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 2w2x_1_B DATA FIRST_RESID 2 DATA SEQUENCE QAIKCVVVGD VAVGKTCLLI SYTTNAFPGE YIPTVFDNYS ANVXXXXXXV DATA SEQUENCE NLGLWDTAGQ EDYDRLRPLS YPQTDVFLIC FSLVSPASYE NVRAKWFPEV DATA SEQUENCE RHHCPSTPII LVGTKLDLRD DKDTIEKLKE KKLAPITYPQ GLALAKEIDS DATA SEQUENCE VKYLECSALT QRGLKTVFDE AIRAVL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.020 176.000 0.033 0.000 1.003 2 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 2 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 3 A N 2.199 125.040 122.820 0.035 0.000 2.450 3 A HA 0.825 5.144 4.320 -0.001 0.000 0.255 3 A C 0.040 177.653 177.584 0.049 0.000 1.096 3 A CA -0.005 52.060 52.037 0.047 0.000 0.778 3 A CB 0.123 19.154 19.000 0.052 0.000 1.031 3 A HN 1.047 nan 8.150 nan 0.000 0.494 4 I N 2.517 123.125 120.570 0.062 0.000 2.447 4 I HA 0.282 4.451 4.170 -0.001 0.000 0.287 4 I C 0.074 176.243 176.117 0.086 0.000 1.023 4 I CA -0.390 60.945 61.300 0.059 0.000 1.083 4 I CB 1.883 39.919 38.000 0.060 0.000 1.245 4 I HN 0.680 nan 8.210 nan 0.000 0.434 5 K N 5.794 126.229 120.400 0.060 0.000 2.183 5 K HA 0.526 4.845 4.320 -0.001 0.000 0.274 5 K C -1.360 175.245 176.600 0.008 0.000 1.009 5 K CA -0.336 56.002 56.287 0.086 0.000 0.888 5 K CB 1.600 34.090 32.500 -0.017 0.000 1.078 5 K HN 0.693 nan 8.250 nan 0.000 0.459 6 C N 4.928 124.300 119.300 0.120 0.000 2.431 6 C HA 0.602 5.061 4.460 -0.001 0.000 0.321 6 C C -1.113 173.949 174.990 0.120 0.000 1.202 6 C CA -0.482 58.572 59.018 0.061 0.000 1.398 6 C CB 0.545 28.382 27.740 0.162 0.000 2.047 6 C HN 0.579 nan 8.230 nan 0.000 0.465 7 V N 6.340 126.197 119.914 -0.095 0.000 2.555 7 V HA 0.571 4.690 4.120 -0.001 0.000 0.302 7 V C -0.328 175.886 176.094 0.201 0.000 1.038 7 V CA -0.483 61.856 62.300 0.066 0.000 0.887 7 V CB 1.879 33.662 31.823 -0.067 0.000 0.991 7 V HN 0.700 nan 8.190 nan 0.000 0.434 8 V N 5.536 125.606 119.914 0.260 0.000 2.334 8 V HA 0.585 4.704 4.120 -0.001 0.000 0.281 8 V C -0.047 176.133 176.094 0.143 0.000 1.016 8 V CA -0.448 61.968 62.300 0.194 0.000 0.832 8 V CB 1.380 33.310 31.823 0.178 0.000 0.999 8 V HN 0.755 nan 8.190 nan 0.000 0.439 9 V N 2.052 121.998 119.914 0.054 0.000 3.113 9 V HA 1.166 5.285 4.120 -0.001 0.000 0.316 9 V C 0.105 175.832 176.094 -0.612 0.000 1.125 9 V CA -0.104 62.074 62.300 -0.203 0.000 1.026 9 V CB 1.689 33.479 31.823 -0.055 0.000 1.080 9 V HN 1.495 nan 8.190 nan 0.000 0.444 10 G N 0.766 108.685 108.800 -1.469 0.000 2.333 10 G HA2 0.252 4.211 3.960 -0.001 0.000 0.330 10 G HA3 0.252 4.211 3.960 -0.001 0.000 0.330 10 G C -1.472 172.989 174.900 -0.732 0.000 1.465 10 G CA -0.556 43.655 45.100 -1.483 0.000 0.996 10 G HN 1.019 nan 8.290 nan 0.000 0.655 11 D N -0.583 119.801 120.400 -0.027 0.000 2.443 11 D HA 0.288 4.928 4.640 -0.001 0.000 0.234 11 D C 1.392 177.831 176.300 0.232 0.000 1.172 11 D CA 0.142 54.381 54.000 0.399 0.000 0.878 11 D CB 0.987 42.033 40.800 0.411 0.000 1.204 11 D HN 0.445 nan 8.370 nan 0.000 0.453 12 V N 1.814 121.898 119.914 0.284 0.000 2.790 12 V HA 0.048 4.167 4.120 -0.001 0.000 0.304 12 V C 1.326 177.520 176.094 0.167 0.000 1.142 12 V CA 1.150 63.588 62.300 0.230 0.000 1.282 12 V CB 0.170 32.132 31.823 0.231 0.000 0.877 12 V HN 0.871 nan 8.190 nan 0.000 0.504 13 A N 2.881 125.796 122.820 0.159 0.000 2.829 13 A HA -0.180 4.139 4.320 -0.001 0.000 0.267 13 A C 1.306 178.897 177.584 0.011 0.000 1.370 13 A CA 1.401 53.454 52.037 0.027 0.000 0.900 13 A CB -2.153 16.780 19.000 -0.111 0.000 1.044 13 A HN 2.099 nan 8.150 nan 0.000 0.691 14 V N -3.359 116.589 119.914 0.057 0.000 3.305 14 V HA 0.425 4.544 4.120 -0.001 0.000 0.269 14 V C 1.820 177.924 176.094 0.016 0.000 1.157 14 V CA 1.376 63.701 62.300 0.042 0.000 1.157 14 V CB -0.746 31.108 31.823 0.053 0.000 0.772 14 V HN 2.526 nan 8.190 nan 0.000 0.498 15 G N 0.259 109.075 108.800 0.026 0.000 2.141 15 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.195 15 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.195 15 G C 0.496 175.412 174.900 0.027 0.000 1.012 15 G CA 0.375 45.493 45.100 0.030 0.000 0.696 15 G HN 0.515 nan 8.290 nan 0.000 0.508 16 K N -0.492 119.929 120.400 0.035 0.000 2.026 16 K HA -0.060 4.260 4.320 -0.001 0.000 0.208 16 K C 2.616 179.252 176.600 0.060 0.000 1.048 16 K CA 1.873 58.185 56.287 0.043 0.000 0.929 16 K CB -0.262 32.265 32.500 0.045 0.000 0.713 16 K HN 0.359 nan 8.250 nan 0.000 0.439 17 T N 1.061 115.651 114.554 0.059 0.000 2.708 17 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 17 T C 2.218 176.877 174.700 -0.069 0.000 1.037 17 T CA 1.319 63.439 62.100 0.033 0.000 1.146 17 T CB -0.523 68.376 68.868 0.051 0.000 0.865 17 T HN 0.290 nan 8.240 nan 0.000 0.435 18 C N 1.046 120.285 119.300 -0.102 0.000 2.413 18 C HA -0.022 4.437 4.460 -0.001 0.000 0.276 18 C C 2.651 177.600 174.990 -0.069 0.000 1.248 18 C CA 0.266 59.153 59.018 -0.218 0.000 1.742 18 C CB -1.496 26.048 27.740 -0.325 0.000 2.017 18 C HN 0.499 nan 8.230 nan 0.000 0.481 19 L N 0.484 121.721 121.223 0.025 0.000 1.989 19 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 19 L C 2.438 179.417 176.870 0.181 0.000 1.071 19 L CA 1.908 56.821 54.840 0.121 0.000 0.749 19 L CB -0.450 41.670 42.059 0.101 0.000 0.890 19 L HN 0.309 nan 8.230 nan 0.000 0.431 20 L N -0.933 120.340 121.223 0.084 0.000 2.046 20 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 20 L C 2.875 179.575 176.870 -0.284 0.000 1.077 20 L CA 1.550 56.347 54.840 -0.070 0.000 0.747 20 L CB -0.979 40.966 42.059 -0.189 0.000 0.896 20 L HN 0.447 nan 8.230 nan 0.000 0.432 21 I N -0.843 119.529 120.570 -0.330 0.000 2.202 21 I HA -0.173 3.996 4.170 -0.001 0.000 0.242 21 I C 2.891 178.911 176.117 -0.163 0.000 1.091 21 I CA 2.323 63.423 61.300 -0.334 0.000 1.368 21 I CB -1.660 36.164 38.000 -0.294 0.000 1.058 21 I HN 0.401 nan 8.210 nan 0.000 0.410 22 S N -1.290 114.376 