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 1yn9_1_C DATA FIRST_RESID 2 DATA SEQUENCE FPARWHNYLQ CGQVIKDSNL ICFKTPLRPE LFXXXXXXXX VWTAEQIVKQ DATA SEQUENCE NPSIGAIIDL TNTSKYYDGV HFLRAGLLYK KIQVPGQTLP PESIVQEFID DATA SEQUENCE TVKEFTEKCP GMLVGVHCTH GINRTGYMVC RYLMHTLGIA PQEAIDRFEK DATA SEQUENCE ARGHKIERQN YVQDLLI 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.742 175.800 -0.097 0.000 0.967 2 F CA 0.000 57.851 58.000 -0.249 0.000 1.383 2 F CB 0.000 38.853 39.000 -0.246 0.000 1.145 3 P HA 0.350 nan 4.420 nan 0.000 0.267 3 P C 0.195 177.660 177.300 0.275 0.000 1.205 3 P CA -0.080 63.122 63.100 0.169 0.000 0.765 3 P CB 1.071 32.804 31.700 0.054 0.000 0.828 4 A N 3.957 126.932 122.820 0.259 0.000 1.972 4 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 4 A C 1.659 179.395 177.584 0.254 0.000 1.169 4 A CA 1.296 53.468 52.037 0.225 0.000 0.635 4 A CB -0.399 18.702 19.000 0.167 0.000 0.810 4 A HN 0.551 nan 8.150 nan 0.000 0.446 5 R N -2.967 117.740 120.500 0.345 0.000 2.468 5 R HA 0.066 4.405 4.340 -0.001 0.000 0.280 5 R C 1.217 177.806 176.300 0.481 0.000 0.963 5 R CA -0.141 56.144 56.100 0.309 0.000 1.083 5 R CB -0.121 30.285 30.300 0.177 0.000 1.200 5 R HN 0.715 nan 8.270 nan 0.000 0.541 6 W N 1.119 122.591 121.300 0.287 0.000 2.350 6 W HA -0.186 4.473 4.660 -0.002 0.000 0.289 6 W C 1.484 178.061 176.519 0.097 0.000 1.215 6 W CA 1.465 58.934 57.345 0.208 0.000 1.236 6 W CB 0.104 29.567 29.460 0.005 0.000 1.130 6 W HN 0.184 nan 8.180 nan 0.000 0.541 7 H N -0.289 118.982 119.070 0.335 0.000 2.556 7 H HA 0.019 4.575 4.556 -0.001 0.000 0.268 7 H C 1.247 176.511 175.328 -0.107 0.000 0.996 7 H CA 0.937 57.036 56.048 0.086 0.000 1.157 7 H CB -0.428 29.391 29.762 0.094 0.000 1.355 7 H HN 0.211 nan 8.280 nan 0.000 0.597 8 N N 0.302 118.920 118.700 -0.136 0.000 2.521 8 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 8 N C -0.552 174.422 175.510 -0.893 0.000 1.146 8 N CA 0.400 53.127 53.050 -0.538 0.000 0.893 8 N CB 0.147 38.171 38.487 -0.772 0.000 0.975 8 N HN 0.332 nan 8.380 nan 0.000 0.451 9 Y N -0.357 119.826 120.300 -0.196 0.000 2.425 9 Y HA 0.397 4.946 4.550 -0.001 0.000 0.344 9 Y C 0.225 176.013 175.900 -0.187 0.000 0.969 9 Y CA -1.094 56.800 58.100 -0.344 0.000 1.052 9 Y CB 1.384 39.554 38.460 -0.484 0.000 1.215 9 Y HN -0.244 nan 8.280 nan 0.000 0.451 10 L N 3.650 125.021 121.223 0.247 0.000 2.653 10 L HA -0.143 4.196 4.340 -0.001 0.000 0.288 10 L C 1.742 178.513 176.870 -0.165 0.000 1.243 10 L CA 0.449 55.316 54.840 0.046 0.000 0.906 10 L CB 0.551 42.683 42.059 0.121 0.000 1.154 10 L HN 0.826 nan 8.230 nan 0.000 0.498 11 Q N 2.183 121.734 119.800 -0.416 0.000 2.119 11 Q HA -0.083 4.256 4.340 -0.001 0.000 0.201 11 Q C 0.575 176.227 176.000 -0.579 0.000 0.972 11 Q CA 0.908 56.224 55.803 -0.812 0.000 0.847 11 Q CB 0.156 28.021 28.738 -1.456 0.000 0.903 11 Q HN 0.579 nan 8.270 nan 0.000 0.433 12 C N 0.534 119.634 119.300 -0.333 0.000 2.782 12 C HA 0.746 5.205 4.460 -0.001 0.000 0.328 12 C C 0.582 175.589 174.990 0.029 0.000 1.145 12 C CA -0.283 58.724 59.018 -0.019 0.000 1.358 12 C CB 1.228 28.964 27.740 -0.006 0.000 1.841 12 C HN 0.585 nan 8.230 nan 0.000 0.477 13 G N 3.174 112.038 108.800 0.105 0.000 2.535 13 G HA2 0.503 4.462 3.960 -0.001 0.000 0.282 13 G HA3 0.503 4.462 3.960 -0.001 0.000 0.282 13 G C -0.634 174.301 174.900 0.058 0.000 1.350 13 G CA 0.001 45.126 45.100 0.042 0.000 1.039 13 G HN 0.813 nan 8.290 nan 0.000 0.509 14 Q N -1.263 118.551 119.800 0.024 0.000 2.185 14 Q HA 0.351 4.690 4.340 -0.001 0.000 0.225 14 Q C 0.146 176.180 176.000 0.056 0.000 0.983 14 Q CA -0.749 55.076 55.803 0.036 0.000 0.950 14 Q CB 1.582 30.327 28.738 0.010 0.000 1.176 14 Q HN 0.215 nan 8.270 nan 0.000 0.510 15 V N 1.770 121.722 119.914 0.063 0.000 2.585 15 V HA 0.010 4.130 4.120 -0.001 0.000 0.296 15 V C 0.856 176.988 176.094 0.063 0.000 1.035 15 V CA 0.149 62.494 62.300 0.075 0.000 1.084 15 V CB -0.066 31.798 31.823 0.069 0.000 0.953 15 V HN 0.523 nan 8.190 nan 0.000 0.483 16 I N 4.591 125.210 120.570 0.082 0.000 2.692 16 I HA 0.080 4.250 4.170 -0.001 0.000 0.284 16 I C 0.954 177.116 176.117 0.076 0.000 1.159 16 I CA 0.108 61.458 61.300 0.083 0.000 1.423 16 I CB 0.271 38.350 38.000 0.131 0.000 1.380 16 I HN 0.641 nan 8.210 nan 0.000 0.580 17 K N 6.085 126.523 120.400 0.062 0.000 2.484 17 K HA -0.096 4.223 4.320 -0.001 0.000 0.280 17 K C -0.185 176.451 176.600 0.060 0.000 1.013 17 K CA 0.054 56.372 56.287 0.052 0.000 1.029 17 K CB 0.262 32.787 32.500 0.041 0.000 0.902 17 K HN 0.605 nan 8.250 nan 0.000 0.481 18 D N 1.581 122.012 120.400 0.051 0.000 2.686 18 D HA -0.187 4.452 4.640 -0.001 0.000 0.235 18 D C -0.617 175.725 176.300 0.071 0.000 1.160 18 D CA 1.646 55.676 54.000 0.051 0.000 0.645 18 D CB -1.046 39.778 40.800 0.040 0.000 1.039 18 D HN 0.646 nan 8.370 nan 0.000 0.423 19 S N -0.811 114.938 115.700 0.082 0.000 2.688 19 S HA 0.566 5.035 4.470 -0.001 0.000 0.275 19 S C 0.187 174.844 174.600 0.094 0.000 1.175 19 S CA -0.593 57.672 58.200 0.108 0.000 0.818 19 S CB 1.624 64.911 63.200 0.145 0.000 1.157 19 S HN -0.009 nan 8.310 nan 0.000 0.482 20 N N 0.434 119.194 118.700 0.099 0.000 2.275 20 N HA 0.261 5.000 4.740 -0.001 0.000 0.236 20 N C -0.634 174.926 175.510 0.083 0.000 1.154 20 N CA -0.317 52.782 53.050 0.081 0.000 0.866 20 N CB -0.283 38.245 38.487 0.068 0.000 1.093 20 N HN 0.591 nan 8.380 nan 0.000 0.515 21 L N 0.888 122.171 121.223 0.100 0.000 2.309 21 L HA 0.570 4.909 4.340 -0.001 0.000 0.282 21 L C -0.344 176.610 176.870 