 38.000 -0.021 0.000 1.051 108 I HN -0.001 nan 8.210 nan 0.000 0.409 109 V N 0.918 120.812 119.914 -0.034 0.000 2.332 109 V HA -0.337 3.784 4.120 0.002 0.000 0.248 109 V C 2.687 178.749 176.094 -0.054 0.000 1.055 109 V CA 2.026 64.301 62.300 -0.041 0.000 1.038 109 V CB -1.110 30.691 31.823 -0.036 0.000 0.651 109 V HN 0.520 nan 8.190 nan 0.000 0.450 110 A N -0.243 122.548 122.820 -0.048 0.000 1.940 110 A HA -0.279 4.042 4.320 0.002 0.000 0.219 110 A C 2.010 179.559 177.584 -0.059 0.000 1.176 110 A CA 2.162 54.167 52.037 -0.053 0.000 0.631 110 A CB -0.614 18.364 19.000 -0.036 0.000 0.814 110 A HN 0.549 nan 8.150 nan 0.000 0.446 111 D N -0.379 119.989 120.400 -0.053 0.000 2.117 111 D HA -0.090 4.551 4.640 0.002 0.000 0.198 111 D C 1.992 178.246 176.300 -0.075 0.000 0.982 111 D CA 1.265 55.231 54.000 -0.057 0.000 0.828 111 D CB -0.227 40.543 40.800 -0.051 0.000 0.967 111 D HN 0.500 nan 8.370 nan 0.000 0.464 112 K N 0.412 120.762 120.400 -0.083 0.000 2.002 112 K HA -0.087 4.234 4.320 0.002 0.000 0.209 112 K C 2.230 178.758 176.600 -0.121 0.000 1.048 112 K CA 0.698 56.922 56.287 -0.105 0.000 0.930 112 K CB -0.313 32.128 32.500 -0.098 0.000 0.714 112 K HN -0.036 nan 8.250 nan 0.000 0.438 113 V N 1.636 121.483 119.914 -0.112 0.000 2.252 113 V HA -0.331 3.790 4.120 0.002 0.000 0.249 113 V C 2.422 178.437 176.094 -0.131 0.000 1.056 113 V CA 2.228 64.450 62.300 -0.130 0.000 1.022 113 V CB -0.797 30.945 31.823 -0.136 0.000 0.641 113 V HN 0.431 nan 8.190 nan 0.000 0.445 114 A N -0.313 122.440 122.820 -0.111 0.000 1.908 114 A HA -0.160 4.161 4.320 0.002 0.000 0.218 114 A C 2.411 179.950 177.584 -0.075 0.000 1.181 114 A CA 2.328 54.309 52.037 -0.094 0.000 0.627 114 A CB -0.853 18.105 19.000 -0.070 0.000 0.818 114 A HN 0.626 nan 8.150 nan 0.000 0.445 115 A N -0.231 122.543 122.820 -0.077 0.000 1.902 115 A HA 0.165 4.486 4.320 0.002 0.000 0.217 115 A C 2.514 180.061 177.584 -0.061 0.000 1.181 115 A CA 2.113 54.111 52.037 -0.064 0.000 0.623 115 A CB -1.028 17.925 19.000 -0.079 0.000 0.818 115 A HN 1.063 nan 8.150 nan 0.000 0.443 116 A N -0.540 122.208 122.820 -0.121 0.000 1.858 116 A HA -0.043 4.278 4.320 0.002 0.000 0.216 116 A C 2.243 179.846 177.584 0.030 0.000 1.190 116 A CA 1.888 53.833 52.037 -0.154 0.000 0.617 116 A CB -1.068 17.767 19.000 -0.275 0.000 0.827 116 A HN 0.408 nan 8.150 nan 0.000 0.443 117 V N -0.133 119.760 119.914 -0.035 0.000 2.343 117 V HA -0.260 3.861 4.120 0.002 0.000 0.247 117 V C 3.041 179.137 176.094 0.003 0.000 1.051 117 V CA 1.987 64.268 62.300 -0.032 0.000 1.036 117 V CB -1.161 30.597 31.823 -0.108 0.000 0.654 117 V HN 0.629 nan 8.190 nan 0.000 0.451 118 A N -0.795 122.025 122.820 -0.000 0.000 1.972 118 A HA -0.170 4.151 4.320 0.002 0.000 0.219 118 A C 2.312 179.925 177.584 0.048 0.000 1.169 118 A CA 1.993 54.038 52.037 0.012 0.000 0.635 118 A CB -0.467 18.535 19.000 0.002 0.000 0.810 118 A HN 0.511 nan 8.150 nan 0.000 0.446 119 S N -1.571 114.194 115.700 0.108 0.000 2.603 119 S HA 0.345 4.816 4.470 0.002 0.000 0.220 119 S C 1.337 176.017 174.600 0.133 0.000 0.967 119 S CA 0.797 59.099 58.200 0.170 0.000 0.920 119 S CB -0.019 63.376 63.200 0.326 0.000 0.773 119 S HN 1.593 nan 8.310 nan 0.000 0.529 120 G N 0.798 109.651 108.800 0.087 0.000 2.141 120 G HA2 -0.234 3.727 3.960 0.002 0.000 0.242 120 G HA3 -0.234 3.727 3.960 0.002 0.000 0.242 120 G C -0.060 174.786 174.900 -0.090 0.000 0.982 120 G CA -0.443 44.642 45.100 -0.025 0.000 0.662 120 G HN 0.399 nan 8.290 nan 0.000 0.527 121 F N 0.309 120.194 119.950 -0.109 0.000 2.370 121 F HA 0.755 5.283 4.527 0.001 0.000 0.324 121 F C 1.045 176.672 175.800 -0.289 0.000 1.116 121 F CA -0.817 57.085 58.000 -0.163 0.000 1.123 121 F CB 0.825 39.755 39.000 -0.115 0.000 1.238 121 F HN -0.094 nan 8.300 nan 0.000 0.536 122 M N 2.575 121.984 119.600 -0.320 0.000 2.144 122 M HA 0.354 4.835 4.480 0.002 0.000 0.356 122 M C -0.876 175.169 176.300 -0.425 0.000 1.217 122 M CA -0.451 54.450 55.300 -0.665 0.000 1.087 122 M CB 1.004 32.515 32.600 -1.815 0.000 1.609 122 M HN 0.158 nan 8.290 nan 0.000 0.467 123 V N 5.160 124.917 119.914 -0.262 0.000 2.628 123 V HA 0.523 4.644 4.120 0.002 0.000 0.306 123 V C 0.033 176.098 176.094 -0.048 0.000 1.045 123 V CA -0.703 61.530 62.300 -0.111 0.000 0.905 123 V CB 2.442 34.195 31.823 -0.117 0.000 0.997 123 V HN 0.671 nan 8.190 nan 0.000 0.436 124 I N 3.910 124.512 120.570 0.053 0.000 2.310 124 I HA 0.510 4.681 4.170 0.002 0.000 0.287 124 I C 0.529 176.674 176.117 0.047 0.000 1.073 124 I CA -0.258 61.098 61.300 0.095 0.000 1.216 124 I CB 1.146 39.251 38.000 0.176 0.000 1.415 124 I HN 0.698 nan 8.210 nan 0.000 0.480 125 A N 6.166 128.995 122.820 0.015 0.000 2.276 125 A HA 0.471 4.792 4.320 0.002 0.000 0.300 125 A C -0.186 177.400 177.584 0.003 0.000 1.235 125 A CA -0.336 51.696 52.037 -0.008 0.000 0.867 125 A CB 0.189 19.163 19.000 -0.044 0.000 1.137 125 A HN 0.764 nan 8.150 nan 0.000 0.527 126 C N 3.616 122.908 119.300 -0.014 0.000 2.388 126 C HA 0.696 5.157 4.460 0.002 0.000 