115.700 -0.057 0.000 2.399 22 S HA -0.247 4.222 4.470 -0.001 0.000 0.231 22 S C 2.150 176.807 174.600 0.095 0.000 1.022 22 S CA 1.748 59.985 58.200 0.060 0.000 0.983 22 S CB -0.789 62.515 63.200 0.173 0.000 0.803 22 S HN 0.921 nan 8.310 nan 0.000 0.480 23 Y N 2.644 122.917 120.300 -0.044 0.000 2.314 23 Y HA -0.030 4.520 4.550 -0.001 0.000 0.294 23 Y C 2.753 178.549 175.900 -0.172 0.000 1.119 23 Y CA 1.934 59.988 58.100 -0.077 0.000 1.179 23 Y CB -0.444 37.949 38.460 -0.111 0.000 1.025 23 Y HN 0.360 nan 8.280 nan 0.000 0.541 24 T N -3.749 110.606 114.554 -0.331 0.000 3.009 24 T HA -0.046 4.303 4.350 -0.001 0.000 0.258 24 T C 1.516 176.050 174.700 -0.276 0.000 1.063 24 T CA 1.268 63.123 62.100 -0.407 0.000 1.139 24 T CB -0.756 67.915 68.868 -0.328 0.000 0.890 24 T HN 0.390 nan 8.240 nan 0.000 0.471 25 T N -1.226 113.210 114.554 -0.197 0.000 3.084 25 T HA 0.259 4.608 4.350 -0.001 0.000 0.270 25 T C 0.563 175.211 174.700 -0.086 0.000 1.008 25 T CA 0.025 62.047 62.100 -0.132 0.000 0.900 25 T CB -0.952 67.851 68.868 -0.108 0.000 1.084 25 T HN 0.496 nan 8.240 nan 0.000 0.538 26 N N 0.924 119.584 118.700 -0.067 0.000 2.620 26 N HA -0.201 4.538 4.740 -0.001 0.000 0.247 26 N C 0.044 175.565 175.510 0.018 0.000 1.183 26 N CA 0.605 53.649 53.050 -0.010 0.000 0.768 26 N CB -1.112 37.360 38.487 -0.025 0.000 1.158 26 N HN 0.807 nan 8.380 nan 0.000 0.569 27 A N 0.044 122.871 122.820 0.011 0.000 2.342 27 A HA 0.660 4.979 4.320 -0.001 0.000 0.323 27 A C -0.823 176.811 177.584 0.083 0.000 1.125 27 A CA -0.539 51.525 52.037 0.045 0.000 0.785 27 A CB 0.790 19.795 19.000 0.009 0.000 1.221 27 A HN 0.234 nan 8.150 nan 0.000 0.463 28 F N 3.979 123.921 119.950 -0.012 0.000 2.405 28 F HA 0.594 5.121 4.527 -0.001 0.000 0.355 28 F C -2.000 173.802 175.800 0.003 0.000 1.121 28 F CA -1.829 56.169 58.000 -0.003 0.000 1.112 28 F CB 1.135 40.137 39.000 0.003 0.000 1.126 28 F HN 0.378 nan 8.300 nan 0.000 0.481 29 P HA 0.405 nan 4.420 nan 0.000 0.280 29 P C -0.489 176.711 177.300 -0.166 0.000 1.244 29 P CA -0.434 62.525 63.100 -0.236 0.000 0.784 29 P CB 1.373 32.913 31.700 -0.267 0.000 0.913 30 G N 1.212 110.027 108.800 0.026 0.000 4.613 30 G HA2 0.235 4.194 3.960 -0.001 0.000 0.232 30 G HA3 0.235 4.194 3.960 -0.001 0.000 0.232 30 G C 0.054 175.002 174.900 0.081 0.000 0.947 30 G CA -0.229 44.933 45.100 0.104 0.000 0.715 30 G HN 0.503 nan 8.290 nan 0.000 0.518 31 E N -1.005 119.221 120.200 0.044 0.000 3.213 31 E HA -0.338 4.011 4.350 -0.001 0.000 0.374 31 E C 0.215 176.872 176.600 0.096 0.000 1.500 31 E CA 1.480 57.903 56.400 0.038 0.000 1.497 31 E CB -0.807 28.906 29.700 0.021 0.000 1.692 31 E HN 0.581 nan 8.360 nan 0.000 0.494 32 Y N 1.811 122.119 120.300 0.014 0.000 2.717 32 Y HA 0.269 4.819 4.550 -0.001 0.000 0.330 32 Y C 0.182 176.087 175.900 0.008 0.000 1.217 32 Y CA 0.250 58.353 58.100 0.005 0.000 1.506 32 Y CB 0.225 38.702 38.460 0.027 0.000 1.268 32 Y HN 0.209 nan 8.280 nan 0.000 0.561 33 I N 9.132 129.336 120.570 -0.610 0.000 2.493 33 I HA 0.289 4.459 4.170 -0.001 0.000 0.279 33 I C -2.304 173.455 176.117 -0.597 0.000 1.045 33 I CA -2.163 58.817 61.300 -0.534 0.000 1.106 33 I CB 1.354 39.214 38.000 -0.233 0.000 1.216 33 I HN 0.570 nan 8.210 nan 0.000 0.459 34 P HA 0.005 nan 4.420 nan 0.000 0.263 34 P C -0.403 176.812 177.300 -0.142 0.000 1.175 34 P CA 0.332 63.262 63.100 -0.283 0.000 0.761 34 P CB 0.371 32.001 31.700 -0.116 0.000 0.794 35 T N 1.830 116.351 114.554 -0.055 0.000 2.867 35 T HA 0.267 4.616 4.350 -0.001 0.000 0.282 35 T C 1.322 175.954 174.700 -0.114 0.000 1.000 35 T CA -0.568 61.487 62.100 -0.075 0.000 1.042 35 T CB 1.390 70.252 68.868 -0.009 0.000 0.973 35 T HN -0.018 nan 8.240 nan 0.000 0.465 36 V N 1.703 121.459 119.914 -0.263 0.000 2.490 36 V HA 0.376 4.495 4.120 -0.001 0.000 0.238 36 V C -0.034 176.014 176.094 -0.077 0.000 1.056 36 V CA 0.830 62.879 62.300 -0.418 0.000 1.075 36 V CB -0.243 31.337 31.823 -0.406 0.000 0.746 36 V HN 0.913 nan 8.190 nan 0.000 0.479 37 F N -2.057 117.777 119.950 -0.194 0.000 2.713 37 F HA 0.828 5.355 4.527 -0.001 0.000 0.311 37 F C -1.671 174.048 175.800 -0.135 0.000 1.141 37 F CA -1.246 56.691 58.000 -0.104 0.000 0.939 37 F CB 1.331 40.295 39.000 -0.060 0.000 1.325 37 F HN -0.119 nan 8.300 nan 0.000 0.453 38 D N 0.398 120.699 120.400 -0.165 0.000 2.648 38 D HA 0.318 4.957 4.640 -0.001 0.000 0.244 38 D C -1.903 174.102 176.300 -0.492 0.000 1.244 38 D CA -0.621 53.107 54.000 -0.452 0.000 0.772 38 D CB 2.621 43.136 40.800 -0.475 0.000 1.379 38 D HN 0.736 nan 8.370 nan 0.000 0.428 39 N N 0.088 118.329 118.700 -0.765 0.000 2.272 39 N HA 0.627 5.366 4.740 -0.001 0.000 0.305 39 N C -1.398 173.568 175.510 -0.907 0.000 1.103 39 N CA -0.341 52.236 53.050 -0.788 0.000 0.791 39 N CB 1.958 40.025 38.487 -0.701 0.000 1.356 39 N HN 0.250 nan 8.380 nan 0.000 0.486 40 Y N -0.843 119.288 120.300 -0.282 0.000 2.625 40 Y HA 0.648 5.197 4.550 -0.002 0.000 0.338 40 Y C -0.323 175.471 175.900 -0.176 0.000 1.123 40 Y CA -0.962 57.025 58.100 -0.188 0.000 1.046 40 Y CB 2.296 40.676 38.460 -0.133 0.000 1.299 40 Y HN 0.362 nan 8.280 nan 0.000 0.464 41 S N 0.720 116.449 115.700 0.050 0.000 2.564 41 S HA 0.921 5.390 4.470 -0.001 0.000 0.274 41 S C -1.728 172.846 174.600 -0.044 0.000 1.124 41 S CA -0.258 57.932 58.200 -0.016 0.000 0.869 41 S CB 1.431 64.607 63.200 -0.039 0.000 1.105 41 S HN 1.000 nan 8.310 nan 0.000 0.472 42 A N 3.065 125.860 122.820 -0.042 0.000 2.520 42 A HA 0.727 5.046 4.320 -0.001 0.000 0.298 42 A C -1.549 176.015 177.584 -0.033 0.000 1.051 42 A CA -0.964 51.027 52.037 -0.077 0.000 0.690 42 A CB 1.168 20.101 19.000 -0.112 0.000 1.281 42 A HN 0.828 nan 8.150 nan 0.000 0.402 43 N N 0.237 118.910 118.700 -0.044 0.000 2.446 43 N HA 0.600 5.339 4.740 -0.001 0.000 0.265 43 N C -0.212 175.290 175.510 -0.014 0.000 0.975 43 N CA -0.226 52.813 53.050 -0.018 0.000 0.928 43 