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 1af5_1_A DATA FIRST_RESID 4 DATA SEQUENCE KYNKEFLLYL AGFVDGDGSI IAQIKPNQSY KFKHQLSLTF QVTQKTQRRW DATA SEQUENCE FLGKLVDEIG VGYVRDRGSV SDYILSEIKP LHNFLTQLQP FLKLKQKQAN DATA SEQUENCE LVLKIIEQLP XXXXXXXXXL EVCTWVDQIA ALNDS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.269 176.600 -0.551 0.000 0.988 4 K CA 0.000 56.012 56.287 -0.458 0.000 0.838 4 K CB 0.000 32.410 32.500 -0.151 0.000 1.064 5 Y N 2.440 122.770 120.300 0.050 0.000 2.442 5 Y HA 0.441 4.991 4.550 0.000 0.000 0.344 5 Y C 0.200 176.150 175.900 0.084 0.000 0.976 5 Y CA -0.745 57.388 58.100 0.056 0.000 1.040 5 Y CB 2.202 40.685 38.460 0.039 0.000 1.228 5 Y HN 0.706 nan 8.280 nan 0.000 0.451 6 N N 0.376 119.227 118.700 0.253 0.000 3.502 6 N HA 0.164 4.905 4.740 0.002 0.000 0.226 6 N C -0.006 175.639 175.510 0.225 0.000 1.133 6 N CA -0.131 53.075 53.050 0.260 0.000 1.143 6 N CB 0.127 38.866 38.487 0.419 0.000 1.346 6 N HN 0.395 nan 8.380 nan 0.000 0.720 7 K N -0.052 120.477 120.400 0.214 0.000 4.104 7 K HA -0.246 4.075 4.320 0.002 0.000 0.367 7 K C 1.052 177.676 176.600 0.041 0.000 0.615 7 K CA 1.935 58.319 56.287 0.161 0.000 1.598 7 K CB -1.218 31.394 32.500 0.186 0.000 1.261 7 K HN 0.202 nan 8.250 nan 0.000 0.503 8 E N -0.467 119.796 120.200 0.106 0.000 2.015 8 E HA -0.059 4.291 4.350 0.002 0.000 0.191 8 E C 1.865 178.521 176.600 0.093 0.000 0.991 8 E CA 1.835 58.278 56.400 0.071 0.000 0.802 8 E CB -0.269 29.483 29.700 0.087 0.000 0.759 8 E HN 0.559 nan 8.360 nan 0.000 0.447 9 F N 0.225 120.143 119.950 -0.053 0.000 2.754 9 F HA 0.217 4.745 4.527 0.001 0.000 0.297 9 F C 1.769 177.562 175.800 -0.012 0.000 1.122 9 F CA 0.079 58.067 58.000 -0.021 0.000 1.400 9 F CB -0.735 38.247 39.000 -0.030 0.000 1.117 9 F HN -0.139 nan 8.300 nan 0.000 0.587 10 L N 0.278 121.271 121.223 -0.384 0.000 2.129 10 L HA -0.226 4.115 4.340 0.002 0.000 0.212 10 L C 2.357 178.896 176.870 -0.552 0.000 1.087 10 L CA 1.250 55.781 54.840 -0.514 0.000 0.757 10 L CB -0.657 41.337 42.059 -0.108 0.000 0.896 10 L HN 0.287 nan 8.230 nan 0.000 0.434 11 L N -1.847 118.962 121.223 -0.690 0.000 2.093 11 L HA -0.255 4.086 4.340 0.002 0.000 0.208 11 L C 2.502 179.213 176.870 -0.265 0.000 1.085 11 L CA 1.325 55.744 54.840 -0.701 0.000 0.755 11 L CB -0.641 41.084 42.059 -0.558 0.000 0.904 11 L HN 0.189 nan 8.230 nan 0.000 0.435 12 Y N 0.190 120.327 120.300 -0.270 0.000 2.092 12 Y HA -0.270 4.281 4.550 0.001 0.000 0.282 12 Y C 2.369 178.212 175.900 -0.094 0.000 1.126 12 Y CA 1.430 59.464 58.100 -0.110 0.000 1.111 12 Y CB -0.311 38.154 38.460 0.009 0.000 0.987 12 Y HN -0.029 nan 8.280 nan 0.000 0.489 13 L N 0.969 122.181 121.223 -0.019 0.000 2.263 13 L HA -0.190 4.151 4.340 0.002 0.000 0.216 13 L C 2.341 179.162 176.870 -0.081 0.000 1.111 13 L CA 1.891 56.694 54.840 -0.061 0.000 0.773 13 L CB -1.341 40.570 42.059 -0.247 0.000 0.906 13 L HN 0.433 nan 8.230 nan 0.000 0.439 14 A N -1.138 121.603 122.820 -0.131 0.000 1.930 14 A HA 0.016 4.337 4.320 0.002 0.000 0.217 14 A C 2.331 179.886 177.584 -0.049 0.000 1.175 14 A CA 1.304 53.307 52.037 -0.057 0.000 0.627 14 A CB -1.238 17.764 19.000 0.003 0.000 0.815 14 A HN 0.473 nan 8.150 nan 0.000 0.443 15 G N -1.053 107.673 108.800 -0.125 0.000 2.524 15 G HA2 -0.211 3.750 3.960 0.002 0.000 0.215 15 G HA3 -0.211 3.750 3.960 0.002 0.000 0.215 15 G C 1.413 176.230 174.900 -0.138 0.000 1.239 15 G CA 1.069 46.074 45.100 -0.158 0.000 0.798 15 G HN 0.403 nan 8.290 nan 0.000 0.557 16 F N 1.103 120.830 119.950 -0.372 0.000 2.192 16 F HA -0.130 4.397 4.527 0.001 0.000 0.301 16 F C 2.716 178.483 175.800 -0.055 0.000 1.079 16 F CA 1.171 59.033 58.000 -0.230 0.000 1.303 16 F CB -0.207 38.680 39.000 -0.187 0.000 1.024 16 F HN -0.001 nan 8.300 nan 0.000 0.494 17 V N -0.064 120.018 119.914 0.280 0.000 2.244 17 V HA -0.281 3.840 4.120 0.002 0.000 0.244 17 V C 2.022 178.198 176.094 0.137 0.000 1.042 17 V CA 2.203 64.677 62.300 0.291 0.000 1.006 17 V CB -0.646 31.342 31.823 0.275 0.000 0.641 17 V HN 0.146 nan 8.190 nan 0.000 0.446 18 D N 0.216 120.648 120.400 0.054 0.000 2.315 18 D HA -0.111 4.530 4.640 0.002 0.000 0.211 18 D C 1.843 178.119 176.300 -0.039 0.000 0.977 18 D CA 1.394 55.398 54.000 0.006 0.000 0.894 18 D CB -0.282 40.507 40.800 -0.018 0.000 0.910 18 D HN 0.508 nan 