0.362 126 C C 0.499 175.448 174.990 -0.068 0.000 1.266 126 C CA -0.417 58.570 59.018 -0.052 0.000 2.028 126 C CB -1.066 26.614 27.740 -0.100 0.000 2.440 126 C HN 0.754 nan 8.230 nan 0.000 0.547 127 I N 0.555 121.085 120.570 -0.066 0.000 3.074 127 I HA 1.030 5.201 4.170 0.002 0.000 0.310 127 I C -0.187 175.884 176.117 -0.076 0.000 1.153 127 I CA -0.525 60.750 61.300 -0.041 0.000 0.993 127 I CB 2.347 40.357 38.000 0.016 0.000 1.237 127 I HN 0.811 nan 8.210 nan 0.000 0.443 128 G N 2.361 111.140 108.800 -0.035 0.000 2.376 128 G HA2 0.334 4.295 3.960 0.002 0.000 0.302 128 G HA3 0.334 4.295 3.960 0.002 0.000 0.302 128 G C -1.974 172.940 174.900 0.022 0.000 1.586 128 G CA -0.664 44.391 45.100 -0.074 0.000 0.907 128 G HN 1.004 nan 8.290 nan 0.000 0.655 129 E N 0.200 120.495 120.200 0.158 0.000 2.212 129 E HA 0.707 5.058 4.350 0.002 0.000 0.270 129 E C 0.400 177.130 176.600 0.217 0.000 0.956 129 E CA -0.214 56.285 56.400 0.164 0.000 0.825 129 E CB 1.627 31.429 29.700 0.169 0.000 1.167 129 E HN 0.773 nan 8.360 nan 0.000 0.400 130 T N -0.271 114.362 114.554 0.132 0.000 2.810 130 T HA 0.148 4.499 4.350 0.002 0.000 0.277 130 T C 1.365 176.185 174.700 0.200 0.000 0.973 130 T CA -0.618 61.565 62.100 0.138 0.000 0.949 130 T CB 0.661 69.561 68.868 0.054 0.000 1.075 130 T HN 0.403 nan 8.240 nan 0.000 0.537 131 L N 0.640 121.981 121.223 0.196 0.000 1.971 131 L HA -0.115 4.226 4.340 0.002 0.000 0.215 131 L C 3.014 179.927 176.870 0.072 0.000 1.072 131 L CA 2.294 57.242 54.840 0.180 0.000 0.758 131 L CB -1.225 40.920 42.059 0.143 0.000 0.889 131 L HN 0.969 nan 8.230 nan 0.000 0.433 132 Q N -0.703 119.127 119.800 0.050 0.000 2.077 132 Q HA -0.278 4.063 4.340 0.002 0.000 0.206 132 Q C 2.023 178.025 176.000 0.002 0.000 0.989 132 Q CA 2.460 58.275 55.803 0.020 0.000 0.853 132 Q CB -0.139 28.610 28.738 0.018 0.000 0.907 132 Q HN 0.689 nan 8.270 nan 0.000 0.418 133 E N -0.389 119.817 120.200 0.011 0.000 2.150 133 E HA -0.208 4.143 4.350 0.002 0.000 0.193 133 E C 2.034 178.608 176.600 -0.042 0.000 0.985 133 E CA 0.980 57.378 56.400 -0.004 0.000 0.814 133 E CB -0.110 29.600 29.700 0.017 0.000 0.752 133 E HN 0.277 nan 8.360 nan 0.000 0.466 134 R N 1.660 122.117 120.500 -0.072 0.000 2.061 134 R HA -0.136 4.205 4.340 0.002 0.000 0.230 134 R C 2.011 178.207 176.300 -0.173 0.000 1.140 134 R CA 1.595 57.566 56.100 -0.214 0.000 0.940 134 R CB -0.037 29.966 30.300 -0.494 0.000 0.839 134 R HN 0.068 nan 8.270 nan 0.000 0.429 135 E N 0.509 120.639 120.200 -0.116 0.000 2.160 135 E HA -0.149 4.202 4.350 0.002 0.000 0.195 135 E C 1.482 178.045 176.600 -0.062 0.000 0.991 135 E CA 1.569 57.920 56.400 -0.082 0.000 0.810 135 E CB -0.066 29.610 29.700 -0.041 0.000 0.742 135 E HN 0.518 nan 8.360 nan 0.000 0.466 136 S N -0.320 115.350 115.700 -0.050 0.000 2.671 136 S HA 0.253 4.724 4.470 0.002 0.000 0.220 136 S C 1.343 175.916 174.600 -0.043 0.000 0.951 136 S CA 0.160 58.337 58.200 -0.037 0.000 0.932 136 S CB 0.285 63.470 63.200 -0.025 0.000 0.777 136 S HN 0.340 nan 8.310 nan 0.000 0.508 137 G N 1.545 110.307 108.800 -0.064 0.000 2.273 137 G HA2 -0.313 3.648 3.960 0.002 0.000 0.280 137 G HA3 -0.313 3.648 3.960 0.002 0.000 0.280 137 G C 0.471 175.341 174.900 -0.050 0.000 1.047 137 G CA 0.371 45.433 45.100 -0.063 0.000 0.869 137 G HN 0.553 nan 8.290 nan 0.000 0.502 138 R N -0.921 119.549 120.500 -0.049 0.000 2.432 138 R HA 0.261 4.602 4.340 0.002 0.000 0.260 138 R C 2.453 178.737 176.300 -0.026 0.000 0.935 138 R CA 0.761 56.842 56.100 -0.032 0.000 1.080 138 R CB -0.040 30.247 30.300 -0.023 0.000 1.155 138 R HN 0.327 nan 8.270 nan 0.000 0.531 139 T N 0.359 114.890 114.554 -0.038 0.000 2.624 139 T HA -0.282 4.069 4.350 0.002 0.000 0.268 139 T C 1.871 176.572 174.700 0.001 0.000 1.041 139 T CA 1.942 64.036 62.100 -0.010 0.000 1.159 139 T CB -0.235 68.614 68.868 -0.032 0.000 0.863 139 T HN 0.432 nan 8.240 nan 0.000 0.434 140 A N 1.063 123.873 122.820 -0.016 0.000 1.883 140 A HA -0.094 4.227 4.320 0.002 0.000 0.217 140 A C 2.628 180.194 177.584 -0.030 0.000 1.186 140 A CA 2.012 54.038 52.037 -0.018 0.000 0.624 140 A CB -1.062 17.933 19.000 -0.009 0.000 0.822 140 A HN 0.426 nan 8.150 nan 0.000 0.444 141 V N -0.756 119.143 119.914 -0.024 0.000 2.295 141 V HA -0.232 3.889 4.120 0.002 0.000 0.246 141 V C 2.412 178.479 176.094 -0.046 0.000 1.049 141 V CA 1.966 64.247 62.300 -0.031 0.000 1.024 141 V CB -1.520 30.292 31.823 -0.019 0.000 0.648 141 V HN 0.295 nan 8.190 nan 0.000 0.447 142 V N 1.159 121.056 119.914 -0.027 0.000 2.237 142 V HA -0.224 3.897 4.120 0.002 0.000 0.245 142 V C 2.759 178.832 176.094 -0.036 0.000 1.046 142 V CA 2.301 64.588 62.300 -0.022 0.000 1.007 142 V CB -0.707 31.118 31.823 0.005 0.000 0.638 142 V HN 0.560 nan 8.190 nan 0.000 0.445 143 V N -0.863 119.043 119.914 -0.014 0.000 2.343 143 V HA -0.214 3.907 4.120 0.002 0.000 0.247 143 V C 2.190 178.200 176.094 -0.141 0.000 1.051 143 V CA 2.044 64.331 62.300 -0.021 0.000 1.036 143 V CB -0.779 31.087 31.823 0.072 0.000 0.654 143 V HN 0.471 nan 