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 2xea_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYSITTPSQF VFLSSAWADP IELINLCTNA LGNQFQTQQA RTVVQRQFSE DATA SEQUENCE VWKPSPQVTV RFPDSDFKVY RYNAVLDPLV TALLGAFDTR NRIIEVENQA DATA SEQUENCE NPTTAETLDA TRRVDDATVA IRSAINNLIV ELIRGTGSYN RSSFESSSGL DATA SEQUENCE VWTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.129 174.600 -0.785 0.000 1.055 1 S CA 0.000 57.838 58.200 -0.603 0.000 1.107 1 S CB 0.000 62.889 63.200 -0.518 0.000 0.593 2 Y N 1.823 121.607 120.300 -0.860 0.000 2.480 2 Y HA 0.358 4.908 4.550 0.000 0.000 0.338 2 Y C 1.011 176.724 175.900 -0.311 0.000 1.220 2 Y CA -0.079 57.657 58.100 -0.608 0.000 1.430 2 Y CB 0.795 39.010 38.460 -0.409 0.000 1.311 2 Y HN 0.219 nan 8.280 nan 0.000 0.575 3 S N 4.157 119.789 115.700 -0.115 0.000 2.449 3 S HA 0.553 5.023 4.470 0.000 0.000 0.310 3 S C -0.643 173.946 174.600 -0.018 0.000 1.096 3 S CA -0.659 57.503 58.200 -0.063 0.000 1.095 3 S CB 0.535 63.682 63.200 -0.088 0.000 1.007 3 S HN 0.400 nan 8.310 nan 0.000 0.474 4 I N 2.453 123.019 120.570 -0.007 0.000 2.436 4 I HA 0.305 4.475 4.170 0.000 0.000 0.289 4 I C 0.638 176.700 176.117 -0.093 0.000 1.010 4 I CA -0.401 60.887 61.300 -0.020 0.000 1.098 4 I CB 2.283 40.300 38.000 0.028 0.000 1.266 4 I HN 0.583 nan 8.210 nan 0.000 0.434 5 T N 1.598 116.096 114.554 -0.094 0.000 3.071 5 T HA 0.066 4.416 4.350 0.000 0.000 0.239 5 T C 0.885 175.492 174.700 -0.155 0.000 0.997 5 T CA 0.351 62.380 62.100 -0.120 0.000 1.134 5 T CB 0.179 69.000 68.868 -0.078 0.000 0.928 5 T HN 0.503 nan 8.240 nan 0.000 0.453 6 T N 3.343 117.822 114.554 -0.125 0.000 2.849 6 T HA 0.218 4.568 4.350 0.000 0.000 0.284 6 T C -1.301 173.313 174.700 -0.143 0.000 1.004 6 T CA -1.259 60.772 62.100 -0.115 0.000 1.021 6 T CB 1.253 70.071 68.868 -0.084 0.000 1.013 6 T HN 0.085 nan 8.240 nan 0.000 0.527 7 P HA -0.085 nan 4.420 nan 0.000 0.216 7 P C 1.693 178.945 177.300 -0.079 0.000 1.153 7 P CA 0.970 64.007 63.100 -0.106 0.000 0.848 7 P CB 0.072 31.728 31.700 -0.073 0.000 0.787 8 S N -0.560 115.084 115.700 -0.094 0.000 2.383 8 S HA -0.159 4.311 4.470 0.000 0.000 0.227 8 S C 2.135 176.650 174.600 -0.143 0.000 1.026 8 S CA 1.033 59.159 58.200 -0.123 0.000 0.981 8 S CB -0.664 62.433 63.200 -0.172 0.000 0.818 8 S HN 0.176 nan 8.310 nan 0.000 0.472 9 Q N -0.401 119.334 119.800 -0.109 0.000 2.170 9 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 9 Q C 1.793 177.917 176.000 0.206 0.000 0.976 9 Q CA 1.374 57.154 55.803 -0.040 0.000 0.858 9 Q CB -0.318 28.425 28.738 0.009 0.000 0.907 9 Q HN 0.644 nan 8.270 nan 0.000 0.433 10 F N 0.337 120.296 119.950 0.016 0.000 2.087 10 F HA -0.309 4.219 4.527 0.000 0.000 0.299 10 F C 2.071 177.937 175.800 0.110 0.000 1.100 10 F CA 0.809 58.838 58.000 0.049 0.000 1.226 10 F CB 0.159 39.168 39.000 0.014 0.000 0.983 10 F HN -0.066 nan 8.300 nan 0.000 0.479 11 V N -0.847 119.233 119.914 0.277 0.000 2.759 11 V HA -0.295 3.825 4.120 0.000 0.000 0.256 11 V C 1.662 177.941 176.094 0.309 0.000 1.080 11 V CA 1.025 63.420 62.300 0.159 0.000 1.101 11 V CB -0.882 30.951 31.823 0.016 0.000 0.698 11 V HN 0.217 nan 8.190 nan 0.000 0.477 12 F N 0.085 120.136 119.950 0.168 0.000 2.664 12 F HA 0.036 4.563 4.527 0.000 0.000 0.297 12 F C 1.569 177.551 175.800 0.303 0.000 1.164 12 F CA 0.645 58.802 58.000 0.262 0.000 1.472 12 F CB -0.489 38.754 39.000 0.405 0.000 1.108 12 F HN 0.160 nan 8.300 nan 0.000 0.596 13 L N -2.084 119.345 121.223 0.344 0.000 2.766 13 L HA 0.166 4.506 4.340 0.000 0.000 0.242 13 L C 1.119 178.074 176.870 0.143 0.000 1.136 13 L CA 0.037 55.010 54.840 0.221 0.000 0.933 13 L CB -0.117 41.996 42.059 0.090 0.000 1.241 13 L HN -0.104 nan 8.230 nan 0.000 0.522 14 S N -0.270 115.495 115.700 0.108 0.000 2.645 14 S HA 0.193 4.663 4.470 0.000 0.000 0.266 14 S C 0.802 175.477 174.600 0.125 0.000 1.258 14 S CA -0.348 57.891 58.200 0.065 0.000 0.990 14 S CB 1.209 64.421 63.200 0.020 0.000 0.967 14 S HN 0.176 nan 8.310 nan 0.000 0.556 15 S N 2.463 118.240 115.700 0.128 0.000 4.069 15 S HA 0.400 4.870 4.470 0.000 0.000 0.192 15 S C 0.697 175.413 174.600 0.195 0.000 1.441 15 S CA -0.077 58.224 58.200 0.169 0.000 0.994 15 S CB -0.179 63.090 63.200 0.114 0.000 1.456 15 S HN 0.735 nan 8.310 nan 0.000 0.458 16 A N 0.545 123.477 122.820 0.186 0.000 2.287 16 A HA 0.330 4.650 4.320 0.000 0.000 0.214 16 A C 0.304 178.100 177.584 0.354 0.000 1.228 16 A CA -0.551 51.635 52.037 0.249 0.000 0.939 16 A CB 0.006 19.143 19.000 0.229 0.000 0.992 16 A HN 0.630 nan 8.150 nan 0.000 0.502 17 W N -0.210 121.172 121.300 0.137 0.000 1.979 17 W HA 0.427 5.087 4.660 0.000 0.000 0.359 17 W C 0.562 177.017 176.519 -0.107 0.000 1.354 17 W CA 0.967 58.289 57.345 -0.038 0.000 1.359 17 W CB 0.484 29.931 29.460 -0.023 0.000 1.248 17 W HN 0.402 nan 8.180 nan 0.000 0.641 18 A N 0.638 123.586 122.820 0.212 0.000 2.610 18 A HA 0.452 4.772 4.320 0.000 0.000 0.291 18 A C -1.793 175.792 177.584 0.003 0.000 1.086 18 A CA -0.867 51.095 52.037 -0.124 0.000 0.677 18 A CB 1.231 19.928 19.000 -0.504 0.000 1.278 18 A HN 0.415 nan 8.150 nan 0.000 0.414 19 D N 1.299 121.660 120.400 -0.064 0.000 2.181 19 D HA 0.497 5.138 4.640 0.000 0.000 0.248 19 D C -1.568 174.704 176.300 -0.048 0.000 1.020 19 D CA -1.466 52.520 54.000 -0.024 0.000 0.891 19 D CB 1.689 42.470 40.800 -0.032 