N CB 2.005 40.480 38.487 -0.021 0.000 1.160 43 N HN 0.903 nan 8.380 nan 0.000 0.495 52 N N 2.567 121.290 118.700 0.039 0.000 2.524 52 N HA 0.542 5.281 4.740 -0.001 0.000 0.261 52 N C -1.417 174.126 175.510 0.054 0.000 0.998 52 N CA -0.391 52.681 53.050 0.037 0.000 0.915 52 N CB 1.489 39.994 38.487 0.029 0.000 1.187 52 N HN 0.613 nan 8.380 nan 0.000 0.507 53 L N 3.571 124.827 121.223 0.055 0.000 2.268 53 L HA 0.604 4.943 4.340 -0.001 0.000 0.289 53 L C 0.512 177.432 176.870 0.083 0.000 1.064 53 L CA -0.300 54.588 54.840 0.080 0.000 0.824 53 L CB 0.307 42.416 42.059 0.084 0.000 1.202 53 L HN 0.663 nan 8.230 nan 0.000 0.433 54 G N 6.280 115.161 108.800 0.136 0.000 2.333 54 G HA2 0.499 4.458 3.960 -0.001 0.000 0.290 54 G HA3 0.499 4.458 3.960 -0.001 0.000 0.290 54 G C -0.843 174.209 174.900 0.253 0.000 1.150 54 G CA -0.448 44.754 45.100 0.170 0.000 0.895 54 G HN 0.546 nan 8.290 nan 0.000 0.444 55 L N 2.260 123.540 121.223 0.095 0.000 2.325 55 L HA 0.451 4.790 4.340 -0.001 0.000 0.281 55 L C -1.108 175.814 176.870 0.087 0.000 1.004 55 L CA -0.800 54.165 54.840 0.209 0.000 0.823 55 L CB 1.889 44.062 42.059 0.190 0.000 1.236 55 L HN 0.518 nan 8.230 nan 0.000 0.415 56 W N 2.532 123.905 121.300 0.122 0.000 2.362 56 W HA 0.314 4.974 4.660 -0.001 0.000 0.316 56 W C -0.073 176.535 176.519 0.148 0.000 1.024 56 W CA -0.624 56.784 57.345 0.105 0.000 1.270 56 W CB 1.061 30.567 29.460 0.078 0.000 1.273 56 W HN 0.278 nan 8.180 nan 0.000 0.424 57 D N 2.431 123.003 120.400 0.286 0.000 2.277 57 D HA 0.256 4.895 4.640 -0.001 0.000 0.249 57 D C 0.240 176.682 176.300 0.237 0.000 1.134 57 D CA 0.236 54.391 54.000 0.258 0.000 0.863 57 D CB 1.139 42.097 40.800 0.263 0.000 1.143 57 D HN 0.323 nan 8.370 nan 0.000 0.458 58 T N 0.174 114.859 114.554 0.217 0.000 2.952 58 T HA 0.772 5.122 4.350 -0.001 0.000 0.286 58 T C -0.022 174.767 174.700 0.148 0.000 1.024 58 T CA -1.002 61.218 62.100 0.200 0.000 1.029 58 T CB 1.489 70.495 68.868 0.229 0.000 1.094 58 T HN 0.344 nan 8.240 nan 0.000 0.515 59 A N 0.360 123.272 122.820 0.154 0.000 2.331 59 A HA 0.658 4.977 4.320 -0.001 0.000 0.283 59 A C 1.418 179.156 177.584 0.258 0.000 1.142 59 A CA -0.270 51.865 52.037 0.164 0.000 0.812 59 A CB 0.193 19.268 19.000 0.124 0.000 1.074 59 A HN 1.162 nan 8.150 nan 0.000 0.497 60 G N 0.754 109.705 108.800 0.252 0.000 2.453 60 G HA2 0.043 4.003 3.960 -0.001 0.000 0.215 60 G HA3 0.043 4.003 3.960 -0.001 0.000 0.215 60 G C 0.644 175.799 174.900 0.426 0.000 1.147 60 G CA 0.135 45.437 45.100 0.337 0.000 0.802 60 G HN 0.798 nan 8.290 nan 0.000 0.535 61 Q N 0.579 120.590 119.800 0.352 0.000 2.315 61 Q HA 0.135 4.474 4.340 -0.001 0.000 0.289 61 Q C 1.368 177.535 176.000 0.278 0.000 1.044 61 Q CA 0.372 56.355 55.803 0.301 0.000 0.920 61 Q CB 0.774 29.695 28.738 0.306 0.000 1.214 61 Q HN 0.715 nan 8.270 nan 0.000 0.392 62 E N 1.709 122.013 120.200 0.173 0.000 2.274 62 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 62 E C 0.086 176.716 176.600 0.050 0.000 0.996 62 E CA 1.317 57.781 56.400 0.107 0.000 0.840 62 E CB 0.057 29.780 29.700 0.038 0.000 0.772 62 E HN 0.624 nan 8.360 nan 0.000 0.491 63 D N 0.892 121.282 120.400 -0.016 0.000 2.172 63 D HA -0.217 4.422 4.640 -0.001 0.000 0.196 63 D C 0.650 176.796 176.300 -0.256 0.000 0.999 63 D CA 1.281 55.170 54.000 -0.185 0.000 0.856 63 D CB -0.346 40.255 40.800 -0.333 0.000 0.934 63 D HN 0.410 nan 8.370 nan 0.000 0.453 64 Y N 0.603 120.956 120.300 0.087 0.000 2.537 64 Y HA 0.085 4.634 4.550 -0.001 0.000 0.303 64 Y C 1.165 177.110 175.900 0.076 0.000 1.176 64 Y CA -0.388 57.762 58.100 0.083 0.000 1.273 64 Y CB 0.185 38.710 38.460 0.108 0.000 1.110 64 Y HN -0.148 nan 8.280 nan 0.000 0.518 65 D N 0.699 121.189 120.400 0.150 0.000 2.221 65 D HA -0.192 4.447 4.640 -0.001 0.000 0.204 65 D C 2.398 178.748 176.300 0.084 0.000 0.982 65 D CA 1.232 55.304 54.000 0.119 0.000 0.857 65 D CB 0.156 40.997 40.800 0.068 0.000 0.934 65 D HN 0.498 nan 8.370 nan 0.000 0.475 66 R N 0.649 121.190 120.500 0.068 0.000 2.119 66 R HA 0.116 4.456 4.340 -0.001 0.000 0.222 66 R C 2.251 178.557 176.300 0.011 0.000 1.088 66 R CA 0.576 56.700 56.100 0.039 0.000 0.984 66 R CB -1.295 29.024 30.300 0.032 0.000 0.884 66 R HN 0.262 nan 8.270 nan 0.000 0.447 67 L N -0.137 121.119 121.223 0.055 0.000 2.005 67 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 67 L C 2.911 179.719 176.870 -0.103 0.000 1.072 67 L CA 1.876 56.718 54.840 0.003 0.000 0.744 67 L CB -0.368 41.760 42.059 0.116 0.000 0.895 67 L HN 0.448 nan 8.230 nan 0.000 0.433 68 R N 0.088 120.554 120.500 -0.056 0.000 2.112 68 R HA -0.211 4.128 4.340 -0.001 0.000 0.242 68 R C -0.634 175.292 176.300 -0.623 0.000 1.137 68 R CA 2.435 58.435 56.100 -0.167 0.000 0.944 68 R CB -1.268 29.055 30.300 0.039 0.000 0.857 68 R HN 0.314 nan 8.270 nan 0.000 0.435 69 P HA -0.101 nan 4.420 nan 0.000 0.225 69 P C 0.778 177.643 177.300 -0.725 0.000 1.148 69 P CA 1.031 63.437 63.100 -1.157 0.000 0.779 69 P CB -0.053 31.177 31.700 -0.784 0.000 0.780 70 L N -1.364 119.592 121.223 -0.445 0.000 2.191 70 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 70 L C 2.059 178.749 176.870 -0.300 0.000 1.103 70 L CA 1.323 55.987 54.840 -0.293 0.000 0.769 70 L CB -0.916 41.007 42.059 -0.228 0.000 0.908 70 L HN -0.004 nan 8.230 nan 0.000 0.438 71 S N -1.525 113.955 115.700 -0.368 0.000 2.489 71 S HA -0.062 4.407 4.470 -0.001 0.000 0.228 71 S C 1.676 176.102 174.600 -0.291 0.000 0.995 71 S CA 0.388 58.397 58.200 -0.319 0.000 0.934 71 S CB -0.144 63.007 63.200 -0.081 0.000 0.771 71 S HN 0.344 nan 8.310 nan 0.000 0.522 72 Y N 1.258 121.439 120.300 -0.198 0.000 2.373 72 Y HA 0.165 4.714 4.550 -0.001 0.000 0.293 72 Y C -1.769 174.042 175.900 -0.148 0.000 1.129 72 Y CA -1.712 56.331 58.100 -0.096 0.000 1.226 72 Y CB -2.297 36.169 38.460 0.010 0.000 1.000 72 Y HN 0.144 nan 8.280 nan 0.000 0.549 