8.190 nan 0.000 0.451 144 L N 0.357 121.462 121.223 -0.197 0.000 2.083 144 L HA -0.114 4.227 4.340 0.002 0.000 0.209 144 L C 2.834 179.453 176.870 -0.418 0.000 1.083 144 L CA 2.093 56.682 54.840 -0.419 0.000 0.752 144 L CB -1.183 40.651 42.059 -0.376 0.000 0.899 144 L HN 0.364 nan 8.230 nan 0.000 0.433 145 T N -0.811 113.612 114.554 -0.218 0.000 2.777 145 T HA -0.195 4.156 4.350 0.002 0.000 0.266 145 T C 1.924 176.534 174.700 -0.152 0.000 1.040 145 T CA 1.228 63.234 62.100 -0.157 0.000 1.141 145 T CB -0.115 68.703 68.868 -0.083 0.000 0.868 145 T HN 0.388 nan 8.240 nan 0.000 0.444 146 Q N 0.200 119.922 119.800 -0.131 0.000 2.084 146 Q HA -0.000 4.341 4.340 0.002 0.000 0.202 146 Q C 2.344 178.270 176.000 -0.122 0.000 0.978 146 Q CA 1.185 56.929 55.803 -0.099 0.000 0.844 146 Q CB -0.280 28.417 28.738 -0.068 0.000 0.898 146 Q HN 0.484 nan 8.270 nan 0.000 0.426 147 I N 0.311 120.758 120.570 -0.206 0.000 2.315 147 I HA -0.224 3.947 4.170 0.002 0.000 0.248 147 I C 2.123 178.109 176.117 -0.219 0.000 1.117 147 I CA 0.802 61.978 61.300 -0.206 0.000 1.404 147 I CB -0.113 37.760 38.000 -0.212 0.000 1.071 147 I HN 0.157 nan 8.210 nan 0.000 0.419 148 A N 0.790 123.381 122.820 -0.382 0.000 1.940 148 A HA -0.211 4.110 4.320 0.002 0.000 0.219 148 A C 2.474 180.067 177.584 0.014 0.000 1.176 148 A CA 1.780 53.727 52.037 -0.151 0.000 0.631 148 A CB -0.954 17.971 19.000 -0.124 0.000 0.814 148 A HN 0.554 nan 8.150 nan 0.000 0.446 149 A N 0.029 122.830 122.820 -0.031 0.000 1.883 149 A HA -0.132 4.189 4.320 0.002 0.000 0.217 149 A C 2.146 179.735 177.584 0.009 0.000 1.186 149 A CA 1.651 53.684 52.037 -0.006 0.000 0.624 149 A CB -0.612 18.371 19.000 -0.028 0.000 0.822 149 A HN 0.519 nan 8.150 nan 0.000 0.444 150 I N -0.415 120.154 120.570 -0.001 0.000 2.163 150 I HA -0.264 3.907 4.170 0.002 0.000 0.240 150 I C 3.022 179.164 176.117 0.042 0.000 1.081 150 I CA 1.063 62.353 61.300 -0.016 0.000 1.353 150 I CB -0.505 37.469 38.000 -0.043 0.000 1.054 150 I HN 0.356 nan 8.210 nan 0.000 0.407 151 A N 1.856 124.791 122.820 0.192 0.000 1.948 151 A HA -0.294 4.027 4.320 0.002 0.000 0.220 151 A C 2.306 180.044 177.584 0.257 0.000 1.177 151 A CA 2.387 54.661 52.037 0.395 0.000 0.636 151 A CB -0.803 18.617 19.000 0.700 0.000 0.815 151 A HN 0.600 nan 8.150 nan 0.000 0.449 152 K N -0.889 119.614 120.400 0.171 0.000 2.211 152 K HA -0.147 4.174 4.320 0.002 0.000 0.204 152 K C 1.161 177.810 176.600 0.080 0.000 1.047 152 K CA 1.572 57.931 56.287 0.121 0.000 0.935 152 K CB -0.082 32.470 32.500 0.087 0.000 0.728 152 K HN 0.273 nan 8.250 nan 0.000 0.452 153 K N 0.601 121.031 120.400 0.050 0.000 2.367 153 K HA 0.226 4.547 4.320 0.002 0.000 0.194 153 K C 0.545 177.143 176.600 -0.003 0.000 1.027 153 K CA 0.156 56.450 56.287 0.012 0.000 1.075 153 K CB 0.300 32.787 32.500 -0.021 0.000 0.845 153 K HN 0.210 nan 8.250 nan 0.000 0.529 154 L N 0.949 122.180 121.223 0.013 0.000 2.304 154 L HA 0.373 4.714 4.340 0.002 0.000 0.268 154 L C -0.030 176.893 176.870 0.088 0.000 1.010 154 L CA -1.044 53.785 54.840 -0.018 0.000 0.813 154 L CB 1.195 43.131 42.059 -0.204 0.000 1.315 154 L HN -0.169 nan 8.230 nan 0.000 0.445 155 K N -0.207 120.240 120.400 0.079 0.000 2.185 155 K HA 0.364 4.685 4.320 0.002 0.000 0.240 155 K C 0.212 176.945 176.600 0.221 0.000 0.983 155 K CA -0.976 55.385 56.287 0.125 0.000 0.873 155 K CB 2.052 34.596 32.500 0.073 0.000 1.118 155 K HN 0.354 nan 8.250 nan 0.000 0.441 156 K N 1.169 121.697 120.400 0.213 0.000 2.052 156 K HA -0.295 4.026 4.320 0.002 0.000 0.215 156 K C 1.918 178.677 176.600 0.264 0.000 1.053 156 K CA 2.186 58.622 56.287 0.248 0.000 0.934 156 K CB -0.416 32.145 32.500 0.101 0.000 0.717 156 K HN 0.738 nan 8.250 nan 0.000 0.450 157 A N 1.432 124.340 122.820 0.146 0.000 1.978 157 A HA -0.210 4.111 4.320 0.002 0.000 0.220 157 A C 1.567 179.208 177.584 0.095 0.000 1.170 157 A CA 2.105 54.205 52.037 0.105 0.000 0.636 157 A CB -0.545 18.490 19.000 0.058 0.000 0.810 157 A HN 0.463 nan 8.150 nan 0.000 0.448 158 D N -1.155 119.285 120.400 0.067 0.000 2.218 158 D HA -0.171 4.470 4.640 0.002 0.000 0.204 158 D C 1.407 177.646 176.300 -0.101 0.000 0.976 158 D CA 0.858 54.828 54.000 -0.049 0.000 0.853 158 D CB -0.431 40.287 40.800 -0.136 0.000 0.939 158 D HN 0.757 nan 8.370 nan 0.000 0.481 159 W N 1.781 123.084 121.300 0.004 0.000 2.359 159 W HA -0.089 4.572 4.660 0.002 0.000 0.275 159 W C 2.444 178.961 176.519 -0.004 0.000 1.217 159 W CA 1.044 58.394 57.345 0.007 0.000 1.196 159 W CB -0.393 29.078 29.460 0.018 0.000 1.129 159 W HN -0.043 nan 8.180 nan 0.000 0.566 160 A N 0.027 122.932 122.820 0.142 0.000 2.121 160 A HA -0.124 4.197 4.320 0.002 0.000 0.218 160 A C 1.828 179.413 177.584 0.001 0.000 1.154 160 A CA 1.157 53.240 52.037 0.077 0.000 0.679 160 A CB -0.290 18.740 19.000 0.050 0.000 0.795 160 A HN 0.110 nan 8.150 nan 0.000 0.458 161 K N -0.399 119.966 120.400 -0.057 0.000 2.358 161 K HA 0.281 4.602 4.320 0.002 0.000 0.197 161 K C -0.309 176.186 176.600 -0.174 0.000 1.025 161 K CA 0.105 