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 1af3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFSDVX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXI PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIASWMA TYLNDHLEPW IQENGGWDTF VDLYG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.645 174.600 0.076 0.000 1.055 2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 Q N 2.167 122.003 119.800 0.060 0.000 2.392 3 Q HA 0.216 4.557 4.340 0.001 0.000 0.219 3 Q C 1.793 177.817 176.000 0.039 0.000 0.895 3 Q CA 1.441 57.272 55.803 0.046 0.000 0.929 3 Q CB -0.092 28.666 28.738 0.033 0.000 1.077 3 Q HN 0.559 nan 8.270 nan 0.000 0.532 4 S N 0.158 115.882 115.700 0.041 0.000 2.387 4 S HA -0.204 4.267 4.470 0.001 0.000 0.230 4 S C 1.548 176.153 174.600 0.009 0.000 1.035 4 S CA 1.429 59.638 58.200 0.014 0.000 1.014 4 S CB -0.543 62.668 63.200 0.019 0.000 0.836 4 S HN 0.388 nan 8.310 nan 0.000 0.466 5 N N 2.048 120.797 118.700 0.081 0.000 2.104 5 N HA -0.107 4.633 4.740 0.001 0.000 0.190 5 N C 1.810 177.385 175.510 0.108 0.000 1.024 5 N CA 1.615 54.746 53.050 0.135 0.000 0.853 5 N CB -0.606 38.009 38.487 0.214 0.000 1.008 5 N HN 0.637 nan 8.380 nan 0.000 0.424 6 R N 1.221 121.766 120.500 0.075 0.000 2.148 6 R HA -0.017 4.323 4.340 0.001 0.000 0.227 6 R C 1.766 178.069 176.300 0.005 0.000 1.103 6 R CA 0.947 57.079 56.100 0.052 0.000 0.983 6 R CB -0.014 30.311 30.300 0.042 0.000 0.874 6 R HN 0.303 nan 8.270 nan 0.000 0.451 7 E N 0.405 120.602 120.200 -0.006 0.000 2.097 7 E HA -0.218 4.133 4.350 0.001 0.000 0.196 7 E C 1.886 178.444 176.600 -0.069 0.000 1.000 7 E CA 1.353 57.728 56.400 -0.041 0.000 0.804 7 E CB 0.001 29.676 29.700 -0.042 0.000 0.740 7 E HN 0.376 nan 8.360 nan 0.000 0.454 8 L N -0.217 120.966 121.223 -0.068 0.000 2.270 8 L HA -0.085 4.256 4.340 0.001 0.000 0.210 8 L C 2.247 179.122 176.870 0.008 0.000 1.104 8 L CA 0.117 54.888 54.840 -0.115 0.000 0.804 8 L CB 0.175 42.116 42.059 -0.197 0.000 0.937 8 L HN 0.069 nan 8.230 nan 0.000 0.450 9 V N -0.778 119.201 119.914 0.109 0.000 2.307 9 V HA -0.241 3.880 4.120 0.001 0.000 0.245 9 V C 2.328 178.405 176.094 -0.029 0.000 1.045 9 V CA 1.472 63.872 62.300 0.167 0.000 1.024 9 V CB 0.014 31.920 31.823 0.138 0.000 0.651 9 V HN 0.186 nan 8.190 nan 0.000 0.449 10 V N 0.227 120.027 119.914 -0.191 0.000 2.427 10 V HA -0.262 3.859 4.120 0.001 0.000 0.248 10 V C 2.187 178.093 176.094 -0.313 0.000 1.051 10 V CA 2.275 64.279 62.300 -0.493 0.000 1.048 10 V CB -0.615 30.945 31.823 -0.438 0.000 0.666 10 V HN 0.668 nan 8.190 nan 0.000 0.456 11 D N -0.323 119.994 120.400 -0.138 0.000 2.087 11 D HA -0.256 4.384 4.640 0.001 0.000 0.192 11 D C 1.978 178.264 176.300 -0.022 0.000 0.993 11 D CA 1.632 55.581 54.000 -0.085 0.000 0.828 11 D CB -0.197 40.548 40.800 -0.092 0.000 0.968 11 D HN 0.339 nan 8.370 nan 0.000 0.448 12 F N 0.514 120.399 119.950 -0.108 0.000 2.095 12 F HA -0.111 4.417 4.527 0.001 0.000 0.298 12 F C 1.905 177.751 175.800 0.077 0.000 1.104 12 F CA 1.352 59.333 58.000 -0.032 0.000 1.232 12 F CB -0.121 38.857 39.000 -0.037 0.000 0.987 12 F HN 0.024 nan 8.300 nan 0.000 0.475 13 L N -1.158 120.159 121.223 0.158 0.000 2.109 13 L HA -0.172 4.169 4.340 0.001 0.000 0.207 13 L C 2.521 179.498 176.870 0.179 0.000 1.086 13 L CA 1.106 56.043 54.840 0.162 0.000 0.760 13 L CB -0.974 41.179 42.059 0.156 0.000 0.910 13 L HN 0.021 nan 8.230 nan 0.000 0.437 14 S N -0.726 115.043 115.700 0.116 0.000 2.359 14 S HA -0.260 4.211 4.470 0.001 0.000 0.224 14 S C 1.915 176.558 174.600 0.073 0.000 1.035 14 S CA 1.563 59.882 58.200 0.198 0.000 1.018 14 S CB -0.457 62.783 63.200 0.067 0.000 0.876 14 S HN 0.424 nan 8.310 nan 0.000 0.448 15 Y N 2.337 122.551 120.300 -0.142 0.000 2.128 15 Y HA -0.171 4.379 4.550 0.001 0.000 0.284 15 Y C 2.208 178.009 175.900 -0.164 0.000 1.154 15 Y CA 1.645 59.626 58.100 -0.199 0.000 1.149 15 Y CB -0.121 38.184 38.460 -0.259 0.000 0.976 15 Y HN -0.002 nan 8.280 nan 0.000 0.505 16 K N 0.318 120.658 120.400 -0.099 0.000 2.097 16 K HA -0.104 4.217 4.320 0.001 0.000 0.205 16 K C 2.146 178.741 176.600 -0.007 0.000 1.050 16 K CA 1.387 57.596 56.287 -0.130 0.000 0.938 16 K CB -0.574 31.882 32.500 -0.073 0.000 0.718 16 K HN 0.432 nan 8.250 nan 0.000 0.442 17 L N 0.941 122.228 121.223 0.107 0.000 2.056 17 L HA -0.176 4.165 4.340 0.001 0.000 0.207 17 L C 2.367 179.397 176.870 0.267 0.000 1.078 17 L CA 1.068 56.055 54.840 0.245 0.000 0.749 17 L CB -0.487 41.751 42.059 0.297 0.000 0.901 17 L HN 0.084 nan 8.230 nan 0.000 0.433 18 S N -0.507 115.283 115.700 0.151 0.000 2.353 18 S HA -0.324 4.147 4.470 0.001 0.000 0.222 18 S C 1.867 176.446 174.600 -0.035 0.000 1.035 18 S CA 1.444 59.691 58.200 0.078 0.000 1.025 18 S CB -0.483 62.559 63.200 -0.264 0.000 0.902 18 S HN 0.407 nan 8.310 nan 0.000 0.440 19 Q N 1.049 120.721 119.800 -0.213 0.000 2.197 19 Q HA -0.201 4.140 4.340 0.001 0.000 0.211 19 Q C 1.199 177.150 176.000 -0.082 0.000 0.993 19 Q CA 1.526 57.191 55.803 -0.230 0.000 0.883 19 Q CB -0.064 28.445 28.738 -0.382 0.000 0.916 19 Q HN 0.474 nan 8.270 nan 0.000 0.418 20 K N -1.929 118.475 120.400 0.006 0.000 2.358 20 K HA 0.184 4.504 4.320 0.001 0.000 0.197 20 K C 0.450 176.954 176.600 -0.161 0.000 1.025 20 K CA 0.455 56.751 56.287 0.015 0.000 1.104 20 K CB 1.048 33.682 32.500 0.225 0.000 0.855 20 K HN 0.340 nan 8.250 nan 0.000 0.531 21 G N 0.822 109.566 108.800 -0.095 0.000 2.132 21 G HA2 -0.272 3.689 3.960 0.001 0.000 0.228 21 G HA3 -0.272 3.689 3.960 0.001 0.000 0.228 21 G C -0.500 174.240 174.900 -0.267 0.000 1.000 21 G CA -0.179 44.812 45.100 -0.182 0.000 0.693 21 G HN 0.201 nan 8.290 nan 0.000 0.515 22 Y N 0.158 120.502 120.300 0.074 0.000 2.568 22 Y HA 0.744 5.295 4.550 0.002 0.000 0.327 22 Y C 0.973 176.901 175.900 0.047 0.000 1.163 22 Y CA -0.309 57.814 58.100 0.040 0.000 1.219 22 Y CB 1.472 39.954 38.460 0.038 0.000 1.308 22 Y HN 0.190 nan 8.280 nan 0.000 0.503 23 S N 0.613 116.373 115.700 0.100 0.000 2.592 23 S HA 0.093 4.564 4.470 0.001 0.000 0.271 23 S C -0.178 174.416 174.600 -0.009 0.000 1.326 23 S CA -0.517 57.575 58.200 -0.180 0.000 1.024 23 S CB 0.160 63.206 63.200 -0.255 0.000 0.921 23 S HN 0.722 nan 8.310 nan 0.000 0.527 24 W N 2.514 123.836 121.300 0.037 0.000 2.862 24 W HA 0.327 4.988 4.660 0.001 0.000 0.376 24 W C 1.440 177.974 176.519 0.025 0.000 1.028 24 W CA 0.084 57.472 57.345 0.071 0.000 1.757 24 W CB -0.988 28.557 29.460 0.143 0.000 1.128 24 W HN 0.675 nan 8.180 nan 0.000 0.566 25 S N 0.057 115.618 115.700 -0.232 0.000 2.453 25 S HA -0.208 4.263 4.470 0.001 0.000 0.231 25 S C 1.713 176.238 174.600 -0.125 0.000 1.005 25 S CA 0.789 58.892 58.200 -0.161 0.000 0.949 25 S CB -0.345 62.700 63.200 -0.259 0.000 0.774 25 S HN 0.234 nan 8.310 nan 0.000 0.510 26 Q N 0.346 119.996 119.800 -0.250 0.000 2.308 26 Q HA 0.093 4.434 4.340 0.001 0.000 0.209 26 Q C -0.375 175.428 176.000 -0.327 0.000 0.985 26 Q CA 0.764 56.357 55.803 -0.350 0.000 0.881 26 Q CB -0.475 27.942 28.738 -0.535 0.000 0.917 26 Q HN 0.630 nan 8.270 nan 0.000 0.443 27 F N 0.371 120.352 119.950 0.051 0.000 2.385 27 F HA 0.161 4.689 4.527 0.001 0.000 0.336 27 F C 1.180 177.011 175.800 0.052 0.000 1.100 27 F CA -0.800 57.231 58.000 0.052 0.000 1.116 27 F CB 1.238 40.288 39.000 0.083 0.000 1.166 27 F HN -0.144 nan 8.300 nan 0.000 0.511 28 S N 0.634 116.496 115.700 0.270 0.000 3.698 28 S HA -0.284 4.186 4.470 0.001 0.000 0.338 28 S C -0.260 174.395 174.600 0.092 0.000 1.089 28 S CA 0.849 59.139 58.200 0.150 0.000 0.991 28 S CB -1.703 61.582 63.200 0.141 0.000 0.909 28 S HN 0.798 nan 8.310 nan 0.000 0.485 29 D N 0.857 121.295 120.400 0.064 0.000 2.772 29 D HA 0.495 5.136 4.640 0.001 0.000 0.273 29 D C 0.050 176.353 176.300 0.005 0.000 1.233 29 D CA -0.275 53.736 54.000 0.017 0.000 0.984 29 D CB 0.321 41.106 40.800 -0.024 0.000 1.000 29 D HN 0.226 nan 8.370 nan 0.000 0.514 82 P HA -0.039 nan 4.420 nan 0.000 0.216 82 P C 1.451 178.741 177.300 -0.017 0.000 1.153 82 P CA 1.503 64.599 63.100 -0.005 0.000 0.848 82 P CB -0.159 31.542 31.700 0.002 0.000 0.787 83 M N -3.166 116.407 119.600 -0.045 0.000 2.493 83 M HA 0.536 5.017 4.480 0.001 0.000 0.244 83 M C 1.517 177.763 176.300 -0.090 0.000 1.182 83 M CA 0.158 55.405 55.300 -0.088 0.000 0.981 83 M CB 0.007 32.522 32.600 -0.142 0.000 1.551 83 M HN -0.241 nan 8.290 nan 0.000 0.476 84 A N 1.423 124.208 122.820 -0.058 0.000 1.902 84 A HA 0.096 4.416 4.320 0.001 0.000 0.217 84 A C 2.469 180.021 177.584 -0.053 0.000 1.181 84 A CA 1.924 53.927 52.037 -0.056 0.000 0.623 84 A CB -0.837 18.140 19.000 -0.038 0.000 0.818 84 A HN 0.687 nan 8.150 nan 0.000 0.443 85 A N -0.582 122.219 122.820 -0.032 0.000 1.933 85 A HA 0.008 4.329 4.320 0.001 0.000 0.218 85 A C 2.238 179.820 177.584 -0.003 0.000 1.175 85 A CA 1.815 53.842 52.037 -0.015 0.000 0.628 85 A CB -0.875 18.128 19.000 0.004 0.000 0.814 85 A HN 0.368 nan 8.150 nan 0.000 0.444 86 V N 0.299 120.203 119.914 -0.017 0.000 2.270 86 V HA -0.273 3.848 4.120 0.001 0.000 0.245 86 V C 2.451 178.493 176.094 -0.087 0.000 1.043 86 V CA 2.283 64.573 62.300 -0.017 0.000 1.014 86 V CB -0.711 30.979 31.823 -0.222 0.000 0.645 86 V HN 0.533 nan 8.190 nan 0.000 0.447 87 K N -0.474 119.831 120.400 -0.158 0.000 2.044 87 K HA -0.255 4.066 4.320 0.001 0.000 0.210 87 K C 2.321 178.834 176.600 -0.144 0.000 1.049 87 K CA 1.599 57.782 56.287 -0.174 0.000 0.927 87 K CB -0.285 32.122 32.500 -0.155 0.000 0.713 87 K HN 0.384 nan 8.250 nan 0.000 0.443 88 Q N 0.060 119.797 119.800 -0.105 0.000 2.079 88 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 88 Q C 2.225 178.186 176.000 -0.064 0.000 0.974 88 Q CA 1.517 57.256 55.803 -0.106 0.000 0.840 88 Q CB -0.387 28.311 28.738 -0.068 0.000 0.898 88 Q HN 0.333 nan 8.270 nan 0.000 0.430 89 A N 0.805 123.622 122.820 -0.006 0.000 1.883 89 A HA -0.203 4.117 4.320 0.001 0.000 0.217 89 A C 2.197 179.840 177.584 0.098 0.000 1.186 89 A CA 1.461 53.513 52.037 0.025 0.000 0.624 89 A CB -0.828 18.169 19.000 -0.005 0.000 0.822 89 A HN 0.318 nan 8.150 nan 0.000 0.444 90 L N -0.400 120.930 121.223 0.179 0.000 