73 P HA 0.006 nan 4.420 nan 0.000 0.262 73 P C 0.209 177.431 177.300 -0.131 0.000 1.182 73 P CA 0.901 63.964 63.100 -0.062 0.000 0.761 73 P CB 0.497 32.149 31.700 -0.080 0.000 0.795 74 Q N -1.073 118.678 119.800 -0.081 0.000 2.342 74 Q HA -0.159 4.180 4.340 -0.001 0.000 0.196 74 Q C -0.071 175.848 176.000 -0.134 0.000 0.629 74 Q CA 1.614 57.362 55.803 -0.092 0.000 1.365 74 Q CB -2.896 25.786 28.738 -0.094 0.000 1.406 74 Q HN 0.484 nan 8.270 nan 0.000 0.840 75 T N 1.112 115.549 114.554 -0.195 0.000 2.933 75 T HA 0.007 4.356 4.350 -0.001 0.000 0.306 75 T C 0.859 175.438 174.700 -0.202 0.000 1.045 75 T CA 0.590 62.505 62.100 -0.309 0.000 1.143 75 T CB 0.379 68.911 68.868 -0.560 0.000 1.003 75 T HN 0.106 nan 8.240 nan 0.000 0.540 76 D N 0.938 121.227 120.400 -0.185 0.000 2.379 76 D HA 0.206 4.845 4.640 -0.001 0.000 0.218 76 D C 0.305 176.558 176.300 -0.078 0.000 1.006 76 D CA 0.427 54.375 54.000 -0.087 0.000 0.893 76 D CB 0.565 41.340 40.800 -0.041 0.000 1.019 76 D HN 0.303 nan 8.370 nan 0.000 0.503 77 V N 0.396 120.213 119.914 -0.162 0.000 2.924 77 V HA 0.355 4.474 4.120 -0.001 0.000 0.300 77 V C -1.807 174.158 176.094 -0.215 0.000 1.227 77 V CA -0.783 61.466 62.300 -0.085 0.000 0.954 77 V CB 1.965 33.784 31.823 -0.006 0.000 1.055 77 V HN -0.176 nan 8.190 nan 0.000 0.429 78 F N 5.396 125.354 119.950 0.015 0.000 2.458 78 F HA 0.653 5.180 4.527 -0.001 0.000 0.330 78 F C 0.088 175.898 175.800 0.018 0.000 1.082 78 F CA -0.692 57.315 58.000 0.012 0.000 0.995 78 F CB 1.918 40.907 39.000 -0.017 0.000 1.170 78 F HN 0.219 nan 8.300 nan 0.000 0.478 79 L N 4.981 126.339 121.223 0.225 0.000 2.295 79 L HA 0.455 4.795 4.340 -0.001 0.000 0.281 79 L C -0.672 176.264 176.870 0.111 0.000 1.018 79 L CA -0.372 54.531 54.840 0.104 0.000 0.841 79 L CB 0.982 43.052 42.059 0.018 0.000 1.218 79 L HN 0.491 nan 8.230 nan 0.000 0.424 80 I N 2.587 123.219 120.570 0.104 0.000 2.315 80 I HA 0.265 4.434 4.170 -0.001 0.000 0.291 80 I C -0.184 175.970 176.117 0.061 0.000 1.006 80 I CA -0.228 61.115 61.300 0.071 0.000 1.265 80 I CB 1.444 39.526 38.000 0.136 0.000 1.387 80 I HN 0.589 nan 8.210 nan 0.000 0.475 81 C N 6.728 126.014 119.300 -0.023 0.000 2.435 81 C HA 0.745 5.204 4.460 -0.001 0.000 0.333 81 C C -0.251 174.801 174.990 0.104 0.000 1.202 81 C CA -0.628 58.373 59.018 -0.030 0.000 1.830 81 C CB 0.828 28.510 27.740 -0.098 0.000 2.326 81 C HN 0.682 nan 8.230 nan 0.000 0.507 82 F N 0.025 119.998 119.950 0.038 0.000 2.613 82 F HA 0.692 5.218 4.527 -0.001 0.000 0.310 82 F C -0.241 175.619 175.800 0.101 0.000 1.085 82 F CA -0.766 57.288 58.000 0.090 0.000 0.945 82 F CB 0.934 40.026 39.000 0.154 0.000 1.298 82 F HN 0.436 nan 8.300 nan 0.000 0.455 83 S N 2.525 118.327 115.700 0.171 0.000 2.528 83 S HA 0.283 4.752 4.470 -0.001 0.000 0.277 83 S C 0.903 175.633 174.600 0.216 0.000 1.297 83 S CA -0.659 57.592 58.200 0.084 0.000 1.052 83 S CB 0.443 63.701 63.200 0.097 0.000 0.917 83 S HN 0.826 nan 8.310 nan 0.000 0.492 84 L N 4.332 125.603 121.223 0.080 0.000 2.265 84 L HA -0.043 4.296 4.340 -0.001 0.000 0.215 84 L C 1.497 178.453 176.870 0.143 0.000 1.117 84 L CA 0.827 55.768 54.840 0.169 0.000 0.782 84 L CB -0.348 41.761 42.059 0.082 0.000 0.914 84 L HN 0.797 nan 8.230 nan 0.000 0.441 85 V N -4.662 115.316 119.914 0.106 0.000 2.982 85 V HA 0.281 4.401 4.120 -0.001 0.000 0.368 85 V C 0.332 176.479 176.094 0.088 0.000 1.350 85 V CA -0.125 62.221 62.300 0.077 0.000 1.251 85 V CB 0.234 32.085 31.823 0.046 0.000 1.284 85 V HN 0.227 nan 8.190 nan 0.000 0.533 86 S N 0.648 116.429 115.700 0.136 0.000 2.385 86 S HA 0.525 4.994 4.470 -0.001 0.000 0.191 86 S C -2.287 172.419 174.600 0.176 0.000 1.196 86 S CA -0.558 57.725 58.200 0.139 0.000 1.178 86 S CB 1.798 65.085 63.200 0.145 0.000 1.258 86 S HN 0.241 nan 8.310 nan 0.000 0.430 87 P HA 0.035 nan 4.420 nan 0.000 0.225 87 P C 1.513 178.901 177.300 0.148 0.000 1.148 87 P CA 1.103 64.254 63.100 0.084 0.000 0.779 87 P CB 0.105 31.804 31.700 -0.002 0.000 0.780 88 A N 0.451 123.352 122.820 0.136 0.000 1.858 88 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 88 A C 2.430 180.124 177.584 0.185 0.000 1.190 88 A CA 2.345 54.464 52.037 0.136 0.000 0.617 88 A CB -1.608 17.461 19.000 0.116 0.000 0.827 88 A HN 0.336 nan 8.150 nan 0.000 0.443 89 S N -1.721 114.119 115.700 0.233 0.000 2.419 89 S HA -0.223 4.246 4.470 -0.001 0.000 0.233 89 S C 1.888 176.669 174.600 0.301 0.000 1.016 89 S CA 1.445 59.827 58.200 0.303 0.000 0.974 89 S CB -0.762 62.631 63.200 0.322 0.000 0.786 89 S HN 0.653 nan 8.310 nan 0.000 0.492 90 Y N 2.512 122.856 120.300 0.073 0.000 2.163 90 Y HA -0.002 4.547 4.550 -0.001 0.000 0.288 90 Y C 2.822 178.622 175.900 -0.167 0.000 1.136 90 Y CA 2.179 60.124 58.100 -0.258 0.000 1.147 90 Y CB -0.952 37.308 38.460 -0.333 0.000 0.987 90 Y HN 0.428 nan 8.280 nan 0.000 0.509 91 E N 0.732 121.008 120.200 0.126 0.000 2.077 91 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 91 E C 1.781 178.374 176.600 -0.011 0.000 0.989 91 E CA 1.551 57.972 56.400 0.035 0.000 0.800 91 E CB -1.005 28.749 29.700 0.090 0.000 0.746 91 E HN 0.626 nan 8.360 nan 0.000 0.452 92 N N 0.435 119.177 118.700 0.069 0.000 2.364 92 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 92 N C 2.005 177.588 175.510 0.121 0.000 1.022 92 N CA 1.348 54.442 53.050 0.074 0.000 0.883 92 N CB -0.118 38.461 38.487 0.154 0.000 0.965 92 N HN 0.357 nan 8.380 nan 0.000 0.438 93 V N 1.603 121.620 119.914 0.172 0.000 2.282 93 V HA -0.295 3.825 4.120 -0.001 0.000 0.249 93 V C 2.898 179.034 176.094 0.069 0.000 1.057 93 V CA 2.618 65.026 62.300 0.179 0.000 1.032 93 V CB -0.841 30.946 31.823 -0.061 0.000 0.645 93 V HN 0.460 nan 8.190 nan 0.000 0.447 94 R N -0.389 120.069 120.500 -0.070 0.000 2.093 94 R HA 0.192 4.531 4.340 -0.001 0.000 0.224 94 R C 2.251 178.553 176.300 0.003 0.000 1.101 94 R CA 1.769 57.839 56.100 -0.049 