0.140 0.000 1.036 21 L CA -0.809 54.096 54.840 0.109 0.000 0.806 21 L CB 1.880 44.010 42.059 0.119 0.000 1.220 21 L HN 0.072 nan 8.230 nan 0.000 0.429 22 I N 1.788 122.462 120.570 0.174 0.000 2.619 22 I HA 0.492 4.661 4.170 -0.001 0.000 0.292 22 I C -1.218 175.063 176.117 0.274 0.000 1.100 22 I CA -0.187 61.248 61.300 0.226 0.000 1.043 22 I CB 1.823 39.974 38.000 0.252 0.000 1.239 22 I HN 0.638 nan 8.210 nan 0.000 0.420 23 C N 6.557 126.011 119.300 0.257 0.000 2.561 23 C HA 0.851 5.310 4.460 -0.001 0.000 0.319 23 C C -0.741 174.418 174.990 0.282 0.000 1.198 23 C CA -0.612 58.489 59.018 0.138 0.000 1.665 23 C CB 1.027 28.889 27.740 0.203 0.000 2.258 23 C HN 0.675 nan 8.230 nan 0.000 0.493 24 F N -0.307 119.795 119.950 0.252 0.000 2.741 24 F HA 0.643 5.169 4.527 -0.001 0.000 0.313 24 F C -0.623 175.325 175.800 0.247 0.000 1.153 24 F CA -1.312 56.832 58.000 0.239 0.000 0.931 24 F CB 0.793 40.050 39.000 0.428 0.000 1.335 24 F HN 0.585 nan 8.300 nan 0.000 0.460 25 K N -0.093 120.531 120.400 0.373 0.000 2.107 25 K HA 0.439 4.759 4.320 -0.001 0.000 0.251 25 K C -0.171 176.751 176.600 0.538 0.000 1.012 25 K CA -0.479 55.955 56.287 0.245 0.000 0.920 25 K CB 1.373 33.772 32.500 -0.169 0.000 1.033 25 K HN 0.779 nan 8.250 nan 0.000 0.478 26 T N 2.252 117.058 114.554 0.420 0.000 2.940 26 T HA 0.154 4.503 4.350 -0.001 0.000 0.309 26 T C -2.111 172.831 174.700 0.403 0.000 1.056 26 T CA -1.439 60.791 62.100 0.217 0.000 1.137 26 T CB 0.353 69.342 68.868 0.202 0.000 0.976 26 T HN 0.522 nan 8.240 nan 0.000 0.547 27 P HA 0.352 nan 4.420 nan 0.000 0.274 27 P C -0.750 176.514 177.300 -0.059 0.000 1.246 27 P CA -0.346 62.668 63.100 -0.143 0.000 0.795 27 P CB 0.755 32.039 31.700 -0.693 0.000 1.006 28 L N 0.054 121.280 121.223 0.005 0.000 2.303 28 L HA 0.533 4.872 4.340 -0.001 0.000 0.256 28 L C 0.861 177.692 176.870 -0.065 0.000 1.034 28 L CA -1.326 53.422 54.840 -0.153 0.000 0.832 28 L CB 1.647 43.276 42.059 -0.716 0.000 1.403 28 L HN 0.226 nan 8.230 nan 0.000 0.419 29 R N 0.860 121.265 120.500 -0.158 0.000 2.490 29 R HA 0.150 4.489 4.340 -0.001 0.000 0.280 29 R C -1.700 174.576 176.300 -0.039 0.000 1.077 29 R CA -1.446 54.596 56.100 -0.097 0.000 1.065 29 R CB 0.488 30.726 30.300 -0.103 0.000 1.003 29 R HN 0.290 nan 8.270 nan 0.000 0.470 30 P HA -0.193 nan 4.420 nan 0.000 0.216 30 P C 0.240 177.592 177.300 0.085 0.000 1.150 30 P CA 1.316 64.491 63.100 0.125 0.000 0.843 30 P CB 0.284 31.998 31.700 0.022 0.000 0.787 31 E N -0.878 119.318 120.200 -0.006 0.000 2.153 31 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 31 E C 1.792 178.357 176.600 -0.058 0.000 0.988 31 E CA 0.725 57.112 56.400 -0.022 0.000 0.811 31 E CB -1.004 28.671 29.700 -0.042 0.000 0.746 31 E HN 0.149 nan 8.360 nan 0.000 0.466 32 L N -0.328 120.778 121.223 -0.195 0.000 2.156 32 L HA 0.094 4.433 4.340 -0.001 0.000 0.208 32 L C 0.350 177.058 176.870 -0.270 0.000 1.095 32 L CA 1.120 55.731 54.840 -0.381 0.000 0.770 32 L CB -0.199 41.367 42.059 -0.821 0.000 0.914 32 L HN -0.063 nan 8.230 nan 0.000 0.439 43 W N 3.623 124.703 121.300 -0.366 0.000 2.085 43 W HA 0.569 5.229 4.660 -0.001 0.000 0.392 43 W C 0.176 176.751 176.519 0.093 0.000 0.862 43 W CA 0.428 57.801 57.345 0.046 0.000 1.542 43 W CB 0.829 30.532 29.460 0.404 0.000 1.672 43 W HN 1.033 nan 8.180 nan 0.000 0.309 44 T N -0.528 113.896 114.554 -0.217 0.000 2.949 44 T HA 0.528 4.877 4.350 -0.001 0.000 0.287 44 T C 1.182 175.555 174.700 -0.546 0.000 1.034 44 T CA -0.128 61.803 62.100 -0.281 0.000 1.018 44 T CB 1.726 70.461 68.868 -0.221 0.000 1.135 44 T HN 0.216 nan 8.240 nan 0.000 0.532 45 A N 0.344 122.789 122.820 -0.625 0.000 1.917 45 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 45 A C 2.218 179.484 177.584 -0.530 0.000 1.182 45 A CA 2.221 53.761 52.037 -0.828 0.000 0.633 45 A CB -1.225 17.044 19.000 -1.218 0.000 0.819 45 A HN 0.943 nan 8.150 nan 0.000 0.448 46 E N -0.307 119.651 120.200 -0.404 0.000 2.110 46 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 46 E C 2.130 178.604 176.600 -0.210 0.000 0.988 46 E CA 1.476 57.733 56.400 -0.239 0.000 0.804 46 E CB -0.299 29.294 29.700 -0.178 0.000 0.745 46 E HN 0.536 nan 8.360 nan 0.000 0.458 47 Q N 0.023 119.665 119.800 -0.263 0.000 2.124 47 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 47 Q C 2.447 178.271 176.000 -0.294 0.000 0.977 47 Q CA 1.184 56.854 55.803 -0.222 0.000 0.850 47 Q CB -0.239 28.389 28.738 -0.184 0.000 0.901 47 Q HN 0.452 nan 8.270 nan 0.000 0.429 48 I N -0.156 120.088 120.570 -0.543 0.000 2.179 48 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 48 I C 2.296 178.271 176.117 -0.236 0.000 1.088 48 I CA 0.888 61.815 61.300 -0.621 0.000 1.357 48 I CB -0.400 37.113 38.000 -0.810 0.000 1.051 48 I HN -0.016 nan 8.210 nan 0.000 0.409 49 V N 1.018 120.868 119.914 -0.107 0.000 2.295 49 V HA -0.321 3.798 4.120 -0.001 0.000 0.246 49 V C 2.553 178.625 176.094 -0.036 0.000 1.049 49 V CA 2.100 64.390 62.300 -0.016 0.000 1.024 49 V CB -0.695 31.152 31.823 0.041 0.000 0.648 49 V HN 0.410 nan 8.190 nan 0.000 0.447 50 K N -0.194 120.173 120.400 -0.056 0.000 2.032 50 K HA -0.255 4.064 4.320 -0.001 0.000 0.209 50 K C 2.175 178.763 176.600 -0.019 0.000 1.048 50 K CA 1.962 58.228 56.287 -0.036 0.000 0.927 50 K CB -0.145 32.328 32.500 -0.044 0.000 0.712 50 K HN 0.538 nan 8.250 nan 0.000 0.441 51 Q N -0.426 119.362 119.800 -0.019 0.000 2.378 51 Q HA 0.026 4.366 4.340 -0.001 0.000 0.205 51 Q C -0.144 175.869 176.000 0.022 0.000 0.954 51 Q CA 0.475 56.290 55.803 0.021 0.000 