1.990 90 L HA -0.212 4.128 4.340 0.001 0.000 0.213 90 L C 2.636 179.557 176.870 0.085 0.000 1.072 90 L CA 2.261 57.153 54.840 0.086 0.000 0.755 90 L CB -0.587 41.328 42.059 -0.240 0.000 0.889 90 L HN 0.380 nan 8.230 nan 0.000 0.432 91 R N -0.588 119.866 120.500 -0.076 0.000 2.112 91 R HA -0.229 4.112 4.340 0.001 0.000 0.242 91 R C 2.155 178.411 176.300 -0.072 0.000 1.137 91 R CA 2.126 58.038 56.100 -0.314 0.000 0.944 91 R CB -0.502 29.325 30.300 -0.789 0.000 0.857 91 R HN 0.518 nan 8.270 nan 0.000 0.435 92 E N 0.063 120.249 120.200 -0.023 0.000 2.038 92 E HA -0.221 4.129 4.350 0.001 0.000 0.195 92 E C 2.133 178.838 176.600 0.174 0.000 1.000 92 E CA 1.242 57.688 56.400 0.078 0.000 0.803 92 E CB -0.232 29.508 29.700 0.066 0.000 0.750 92 E HN 0.419 nan 8.360 nan 0.000 0.448 93 A N 1.218 124.155 122.820 0.196 0.000 1.948 93 A HA -0.165 4.156 4.320 0.001 0.000 0.220 93 A C 2.423 180.213 177.584 0.344 0.000 1.177 93 A CA 1.924 54.124 52.037 0.272 0.000 0.636 93 A CB -1.165 17.869 19.000 0.057 0.000 0.815 93 A HN 0.380 nan 8.150 nan 0.000 0.449 94 G N -0.785 108.239 108.800 0.372 0.000 2.403 94 G HA2 -0.159 3.802 3.960 0.001 0.000 0.216 94 G HA3 -0.159 3.802 3.960 0.001 0.000 0.216 94 G C 1.173 176.362 174.900 0.483 0.000 1.154 94 G CA 1.101 46.518 45.100 0.527 0.000 0.784 94 G HN 0.442 nan 8.290 nan 0.000 0.538 95 D N 0.339 120.950 120.400 0.353 0.000 2.097 95 D HA -0.062 4.579 4.640 0.001 0.000 0.197 95 D C 2.306 178.757 176.300 0.251 0.000 0.984 95 D CA 1.067 55.236 54.000 0.283 0.000 0.826 95 D CB -0.146 40.793 40.800 0.231 0.000 0.973 95 D HN 0.343 nan 8.370 nan 0.000 0.460 96 E N -0.211 120.139 120.200 0.250 0.000 2.077 96 E HA -0.163 4.188 4.350 0.001 0.000 0.193 96 E C 1.893 178.622 176.600 0.215 0.000 0.989 96 E CA 0.643 57.161 56.400 0.198 0.000 0.800 96 E CB -0.369 29.450 29.700 0.197 0.000 0.746 96 E HN 0.250 nan 8.360 nan 0.000 0.452 97 F N 1.451 121.526 119.950 0.207 0.000 2.069 97 F HA -0.169 4.359 4.527 0.001 0.000 0.298 97 F C 1.907 177.828 175.800 0.202 0.000 1.113 97 F CA 2.050 60.197 58.000 0.244 0.000 1.214 97 F CB -0.194 39.019 39.000 0.355 0.000 0.978 97 F HN 0.027 nan 8.300 nan 0.000 0.474 98 E N 0.412 120.840 120.200 0.379 0.000 2.204 98 E HA -0.195 4.156 4.350 0.001 0.000 0.195 98 E C 2.353 178.977 176.600 0.041 0.000 0.990 98 E CA 0.960 57.487 56.400 0.212 0.000 0.821 98 E CB -0.267 29.619 29.700 0.311 0.000 0.750 98 E HN 0.498 nan 8.360 nan 0.000 0.477 99 L N 0.421 121.657 121.223 0.022 0.000 2.093 99 L HA -0.144 4.197 4.340 0.001 0.000 0.208 99 L C 2.574 179.365 176.870 -0.131 0.000 1.085 99 L CA 1.141 55.966 54.840 -0.026 0.000 0.755 99 L CB -0.048 42.008 42.059 -0.005 0.000 0.904 99 L HN 0.044 nan 8.230 nan 0.000 0.435 100 R N -1.418 118.921 120.500 -0.269 0.000 2.246 100 R HA -0.048 4.293 4.340 0.001 0.000 0.199 100 R C -0.694 175.108 176.300 -0.830 0.000 0.984 100 R CA 0.340 56.119 56.100 -0.534 0.000 1.015 100 R CB 0.374 30.287 30.300 -0.646 0.000 0.930 100 R HN 0.176 nan 8.270 nan 0.000 0.475 101 Y N -0.506 119.593 120.300 -0.335 0.000 2.373 101 Y HA 0.337 4.888 4.550 0.002 0.000 0.327 101 Y C 0.490 176.237 175.900 -0.254 0.000 1.036 101 Y CA -1.061 56.822 58.100 -0.362 0.000 1.265 101 Y CB 1.064 39.148 38.460 -0.626 0.000 1.108 101 Y HN -0.212 nan 8.280 nan 0.000 0.471 102 R N 2.252 122.741 120.500 -0.018 0.000 2.072 102 R HA 0.069 4.410 4.340 0.001 0.000 0.221 102 R C 0.510 176.814 176.300 0.007 0.000 1.166 102 R CA 0.762 56.864 56.100 0.003 0.000 0.917 102 R CB 0.128 30.433 30.300 0.009 0.000 0.815 102 R HN 0.742 nan 8.270 nan 0.000 0.444 103 R N 0.628 121.128 120.500 0.001 0.000 3.266 103 R HA 0.270 4.610 4.340 0.001 0.000 0.224 103 R C 0.204 176.467 176.300 -0.063 0.000 1.525 103 R CA 0.282 56.383 56.100 0.003 0.000 1.364 103 R CB 0.757 31.070 30.300 0.021 0.000 1.276 103 R HN 0.207 nan 8.270 nan 0.000 0.660 104 A N 1.595 124.305 122.820 -0.183 0.000 2.303 104 A HA 0.230 4.551 4.320 0.001 0.000 0.217 104 A C 0.236 177.531 177.584 -0.481 0.000 1.205 104 A CA -0.112 51.672 52.037 -0.422 0.000 0.875 104 A CB 0.125 18.714 19.000 -0.684 0.000 0.910 104 A HN 0.564 nan 8.150 nan 0.000 0.501 105 F N -0.400 119.636 119.950 0.144 0.000 2.791 105 F HA 0.199 4.727 4.527 0.002 0.000 0.316 105 F C 1.721 177.617 175.800 0.161 0.000 1.134 105 F CA -0.365 57.743 58.000 0.181 0.000 1.222 105 F CB -0.301 38.923 39.000 0.372 0.000 1.034 105 F HN 0.055 nan 8.300 nan 0.000 0.516 106 S N 0.326 116.157 115.700 0.218 0.000 2.353 106 S HA -0.239 4.232 4.470 0.001 0.000 0.222 106 S C 1.431 176.111 174.600 0.134 0.000 1.035 106 S CA 2.205 60.494 58.200 0.149 0.000 1.025 106 S CB -0.354 62.894 63.200 0.080 0.000 0.902 106 S HN 0.411 nan 8.310 nan 0.000 0.440 107 D N 1.661 122.126 120.400 0.108 0.000 2.078 107 D HA -0.055 4.586 4.640 0.001 0.000 0.193 107 D C 1.847 178.206 176.300 0.098 0.000 0.990 107 D CA 0.539 54.585 54.000 0.076 0.000 0.827 107 D CB -0.516 40.308 40.800 0.040 0.000 0.975 107 D HN 0.070 nan 8.370 nan 0.000 0.451 108 L N 0.892 122.190 121.223 