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 2vwi_1_A DATA FIRST_RESID 13 DATA SEQUENCE NRDDYELQEV IGXXXTAVVQ AAYCXXXXEK VAIKRINXXX XXXXXXXXXX DATA SEQUENCE XXXAMSQCHH PNIVSYYTSF VVKDELWLVM KLLSGGSVLD IIKHIVAKGE DATA SEQUENCE HKSGVLDEST IATILREVLE GLEYLHKNGQ IHRDVKAGNI LLGEDGSVQI DATA SEQUENCE ADFGVSAFLA XXXXXXXXXX XXXXXGTPCW MAPEVMEQVR GYDFKADIWS DATA SEQUENCE FGITAIELAT GAAPYHKYPP MKVLMLTLQN DPPSLETXXX XXEMLKKYGK DATA SEQUENCE SFRKMISLCL QKDPEKRPTA AELLRHKFFQ 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.280 175.510 -0.383 0.000 1.280 13 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 13 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 14 R N 0.703 121.007 120.500 -0.327 0.000 2.801 14 R HA 0.571 4.911 4.340 -0.000 0.000 0.273 14 R C 0.279 176.438 176.300 -0.235 0.000 1.080 14 R CA 0.878 56.740 56.100 -0.396 0.000 1.197 14 R CB -1.405 28.777 30.300 -0.197 0.000 1.109 14 R HN 1.463 nan 8.270 nan 0.000 0.535 15 D N -0.972 119.344 120.400 -0.141 0.000 2.344 15 D HA 0.489 5.129 4.640 -0.000 0.000 0.239 15 D C 0.851 177.140 176.300 -0.017 0.000 1.064 15 D CA 1.049 55.094 54.000 0.075 0.000 0.829 15 D CB 0.376 41.289 40.800 0.187 0.000 1.129 15 D HN 1.621 nan 8.370 nan 0.000 0.506 16 D N -0.492 119.864 120.400 -0.073 0.000 3.046 16 D HA -0.152 4.488 4.640 -0.000 0.000 0.210 16 D C 0.051 176.122 176.300 -0.382 0.000 1.124 16 D CA 1.552 55.428 54.000 -0.207 0.000 0.986 16 D CB -2.504 38.138 40.800 -0.263 0.000 1.118 16 D HN 0.833 nan 8.370 nan 0.000 0.416 17 Y N -0.560 119.688 120.300 -0.085 0.000 2.331 17 Y HA 0.524 5.074 4.550 -0.000 0.000 0.326 17 Y C -0.005 175.841 175.900 -0.089 0.000 1.020 17 Y CA -0.940 57.109 58.100 -0.085 0.000 1.136 17 Y CB 2.002 40.406 38.460 -0.094 0.000 1.157 17 Y HN 0.283 nan 8.280 nan 0.000 0.444 18 E N 4.606 124.832 120.200 0.044 0.000 2.105 18 E HA 0.207 4.557 4.350 -0.000 0.000 0.285 18 E C -0.835 175.772 176.600 0.011 0.000 1.055 18 E CA -0.575 55.833 56.400 0.014 0.000 0.843 18 E CB 0.649 30.345 29.700 -0.005 0.000 1.067 18 E HN 0.697 nan 8.360 nan 0.000 0.398 19 L N 5.238 126.457 121.223 -0.007 0.000 2.597 19 L HA -0.028 4.312 4.340 -0.000 0.000 0.271 19 L C 0.154 177.027 176.870 0.006 0.000 1.157 19 L CA 0.561 55.389 54.840 -0.021 0.000 0.928 19 L CB 0.110 42.161 42.059 -0.014 0.000 1.216 19 L HN 0.713 nan 8.230 nan 0.000 0.481 20 Q N 3.196 123.003 119.800 0.011 0.000 3.082 20 Q HA 0.276 4.616 4.340 -0.000 0.000 0.197 20 Q C -0.445 175.573 176.000 0.030 0.000 1.138 20 Q CA -0.833 54.983 55.803 0.021 0.000 0.544 20 Q CB 0.299 29.051 28.738 0.023 0.000 4.702 20 Q HN 0.652 nan 8.270 nan 0.000 0.323 21 E N 1.162 121.382 120.200 0.033 0.000 2.398 21 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 21 E C -0.627 176.001 176.600 0.047 0.000 