56.308 56.287 -0.140 0.000 1.104 161 K CB 0.434 32.845 32.500 -0.148 0.000 0.855 161 K HN 0.276 nan 8.250 nan 0.000 0.531 162 V N 1.634 121.474 119.914 -0.123 0.000 2.547 162 V HA 0.357 4.478 4.120 0.002 0.000 0.299 162 V C -0.121 175.979 176.094 0.010 0.000 1.040 162 V CA -0.917 61.307 62.300 -0.126 0.000 0.913 162 V CB 2.185 33.826 31.823 -0.303 0.000 0.992 162 V HN -0.196 nan 8.190 nan 0.000 0.449 163 V N 5.245 125.169 119.914 0.018 0.000 2.577 163 V HA 0.481 4.602 4.120 0.002 0.000 0.303 163 V C -0.610 175.542 176.094 0.097 0.000 1.042 163 V CA -0.548 61.809 62.300 0.096 0.000 0.872 163 V CB 1.860 33.762 31.823 0.132 0.000 0.998 163 V HN 0.580 nan 8.190 nan 0.000 0.423 164 I N 3.755 124.400 120.570 0.125 0.000 2.385 164 I HA 0.698 4.869 4.170 0.002 0.000 0.294 164 I C 0.525 176.691 176.117 0.081 0.000 0.988 164 I CA -0.553 60.807 61.300 0.100 0.000 1.265 164 I CB 1.518 39.593 38.000 0.125 0.000 1.388 164 I HN 0.722 nan 8.210 nan 0.000 0.480 165 A N 6.542 129.399 122.820 0.062 0.000 2.304 165 A HA 0.446 4.767 4.320 0.002 0.000 0.314 165 A C -1.186 176.415 177.584 0.029 0.000 1.187 165 A CA -0.522 51.549 52.037 0.056 0.000 0.810 165 A CB 0.476 19.509 19.000 0.054 0.000 1.183 165 A HN 0.560 nan 8.150 nan 0.000 0.487 166 Y N 2.395 122.639 120.300 -0.094 0.000 2.425 166 Y HA 0.421 4.972 4.550 0.002 0.000 0.347 166 Y C -0.078 175.769 175.900 -0.088 0.000 0.976 166 Y CA -0.331 57.714 58.100 -0.091 0.000 1.190 166 Y CB 0.623 39.003 38.460 -0.134 0.000 1.136 166 Y HN 0.681 nan 8.280 nan 0.000 0.517 167 E N 8.779 128.517 120.200 -0.769 0.000 2.133 167 E HA 0.242 4.593 4.350 0.002 0.000 0.274 167 E C -2.550 173.430 176.600 -1.033 0.000 0.930 167 E CA -2.349 53.578 56.400 -0.787 0.000 0.770 167 E CB 1.158 30.535 29.700 -0.538 0.000 1.104 167 E HN 0.454 nan 8.360 nan 0.000 0.403 168 P HA 0.026 nan 4.420 nan 0.000 0.238 168 P C 0.849 177.663 177.300 -0.809 0.000 1.794 168 P CA -0.050 62.541 63.100 -0.849 0.000 1.088 168 P CB 0.355 31.537 31.700 -0.863 0.000 1.923 169 V N 2.086 121.735 119.914 -0.441 0.000 2.469 169 V HA -0.203 3.918 4.120 0.002 0.000 0.251 169 V C 2.275 178.271 176.094 -0.163 0.000 1.064 169 V CA 1.814 63.954 62.300 -0.266 0.000 1.066 169 V CB -1.444 30.284 31.823 -0.159 0.000 0.667 169 V HN 0.554 nan 8.190 nan 0.000 0.461 170 W N 0.865 122.136 121.300 -0.050 0.000 2.468 170 W HA 0.090 4.751 4.660 0.002 0.000 0.262 170 W C 1.664 178.186 176.519 0.005 0.000 1.241 170 W CA 0.902 58.241 57.345 -0.011 0.000 1.232 170 W CB -0.700 28.772 29.460 0.020 0.000 1.124 170 W HN 0.341 nan 8.180 nan 0.000 0.597 171 A N 0.727 123.212 122.820 -0.559 0.000 2.470 171 A HA 0.289 4.610 4.320 0.002 0.000 0.251 171 A C 0.497 177.913 177.584 -0.280 0.000 1.245 171 A CA -0.216 51.537 52.037 -0.474 0.000 0.932 171 A CB -0.239 18.160 19.000 -1.002 0.000 1.037 171 A HN 0.087 nan 8.150 nan 0.000 0.522 172 I N 0.837 121.262 120.570 -0.241 0.000 2.291 172 I HA 0.364 4.535 4.170 0.002 0.000 0.290 172 I C 1.317 177.388 176.117 -0.076 0.000 1.050 172 I CA 0.685 61.890 61.300 -0.158 0.000 1.245 172 I CB -0.221 37.669 38.000 -0.184 0.000 1.405 172 I HN 0.396 nan 8.210 nan 0.000 0.478 173 G N 4.903 113.676 108.800 -0.044 0.000 2.179 173 G HA2 -0.323 3.638 3.960 0.002 0.000 0.257 173 G HA3 -0.323 3.638 3.960 0.002 0.000 0.257 173 G C 0.735 175.638 174.900 0.005 0.000 1.010 173 G CA 0.882 45.976 45.100 -0.011 0.000 0.736 173 G HN 0.707 nan 8.290 nan 0.000 0.513 174 T N -3.594 110.966 114.554 0.010 0.000 3.040 174 T HA 0.469 4.819 4.350 0.002 0.000 0.250 174 T C 2.245 176.975 174.700 0.049 0.000 1.058 174 T CA 1.449 63.573 62.100 0.040 0.000 0.988 174 T CB 0.678 69.591 68.868 0.075 0.000 0.993 174 T HN 2.075 nan 8.240 nan 0.000 0.519 175 G N 1.252 110.075 108.800 0.039 0.000 2.175 175 G HA2 -0.203 3.758 3.960 0.002 0.000 0.244 175 G HA3 -0.203 3.758 3.960 0.002 0.000 0.244 175 G C -0.048 174.892 174.900 0.067 0.000 0.982 175 G CA -0.075 45.053 45.100 0.045 0.000 0.641 175 G HN 0.581 nan 8.290 nan 0.000 0.527 176 K N 0.008 120.463 120.400 0.092 0.000 2.087 176 K HA 0.816 5.137 4.320 0.002 0.000 0.255 176 K C 0.070 176.735 176.600 0.110 0.000 0.988 176 K CA -0.989 55.389 56.287 0.152 0.000 0.915 176 K CB 1.897 34.577 32.500 0.301 0.000 1.043 176 K HN 0.207 nan 8.250 nan 0.000 0.457 177 V N 1.174 121.178 119.914 0.150 0.000 2.604 177 V HA 0.617 4.738 4.120 0.002 0.000 0.305 177 V C -0.565 175.632 176.094 0.172 0.000 1.043 177 V CA -1.128 61.233 62.300 0.101 0.000 0.888 177 V CB 1.844 33.718 31.823 0.084 0.000 0.995 177 V HN 0.851 nan 8.190 nan 0.000 0.429 178 A N 3.309 126.179 122.820 0.084 0.000 2.304 178 A HA 0.828 5.149 4.320 0.002 0.000 0.301 178 A C 0.278 177.966 177.584 0.172 0.000 1.132 178 A CA -0.109 52.044 52.037 0.192 0.000 0.819 178 A CB 0.920 19.955 19.000 0.059 0.000 1.094 178 A HN 0.970 nan 8.150 nan 0.000 0.492 179 T N -0.739 113.930 114.554 0.191 0.000 2.950 179 T HA 0.604 4.955 4.350 0.002 0.000 0.288 179 T C -2.291 172.431 174.700 0.038 0.000 1.035 179 T CA -1.856 