0.124 0.000 2.013 108 L HA -0.175 4.166 4.340 0.001 0.000 0.212 108 L C 2.568 179.593 176.870 0.257 0.000 1.073 108 L CA 2.068 56.963 54.840 0.091 0.000 0.753 108 L CB -1.424 40.596 42.059 -0.064 0.000 0.890 108 L HN 0.291 nan 8.230 nan 0.000 0.432 109 T N -4.911 109.869 114.554 0.376 0.000 2.746 109 T HA -0.156 4.195 4.350 0.001 0.000 0.267 109 T C 2.025 176.838 174.700 0.188 0.000 1.039 109 T CA 1.432 63.716 62.100 0.308 0.000 1.142 109 T CB -0.773 68.226 68.868 0.218 0.000 0.866 109 T HN 0.232 nan 8.240 nan 0.000 0.444 110 S N 1.756 117.537 115.700 0.134 0.000 2.387 110 S HA -0.183 4.287 4.470 0.001 0.000 0.230 110 S C 2.276 176.940 174.600 0.108 0.000 1.035 110 S CA 1.347 59.595 58.200 0.079 0.000 1.014 110 S CB -0.475 62.757 63.200 0.053 0.000 0.836 110 S HN 0.610 nan 8.310 nan 0.000 0.466 111 Q N 0.315 120.181 119.800 0.109 0.000 2.020 111 Q HA -0.039 4.302 4.340 0.001 0.000 0.202 111 Q C 2.295 178.375 176.000 0.134 0.000 0.982 111 Q CA 1.013 56.873 55.803 0.094 0.000 0.838 111 Q CB -0.299 28.467 28.738 0.047 0.000 0.899 111 Q HN 0.440 nan 8.270 nan 0.000 0.423 112 L N -0.118 121.208 121.223 0.171 0.000 1.988 112 L HA -0.171 4.170 4.340 0.001 0.000 0.207 112 L C 0.656 177.683 176.870 0.262 0.000 1.071 112 L CA 1.443 56.404 54.840 0.202 0.000 0.744 112 L CB -0.300 41.920 42.059 0.267 0.000 0.893 112 L HN 0.581 nan 8.230 nan 0.000 0.433 113 H N 0.550 119.687 119.070 0.112 0.000 2.748 113 H HA -0.147 4.411 4.556 0.002 0.000 0.322 113 H C -0.210 175.175 175.328 0.095 0.000 1.208 113 H CA -0.039 56.061 56.048 0.087 0.000 1.151 113 H CB -2.157 27.646 29.762 0.070 0.000 1.505 113 H HN 0.328 nan 8.280 nan 0.000 0.429 114 I N 0.075 120.807 120.570 0.270 0.000 2.880 114 I HA 0.359 4.530 4.170 0.001 0.000 0.296 114 I C 1.172 177.382 176.117 0.155 0.000 1.220 114 I CA 1.022 62.446 61.300 0.207 0.000 1.435 114 I CB 0.568 38.669 38.000 0.169 0.000 1.339 114 I HN 0.552 nan 8.210 nan 0.000 0.583 115 T N 0.907 115.523 114.554 0.104 0.000 2.792 115 T HA 0.558 4.909 4.350 0.001 0.000 0.303 115 T C -2.486 172.244 174.700 0.050 0.000 1.310 115 T CA -1.510 60.624 62.100 0.058 0.000 1.007 115 T CB 1.617 70.497 68.868 0.020 0.000 1.335 115 T HN 0.345 nan 8.240 nan 0.000 0.504 116 P HA 0.171 nan 4.420 nan 0.000 0.239 116 P C 1.262 178.590 177.300 0.047 0.000 1.184 116 P CA 0.597 63.704 63.100 0.012 0.000 0.760 116 P CB -0.357 31.337 31.700 -0.010 0.000 0.884 117 G N -1.639 107.196 108.800 0.059 0.000 2.921 117 G HA2 -0.016 3.945 3.960 0.001 0.000 0.213 117 G HA3 -0.016 3.945 3.960 0.001 0.000 0.213 117 G C 0.450 175.417 174.900 0.113 0.000 1.143 117 G CA 0.124 45.266 45.100 0.069 0.000 0.764 117 G HN 0.154 nan 8.290 nan 0.000 0.542 118 T N 1.759 116.411 114.554 0.163 0.000 2.928 118 T HA 0.477 4.827 4.350 0.001 0.000 0.305 118 T C 0.434 175.340 174.700 0.343 0.000 1.035 118 T CA 0.401 62.641 62.100 0.233 0.000 1.145 118 T CB 1.331 70.397 68.868 0.329 0.000 0.963 118 T HN 0.338 nan 8.240 nan 0.000 0.545 119 A N 2.405 125.328 122.820 0.172 0.000 2.299 119 A HA 0.543 4.864 4.320 0.001 0.000 0.332 119 A C 0.809 178.239 177.584 -0.257 0.000 1.131 119 A CA -0.814 51.301 52.037 0.130 0.000 0.844 119 A CB 0.300 19.354 19.000 0.090 0.000 1.251 119 A HN 0.902 nan 8.150 nan 0.000 0.486 120 Y N 0.412 120.403 120.300 -0.516 0.000 2.139 120 Y HA -0.338 4.212 4.550 0.001 0.000 0.282 120 Y C 2.237 177.903 175.900 -0.390 0.000 1.179 120 Y CA 2.982 60.541 58.100 -0.902 0.000 1.161 120 Y CB -0.300 37.847 38.460 -0.522 0.000 0.970 120 Y HN 0.786 nan 8.280 nan 0.000 0.511 121 Q N -0.171 119.446 119.800 -0.306 0.000 2.135 121 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 121 Q C 2.447 178.301 176.000 -0.244 0.000 0.981 121 Q CA 2.296 57.950 55.803 -0.248 0.000 0.856 121 Q CB -0.495 28.199 28.738 -0.073 0.000 0.902 121 Q HN 0.508 nan 8.270 nan 0.000 0.425 122 S N -0.060 115.525 115.700 -0.191 0.000 2.402 122 S HA -0.099 4.372 4.470 0.001 0.000 0.229 122 S C 1.545 176.062 174.600 -0.137 0.000 1.021 122 S CA 0.842 58.970 58.200 -0.120 0.000 0.974 122 S CB -0.426 62.748 63.200 -0.042 0.000 0.800 122 S HN 0.441 nan 8.310 nan 0.000 0.484 123 F N 2.739 122.449 119.950 -0.399 0.000 2.051 123 F HA -0.146 4.381 4.527 0.001 0.000 0.296 123 F C 2.453 178.069 175.800 -0.306 0.000 1.122 123 F CA 2.010 59.810 58.000 -0.334 0.000 1.201 123 F CB -0.602 38.073 39.000 -0.541 0.000 0.978 123 F HN 0.214 nan 8.300 nan 0.000 0.472 124 E N -0.137 119.763 120.200 -0.499 0.000 2.070 124 E HA -0.327 4.024 4.350 0.001 0.000 0.197 124 E C 2.270 178.726 176.600 -0.240 0.000 1.004 124 E CA 1.896 58.092 56.400 -0.340 0.000 0.805 124 E CB -0.377 29.102 29.700 -0.369 0.000 0.744 124 E HN 0.653 nan 8.360 nan 0.000 0.451 125 Q N -0.230 119.430 119.800 -0.232 0.000 2.061 125 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 125 Q C 2.375 178.254 176.000 -0.202 0.000 0.984 125 Q CA 1.890 57.590 55.803 -0.172 0.000 0.846 125 Q CB 0.067 28.727 28.738 -0.130 0.000 0.902 125 Q HN 0.275 nan 8.270 nan 0.000 0.421 126 V N 0.017 119.786 