0.901 51 Q CB 0.378 29.163 28.738 0.078 0.000 0.981 51 Q HN 0.282 nan 8.270 nan 0.000 0.483 52 N N 0.789 119.487 118.700 -0.003 0.000 2.765 52 N HA 0.127 4.867 4.740 -0.001 0.000 0.277 52 N C -2.291 173.220 175.510 0.001 0.000 1.750 52 N CA -0.846 52.206 53.050 0.005 0.000 0.827 52 N CB 1.315 39.796 38.487 -0.009 0.000 1.200 52 N HN 0.078 nan 8.380 nan 0.000 0.494 53 P HA -0.115 nan 4.420 nan 0.000 0.222 53 P C 1.270 178.577 177.300 0.011 0.000 1.147 53 P CA 1.079 64.184 63.100 0.007 0.000 0.790 53 P CB 0.304 32.008 31.700 0.008 0.000 0.780 54 S N -1.123 114.587 115.700 0.016 0.000 2.562 54 S HA 0.043 4.513 4.470 -0.001 0.000 0.221 54 S C 1.000 175.613 174.600 0.022 0.000 0.975 54 S CA -0.242 57.970 58.200 0.021 0.000 0.918 54 S CB -1.042 62.175 63.200 0.028 0.000 0.772 54 S HN 0.043 nan 8.310 nan 0.000 0.531 55 I N 2.333 122.914 120.570 0.019 0.000 2.452 55 I HA 0.257 4.426 4.170 -0.001 0.000 0.287 55 I C 1.435 177.547 176.117 -0.009 0.000 1.079 55 I CA -0.131 61.179 61.300 0.017 0.000 1.387 55 I CB 0.996 39.004 38.000 0.012 0.000 1.404 55 I HN 0.342 nan 8.210 nan 0.000 0.522 56 G N 4.961 113.750 108.800 -0.019 0.000 2.921 56 G HA2 0.544 4.503 3.960 -0.001 0.000 0.213 56 G HA3 0.544 4.503 3.960 -0.001 0.000 0.213 56 G C 0.296 175.123 174.900 -0.122 0.000 1.143 56 G CA 0.383 45.451 45.100 -0.053 0.000 0.764 56 G HN 0.699 nan 8.290 nan 0.000 0.542 57 A N -0.024 122.720 122.820 -0.127 0.000 2.604 57 A HA 0.683 5.003 4.320 -0.001 0.000 0.295 57 A C -1.886 175.651 177.584 -0.079 0.000 1.067 57 A CA -0.463 51.431 52.037 -0.238 0.000 0.683 57 A CB 1.373 20.119 19.000 -0.423 0.000 1.281 57 A HN 0.034 nan 8.150 nan 0.000 0.407 58 I N 1.813 122.357 120.570 -0.043 0.000 2.499 58 I HA 0.431 4.601 4.170 -0.001 0.000 0.288 58 I C -0.814 175.419 176.117 0.193 0.000 1.048 58 I CA -0.341 61.004 61.300 0.075 0.000 1.062 58 I CB 1.528 39.459 38.000 -0.115 0.000 1.238 58 I HN 0.565 nan 8.210 nan 0.000 0.426 59 I N 4.754 125.413 120.570 0.147 0.000 2.362 59 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 59 I C -0.395 175.685 176.117 -0.063 0.000 0.994 59 I CA -0.444 60.878 61.300 0.036 0.000 1.158 59 I CB 1.748 39.758 38.000 0.016 0.000 1.315 59 I HN 0.426 nan 8.210 nan 0.000 0.451 60 D N 7.330 127.642 120.400 -0.146 0.000 2.392 60 D HA 0.309 4.948 4.640 -0.001 0.000 0.228 60 D C 0.228 176.414 176.300 -0.189 0.000 1.074 60 D CA -0.264 53.580 54.000 -0.260 0.000 0.838 60 D CB 1.328 42.240 40.800 0.187 0.000 1.067 60 D HN 0.439 nan 8.370 nan 0.000 0.511 61 L N 2.720 123.798 121.223 -0.242 0.000 2.607 61 L HA 0.128 4.467 4.340 -0.001 0.000 0.228 61 L C 1.081 177.949 176.870 -0.003 0.000 1.123 61 L CA -0.138 54.646 54.840 -0.093 0.000 0.890 61 L CB -0.262 41.733 42.059 -0.108 0.000 1.103 61 L HN 0.415 nan 8.230 nan 0.000 0.468 62 T N -2.924 111.672 114.554 0.069 0.000 2.926 62 T HA -0.019 4.330 4.350 -0.001 0.000 0.307 62 T C 0.581 175.350 174.700 0.116 0.000 1.059 62 T CA -0.390 61.828 62.100 0.196 0.000 1.122 62 T CB 0.997 70.126 68.868 0.434 0.000 0.972 62 T HN 0.006 nan 8.240 nan 0.000 0.545 63 N N 1.090 119.853 118.700 0.106 0.000 2.758 63 N HA 0.265 5.004 4.740 -0.001 0.000 0.293 63 N C -0.644 174.865 175.510 -0.001 0.000 1.273 63 N CA -0.193 52.884 53.050 0.044 0.000 1.022 63 N CB -0.221 38.294 38.487 0.047 0.000 1.334 63 N HN 0.885 nan 8.380 nan 0.000 0.519 64 T N -2.386 112.152 114.554 -0.027 0.000 2.770 64 T HA 0.258 4.607 4.350 -0.001 0.000 0.323 64 T C -0.336 174.299 174.700 -0.108 0.000 1.683 64 T CA -0.482 61.548 62.100 -0.117 0.000 1.024 64 T CB 0.429 69.129 68.868 -0.280 0.000 1.557 64 T HN -0.097 nan 8.240 nan 0.000 0.494 65 S N 0.825 116.447 115.700 -0.130 0.000 2.539 65 S HA 0.168 4.638 4.470 -0.001 0.000 0.221 65 S C 1.498 176.005 174.600 -0.155 0.000 0.987 65 S CA -0.449 57.685 58.200 -0.111 0.000 0.929 65 S CB 0.185 63.343 63.200 -0.071 0.000 0.832 65 S HN 0.499 nan 8.310 nan 0.000 0.492 66 K N 0.685 120.936 120.400 -0.249 0.000 2.365 66 K HA 0.144 4.463 4.320 -0.001 0.000 0.197 66 K C 0.970 177.473 176.600 -0.161 0.000 1.042 66 K CA 0.698 56.845 56.287 -0.233 0.000 0.987 66 K CB -0.264 32.062 32.500 -0.290 0.000 0.779 66 K HN 0.525 nan 8.250 nan 0.000 0.484 67 Y N 0.041 120.347 120.300 0.010 0.000 2.220 67 Y HA -0.194 4.355 4.550 -0.001 0.000 0.291 67 Y C 0.962 176.951 175.900 0.148 0.000 1.129 67 Y CA 0.492 58.630 58.100 0.063 0.000 1.161 67 Y CB 0.093 38.677 38.460 0.206 0.000 0.997 67 Y HN 0.100 nan 8.280 nan 0.000 0.522 68 Y N -3.199 117.178 120.300 0.128 0.000 2.779 68 Y HA 0.422 4.971 4.550 -0.001 0.000 0.340 68 Y C -2.284 173.647 175.900 0.052 0.000 1.252 68 Y CA -2.374 55.747 58.100 0.036 0.000 1.072 68 Y CB 0.766 39.223 38.460 -0.006 0.000 1.343 68 Y HN -0.286 nan 8.280 nan 0.000 0.450 69 D N 0.577 121.017 120.400 0.066 0.000 2.373 69 D HA 0.350 4.990 4.640 -0.001 0.000 0.227 69 D C 1.022 177.310 176.300 -0.021 0.000 1.091 69 D CA 0.224 54.213 54.000 -0.019 0.000 0.840 69 D CB 1.663 42.529 40.800 0.110 0.000 1.060 69 D HN 0.979 nan 8.370 nan 0.000 0.502 70 G N 2.413 110.989 108.800 -0.374 0.000 2.498 70 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.219 70 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.219 70 G C 1.543 176.185 174.900 -0.431 0.000 1.119 70 G CA 0.518 45.180 45.100 -0.731 0.000 0.766 70 G HN 0.492 nan 8.290 nan 0.000 0.552 71 V N 0.575 120.334 119.914 -0.260 0.000 2.453 71 V HA -0.267 3.852 4.120 -0.001 0.000 0.252 71 V C 2.415 178.365 176.094 -0.241 0.000 1.068 71 V CA 2.209 64.380 62.300 -0.215 