0.000 0.979 94 R CB -1.257 28.963 30.300 -0.132 0.000 0.877 94 R HN 0.621 nan 8.270 nan 0.000 0.441 95 A N 0.578 123.379 122.820 -0.032 0.000 1.832 95 A HA 0.155 4.474 4.320 -0.001 0.000 0.214 95 A C 2.605 180.131 177.584 -0.098 0.000 1.200 95 A CA 2.848 54.852 52.037 -0.056 0.000 0.610 95 A CB -0.711 18.250 19.000 -0.066 0.000 0.842 95 A HN 0.658 nan 8.150 nan 0.000 0.444 96 K N -1.809 118.473 120.400 -0.198 0.000 2.216 96 K HA 0.097 4.416 4.320 -0.001 0.000 0.207 96 K C 1.817 178.258 176.600 -0.266 0.000 1.041 96 K CA 0.797 56.863 56.287 -0.367 0.000 0.966 96 K CB -1.181 30.863 32.500 -0.760 0.000 0.955 96 K HN 0.660 nan 8.250 nan 0.000 0.468 97 W N -0.340 121.001 121.300 0.068 0.000 2.381 97 W HA 0.042 4.701 4.660 -0.001 0.000 0.301 97 W C 1.993 178.532 176.519 0.033 0.000 1.205 97 W CA 0.649 58.032 57.345 0.062 0.000 1.285 97 W CB -0.281 29.230 29.460 0.085 0.000 1.133 97 W HN 0.360 nan 8.180 nan 0.000 0.521 98 F N 1.391 121.412 119.950 0.120 0.000 2.234 98 F HA 0.052 4.578 4.527 -0.001 0.000 0.296 98 F C -0.925 174.858 175.800 -0.029 0.000 1.089 98 F CA 0.449 58.454 58.000 0.009 0.000 1.343 98 F CB -1.643 37.350 39.000 -0.012 0.000 1.040 98 F HN -0.287 nan 8.300 nan 0.000 0.498 99 P HA -0.206 nan 4.420 nan 0.000 0.214 99 P C 1.451 178.662 177.300 -0.148 0.000 1.162 99 P CA 2.081 65.066 63.100 -0.192 0.000 0.879 99 P CB -0.169 31.483 31.700 -0.081 0.000 0.786 100 E N -0.147 120.028 120.200 -0.043 0.000 2.038 100 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 100 E C 1.844 178.470 176.600 0.044 0.000 1.000 100 E CA 1.471 57.928 56.400 0.094 0.000 0.803 100 E CB -0.650 29.145 29.700 0.159 0.000 0.750 100 E HN -0.120 nan 8.360 nan 0.000 0.448 101 V N 1.217 121.023 119.914 -0.181 0.000 2.332 101 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 101 V C 2.604 178.435 176.094 -0.439 0.000 1.055 101 V CA 1.897 63.865 62.300 -0.552 0.000 1.038 101 V CB -0.538 30.809 31.823 -0.793 0.000 0.651 101 V HN 0.278 nan 8.190 nan 0.000 0.450 102 R N -0.848 119.396 120.500 -0.426 0.000 2.115 102 R HA -0.100 4.239 4.340 -0.001 0.000 0.226 102 R C 2.220 178.415 176.300 -0.175 0.000 1.100 102 R CA 1.253 57.128 56.100 -0.375 0.000 0.980 102 R CB -0.946 28.983 30.300 -0.619 0.000 0.875 102 R HN 0.676 nan 8.270 nan 0.000 0.445 103 H N 0.497 119.420 119.070 -0.245 0.000 2.387 103 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 103 H C 1.650 176.817 175.328 -0.268 0.000 1.099 103 H CA 1.867 57.766 56.048 -0.249 0.000 1.315 103 H CB -0.006 29.591 29.762 -0.274 0.000 1.380 103 H HN 0.278 nan 8.280 nan 0.000 0.513 104 H N -1.822 117.123 119.070 -0.209 0.000 2.388 104 H HA 0.202 4.757 4.556 -0.001 0.000 0.304 104 H C 0.460 175.725 175.328 -0.104 0.000 1.049 104 H CA 1.022 56.954 56.048 -0.194 0.000 1.371 104 H CB 0.050 29.810 29.762 -0.003 0.000 1.436 104 H HN 0.241 nan 8.280 nan 0.000 0.544 105 C N 3.003 122.301 119.300 -0.003 0.000 2.787 105 C HA 0.231 4.690 4.460 -0.001 0.000 0.265 105 C C -1.416 173.556 174.990 -0.030 0.000 1.190 105 C CA -1.150 57.881 59.018 0.022 0.000 1.616 105 C CB 0.678 28.505 27.740 0.146 0.000 1.732 105 C HN 0.287 nan 8.230 nan 0.000 0.433 106 P HA -0.094 nan 4.420 nan 0.000 0.226 106 P C 1.294 178.586 177.300 -0.012 0.000 1.146 106 P CA 1.360 64.433 63.100 -0.045 0.000 0.773 106 P CB 0.332 32.016 31.700 -0.028 0.000 0.772 107 S N -2.603 113.108 115.700 0.017 0.000 2.679 107 S HA 0.065 4.534 4.470 -0.001 0.000 0.258 107 S C 0.610 175.246 174.600 0.061 0.000 1.068 107 S CA -0.094 58.127 58.200 0.035 0.000 1.115 107 S CB -0.310 62.907 63.200 0.028 0.000 1.078 107 S HN 0.182 nan 8.310 nan 0.000 0.603 108 T N 2.779 117.388 114.554 0.092 0.000 2.869 108 T HA 0.521 4.870 4.350 -0.001 0.000 0.295 108 T C -2.861 171.929 174.700 0.151 0.000 0.987 108 T CA -1.554 60.619 62.100 0.122 0.000 1.109 108 T CB 0.615 69.575 68.868 0.153 0.000 0.932 108 T HN -0.006 nan 8.240 nan 0.000 0.518 109 P HA 0.184 nan 4.420 nan 0.000 0.264 109 P C -0.527 176.875 177.300 0.171 0.000 1.179 109 P CA 0.071 63.241 63.100 0.118 0.000 0.763 109 P CB 0.278 32.026 31.700 0.080 0.000 0.806 110 I N 3.040 123.707 120.570 0.163 0.000 2.603 110 I HA 0.426 4.596 4.170 -0.001 0.000 0.300 110 I C 0.080 176.274 176.117 0.128 0.000 1.017 110 I CA -0.808 60.604 61.300 0.186 0.000 1.098 110 I CB 1.704 39.825 38.000 0.202 0.000 1.279 110 I HN 0.119 nan 8.210 nan 0.000 0.437 111 I N 5.990 126.631 120.570 0.118 0.000 2.493 111 I HA 0.195 4.364 4.170 -0.001 0.000 0.279 111 I C -0.707 175.456 176.117 0.077 0.000 1.045 111 I CA -0.657 60.685 61.300 0.070 0.000 1.106 111 I CB 1.941 39.950 38.000 0.015 0.000 1.216 111 I HN 0.313 nan 8.210 nan 0.000 0.459 112 L N 8.576 129.875 121.223 0.126 0.000 2.410 112 L HA 0.345 4.684 4.340 -0.001 0.000 0.273 112 L C -0.615 176.353 176.870 0.163 0.000 1.152 112 L CA 0.441 55.407 54.840 0.209 0.000 0.855 112 L CB 0.989 43.228 42.059 0.299 0.000 1.129 112 L HN 0.291 nan 8.230 nan 0.000 0.463 113 V N 4.952 124.905 119.914 0.066 0.000 2.525 113 V HA 0.602 4.721 4.120 -0.001 0.000 0.299 113 V C 0.420 176.249 176.094 -0.442 0.000 1.034 113 V CA -0.420 61.770 62.300 -0.182 0.000 0.863 113 V CB 1.414 33.111 31.823 -0.210 0.000 0.999 113 V HN 0.909 nan 8.190 nan 0.000 0.423 114 G N 2.571 111.034 108.800 -0.562 0.000 2.322 114 G HA2 0.617 4.576 3.960 -0.001 0.000 0.309 114 G HA3 0.617 4.576 3.960 -0.001 0.000 0.309 114 G C -0.002 174.637 174.900 -0.435 0.000 1.121 114 G CA -0.111 44.502 45.100 -0.812 0.000 0.886 114 G HN 0.773 nan 8.290 nan 0.000 0.447 115 T N -1.590 112.738 114.554 -0.377 0.000 2.950 115 T HA 0.667 5.017 4.350 -0.001 0.000 0.288 115 T C 0.605 175.247 174.700 -0.096 0.000 1.035 115 T CA 0.512 62.501 62.100 -0.186 0.000 1.028 115 T CB 1.506 70.291 68.868 -0.138 0.000 1.109 115 T HN 1.845 nan 8.240 nan 0.000 0.514 116 K N 0.061 120.435 120.400 -0.043 0.000 3.251 116 