1.046 21 E CA -0.094 56.328 56.400 0.038 0.000 0.908 21 E CB 0.624 30.345 29.700 0.035 0.000 0.963 21 E HN 0.151 nan 8.360 nan 0.000 0.431 22 V N 4.404 124.348 119.914 0.050 0.000 2.530 22 V HA 0.033 4.153 4.120 -0.000 0.000 0.282 22 V C 1.584 177.710 176.094 0.053 0.000 1.048 22 V CA -0.151 62.184 62.300 0.058 0.000 0.997 22 V CB 0.560 32.416 31.823 0.056 0.000 0.987 22 V HN 0.673 nan 8.190 nan 0.000 0.477 23 I N 2.896 123.502 120.570 0.059 0.000 2.206 23 I HA 0.353 4.523 4.170 -0.000 0.000 0.239 23 I C 1.240 177.386 176.117 0.049 0.000 1.078 23 I CA 1.416 62.749 61.300 0.056 0.000 1.367 23 I CB -0.157 37.880 38.000 0.063 0.000 1.078 23 I HN 0.847 nan 8.210 nan 0.000 0.413 29 A N 1.064 123.853 122.820 -0.051 0.000 3.411 29 A HA 1.001 5.321 4.320 -0.000 0.000 0.197 29 A C 0.418 177.989 177.584 -0.021 0.000 1.630 29 A CA 0.084 52.092 52.037 -0.048 0.000 1.807 29 A CB -0.001 18.946 19.000 -0.089 0.000 1.519 29 A HN 1.259 nan 8.150 nan 0.000 0.502 30 V N -0.250 119.650 119.914 -0.023 0.000 2.834 30 V HA 0.611 4.731 4.120 -0.000 0.000 0.313 30 V C -1.042 175.093 176.094 0.068 0.000 1.060 30 V CA -0.469 61.847 62.300 0.028 0.000 0.989 30 V CB 1.820 33.669 31.823 0.043 0.000 1.041 30 V HN 0.516 nan 8.190 nan 0.000 0.459 31 V N 4.994 124.965 119.914 0.095 0.000 2.540 31 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 31 V C -0.519 175.652 176.094 0.129 0.000 1.035 31 V CA -0.574 61.803 62.300 0.127 0.000 0.873 31 V CB 1.588 33.472 31.823 0.102 0.000 0.992 31 V HN 0.927 nan 8.190 nan 0.000 0.428 32 Q N 1.992 121.882 119.800 0.149 0.000 2.375 32 Q HA 0.751 5.091 4.340 -0.000 0.000 0.271 32 Q C -0.406 175.632 176.000 0.063 0.000 1.074 32 Q CA -0.714 55.149 55.803 0.100 0.000 0.808 32 Q CB 2.796 31.596 28.738 0.104 0.000 1.327 32 Q HN 0.940 nan 8.270 nan 0.000 0.441 33 A N 1.284 124.137 122.820 0.055 0.000 2.407 33 A HA 0.734 5.054 4.320 -0.000 0.000 0.248 33 A C -0.629 176.976 177.584 0.036 0.000 1.082 33 A CA 0.233 52.300 52.037 0.051 0.000 0.785 33 A CB 0.427 19.458 19.000 0.051 0.000 1.020 33 A HN 0.705 nan 8.150 nan 0.000 0.489 34 A N -0.484 122.368 122.820 0.053 0.000 2.594 34 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 34 A C -0.635 176.997 177.584 0.079 0.000 1.071 34 A CA 0.114 52.188 52.037 0.063 0.000 0.685 34 A CB 0.205 19.253 19.000 0.080 0.000 1.285 34 A HN 2.238 nan 8.150 nan 0.000 0.405 35 Y N -0.154 120.176 120.300 0.049 0.000 2.425 35 Y HA 0.543 5.093 4.550 -0.000 0.000 0.347 35 Y C 1.008 176.885 175.900 -0.039 0.000 0.976 35 Y CA -0.678 57.428 58.100 0.010 0.000 1.190 35 Y CB -0.209 38.245 38.460 -0.010 0.000 1.136 35 Y HN 2.211 nan 8.280 nan 0.000 0.517 42 K N 1.047 121.464 120.400 0.029 0.000 2.336 42 K HA 0.655 4.975 4.320 -0.000 0.000 0.290 42 K C -0.085 176.567 176.600 