0.000 1.187 19 D HN 0.200 nan 8.370 nan 0.000 0.443 20 P HA -0.029 nan 4.420 nan 0.000 0.216 20 P C 1.683 178.968 177.300 -0.025 0.000 1.153 20 P CA 0.730 63.824 63.100 -0.011 0.000 0.844 20 P CB 0.627 32.345 31.700 0.029 0.000 0.787 21 I N 0.376 120.939 120.570 -0.012 0.000 2.286 21 I HA -0.214 3.956 4.170 0.000 0.000 0.248 21 I C 2.511 178.605 176.117 -0.038 0.000 1.115 21 I CA 1.502 62.790 61.300 -0.019 0.000 1.392 21 I CB -0.697 37.297 38.000 -0.009 0.000 1.065 21 I HN -0.019 nan 8.210 nan 0.000 0.418 22 E N 0.440 120.611 120.200 -0.048 0.000 2.110 22 E HA -0.245 4.105 4.350 0.000 0.000 0.193 22 E C 2.131 178.667 176.600 -0.106 0.000 0.988 22 E CA 1.087 57.445 56.400 -0.069 0.000 0.804 22 E CB -0.126 29.530 29.700 -0.073 0.000 0.745 22 E HN 0.328 nan 8.360 nan 0.000 0.458 23 L N 1.114 122.259 121.223 -0.129 0.000 2.027 23 L HA -0.118 4.222 4.340 0.000 0.000 0.206 23 L C 2.098 178.901 176.870 -0.111 0.000 1.074 23 L CA 1.413 56.157 54.840 -0.159 0.000 0.745 23 L CB -0.173 41.780 42.059 -0.178 0.000 0.898 23 L HN 0.080 nan 8.230 nan 0.000 0.433 24 I N -0.388 120.141 120.570 -0.069 0.000 2.252 24 I HA -0.278 3.893 4.170 0.000 0.000 0.245 24 I C 1.975 178.073 176.117 -0.032 0.000 1.102 24 I CA 1.233 62.510 61.300 -0.039 0.000 1.385 24 I CB -0.585 37.400 38.000 -0.025 0.000 1.064 24 I HN 0.345 nan 8.210 nan 0.000 0.414 25 N N 0.996 119.674 118.700 -0.036 0.000 2.166 25 N HA -0.177 4.563 4.740 0.000 0.000 0.186 25 N C 1.699 177.189 175.510 -0.034 0.000 1.019 25 N CA 0.938 53.971 53.050 -0.028 0.000 0.856 25 N CB -0.411 38.060 38.487 -0.027 0.000 0.993 25 N HN 0.197 nan 8.380 nan 0.000 0.426 26 L N 0.604 121.790 121.223 -0.062 0.000 1.990 26 L HA -0.214 4.126 4.340 0.000 0.000 0.213 26 L C 1.953 178.794 176.870 -0.048 0.000 1.072 26 L CA 1.756 56.548 54.840 -0.079 0.000 0.755 26 L CB -1.003 40.958 42.059 -0.163 0.000 0.889 26 L HN 0.198 nan 8.230 nan 0.000 0.432 27 C N -0.732 118.541 119.300 -0.046 0.000 2.401 27 C HA -0.178 4.282 4.460 0.000 0.000 0.276 27 C C 2.598 177.629 174.990 0.069 0.000 1.233 27 C CA 1.510 60.541 59.018 0.021 0.000 1.753 27 C CB -1.567 26.199 27.740 0.044 0.000 2.029 27 C HN 0.691 nan 8.230 nan 0.000 0.478 28 T N 0.519 115.098 114.554 0.042 0.000 2.896 28 T HA -0.084 4.266 4.350 0.000 0.000 0.263 28 T C 1.553 176.287 174.700 0.057 0.000 1.050 28 T CA 1.323 63.452 62.100 0.048 0.000 1.140 28 T CB -0.353 68.531 68.868 0.028 0.000 0.877 28 T HN 0.474 nan 8.240 nan 0.000 0.457 29 N N 1.274 119.998 118.700 0.040 0.000 2.216 29 N HA 0.121 4.861 4.740 0.000 0.000 0.183 29 N C 2.019 177.566 175.510 0.062 0.000 1.017 29 N CA 1.015 54.088 53.050 0.038 0.000 0.861 29 N CB -0.421 38.075 38.487 0.015 0.000 0.986 29 N HN 0.369 nan 8.380 nan 0.000 0.428 30 A N 0.604 123.471 122.820 0.078 0.000 1.917 30 A HA -0.151 4.170 4.320 0.000 0.000 0.219 30 A C 2.098 179.831 177.584 0.247 0.000 1.182 30 A CA 1.220 53.350 52.037 0.154 0.000 0.633 30 A CB -0.887 18.231 19.000 0.197 0.000 0.819 30 A HN 0.316 nan 8.150 nan 0.000 0.448 31 L N 0.079 121.423 121.223 0.201 0.000 2.079 31 L HA -0.006 4.335 4.340 0.000 0.000 0.210 31 L C 1.624 178.627 176.870 0.221 0.000 1.081 31 L CA 1.716 56.680 54.840 0.207 0.000 0.752 31 L CB -0.822 41.300 42.059 0.105 0.000 0.896 31 L HN 0.270 nan 8.230 nan 0.000 0.433 32 G N 1.261 110.166 108.800 0.175 0.000 2.915 32 G HA2 0.337 4.297 3.960 0.000 0.000 0.298 32 G HA3 0.337 4.297 3.960 0.000 0.000 0.298 32 G C -0.603 174.415 174.900 0.197 0.000 0.837 32 G CA -0.307 44.885 45.100 0.154 0.000 1.752 32 G HN 0.360 nan 8.290 nan 0.000 0.526 33 N N -0.167 118.742 118.700 0.347 0.000 2.823 33 N HA 0.279 5.019 4.740 0.000 0.000 0.251 33 N C -0.985 174.830 175.510 0.508 0.000 1.392 33 N CA -0.695 52.531 53.050 0.294 0.000 0.864 33 N CB 1.600 40.151 38.487 0.106 0.000 1.481 33 N HN 0.578 nan 8.380 nan 0.000 0.508 34 Q N -0.169 119.803 119.800 0.287 0.000 2.316 34 Q HA 0.548 4.888 4.340 0.000 0.000 0.264 34 Q C -0.856 175.309 176.000 0.275 0.000 0.987 34 Q CA -0.475 55.540 55.803 0.353 0.000 0.852 34 Q CB 1.388 30.230 28.738 0.173 0.000 1.287 34 Q HN 0.463 nan 8.270 nan 0.000 0.448 35 F N 0.870 120.847 119.950 0.044 0.000 2.678 35 F HA 0.219 4.746 4.527 0.000 0.000 0.305 35 F C 0.113 175.937 175.800 0.041 0.000 1.090 35 F CA -0.319 57.717 58.000 0.058 0.000 1.272 35 F CB 0.941 40.006 39.000 0.109 0.000 1.060 35 F HN 0.571 nan 8.300 nan 0.000 0.576 36 Q N 1.386 121.300 119.800 0.191 0.000 2.402 36 Q HA 0.427 4.767 4.340 0.000 0.000 0.238 36 Q C -0.166 175.862 176.000 0.047 0.000 1.126 36 Q CA -0.008 55.851 55.803 0.093 0.000 0.904 36 Q CB 0.279 29.063 28.738 0.076 0.000 1.357 36 Q HN 0.260 nan 8.270 nan 0.000 0.491 37 T N -2.635 111.918 114.554 -0.001 0.000 2.676 37 T HA 0.019 4.369 4.350 0.000 0.000 0.308 37 T C 0.334 175.001 174.700 -0.055 0.000 1.740 37 T CA -0.952 61.136 62.100 -0.020 0.000 0.982 37 T CB 0.718 69.577 68.868 -0.015 0.000 1.724 37 T HN 0.252 nan 8.240 nan 0.000 0.497 38 Q N 0.800 120.573 119.800 -0.044 0.000 2.135 38 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 38 Q C 2.256 178.209 176.000 -0.079 0.000 0.981 38 Q CA 2.717 58.490 55.803 -0.050 0.000 0.856 38 Q CB -0.361 28.355 28.738 -0.036 0.000 0.902 38 Q HN 0.787 nan 8.270 nan 0.000 0.425 39 Q N -1.831 117.920 119.800 -0.082 0.000 2.163 39 Q HA 0.101 4.441 4.340 