119.914 -0.242 0.000 2.453 126 V HA -0.189 3.931 4.120 0.001 0.000 0.247 126 V C 2.252 178.088 176.094 -0.431 0.000 1.048 126 V CA 1.154 63.292 62.300 -0.269 0.000 1.049 126 V CB -0.328 31.389 31.823 -0.175 0.000 0.672 126 V HN 0.176 nan 8.190 nan 0.000 0.457 127 V N 0.730 120.292 119.914 -0.587 0.000 2.469 127 V HA -0.253 3.867 4.120 0.001 0.000 0.251 127 V C 2.301 178.197 176.094 -0.330 0.000 1.064 127 V CA 1.961 63.868 62.300 -0.656 0.000 1.066 127 V CB -0.967 30.242 31.823 -1.023 0.000 0.667 127 V HN 0.563 nan 8.190 nan 0.000 0.461 128 N N 0.204 118.802 118.700 -0.170 0.000 2.348 128 N HA -0.194 4.547 4.740 0.001 0.000 0.185 128 N C 1.772 177.224 175.510 -0.098 0.000 1.019 128 N CA 1.153 54.188 53.050 -0.025 0.000 0.880 128 N CB -0.287 38.148 38.487 -0.086 0.000 0.965 128 N HN 0.560 nan 8.380 nan 0.000 0.437 129 E N -0.074 120.003 120.200 -0.205 0.000 2.160 129 E HA -0.098 4.252 4.350 0.001 0.000 0.195 129 E C 1.470 177.896 176.600 -0.291 0.000 0.991 129 E CA 0.501 56.769 56.400 -0.219 0.000 0.810 129 E CB -0.083 29.478 29.700 -0.232 0.000 0.742 129 E HN 0.138 nan 8.360 nan 0.000 0.466 130 L N -0.855 120.087 121.223 -0.468 0.000 2.201 130 L HA -0.076 4.265 4.340 0.001 0.000 0.212 130 L C 0.900 177.304 176.870 -0.776 0.000 1.105 130 L CA 1.440 55.856 54.840 -0.706 0.000 0.775 130 L CB -0.349 41.042 42.059 -1.113 0.000 0.913 130 L HN 0.155 nan 8.230 nan 0.000 0.440 131 F N -1.705 118.137 119.950 -0.180 0.000 2.684 131 F HA 0.253 4.780 4.527 0.001 0.000 0.298 131 F C 1.939 177.642 175.800 -0.161 0.000 1.120 131 F CA -0.286 57.603 58.000 -0.184 0.000 1.332 131 F CB -0.572 38.305 39.000 -0.204 0.000 0.986 131 F HN -0.111 nan 8.300 nan 0.000 0.524 132 R N 0.343 120.812 120.500 -0.050 0.000 2.200 132 R HA -0.129 4.211 4.340 0.001 0.000 0.234 132 R C 0.238 176.514 176.300 -0.040 0.000 1.127 132 R CA 1.316 57.384 56.100 -0.053 0.000 0.989 132 R CB -0.089 30.166 30.300 -0.075 0.000 0.869 132 R HN 0.208 nan 8.270 nan 0.000 0.459 133 D N -0.672 119.705 120.400 -0.038 0.000 2.593 133 D HA 0.207 4.848 4.640 0.001 0.000 0.241 133 D C 0.287 176.568 176.300 -0.032 0.000 1.257 133 D CA 0.455 54.436 54.000 -0.031 0.000 0.828 133 D CB 0.817 41.599 40.800 -0.031 0.000 1.049 133 D HN 0.307 nan 8.370 nan 0.000 0.490 134 G N 0.047 108.830 108.800 -0.028 0.000 2.781 134 G HA2 -0.209 3.752 3.960 0.001 0.000 0.683 134 G HA3 -0.209 3.752 3.960 0.001 0.000 0.683 134 G C -0.253 174.572 174.900 -0.125 0.000 1.390 134 G CA -0.812 44.241 45.100 -0.079 0.000 0.850 134 G HN 0.104 nan 8.290 nan 0.000 0.557 135 V N 1.956 121.625 119.914 -0.409 0.000 2.686 135 V HA 0.543 4.664 4.120 0.001 0.000 0.295 135 V C 0.595 176.042 176.094 -1.080 0.000 1.055 135 V CA -0.162 61.641 62.300 -0.827 0.000 1.050 135 V CB 1.470 32.439 31.823 -1.423 0.000 0.984 135 V HN 0.861 nan 8.190 nan 0.000 0.482 136 N N 1.403 119.575 118.700 -0.880 0.000 2.647 136 N HA 0.394 5.135 4.740 0.001 0.000 0.266 136 N C 0.051 175.317 175.510 -0.408 0.000 1.373 136 N CA -0.709 52.017 53.050 -0.540 0.000 0.807 136 N CB 1.601 40.044 38.487 -0.073 0.000 1.513 136 N HN 0.601 nan 8.380 nan 0.000 0.505 137 W N 0.225 121.620 121.300 0.158 0.000 2.443 137 W HA 0.109 4.770 4.660 0.002 0.000 0.296 137 W C 2.111 178.840 176.519 0.350 0.000 1.202 137 W CA 0.680 58.248 57.345 0.372 0.000 1.312 137 W CB -0.284 29.548 29.460 0.621 0.000 1.120 137 W HN 0.741 nan 8.180 nan 0.000 0.536 138 G N 0.901 110.051 108.800 0.582 0.000 2.469 138 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 138 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 138 G C 1.427 176.474 174.900 0.245 0.000 1.150 138 G CA 1.158 46.519 45.100 0.434 0.000 0.763 138 G HN 0.200 nan 8.290 nan 0.000 0.561 139 R N -0.310 120.267 120.500 0.128 0.000 2.148 139 R HA 0.224 4.565 4.340 0.001 0.000 0.223 139 R C 2.494 178.871 176.300 0.130 0.000 1.088 139 R CA 0.483 56.575 56.100 -0.014 0.000 0.985 139 R CB -0.255 29.932 30.300 -0.188 0.000 0.880 139 R HN 0.385 nan 8.270 nan 0.000 0.451 140 I N -0.070 120.648 120.570 0.247 0.000 2.315 140 I HA -0.222 3.948 4.170 0.001 0.000 0.248 140 I C 1.870 178.234 176.117 0.412 0.000 1.117 140 I CA 0.945 62.452 61.300 0.345 0.000 1.404 140 I CB -0.023 38.144 38.000 0.277 0.000 1.071 140 I HN -0.028 nan 8.210 nan 0.000 0.419 141 V N 0.842 120.922 119.914 0.278 0.000 2.427 141 V HA -0.239 3.882 4.120 0.001 0.000 0.248 141 V C 2.675 178.701 176.094 -0.115 0.000 1.051 141 V CA 1.821 64.206 62.300 0.142 0.000 1.048 141 V CB -0.877 31.015 31.823 0.115 0.000 0.666 141 V HN 0.477 nan 8.190 nan 0.000 0.456 142 A N -0.170 122.478 122.820 -0.287 0.000 1.933 142 A HA -0.243 4.078 4.320 0.001 0.000 0.218 142 A C 2.089 179.595 177.584 -0.130 0.000 1.175 142 A CA 1.975 53.747 52.037 -0.442 0.000 0.628 142 A CB -0.696 18.171 19.000 -0.222 0.000 0.814 142 A HN 0.564 nan 8.150 nan 0.000 0.444 143 F N 0.003 119.837 119.950 -0.192 0.000 2.069 143 F HA -0.175 4.352 4.527 0.001 0.000 0.298 143 F C 1.842 177.507 175.800 -0.224 0.000 1.113 143 F CA 1.755 59.630 58.000 -0.208 