0.088 0.000 1.067 42 K CA 0.485 56.803 56.287 0.052 0.000 0.962 42 K CB 0.299 32.828 32.500 0.047 0.000 1.008 42 K HN 0.729 nan 8.250 nan 0.000 0.467 43 V N 1.062 121.041 119.914 0.108 0.000 2.789 43 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 43 V C -0.287 175.891 176.094 0.139 0.000 1.073 43 V CA -1.041 61.356 62.300 0.162 0.000 0.921 43 V CB 2.029 33.982 31.823 0.216 0.000 1.009 43 V HN 1.050 nan 8.190 nan 0.000 0.426 44 A N 5.760 128.670 122.820 0.150 0.000 2.304 44 A HA 0.907 5.227 4.320 -0.000 0.000 0.323 44 A C -0.764 176.888 177.584 0.113 0.000 1.195 44 A CA -0.452 51.654 52.037 0.116 0.000 0.826 44 A CB 0.505 19.572 19.000 0.112 0.000 1.184 44 A HN 0.725 nan 8.150 nan 0.000 0.496 45 I N 1.299 121.913 120.570 0.074 0.000 2.474 45 I HA 0.624 4.794 4.170 -0.000 0.000 0.294 45 I C 0.445 176.701 176.117 0.232 0.000 1.005 45 I CA -0.824 60.523 61.300 0.078 0.000 1.113 45 I CB 1.925 39.820 38.000 -0.174 0.000 1.289 45 I HN 0.635 nan 8.210 nan 0.000 0.436 46 K N 3.542 124.093 120.400 0.252 0.000 2.265 46 K HA 0.840 5.160 4.320 -0.000 0.000 0.267 46 K C -0.064 176.585 176.600 0.081 0.000 0.994 46 K CA -0.676 55.722 56.287 0.185 0.000 0.860 46 K CB 1.116 33.680 32.500 0.106 0.000 1.099 46 K HN 0.801 nan 8.250 nan 0.000 0.448 47 R N 2.004 122.456 120.500 -0.080 0.000 2.390 47 R HA 0.707 5.047 4.340 -0.000 0.000 0.291 47 R C -0.170 175.912 176.300 -0.363 0.000 1.070 47 R CA -0.300 55.453 56.100 -0.579 0.000 1.014 47 R CB 0.007 29.908 30.300 -0.666 0.000 1.007 47 R HN 0.683 nan 8.270 nan 0.000 0.466 48 I N 1.457 121.770 120.570 -0.430 0.000 2.509 48 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 48 I C 0.926 176.878 176.117 -0.274 0.000 1.020 48 I CA -1.548 59.576 61.300 -0.293 0.000 1.088 48 I CB 1.009 38.837 38.000 -0.287 0.000 1.267 48 I HN 0.986 nan 8.210 nan 0.000 0.430 67 M N -1.352 118.274 119.600 0.044 0.000 2.371 67 M HA 0.704 5.184 4.480 -0.000 0.000 0.287 67 M C 0.339 176.677 176.300 0.064 0.000 1.149 67 M CA 0.168 55.504 55.300 0.061 0.000 0.929 67 M CB 0.653 33.292 32.600 0.066 0.000 1.683 67 M HN 1.603 nan 8.290 nan 0.000 0.470 68 S N 0.618 116.357 115.700 0.066 0.000 4.035 68 S HA -0.124 4.346 4.470 -0.000 0.000 0.339 68 S C 0.553 175.229 174.600 0.126 0.000 1.040 68 S CA 1.079 59.332 58.200 0.088 0.000 0.972 68 S CB -1.683 61.602 63.200 0.141 0.000 0.855 68 S HN 1.042 nan 8.310 nan 0.000 0.496 69 Q N -0.733 119.144 119.800 0.128 0.000 2.356 69 Q HA 0.188 4.528 4.340 -0.000 0.000 0.205 69 Q C 0.602 176.731 176.000 0.214 0.000 0.901 69 Q CA 0.155 56.043 55.803 0.142 0.000 0.938 69 Q CB 0.450 29.254 28.738 0.110 0.000 1.081 69 Q HN 0.746 nan 8.270 nan 0.000 0.517 70 C N 2.050 121.505 119.300 0.257 0.000 2.611 70 C HA 0.059 4.519 4.460 -0.000 0.000 0.416 70 C C 0.316 175.563 