0.000 0.000 0.198 39 Q C 2.008 177.912 176.000 -0.160 0.000 0.954 39 Q CA 0.918 56.659 55.803 -0.102 0.000 0.851 39 Q CB -0.404 28.288 28.738 -0.078 0.000 0.928 39 Q HN 0.286 nan 8.270 nan 0.000 0.459 40 A N 2.041 124.754 122.820 -0.178 0.000 1.940 40 A HA -0.184 4.136 4.320 0.000 0.000 0.219 40 A C 2.211 179.549 177.584 -0.410 0.000 1.176 40 A CA 1.508 53.378 52.037 -0.279 0.000 0.631 40 A CB -0.485 18.336 19.000 -0.298 0.000 0.814 40 A HN 0.365 nan 8.150 nan 0.000 0.446 41 R N -1.028 119.246 120.500 -0.377 0.000 2.081 41 R HA -0.085 4.256 4.340 0.000 0.000 0.235 41 R C 2.215 178.284 176.300 -0.385 0.000 1.131 41 R CA 1.742 57.548 56.100 -0.490 0.000 0.960 41 R CB -0.896 29.214 30.300 -0.317 0.000 0.856 41 R HN 0.519 nan 8.270 nan 0.000 0.436 42 T N 0.791 115.206 114.554 -0.232 0.000 2.759 42 T HA -0.094 4.257 4.350 0.000 0.000 0.269 42 T C 1.967 176.577 174.700 -0.151 0.000 1.042 42 T CA 1.331 63.335 62.100 -0.160 0.000 1.140 42 T CB -0.070 68.734 68.868 -0.106 0.000 0.864 42 T HN 0.027 nan 8.240 nan 0.000 0.455 43 V N 0.562 120.373 119.914 -0.170 0.000 2.500 43 V HA -0.016 4.104 4.120 0.000 0.000 0.243 43 V C 2.575 178.600 176.094 -0.115 0.000 1.039 43 V CA 0.854 63.081 62.300 -0.122 0.000 1.053 43 V CB -0.346 31.411 31.823 -0.110 0.000 0.695 43 V HN 0.289 nan 8.190 nan 0.000 0.463 44 V N 0.342 120.127 119.914 -0.214 0.000 2.488 44 V HA -0.242 3.878 4.120 0.000 0.000 0.246 44 V C 2.408 178.540 176.094 0.062 0.000 1.046 44 V CA 2.083 64.318 62.300 -0.108 0.000 1.053 44 V CB -0.567 31.121 31.823 -0.225 0.000 0.679 44 V HN 0.656 nan 8.190 nan 0.000 0.458 45 Q N 0.595 120.289 119.800 -0.177 0.000 2.079 45 Q HA -0.273 4.067 4.340 0.000 0.000 0.200 45 Q C 2.369 178.475 176.000 0.176 0.000 0.974 45 Q CA 1.950 57.830 55.803 0.128 0.000 0.840 45 Q CB -0.135 28.603 28.738 0.001 0.000 0.898 45 Q HN 0.478 nan 8.270 nan 0.000 0.430 46 R N 0.392 120.926 120.500 0.056 0.000 2.096 46 R HA -0.140 4.200 4.340 0.000 0.000 0.235 46 R C 2.287 178.647 176.300 0.100 0.000 1.127 46 R CA 1.925 58.056 56.100 0.051 0.000 0.968 46 R CB -0.157 30.145 30.300 0.002 0.000 0.861 46 R HN 0.422 nan 8.270 nan 0.000 0.440 47 Q N -1.158 118.710 119.800 0.113 0.000 2.077 47 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 47 Q C 1.654 177.758 176.000 0.174 0.000 0.989 47 Q CA 2.044 57.913 55.803 0.109 0.000 0.853 47 Q CB -0.173 28.601 28.738 0.059 0.000 0.907 47 Q HN 0.338 nan 8.270 nan 0.000 0.418 48 F N -0.257 119.795 119.950 0.169 0.000 2.333 48 F HA -0.205 4.322 4.527 0.000 0.000 0.300 48 F C 2.658 178.574 175.800 0.194 0.000 1.083 48 F CA 1.202 59.358 58.000 0.260 0.000 1.395 48 F CB -0.311 38.813 39.000 0.207 0.000 1.056 48 F HN 0.081 nan 8.300 nan 0.000 0.529 49 S N 0.431 116.275 115.700 0.240 0.000 2.383 49 S HA -0.214 4.256 4.470 0.000 0.000 0.229 49 S C 1.237 175.863 174.600 0.043 0.000 1.030 49 S CA 1.743 59.982 58.200 0.065 0.000 1.002 49 S CB -0.319 62.914 63.200 0.056 0.000 0.829 49 S HN 0.648 nan 8.310 nan 0.000 0.467 50 E N -0.216 120.093 120.200 0.182 0.000 3.843 50 E HA 0.262 4.612 4.350 0.000 0.000 0.189 50 E C 0.608 177.431 176.600 0.370 0.000 1.013 50 E CA -0.158 56.398 56.400 0.259 0.000 1.395 50 E CB 0.086 29.866 29.700 0.134 0.000 1.136 50 E HN 0.218 nan 8.360 nan 0.000 0.444 51 V N 0.135 120.371 119.914 0.537 0.000 2.453 51 V HA -0.205 3.916 4.120 0.000 0.000 0.252 51 V C 0.646 176.877 176.094 0.227 0.000 1.068 51 V CA 1.565 63.979 62.300 0.190 0.000 1.070 51 V CB -0.701 31.023 31.823 -0.165 0.000 0.664 51 V HN 0.516 nan 8.190 nan 0.000 0.461 52 W N 2.972 124.299 121.300 0.045 0.000 1.534 52 W HA 0.266 4.927 4.660 0.000 0.000 0.520 52 W C 0.797 177.374 176.519 0.096 0.000 0.682 52 W CA -0.886 56.502 57.345 0.072 0.000 2.176 52 W CB -1.160 28.335 29.460 0.059 0.000 1.620 52 W HN 0.330 nan 8.180 nan 0.000 0.206 53 K N 2.625 123.138 120.400 0.189 0.000 2.201 53 K HA 0.574 4.895 4.320 0.000 0.000 0.278 53 K C -2.602 174.082 176.600 0.140 0.000 1.027 53 K CA -1.616 54.759 56.287 0.147 0.000 0.909 53 K CB 1.563 34.109 32.500 0.077 0.000 1.062 53 K HN -0.087 nan 8.250 nan 0.000 0.465 54 P HA 0.088 nan 4.420 nan 0.000 0.305 54 P C -0.683 176.625 177.300 0.014 0.000 1.378 54 P CA -0.645 62.516 63.100 0.102 0.000 0.926 54 P CB 1.754 33.565 31.700 0.186 0.000 1.051 55 S N 4.264 119.928 115.700 -0.061 0.000 2.606 55 S HA 0.446 4.917 4.470 0.000 0.000 0.257 55 S C -2.179 172.286 174.600 -0.226 0.000 1.327 55 S CA -0.855 57.286 58.200 -0.100 0.000 0.984 55 S CB -0.660 62.481 63.200 -0.099 0.000 0.941 55 S HN 0.371 nan 8.310 nan 0.000 0.576 56 P HA 0.396 nan 4.420 nan 0.000 0.290 56 P C -1.559 175.672 177.300 -0.114 0.000 1.283 56 P CA -0.631 62.395 63.100 -0.123 0.000 0.869 56 P CB 1.037 32.591 31.700 -0.244 0.000 1.100 57 Q N 1.064 120.797 119.800 -0.112 0.000 2.323 57 Q HA 0.260 4.600 4.340 0.000 0.000 0.271 57 Q C 0.688 176.647 176.000 -0.068 0.000 1.048 57 Q CA -0.692 55.070 55.803 -0.068 0.000 0.792 57 Q CB 2.295 31.026 28.738 -0.012 0.000 1.280 57 Q HN 0.056 nan 8.270 nan 0.000 0.441 58 V N 2.441 122.312 119.914 -0.071 0.000 2.363 58 V HA -0.323 3.798 4.120 0.000 0.000 0.254 58 V C 1.731 177.803 176.094 -0.037 0.000 1.074 58 V CA 2.583 64.825 62.300 -0.097 0.000 1.069 58 V CB -0.586 31.220 31.823 -0.029 0.000 0.659 58 V HN 0.905 nan 8.190 nan 0.000 0.455 59 T N -0.604 113.987 114.554 0.061 0.000 2.996 59 T HA -0.037 4.313 4.350 0.000 0.000 0.271 59 T C 0.554 175.535 174.700 0.468 0.000 1.126 59 T CA 0.631 62.864 62.100 0.223 0.000 1.103 59 T CB -0.216 68.752 68.868 0.166 0.000 0.870 59 T HN 0.295 nan 8.240 nan 0.000 0.528 60 V N 0.433 120.530 119.914 0.305 0.000 2.919 60 V HA 0.725 4.846 4.120 0.000 0.000 0.316 60 V C -0.084 176.222 176.094 0.353 0.000 1.077 60 V CA -1.237 61.236 62.300 0.288 0.000 0.977 60 V CB 2.395 34.271 31.823 0.087 0.000 1.039 60 V HN 0.178 nan 8.190 nan 0.000 0.441 61 R N 1.557 122.247 120.500 0.317 0.000 2.664 61 R HA 0.443 4.783 4.340 0.000 0.000 0.266 61 R C -2.446 173.969 176.300 0.192 0.000 1.046 61 R CA -0.632 55.726 56.100 0.430 0.000 0.885 61 R CB 1.821 32.444 30.300 0.538 0.000 1.254 61 R HN 0.580 nan 8.270 nan 0.000 0.465 62 F N 4.554 124.526 119.950 0.036 0.000 2.347 62 F HA 0.517 5.044 4.527 0.000 0.000 0.366 62 F C -2.029 173.739 175.800 -0.053 0.000 1.107 62 F CA -2.374 55.610 58.000 -0.028 0.000 1.058 62 F CB 1.121 40.132 39.000 0.018 0.000 1.236 62 F HN 0.403 nan 8.300 nan 0.000 0.456 63 P HA -0.114 nan 4.420 nan 0.000 0.265 63 P C 0.274 177.362 177.300 -0.354 0.000 1.167 63 P CA 0.531 63.388 63.100 -0.405 0.000 0.760 63 P CB 0.631 32.052 31.700 -0.466 0.000 0.783 64 D N 0.964 121.232 120.400 -0.220 0.000 2.117 64 D HA -0.145 4.495 4.640 0.000 0.000 0.197 64 D C 0.920 177.101 176.300 -0.199 0.000 0.987 64 D CA 1.940 55.841 54.000 -0.165 0.000 0.829 64 D CB -0.863 39.870 40.800 -0.113 0.000 0.961 64 D HN 0.369 nan 8.370 nan 0.000 0.460 65 S N -1.726 113.837 115.700 -0.228 0.000 2.602 65 S HA 0.283 4.753 4.470 0.000 0.000 0.240 65 S C -0.400 174.012 174.600 -0.313 0.000 0.992 65 S CA -0.750 57.321 58.200 -0.217 0.000 0.971 65 S CB 0.236 63.366 63.200 -0.116 0.000 0.855 65 S HN 0.072 nan 8.310 nan 0.000 0.481 66 D N 0.084 120.182 120.400 -0.503 0.000 2.671 66 D HA 0.669 5.309 4.640 0.000 0.000 0.232 66 D C -1.551 174.338 176.300 -0.685 0.000 1.114 66 D CA -0.473 53.261 54.000 -0.444 0.000 0.858 66 D CB 1.369 41.950 40.800 -0.365 0.000 1.544 66 D HN 0.101 nan 8.370 nan 0.000 0.471 67 F N 1.241 121.134 119.950 -0.094 0.000 2.551 67 F HA 0.519 5.046 4.527 0.000 0.000 0.316 67 F C 0.197 176.005 175.800 0.013 0.000 1.089 67 F CA -0.738 57.266 58.000 0.007 0.000 0.915 67 F CB 1.998 41.040 39.000 0.070 0.000 1.186 67 F HN -0.123 nan 8.300 nan 0.000 0.456 68 K N 2.310 122.919 120.400 0.347 0.000 2.578 68 K HA 0.345 4.666 4.320 0.000 0.000 0.250 68 K C -1.242 175.655 176.600 0.495 0.000 0.955 68 K CA -0.800 55.674 56.287 0.312 0.000 0.825 68 K CB 2.776 35.372 32.500 0.161 0.000 1.151 68 K HN 0.510 nan 8.250 nan 0.000 0.432 69 V N 4.743 124.819 119.914 0.270 0.000 2.540 69 V HA -0.046 4.074 4.120 0.000 0.000 0.297 69 V C -0.408 175.723 176.094 0.062 0.000 1.024 69 V CA 0.164 62.542 62.300 0.130 0.000 1.105 69 V CB -0.290 31.505 31.823 -0.047 0.000 0.938 69 V HN 0.530 nan 8.190 nan 0.000 0.482 70 Y N 6.950 127.083 120.300 -0.277 0.000 2.712 70 Y HA 0.067 4.617 4.550 0.000 0.000 0.333 70 Y C 1.539 177.277 175.900 -0.271 0.000 1.225 70 Y CA 0.620 58.387 58.100 -0.555 0.000 1.499 70 Y CB 0.467 38.499 38.460 -0.714 0.000 1.288 70 Y HN 0.694 nan 8.280 nan 0.000 0.575 71 R N 3.240 123.792 120.500 0.087 0.000 2.062 71 R HA -0.142 4.198 4.340 0.000 0.000 0.229 71 R C -0.159 176.221 176.300 0.134 0.000 1.128 71 R CA 1.222 57.587 56.100 0.441 0.000 0.960 71 R CB -0.407 30.502 30.300 1.015 0.000 0.855 71 R HN 0.720 nan 8.270 nan 0.000 0.432 72 Y N 1.771 122.329 120.300 0.431 0.000 2.603 72 Y HA 0.126 4.676 4.550 0.000 0.000 0.341 72 Y C -0.093 175.650 175.900 -0.261 0.000 1.272 72 Y CA -0.379 57.843 58.100 0.203 0.000 1.891 72 Y CB -0.588 38.071 38.460 0.332 0.000 1.910 72 Y HN -0.005 nan 8.280 nan 0.000 0.432 73 N N 0.786 119.427 118.700 -0.100 0.000 2.408 73 N HA 0.386 5.127 4.740 0.000 0.000 0.280 73 N C 0.784 176.227 175.510 -0.111 0.000 1.002 73 N CA 0.023 52.917 53.050 -0.259 0.000 0.907 73 N CB 1.487 39.853 38.487 -0.201 0.000 1.161 73 N HN 0.425 nan 8.380 nan 0.000 0.488 74 A N 2.901 125.663 122.820 -0.097 0.000 2.032 74 A HA -0.141 4.179 4.320 0.000 0.000 0.221 74 A C 1.924 179.500 177.584 -0.014 0.000 1.165 74 A CA 1.842 53.861 52.037 -0.031 0.000 0.645 74 A CB -0.648 18.343 19.000 -0.016 0.000 0.807 74 A HN 0.561 nan 8.150 nan 0.000 0.453 75 V N -0.865 119.040 119.914 -0.015 0.000 2.488 75 V HA -0.127 3.993 4.120 0.000 0.000 0.246 75 V C 2.243 178.337 176.094 -0.001 0.000 1.046 75 V CA 1.960 64.260 62.300 -0.001 0.000 1.053 75 V CB -0.408 31.423 31.823 0.012 0.000 0.679 75 V HN 0.428 nan 8.190 nan 0.000 0.458 76 L N 1.654 122.874 121.223 -0.005 0.000 2.017 76 L HA -0.137 4.203 4.340 0.000 0.000 0.208 76 L C 2.487 179.358 176.870 0.001 0.000 1.073 76 L CA 2.407 57.252 54.840 0.008 0.000 0.745 76 L CB -1.158 40.914 42.059 0.022 0.000 0.894 76 L HN 0.639 nan 8.230 nan 0.000 0.432 77 D N -0.817 119.581 120.400 -0.003 0.000 2.239 77 D HA -0.211 4.429 4.640 0.000 0.000 0.202 77 D C -0.730 175.554 176.300 -0.027 0.000 0.993 77 D CA 1.491 55.481 54.000 -0.015 0.000 0.874 77 D CB -1.775 39.038 40.800 0.022 0.000 0.922 77 D HN 0.242 nan 8.370 nan 0.000 0.464 78 P HA 0.072 nan 4.420 nan 0.000 0.219 78 P C 1.932 179.208 177.300 -0.040 0.000 1.154 78 P CA 0.638 63.722 63.100 -0.026 0.000 0.826 78 