60.300 62.100 0.094 0.000 1.028 179 T CB 1.478 70.397 68.868 0.085 0.000 1.109 179 T HN 0.224 nan 8.240 nan 0.000 0.514 180 P HA -0.074 nan 4.420 nan 0.000 0.219 180 P C 1.328 178.587 177.300 -0.068 0.000 1.146 180 P CA 1.035 64.081 63.100 -0.090 0.000 0.808 180 P CB 0.055 31.711 31.700 -0.073 0.000 0.779 181 Q N -0.619 119.173 119.800 -0.014 0.000 2.083 181 Q HA -0.130 4.211 4.340 0.002 0.000 0.198 181 Q C 2.310 178.323 176.000 0.021 0.000 0.969 181 Q CA 1.442 57.241 55.803 -0.006 0.000 0.838 181 Q CB -0.793 27.948 28.738 0.004 0.000 0.900 181 Q HN 0.385 nan 8.270 nan 0.000 0.436 182 Q N -0.181 119.670 119.800 0.084 0.000 2.084 182 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 182 Q C 2.100 178.208 176.000 0.180 0.000 0.978 182 Q CA 1.268 57.168 55.803 0.162 0.000 0.844 182 Q CB -0.268 28.660 28.738 0.316 0.000 0.898 182 Q HN 0.432 nan 8.270 nan 0.000 0.426 183 A N 1.039 123.939 122.820 0.133 0.000 1.865 183 A HA -0.305 4.016 4.320 0.002 0.000 0.217 183 A C 2.076 179.637 177.584 -0.038 0.000 1.191 183 A CA 1.858 53.947 52.037 0.088 0.000 0.623 183 A CB -0.706 18.110 19.000 -0.306 0.000 0.826 183 A HN 0.330 nan 8.150 nan 0.000 0.444 184 Q N 0.201 119.928 119.800 -0.122 0.000 2.096 184 Q HA -0.225 4.115 4.340 0.002 0.000 0.204 184 Q C 1.929 177.909 176.000 -0.033 0.000 0.982 184 Q CA 2.448 58.175 55.803 -0.127 0.000 0.850 184 Q CB -0.430 28.241 28.738 -0.111 0.000 0.901 184 Q HN 0.764 nan 8.270 nan 0.000 0.422 185 E N -0.843 119.349 120.200 -0.012 0.000 2.051 185 E HA -0.220 4.131 4.350 0.002 0.000 0.192 185 E C 1.778 178.364 176.600 -0.023 0.000 0.991 185 E CA 1.190 57.586 56.400 -0.008 0.000 0.799 185 E CB -0.316 29.384 29.700 0.000 0.000 0.748 185 E HN 0.483 nan 8.360 nan 0.000 0.449 186 A N 0.804 123.592 122.820 -0.054 0.000 1.898 186 A HA -0.191 4.130 4.320 0.002 0.000 0.216 186 A C 1.944 179.427 177.584 -0.168 0.000 1.181 186 A CA 1.569 53.465 52.037 -0.236 0.000 0.620 186 A CB -0.934 17.643 19.000 -0.706 0.000 0.819 186 A HN 0.435 nan 8.150 nan 0.000 0.442 187 H N -0.802 118.144 119.070 -0.207 0.000 2.387 187 H HA -0.052 4.505 4.556 0.001 0.000 0.299 187 H C 2.530 177.825 175.328 -0.055 0.000 1.090 187 H CA 0.891 56.881 56.048 -0.098 0.000 1.332 187 H CB 0.009 29.753 29.762 -0.031 0.000 1.386 187 H HN 0.575 nan 8.280 nan 0.000 0.516 188 A N 1.774 124.640 122.820 0.077 0.000 1.902 188 A HA -0.139 4.182 4.320 0.002 0.000 0.217 188 A C 2.553 180.154 177.584 0.028 0.000 1.181 188 A CA 1.369 53.427 52.037 0.035 0.000 0.623 188 A CB -0.829 18.177 19.000 0.009 0.000 0.818 188 A HN 0.462 nan 8.150 nan 0.000 0.443 189 L N -1.947 119.284 121.223 0.014 0.000 2.083 189 L HA -0.089 4.252 4.340 0.002 0.000 0.209 189 L C 2.266 179.180 176.870 0.074 0.000 1.083 189 L CA 1.764 56.623 54.840 0.031 0.000 0.752 189 L CB -0.645 41.422 42.059 0.014 0.000 0.899 189 L HN 0.269 nan 8.230 nan 0.000 0.433 190 I N -0.005 120.589 120.570 0.040 0.000 2.179 190 I HA -0.235 3.936 4.170 0.002 0.000 0.242 190 I C 3.055 179.250 176.117 0.131 0.000 1.088 190 I CA 1.519 62.866 61.300 0.080 0.000 1.357 190 I CB -0.350 37.657 38.000 0.011 0.000 1.051 190 I HN 0.281 nan 8.210 nan 0.000 0.409 191 R N 0.881 121.425 120.500 0.074 0.000 2.081 191 R HA -0.170 4.171 4.340 0.002 0.000 0.235 191 R C 2.540 178.856 176.300 0.027 0.000 1.131 191 R CA 2.021 58.148 56.100 0.046 0.000 0.960 191 R CB -0.125 30.193 30.300 0.029 0.000 0.856 191 R HN 0.441 nan 8.270 nan 0.000 0.436 192 S N -0.590 115.134 115.700 0.040 0.000 2.382 192 S HA -0.195 4.276 4.470 0.002 0.000 0.228 192 S C 1.576 176.175 174.600 -0.002 0.000 1.027 192 S CA 1.031 59.235 58.200 0.008 0.000 0.991 192 S CB -0.685 62.520 63.200 0.009 0.000 0.823 192 S HN 0.579 nan 8.310 nan 0.000 0.469 193 W N 2.605 123.867 121.300 -0.062 0.000 2.355 193 W HA -0.120 4.541 4.660 0.001 0.000 0.309 193 W C 2.086 178.540 176.519 -0.108 0.000 1.206 193 W CA 1.416 58.722 57.345 -0.065 0.000 1.284 193 W CB -0.473 28.962 29.460 -0.041 0.000 1.145 193 W HN 0.078 nan 8.180 nan 0.000 0.502 194 V N -0.104 119.820 119.914 0.015 0.000 2.343 194 V HA -0.335 3.786 4.120 0.002 0.000 0.247 194 V C 2.435 178.296 176.094 -0.388 0.000 1.051 194 V CA 2.112 64.249 62.300 -0.270 0.000 1.036 194 V CB -1.525 30.165 31.823 -0.222 0.000 0.654 194 V HN 0.297 nan 8.190 nan 0.000 0.451 195 S N 0.200 115.752 115.700 -0.247 0.000 2.359 195 S HA -0.235 4.236 4.470 0.002 0.000 0.223 195 S C 2.224 176.663 174.600 -0.268 0.000 1.039 195 S CA 2.313 60.382 58.200 -0.218 0.000 1.042 195 S CB -0.318 62.801 63.200 -0.136 0.000 0.915 195 S HN 0.727 nan 8.310 nan 0.000 0.439 196 S N 1.421 116.931 115.700 -0.316 0.000 2.355 196 S HA 0.010 4.481 4.470 0.002 0.000 0.222 196 S C 1.883 176.231 174.600 -0.419 0.000 1.031 196 S CA 0.815 58.818 58.200 -0.328 0.000 0.993 196 S CB -0.248 62.765 63.200 -0.311 0.000 0.859 196 S HN 0.464 nan 8.310 nan 0.000 0.453 197 K N 0.458 120.444 120.400 -0.690 0.000 2.211 197 K HA 0.226 4.547 4.320 0.002 0.000 0.201 197 K C 1.665 177.964 176.600 -0.501 0.000 