0.000 1.070 71 V CB -0.792 30.888 31.823 -0.238 0.000 0.664 71 V HN 0.520 nan 8.190 nan 0.000 0.461 72 H N -1.184 117.771 119.070 -0.193 0.000 2.387 72 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 72 H C 2.024 177.234 175.328 -0.197 0.000 1.090 72 H CA 1.987 57.898 56.048 -0.228 0.000 1.332 72 H CB -0.301 29.260 29.762 -0.334 0.000 1.386 72 H HN 0.405 nan 8.280 nan 0.000 0.516 73 F N 0.146 120.113 119.950 0.028 0.000 2.146 73 F HA -0.091 4.435 4.527 -0.002 0.000 0.298 73 F C 2.168 177.965 175.800 -0.005 0.000 1.096 73 F CA 0.799 58.806 58.000 0.012 0.000 1.275 73 F CB -0.760 38.273 39.000 0.054 0.000 1.008 73 F HN 0.070 nan 8.300 nan 0.000 0.480 74 L N -0.441 120.874 121.223 0.154 0.000 2.042 74 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 74 L C 2.599 179.490 176.870 0.035 0.000 1.076 74 L CA 1.470 56.358 54.840 0.080 0.000 0.749 74 L CB -0.660 41.426 42.059 0.045 0.000 0.893 74 L HN 0.053 nan 8.230 nan 0.000 0.432 75 R N 0.320 120.819 120.500 -0.002 0.000 2.120 75 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 75 R C 1.949 178.253 176.300 0.007 0.000 1.123 75 R CA 1.270 57.357 56.100 -0.021 0.000 0.975 75 R CB -0.118 30.141 30.300 -0.069 0.000 0.866 75 R HN 0.355 nan 8.270 nan 0.000 0.446 76 A N -0.842 122.002 122.820 0.039 0.000 2.251 76 A HA 0.265 4.584 4.320 -0.001 0.000 0.209 76 A C 1.203 178.814 177.584 0.044 0.000 1.187 76 A CA 0.581 52.646 52.037 0.047 0.000 0.823 76 A CB 0.042 19.087 19.000 0.076 0.000 0.846 76 A HN 0.518 nan 8.150 nan 0.000 0.486 77 G N -1.721 107.102 108.800 0.038 0.000 2.157 77 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.239 77 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.239 77 G C -0.120 174.785 174.900 0.009 0.000 0.982 77 G CA 0.225 45.337 45.100 0.019 0.000 0.650 77 G HN 0.344 nan 8.290 nan 0.000 0.527 78 L N 0.714 121.958 121.223 0.036 0.000 2.379 78 L HA 0.662 5.001 4.340 -0.001 0.000 0.269 78 L C 1.167 178.011 176.870 -0.043 0.000 1.084 78 L CA -0.644 54.191 54.840 -0.009 0.000 0.802 78 L CB 1.076 43.152 42.059 0.028 0.000 1.175 78 L HN 0.143 nan 8.230 nan 0.000 0.448 79 L N 2.192 123.290 121.223 -0.208 0.000 2.436 79 L HA 0.313 4.653 4.340 -0.001 0.000 0.265 79 L C -0.947 175.803 176.870 -0.200 0.000 1.168 79 L CA -0.256 54.374 54.840 -0.350 0.000 0.815 79 L CB 0.403 41.910 42.059 -0.921 0.000 1.109 79 L HN 0.516 nan 8.230 nan 0.000 0.462 80 Y N 2.194 122.414 120.300 -0.133 0.000 2.441 80 Y HA 0.470 5.019 4.550 -0.001 0.000 0.334 80 Y C -0.951 175.119 175.900 0.284 0.000 1.061 80 Y CA -0.935 57.236 58.100 0.119 0.000 1.032 80 Y CB 1.616 40.196 38.460 0.201 0.000 1.266 80 Y HN 0.503 nan 8.280 nan 0.000 0.441 81 K N 5.295 125.511 120.400 -0.307 0.000 2.501 81 K HA 0.451 4.770 4.320 -0.001 0.000 0.252 81 K C -1.742 174.538 176.600 -0.533 0.000 0.934 81 K CA -0.880 55.224 56.287 -0.306 0.000 0.797 81 K CB 1.609 34.087 32.500 -0.036 0.000 1.270 81 K HN 0.692 nan 8.250 nan 0.000 0.431 82 K N 4.079 124.251 120.400 -0.379 0.000 2.227 82 K HA 0.406 4.725 4.320 -0.001 0.000 0.280 82 K C -0.531 176.008 176.600 -0.103 0.000 1.041 82 K CA -0.393 55.775 56.287 -0.199 0.000 0.905 82 K CB 1.031 33.495 32.500 -0.061 0.000 1.068 82 K HN 0.448 nan 8.250 nan 0.000 0.470 83 I N 3.767 124.293 120.570 -0.073 0.000 2.495 83 I HA 0.088 4.257 4.170 -0.001 0.000 0.277 83 I C -0.167 175.936 176.117 -0.024 0.000 1.045 83 I CA -0.590 60.688 61.300 -0.037 0.000 1.135 83 I CB 1.433 39.428 38.000 -0.008 0.000 1.241 83 I HN 0.399 nan 8.210 nan 0.000 0.469 84 Q N 4.832 124.622 119.800 -0.016 0.000 2.271 84 Q HA 0.244 4.583 4.340 -0.001 0.000 0.273 84 Q C -0.662 175.333 176.000 -0.009 0.000 1.051 84 Q CA 0.019 55.820 55.803 -0.005 0.000 0.901 84 Q CB 1.741 30.478 28.738 -0.001 0.000 1.174 84 Q HN 0.402 nan 8.270 nan 0.000 0.385 85 V N 5.876 125.789 119.914 -0.003 0.000 2.326 85 V HA 0.257 4.377 4.120 -0.001 0.000 0.281 85 V C -2.199 173.907 176.094 0.019 0.000 1.015 85 V CA -2.120 60.173 62.300 -0.010 0.000 0.823 85 V CB 1.222 33.023 31.823 -0.036 0.000 1.009 85 V HN 0.653 nan 8.190 nan 0.000 0.436 86 P HA 0.165 nan 4.420 nan 0.000 0.265 86 P C 0.549 177.884 177.300 0.058 0.000 1.193 86 P CA 0.440 63.560 63.100 0.033 0.000 0.765 86 P CB 0.634 32.344 31.700 0.017 0.000 0.823 87 G N 1.724 110.566 108.800 0.070 0.000 2.606 87 G HA2 0.196 4.155 3.960 -0.001 0.000 0.252 87 G HA3 0.196 4.155 3.960 -0.001 0.000 0.252 87 G C -0.008 174.922 174.900 0.049 0.000 1.206 87 G CA -0.081 45.065 45.100 0.077 0.000 0.861 87 G HN 0.630 nan 8.290 nan 0.000 0.561 88 Q N -1.916 117.877 119.800 -0.012 0.000 3.147 88 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 88 Q C 0.896 176.923 176.000 0.044 0.000 2.797 88 Q CA 1.923 57.689 55.803 -0.062 0.000 0.245 88 Q CB -1.875 26.845 28.738 -0.029 0.000 0.196 88 Q HN 0.653 nan 8.270 nan 0.000 0.449 89 T N 2.541 117.140 114.554 0.075 0.000 2.940 89 T HA 0.337 4.686 4.350 -0.001 0.000 0.309 89 T C 0.139 174.898 174.700 0.098 0.000 1.056 89 T CA -0.351 61.789 62.100 0.068 0.000 1.137 89 T CB 0.488 69.366 68.868 0.017 0.000 0.976 89 T HN 0.209 nan 8.240 nan 0.000 0.547 90 L N 5.451 126.670 121.223 -0.006 0.000 2.513 90 L HA 0.236 4.575 4.340 -0.001 0.000 0.272 90 L C -2.083 174.597 176.870 -0.318 0.000 1.187 90 L CA -1.443 53.222 54.840 -0.291 0.000 0.895 90 L CB -0.100 41.810 42.059 -0.248 0.000 1.147 90 L HN 0.423 nan 8.230 nan 0.000 0.483 91 P HA 0.118 nan 4.420 nan 0.000 0.263 91 P C -2.446 174.758 177.300 -0.160 0.000 1.195 91 P CA -0.733 62.202 63.100 -0.275 0.000 