8.370 nan 0.000 0.490 19 G N -0.816 107.929 108.800 -0.093 0.000 2.655 19 G HA2 -0.083 3.878 3.960 0.002 0.000 0.217 19 G HA3 -0.083 3.878 3.960 0.002 0.000 0.217 19 G C 0.276 175.081 174.900 -0.159 0.000 1.279 19 G CA 0.026 45.008 45.100 -0.197 0.000 0.870 19 G HN 0.100 nan 8.290 nan 0.000 0.560 20 D N 0.552 120.851 120.400 -0.169 0.000 2.420 20 D HA 0.513 5.154 4.640 0.002 0.000 0.255 20 D C -0.771 175.650 176.300 0.202 0.000 1.185 20 D CA -0.148 53.844 54.000 -0.013 0.000 0.904 20 D CB 0.763 41.535 40.800 -0.046 0.000 1.102 20 D HN 0.343 nan 8.370 nan 0.000 0.534 21 G N 1.204 110.086 108.800 0.137 0.000 2.505 21 G HA2 0.293 4.254 3.960 0.002 0.000 0.292 21 G HA3 0.293 4.254 3.960 0.002 0.000 0.292 21 G C -0.985 173.982 174.900 0.112 0.000 1.332 21 G CA -0.486 44.720 45.100 0.178 0.000 1.286 21 G HN 0.157 nan 8.290 nan 0.000 0.606 22 S N 1.522 117.226 115.700 0.006 0.000 2.442 22 S HA 0.456 4.927 4.470 0.002 0.000 0.297 22 S C 0.568 175.220 174.600 0.087 0.000 1.131 22 S CA -0.533 57.681 58.200 0.024 0.000 1.092 22 S CB 1.216 64.398 63.200 -0.030 0.000 0.998 22 S HN 0.507 nan 8.310 nan 0.000 0.478 23 I N 4.206 124.870 120.570 0.157 0.000 3.261 23 I HA 0.206 4.377 4.170 0.002 0.000 0.341 23 I C 0.319 176.515 176.117 0.132 0.000 1.355 23 I CA -0.254 61.175 61.300 0.214 0.000 1.070 23 I CB -0.309 37.814 38.000 0.205 0.000 1.742 23 I HN 0.597 nan 8.210 nan 0.000 0.498 24 I N 0.407 121.032 120.570 0.091 0.000 2.813 24 I HA 0.540 4.711 4.170 0.002 0.000 0.287 24 I C 0.249 176.413 176.117 0.078 0.000 1.196 24 I CA 0.010 61.350 61.300 0.066 0.000 1.421 24 I CB 0.634 38.655 38.000 0.034 0.000 1.365 24 I HN 0.262 nan 8.210 nan 0.000 0.591 25 A N 5.776 128.639 122.820 0.072 0.000 2.486 25 A HA 0.720 5.041 4.320 0.002 0.000 0.300 25 A C -0.836 176.787 177.584 0.065 0.000 1.048 25 A CA -0.618 51.467 52.037 0.079 0.000 0.696 25 A CB 1.934 20.992 19.000 0.097 0.000 1.278 25 A HN 0.899 nan 8.150 nan 0.000 0.405 26 Q N 1.027 120.864 119.800 0.061 0.000 2.575 26 Q HA 0.671 5.012 4.340 0.002 0.000 0.290 26 Q C -1.571 174.457 176.000 0.047 0.000 0.963 26 Q CA -0.752 55.078 55.803 0.045 0.000 0.783 26 Q CB 1.842 30.598 28.738 0.030 0.000 1.467 26 Q HN 0.858 nan 8.270 nan 0.000 0.402 27 I N 1.163 121.752 120.570 0.032 0.000 2.339 27 I HA 0.413 4.584 4.170 0.002 0.000 0.290 27 I C -1.095 175.039 176.117 0.029 0.000 0.994 27 I CA -0.653 60.669 61.300 0.036 0.000 1.191 27 I CB 0.883 38.898 38.000 0.026 0.000 1.343 27 I HN 0.527 nan 8.210 nan 0.000 0.458 28 K N 8.513 128.941 120.400 0.047 0.000 2.118 28 K HA 0.540 4.861 4.320 0.002 0.000 0.254 28 K C -2.567 174.076 176.600 0.072 0.000 0.961 28 K CA -1.728 54.588 56.287 0.048 0.000 0.876 28 K CB 1.258 33.787 32.500 0.050 0.000 1.077 28 K HN 0.412 nan 8.250 nan 0.000 0.440 29 P HA 0.144 nan 4.420 nan 0.000 0.277 29 P C -1.033 176.347 177.300 0.134 0.000 1.240 29 P CA -0.221 62.948 63.100 0.116 0.000 0.798 29 P CB 0.739 32.503 31.700 0.106 0.000 0.979 30 N N 0.231 119.043 118.700 0.188 0.000 2.823 30 N HA 0.121 4.862 4.740 0.002 0.000 0.251 30 N C -0.565 175.041 175.510 0.161 0.000 1.392 30 N CA -0.314 52.817 53.050 0.134 0.000 0.864 30 N CB 1.072 39.594 38.487 0.059 0.000 1.481 30 N HN 0.451 nan 8.380 nan 0.000 0.508 31 Q N -1.057 118.789 119.800 0.076 0.000 2.324 31 Q HA -0.240 4.101 4.340 0.002 0.000 0.200 31 Q C -0.290 175.803 176.000 0.155 0.000 0.645 31 Q CA 1.494 57.343 55.803 0.076 0.000 1.377 31 Q CB -1.702 27.038 28.738 0.003 0.000 1.486 31 Q HN 0.578 nan 8.270 nan 0.000 0.796 32 S N -3.090 112.721 115.700 0.185 0.000 4.299 32 S HA 0.244 4.715 4.470 0.002 0.000 0.254 32 S C -1.342 173.461 174.600 0.339 0.000 1.106 32 S CA 0.179 58.529 58.200 0.251 0.000 1.552 32 S CB -0.415 62.955 63.200 0.283 0.000 1.681 32 S HN 0.489 nan 8.310 nan 0.000 0.314 33 Y N 0.455 120.799 120.300 0.073 0.000 2.713 33 Y HA 0.632 5.183 4.550 0.001 0.000 0.265 33 Y C 1.024 176.959 175.900 0.058 0.000 1.177 33 Y CA 0.782 58.917 58.100 0.059 0.000 1.144 33 Y CB -0.934 37.550 38.460 0.041 0.000 1.360 33 Y HN 0.446 nan 8.280 nan 0.000 0.491 34 K N 1.089 121.251 120.400 -0.397 0.000 3.134 34 K HA 0.197 4.518 4.320 0.002 0.000 0.164 34 K C -0.248 176.309 176.600 -0.072 0.000 1.133 34 K CA 0.003 56.108 56.287 -0.304 0.000 1.402 34 K CB -0.865 31.353 32.500 -0.469 