K HA -0.131 4.188 4.320 -0.001 0.000 0.282 116 K C 1.007 177.596 176.600 -0.017 0.000 1.201 116 K CA 1.058 57.338 56.287 -0.012 0.000 0.827 116 K CB -2.846 29.656 32.500 0.003 0.000 1.286 116 K HN 0.909 nan 8.250 nan 0.000 0.503 117 L N 0.597 121.800 121.223 -0.032 0.000 2.197 117 L HA -0.252 4.087 4.340 -0.001 0.000 0.215 117 L C 2.424 179.286 176.870 -0.014 0.000 1.095 117 L CA 2.858 57.684 54.840 -0.023 0.000 0.764 117 L CB -0.153 41.884 42.059 -0.037 0.000 0.897 117 L HN 0.873 nan 8.230 nan 0.000 0.436 118 D N -0.778 119.608 120.400 -0.022 0.000 2.347 118 D HA -0.167 4.472 4.640 -0.001 0.000 0.215 118 D C 1.846 178.133 176.300 -0.021 0.000 0.976 118 D CA 0.613 54.596 54.000 -0.028 0.000 0.884 118 D CB -0.083 40.688 40.800 -0.048 0.000 0.915 118 D HN 0.443 nan 8.370 nan 0.000 0.526 119 L N -0.197 121.019 121.223 -0.011 0.000 2.585 119 L HA 0.182 4.521 4.340 -0.001 0.000 0.226 119 L C 2.448 179.322 176.870 0.007 0.000 1.113 119 L CA -0.344 54.493 54.840 -0.004 0.000 0.876 119 L CB -0.056 42.003 42.059 0.000 0.000 1.072 119 L HN -0.098 nan 8.230 nan 0.000 0.468 120 R N 1.639 122.146 120.500 0.012 0.000 2.115 120 R HA -0.215 4.125 4.340 -0.001 0.000 0.239 120 R C 0.496 176.806 176.300 0.017 0.000 1.133 120 R CA 2.101 58.215 56.100 0.024 0.000 0.935 120 R CB -0.436 29.883 30.300 0.033 0.000 0.853 120 R HN 0.169 nan 8.270 nan 0.000 0.433 121 D N -0.005 120.401 120.400 0.009 0.000 2.722 121 D HA 0.117 4.756 4.640 -0.001 0.000 0.239 121 D C -1.076 175.224 176.300 -0.000 0.000 1.249 121 D CA 0.006 54.009 54.000 0.005 0.000 0.830 121 D CB 0.071 40.872 40.800 0.003 0.000 1.025 121 D HN 0.312 nan 8.370 nan 0.000 0.486 122 D N -0.173 120.227 120.400 0.000 0.000 2.280 122 D HA 0.313 4.952 4.640 -0.001 0.000 0.243 122 D C 1.469 177.768 176.300 -0.001 0.000 1.129 122 D CA -0.247 53.751 54.000 -0.004 0.000 0.848 122 D CB 0.914 41.710 40.800 -0.006 0.000 1.107 122 D HN -0.002 nan 8.370 nan 0.000 0.471 123 K N 2.983 123.381 120.400 -0.003 0.000 2.020 123 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 123 K C 1.403 178.004 176.600 0.000 0.000 1.050 123 K CA 2.278 58.565 56.287 -0.001 0.000 0.929 123 K CB -1.072 31.427 32.500 -0.002 0.000 0.714 123 K HN 0.687 nan 8.250 nan 0.000 0.443 124 D N -0.142 120.258 120.400 -0.001 0.000 2.219 124 D HA -0.067 4.572 4.640 -0.001 0.000 0.205 124 D C 1.929 178.231 176.300 0.003 0.000 0.970 124 D CA 1.639 55.639 54.000 0.001 0.000 0.851 124 D CB -0.439 40.361 40.800 -0.001 0.000 0.943 124 D HN 0.533 nan 8.370 nan 0.000 0.488 125 T N 1.218 115.774 114.554 0.003 0.000 2.770 125 T HA -0.012 4.337 4.350 -0.001 0.000 0.258 125 T C 2.189 176.895 174.700 0.009 0.000 1.039 125 T CA 0.791 62.896 62.100 0.007 0.000 1.143 125 T CB -0.339 68.534 68.868 0.008 0.000 0.866 125 T HN 0.366 nan 8.240 nan 0.000 0.428 126 I N 1.097 121.671 120.570 0.007 0.000 2.423 126 I HA -0.038 4.132 4.170 -0.001 0.000 0.254 126 I C 2.490 178.610 176.117 0.006 0.000 1.151 126 I CA 1.802 63.107 61.300 0.007 0.000 1.421 126 I CB -0.901 37.102 38.000 0.006 0.000 1.079 126 I HN 0.253 nan 8.210 nan 0.000 0.431 127 E N 2.331 122.534 120.200 0.005 0.000 2.007 127 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 127 E C 2.515 179.119 176.600 0.007 0.000 0.999 127 E CA 2.482 58.885 56.400 0.005 0.000 0.811 127 E CB -1.180 28.523 29.700 0.005 0.000 0.762 127 E HN 0.696 nan 8.360 nan 0.000 0.450 128 K N 0.388 120.793 120.400 0.008 0.000 2.063 128 K HA 0.111 4.431 4.320 -0.001 0.000 0.208 128 K C 2.457 179.065 176.600 0.012 0.000 1.048 128 K CA 1.412 57.706 56.287 0.011 0.000 0.928 128 K CB -1.016 31.491 32.500 0.012 0.000 0.713 128 K HN 0.410 nan 8.250 nan 0.000 0.442 129 L N 0.401 121.632 121.223 0.012 0.000 1.970 129 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 129 L C 3.374 180.249 176.870 0.009 0.000 1.071 129 L CA 2.514 57.362 54.840 0.013 0.000 0.751 129 L CB -0.625 41.443 42.059 0.014 0.000 0.889 129 L HN 0.559 nan 8.230 nan 0.000 0.432 130 K N 0.160 120.564 120.400 0.006 0.000 2.113 130 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 130 K C 1.995 178.598 176.600 0.005 0.000 1.047 130 K CA 1.954 58.244 56.287 0.004 0.000 0.928 130 K CB -1.795 30.707 32.500 0.003 0.000 0.716 130 K HN 0.589 nan 8.250 nan 0.000 0.446 131 E N 0.022 120.226 120.200 0.007 0.000 2.401 131 E HA 0.011 4.360 4.350 -0.001 0.000 0.199 131 E C 1.981 178.586 176.600 0.009 0.000 1.023 131 E CA 1.676 58.080 56.400 0.008 0.000 0.859 131 E CB -0.980 28.725 29.700 0.009 0.000 0.780 131 E HN 0.843 nan 8.360 nan 0.000 0.523 132 K N -0.771 119.635 120.400 0.010 0.000 2.440 132 K HA 0.602 4.921 4.320 -0.001 0.000 0.206 132 K C 1.390 177.995 176.600 0.008 0.000 1.025 132 K CA 1.143 57.436 56.287 0.011 0.000 1.135 132 K CB -1.078 31.431 32.500 0.015 0.000 0.856 132 K HN 1.279 nan 8.250 nan 0.000 0.502 133 K N -0.043 120.360 120.400 0.005 0.000 3.071 133 K HA -0.100 4.219 4.320 -0.001 0.000 0.265 133 K C 0.202 176.801 176.600 -0.001 0.000 1.060 133 K CA 1.541 57.829 56.287 0.001 0.000 0.767 133 K CB -2.729 29.771 32.500 0.001 0.000 1.241 133 K HN 0.385 nan 8.250 nan 0.000 0.486 134 L N -1.682 119.541 121.223 0.000 0.000 2.271 134 L HA 0.998 5.337 4.340 -0.001 0.000 0.265 134 L C 0.624 177.489 176.870 -0.008 0.000 1.013 134 L CA -0.677 54.160 54.840 -0.004 0.000 0.820 134 L CB 1.838 43.899 42.059 0.004 0.000 1.352 134 L HN 0.945 nan 8.230 nan 0.000 0.443 135 A N 0.657 123.468 122.820 -0.016 0.000 2.520 135 A HA 0.780 5.099 4.320 -0.001 0.000 0.298 135 A C -2.687 174.885 177.584 -0.021 0.000 1.051 135 A CA -1.195 50.832 52.037 -0.017 0.000 0.690 135 A CB 1.146 20.130 19.000 -0.026 0.000 1.281 135 A HN 0.471 nan 8.150 nan 0.000 0.402 136 P HA 0.058 nan 4.420 nan 0.000 0.266 136 P C -0.182 177.112 177.300 -0.011 0.000 1.180 136 P CA 0.215 63.322 63.100 0.013 0.000 0.765 136 P CB 0.220 31.935 31.700 0.024 