174.990 0.428 0.000 1.366 70 C CA 0.109 59.389 59.018 0.438 0.000 1.761 70 C CB -0.780 27.245 27.740 0.476 0.000 2.619 70 C HN 0.377 nan 8.230 nan 0.000 0.606 71 H N 2.255 121.508 119.070 0.305 0.000 3.224 71 H HA 0.370 4.926 4.556 0.000 0.000 0.331 71 H C -1.384 173.835 175.328 -0.182 0.000 1.002 71 H CA -0.288 55.792 56.048 0.053 0.000 1.473 71 H CB 1.016 30.815 29.762 0.061 0.000 1.830 71 H HN 0.958 nan 8.280 nan 0.000 0.485 72 H N 5.346 124.044 119.070 -0.619 0.000 3.085 72 H HA 0.193 4.749 4.556 -0.000 0.000 0.356 72 H C -2.092 172.974 175.328 -0.437 0.000 1.178 72 H CA -1.111 54.552 56.048 -0.642 0.000 1.214 72 H CB 2.282 31.515 29.762 -0.881 0.000 1.881 72 H HN 0.313 nan 8.280 nan 0.000 0.538 73 P HA -0.119 nan 4.420 nan 0.000 0.220 73 P C 0.187 177.424 177.300 -0.105 0.000 1.148 73 P CA 1.022 63.942 63.100 -0.300 0.000 0.803 73 P CB 0.445 31.954 31.700 -0.318 0.000 0.782 74 N N -0.300 118.455 118.700 0.090 0.000 2.314 74 N HA 0.159 4.899 4.740 -0.000 0.000 0.200 74 N C 0.361 175.901 175.510 0.050 0.000 1.135 74 N CA 0.246 53.359 53.050 0.104 0.000 0.835 74 N CB 0.511 39.086 38.487 0.147 0.000 0.989 74 N HN 0.301 nan 8.380 nan 0.000 0.478 75 I N 0.236 120.826 120.570 0.034 0.000 2.582 75 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 75 I C -0.332 175.776 176.117 -0.015 0.000 1.066 75 I CA -0.912 60.409 61.300 0.034 0.000 1.053 75 I CB 2.862 40.919 38.000 0.094 0.000 1.241 75 I HN -0.355 nan 8.210 nan 0.000 0.421 76 V N 4.531 124.446 119.914 0.001 0.000 2.387 76 V HA 0.225 4.345 4.120 -0.000 0.000 0.260 76 V C 0.370 176.346 176.094 -0.197 0.000 1.054 76 V CA 0.179 62.431 62.300 -0.080 0.000 0.967 76 V CB 0.494 32.296 31.823 -0.035 0.000 1.036 76 V HN 0.766 nan 8.190 nan 0.000 0.481 77 S N 4.228 119.768 115.700 -0.267 0.000 2.621 77 S HA 0.690 5.160 4.470 -0.000 0.000 0.302 77 S C -0.824 173.520 174.600 -0.426 0.000 1.093 77 S CA -0.601 57.377 58.200 -0.371 0.000 1.017 77 S CB 0.966 64.101 63.200 -0.108 0.000 1.077 77 S HN 0.516 nan 8.310 nan 0.000 0.517 78 Y N 2.772 123.034 120.300 -0.063 0.000 2.359 78 Y HA 0.241 4.791 4.550 -0.000 0.000 0.334 78 Y C 0.638 176.531 175.900 -0.010 0.000 1.058 78 Y CA -0.299 57.769 58.100 -0.052 0.000 1.244 78 Y CB 0.260 38.711 38.460 -0.015 0.000 1.187 78 Y HN 0.692 nan 8.280 nan 0.000 0.510 79 Y N 1.234 121.678 120.300 0.240 0.000 2.133 79 Y HA -0.091 4.459 4.550 0.000 0.000 0.287 79 Y C 1.036 177.047 175.900 0.185 0.000 1.134 79 Y CA 0.847 59.062 58.100 0.192 0.000 1.133 79 Y CB -0.078 38.491 38.460 0.183 0.000 0.987 79 Y HN 0.448 nan 8.280 nan 0.000 0.502 80 T N -1.238 113.538 114.554 0.369 0.000 2.843 80 T HA 0.543 4.893 4.350 -0.000 0.000 0.302 80 T C -1.104 173.708 174.700 0.187 0.000 1.232 80 T CA -0.939 61.329 62.100 0.280 0.000 1.009 80 T