0.000 1.945 34 K HN 0.014 nan 8.250 nan 0.000 0.482 35 F N 2.940 122.777 119.950 -0.188 0.000 2.552 35 F HA 0.160 4.688 4.527 0.001 0.000 0.342 35 F C -0.124 175.573 175.800 -0.171 0.000 1.257 35 F CA 0.069 57.980 58.000 -0.148 0.000 1.058 35 F CB -0.585 38.328 39.000 -0.145 0.000 1.288 35 F HN 0.148 nan 8.300 nan 0.000 0.627 36 K N 3.284 123.794 120.400 0.182 0.000 2.082 36 K HA 0.436 4.757 4.320 0.002 0.000 0.246 36 K C -0.869 175.833 176.600 0.169 0.000 1.061 36 K CA -0.678 55.680 56.287 0.119 0.000 0.952 36 K CB 0.805 33.444 32.500 0.232 0.000 1.513 36 K HN 0.489 nan 8.250 nan 0.000 0.631 37 H N 0.107 119.237 119.070 0.099 0.000 2.699 37 H HA 0.441 4.998 4.556 0.001 0.000 0.256 37 H C -1.054 174.308 175.328 0.057 0.000 1.376 37 H CA -0.735 55.360 56.048 0.078 0.000 1.549 37 H CB 0.467 30.272 29.762 0.072 0.000 1.686 37 H HN 0.248 nan 8.280 nan 0.000 0.550 38 Q N 3.044 122.934 119.800 0.150 0.000 2.443 38 Q HA 0.242 4.583 4.340 0.002 0.000 0.241 38 Q C -1.179 174.867 176.000 0.076 0.000 0.880 38 Q CA -0.348 55.505 55.803 0.083 0.000 0.974 38 Q CB 2.427 31.198 28.738 0.055 0.000 1.482 38 Q HN 0.765 nan 8.270 nan 0.000 0.448 39 L N -0.398 120.868 121.223 0.071 0.000 2.376 39 L HA 0.916 5.257 4.340 0.002 0.000 0.267 39 L C -0.425 176.483 176.870 0.064 0.000 1.035 39 L CA -0.718 54.163 54.840 0.069 0.000 0.800 39 L CB 2.029 44.136 42.059 0.079 0.000 1.290 39 L HN 0.414 nan 8.230 nan 0.000 0.462 40 S N 1.717 117.457 115.700 0.066 0.000 2.548 40 S HA 0.713 5.184 4.470 0.002 0.000 0.276 40 S C -1.095 173.550 174.600 0.076 0.000 1.129 40 S CA -0.636 57.604 58.200 0.066 0.000 0.931 40 S CB 1.825 65.059 63.200 0.057 0.000 1.068 40 S HN 0.404 nan 8.310 nan 0.000 0.480 41 L N 3.021 124.296 121.223 0.086 0.000 2.319 41 L HA 0.637 4.978 4.340 0.002 0.000 0.281 41 L C -0.207 176.731 176.870 0.113 0.000 1.005 41 L CA -0.318 54.583 54.840 0.102 0.000 0.828 41 L CB 0.647 42.772 42.059 0.109 0.000 1.227 41 L HN 0.699 nan 8.230 nan 0.000 0.415 42 T N 2.681 117.303 114.554 0.113 0.000 2.848 42 T HA 0.513 4.864 4.350 0.002 0.000 0.285 42 T C -0.605 174.187 174.700 0.154 0.000 0.995 42 T CA -0.429 61.740 62.100 0.115 0.000 0.970 42 T CB 1.997 70.898 68.868 0.055 0.000 0.976 42 T HN 0.274 nan 8.240 nan 0.000 0.441 43 F N 2.870 122.873 119.950 0.087 0.000 2.399 43 F HA 0.733 5.261 4.527 0.002 0.000 0.334 43 F C -0.107 175.759 175.800 0.111 0.000 1.097 43 F CA -0.621 57.449 58.000 0.117 0.000 1.076 43 F CB 1.287 40.374 39.000 0.144 0.000 1.162 43 F HN 0.655 nan 8.300 nan 0.000 0.495 44 Q N 3.775 122.935 119.800 -1.066 0.000 2.522 44 Q HA 0.710 5.051 4.340 0.002 0.000 0.285 44 Q C -2.411 173.156 176.000 -0.722 0.000 0.982 44 Q CA -0.862 54.508 55.803 -0.722 0.000 0.805 44 Q CB 2.551 31.108 28.738 -0.302 0.000 1.457 44 Q HN 0.680 nan 8.270 nan 0.000 0.394 45 V N 1.621 121.322 119.914 -0.356 0.000 2.752 45 V HA 0.479 4.600 4.120 0.002 0.000 0.302 45 V C -1.187 174.886 176.094 -0.034 0.000 1.133 45 V CA -0.404 61.820 62.300 -0.128 0.000 0.919 45 V CB 2.117 33.897 31.823 -0.072 0.000 1.026 45 V HN 0.807 nan 8.190 nan 0.000 0.429 46 T N 5.047 119.608 114.554 0.012 0.000 2.934 46 T HA 0.486 4.837 4.350 0.002 0.000 0.328 46 T C -0.718 174.006 174.700 0.040 0.000 1.068 46 T CA -0.519 61.585 62.100 0.006 0.000 1.018 46 T CB 0.706 69.560 68.868 -0.024 0.000 1.009 46 T HN 0.563 nan 8.240 nan 0.000 0.471 47 Q N 2.947 122.775 119.800 0.046 0.000 2.215 47 Q HA 0.434 4.775 4.340 0.002 0.000 0.256 47 Q C 0.093 176.100 176.000 0.013 0.000 0.972 47 Q CA -0.838 54.990 55.803 0.042 0.000 0.889 47 Q CB 1.376 30.143 28.738 0.049 0.000 1.281 47 Q HN 0.616 nan 8.270 nan 0.000 0.456 48 K N 0.870 121.276 120.400 0.009 0.000 2.561 48 K HA -0.064 4.257 4.320 0.002 0.000 0.280 48 K C 1.061 177.671 176.600 0.016 0.000 0.975 48 K CA 0.310 56.604 56.287 0.012 0.000 1.024 48 K CB 0.291 32.800 32.500 0.015 0.000 0.883 48 K HN 0.594 nan 8.250 nan 0.000 0.496 49 T N 2.810 117.378 114.554 0.022 0.000 3.025 49 T HA -0.137 4.214 4.350 0.002 0.000 0.270 49 T C 1.631 176.364 174.700 0.056 0.000 1.126 49 T CA 1.264 63.384 62.100 0.033 0.000 1.105 49 T CB 0.071 68.958 68.868 0.031 0.000 0.884 49 T HN 0.452 nan 8.240 nan 0.000 0.522 50 Q N 0.577 120.411 119.800 0.056 0.000 2.062 50 Q HA -0.165 4.176 4.340 0.002 0.000 0.209 50 Q