P CB -0.016 31.674 31.700 -0.017 0.000 0.795 79 L N -1.487 119.718 121.223 -0.030 0.000 2.179 79 L HA -0.063 4.277 4.340 0.000 0.000 0.208 79 L C 2.215 179.045 176.870 -0.068 0.000 1.096 79 L CA 0.911 55.728 54.840 -0.038 0.000 0.779 79 L CB -0.681 41.374 42.059 -0.006 0.000 0.922 79 L HN -0.177 nan 8.230 nan 0.000 0.443 80 V N -1.354 118.533 119.914 -0.046 0.000 2.488 80 V HA -0.221 3.899 4.120 0.000 0.000 0.246 80 V C 2.480 178.472 176.094 -0.168 0.000 1.046 80 V CA 2.163 64.416 62.300 -0.078 0.000 1.053 80 V CB -0.320 31.526 31.823 0.037 0.000 0.679 80 V HN 0.468 nan 8.190 nan 0.000 0.458 81 T N -0.539 113.938 114.554 -0.128 0.000 3.067 81 T HA 0.087 4.437 4.350 0.000 0.000 0.261 81 T C 1.569 176.192 174.700 -0.127 0.000 1.110 81 T CA 1.180 63.203 62.100 -0.129 0.000 1.113 81 T CB -0.047 68.766 68.868 -0.091 0.000 0.917 81 T HN 0.467 nan 8.240 nan 0.000 0.499 82 A N 0.192 122.934 122.820 -0.131 0.000 2.267 82 A HA 0.386 4.707 4.320 0.000 0.000 0.213 82 A C 1.889 179.350 177.584 -0.205 0.000 1.192 82 A CA 0.190 52.147 52.037 -0.133 0.000 0.851 82 A CB -0.318 18.622 19.000 -0.099 0.000 0.881 82 A HN 0.489 nan 8.150 nan 0.000 0.494 83 L N -0.427 120.628 121.223 -0.281 0.000 2.034 83 L HA 0.115 4.455 4.340 0.000 0.000 0.203 83 L C 2.017 178.583 176.870 -0.507 0.000 1.074 83 L CA 1.630 56.188 54.840 -0.472 0.000 0.748 83 L CB -0.543 41.159 42.059 -0.595 0.000 0.905 83 L HN 0.333 nan 8.230 nan 0.000 0.439 84 L N -0.271 120.730 121.223 -0.371 0.000 2.353 84 L HA -0.116 4.224 4.340 0.000 0.000 0.220 84 L C 2.302 179.114 176.870 -0.097 0.000 1.133 84 L CA 0.933 55.666 54.840 -0.179 0.000 0.798 84 L CB -1.046 40.917 42.059 -0.160 0.000 0.922 84 L HN 0.515 nan 8.230 nan 0.000 0.445 85 G N -0.803 107.916 108.800 -0.134 0.000 2.396 85 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 85 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 85 G C 1.659 176.528 174.900 -0.052 0.000 1.166 85 G CA 0.630 45.682 45.100 -0.081 0.000 0.793 85 G HN 0.439 nan 8.290 nan 0.000 0.533 86 A N -0.291 122.471 122.820 -0.097 0.000 2.081 86 A HA 0.392 4.713 4.320 0.000 0.000 0.214 86 A C 2.029 179.660 177.584 0.079 0.000 1.158 86 A CA 0.135 52.144 52.037 -0.047 0.000 0.724 86 A CB -0.368 18.568 19.000 -0.106 0.000 0.826 86 A HN 0.349 nan 8.150 nan 0.000 0.463 87 F N 0.590 120.528 119.950 -0.019 0.000 2.216 87 F HA -0.130 4.397 4.527 0.000 0.000 0.300 87 F C 0.145 175.947 175.800 0.002 0.000 1.085 87 F CA 0.228 58.230 58.000 0.003 0.000 1.326 87 F CB 0.221 39.210 39.000 -0.018 0.000 1.027 87 F HN 0.120 nan 8.300 nan 0.000 0.497 88 D N 1.053 121.568 120.400 0.192 0.000 2.402 88 D HA 0.167 4.807 4.640 0.000 0.000 0.235 88 D C -0.416 175.927 176.300 0.073 0.000 1.226 88 D CA 0.580 54.636 54.000 0.094 0.000 0.918 88 D CB 0.772 41.605 40.800 0.055 0.000 1.043 88 D HN -0.047 nan 8.370 nan 0.000 0.506 89 T N 2.387 116.982 114.554 0.069 0.000 2.900 89 T HA 0.707 5.057 4.350 0.000 0.000 0.295 89 T C 0.193 174.908 174.700 0.026 0.000 1.044 89 T CA -0.813 61.314 62.100 0.045 0.000 0.995 89 T CB 2.269 71.169 68.868 0.054 0.000 1.072 89 T HN 0.171 nan 8.240 nan 0.000 0.473 90 R N 0.578 121.088 120.500 0.017 0.000 2.733 90 R HA 0.398 4.738 4.340 0.000 0.000 0.272 90 R C 0.310 176.615 176.300 0.008 0.000 1.029 90 R CA -0.935 55.169 56.100 0.008 0.000 0.888 90 R CB 0.826 31.125 30.300 -0.002 0.000 1.251 90 R HN 0.358 nan 8.270 nan 0.000 0.464 91 N N 0.867 119.570 118.700 0.005 0.000 2.216 91 N HA -0.068 4.673 4.740 0.000 0.000 0.183 91 N C 1.545 177.058 175.510 0.005 0.000 1.017 91 N CA 1.151 54.205 53.050 0.006 0.000 0.861 91 N CB -0.073 38.416 38.487 0.005 0.000 0.986 91 N HN 0.377 nan 8.380 nan 0.000 0.428 92 R N 1.005 121.507 120.500 0.003 0.000 2.082 92 R HA -0.026 4.314 4.340 0.000 0.000 0.234 92 R C 1.967 178.268 176.300 0.001 0.000 1.136 92 R CA 1.319 57.420 56.100 0.001 0.000 0.935 92 R CB -0.536 29.763 30.300 -0.000 0.000 0.842 92 R HN 0.147 nan 8.270 nan 0.000 0.430 93 I N 1.050 121.621 120.570 0.002 0.000 2.479 93 I HA -0.326 3.845 4.170 0.000 0.000 0.258 93 I C 2.003 178.121 176.117 0.001 0.000 1.165 93 I CA 1.214 62.515 61.300 0.001 0.000 1.422 93 I CB -0.189 37.812 38.000 0.001 0.000 1.087 93 I HN 0.335 nan 8.210 nan 0.000 0.441 94 I N -0.078 120.493 120.570 0.002 0.000 2.233 94 I HA -0.203 3.967 4.170 0.000 0.000 0.243 94 I C 2.477 178.595 176.117 0.002 0.000 1.093 94 I CA 1.060 62.362 61.300 0.002 0.000 1.380 94 I CB -0.458 37.544 38.000 0.004 0.000 1.067 94 I HN 0.150 nan 8.210 nan 0.000 0.413 95 E N 0.865 121.066 120.200 0.001 0.000 2.072 95 E HA -0.135 4.216 4.350 0.000 0.000 0.191 95 E C 2.497 179.097 176.600 -0.000 0.000 0.985 95 E CA 0.998 57.398 56.400 0.000 0.000 0.801 95 E CB -0.547 29.153 29.700 -0.001 0.000 0.750 95 E HN 0.301 nan 8.360 nan 0.000 0.452 96 V N 1.965 121.878 119.914 -0.001 0.000 2.363 96 V HA -0.228 3.893 4.120 0.000 0.000 0.254 96 V C 0.884 176.978 176.094 -0.000 0.000 1.074 96 V CA 1.366 63.665 62.300 -0.001 0.000 1.069 96 V CB -0.560 31.263 31.823 -0.001 0.000 0.659 96 V HN 0.204 nan 8.190 nan 0.000 0.455 97 E N 1.760 121.960 120.200 0.000 0.000 2.493 97 E HA -0.044 4.307 4.350 0.000 0.000 0.255 97 E C 0.644 177.244 176.600 0.000 0.000 0.999 97 E CA 0.595 56.995 56.400 0.000 0.000 0.934 97 E CB 0.211 29.911 29.700 0.001 0.000 0.940 97 E HN 0.830 nan 