0.762 91 P CB -0.131 31.395 31.700 -0.290 0.000 0.799 92 P HA -0.050 nan 4.420 nan 0.000 0.266 92 P C 0.958 178.238 177.300 -0.034 0.000 1.193 92 P CA 0.240 63.307 63.100 -0.054 0.000 0.770 92 P CB 0.604 32.280 31.700 -0.040 0.000 0.836 93 E N 1.795 121.982 120.200 -0.022 0.000 2.160 93 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 93 E C 1.719 178.308 176.600 -0.019 0.000 0.991 93 E CA 1.981 58.373 56.400 -0.013 0.000 0.810 93 E CB -0.525 29.167 29.700 -0.014 0.000 0.742 93 E HN 0.484 nan 8.360 nan 0.000 0.466 94 S N -0.240 115.447 115.700 -0.020 0.000 2.399 94 S HA -0.131 4.339 4.470 -0.001 0.000 0.231 94 S C 1.912 176.502 174.600 -0.017 0.000 1.022 94 S CA 1.057 59.244 58.200 -0.021 0.000 0.983 94 S CB -0.268 62.920 63.200 -0.020 0.000 0.803 94 S HN 0.209 nan 8.310 nan 0.000 0.480 95 I N 1.619 122.179 120.570 -0.016 0.000 2.406 95 I HA -0.006 4.163 4.170 -0.001 0.000 0.249 95 I C 2.483 178.612 176.117 0.020 0.000 1.122 95 I CA 0.587 61.883 61.300 -0.008 0.000 1.431 95 I CB -1.343 36.642 38.000 -0.025 0.000 1.087 95 I HN 0.224 nan 8.210 nan 0.000 0.424 96 V N 0.862 120.784 119.914 0.013 0.000 2.332 96 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 96 V C 2.606 178.729 176.094 0.049 0.000 1.055 96 V CA 1.834 64.156 62.300 0.037 0.000 1.038 96 V CB -0.762 31.072 31.823 0.018 0.000 0.651 96 V HN 0.354 nan 8.190 nan 0.000 0.450 97 Q N 0.352 120.146 119.800 -0.009 0.000 2.079 97 Q HA -0.208 4.131 4.340 -0.001 0.000 0.200 97 Q C 2.205 178.187 176.000 -0.031 0.000 0.974 97 Q CA 2.101 57.877 55.803 -0.046 0.000 0.840 97 Q CB -0.383 28.318 28.738 -0.061 0.000 0.898 97 Q HN 0.726 nan 8.270 nan 0.000 0.430 98 E N -1.185 119.006 120.200 -0.015 0.000 2.085 98 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 98 E C 1.695 178.266 176.600 -0.047 0.000 0.994 98 E CA 1.158 57.535 56.400 -0.038 0.000 0.801 98 E CB -0.306 29.376 29.700 -0.031 0.000 0.743 98 E HN 0.448 nan 8.360 nan 0.000 0.453 99 F N 1.247 121.121 119.950 -0.127 0.000 2.095 99 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 99 F C 1.976 177.690 175.800 -0.143 0.000 1.104 99 F CA 1.622 59.532 58.000 -0.149 0.000 1.232 99 F CB -0.201 38.729 39.000 -0.117 0.000 0.987 99 F HN 0.007 nan 8.300 nan 0.000 0.475 100 I N 0.207 120.766 120.570 -0.018 0.000 2.179 100 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 100 I C 2.045 178.092 176.117 -0.116 0.000 1.088 100 I CA 1.578 62.871 61.300 -0.012 0.000 1.357 100 I CB -0.669 37.367 38.000 0.059 0.000 1.051 100 I HN 0.098 nan 8.210 nan 0.000 0.409 101 D N 0.484 120.808 120.400 -0.126 0.000 2.123 101 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 101 D C 2.208 178.358 176.300 -0.251 0.000 0.992 101 D CA 1.684 55.603 54.000 -0.135 0.000 0.833 101 D CB -0.396 40.337 40.800 -0.111 0.000 0.954 101 D HN 0.301 nan 8.370 nan 0.000 0.455 102 T N 0.327 114.638 114.554 -0.405 0.000 2.812 102 T HA -0.058 4.291 4.350 -0.001 0.000 0.264 102 T C 2.283 176.525 174.700 -0.763 0.000 1.042 102 T CA 0.541 62.233 62.100 -0.679 0.000 1.140 102 T CB -0.254 68.158 68.868 -0.760 0.000 0.870 102 T HN -0.029 nan 8.240 nan 0.000 0.445 103 V N 1.704 121.179 119.914 -0.731 0.000 2.332 103 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 103 V C 2.446 178.368 176.094 -0.287 0.000 1.055 103 V CA 1.652 63.571 62.300 -0.635 0.000 1.038 103 V CB -0.507 30.664 31.823 -1.087 0.000 0.651 103 V HN 0.482 nan 8.190 nan 0.000 0.450 104 K N -0.130 120.177 120.400 -0.155 0.000 2.057 104 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 104 K C 2.220 178.814 176.600 -0.010 0.000 1.049 104 K CA 1.734 58.021 56.287 0.000 0.000 0.931 104 K CB -0.202 32.328 32.500 0.050 0.000 0.714 104 K HN 0.431 nan 8.250 nan 0.000 0.440 105 E N 0.663 120.822 120.200 -0.068 0.000 2.051 105 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 105 E C 1.667 178.375 176.600 0.179 0.000 0.991 105 E CA 1.400 57.808 56.400 0.012 0.000 0.799 105 E CB -0.121 29.543 29.700 -0.060 0.000 0.748 105 E HN 0.135 nan 8.360 nan 0.000 0.449 106 F N 0.717 120.619 119.950 -0.081 0.000 2.234 106 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 106 F C 2.376 178.146 175.800 -0.049 0.000 1.087 106 F CA 1.447 59.405 58.000 -0.069 0.000 1.340 106 F CB -1.179 37.759 39.000 -0.104 0.000 1.031 106 F HN 0.074 nan 8.300 nan 0.000 0.500 107 T N -0.507 114.130 114.554 0.138 0.000 2.708 107 T HA -0.246 4.103 4.350 -0.001 0.000 0.266 107 T C 1.896 176.638 174.700 0.070 0.000 1.037 107 T CA 1.688 63.836 62.100 0.080 0.000 1.146 107 T CB -0.282 68.625 68.868 0.065 0.000 0.865 107 T HN 0.321 nan 8.240 nan 0.000 0.435 108 E N 0.605 120.849 120.200 0.072 0.000 2.077 108 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 108 E C 1.848 178.479 176.600 0.052 0.000 0.989 108 E CA 0.950 57.383 56.400 0.057 0.000 0.800 108 E CB 0.115 29.846 29.700 0.053 0.000 0.746 108 E HN 0.124 nan 8.360 nan 0.000 0.452 109 K N -0.479 119.960 120.400 0.066 0.000 2.418 109 K HA 0.051 4.370 4.320 -0.001 0.000 0.195 109 K C 0.196 176.803 176.600 0.011 0.000 1.035 109 K CA 0.244 56.556 56.287 0.041 0.000 1.003 109 K CB 0.355 32.887 32.500 0.053 0.000 0.793 109 K HN 0.154 nan 8.250 nan 0.000 0.494 110 C N 3.049 122.359 119.300 0.016 0.000 3.276 110 C HA 0.259 4.718 4.460 -0.001 0.000 0.226 110 C C -2.466 172.533 174.990 0.015 0.000 1.502 110 C CA -1.657 57.361 59.018 -0.000 0.000 1.488 110 C CB 0.153 27.880 27.740 -0.021 0.000 2.014 110 C HN 0.148 nan 8.230 nan 0.000 0.492 111 P HA 0.194 nan 4.420 nan 0.000 0.264 111 P C 0.983 