CB 2.030 71.099 68.868 0.334 0.000 1.254 80 T HN 0.006 nan 8.240 nan 0.000 0.504 81 S N 1.005 116.791 115.700 0.143 0.000 2.672 81 S HA 0.855 5.325 4.470 -0.000 0.000 0.291 81 S C -0.962 173.704 174.600 0.111 0.000 1.145 81 S CA -0.995 57.198 58.200 -0.012 0.000 1.013 81 S CB 0.569 63.688 63.200 -0.136 0.000 1.017 81 S HN 0.853 nan 8.310 nan 0.000 0.487 82 F N 0.192 120.157 119.950 0.025 0.000 2.643 82 F HA 0.882 5.409 4.527 0.000 0.000 0.314 82 F C -0.909 174.929 175.800 0.063 0.000 1.096 82 F CA -1.508 56.518 58.000 0.044 0.000 0.953 82 F CB 0.877 39.916 39.000 0.066 0.000 1.345 82 F HN 0.514 nan 8.300 nan 0.000 0.468 83 V N 1.554 121.620 119.914 0.253 0.000 2.716 83 V HA 0.799 4.919 4.120 -0.000 0.000 0.304 83 V C 0.076 176.334 176.094 0.273 0.000 1.053 83 V CA 0.390 62.762 62.300 0.120 0.000 0.984 83 V CB 1.289 33.140 31.823 0.047 0.000 1.021 83 V HN 1.118 nan 8.190 nan 0.000 0.467 84 V N 3.631 123.638 119.914 0.155 0.000 3.668 84 V HA 0.799 4.919 4.120 -0.000 0.000 0.199 84 V C 0.596 176.752 176.094 0.103 0.000 1.241 84 V CA 0.861 63.298 62.300 0.230 0.000 1.308 84 V CB -0.342 31.723 31.823 0.403 0.000 1.411 84 V HN 0.961 nan 8.190 nan 0.000 0.535 85 K N 0.195 120.608 120.400 0.021 0.000 2.739 85 K HA 0.609 4.929 4.320 -0.000 0.000 0.288 85 K C 0.185 176.746 176.600 -0.065 0.000 1.142 85 K CA 0.957 57.242 56.287 -0.004 0.000 1.060 85 K CB -0.037 32.479 32.500 0.027 0.000 1.338 85 K HN 2.308 nan 8.250 nan 0.000 0.514 86 D N 0.386 120.741 120.400 -0.076 0.000 3.067 86 D HA -0.198 4.442 4.640 -0.000 0.000 0.216 86 D C 0.119 176.311 176.300 -0.179 0.000 1.162 86 D CA 2.141 56.078 54.000 -0.105 0.000 0.960 86 D CB -1.583 39.169 40.800 -0.080 0.000 1.129 86 D HN 0.845 nan 8.370 nan 0.000 0.408 87 E N -1.445 118.605 120.200 -0.249 0.000 2.222 87 E HA 0.706 5.056 4.350 -0.000 0.000 0.267 87 E C -0.648 175.655 176.600 -0.495 0.000 0.884 87 E CA -0.830 55.305 56.400 -0.442 0.000 0.764 87 E CB 2.503 31.806 29.700 -0.662 0.000 1.169 87 E HN 0.481 nan 8.360 nan 0.000 0.413 88 L N 3.699 124.613 121.223 -0.516 0.000 2.276 88 L HA 0.388 4.728 4.340 -0.000 0.000 0.286 88 L C -1.206 175.334 176.870 -0.549 0.000 1.024 88 L CA -0.536 54.034 54.840 -0.450 0.000 0.826 88 L CB 0.506 42.352 42.059 -0.355 0.000 1.211 88 L HN 0.537 nan 8.230 nan 0.000 0.422 89 W N 6.144 127.144 121.300 -0.501 0.000 2.316 89 W HA 0.446 5.106 4.660 -0.000 0.000 0.311 89 W C -0.620 175.534 176.519 -0.608 0.000 1.217 89 W CA -0.529 56.433 57.345 -0.638 0.000 1.199 89 W CB 1.000 29.812 29.460 -1.079 0.000 1.202 89 W HN 0.274 nan 8.180 nan 0.000 0.528 90 L N 4.974 126.139 121.223 -0.096 0.000 2.353 90 L HA 0.339 4.679 4.340 -0.000 0.000 0.270 90 L C -0.356 176.550 176.870 0.060 0.000 1.003 90 L CA -0.937 53.829 54.840 -0.123 0.000 0.862 90 L