8.360 nan 0.000 0.473 98 N N 1.682 120.382 118.700 -0.000 0.000 2.145 98 N HA -0.073 4.667 4.740 0.000 0.000 0.219 98 N C 0.887 176.397 175.510 0.000 0.000 1.266 98 N CA -0.067 52.983 53.050 0.000 0.000 0.902 98 N CB 0.140 38.627 38.487 -0.000 0.000 1.078 98 N HN 0.167 nan 8.380 nan 0.000 0.513 99 Q N 0.251 120.051 119.800 0.000 0.000 2.084 99 Q HA 0.131 4.471 4.340 0.000 0.000 0.202 99 Q C 0.108 176.108 176.000 0.000 0.000 0.978 99 Q CA 1.498 57.301 55.803 -0.000 0.000 0.844 99 Q CB 0.057 28.795 28.738 -0.000 0.000 0.898 99 Q HN 0.525 nan 8.270 nan 0.000 0.426 100 A N 0.470 123.290 122.820 0.000 0.000 2.556 100 A HA 0.659 4.980 4.320 0.000 0.000 0.294 100 A C -1.302 176.283 177.584 0.001 0.000 1.091 100 A CA -0.712 51.326 52.037 0.000 0.000 0.704 100 A CB 1.490 20.490 19.000 0.001 0.000 1.300 100 A HN 0.299 nan 8.150 nan 0.000 0.406 101 N N 0.101 118.802 118.700 0.001 0.000 3.171 101 N HA 0.625 5.365 4.740 0.000 0.000 0.239 101 N C -3.254 172.257 175.510 0.002 0.000 1.275 101 N CA -0.875 52.176 53.050 0.001 0.000 0.920 101 N CB 2.687 41.175 38.487 0.001 0.000 1.554 101 N HN 0.497 nan 8.380 nan 0.000 0.504 102 P HA 0.324 nan 4.420 nan 0.000 0.292 102 P C -0.929 176.372 177.300 0.002 0.000 1.308 102 P CA -0.438 62.663 63.100 0.002 0.000 0.933 102 P CB 1.265 32.967 31.700 0.003 0.000 1.217 103 T N -3.163 111.392 114.554 0.002 0.000 2.882 103 T HA 0.126 4.476 4.350 0.000 0.000 0.287 103 T C 1.314 176.015 174.700 0.002 0.000 1.014 103 T CA 0.169 62.270 62.100 0.002 0.000 1.049 103 T CB 0.287 69.156 68.868 0.002 0.000 1.001 103 T HN 0.387 nan 8.240 nan 0.000 0.525 104 T N 0.886 115.441 114.554 0.002 0.000 2.777 104 T HA -0.029 4.321 4.350 0.000 0.000 0.266 104 T C 2.146 176.848 174.700 0.003 0.000 1.040 104 T CA 1.508 63.610 62.100 0.003 0.000 1.141 104 T CB -1.007 67.862 68.868 0.003 0.000 0.868 104 T HN 0.825 nan 8.240 nan 0.000 0.444 105 A N 0.542 123.364 122.820 0.003 0.000 2.119 105 A HA 0.047 4.367 4.320 0.000 0.000 0.217 105 A C 2.088 179.674 177.584 0.003 0.000 1.153 105 A CA 1.634 53.673 52.037 0.003 0.000 0.692 105 A CB -0.593 18.409 19.000 0.002 0.000 0.799 105 A HN 0.749 nan 8.150 nan 0.000 0.458 106 E N -0.203 119.999 120.200 0.003 0.000 2.085 106 E HA -0.181 4.169 4.350 0.000 0.000 0.194 106 E C 1.692 178.295 176.600 0.005 0.000 0.994 106 E CA 1.820 58.222 56.400 0.004 0.000 0.801 106 E CB -0.041 29.661 29.700 0.003 0.000 0.743 106 E HN 0.590 nan 8.360 nan 0.000 0.453 107 T N 1.421 115.978 114.554 0.005 0.000 2.939 107 T HA -0.035 4.315 4.350 0.000 0.000 0.254 107 T C 1.922 176.626 174.700 0.006 0.000 1.041 107 T CA 0.603 62.706 62.100 0.006 0.000 1.142 107 T CB -0.327 68.545 68.868 0.006 0.000 0.874 107 T HN 0.199 nan 8.240 nan 0.000 0.452 108 L N 1.392 122.618 121.223 0.005 0.000 2.064 108 L HA -0.247 4.094 4.340 0.000 0.000 0.216 108 L C 1.938 178.811 176.870 0.006 0.000 1.077 108 L CA 2.081 56.925 54.840 0.005 0.000 0.766 108 L CB -0.171 41.891 42.059 0.004 0.000 0.890 108 L HN 0.148 nan 8.230 nan 0.000 0.435 109 D N -1.270 119.133 120.400 0.006 0.000 2.379 109 D HA 0.088 4.728 4.640 0.000 0.000 0.208 109 D C 1.778 178.082 176.300 0.008 0.000 1.065 109 D CA 0.825 54.829 54.000 0.006 0.000 0.848 109 D CB 0.542 41.345 40.800 0.005 0.000 0.949 109 D HN 0.432 nan 8.370 nan 0.000 0.509 110 A N -0.685 122.140 122.820 0.008 0.000 2.030 110 A HA -0.006 4.314 4.320 0.000 0.000 0.215 110 A C 2.155 179.747 177.584 0.012 0.000 1.164 110 A CA 1.403 53.446 52.037 0.010 0.000 0.697 110 A CB -0.578 18.427 19.000 0.008 0.000 0.827 110 A HN 0.234 nan 8.150 nan 0.000 0.457 111 T N -1.062 113.500 114.554 0.012 0.000 2.995 111 T HA -0.072 4.278 4.350 0.000 0.000 0.269 111 T C 2.019 176.729 174.700 0.016 0.000 1.091 111 T CA 0.887 62.995 62.100 0.014 0.000 1.128 111 T CB -0.400 68.476 68.868 0.012 0.000 0.891 111 T HN 0.317 nan 8.240 nan 0.000 0.492 112 R N 0.970 121.478 120.500 0.013 0.000 2.096 112 R HA 0.049 4.389 4.340 0.000 0.000 0.235 112 R C 2.487 178.797 176.300 0.016 0.000 1.127 112 R CA 1.159 57.266 56.100 0.013 0.000 0.968 112 R CB -0.548 29.757 30.300 0.009 0.000 0.861 112 R HN 0.436 nan 8.270 nan 0.000 0.440 113 R N 0.907 121.418 120.500 0.018 0.000 2.161 113 R HA -0.042 4.298 4.340 0.000 0.000 0.213 113 R C 2.053 178.372 176.300 0.032 0.000 1.055 113 R CA 0.873 56.986 56.100 0.022 0.000 0.996 113 R CB 0.167 30.478 30.300 0.019 0.000 0.901 113 R HN 0.130 nan 8.270 nan 0.000 0.456 114 V N -1.572 118.360 119.914 0.031 0.000 2.488 114 V HA -0.090 4.031 4.120 0.000 0.000 0.246 114 V C 1.614 177.739 176.094 0.051 0.000 1.046 114 V CA 2.089 64.413 62.300 0.040 0.000 1.053 114 V CB -0.495 31.348 31.823 0.033 0.000 0.679 114 V HN 0.227 nan 8.190 nan 0.000 0.458 115 D N 0.453 120.877 120.400 0.040 0.000 2.216 115 D HA -0.092 4.548 4.640 0.000 0.000 0.208 115 D C 1.616 177.938 176.300 0.037 0.000 0.960 115 D CA 0.978 55.002 54.000 0.040 0.000 0.861 115 D CB -0.008 40.808 40.800 0.027 0.000 0.985 115 D HN 0.393 nan 8.370 nan 0.000 0.493 116 D N -0.066 120.351 120.400 0.029 0.000 2.277 116 D HA 0.057 4.697 4.640 0.000 0.000 0.208 116 D C 1.878 178.196 176.300 0.029 0.000 0.962 116 D CA 0.766 54.778 54.000 0.020 0.000 0.865 116 D CB -0.247 40.560 40.800 0.012 0.000 0.939 116 D HN 0.284 nan 8.370 nan 0.000 0.510 117 A N 0.298 123.149 122.820 0.051 0.000 1.933 