178.294 177.300 0.019 0.000 1.193 111 P CA 1.615 64.728 63.100 0.022 0.000 0.763 111 P CB 0.542 32.254 31.700 0.019 0.000 0.810 112 G N 2.019 110.833 108.800 0.024 0.000 2.168 112 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.263 112 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.263 112 G C 0.090 175.004 174.900 0.023 0.000 0.977 112 G CA 0.223 45.336 45.100 0.023 0.000 0.659 112 G HN 0.491 nan 8.290 nan 0.000 0.533 113 M N -0.429 119.185 119.600 0.023 0.000 2.724 113 M HA 0.648 5.127 4.480 -0.001 0.000 0.310 113 M C 0.508 176.828 176.300 0.033 0.000 1.217 113 M CA -0.890 54.423 55.300 0.022 0.000 0.894 113 M CB 1.764 34.369 32.600 0.008 0.000 1.719 113 M HN -0.009 nan 8.290 nan 0.000 0.479 114 L N 0.896 122.142 121.223 0.040 0.000 2.399 114 L HA 0.491 4.830 4.340 -0.001 0.000 0.266 114 L C -0.645 176.261 176.870 0.059 0.000 1.114 114 L CA -0.934 53.941 54.840 0.059 0.000 0.804 114 L CB 1.143 43.250 42.059 0.079 0.000 1.146 114 L HN 0.339 nan 8.230 nan 0.000 0.451 115 V N 1.218 121.175 119.914 0.071 0.000 2.370 115 V HA 0.444 4.564 4.120 -0.001 0.000 0.283 115 V C 0.587 176.755 176.094 0.123 0.000 1.023 115 V CA -0.532 61.816 62.300 0.080 0.000 0.857 115 V CB 1.275 33.126 31.823 0.047 0.000 0.985 115 V HN 0.867 nan 8.190 nan 0.000 0.443 116 G N 3.802 112.709 108.800 0.178 0.000 2.356 116 G HA2 0.574 4.533 3.960 -0.001 0.000 0.298 116 G HA3 0.574 4.533 3.960 -0.001 0.000 0.298 116 G C -0.872 174.088 174.900 0.101 0.000 1.145 116 G CA -0.284 45.003 45.100 0.312 0.000 0.850 116 G HN 0.561 nan 8.290 nan 0.000 0.487 117 V N 2.977 122.822 119.914 -0.114 0.000 2.656 117 V HA 0.646 4.765 4.120 -0.001 0.000 0.307 117 V C -0.425 175.416 176.094 -0.422 0.000 1.051 117 V CA -0.811 61.405 62.300 -0.139 0.000 0.893 117 V CB 1.575 33.446 31.823 0.080 0.000 0.999 117 V HN 1.177 nan 8.190 nan 0.000 0.426 118 H N 1.970 120.842 119.070 -0.330 0.000 3.012 118 H HA 0.845 5.400 4.556 -0.001 0.000 0.367 118 H C -0.307 175.019 175.328 -0.004 0.000 1.211 118 H CA -0.407 55.482 56.048 -0.266 0.000 1.139 118 H CB 1.445 31.019 29.762 -0.313 0.000 1.838 118 H HN 0.832 nan 8.280 nan 0.000 0.550 119 C N 0.035 119.397 119.300 0.104 0.000 3.798 119 C HA 0.580 5.039 4.460 -0.001 0.000 0.303 119 C C 1.614 176.783 174.990 0.298 0.000 3.510 119 C CA 0.248 59.345 59.018 0.131 0.000 1.778 119 C CB 1.002 28.780 27.740 0.065 0.000 3.915 119 C HN 0.914 nan 8.230 nan 0.000 0.510 120 T N 0.576 115.218 114.554 0.147 0.000 2.770 120 T HA -0.064 4.285 4.350 -0.001 0.000 0.263 120 T C 1.337 175.894 174.700 -0.239 0.000 1.039 120 T CA 2.401 64.457 62.100 -0.073 0.000 1.142 120 T CB -0.499 68.256 68.868 -0.188 0.000 0.868 120 T HN 0.790 nan 8.240 nan 0.000 0.435 121 H N -0.495 118.589 119.070 0.023 0.000 2.654 121 H HA 0.441 4.996 4.556 -0.001 0.000 0.264 121 H C 1.620 176.801 175.328 -0.244 0.000 0.954 121 H CA 0.229 56.157 56.048 -0.200 0.000 1.199 121 H CB 0.271 29.753 29.762 -0.467 0.000 1.446 121 H HN 0.433 nan 8.280 nan 0.000 0.516 122 G N 0.918 109.731 108.800 0.021 0.000 2.160 122 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.244 122 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.244 122 G C 0.466 175.430 174.900 0.106 0.000 1.022 122 G CA 0.769 45.907 45.100 0.064 0.000 0.741 122 G HN 0.303 nan 8.290 nan 0.000 0.508 123 I N -0.742 119.845 120.570 0.028 0.000 3.632 123 I HA 0.115 4.284 4.170 -0.001 0.000 0.246 123 I C 2.008 178.182 176.117 0.094 0.000 1.125 123 I CA 0.769 62.121 61.300 0.087 0.000 1.519 123 I CB -1.154 36.732 38.000 -0.190 0.000 1.555 123 I HN 0.105 nan 8.210 nan 0.000 0.452 124 N N 1.522 120.242 118.700 0.034 0.000 2.245 124 N HA 0.014 4.753 4.740 -0.001 0.000 0.185 124 N C 1.931 177.576 175.510 0.225 0.000 1.036 124 N CA 0.990 54.090 53.050 0.083 0.000 0.857 124 N CB -0.034 38.405 38.487 -0.081 0.000 1.015 124 N HN 0.230 nan 8.380 nan 0.000 0.436 125 R N 0.525 121.138 120.500 0.188 0.000 2.073 125 R HA 0.012 4.351 4.340 -0.001 0.000 0.234 125 R C 2.240 178.486 176.300 -0.090 0.000 1.134 125 R CA 1.561 57.725 56.100 0.107 0.000 0.952 125 R CB -0.561 29.780 30.300 0.069 0.000 0.850 125 R HN 0.196 nan 8.270 nan 0.000 0.433 126 T N -0.030 114.464 114.554 -0.101 0.000 2.684 126 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 126 T C 1.900 176.351 174.700 -0.416 0.000 1.036 126 T CA 1.549 63.538 62.100 -0.184 0.000 1.148 126 T CB -0.594 68.271 68.868 -0.004 0.000 0.863 126 T HN 0.556 nan 8.240 nan 0.000 0.436 127 G N -0.167 108.259 108.800 -0.623 0.000 2.421 127 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 127 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 127 G C 1.384 175.886 174.900 -0.664 0.000 1.171 127 G CA 0.834 45.093 45.100 -1.401 0.000 0.775 127 G HN 0.538 nan 8.290 nan 0.000 0.543 128 Y N 0.639 120.692 120.300 -0.413 0.000 2.145 128 Y HA -0.127 4.422 4.550 -0.001 0.000 0.286 128 Y C 2.882 178.556 175.900 -0.377 0.000 1.145 128 Y CA 1.875 59.770 58.100 -0.342 0.000 1.148 128 Y CB -0.047 38.159 38.460 -0.423 0.000 0.981 128 Y HN 0.061 nan 8.280 nan 0.000 0.507 129 M N -0.867 118.487 119.600 -0.410 0.000 2.086 129 M HA -0.188 4.292 4.480 -0.001 0.000 0.261 129 M C 2.213 178.234 176.300 -0.465 0.000 1.067 129 M CA 1.240 56.125 55.300 -0.690 0.000 1.116 129 M CB -1.380 30.381 32.600 -1.398 0.000 1.348 129 M HN 0.223 nan 8.290 nan 0.000 0.407 130 V N -0.309 119.409 119.914 -0.328 0.000 2.343 130 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 130 V C 2.597 178.723 176.094 0.054 0.000 1.051 130 V CA 1.620 