CB 0.801 42.709 42.059 -0.252 0.000 1.221 90 L HN 0.077 nan 8.230 nan 0.000 0.430 91 V N 5.408 125.369 119.914 0.079 0.000 2.488 91 V HA 0.384 4.504 4.120 -0.000 0.000 0.277 91 V C 0.417 176.706 176.094 0.325 0.000 1.046 91 V CA 0.023 62.431 62.300 0.180 0.000 0.986 91 V CB 1.032 32.981 31.823 0.210 0.000 0.989 91 V HN 0.797 nan 8.190 nan 0.000 0.475 92 M N 3.071 122.847 119.600 0.293 0.000 2.683 92 M HA 0.696 5.176 4.480 -0.000 0.000 0.274 92 M C -0.871 175.577 176.300 0.246 0.000 1.272 92 M CA -1.318 54.071 55.300 0.149 0.000 0.833 92 M CB 1.941 34.576 32.600 0.058 0.000 1.708 92 M HN 0.249 nan 8.290 nan 0.000 0.463 93 K N 1.535 122.012 120.400 0.128 0.000 2.451 93 K HA 0.333 4.653 4.320 -0.000 0.000 0.280 93 K C -1.068 175.620 176.600 0.146 0.000 1.020 93 K CA -0.234 56.198 56.287 0.242 0.000 1.008 93 K CB 0.448 33.037 32.500 0.148 0.000 0.917 93 K HN 0.665 nan 8.250 nan 0.000 0.478 94 L N 5.731 127.044 121.223 0.150 0.000 2.360 94 L HA 0.310 4.650 4.340 -0.000 0.000 0.276 94 L C -1.338 175.580 176.870 0.081 0.000 1.121 94 L CA 0.150 55.053 54.840 0.105 0.000 0.845 94 L CB 0.352 42.470 42.059 0.097 0.000 1.143 94 L HN 0.603 nan 8.230 nan 0.000 0.452 95 L N 4.973 126.235 121.223 0.066 0.000 2.301 95 L HA 0.348 4.688 4.340 -0.000 0.000 0.278 95 L C 1.121 178.021 176.870 0.050 0.000 1.022 95 L CA 0.240 55.112 54.840 0.053 0.000 0.854 95 L CB 1.372 43.459 42.059 0.046 0.000 1.226 95 L HN 0.813 nan 8.230 nan 0.000 0.429 96 S N -0.224 115.504 115.700 0.046 0.000 2.562 96 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 96 S C 1.607 176.232 174.600 0.041 0.000 0.975 96 S CA 0.335 58.561 58.200 0.043 0.000 0.918 96 S CB 0.019 63.242 63.200 0.039 0.000 0.772 96 S HN 0.673 nan 8.310 nan 0.000 0.531 97 G N 0.890 109.714 108.800 0.040 0.000 2.920 97 G HA2 0.466 4.426 3.960 -0.000 0.000 0.208 97 G HA3 0.466 4.426 3.960 -0.000 0.000 0.208 97 G C 0.935 175.863 174.900 0.048 0.000 1.159 97 G CA 0.046 45.170 45.100 0.040 0.000 0.784 97 G HN 1.028 nan 8.290 nan 0.000 0.535 98 G N -0.144 108.685 108.800 0.048 0.000 2.598 98 G HA2 0.013 3.973 3.960 -0.000 0.000 0.244 98 G HA3 0.013 3.973 3.960 -0.000 0.000 0.244 98 G C 0.304 175.229 174.900 0.042 0.000 1.302 98 G CA 0.378 45.508 45.100 0.049 0.000 0.903 98 G HN 1.555 nan 8.290 nan 0.000 0.575 99 S N -1.796 113.925 115.700 0.035 0.000 2.704 99 S HA 0.683 5.152 4.470 -0.000 0.000 0.305 99 S C 1.162 175.774 174.600 0.021 0.000 1.107 99 S CA 0.187 58.403 58.200 0.026 0.000 0.993 99 S CB 1.899 65.112 63.200 0.021 0.000 1.110 99 S HN 1.493 nan 8.310 nan 0.000 0.534 100 V N 1.030 120.954 119.914 0.015 0.000 2.515 100 V HA -0.099 4.021 4.120 -0.000 0.000 0.250 100 V C 2.296 178.386 176.094 -0.008 0.000 1.058 100 V CA 1.692 63.998 62.300 0.010 0.000 1.064 100 V CB -0.996 30.832 31.823 0.007 0.000 0.675 100 V HN 0.813 nan 8.190 nan 0.000 0.461 101 L N 0.371 121.582 121.223 -0.020 0.000 2.083 101 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 101 L C 2.082 178.902 176.870 -0.083 0.000 1.083 101 L CA 1.982 56.795 54.840 -0.046 0.000 0.752 101 L CB -0.821 41.216 42.059 -0.038 0.000 0.899 101 L HN 0.315 nan 8.230 nan 0.000 0.433 102 D N -0.219 120.135 120.400 -0.077 0.000 2.123 102 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 102 D C 2.307 178.497 176.300 -0.184 0.000 0.992 102 D CA 1.958 55.862 54.000 -0.161 0.000 0.833 102 D CB -0.145 40.631 40.800 -0.040 0.000 0.954 102 D HN 0.450 nan 8.370 nan 0.000 0.455 103 I N 0.709 121.290 120.570 0.019 0.000 2.179 103 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 103 I C 2.460 178.603 176.117 0.043 0.000 1.088 103 I CA 0.730 62.099 61.300 0.116 0.000 1.357 103 I CB -0.193 37.857 38.000 0.082 0.000 1.051 103 I HN -0.055 nan 8.210 nan 0.000 0.409 104 I N 0.729 121.286 120.570 -0.022 0.000 2.163 104 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 104 I C 2.510 178.573 176.117 -0.089 0.000 1.085 104 I CA 1.602 62.874 61.300 -0.046 0.000 1.347 104 I CB -0.396 37.567 38.000 -0.062 0.000 1.044 104 I HN 0.156 nan 8.210 nan 0.000 0.408 105 K N -0.248 120.061 120.400 -0.152 0.000 2.097 105 K HA -0.183 4.138 4.320 -0.000 0.000 0.206 105 K C 2.023 178.527 176.600 -0.161 0.000 1.049 105 K CA 1.480 57.653 56.287 -0.191 0.000 0.933 105 K CB -0.268 32.086 32.500 -0.244 0.000 0.717 105 K HN 0.483 nan 8.250 nan 0.000 0.442 106 H N 0.268 119.321 119.070 -0.029 0.000 2.326 106 H HA -0.053 4.503 4.556 -0.000 0.000 0.301 106 H C 2.075 177.393 175.328 -0.017 0.000 1.081 106 H CA 1.402 57.440 56.048 -0.017 0.000 1.334 106 H CB 0.006 29.765 29.762 -0.005 0.000 1.385 106 H HN 0.056 nan 8.280 nan 0.000 0.504 107 I N -0.044 120.586 120.570 0.101 0.000 2.179 107 I HA -0.251 3.918 4.170 -0.000 0.000 0.242 107 I C 2.132 178.251 176.117 0.002 0.000 1.088 107 I CA 0.899 62.237 61.300 0.064 0.000 1.357 107 I CB -0.162 37.875 38.000 0.062 0.000 1.051 107 I HN 0.103 nan 8.210 nan 0.000 0.409 108 V N 0.930 120.758 119.914 -0.144 0.000 2.407 108 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 108 V C 2.652 178.613 176.094 -0.220 0.000 1.055 108 V CA 1.871 63.918 62.300 -0.421 0.000 1.049 108 V CB -0.941 30.639 31.823 -0.404 0.000 0.662 108 V HN 0.498 nan 8.190 nan 0.000 0.455 109 A N -0.474 122.298 122.820 -0.079 0.000 1.969 109 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 109 A C 1.613 179.220 177.584 0.037 0.000 1.169 109 A CA 1.138 53.168 52.037 -0.011 0.000 0.635 109 A CB -0.178 18.832 19.000 0.016 0.000 0.810 109 A HN 0.566 nan 8.150 nan 0.000 0.445 110 K N -1.962 118.475 120.400 0.061 0.000 2.583 110 K HA 0.423 