0.000 1.214 143 F CB -0.614 38.340 39.000 -0.077 0.000 0.978 143 F HN 0.199 nan 8.300 nan 0.000 0.474 144 F N 0.836 120.510 119.950 -0.460 0.000 2.134 144 F HA -0.201 4.327 4.527 0.002 0.000 0.299 144 F C 2.699 178.219 175.800 -0.466 0.000 1.097 144 F CA 1.735 59.273 58.000 -0.770 0.000 1.264 144 F CB -1.224 37.019 39.000 -1.263 0.000 1.001 144 F HN -0.056 nan 8.300 nan 0.000 0.479 145 S N 0.207 115.912 115.700 0.008 0.000 2.370 145 S HA -0.238 4.233 4.470 0.001 0.000 0.226 145 S C 1.844 176.580 174.600 0.227 0.000 1.033 145 S CA 1.328 59.755 58.200 0.378 0.000 1.011 145 S CB -0.941 62.634 63.200 0.626 0.000 0.852 145 S HN 0.376 nan 8.310 nan 0.000 0.457 146 F N 2.901 122.635 119.950 -0.362 0.000 2.126 146 F HA -0.060 4.467 4.527 0.001 0.000 0.299 146 F C 2.308 177.941 175.800 -0.279 0.000 1.096 146 F CA 1.240 58.802 58.000 -0.730 0.000 1.255 146 F CB -1.104 37.241 39.000 -1.093 0.000 0.997 146 F HN 0.210 nan 8.300 nan 0.000 0.479 147 G N -0.529 108.060 108.800 -0.350 0.000 2.418 147 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 147 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 147 G C 1.958 176.798 174.900 -0.099 0.000 1.158 147 G CA 0.680 45.615 45.100 -0.275 0.000 0.771 147 G HN 0.647 nan 8.290 nan 0.000 0.545 148 G N 1.132 109.995 108.800 0.104 0.000 2.440 148 G HA2 0.020 3.981 3.960 0.001 0.000 0.218 148 G HA3 0.020 3.981 3.960 0.001 0.000 0.218 148 G C 2.044 176.993 174.900 0.082 0.000 1.154 148 G CA 1.540 46.764 45.100 0.206 0.000 0.767 148 G HN 0.649 nan 8.290 nan 0.000 0.552 149 A N 0.028 122.885 122.820 0.062 0.000 1.969 149 A HA 0.135 4.455 4.320 0.001 0.000 0.218 149 A C 2.322 179.856 177.584 -0.084 0.000 1.169 149 A CA 1.219 53.283 52.037 0.045 0.000 0.635 149 A CB -0.283 18.824 19.000 0.179 0.000 0.810 149 A HN 0.299 nan 8.150 nan 0.000 0.445 150 L N -0.551 120.531 121.223 -0.236 0.000 2.056 150 L HA -0.133 4.208 4.340 0.001 0.000 0.207 150 L C 2.656 179.449 176.870 -0.129 0.000 1.078 150 L CA 1.377 56.089 54.840 -0.213 0.000 0.749 150 L CB -1.280 40.609 42.059 -0.283 0.000 0.901 150 L HN 0.508 nan 8.230 nan 0.000 0.433 151 C N -1.743 117.496 119.300 -0.102 0.000 2.425 151 C HA -0.130 4.331 4.460 0.001 0.000 0.277 151 C C 2.796 177.681 174.990 -0.176 0.000 1.280 151 C CA 0.561 59.521 59.018 -0.097 0.000 1.744 151 C CB -0.729 27.006 27.740 -0.009 0.000 1.989 151 C HN 0.367 nan 8.230 nan 0.000 0.491 152 V N 0.879 120.688 119.914 -0.176 0.000 2.295 152 V HA -0.264 3.857 4.120 0.001 0.000 0.246 152 V C 2.502 178.451 176.094 -0.242 0.000 1.049 152 V CA 2.410 64.525 62.300 -0.308 0.000 1.024 152 V CB -0.783 30.951 31.823 -0.148 0.000 0.648 152 V HN 0.644 nan 8.190 nan 0.000 0.447 153 E N 0.122 120.250 120.200 -0.120 0.000 2.110 153 E HA -0.205 4.146 4.350 0.001 0.000 0.193 153 E C 2.261 178.814 176.600 -0.078 0.000 0.988 153 E CA 1.592 57.951 56.400 -0.069 0.000 0.804 153 E CB -0.087 29.594 29.700 -0.030 0.000 0.745 153 E HN 0.628 nan 8.360 nan 0.000 0.458 154 S N 0.073 115.712 115.700 -0.102 0.000 2.356 154 S HA -0.145 4.325 4.470 0.001 0.000 0.223 154 S C 2.051 176.584 174.600 -0.113 0.000 1.032 154 S CA 1.270 59.413 58.200 -0.095 0.000 1.005 154 S CB -0.230 62.901 63.200 -0.116 0.000 0.867 154 S HN 0.169 nan 8.310 nan 0.000 0.449 155 V N 2.633 122.437 119.914 -0.183 0.000 2.407 155 V HA -0.166 3.955 4.120 0.001 0.000 0.248 155 V C 1.955 177.994 176.094 -0.091 0.000 1.055 155 V CA 1.713 63.903 62.300 -0.182 0.000 1.049 155 V CB -0.722 30.881 31.823 -0.366 0.000 0.662 155 V HN 0.377 nan 8.190 nan 0.000 0.455 156 D N 0.199 120.546 120.400 -0.088 0.000 2.218 156 D HA -0.123 4.518 4.640 0.001 0.000 0.204 156 D C 1.911 178.217 176.300 0.010 0.000 0.976 156 D CA 1.043 55.052 54.000 0.015 0.000 0.853 156 D CB -0.143 40.679 40.800 0.036 0.000 0.939 156 D HN 0.443 nan 8.370 nan 0.000 0.481 157 K N 0.606 120.999 120.400 -0.012 0.000 2.437 157 K HA 0.030 4.351 4.320 0.001 0.000 0.198 157 K C -0.158 176.438 176.600 -0.007 0.000 1.024 157 K CA -0.083 56.204 56.287 -0.001 0.000 1.148 157 K CB 0.660 33.163 32.500 0.005 0.000 0.860 157 K HN -0.180 nan 8.250 nan 0.000 0.515 158 E N 0.085 120.276 120.200 -0.016 0.000 2.320 158 E HA -0.222 4.129 4.350 0.001 0.000 0.234 158 E C -0.440 176.141 176.600 -0.033 0.000 1.183 158 E CA 1.003 57.391 56.400 -0.021 0.000 0.713 158 E CB -1.428 28.265 29.700 -0.011 0.000 1.226 158 E HN 0.425 nan 8.360 nan 0.000 0.382 159 M N 0.198 119.769 119.600 -0.049 0.000 3.189 159 M HA 0.043 4.524 4.480 0.001 0.000 0.365 159 M C 1.554 177.797 176.300 -0.095 0.000 1.447 159 M CA -0.288 54.976 55.300 -0.060 0.000 0.739 159 M CB 0.751 33.323 32.600 -0.046 0.000 1.411 159 M HN -0.030 nan 8.290 nan 0.000 0.494 160 Q N 0.057 119.796 119.800 -0.102 0.000 2.297 160 Q HA -0.100 4.241 4.340 0.001 0.000 0.208 160 Q C 1.636 177.539 176.000 -0.163 0.000 0.981 160 Q CA 1.856 57.576 55.803 -0.138 0.000 0.876 160 Q CB -1.211 27.450 28.738 -0.128 0.000 0.921 160 Q HN 0.617 nan 8.270 nan 0.000 0.446 161 V N -0.501 119.331 119.914 -0.136 0.000 2.324 161 