1.052 197 K CA 0.556 56.426 56.287 -0.695 0.000 0.973 197 K CB -0.225 31.588 32.500 -1.144 0.000 0.766 197 K HN 0.347 nan 8.250 nan 0.000 0.466 198 I N -0.482 119.765 120.570 -0.538 0.000 2.947 198 I HA 0.193 4.364 4.170 0.002 0.000 0.263 198 I C 1.074 177.004 176.117 -0.312 0.000 1.130 198 I CA 0.495 61.538 61.300 -0.428 0.000 1.448 198 I CB -0.746 36.844 38.000 -0.684 0.000 1.222 198 I HN 0.159 nan 8.210 nan 0.000 0.453 199 G N -0.465 108.149 108.800 -0.311 0.000 2.352 199 G HA2 0.372 4.333 3.960 0.002 0.000 0.305 199 G HA3 0.372 4.333 3.960 0.002 0.000 0.305 199 G C 0.161 174.948 174.900 -0.188 0.000 1.537 199 G CA -0.141 44.833 45.100 -0.210 0.000 0.959 199 G HN 0.208 nan 8.290 nan 0.000 0.668 200 A N 0.068 122.807 122.820 -0.134 0.000 1.968 200 A HA 0.150 4.471 4.320 0.002 0.000 0.217 200 A C 2.079 179.613 177.584 -0.084 0.000 1.169 200 A CA 2.404 54.377 52.037 -0.105 0.000 0.638 200 A CB -0.476 18.475 19.000 -0.081 0.000 0.812 200 A HN 0.985 nan 8.150 nan 0.000 0.446 201 D N 0.441 120.797 120.400 -0.074 0.000 2.097 201 D HA -0.144 4.497 4.640 0.002 0.000 0.195 201 D C 1.748 178.018 176.300 -0.050 0.000 0.989 201 D CA 1.651 55.622 54.000 -0.048 0.000 0.827 201 D CB -1.194 39.585 40.800 -0.036 0.000 0.966 201 D HN 0.210 nan 8.370 nan 0.000 0.456 202 V N 1.406 121.268 119.914 -0.087 0.000 2.287 202 V HA -0.222 3.899 4.120 0.002 0.000 0.248 202 V C 2.827 178.862 176.094 -0.098 0.000 1.053 202 V CA 2.067 64.307 62.300 -0.100 0.000 1.027 202 V CB -1.090 30.591 31.823 -0.237 0.000 0.646 202 V HN 0.406 nan 8.190 nan 0.000 0.447 203 A N 0.437 123.174 122.820 -0.138 0.000 1.933 203 A HA -0.102 4.219 4.320 0.002 0.000 0.218 203 A C 2.357 179.917 177.584 -0.040 0.000 1.175 203 A CA 1.928 53.904 52.037 -0.102 0.000 0.628 203 A CB -1.081 17.851 19.000 -0.115 0.000 0.814 203 A HN 0.560 nan 8.150 nan 0.000 0.444 204 G N -1.190 107.590 108.800 -0.034 0.000 2.484 204 G HA2 -0.053 3.908 3.960 0.002 0.000 0.218 204 G HA3 -0.053 3.908 3.960 0.002 0.000 0.218 204 G C 1.347 176.254 174.900 0.012 0.000 1.130 204 G CA 0.934 46.027 45.100 -0.011 0.000 0.784 204 G HN 0.592 nan 8.290 nan 0.000 0.543 205 E N -1.015 119.198 120.200 0.021 0.000 2.447 205 E HA 0.185 4.536 4.350 0.002 0.000 0.195 205 E C 0.495 177.140 176.600 0.074 0.000 1.028 205 E CA -0.571 55.856 56.400 0.046 0.000 0.876 205 E CB 0.183 29.913 29.700 0.049 0.000 0.885 205 E HN 0.285 nan 8.360 nan 0.000 0.500 206 L N 1.810 123.079 121.223 0.078 0.000 2.462 206 L HA 0.163 4.504 4.340 0.002 0.000 0.272 206 L C -0.522 176.417 176.870 0.115 0.000 1.166 206 L CA 0.135 55.048 54.840 0.122 0.000 0.880 206 L CB 0.492 42.624 42.059 0.122 0.000 1.142 206 L HN -0.207 nan 8.230 nan 0.000 0.473 207 R N 5.584 126.164 120.500 0.133 0.000 2.297 207 R HA 0.576 4.917 4.340 0.002 0.000 0.308 207 R C -0.837 175.544 176.300 0.135 0.000 1.029 207 R CA -0.001 56.176 56.100 0.130 0.000 0.929 207 R CB 0.706 31.090 30.300 0.139 0.000 1.046 207 R HN 0.663 nan 8.270 nan 0.000 0.461 208 I N 5.335 125.986 120.570 0.135 0.000 2.420 208 I HA 0.267 4.438 4.170 0.002 0.000 0.282 208 I C -0.496 175.737 176.117 0.194 0.000 1.019 208 I CA -0.541 60.825 61.300 0.111 0.000 1.130 208 I CB 0.906 38.936 38.000 0.050 0.000 1.262 208 I HN 0.279 nan 8.210 nan 0.000 0.454 209 L N 5.148 126.475 121.223 0.174 0.000 2.379 209 L HA 0.394 4.735 4.340 0.002 0.000 0.269 209 L C -0.587 176.529 176.870 0.409 0.000 1.084 209 L CA -0.874 54.117 54.840 0.251 0.000 0.802 209 L CB 0.656 42.825 42.059 0.183 0.000 1.175 209 L HN 0.436 nan 8.230 nan 0.000 0.448 210 Y N 0.575 121.102 120.300 0.377 0.000 2.350 210 Y HA 0.486 5.037 4.550 0.002 0.000 0.340 210 Y C 0.652 176.775 175.900 0.372 0.000 1.006 210 Y CA -0.778 57.618 58.100 0.493 0.000 1.166 210 Y CB 1.578 40.321 38.460 0.471 0.000 1.168 210 Y HN 0.585 nan 8.280 nan 0.000 0.502 211 G N 4.037 112.609 108.800 -0.380 0.000 4.144 211 G HA2 0.372 4.333 3.960 0.002 0.000 0.297 211 G HA3 0.372 4.333 3.960 0.002 0.000 0.297 211 G C 0.356 174.906 174.900 -0.583 0.000 1.090 211 G CA 0.107 45.002 45.100 -0.342 0.000 0.870 211 G HN 1.018 nan 8.290 nan 0.000 0.532 212 G N 0.093 108.200 108.800 -1.156 0.000 2.630 212 G HA2 0.383 4.344 3.960 0.002 0.000 0.223 212 G HA3 0.383 4.344 3.960 0.002 0.000 0.223 212 G C 0.142 174.888 174.900 -0.258 0.000 1.434 212 G CA -0.179 44.510 45.100 -0.684 0.000 1.057 212 G HN 0.271 nan 8.290 nan 0.000 0.570 213 S N -0.574 115.091 115.700 -0.057 0.000 2.414 213 S HA 0.412 4.883 4.470 0.002 0.000 0.290 213 S C -0.324 174.340 174.600 0.107 0.000 1.160 213 S CA -0.539 57.674 58.200 0.022 0.000 1.069 213 S CB -0.467 62.739 63.200 0.009 0.000 1.012 213 S HN 0.391 nan 8.310 nan 0.000 0.510 214 V N 6.537 126.486 119.914 0.058 0.000 2.555 214 V HA 0.576 4.697 4.120 0.002 0.000 0.302 214 V C -0.125 175.938 176.094 -0.052 0.000 1.038 214 V CA -0.924 61.363 62.300 -0.021 0.000 0.887 214 V CB 1.775 33.504 31.823 -0.156 0.000 0.991 214 V HN 0.988 nan 8.190 nan 0.000 0.434 215 N N 2.590 121.244 118.700 -0.076 0.000 