63.943 62.300 0.038 0.000 1.036 130 V CB -0.756 31.104 31.823 0.061 0.000 0.654 130 V HN 0.497 nan 8.190 nan 0.000 0.451 131 C N -0.381 118.826 119.300 -0.156 0.000 2.432 131 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 131 C C 2.902 177.813 174.990 -0.133 0.000 1.249 131 C CA 0.565 59.507 59.018 -0.126 0.000 1.725 131 C CB -1.179 26.437 27.740 -0.207 0.000 2.028 131 C HN 0.476 nan 8.230 nan 0.000 0.477 132 R N 0.058 120.395 120.500 -0.272 0.000 2.103 132 R HA -0.160 4.179 4.340 -0.001 0.000 0.242 132 R C 1.998 178.303 176.300 0.007 0.000 1.142 132 R CA 1.690 57.663 56.100 -0.211 0.000 0.960 132 R CB -1.359 28.739 30.300 -0.336 0.000 0.858 132 R HN 0.783 nan 8.270 nan 0.000 0.439 133 Y N 1.424 121.736 120.300 0.020 0.000 2.145 133 Y HA -0.145 4.404 4.550 -0.001 0.000 0.286 133 Y C 2.208 178.163 175.900 0.091 0.000 1.145 133 Y CA 1.473 59.640 58.100 0.113 0.000 1.148 133 Y CB -0.421 38.167 38.460 0.214 0.000 0.981 133 Y HN -0.077 nan 8.280 nan 0.000 0.507 134 L N -0.525 120.722 121.223 0.039 0.000 2.083 134 L HA -0.257 4.082 4.340 -0.001 0.000 0.209 134 L C 2.511 179.319 176.870 -0.103 0.000 1.083 134 L CA 1.595 56.400 54.840 -0.059 0.000 0.752 134 L CB -0.495 41.611 42.059 0.079 0.000 0.899 134 L HN 0.350 nan 8.230 nan 0.000 0.433 135 M N -1.381 118.184 119.600 -0.059 0.000 2.132 135 M HA -0.221 4.258 4.480 -0.001 0.000 0.263 135 M C 2.349 178.614 176.300 -0.058 0.000 1.065 135 M CA 1.620 56.888 55.300 -0.053 0.000 1.122 135 M CB -0.595 31.978 32.600 -0.045 0.000 1.365 135 M HN 0.238 nan 8.290 nan 0.000 0.411 136 H N 0.534 119.511 119.070 -0.154 0.000 2.321 136 H HA -0.126 4.429 4.556 -0.001 0.000 0.300 136 H C 2.174 177.384 175.328 -0.196 0.000 1.087 136 H CA 2.662 58.618 56.048 -0.152 0.000 1.319 136 H CB -0.127 29.555 29.762 -0.134 0.000 1.379 136 H HN 0.419 nan 8.280 nan 0.000 0.501 137 T N -1.906 112.456 114.554 -0.321 0.000 2.896 137 T HA -0.009 4.340 4.350 -0.001 0.000 0.263 137 T C 1.938 176.485 174.700 -0.256 0.000 1.050 137 T CA 1.259 63.136 62.100 -0.372 0.000 1.140 137 T CB -0.194 68.336 68.868 -0.563 0.000 0.877 137 T HN 0.314 nan 8.240 nan 0.000 0.457 138 L N 0.114 121.215 121.223 -0.204 0.000 2.556 138 L HA 0.445 4.784 4.340 -0.001 0.000 0.226 138 L C 1.999 178.809 176.870 -0.100 0.000 1.089 138 L CA 0.298 55.064 54.840 -0.124 0.000 0.864 138 L CB -0.288 41.722 42.059 -0.082 0.000 1.067 138 L HN 0.548 nan 8.230 nan 0.000 0.477 139 G N 2.239 110.972 108.800 -0.111 0.000 2.179 139 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.257 139 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.257 139 G C 0.370 175.238 174.900 -0.052 0.000 1.010 139 G CA 0.584 45.634 45.100 -0.083 0.000 0.736 139 G HN 0.489 nan 8.290 nan 0.000 0.513 140 I N -1.705 118.838 120.570 -0.045 0.000 2.764 140 I HA 0.757 4.926 4.170 -0.001 0.000 0.294 140 I C 0.843 176.949 176.117 -0.019 0.000 1.045 140 I CA -0.682 60.603 61.300 -0.024 0.000 1.340 140 I CB 1.042 39.035 38.000 -0.012 0.000 1.436 140 I HN 0.371 nan 8.210 nan 0.000 0.567 141 A N 5.035 127.849 122.820 -0.009 0.000 2.366 141 A HA 0.407 4.726 4.320 -0.001 0.000 0.249 141 A C -1.327 176.256 177.584 -0.002 0.000 1.084 141 A CA -1.250 50.784 52.037 -0.006 0.000 0.794 141 A CB -0.471 18.529 19.000 0.000 0.000 1.034 141 A HN 0.781 nan 8.150 nan 0.000 0.491 142 P HA -0.221 nan 4.420 nan 0.000 0.216 142 P C 1.320 178.629 177.300 0.016 0.000 1.150 142 P CA 1.408 64.506 63.100 -0.003 0.000 0.837 142 P CB 0.061 31.758 31.700 -0.004 0.000 0.786 143 Q N 0.153 119.965 119.800 0.021 0.000 2.096 143 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 143 Q C 2.247 178.270 176.000 0.038 0.000 0.982 143 Q CA 1.794 57.616 55.803 0.031 0.000 0.850 143 Q CB -0.199 28.554 28.738 0.026 0.000 0.901 143 Q HN 0.077 nan 8.270 nan 0.000 0.422 144 E N 0.149 120.367 120.200 0.030 0.000 2.072 144 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 144 E C 1.667 178.298 176.600 0.050 0.000 0.985 144 E CA 1.409 57.830 56.400 0.034 0.000 0.801 144 E CB -0.311 29.402 29.700 0.023 0.000 0.750 144 E HN 0.416 nan 8.360 nan 0.000 0.452 145 A N 0.659 123.506 122.820 0.044 0.000 1.865 145 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 145 A C 2.371 180.019 177.584 0.107 0.000 1.191 145 A CA 1.705 53.778 52.037 0.060 0.000 0.623 145 A CB -0.827 18.186 19.000 0.020 0.000 0.826 145 A HN 0.353 nan 8.150 nan 0.000 0.444 146 I N -0.142 120.483 120.570 0.092 0.000 2.226 146 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 146 I C 1.919 178.141 176.117 0.176 0.000 1.100 146 I CA 1.577 62.963 61.300 0.144 0.000 1.374 146 I CB -0.498 37.564 38.000 0.104 0.000 1.057 146 I HN 0.242 nan 8.210 nan 0.000 0.413 147 D N 0.678 121.145 120.400 0.112 0.000 2.117 147 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 147 D C 2.369 178.719 176.300 0.083 0.000 0.987 147 D CA 1.189 55.240 54.000 0.085 0.000 0.829 147 D CB -0.190 40.643 40.800 0.055 0.000 0.961 147 D HN 0.267 nan 8.370 nan 0.000 0.460 148 R N -0.567 119.994 120.500 0.100 0.000 2.075 148 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 148 R C 2.274 178.643 176.300 0.114 0.000 1.126 148 R CA 0.707 56.863 56.100 0.094 0.000 0.963 148 R CB -0.457 29.903 30.300 0.101 0.000 0.858 148 R HN 0.200 nan 8.270 nan 0.000 0.435 149 F N 2.255 122.236 119.950 0.051 0.000 2.102 149 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 149 F C 1.874 177.709 175.800 0.059 0.000 1.105 149 F CA 1.643 59.678 58.000 0.058 0.000 1.239 149 F CB -0.076 38.956 39.000 0.055 0.000 