V HA -0.264 3.856 4.120 0.001 0.000 0.250 161 V C 2.527 178.510 176.094 -0.184 0.000 1.060 161 V CA 1.616 63.828 62.300 -0.146 0.000 1.042 161 V CB -1.235 30.521 31.823 -0.112 0.000 0.650 161 V HN 0.225 nan 8.190 nan 0.000 0.450 162 L N -0.034 121.078 121.223 -0.185 0.000 2.261 162 L HA -0.141 4.199 4.340 0.001 0.000 0.216 162 L C 2.640 179.348 176.870 -0.269 0.000 1.114 162 L CA 1.176 55.871 54.840 -0.241 0.000 0.777 162 L CB -0.802 41.140 42.059 -0.195 0.000 0.910 162 L HN 0.284 nan 8.230 nan 0.000 0.440 163 V N 0.012 119.779 119.914 -0.245 0.000 2.332 163 V HA -0.282 3.838 4.120 0.001 0.000 0.248 163 V C 2.554 178.540 176.094 -0.179 0.000 1.055 163 V CA 2.217 64.373 62.300 -0.240 0.000 1.038 163 V CB -0.544 31.053 31.823 -0.377 0.000 0.651 163 V HN 0.630 nan 8.190 nan 0.000 0.450 164 S N -0.150 115.413 115.700 -0.227 0.000 2.461 164 S HA -0.135 4.336 4.470 0.001 0.000 0.228 164 S C 1.966 176.489 174.600 -0.129 0.000 1.005 164 S CA 0.954 59.127 58.200 -0.046 0.000 0.942 164 S CB -0.345 62.815 63.200 -0.066 0.000 0.776 164 S HN 0.589 nan 8.310 nan 0.000 0.514 165 R N 1.369 121.684 120.500 -0.309 0.000 2.066 165 R HA 0.117 4.458 4.340 0.001 0.000 0.232 165 R C 2.141 177.960 176.300 -0.802 0.000 1.131 165 R CA 1.404 57.152 56.100 -0.588 0.000 0.955 165 R CB -0.469 29.413 30.300 -0.697 0.000 0.851 165 R HN 0.425 nan 8.270 nan 0.000 0.432 166 I N 0.990 121.194 120.570 -0.609 0.000 2.264 166 I HA -0.290 3.881 4.170 0.001 0.000 0.248 166 I C 2.526 178.551 176.117 -0.153 0.000 1.111 166 I CA 1.391 62.452 61.300 -0.399 0.000 1.382 166 I CB -0.378 37.492 38.000 -0.217 0.000 1.060 166 I HN 0.336 nan 8.210 nan 0.000 0.418 167 A N -0.189 122.624 122.820 -0.013 0.000 1.902 167 A HA -0.189 4.132 4.320 0.001 0.000 0.217 167 A C 2.490 180.105 177.584 0.052 0.000 1.181 167 A CA 2.121 54.195 52.037 0.063 0.000 0.623 167 A CB -0.667 18.432 19.000 0.166 0.000 0.818 167 A HN 0.370 nan 8.150 nan 0.000 0.443 168 S N -1.307 114.393 115.700 0.001 0.000 2.356 168 S HA -0.170 4.301 4.470 0.001 0.000 0.223 168 S C 1.646 176.357 174.600 0.185 0.000 1.032 168 S CA 1.286 59.515 58.200 0.048 0.000 1.005 168 S CB -0.449 62.737 63.200 -0.024 0.000 0.867 168 S HN 0.762 nan 8.310 nan 0.000 0.449 169 W N 1.699 122.954 121.300 -0.074 0.000 2.318 169 W HA -0.026 4.635 4.660 0.001 0.000 0.313 169 W C 2.386 179.006 176.519 0.168 0.000 1.221 169 W CA 0.556 57.874 57.345 -0.045 0.000 1.266 169 W CB -1.285 27.883 29.460 -0.488 0.000 1.150 169 W HN 0.325 nan 8.180 nan 0.000 0.496 170 M N -0.456 119.334 119.600 0.317 0.000 2.117 170 M HA -0.160 4.320 4.480 0.001 0.000 0.262 170 M C 2.319 178.905 176.300 0.477 0.000 1.065 170 M CA 2.123 57.705 55.300 0.470 0.000 1.114 170 M CB -0.700 31.987 32.600 0.144 0.000 1.361 170 M HN -0.041 nan 8.290 nan 0.000 0.408 171 A N -0.388 122.607 122.820 0.291 0.000 1.902 171 A HA -0.146 4.175 4.320 0.001 0.000 0.217 171 A C 2.129 179.835 177.584 0.204 0.000 1.181 171 A CA 2.173 54.346 52.037 0.227 0.000 0.623 171 A CB -1.129 17.955 19.000 0.141 0.000 0.818 171 A HN 0.453 nan 8.150 nan 0.000 0.443 172 T N -1.493 113.175 114.554 0.190 0.000 2.622 172 T HA -0.205 4.145 4.350 0.001 0.000 0.266 172 T C 1.832 176.646 174.700 0.190 0.000 1.047 172 T CA 1.845 64.000 62.100 0.092 0.000 1.159 172 T CB -0.496 68.301 68.868 -0.119 0.000 0.863 172 T HN 0.545 nan 8.240 nan 0.000 0.422 173 Y N 1.559 122.055 120.300 0.327 0.000 2.181 173 Y HA -0.097 4.454 4.550 0.001 0.000 0.288 173 Y C 2.151 178.078 175.900 0.045 0.000 1.146 173 Y CA 0.865 59.163 58.100 0.331 0.000 1.164 173 Y CB -0.536 38.270 38.460 0.576 0.000 0.982 173 Y HN 0.119 nan 8.280 nan 0.000 0.515 174 L N 0.734 122.123 121.223 0.277 0.000 2.046 174 L HA -0.222 4.119 4.340 0.001 0.000 0.208 174 L C 1.897 178.768 176.870 0.002 0.000 1.077 174 L CA 1.976 56.857 54.840 0.069 0.000 0.747 174 L CB -1.023 41.167 42.059 0.219 0.000 0.896 174 L HN 0.191 nan 8.230 nan 0.000 0.432 175 N N -0.002 118.717 118.700 0.030 0.000 2.142 175 N HA -0.153 4.588 4.740 0.001 0.000 0.186 175 N C 1.405 176.838 175.510 -0.129 0.000 1.023 175 N CA 1.597 54.635 53.050 -0.021 0.000 0.852 175 N CB -0.291 38.200 38.487 0.007 0.000 0.998 175 N HN 0.455 nan 8.380 nan 0.000 0.424 176 D N 0.044 120.300 120.400 -0.240 0.000 2.085 176 D HA -0.073 4.568 4.640 0.001 0.000 0.199 176 D C 1.659 177.645 176.300 -0.523 0.000 0.981 176 D CA 1.256 54.995 54.000 -0.435 0.000 0.834 176 D CB -0.467 39.960 40.800 -0.622 0.000 0.992 176 D HN 0.436 nan 8.370 nan 0.000 0.457 177 H N -1.004 117.805 119.070 -0.434 0.000 2.595 177 H HA 0.170 4.726 4.556 0.001 0.000 0.265 177 H C 1.461 176.515 175.328 -0.457 0.000 0.953 177 H CA 0.222 55.966 56.048 -0.507 0.000 1.197 177 H CB 0.796 30.050 29.762 -0.846 0.000 1.438 177 H HN 0.050 nan 8.280 nan 0.000 0.531 178 L N 0.439 121.484 121.223 -0.297 0.000 2.388 178 L HA 0.072 4.413 4.340 0.001 0.000 0.209 178 L C 2.356 179.132 176.870 -0.157 0.000 1.061 178 L CA 0.750 55.406 54.840 -0.307 0.000 0.834 178 L CB -0.434 41.401 42.059 -0.375 0.000 1.029 