3.229 215 N HA 0.502 5.243 4.740 0.002 0.000 0.315 215 N C 0.922 176.389 175.510 -0.072 0.000 1.520 215 N CA -0.125 52.900 53.050 -0.042 0.000 0.769 215 N CB 0.915 39.399 38.487 -0.006 0.000 1.766 215 N HN 0.450 nan 8.380 nan 0.000 0.618 216 G N -0.705 108.076 108.800 -0.033 0.000 2.443 216 G HA2 -0.175 3.785 3.960 0.002 0.000 0.219 216 G HA3 -0.175 3.785 3.960 0.002 0.000 0.219 216 G C 1.092 175.971 174.900 -0.035 0.000 1.131 216 G CA 0.604 45.681 45.100 -0.038 0.000 0.775 216 G HN 0.537 nan 8.290 nan 0.000 0.547 217 K N 0.664 121.050 120.400 -0.024 0.000 2.137 217 K HA -0.021 4.300 4.320 0.002 0.000 0.202 217 K C 1.976 178.566 176.600 -0.017 0.000 1.052 217 K CA 1.199 57.477 56.287 -0.015 0.000 0.961 217 K CB 0.103 32.600 32.500 -0.004 0.000 0.741 217 K HN 0.449 nan 8.250 nan 0.000 0.452 218 N N -0.479 118.204 118.700 -0.030 0.000 2.236 218 N HA 0.085 4.826 4.740 0.002 0.000 0.196 218 N C 1.187 176.672 175.510 -0.041 0.000 1.114 218 N CA 0.541 53.577 53.050 -0.024 0.000 0.859 218 N CB 0.174 38.655 38.487 -0.011 0.000 0.982 218 N HN 0.009 nan 8.380 nan 0.000 0.493 219 A N 1.358 124.116 122.820 -0.104 0.000 1.883 219 A HA -0.125 4.196 4.320 0.002 0.000 0.217 219 A C 2.291 179.943 177.584 0.114 0.000 1.186 219 A CA 1.186 53.121 52.037 -0.171 0.000 0.624 219 A CB -0.522 18.286 19.000 -0.319 0.000 0.822 219 A HN 0.144 nan 8.150 nan 0.000 0.444 220 R N -0.167 120.379 120.500 0.077 0.000 2.083 220 R HA -0.127 4.214 4.340 0.002 0.000 0.237 220 R C 2.611 178.990 176.300 0.132 0.000 1.137 220 R CA 2.262 58.437 56.100 0.125 0.000 0.951 220 R CB -1.628 28.706 30.300 0.056 0.000 0.851 220 R HN 0.654 nan 8.270 nan 0.000 0.434 221 T N -0.302 114.294 114.554 0.071 0.000 2.759 221 T HA -0.103 4.248 4.350 0.002 0.000 0.269 221 T C 2.130 176.856 174.700 0.043 0.000 1.042 221 T CA 1.434 63.559 62.100 0.041 0.000 1.140 221 T CB -0.143 68.733 68.868 0.014 0.000 0.864 221 T HN 0.236 nan 8.240 nan 0.000 0.455 222 L N -1.061 120.217 121.223 0.092 0.000 2.072 222 L HA 0.079 4.419 4.340 0.002 0.000 0.205 222 L C 2.524 179.468 176.870 0.123 0.000 1.079 222 L CA 1.514 56.404 54.840 0.084 0.000 0.752 222 L CB -0.698 41.470 42.059 0.182 0.000 0.906 222 L HN 0.261 nan 8.230 nan 0.000 0.436 223 Y N 0.941 121.359 120.300 0.197 0.000 2.274 223 Y HA -0.290 4.261 4.550 0.002 0.000 0.290 223 Y C 2.630 178.518 175.900 -0.020 0.000 1.145 223 Y CA 1.473 59.609 58.100 0.060 0.000 1.203 223 Y CB -0.200 38.331 38.460 0.118 0.000 0.984 223 Y HN 0.212 nan 8.280 nan 0.000 0.533 224 Q N -0.036 119.743 119.800 -0.036 0.000 2.181 224 Q HA -0.194 4.147 4.340 0.002 0.000 0.205 224 Q C 0.401 176.295 176.000 -0.176 0.000 0.980 224 Q CA 0.829 56.577 55.803 -0.091 0.000 0.862 224 Q CB -0.148 28.572 28.738 -0.029 0.000 0.905 224 Q HN 0.452 nan 8.270 nan 0.000 0.429 225 Q N 0.625 120.309 119.800 -0.193 0.000 2.286 225 Q HA -0.070 4.271 4.340 0.002 0.000 0.290 225 Q C 0.656 176.514 176.000 -0.237 0.000 1.049 225 Q CA 0.582 56.264 55.803 -0.202 0.000 0.923 225 Q CB 0.299 28.910 28.738 -0.211 0.000 1.183 225 Q HN 0.294 nan 8.270 nan 0.000 0.383 226 R N 1.570 121.970 120.500 -0.166 0.000 2.139 226 R HA -0.143 4.198 4.340 0.002 0.000 0.243 226 R C 0.451 176.666 176.300 -0.140 0.000 1.145 226 R CA 1.324 57.337 56.100 -0.145 0.000 0.976 226 R CB 0.279 30.525 30.300 -0.090 0.000 0.866 226 R HN 0.616 nan 8.270 nan 0.000 0.449 227 D N -0.149 120.173 120.400 -0.129 0.000 2.402 227 D HA 0.069 4.710 4.640 0.002 0.000 0.216 227 D C -0.552 175.728 176.300 -0.034 0.000 1.128 227 D CA 0.168 54.138 54.000 -0.051 0.000 0.833 227 D CB 0.844 41.661 40.800 0.029 0.000 0.971 227 D HN -0.073 nan 8.370 nan 0.000 0.503 228 V N 1.714 121.491 119.914 -0.228 0.000 2.406 228 V HA 0.140 4.261 4.120 0.002 0.000 0.272 228 V C 0.543 176.502 176.094 -0.225 0.000 1.043 228 V CA -0.288 61.856 62.300 -0.260 0.000 0.915 228 V CB 1.140 32.715 31.823 -0.413 0.000 0.988 228 V HN 0.031 nan 8.190 nan 0.000 0.466 229 N N 3.586 122.279 118.700 -0.012 0.000 2.275 229 N HA 0.529 5.270 4.740 0.002 0.000 0.236 229 N C 0.418 175.999 175.510 0.119 0.000 1.154 229 N CA 0.302 53.393 53.050 0.069 0.000 0.866 229 N CB 1.062 39.608 38.487 0.098 0.000 1.093 229 N HN 0.913 nan 8.380 nan 0.000 0.515 230 G N 0.007 108.741 108.800 -0.109 0.000 2.340 230 G HA2 0.139 4.100 3.960 0.002 0.000 0.282 230 G HA3 0.139 4.100 3.960 0.002 0.000 0.282 230 G C -1.946 172.520 174.900 -0.722 0.000 1.312 230 G CA -1.016 43.851 45.100 -0.389 0.000 0.942 230 G HN 0.025 nan 8.290 nan 0.000 0.495 231 F N -1.079 119.002 119.950 0.219 0.000 2.613 231 F HA 0.768 5.296 4.527 0.001 0.000 0.314 231 F C -0.301 175.605 175.800 0.176 0.000 1.075 231 F CA -0.904 57.234 58.000 0.230 0.000 0.945 231 F CB 2.235 41.366 39.000 0.219 0.000 1.310 231 F HN 0.495 nan 8.300 nan 0.000 0.467 232 L N 3.069 124.503 121.223 0.352 0.000 2.337 232 L HA 0.705 5.046 4.340 0.002 0.000 0.269 232 L C -1.338 175.648 176.870 0.193 0.000 1.018 232 L CA -0.457 54.511 54.840 0.213 0.000 0.876 232 L CB 0.758 42.901 42.059 