0.000 0.806 137 I N 1.651 122.226 120.570 0.007 0.000 2.575 137 I HA 0.106 4.275 4.170 -0.001 0.000 0.285 137 I C 1.305 177.452 176.117 0.051 0.000 1.085 137 I CA 0.283 61.558 61.300 -0.042 0.000 1.403 137 I CB 0.370 38.374 38.000 0.007 0.000 1.409 137 I HN 0.393 nan 8.210 nan 0.000 0.557 138 T N 2.227 116.791 114.554 0.017 0.000 2.952 138 T HA 0.256 4.605 4.350 -0.001 0.000 0.286 138 T C 1.010 175.803 174.700 0.155 0.000 1.024 138 T CA -0.503 61.651 62.100 0.089 0.000 1.029 138 T CB 1.316 70.215 68.868 0.051 0.000 1.094 138 T HN 0.545 nan 8.240 nan 0.000 0.515 139 Y N 2.419 122.792 120.300 0.123 0.000 2.151 139 Y HA -0.018 4.531 4.550 -0.001 0.000 0.284 139 Y C -1.046 174.926 175.900 0.121 0.000 1.166 139 Y CA 1.974 60.190 58.100 0.193 0.000 1.163 139 Y CB -1.355 37.197 38.460 0.154 0.000 0.974 139 Y HN 0.535 nan 8.280 nan 0.000 0.511 140 P HA -0.148 nan 4.420 nan 0.000 0.216 140 P C 1.216 178.418 177.300 -0.163 0.000 1.153 140 P CA 1.980 65.029 63.100 -0.084 0.000 0.844 140 P CB -0.070 31.643 31.700 0.023 0.000 0.787 141 Q N -0.587 119.142 119.800 -0.118 0.000 2.077 141 Q HA -0.135 4.205 4.340 -0.001 0.000 0.206 141 Q C 2.406 178.321 176.000 -0.142 0.000 0.989 141 Q CA 1.964 57.688 55.803 -0.132 0.000 0.853 141 Q CB -1.182 27.430 28.738 -0.211 0.000 0.907 141 Q HN 0.260 nan 8.270 nan 0.000 0.418 142 G N 0.560 109.217 108.800 -0.239 0.000 2.418 142 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 142 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 142 G C 1.318 175.507 174.900 -1.184 0.000 1.158 142 G CA 0.543 45.282 45.100 -0.602 0.000 0.771 142 G HN 0.235 nan 8.290 nan 0.000 0.545 143 L N 1.207 121.826 121.223 -1.007 0.000 2.131 143 L HA 0.137 4.476 4.340 -0.001 0.000 0.210 143 L C 2.935 179.574 176.870 -0.384 0.000 1.092 143 L CA 1.887 56.317 54.840 -0.683 0.000 0.759 143 L CB -0.438 41.311 42.059 -0.516 0.000 0.903 143 L HN 0.242 nan 8.230 nan 0.000 0.435 144 A N -1.459 121.180 122.820 -0.302 0.000 1.975 144 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 144 A C 2.083 179.544 177.584 -0.206 0.000 1.170 144 A CA 1.116 53.040 52.037 -0.188 0.000 0.656 144 A CB -0.677 18.252 19.000 -0.118 0.000 0.821 144 A HN 0.385 nan 8.150 nan 0.000 0.449 145 L N 0.075 121.142 121.223 -0.260 0.000 2.083 145 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 145 L C 2.553 179.229 176.870 -0.324 0.000 1.083 145 L CA 2.042 56.671 54.840 -0.352 0.000 0.752 145 L CB -0.981 40.732 42.059 -0.576 0.000 0.899 145 L HN 0.333 nan 8.230 nan 0.000 0.433 146 A N -0.160 122.484 122.820 -0.294 0.000 1.908 146 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 146 A C 2.584 180.063 177.584 -0.174 0.000 1.181 146 A CA 2.816 54.741 52.037 -0.186 0.000 0.627 146 A CB -1.003 17.931 19.000 -0.109 0.000 0.818 146 A HN 0.467 nan 8.150 nan 0.000 0.445 147 K N -0.061 120.238 120.400 -0.167 0.000 2.002 147 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 147 K C 1.926 178.431 176.600 -0.159 0.000 1.048 147 K CA 1.894 58.103 56.287 -0.129 0.000 0.930 147 K CB -1.028 31.409 32.500 -0.105 0.000 0.714 147 K HN 0.712 nan 8.250 nan 0.000 0.438 148 E N 0.180 120.263 120.200 -0.195 0.000 2.114 148 E HA -0.190 4.160 4.350 -0.001 0.000 0.199 148 E C 1.907 178.314 176.600 -0.322 0.000 1.008 148 E CA 1.897 58.166 56.400 -0.218 0.000 0.810 148 E CB -0.241 29.320 29.700 -0.231 0.000 0.739 148 E HN 0.767 nan 8.360 nan 0.000 0.456 149 I N -2.539 117.743 120.570 -0.479 0.000 3.883 149 I HA 0.124 4.294 4.170 -0.001 0.000 0.326 149 I C 0.017 175.867 176.117 -0.444 0.000 1.283 149 I CA 0.399 61.160 61.300 -0.898 0.000 1.161 149 I CB 0.267 37.460 38.000 -1.345 0.000 1.012 149 I HN -0.086 nan 8.210 nan 0.000 0.421 150 D N 2.494 122.766 120.400 -0.212 0.000 2.723 150 D HA -0.179 4.460 4.640 -0.001 0.000 0.236 150 D C 0.328 176.617 176.300 -0.019 0.000 1.138 150 D CA 0.915 54.874 54.000 -0.068 0.000 0.676 150 D CB -0.858 39.942 40.800 -0.000 0.000 1.069 150 D HN 0.775 nan 8.370 nan 0.000 0.430 151 S N -1.959 113.714 115.700 -0.045 0.000 2.564 151 S HA 0.269 4.739 4.470 -0.001 0.000 0.278 151 S C 1.656 176.281 174.600 0.041 0.000 1.333 151 S CA -0.383 57.831 58.200 0.024 0.000 1.048 151 S CB 1.930 65.147 63.200 0.028 0.000 0.900 151 S HN 0.103 nan 8.310 nan 0.000 0.505 152 V N 2.309 122.259 119.914 0.060 0.000 2.688 152 V HA 0.001 4.120 4.120 -0.001 0.000 0.256 152 V C 1.083 177.209 176.094 0.054 0.000 1.084 152 V CA 2.089 64.421 62.300 0.053 0.000 1.103 152 V CB -1.393 30.463 31.823 0.055 0.000 0.688 152 V HN 0.985 nan 8.190 nan 0.000 0.480 153 K N -1.697 118.744 120.400 0.067 0.000 2.622 153 K HA 0.245 4.564 4.320 -0.001 0.000 0.273 153 K C -2.001 174.682 176.600 0.139 0.000 0.957 153 K CA -0.731 55.606 56.287 0.084 0.000 0.861 153 K CB 1.460 33.989 32.500 0.050 0.000 1.405 153 K HN -0.089 nan 8.250 nan 0.000 0.406 154 Y N 4.365 124.674 120.300 0.014 0.000 2.352 154 Y HA 0.666 5.215 4.550 -0.001 0.000 0.339 154 Y C -1.711 174.215 175.900 0.043 0.000 0.992 154 Y CA -0.622 57.490 58.100 0.020 0.000 1.100 154 Y CB 1.052 39.508 38.460 -0.006 0.000 1.192 154 Y HN 0.456 nan 8.280 nan 0.000 0.458 155 L N 5.880 126.752 121.223 -0.586 0.000 2.455 155 L HA 0.522 4.861 4.340 -0.001 0.000 0.264 155 L C -0.996 175.492 176.870 -0.637 0.000 0.968 155 L CA -0.811 53.736 54.840 -0.488 0.000 0.827 155 L CB 2.577 44.476 42.059 -0.266 0.000 1.317 155 L HN 0.612 nan 8.230 nan 0.000 0.407 156 E N 1.527 121.453 120.200 -0.456 0.000 2.235 156 E HA 0.781 5.130 4.350 -0.001 0.000 0.265 156 E C -1.015 175.465 176.600 -0.200 0.000 0.940 156 E CA -0.749 55.460 56.400 -0.319 0.000 0.819 156 E CB 2.702 32.306 29.700 -0.161 0.000 1.206 156 E HN 0.697 nan 8.360 nan 0.000 0.409 157 C N -0.870 118.334 119.300 -0.159 0.000 3.224 157 C HA 0.649 5.108 4.460 -0.001 0.000 0.348 157 C C -1.098 173.848 174.990 -0.074 0.000 1.242 157 C CA -0.945 