178 L HN -0.012 nan 8.230 nan 0.000 0.473 179 E N 0.456 120.590 120.200 -0.111 0.000 2.097 179 E HA -0.191 4.160 4.350 0.001 0.000 0.196 179 E C -0.685 175.871 176.600 -0.074 0.000 1.000 179 E CA 1.800 58.156 56.400 -0.073 0.000 0.804 179 E CB -1.105 28.580 29.700 -0.026 0.000 0.740 179 E HN 0.232 nan 8.360 nan 0.000 0.454 180 P HA -0.142 nan 4.420 nan 0.000 0.215 180 P C 0.934 178.211 177.300 -0.039 0.000 1.153 180 P CA 1.534 64.600 63.100 -0.057 0.000 0.853 180 P CB -0.273 31.394 31.700 -0.055 0.000 0.788 181 W N -0.185 120.979 121.300 -0.228 0.000 2.418 181 W HA -0.044 4.617 4.660 0.001 0.000 0.292 181 W C 1.889 178.219 176.519 -0.314 0.000 1.213 181 W CA 0.834 58.022 57.345 -0.262 0.000 1.283 181 W CB -0.436 28.843 29.460 -0.301 0.000 1.119 181 W HN -0.213 nan 8.180 nan 0.000 0.542 182 I N 0.509 121.062 120.570 -0.030 0.000 2.202 182 I HA -0.332 3.839 4.170 0.001 0.000 0.242 182 I C 2.460 178.424 176.117 -0.255 0.000 1.091 182 I CA 1.377 62.539 61.300 -0.230 0.000 1.368 182 I CB -0.774 37.013 38.000 -0.354 0.000 1.058 182 I HN -0.021 nan 8.210 nan 0.000 0.410 183 Q N 0.759 120.450 119.800 -0.183 0.000 2.096 183 Q HA -0.299 4.042 4.340 0.001 0.000 0.208 183 Q C 2.020 177.913 176.000 -0.179 0.000 0.993 183 Q CA 2.087 57.808 55.803 -0.136 0.000 0.862 183 Q CB -0.272 28.416 28.738 -0.084 0.000 0.915 183 Q HN 0.376 nan 8.270 nan 0.000 0.416 184 E N -0.133 119.914 120.200 -0.255 0.000 2.204 184 E HA -0.096 4.255 4.350 0.001 0.000 0.195 184 E C 0.266 176.640 176.600 -0.378 0.000 0.990 184 E CA 0.984 57.207 56.400 -0.295 0.000 0.821 184 E CB 0.028 29.538 29.700 -0.316 0.000 0.750 184 E HN 0.300 nan 8.360 nan 0.000 0.477 185 N N -0.799 117.573 118.700 -0.545 0.000 2.328 185 N HA 0.171 4.912 4.740 0.001 0.000 0.247 185 N C 0.049 175.482 175.510 -0.128 0.000 1.165 185 N CA 0.583 53.317 53.050 -0.526 0.000 0.873 185 N CB 1.374 39.122 38.487 -1.231 0.000 1.125 185 N HN 0.280 nan 8.380 nan 0.000 0.513 186 G N 0.122 108.879 108.800 -0.072 0.000 2.184 186 G HA2 -0.140 3.820 3.960 0.001 0.000 0.206 186 G HA3 -0.140 3.820 3.960 0.001 0.000 0.206 186 G C 0.499 175.446 174.900 0.078 0.000 0.995 186 G CA 0.067 45.189 45.100 0.036 0.000 0.651 186 G HN 0.697 nan 8.290 nan 0.000 0.511 187 G N -1.376 107.451 108.800 0.044 0.000 2.804 187 G HA2 -0.167 3.794 3.960 0.001 0.000 0.230 187 G HA3 -0.167 3.794 3.960 0.001 0.000 0.230 187 G C 0.660 175.654 174.900 0.157 0.000 1.386 187 G CA 0.465 45.592 45.100 0.045 0.000 0.875 187 G HN 1.009 nan 8.290 nan 0.000 0.557 188 W N -0.300 121.137 121.300 0.228 0.000 2.611 188 W HA 0.120 4.781 4.660 0.001 0.000 0.251 188 W C 2.160 178.782 176.519 0.171 0.000 1.265 188 W CA 0.683 58.164 57.345 0.227 0.000 1.295 188 W CB 0.020 29.572 29.460 0.154 0.000 1.129 188 W HN 0.589 nan 8.180 nan 0.000 0.630 189 D N -0.501 120.085 120.400 0.311 0.000 2.117 189 D HA -0.167 4.474 4.640 0.001 0.000 0.197 189 D C 2.121 178.485 176.300 0.107 0.000 0.987 189 D CA 1.924 56.031 54.000 0.178 0.000 0.829 189 D CB -0.758 40.115 40.800 0.120 0.000 0.961 189 D HN -0.020 nan 8.370 nan 0.000 0.460 190 T N 0.206 114.816 114.554 0.095 0.000 2.788 190 T HA -0.145 4.206 4.350 0.001 0.000 0.268 190 T C 1.647 176.202 174.700 -0.242 0.000 1.044 190 T CA 0.633 62.719 62.100 -0.023 0.000 1.139 190 T CB -0.412 68.521 68.868 0.109 0.000 0.867 190 T HN 0.130 nan 8.240 nan 0.000 0.454 191 F N 2.085 121.778 119.950 -0.429 0.000 2.075 191 F HA -0.131 4.397 4.527 0.002 0.000 0.297 191 F C 2.236 177.988 175.800 -0.081 0.000 1.113 191 F CA 0.835 58.544 58.000 -0.484 0.000 1.218 191 F CB -0.752 38.195 39.000 -0.089 0.000 0.984 191 F HN -0.093 nan 8.300 nan 0.000 0.472 192 V N 0.628 120.541 119.914 -0.001 0.000 2.252 192 V HA -0.376 3.745 4.120 0.001 0.000 0.249 192 V C 2.082 178.094 176.094 -0.137 0.000 1.056 192 V CA 2.422 64.680 62.300 -0.071 0.000 1.022 192 V CB -0.929 30.924 31.823 0.050 0.000 0.641 192 V HN 0.295 nan 8.190 nan 0.000 0.445 193 D N -0.335 120.001 120.400 -0.107 0.000 2.149 193 D HA -0.192 4.448 4.640 0.001 0.000 0.194 193 D C 1.997 178.197 176.300 -0.167 0.000 1.001 193 D CA 1.482 55.416 54.000 -0.110 0.000 0.849 193 D CB -0.139 40.610 40.800 -0.086 0.000 0.939 193 D HN 0.345 nan 8.370 nan 0.000 0.449 194 L N -1.372 119.698 121.223 -0.255 0.000 2.270 194 L HA -0.043 4.298 4.340 0.001 0.000 0.210 194 L C 1.135 177.727 176.870 -0.463 0.000 1.104 194 L CA 0.607 55.244 54.840 -0.339 0.000 0.804 194 L CB 0.079 41.891 42.059 -0.412 0.000 0.937 194 L HN 0.186 nan 8.230 nan 0.000 0.450 195 Y N -1.052 118.982 120.300 -0.443 0.000 2.430 195 Y HA 0.291 4.841 4.550 0.001 0.000 0.254 195 Y C 1.622 177.362 175.900 -0.267 0.000 1.088 195 Y CA -0.322 57.547 58.100 -0.386 0.000 1.267 195 Y CB 0.058 38.148 38.460 -0.617 0.000 1.204 195 Y HN -0.039 nan 8.280 nan 0.000 0.515 196 G N 0.000 108.729 108.800 -0.118 0.000 5.446 196 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 196 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 196 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925