0.140 0.000 1.236 232 L HN 0.364 nan 8.230 nan 0.000 0.436 233 V N 4.830 124.868 119.914 0.208 0.000 2.539 233 V HA 0.712 4.833 4.120 0.002 0.000 0.292 233 V C 0.999 177.155 176.094 0.104 0.000 1.045 233 V CA 0.147 62.550 62.300 0.172 0.000 0.945 233 V CB 0.943 32.935 31.823 0.282 0.000 0.993 233 V HN 0.815 nan 8.190 nan 0.000 0.464 234 G N 2.578 111.433 108.800 0.091 0.000 3.372 234 G HA2 0.348 4.308 3.960 0.002 0.000 0.178 234 G HA3 0.348 4.308 3.960 0.002 0.000 0.178 234 G C 1.364 176.316 174.900 0.086 0.000 1.817 234 G CA 0.366 45.513 45.100 0.077 0.000 0.996 234 G HN 0.944 nan 8.290 nan 0.000 0.559 235 G N 0.690 109.529 108.800 0.066 0.000 2.505 235 G HA2 -0.055 3.906 3.960 0.002 0.000 0.220 235 G HA3 -0.055 3.906 3.960 0.002 0.000 0.220 235 G C 1.953 176.899 174.900 0.076 0.000 1.145 235 G CA 1.978 47.113 45.100 0.057 0.000 0.761 235 G HN 0.915 nan 8.290 nan 0.000 0.571 236 A N 0.968 123.847 122.820 0.098 0.000 2.070 236 A HA 0.054 4.375 4.320 0.002 0.000 0.220 236 A C 2.622 180.334 177.584 0.214 0.000 1.159 236 A CA 2.174 54.293 52.037 0.137 0.000 0.656 236 A CB -0.517 18.565 19.000 0.137 0.000 0.800 236 A HN 0.809 nan 8.150 nan 0.000 0.453 237 S N -0.699 115.110 115.700 0.181 0.000 2.515 237 S HA 0.090 4.561 4.470 0.002 0.000 0.231 237 S C 1.182 175.932 174.600 0.250 0.000 0.987 237 S CA 0.789 59.048 58.200 0.097 0.000 0.936 237 S CB -0.395 62.713 63.200 -0.153 0.000 0.766 237 S HN 0.418 nan 8.310 nan 0.000 0.528 238 L N 0.357 121.648 121.223 0.113 0.000 2.685 238 L HA 0.403 4.744 4.340 0.002 0.000 0.233 238 L C 0.228 177.070 176.870 -0.047 0.000 1.173 238 L CA 0.011 54.788 54.840 -0.105 0.000 0.961 238 L CB -0.015 41.937 42.059 -0.180 0.000 1.217 238 L HN 0.142 nan 8.230 nan 0.000 0.478 239 K N -0.986 119.473 120.400 0.099 0.000 2.443 239 K HA 0.391 4.712 4.320 0.002 0.000 0.251 239 K C -1.949 174.777 176.600 0.209 0.000 0.972 239 K CA -1.816 54.530 56.287 0.099 0.000 0.833 239 K CB 1.703 34.257 32.500 0.090 0.000 1.317 239 K HN -0.422 nan 8.250 nan 0.000 0.441 240 P HA -0.241 nan 4.420 nan 0.000 0.218 240 P C 0.885 178.318 177.300 0.223 0.000 1.148 240 P CA 1.192 64.408 63.100 0.194 0.000 0.822 240 P CB 0.187 31.950 31.700 0.105 0.000 0.784 241 E N -0.829 119.473 120.200 0.171 0.000 2.333 241 E HA -0.236 4.115 4.350 0.002 0.000 0.200 241 E C 1.595 178.303 176.600 0.180 0.000 1.010 241 E CA 0.515 56.998 56.400 0.138 0.000 0.841 241 E CB -0.835 28.924 29.700 0.098 0.000 0.757 241 E HN 0.156 nan 8.360 nan 0.000 0.508 242 F N 0.729 120.764 119.950 0.142 0.000 2.269 242 F HA -0.156 4.371 4.527 0.002 0.000 0.301 242 F C 1.814 177.655 175.800 0.068 0.000 1.082 242 F CA 1.044 59.123 58.000 0.131 0.000 1.360 242 F CB -0.102 39.045 39.000 0.246 0.000 1.041 242 F HN -0.072 nan 8.300 nan 0.000 0.512 243 V N 0.375 120.321 119.914 0.053 0.000 2.343 243 V HA -0.291 3.830 4.120 0.002 0.000 0.247 243 V C 2.110 178.130 176.094 -0.122 0.000 1.051 243 V CA 2.194 64.458 62.300 -0.060 0.000 1.036 243 V CB -0.654 31.231 31.823 0.103 0.000 0.654 243 V HN 0.258 nan 8.190 nan 0.000 0.451 244 D N 0.107 120.470 120.400 -0.061 0.000 2.123 244 D HA -0.145 4.496 4.640 0.002 0.000 0.196 244 D C 2.060 178.283 176.300 -0.128 0.000 0.992 244 D CA 1.423 55.383 54.000 -0.066 0.000 0.833 244 D CB -0.210 40.573 40.800 -0.028 0.000 0.954 244 D HN 0.410 nan 8.370 nan 0.000 0.455 245 I N 0.747 121.201 120.570 -0.193 0.000 2.226 245 I HA -0.236 3.935 4.170 0.002 0.000 0.245 245 I C 2.440 178.397 176.117 -0.266 0.000 1.100 245 I CA 0.759 61.908 61.300 -0.251 0.000 1.374 245 I CB -0.164 37.673 38.000 -0.272 0.000 1.057 245 I HN -0.047 nan 8.210 nan 0.000 0.413 246 I N 0.593 120.896 120.570 -0.445 0.000 2.226 246 I HA -0.282 3.889 4.170 0.002 0.000 0.245 246 I C 2.391 178.424 176.117 -0.139 0.000 1.100 246 I CA 1.458 62.538 61.300 -0.366 0.000 1.374 246 I CB -0.267 37.445 38.000 -0.480 0.000 1.057 246 I HN 0.121 nan 8.210 nan 0.000 0.413 247 K N 0.793 121.125 120.400 -0.114 0.000 2.211 247 K HA -0.064 4.257 4.320 0.002 0.000 0.203 247 K C 1.989 178.507 176.600 -0.138 0.000 1.050 247 K CA 1.195 57.442 56.287 -0.067 0.000 0.945 247 K CB -0.182 32.286 32.500 -0.053 0.000 0.732 247 K HN 0.301 nan 8.250 nan 0.000 0.451 248 A N 0.612 123.366 122.820 -0.110 0.000 2.209 248 A HA -0.080 4.241 4.320 0.002 0.000 0.212 248 A C 1.778 179.245 177.584 -0.194 0.000 1.158 248 A CA 1.508 53.498 52.037 -0.078 0.000 0.742 248 A CB -0.673 18.333 19.000 0.010 0.000 0.790 248 A HN 0.404 nan 8.150 nan 0.000 0.472 249 T N -1.166 113.178 114.554 -0.350 0.000 3.188 249 T HA 0.154 4.505 4.350 0.002 0.000 0.250 249 T C 0.789 175.042 174.700 -0.745 0.000 1.077 249 T CA 0.042 61.601 62.100 -0.902 0.000 0.967 249 T CB -0.513 67.972 68.868 -0.639 0.000 1.006 249 T HN 0.732 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.411 119.800 -0.648 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.349 55.803 -0.756 0.000 1.022 250 Q CB 0.000 28.188 28.738 -0.917 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481