117 A HA -0.170 4.150 4.320 0.000 0.000 0.218 117 A C 2.265 179.917 177.584 0.112 0.000 1.175 117 A CA 1.792 53.876 52.037 0.079 0.000 0.628 117 A CB -0.901 18.158 19.000 0.099 0.000 0.814 117 A HN 0.191 nan 8.150 nan 0.000 0.444 118 T N -0.032 114.591 114.554 0.115 0.000 2.699 118 T HA -0.155 4.195 4.350 0.000 0.000 0.268 118 T C 1.848 176.539 174.700 -0.015 0.000 1.036 118 T CA 1.847 64.018 62.100 0.118 0.000 1.147 118 T CB -0.484 68.441 68.868 0.094 0.000 0.862 118 T HN 0.238 nan 8.240 nan 0.000 0.446 119 V N 1.529 121.430 119.914 -0.022 0.000 2.453 119 V HA -0.047 4.073 4.120 0.000 0.000 0.247 119 V C 2.873 178.927 176.094 -0.068 0.000 1.048 119 V CA 1.271 63.534 62.300 -0.061 0.000 1.049 119 V CB -1.352 30.449 31.823 -0.037 0.000 0.672 119 V HN 0.506 nan 8.190 nan 0.000 0.457 120 A N 1.665 124.462 122.820 -0.039 0.000 1.851 120 A HA -0.211 4.109 4.320 0.000 0.000 0.216 120 A C 2.216 179.741 177.584 -0.098 0.000 1.195 120 A CA 2.288 54.292 52.037 -0.054 0.000 0.622 120 A CB -0.657 18.325 19.000 -0.031 0.000 0.831 120 A HN 0.678 nan 8.150 nan 0.000 0.444 121 I N -2.652 117.869 120.570 -0.082 0.000 2.226 121 I HA -0.192 3.978 4.170 0.000 0.000 0.245 121 I C 2.409 178.423 176.117 -0.171 0.000 1.100 121 I CA 2.195 63.401 61.300 -0.156 0.000 1.374 121 I CB -0.435 37.636 38.000 0.119 0.000 1.057 121 I HN 0.288 nan 8.210 nan 0.000 0.413 122 R N 1.552 121.908 120.500 -0.240 0.000 2.189 122 R HA -0.084 4.256 4.340 0.000 0.000 0.218 122 R C 2.277 178.465 176.300 -0.187 0.000 1.074 122 R CA 1.462 57.348 56.100 -0.356 0.000 0.991 122 R CB -0.056 29.969 30.300 -0.458 0.000 0.883 122 R HN 0.687 nan 8.270 nan 0.000 0.457 123 S N -0.966 114.651 115.700 -0.138 0.000 2.486 123 S HA 0.142 4.613 4.470 0.000 0.000 0.220 123 S C 2.024 176.575 174.600 -0.082 0.000 1.011 123 S CA 0.269 58.414 58.200 -0.093 0.000 0.921 123 S CB 0.477 63.631 63.200 -0.076 0.000 0.785 123 S HN 0.332 nan 8.310 nan 0.000 0.517 124 A N 2.478 125.232 122.820 -0.110 0.000 1.933 124 A HA 0.099 4.420 4.320 0.000 0.000 0.218 124 A C 2.094 179.629 177.584 -0.083 0.000 1.175 124 A CA 1.387 53.351 52.037 -0.121 0.000 0.628 124 A CB -0.917 17.961 19.000 -0.203 0.000 0.814 124 A HN 0.566 nan 8.150 nan 0.000 0.444 125 I N 0.255 120.791 120.570 -0.055 0.000 2.248 125 I HA -0.302 3.869 4.170 0.000 0.000 0.248 125 I C 2.449 178.577 176.117 0.018 0.000 1.107 125 I CA 1.542 62.858 61.300 0.026 0.000 1.373 125 I CB -0.501 37.543 38.000 0.073 0.000 1.055 125 I HN 0.393 nan 8.210 nan 0.000 0.418 126 N N 1.369 120.061 118.700 -0.013 0.000 2.120 126 N HA -0.244 4.496 4.740 0.000 0.000 0.188 126 N C 1.571 177.077 175.510 -0.007 0.000 1.024 126 N CA 1.491 54.535 53.050 -0.011 0.000 0.852 126 N CB -0.499 37.973 38.487 -0.025 0.000 1.003 126 N HN 0.353 nan 8.380 nan 0.000 0.424 127 N N 0.091 118.781 118.700 -0.016 0.000 2.104 127 N HA -0.160 4.580 4.740 0.000 0.000 0.190 127 N C 1.561 177.072 175.510 0.001 0.000 1.024 127 N CA 0.927 53.968 53.050 -0.015 0.000 0.853 127 N CB -0.014 38.456 38.487 -0.029 0.000 1.008 127 N HN 0.257 nan 8.380 nan 0.000 0.424 128 L N 0.117 121.349 121.223 0.014 0.000 2.354 128 L HA 0.192 4.532 4.340 0.000 0.000 0.212 128 L C 1.625 178.522 176.870 0.045 0.000 1.091 128 L CA 0.694 55.555 54.840 0.035 0.000 0.828 128 L CB -0.066 42.030 42.059 0.062 0.000 0.973 128 L HN -0.023 nan 8.230 nan 0.000 0.461 129 I N -1.592 119.003 120.570 0.043 0.000 2.703 129 I HA -0.036 4.134 4.170 0.000 0.000 0.259 129 I C 2.378 178.507 176.117 0.020 0.000 1.151 129 I CA 0.876 62.198 61.300 0.036 0.000 1.470 129 I CB -0.452 37.572 38.000 0.040 0.000 1.112 129 I HN 0.068 nan 8.210 nan 0.000 0.437 130 V N 0.812 120.735 119.914 0.014 0.000 2.332 130 V HA -0.268 3.852 4.120 0.000 0.000 0.248 130 V C 2.206 178.304 176.094 0.007 0.000 1.055 130 V CA 2.412 64.716 62.300 0.007 0.000 1.038 130 V CB -0.234 31.590 31.823 0.003 0.000 0.651 130 V HN 0.627 nan 8.190 nan 0.000 0.450 131 E N -1.263 118.942 120.200 0.009 0.000 2.481 131 E HA -0.029 4.322 4.350 0.000 0.000 0.198 131 E C 1.866 178.474 176.600 0.013 0.000 1.027 131 E CA -0.070 56.336 56.400 0.009 0.000 0.900 131 E CB 0.231 29.937 29.700 0.009 0.000 0.993 131 E HN 0.490 nan 8.360 nan 0.000 0.482 132 L N 1.390 122.623 121.223 0.016 0.000 2.046 132 L HA -0.153 4.187 4.340 0.000 0.000 0.208 132 L C 2.037 178.910 176.870 0.006 0.000 1.077 132 L CA 1.331 56.181 54.840 0.015 0.000 0.747 132 L CB -0.422 41.648 42.059 0.017 0.000 0.896 132 L HN 0.281 nan 8.230 nan 0.000 0.432 133 I N -0.446 120.126 120.570 0.003 0.000 2.361 133 I HA -0.264 3.906 4.170 0.000 0.000 0.251 133 I C 2.539 178.650 176.117 -0.010 0.000 1.133 133 I CA 1.109 62.407 61.300 -0.004 0.000 1.413 133 I CB -1.166 36.833 38.000 -0.002 0.000 1.073 133 I HN 0.360 nan 8.210 nan 0.000 0.424 134 R N 0.715 121.211 120.500 -0.006 0.000 2.081 134 R HA -0.036 4.304 4.340 0.000 0.000 0.235 134 R C 1.628 177.918 176.300 -0.016 0.000 1.131 134 R CA 1.285 57.379 56.100 -0.009 0.000 0.960 134 R CB -0.347 29.952 30.300 -0.002 0.000 0.856 134 R HN 0.485 nan 8.270 nan 0.000 0.436 135 G N -0.862 107.934 108.800 -0.006 0.000 2.234 135 G HA2 -0.210 3.750 3.960 0.000 0.000 0.153 135 G HA3 -0.210 3.750 3.960 0.000 0.000 0.153 135 G C 0.688 175.615 174.900 0.045 0.000 1.013 135 G CA 0.248 45.345 45.100 -0.007 0.000 0.712 135 G HN 0.261 