C 0.682 176.764 176.000 0.137 0.000 0.996 50 Q CA 1.413 57.268 55.803 0.086 0.000 0.859 50 Q CB -0.012 28.770 28.738 0.074 0.000 0.920 50 Q HN 0.448 nan 8.270 nan 0.000 0.415 51 R N -0.152 120.397 120.500 0.082 0.000 2.494 51 R HA 0.228 4.569 4.340 0.002 0.000 0.284 51 R C -0.071 176.108 176.300 -0.203 0.000 1.525 51 R CA -0.357 55.747 56.100 0.006 0.000 1.460 51 R CB 0.144 30.438 30.300 -0.010 0.000 1.134 51 R HN 0.055 nan 8.270 nan 0.000 0.592 52 R N 1.593 122.063 120.500 -0.050 0.000 2.280 52 R HA 0.089 4.430 4.340 0.002 0.000 0.195 52 R C 0.823 177.095 176.300 -0.046 0.000 0.935 52 R CA 0.320 56.394 56.100 -0.044 0.000 1.033 52 R CB -0.379 29.939 30.300 0.030 0.000 0.964 52 R HN 0.726 nan 8.270 nan 0.000 0.489 53 W N -0.324 121.038 121.300 0.103 0.000 2.364 53 W HA -0.158 4.503 4.660 0.001 0.000 0.281 53 W C 0.922 177.494 176.519 0.088 0.000 1.219 53 W CA 0.283 57.678 57.345 0.082 0.000 1.220 53 W CB -0.944 28.564 29.460 0.080 0.000 1.127 53 W HN 0.077 nan 8.180 nan 0.000 0.556 54 F N 1.700 121.162 119.950 -0.813 0.000 2.206 54 F HA -0.052 4.475 4.527 0.001 0.000 0.298 54 F C 2.118 177.730 175.800 -0.313 0.000 1.090 54 F CA 1.210 58.791 58.000 -0.699 0.000 1.323 54 F CB -0.602 37.802 39.000 -0.993 0.000 1.028 54 F HN -0.277 nan 8.300 nan 0.000 0.492 55 L N 0.189 121.284 121.223 -0.214 0.000 2.217 55 L HA 0.049 4.390 4.340 0.002 0.000 0.211 55 L C 2.599 179.436 176.870 -0.055 0.000 1.107 55 L CA 1.705 56.471 54.840 -0.123 0.000 0.783 55 L CB -1.452 40.593 42.059 -0.023 0.000 0.919 55 L HN 0.259 nan 8.230 nan 0.000 0.442 56 G N -1.608 107.171 108.800 -0.034 0.000 2.494 56 G HA2 -0.179 3.782 3.960 0.002 0.000 0.216 56 G HA3 -0.179 3.782 3.960 0.002 0.000 0.216 56 G C 1.695 176.586 174.900 -0.015 0.000 1.140 56 G CA 0.306 45.422 45.100 0.027 0.000 0.801 56 G HN 0.321 nan 8.290 nan 0.000 0.536 57 K N 0.165 120.499 120.400 -0.110 0.000 2.103 57 K HA 0.126 4.447 4.320 0.002 0.000 0.204 57 K C 2.350 178.785 176.600 -0.274 0.000 1.052 57 K CA 0.408 56.591 56.287 -0.173 0.000 0.945 57 K CB -0.221 32.141 32.500 -0.230 0.000 0.722 57 K HN 0.292 nan 8.250 nan 0.000 0.443 58 L N 0.880 121.842 121.223 -0.434 0.000 2.012 58 L HA -0.217 4.124 4.340 0.002 0.000 0.210 58 L C 2.425 179.217 176.870 -0.130 0.000 1.073 58 L CA 1.103 55.690 54.840 -0.421 0.000 0.748 58 L CB -0.433 41.232 42.059 -0.658 0.000 0.891 58 L HN 0.019 nan 8.230 nan 0.000 0.431 59 V N -0.228 119.762 119.914 0.127 0.000 2.332 59 V HA -0.313 3.808 4.120 0.002 0.000 0.248 59 V C 2.029 178.182 176.094 0.098 0.000 1.055 59 V CA 2.041 64.510 62.300 0.281 0.000 1.038 59 V CB -0.572 31.355 31.823 0.173 0.000 0.651 59 V HN 0.471 nan 8.190 nan 0.000 0.450 60 D N -0.548 119.863 120.400 0.017 0.000 2.162 60 D HA -0.092 4.549 4.640 0.002 0.000 0.203 60 D C 2.207 178.469 176.300 -0.065 0.000 0.967 60 D CA 0.908 54.897 54.000 -0.019 0.000 0.840 60 D CB -0.091 40.693 40.800 -0.028 0.000 0.972 60 D HN 0.555 nan 8.370 nan 0.000 0.482 61 E N 0.415 120.550 120.200 -0.107 0.000 2.046 61 E HA -0.029 4.322 4.350 0.002 0.000 0.190 61 E C 2.198 178.743 176.600 -0.091 0.000 0.982 61 E CA 0.507 56.776 56.400 -0.219 0.000 0.800 61 E CB 0.057 29.600 29.700 -0.261 0.000 0.756 61 E HN 0.265 nan 8.360 nan 0.000 0.449 62 I N -0.040 120.562 120.570 0.054 0.000 2.928 62 I HA -0.070 4.101 4.170 0.002 0.000 0.266 62 I C 1.915 178.077 176.117 0.075 0.000 1.234 62 I CA 0.680 62.052 61.300 0.121 0.000 1.483 62 I CB -0.340 37.665 38.000 0.008 0.000 1.097 62 I HN 0.321 nan 8.210 nan 0.000 0.455 63 G N 0.984 109.814 108.800 0.049 0.000 4.148 63 G HA2 -0.337 3.624 3.960 0.002 0.000 0.221 63 G HA3 -0.337 3.624 3.960 0.002 0.000 0.221 63 G C 0.529 175.459 174.900 0.048 0.000 1.373 63 G CA 0.311 45.431 45.100 0.035 0.000 0.940 63 G HN 0.242 nan 8.290 nan 0.000 0.610 64 V N 2.254 122.200 119.914 0.054 0.000 2.583 64 V HA 0.674 4.795 4.120 0.002 0.000 0.287 64 V C 0.817 176.938 176.094 0.045 0.000 1.051 64 V CA 1.688 64.012 62.300 0.041 0.000 1.010 64 V CB 0.797 32.638 31.823 0.030 0.000 0.988 64 V HN 2.486 nan 8.190 nan 0.000 0.478 65 G N 4.703 113.497 108.800 -0.009 0.000 2.346 65 G HA2 0.277 4.238 3.960 0.002 0.000 0.294 65 G HA3 0.277 4.238 3.960 0.002 0.000 0.294 65 G C -1.487 173.387 174.900 -0.043 0.000 1.294 65 G CA -0.140 44.865 45.100 -0.157 0.000 