58.006 59.018 -0.111 0.000 1.180 157 C CB 0.993 28.653 27.740 -0.133 0.000 1.458 157 C HN 0.646 nan 8.230 nan 0.000 0.485 158 S N 0.643 116.321 115.700 -0.036 0.000 2.552 158 S HA 0.692 5.161 4.470 -0.001 0.000 0.314 158 S C 0.818 175.442 174.600 0.040 0.000 1.099 158 S CA 0.305 58.502 58.200 -0.006 0.000 1.070 158 S CB 1.500 64.687 63.200 -0.021 0.000 0.998 158 S HN 2.188 nan 8.310 nan 0.000 0.474 159 A N 4.782 127.665 122.820 0.105 0.000 2.014 159 A HA 0.080 4.399 4.320 -0.001 0.000 0.218 159 A C 1.856 179.593 177.584 0.256 0.000 1.163 159 A CA 1.063 53.225 52.037 0.209 0.000 0.652 159 A CB -0.589 18.576 19.000 0.275 0.000 0.808 159 A HN 0.902 nan 8.150 nan 0.000 0.449 160 L N -0.186 121.084 121.223 0.080 0.000 2.109 160 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 160 L C 2.580 179.347 176.870 -0.173 0.000 1.086 160 L CA 2.185 56.828 54.840 -0.328 0.000 0.760 160 L CB -0.166 41.526 42.059 -0.612 0.000 0.910 160 L HN 0.546 nan 8.230 nan 0.000 0.437 161 T N -4.899 109.605 114.554 -0.083 0.000 3.040 161 T HA 0.057 4.407 4.350 -0.001 0.000 0.252 161 T C 1.157 175.853 174.700 -0.006 0.000 1.064 161 T CA 0.506 62.575 62.100 -0.053 0.000 1.110 161 T CB 0.283 69.121 68.868 -0.051 0.000 0.921 161 T HN 0.495 nan 8.240 nan 0.000 0.480 162 Q N -0.679 119.134 119.800 0.023 0.000 2.393 162 Q HA -0.167 4.173 4.340 -0.001 0.000 0.211 162 Q C 0.529 176.546 176.000 0.029 0.000 0.653 162 Q CA 0.499 56.332 55.803 0.051 0.000 1.331 162 Q CB -2.031 26.746 28.738 0.065 0.000 1.349 162 Q HN 0.868 nan 8.270 nan 0.000 0.824 163 R N 0.692 121.194 120.500 0.003 0.000 2.480 163 R HA 0.371 4.710 4.340 -0.001 0.000 0.303 163 R C 1.293 177.580 176.300 -0.022 0.000 0.985 163 R CA 1.452 57.545 56.100 -0.012 0.000 1.051 163 R CB -0.884 29.401 30.300 -0.024 0.000 0.935 163 R HN 0.920 nan 8.270 nan 0.000 0.410 164 G N 1.130 109.917 108.800 -0.022 0.000 2.155 164 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.257 164 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.257 164 G C 0.954 175.819 174.900 -0.059 0.000 0.983 164 G CA 0.716 45.787 45.100 -0.047 0.000 0.676 164 G HN 1.014 nan 8.290 nan 0.000 0.528 165 L N 0.607 121.825 121.223 -0.009 0.000 2.007 165 L HA 0.285 4.624 4.340 -0.001 0.000 0.205 165 L C 3.173 180.059 176.870 0.026 0.000 1.073 165 L CA 3.726 58.574 54.840 0.013 0.000 0.744 165 L CB -1.065 41.070 42.059 0.128 0.000 0.898 165 L HN 0.567 nan 8.230 nan 0.000 0.435 166 K N -1.272 119.206 120.400 0.130 0.000 2.127 166 K HA -0.232 4.087 4.320 -0.001 0.000 0.208 166 K C 1.940 178.567 176.600 0.045 0.000 1.047 166 K CA 2.476 58.868 56.287 0.174 0.000 0.927 166 K CB -2.146 30.468 32.500 0.190 0.000 0.716 166 K HN 0.639 nan 8.250 nan 0.000 0.450 167 T N 0.430 114.977 114.554 -0.013 0.000 2.821 167 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 167 T C 2.130 176.754 174.700 -0.127 0.000 1.046 167 T CA 1.221 63.292 62.100 -0.048 0.000 1.139 167 T CB -0.234 68.605 68.868 -0.048 0.000 0.871 167 T HN 0.241 nan 8.240 nan 0.000 0.454 168 V N 0.851 120.614 119.914 -0.251 0.000 2.287 168 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 168 V C 2.092 177.906 176.094 -0.466 0.000 1.053 168 V CA 1.736 63.778 62.300 -0.431 0.000 1.027 168 V CB -0.728 30.668 31.823 -0.711 0.000 0.646 168 V HN 0.408 nan 8.190 nan 0.000 0.447 169 F N 0.942 120.720 119.950 -0.286 0.000 2.219 169 F HA 0.040 4.566 4.527 -0.001 0.000 0.294 169 F C 2.548 178.269 175.800 -0.132 0.000 1.086 169 F CA 1.184 59.010 58.000 -0.290 0.000 1.330 169 F CB -1.296 37.299 39.000 -0.674 0.000 1.047 169 F HN 0.287 nan 8.300 nan 0.000 0.495 170 D N 0.241 120.685 120.400 0.073 0.000 2.310 170 D HA 0.015 4.654 4.640 -0.001 0.000 0.212 170 D C 1.748 178.070 176.300 0.037 0.000 0.965 170 D CA 1.291 55.336 54.000 0.076 0.000 0.879 170 D CB -0.798 40.047 40.800 0.075 0.000 0.921 170 D HN 0.464 nan 8.370 nan 0.000 0.510 171 E N -0.782 119.391 120.200 -0.045 0.000 2.474 171 E HA 0.624 4.974 4.350 -0.001 0.000 0.195 171 E C 2.123 178.722 176.600 -0.002 0.000 1.039 171 E CA 0.911 57.304 56.400 -0.012 0.000 0.881 171 E CB -0.427 29.266 29.700 -0.012 0.000 0.970 171 E HN 0.753 nan 8.360 nan 0.000 0.486 172 A N 0.757 123.569 122.820 -0.013 0.000 1.883 172 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 172 A C 2.370 179.981 177.584 0.046 0.000 1.186 172 A CA 1.573 53.619 52.037 0.015 0.000 0.624 172 A CB -0.341 18.675 19.000 0.028 0.000 0.822 172 A HN 0.499 nan 8.150 nan 0.000 0.444 173 I N -0.882 119.728 120.570 0.065 0.000 2.286 173 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 173 I C 2.684 178.829 176.117 0.047 0.000 1.115 173 I CA 1.214 62.553 61.300 0.064 0.000 1.392 173 I CB -0.180 37.867 38.000 0.079 0.000 1.065 173 I HN 0.259 nan 8.210 nan 0.000 0.418 174 R N 0.323 120.847 120.500 0.040 0.000 2.148 174 R HA -0.039 4.300 4.340 -0.001 0.000 0.227 174 R C 2.227 178.546 176.300 0.031 0.000 1.103 174 R CA 1.125 57.245 56.100 0.033 0.000 0.983 174 R CB -0.334 29.983 30.300 0.029 0.000 0.874 174 R HN 0.326 nan 8.270 nan 0.000 0.451 175 A N 0.342 123.181 122.820 0.032 0.000 2.168 175 A HA -0.016 4.303 4.320 -0.001 0.000 0.215 175 A C 1.967 179.571 177.584 0.034 0.000 1.152 175 A CA 0.829 52.886 52.037 0.034 0.000 0.716 175 A CB 0.095 19.117 19.000 0.037 0.000 0.794 175 A HN 0.085 nan 8.150 nan 0.000 0.465 176 V N -0.744 119.189 119.914 0.033 0.000 2.484 176 V HA 0.183 4.302 4.120 -0.001 0.000 0.236 176 V C 1.754 177.865 176.094 0.028 0.000 1.062 176 V CA 1.039 63.357 62.300 0.030 0.000 1.081 176 V CB -1.186 30.654 31.823 0.029 0.000 0.751 176 V HN 0.531 nan 8.190 nan 0.000 0.484 177 L N 0.000 121.241 121.223 0.030 0.000 2.949 177 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 177 L CA 0.000 54.856 54.840 0.027 0.000 0.813 177 L CB 0.000 42.076 42.059 0.029 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502