0.991 149 F HN -0.049 nan 8.300 nan 0.000 0.474 150 E N -0.106 120.065 120.200 -0.049 0.000 2.072 150 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 150 E C 2.057 178.567 176.600 -0.151 0.000 0.985 150 E CA 1.126 57.446 56.400 -0.134 0.000 0.801 150 E CB -0.190 29.558 29.700 0.081 0.000 0.750 150 E HN 0.180 nan 8.360 nan 0.000 0.452 151 K N 1.382 121.736 120.400 -0.077 0.000 2.032 151 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 151 K C 1.876 178.416 176.600 -0.100 0.000 1.048 151 K CA 1.599 57.846 56.287 -0.067 0.000 0.927 151 K CB -0.409 32.076 32.500 -0.025 0.000 0.712 151 K HN 0.101 nan 8.250 nan 0.000 0.441 152 A N 0.296 123.045 122.820 -0.119 0.000 1.898 152 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 152 A C 2.179 179.665 177.584 -0.163 0.000 1.181 152 A CA 1.773 53.746 52.037 -0.107 0.000 0.620 152 A CB -0.541 18.419 19.000 -0.067 0.000 0.819 152 A HN 0.313 nan 8.150 nan 0.000 0.442 153 R N -0.964 119.336 120.500 -0.333 0.000 2.092 153 R HA 0.068 4.408 4.340 -0.001 0.000 0.231 153 R C 1.477 177.698 176.300 -0.131 0.000 1.119 153 R CA 1.663 57.573 56.100 -0.317 0.000 0.970 153 R CB -0.573 29.303 30.300 -0.707 0.000 0.864 153 R HN 0.933 nan 8.270 nan 0.000 0.440 154 G N -1.810 106.888 108.800 -0.170 0.000 2.194 154 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.236 154 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.236 154 G C -0.171 174.490 174.900 -0.399 0.000 0.987 154 G CA 0.310 45.273 45.100 -0.229 0.000 0.635 154 G HN 0.503 nan 8.290 nan 0.000 0.520 155 H N -0.026 119.014 119.070 -0.050 0.000 2.895 155 H HA 0.449 5.004 4.556 -0.001 0.000 0.373 155 H C -0.332 175.024 175.328 0.047 0.000 1.174 155 H CA -0.658 55.412 56.048 0.037 0.000 1.144 155 H CB 1.566 31.412 29.762 0.141 0.000 1.793 155 H HN 0.173 nan 8.280 nan 0.000 0.551 156 K N 1.523 122.057 120.400 0.223 0.000 2.098 156 K HA 0.371 4.690 4.320 -0.001 0.000 0.261 156 K C 0.262 177.004 176.600 0.237 0.000 0.987 156 K CA -0.642 55.766 56.287 0.201 0.000 0.916 156 K CB 1.531 34.113 32.500 0.137 0.000 1.039 156 K HN 0.322 nan 8.250 nan 0.000 0.455 157 I N 2.374 123.093 120.570 0.249 0.000 2.648 157 I HA -0.118 4.051 4.170 -0.001 0.000 0.284 157 I C 1.170 177.355 176.117 0.113 0.000 1.153 157 I CA 0.595 62.009 61.300 0.190 0.000 1.426 157 I CB 0.483 38.585 38.000 0.169 0.000 1.381 157 I HN 0.706 nan 8.210 nan 0.000 0.571 158 E N 4.303 124.538 120.200 0.058 0.000 2.206 158 E HA 0.125 4.474 4.350 -0.001 0.000 0.195 158 E C 0.282 176.862 176.600 -0.034 0.000 0.935 158 E CA -0.066 56.346 56.400 0.019 0.000 0.875 158 E CB 0.264 29.969 29.700 0.007 0.000 0.841 158 E HN 0.419 nan 8.360 nan 0.000 0.477 159 R N 2.274 122.704 120.500 -0.117 0.000 2.404 159 R HA 0.040 4.379 4.340 -0.001 0.000 0.315 159 R C 0.934 177.181 176.300 -0.088 0.000 1.032 159 R CA 0.029 55.995 56.100 -0.223 0.000 0.992 159 R CB 0.593 30.504 30.300 -0.648 0.000 0.959 159 R HN 0.210 nan 8.270 nan 0.000 0.428 160 Q N 2.431 122.201 119.800 -0.050 0.000 2.124 160 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 160 Q C 1.568 177.595 176.000 0.045 0.000 0.977 160 Q CA 1.712 57.520 55.803 0.009 0.000 0.850 160 Q CB -0.045 28.695 28.738 0.004 0.000 0.901 160 Q HN 0.646 nan 8.270 nan 0.000 0.429 161 N N -0.558 118.163 118.700 0.035 0.000 2.244 161 N HA -0.191 4.548 4.740 -0.001 0.000 0.183 161 N C 1.531 177.161 175.510 0.199 0.000 1.016 161 N CA 1.164 54.269 53.050 0.091 0.000 0.866 161 N CB -0.745 37.784 38.487 0.071 0.000 0.980 161 N HN 0.202 nan 8.380 nan 0.000 0.430 162 Y N 1.347 121.613 120.300 -0.057 0.000 2.163 162 Y HA 0.024 4.573 4.550 -0.001 0.000 0.288 162 Y C 2.787 178.753 175.900 0.110 0.000 1.136 162 Y CA 0.167 58.245 58.100 -0.036 0.000 1.147 162 Y CB -0.830 37.603 38.460 -0.045 0.000 0.987 162 Y HN -0.109 nan 8.280 nan 0.000 0.509 163 V N 0.014 120.073 119.914 0.241 0.000 2.358 163 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 163 V C 2.231 178.398 176.094 0.122 0.000 1.047 163 V CA 1.818 64.214 62.300 0.160 0.000 1.035 163 V CB -0.707 31.183 31.823 0.111 0.000 0.658 163 V HN 0.394 nan 8.190 nan 0.000 0.452 164 Q N -0.330 119.533 119.800 0.106 0.000 2.061 164 Q HA -0.302 4.037 4.340 -0.001 0.000 0.204 164 Q C 2.115 178.165 176.000 0.084 0.000 0.984 164 Q CA 2.222 58.071 55.803 0.078 0.000 0.846 164 Q CB -0.264 28.510 28.738 0.061 0.000 0.902 164 Q HN 0.716 nan 8.270 nan 0.000 0.421 165 D N 0.107 120.576 120.400 0.114 0.000 2.144 165 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 165 D C 1.737 178.113 176.300 0.126 0.000 0.984 165 D CA 0.793 54.867 54.000 0.123 0.000 0.834 165 D CB 0.024 40.913 40.800 0.147 0.000 0.955 165 D HN 0.133 nan 8.370 nan 0.000 0.465 166 L N -0.278 121.029 121.223 0.141 0.000 2.083 166 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 166 L C 2.223 179.110 176.870 0.028 0.000 1.083 166 L CA 0.679 55.545 54.840 0.043 0.000 0.752 166 L CB -0.207 41.860 42.059 0.013 0.000 0.899 166 L HN 0.196 nan 8.230 nan 0.000 0.433 167 L N -1.286 119.965 121.223 0.046 0.000 2.354 167 L HA 0.151 4.490 4.340 -0.001 0.000 0.212 167 L C 0.897 177.784 176.870 0.028 0.000 1.091 167 L CA 0.220 55.080 54.840 0.033 0.000 0.828 167 L CB 0.305 42.388 42.059 0.039 0.000 0.973 167 L HN 0.101 nan 8.230 nan 0.000 0.461 168 I N 0.000 120.590 120.570 0.034 0.000 2.984 168 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 168 I CA 0.000 61.316 61.300 0.027 0.000 1.566 168 I CB 0.000 38.017 38.000 0.028 0.000 1.214 168 I HN 0.000 nan 8.210 nan 0.000 0.494