0.962 65 G HN 2.064 nan 8.290 nan 0.000 0.508 66 Y N -2.303 117.732 120.300 -0.443 0.000 2.592 66 Y HA 0.740 5.291 4.550 0.001 0.000 0.334 66 Y C -0.672 175.069 175.900 -0.265 0.000 1.136 66 Y CA -1.616 56.327 58.100 -0.262 0.000 1.042 66 Y CB 0.875 39.237 38.460 -0.164 0.000 1.325 66 Y HN 0.797 nan 8.280 nan 0.000 0.457 67 V N 3.968 123.801 119.914 -0.135 0.000 2.567 67 V HA 0.531 4.652 4.120 0.002 0.000 0.289 67 V C -0.082 175.931 176.094 -0.136 0.000 1.049 67 V CA -0.765 61.438 62.300 -0.161 0.000 0.969 67 V CB 1.362 33.167 31.823 -0.031 0.000 0.995 67 V HN 0.810 nan 8.190 nan 0.000 0.471 68 R N 2.873 123.261 120.500 -0.185 0.000 2.337 68 R HA 0.243 4.584 4.340 0.002 0.000 0.319 68 R C -1.008 175.269 176.300 -0.037 0.000 0.954 68 R CA -0.547 55.498 56.100 -0.092 0.000 0.840 68 R CB 1.105 31.303 30.300 -0.169 0.000 1.164 68 R HN 0.831 nan 8.270 nan 0.000 0.472 69 D N 4.064 124.466 120.400 0.004 0.000 2.352 69 D HA 0.058 4.699 4.640 0.002 0.000 0.245 69 D C -0.412 175.893 176.300 0.008 0.000 1.224 69 D CA 0.089 54.094 54.000 0.009 0.000 0.879 69 D CB 0.596 41.409 40.800 0.022 0.000 1.057 69 D HN 0.450 nan 8.370 nan 0.000 0.491 70 R N 2.999 123.500 120.500 0.001 0.000 3.026 70 R HA 0.366 4.706 4.340 0.002 0.000 0.317 70 R C 0.929 177.232 176.300 0.004 0.000 1.278 70 R CA -0.137 55.964 56.100 0.001 0.000 1.407 70 R CB 0.544 30.840 30.300 -0.007 0.000 1.368 70 R HN 0.752 nan 8.270 nan 0.000 0.612 71 G N 0.682 109.488 108.800 0.009 0.000 2.531 71 G HA2 -0.413 3.548 3.960 0.002 0.000 0.274 71 G HA3 -0.413 3.548 3.960 0.002 0.000 0.274 71 G C 0.705 175.613 174.900 0.012 0.000 1.159 71 G CA 0.329 45.436 45.100 0.011 0.000 0.969 71 G HN 0.430 nan 8.290 nan 0.000 0.554 72 S N -0.426 115.281 115.700 0.011 0.000 2.584 72 S HA 0.332 4.803 4.470 0.002 0.000 0.240 72 S C 0.764 175.371 174.600 0.011 0.000 0.975 72 S CA 1.526 59.734 58.200 0.012 0.000 0.949 72 S CB -0.259 62.947 63.200 0.010 0.000 0.761 72 S HN 1.705 nan 8.310 nan 0.000 0.536 73 V N -0.277 119.641 119.914 0.007 0.000 3.049 73 V HA 0.706 4.827 4.120 0.002 0.000 0.309 73 V C -0.375 175.717 176.094 -0.003 0.000 1.148 73 V CA -0.856 61.446 62.300 0.003 0.000 0.990 73 V CB 2.049 33.870 31.823 -0.003 0.000 1.039 73 V HN 0.218 nan 8.190 nan 0.000 0.430 74 S N 1.165 116.861 115.700 -0.007 0.000 2.667 74 S HA 0.901 5.372 4.470 0.002 0.000 0.292 74 S C -1.749 172.829 174.600 -0.036 0.000 1.126 74 S CA -0.766 57.422 58.200 -0.019 0.000 0.881 74 S CB 2.157 65.353 63.200 -0.007 0.000 1.132 74 S HN 1.099 nan 8.310 nan 0.000 0.492 75 D N -0.360 119.996 120.400 -0.073 0.000 2.803 75 D HA 0.264 4.905 4.640 0.002 0.000 0.218 75 D C -1.522 174.675 176.300 -0.171 0.000 1.245 75 D CA -0.593 53.351 54.000 -0.094 0.000 0.821 75 D CB 0.249 40.988 40.800 -0.103 0.000 1.626 75 D HN 0.385 nan 8.370 nan 0.000 0.487 76 Y N 1.538 121.688 120.300 -0.250 0.000 2.359 76 Y HA 0.535 5.085 4.550 0.001 0.000 0.334 76 Y C -0.684 174.987 175.900 -0.381 0.000 1.058 76 Y CA -0.250 57.676 58.100 -0.291 0.000 1.244 76 Y CB 0.538 38.873 38.460 -0.208 0.000 1.187 76 Y HN 0.427 nan 8.280 nan 0.000 0.510 77 I N 8.754 128.803 120.570 -0.869 0.000 2.476 77 I HA 0.082 4.253 4.170 0.002 0.000 0.281 77 I C 0.121 175.943 176.117 -0.491 0.000 1.040 77 I CA -0.708 60.245 61.300 -0.579 0.000 1.094 77 I CB 1.581 39.194 38.000 -0.644 0.000 1.219 77 I HN 0.648 nan 8.210 nan 0.000 0.450 78 L N 4.672 125.815 121.223 -0.134 0.000 1.932 78 L HA 0.018 4.359 4.340 0.002 0.000 0.217 78 L C 0.584 177.490 176.870 0.061 0.000 1.077 78 L CA 1.753 56.607 54.840 0.023 0.000 0.765 78 L CB -0.228 41.994 42.059 0.272 0.000 0.888 78 L HN 0.853 nan 8.230 nan 0.000 0.433 79 S N 0.459 116.223 115.700 0.107 0.000 2.815 79 S HA 0.009 4.480 4.470 0.002 0.000 0.857 79 S C -0.803 173.855 174.600 0.098 0.000 0.862 79 S CA -0.194 58.074 58.200 0.112 0.000 1.494 79 S CB -0.904 62.388 63.200 0.152 0.000 1.073 79 S HN 0.627 nan 8.310 nan 0.000 0.247 80 E N 0.634 120.892 120.200 0.096 0.000 6.839 80 E HA -0.211 4.140 4.350 0.002 0.000 0.448 80 E C 1.060 177.717 176.600 0.096 0.000 0.321 80 E CA 0.975 57.427 56.400 0.086 0.000 0.792 80 E CB -0.790 28.948 29.700 0.063 0.000 0.879 80 E HN 0.790 nan 8.360 nan 0.000 0.364 81 I N 2.160 122.788 120.570 0.098 0.000 2.539 81 I HA -0.484 3.687 4.170 0.002 