nan 8.290 nan 0.000 0.491 136 T N 0.185 114.778 114.554 0.065 0.000 2.788 136 T HA 0.030 4.380 4.350 0.000 0.000 0.268 136 T C 2.564 177.417 174.700 0.254 0.000 1.044 136 T CA 2.708 64.882 62.100 0.123 0.000 1.139 136 T CB -0.562 68.356 68.868 0.083 0.000 0.867 136 T HN 0.959 nan 8.240 nan 0.000 0.454 137 G N 0.249 109.137 108.800 0.147 0.000 2.418 137 G HA2 0.003 3.963 3.960 0.000 0.000 0.217 137 G HA3 0.003 3.963 3.960 0.000 0.000 0.217 137 G C 0.667 175.587 174.900 0.034 0.000 1.158 137 G CA 0.585 45.714 45.100 0.050 0.000 0.771 137 G HN 0.552 nan 8.290 nan 0.000 0.545 138 S N -1.028 114.887 115.700 0.358 0.000 2.500 138 S HA 0.685 5.155 4.470 0.000 0.000 0.301 138 S C -1.571 173.433 174.600 0.673 0.000 1.092 138 S CA -0.422 58.023 58.200 0.409 0.000 1.030 138 S CB 1.653 64.974 63.200 0.201 0.000 1.031 138 S HN 0.288 nan 8.310 nan 0.000 0.483 139 Y N 1.888 122.451 120.300 0.438 0.000 2.457 139 Y HA 0.406 4.956 4.550 0.000 0.000 0.343 139 Y C 0.024 176.342 175.900 0.696 0.000 0.994 139 Y CA -1.131 57.242 58.100 0.455 0.000 1.031 139 Y CB 1.899 40.534 38.460 0.291 0.000 1.246 139 Y HN 0.849 nan 8.280 nan 0.000 0.449 140 N N 0.768 119.897 118.700 0.716 0.000 2.312 140 N HA 0.380 5.120 4.740 0.000 0.000 0.296 140 N C 0.326 176.104 175.510 0.445 0.000 1.193 140 N CA -1.050 52.278 53.050 0.463 0.000 0.773 140 N CB 1.787 40.674 38.487 0.667 0.000 1.435 140 N HN 0.598 nan 8.380 nan 0.000 0.484 141 R N 0.455 121.178 120.500 0.371 0.000 2.105 141 R HA -0.158 4.183 4.340 0.000 0.000 0.239 141 R C 1.561 178.080 176.300 0.365 0.000 1.135 141 R CA 1.926 58.351 56.100 0.542 0.000 0.967 141 R CB -0.430 30.039 30.300 0.282 0.000 0.861 141 R HN 0.723 nan 8.270 nan 0.000 0.442 142 S N -0.383 115.459 115.700 0.235 0.000 2.382 142 S HA -0.104 4.366 4.470 0.000 0.000 0.228 142 S C 1.814 176.524 174.600 0.182 0.000 1.027 142 S CA 1.730 60.037 58.200 0.178 0.000 0.991 142 S CB -0.130 63.151 63.200 0.135 0.000 0.823 142 S HN 0.488 nan 8.310 nan 0.000 0.469 143 S N 0.861 116.669 115.700 0.180 0.000 2.382 143 S HA -0.027 4.444 4.470 0.000 0.000 0.228 143 S C 1.440 176.175 174.600 0.224 0.000 1.027 143 S CA 1.089 59.361 58.200 0.120 0.000 0.991 143 S CB -0.584 62.599 63.200 -0.027 0.000 0.823 143 S HN 0.599 nan 8.310 nan 0.000 0.469 144 F N 2.449 122.490 119.950 0.152 0.000 2.134 144 F HA -0.065 4.463 4.527 0.000 0.000 0.299 144 F C 2.167 178.074 175.800 0.177 0.000 1.097 144 F CA 0.869 58.961 58.000 0.153 0.000 1.264 144 F CB -0.750 38.257 39.000 0.011 0.000 1.001 144 F HN 0.253 nan 8.300 nan 0.000 0.479 145 E N -0.608 119.821 120.200 0.382 0.000 2.114 145 E HA -0.235 4.115 4.350 0.000 0.000 0.199 145 E C 2.272 179.004 176.600 0.221 0.000 1.008 145 E CA 1.764 58.307 56.400 0.239 0.000 0.810 145 E CB -0.312 29.482 29.700 0.157 0.000 0.739 145 E HN 0.316 nan 8.360 nan 0.000 0.456 146 S N 0.775 116.603 115.700 0.212 0.000 2.368 146 S HA -0.185 4.285 4.470 0.000 0.000 0.225 146 S C 2.244 176.980 174.600 0.227 0.000 1.030 146 S CA 1.328 59.632 58.200 0.173 0.000 0.999 146 S CB -0.320 62.959 63.200 0.132 0.000 0.844 146 S HN 0.393 nan 8.310 nan 0.000 0.459 147 S N 1.853 117.767 115.700 0.355 0.000 2.368 147 S HA -0.067 4.403 4.470 0.000 0.000 0.225 147 S C 1.914 176.735 174.600 0.369 0.000 1.030 147 S CA 1.439 59.894 58.200 0.424 0.000 0.999 147 S CB -0.536 62.980 63.200 0.527 0.000 0.844 147 S HN 0.383 nan 8.310 nan 0.000 0.459 148 S N 1.186 117.112 115.700 0.377 0.000 2.404 148 S HA 0.352 4.822 4.470 0.000 0.000 0.223 148 S C 1.137 175.768 174.600 0.051 0.000 1.040 148 S CA 0.411 58.705 58.200 0.156 0.000 0.957 148 S CB -0.428 62.941 63.200 0.281 0.000 0.826 148 S HN 0.788 nan 8.310 nan 0.000 0.491 149 G N 1.687 110.544 108.800 0.096 0.000 2.389 149 G HA2 0.584 4.545 3.960 0.000 0.000 0.317 149 G HA3 0.584 4.545 3.960 0.000 0.000 0.317 149 G C -0.928 174.046 174.900 0.124 0.000 1.137 149 G CA -0.594 44.609 45.100 0.172 0.000 0.870 149 G HN 0.286 nan 8.290 nan 0.000 0.496 150 L N 0.118 121.431 121.223 0.150 0.000 2.350 150 L HA 0.878 5.218 4.340 0.000 0.000 0.260 150 L C -0.380 176.464 176.870 -0.043 0.000 1.015 150 L CA -1.278 53.597 54.840 0.058 0.000 0.821 150 L CB 1.525 43.639 42.059 0.093 0.000 1.370 150 L HN 0.340 nan 8.230 nan 0.000 0.416 151 V N -0.265 119.566 119.914 -0.138 0.000 2.966 151 V HA 0.473 4.593 4.120 0.000 0.000 0.317 151 V C -1.033 174.835 176.094 -0.375 0.000 1.070 151 V CA -0.375 61.826 62.300 -0.165 0.000 1.008 151 V CB 1.841 33.621 31.823 -0.071 0.000 1.070 151 V HN 0.896 nan 8.190 nan 0.000 0.457 152 W N 1.113 122.166 121.300 -0.412 0.000 2.702 152 W HA 0.641 5.301 4.660 0.000 0.000 0.331 152 W C -0.192 176.203 176.519 -0.207 0.000 1.049 152 W CA -0.344 56.724 57.345 -0.461 0.000 1.230 152 W CB 2.103 31.242 29.460 -0.536 0.000 1.408 152 W HN 0.774 nan 8.180 nan 0.000 0.492 153 T N 0.846 116.017 114.554 1.028 0.000 2.896 153 T HA 0.712 5.063 4.350 0.000 0.000 0.297 153 T C -0.856 174.234 174.700 0.651 0.000 1.108 153 T CA -0.740 61.663 62.100 0.504 0.000 1.004 153 T CB 1.775 70.741 68.868 0.163 0.000 1.159 153 T HN 0.325 nan 8.240 nan 0.000 0.499 154 S N 0.000 115.868 115.700 0.280 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.326 58.200 0.210 0.000 1.107 154 S CB 0.000 63.251 63.200 0.085 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517