0.000 0.242 81 I C 2.162 178.365 176.117 0.144 0.000 0.926 81 I CA 2.949 64.313 61.300 0.107 0.000 1.279 81 I CB -0.831 37.206 38.000 0.062 0.000 0.975 81 I HN 0.598 nan 8.210 nan 0.000 0.420 82 K N 0.487 120.955 120.400 0.114 0.000 1.980 82 K HA -0.171 4.150 4.320 0.002 0.000 0.223 82 K C -0.342 176.394 176.600 0.226 0.000 1.052 82 K CA 2.150 58.522 56.287 0.141 0.000 0.974 82 K CB -2.373 30.175 32.500 0.080 0.000 0.734 82 K HN 0.428 nan 8.250 nan 0.000 0.447 83 P HA 0.009 nan 4.420 nan 0.000 0.240 83 P C 1.139 178.506 177.300 0.113 0.000 1.190 83 P CA 0.830 63.989 63.100 0.097 0.000 0.781 83 P CB 0.222 31.959 31.700 0.060 0.000 0.931 84 L N 0.145 121.462 121.223 0.157 0.000 2.131 84 L HA -0.164 4.177 4.340 0.002 0.000 0.210 84 L C 2.844 179.834 176.870 0.199 0.000 1.092 84 L CA 1.990 56.941 54.840 0.185 0.000 0.759 84 L CB -0.678 41.488 42.059 0.178 0.000 0.903 84 L HN 0.217 nan 8.230 nan 0.000 0.435 85 H N -1.326 117.796 119.070 0.087 0.000 2.448 85 H HA -0.086 4.471 4.556 0.001 0.000 0.292 85 H C 1.884 177.242 175.328 0.049 0.000 1.035 85 H CA 1.152 57.233 56.048 0.056 0.000 1.349 85 H CB -0.275 29.506 29.762 0.032 0.000 1.425 85 H HN 0.387 nan 8.280 nan 0.000 0.539 86 N N -0.051 118.260 118.700 -0.648 0.000 2.188 86 N HA -0.164 4.577 4.740 0.002 0.000 0.184 86 N C 1.674 177.103 175.510 -0.136 0.000 1.018 86 N CA 1.272 54.041 53.050 -0.468 0.000 0.858 86 N CB -0.649 37.616 38.487 -0.370 0.000 0.989 86 N HN 0.390 nan 8.380 nan 0.000 0.426 87 F N 1.210 121.052 119.950 -0.181 0.000 2.025 87 F HA 0.181 4.709 4.527 0.002 0.000 0.291 87 F C 2.054 177.768 175.800 -0.143 0.000 1.150 87 F CA 0.979 58.892 58.000 -0.146 0.000 1.166 87 F CB -0.593 38.317 39.000 -0.149 0.000 0.995 87 F HN -0.033 nan 8.300 nan 0.000 0.474 88 L N -0.040 121.170 121.223 -0.022 0.000 2.034 88 L HA -0.352 3.989 4.340 0.002 0.000 0.217 88 L C 2.300 179.058 176.870 -0.186 0.000 1.077 88 L CA 2.190 56.955 54.840 -0.126 0.000 0.769 88 L CB -1.352 40.735 42.059 0.047 0.000 0.890 88 L HN 0.290 nan 8.230 nan 0.000 0.435 89 T N -1.467 113.009 114.554 -0.129 0.000 2.759 89 T HA -0.274 4.077 4.350 0.002 0.000 0.269 89 T C 1.882 176.479 174.700 -0.171 0.000 1.042 89 T CA 1.401 63.428 62.100 -0.122 0.000 1.140 89 T CB -0.112 68.708 68.868 -0.081 0.000 0.864 89 T HN 0.371 nan 8.240 nan 0.000 0.455 90 Q N -0.346 119.330 119.800 -0.207 0.000 2.163 90 Q HA 0.159 4.500 4.340 0.002 0.000 0.198 90 Q C 2.262 178.127 176.000 -0.224 0.000 0.954 90 Q CA 0.529 56.221 55.803 -0.186 0.000 0.851 90 Q CB -0.059 28.592 28.738 -0.145 0.000 0.928 90 Q HN 0.436 nan 8.270 nan 0.000 0.459 91 L N 0.339 121.342 121.223 -0.366 0.000 1.973 91 L HA -0.260 4.081 4.340 0.002 0.000 0.208 91 L C 2.544 179.279 176.870 -0.225 0.000 1.073 91 L CA 1.447 56.090 54.840 -0.329 0.000 0.746 91 L CB -0.563 41.142 42.059 -0.590 0.000 0.891 91 L HN 0.426 nan 8.230 nan 0.000 0.433 92 Q N 0.108 119.762 119.800 -0.243 0.000 2.204 92 Q HA -0.270 4.071 4.340 0.002 0.000 0.220 92 Q C -0.847 174.993 176.000 -0.266 0.000 1.064 92 Q CA 3.271 58.951 55.803 -0.205 0.000 0.946 92 Q CB -1.806 26.827 28.738 -0.175 0.000 1.083 92 Q HN 0.384 nan 8.270 nan 0.000 0.443 93 P HA -0.125 nan 4.420 nan 0.000 0.229 93 P C 0.070 176.978 177.300 -0.654 0.000 1.150 93 P CA 1.060 63.804 63.100 -0.594 0.000 0.765 93 P CB -0.380 30.859 31.700 -0.769 0.000 0.783 94 F N -0.894 118.998 119.950 -0.096 0.000 2.850 94 F HA 0.180 4.709 4.527 0.003 0.000 0.306 94 F C 1.683 177.433 175.800 -0.083 0.000 1.162 94 F CA -0.932 57.015 58.000 -0.087 0.000 1.327 94 F CB -1.116 37.820 39.000 -0.106 0.000 0.953 94 F HN -0.308 nan 8.300 nan 0.000 0.507 95 L N -0.334 120.895 121.223 0.010 0.000 2.205 95 L HA -0.329 4.011 4.340 0.002 0.000 0.249 95 L C 2.034 178.908 176.870 0.007 0.000 1.091 95 L CA 1.427 56.260 54.840 -0.011 0.000 0.847 95 L CB -1.490 40.545 42.059 -0.039 0.000 0.940 95 L HN 0.201 nan 8.230 nan 0.000 0.431 96 K N -2.907 117.494 120.400 0.001 0.000 6.728 96 K HA -0.294 4.027 4.320 0.002 0.000 0.280 96 K C 1.033 177.631 176.600 -0.004 0.000 0.997 96 K CA 1.810 58.096 56.287 -0.000 0.000 0.998 96 K CB -1.900 30.601 32.500 0.001 0.000 0.706 96 K HN 0.277 nan 8.250 nan 0.000 0.789 97 L N 2.668 123.888 121.223 -0.004 0.000 1.958 97 L HA 0.033 4.374 4.340 0.002 0.000 0.211 97 L C 2.033 178.907 176.870 0.005 0.000 1.139 97 L CA 1.779 56.617 54.840 -0.003 0.000 0.815 97 L CB -0.607 41.447 42.059 -0.009 0.000 0.910 97 L HN 0.408 nan 8.230 nan 0.000 0.456 98 K N -0.396 120.014 120.400 0.016 0.000 2.574 98 K HA -0.123 4.197 4.320 0.002 0.000 0.193 98 K C 1.143 177.761 176.600 0.029 0.000 1.035 98 K CA 0.380 56.686 56.287 0.031 0.000 0.982 98 K CB -0.151 32.382 32.500 0.055 0.000 0.795 98 K HN 0.353 nan 8.250 nan 0.000 0.491 99 Q N 1.017 120.824 119.800 0.011 0.000 2.265 99 Q HA 0.034 4.374 4.340 0.002 0.000 0.217 99 Q C 0.654 176.645 176.000 -0.015 0.000 0.916 99 Q CA 0.443 56.243 55.803 -0.006 0.000 0.948 99 Q CB 0.197 28.919 28.738 -0.025 0.000 1.020 99 Q HN 0.223 nan 8.270 nan 0.000 0.462 100 K N -0.431 119.967 120.400 -0.002 0.000 2.078 100 K HA -0.055 4.266 4.320 0.002 0.000 0.203 100 K C 1.635 178.232 176.600 -0.006 0.000 1.043 100 K CA 0.858 57.141 56.287 -0.007 0.000 0.960 100 K CB 0.147 32.649 32.500 0.004 0.000 0.761 100 K HN 0.244 nan 8.250 nan 0.000 0.448 101 Q N 0.947 120.755 119.800 0.013 0.000 2.435 101 Q HA 0.097 4.438 4.340 0.002 0.000 0.207 101 Q C 1.915 177.928 176.000 0.022 0.000 0.956 101 Q CA 0.985 56.802 55.803 0.024 0.000 0.917 101 Q CB -0.093 28.674 28.738 0.048 0.000 0.997 101 Q HN 0.203 nan 8.270 nan 0.000 0.497 102 A N 2.943 125.772 122.820 0.014 0.000 1.865 102 A HA -0.287 4.034 4.320 0.002 0.000 0.217 102 A C 2.104 179.676 177.584 -0.021 0.000 1.191 102 A CA 1.847 53.887 52.037 0.005 0.000 0.623 102 A CB -1.077 17.907 19.000 -0.027 0.000 0.826 102 A HN 0.627 nan 8.150 nan 0.000 0.444 103 N N -0.163 118.509 118.700 -0.047 0.000 2.058 103 N HA -0.141 4.600 4.740 0.002 0.000 0.191 103 N C 1.881 177.331 175.510 -0.101 0.000 1.037 103 N CA 1.580 54.584 53.050 -0.077 0.000 0.848 103 N CB -0.243 38.191 38.487 -0.089 0.000 1.021 103 N HN 0.452 nan 8.380 nan 0.000 0.422 104 L N 0.881 122.052 121.223 -0.086 0.000 2.089 104 L HA -0.205 4.135 4.340 0.002 0.000 0.213 104 L C 2.458 179.275 176.870 -0.089 0.000 1.079 104 L CA 1.054 55.828 54.840 -0.109 0.000 0.758 104 L CB -0.240 41.809 42.059 -0.015 0.000 0.891 104 L HN 0.108 nan 8.230 nan 0.000 0.433 105 V N -1.184 118.719 119.914 -0.019 0.000 2.283 105 V HA -0.240 3.881 4.120 0.002 0.000 0.243 105 V C 2.270 178.361 176.094 -0.004 0.000 1.039 105 V CA 0.937 63.251 62.300 0.023 0.000 1.016 105 V CB -0.419 31.447 31.823 0.072 0.000 0.650 105 V HN 0.256 nan 8.190 nan 0.000 0.449 106 L N 0.146 121.357 121.223 -0.019 0.000 2.129 106 L HA -0.205 4.136 4.340 0.002 0.000 0.212 106 L C 2.326 179.154 176.870 -0.071 0.000 1.087 106 L CA 1.862 56.689 54.840 -0.022 0.000 0.757 106 L CB -1.227 40.810 42.059 -0.036 0.000 0.896 106 L HN 0.376 nan 8.230 nan 0.000 0.434 107 K N -0.654 119.649 120.400 -0.161 0.000 1.985 107 K HA -0.130 4.191 4.320 0.002 0.000 0.210 107 K C 2.039 178.516 176.600 -0.205 0.000 1.047 107 K CA 1.304 57.417 56.287 -0.289 0.000 0.932 107 K CB -0.099 32.034 32.500 -0.611 0.000 0.716 107 K HN 0.219 nan 8.250 nan 0.000 0.439 108 I N 1.244 121.731 120.570 -0.139 0.000 2.208 108 I HA -0.269 3.902 4.170 0.002 0.000 0.245 108 I C 1.848 178.004 176.117 0.066 0.000 1.097 108 I CA 1.367 62.709 61.300 0.070 0.000 1.363 108 I CB -0.552 37.547 38.000 0.165 0.000 1.051 108 I HN 0.182 nan 8.210 nan 0.000 0.413 109 I N 0.646 121.239 120.570 0.038 0.000 3.384 109 I HA -0.147 4.024 4.170 0.002 0.000 0.310 109 I C 0.511 176.637 176.117 0.015 0.000 1.279 109 I CA 0.899 62.224 61.300 0.041 0.000 1.283 109 I CB -0.641 37.394 38.000 0.059 0.000 1.011 109 I HN 0.309 nan 8.210 nan 0.000 0.566 110 E N -0.368 119.842 120.200 0.016 0.000 2.433 110 E HA 0.363 4.714 4.350 0.002 0.000 0.273 110 E C -0.581 176.042 176.600 0.037 0.000 0.950 110 E CA -0.901 55.503 56.400 0.007 0.000 0.796 110 E CB 1.128 30.819 29.700 -0.015 0.000 1.330 110 E HN 0.052 nan 8.360 nan 0.000 0.455 111 Q N 1.014 120.830 119.800 0.027 0.000 2.394 111 Q HA -0.199 4.142 4.340 0.002 0.000 0.369 111 Q C -0.451 175.588 176.000 0.064 0.000 1.312 111 Q CA 0.398 56.226 55.803 0.042 0.000 1.155 111 Q CB -1.507 27.260 28.738 0.049 0.000 1.311 111 Q HN 0.307 nan 8.270 nan 0.000 0.315 112 L N -0.563 120.691 121.223 0.051 0.000 2.709 112 L HA 0.615 4.955 4.340 0.002 0.000 0.236 112 L C -1.966 174.928 176.870 0.040 0.000 1.266 112 L CA -1.759 53.116 54.840 0.058 0.000 0.987 112 L CB -0.282 41.815 42.059 0.064 0.000 1.306 112 L HN 0.028 nan 8.230 nan 0.000 0.467 124 E N 0.495 120.597 120.200 -0.164 0.000 3.912 124 E HA -0.208 4.143 4.350 0.002 0.000 0.335 124 E C 0.193 176.562 176.600 -0.386 0.000 0.654 124 E CA 1.656 57.870 56.400 -0.310 0.000 1.177 124 E CB -0.970 28.662 29.700 -0.113 0.000 1.650 124 E HN 0.526 nan 8.360 nan 0.000 0.430 125 V N -1.426 118.396 119.914 -0.153 0.000 2.785 125 V HA 0.414 4.535 4.120 0.002 0.000 0.300 125 V C 1.598 177.616 176.094 -0.126 0.000 1.062 125 V CA -0.560 61.716 62.300 -0.039 0.000 1.029 125 V CB 1.058 32.906 31.823 0.041 0.000 1.024 125 V HN 0.955 nan 8.190 nan 0.000 0.477 126 C N 1.202 120.479 119.300 -0.038 0.000 3.744 126 C HA -0.127 4.334 4.460 0.002 0.000 0.290 126 C C 1.152 176.057 174.990 -0.140 0.000 1.385 126 C CA 0.708 59.712 59.018 -0.024 0.000 2.099 126 C CB -3.560 24.204 27.740 0.040 0.000 1.359 126 C HN 1.860 nan 8.230 nan 0.000 0.629 127 T N -6.015 108.324 114.554 -0.358 0.000 3.029 127 T HA 0.162 4.513 4.350 0.002 0.000 0.256 127 T C 0.960 175.479 174.700 -0.302 0.000 0.914 127 T CA 0.714 62.571 62.100 -0.404 0.000 0.880 127 T CB -0.480 68.035 68.868 -0.589 0.000 1.246 127 T HN 0.796 nan 8.240 nan 0.000 0.523 128 W N 1.969 123.283 121.300 0.024 0.000 2.402 128 W HA 0.116 4.777 4.660 0.002 0.000 0.286 128 W C 2.258 178.789 176.519 0.020 0.000 1.221 128 W CA 0.124 57.482 57.345 0.022 0.000 1.257 128 W CB -0.686 28.788 29.460 0.024 0.000 1.120 128 W HN 0.017 nan 8.180 nan 0.000 0.551 129 V N 1.108 121.150 119.914 0.213 0.000 2.250 129 V HA -0.374 3.746 4.120 0.002 0.000 0.250 129 V C 2.054 178.197 176.094 0.081 0.000 1.060 129 V CA 2.352 64.729 62.300 0.128 0.000 1.030 129 V CB -0.876 30.997 31.823 0.083 0.000 0.643 129 V HN 0.168 nan 8.190 nan 0.000 0.445 130 D N -0.974 119.452 120.400 0.043 0.000 2.144 130 D HA -0.201 4.440 4.640 0.002 0.000 0.199 130 D C 2.225 178.552 176.300 0.045 0.000 0.984 130 D CA 1.371 55.384 54.000 0.022 0.000 0.834 130 D CB -0.198 40.596 40.800 -0.009 0.000 0.955 130 D HN 0.547 nan 8.370 nan 0.000 0.465 131 Q N 0.295 120.140 119.800 0.075 0.000 2.297 131 Q HA -0.110 4.231 4.340 0.002 0.000 0.208 131 Q C 1.232 177.289 176.000 0.094 0.000 0.981 131 Q CA 0.557 56.419 55.803 0.098 0.000 0.876 131 Q CB 0.006 28.848 28.738 0.173 0.000 0.921 131 Q HN 0.324 nan 8.270 nan 0.000 0.446 132 I N 1.570 122.199 120.570 0.097 0.000 3.648 132 I HA 0.040 4.211 4.170 0.002 0.000 0.305 132 I C 0.060 176.209 176.117 0.053 0.000 1.345 132 I CA -0.442 60.906 61.300 0.079 0.000 1.325 132 I CB -0.157 37.897 38.000 0.090 0.000 1.188 132 I HN 0.057 nan 8.210 nan 0.000 0.460 133 A N 2.299 125.145 122.820 0.043 0.000 2.906 133 A HA 0.502 4.823 4.320 0.002 0.000 0.289 133 A C 1.058 178.657 177.584 0.024 0.000 1.675 133 A CA -0.190 51.863 52.037 0.027 0.000 1.372 133 A CB -0.375 18.637 19.000 0.022 0.000 1.091 133 A HN 0.523 nan 8.150 nan 0.000 0.579 134 A N 2.470 125.305 122.820 0.024 0.000 3.260 134 A HA 0.543 4.864 4.320 0.002 0.000 0.268 134 A C 0.744 178.336 177.584 0.013 0.000 1.491 134 A CA -0.262 51.787 52.037 0.020 0.000 1.181 134 A CB -1.029 17.986 19.000 0.025 0.000 1.137 134 A HN 1.442 nan 8.150 nan 0.000 0.642 135 L N -1.561 119.668 121.223 0.009 0.000 4.192 135 L HA -0.182 4.159 4.340 0.002 0.000 0.403 135 L C -0.537 176.334 176.870 0.002 0.000 1.163 135 L CA -0.100 54.742 54.840 0.004 0.000 0.937 135 L CB -1.960 40.100 42.059 0.001 0.000 2.134 135 L HN 0.566 nan 8.230 nan 0.000 0.754 136 N N 1.306 120.008 118.700 0.004 0.000 2.422 136 N HA 0.383 5.124 4.740 0.002 0.000 0.266 136 N C -0.301 175.205 175.510 -0.006 0.000 1.007 136 N CA -0.146 52.903 53.050 -0.000 0.000 0.941 136 N CB 1.319 39.808 38.487 0.005 0.000 1.115 136 N HN 0.121 nan 8.380 nan 0.000 0.492 137 D N 0.689 121.082 120.400 -0.012 0.000 2.198 137 D HA 0.437 5.078 4.640 0.002 0.000 0.245 137 D C -0.017 176.266 176.300 -0.029 0.000 1.079 137 D CA 0.151 54.140 54.000 -0.018 0.000 0.854 137 D CB 0.779 41.570 40.800 -0.016 0.000 1.148 137 D HN 0.337 nan 8.370 nan 0.000 0.456 138 S N 0.000 115.679 115.700 -0.035 0.000 2.498 138 S HA 0.000 4.471 4.470 0.002 0.000 0.327 138 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 138 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517