4.743 4.320 -0.000 0.000 0.266 110 K C 0.997 177.687 176.600 0.150 0.000 1.037 110 K CA 0.173 56.512 56.287 0.087 0.000 0.996 110 K CB 0.120 32.667 32.500 0.079 0.000 1.307 110 K HN 0.121 nan 8.250 nan 0.000 0.502 111 G N 0.541 109.418 108.800 0.128 0.000 3.575 111 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.273 111 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.273 111 G C 0.255 175.204 174.900 0.083 0.000 1.053 111 G CA -0.251 44.922 45.100 0.121 0.000 0.803 111 G HN 0.672 nan 8.290 nan 0.000 0.528 112 E N 0.409 120.690 120.200 0.135 0.000 2.437 112 E HA -0.001 4.349 4.350 -0.000 0.000 0.189 112 E C 1.010 177.680 176.600 0.117 0.000 1.054 112 E CA -0.337 56.113 56.400 0.084 0.000 0.874 112 E CB -0.309 29.431 29.700 0.066 0.000 1.011 112 E HN 0.568 nan 8.360 nan 0.000 0.474 113 H N 0.516 119.597 119.070 0.018 0.000 2.505 113 H HA 0.272 4.828 4.556 0.000 0.000 0.289 113 H C 1.317 176.660 175.328 0.025 0.000 1.052 113 H CA -0.308 55.756 56.048 0.025 0.000 1.156 113 H CB 0.199 29.975 29.762 0.023 0.000 1.507 113 H HN 0.082 nan 8.280 nan 0.000 0.548 114 K N 1.887 122.145 120.400 -0.237 0.000 2.057 114 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 114 K C 0.978 177.523 176.600 -0.092 0.000 1.049 114 K CA 1.677 57.841 56.287 -0.205 0.000 0.931 114 K CB 0.162 32.579 32.500 -0.138 0.000 0.714 114 K HN 0.349 nan 8.250 nan 0.000 0.440 115 S N -0.537 115.131 115.700 -0.052 0.000 2.588 115 S HA 0.416 4.886 4.470 -0.000 0.000 0.245 115 S C 0.118 174.700 174.600 -0.030 0.000 1.021 115 S CA -0.179 57.993 58.200 -0.046 0.000 1.006 115 S CB 0.717 63.876 63.200 -0.068 0.000 0.830 115 S HN 0.593 nan 8.310 nan 0.000 0.468 116 G N 0.051 108.891 108.800 0.067 0.000 2.515 116 G HA2 0.005 3.965 3.960 -0.000 0.000 0.686 116 G HA3 0.005 3.965 3.960 -0.000 0.000 0.686 116 G C -0.159 174.855 174.900 0.191 0.000 1.274 116 G CA -0.500 44.724 45.100 0.207 0.000 0.874 116 G HN 0.406 nan 8.290 nan 0.000 0.631 117 V N 0.435 120.490 119.914 0.235 0.000 2.403 117 V HA 0.336 4.456 4.120 -0.000 0.000 0.228 117 V C 1.406 177.578 176.094 0.131 0.000 1.082 117 V CA 1.074 63.468 62.300 0.156 0.000 1.073 117 V CB -0.643 31.238 31.823 0.096 0.000 0.696 117 V HN 0.637 nan 8.190 nan 0.000 0.485 118 L N 1.013 122.316 121.223 0.133 0.000 2.350 118 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 118 L C -0.181 176.773 176.870 0.141 0.000 1.099 118 L CA -0.014 54.885 54.840 0.099 0.000 0.808 118 L CB 0.237 42.329 42.059 0.056 0.000 1.149 118 L HN 0.262 nan 8.230 nan 0.000 0.442 119 D N 1.412 121.849 120.400 0.062 0.000 2.423 119 D HA -0.040 4.600 4.640 -0.000 0.000 0.238 119 D C 1.018 177.342 176.300 0.040 0.000 1.142 119 D CA 0.135 54.148 54.000 0.021 0.000 0.884 119 D CB 0.743 41.531 40.800 -0.019 0.000 1.199 119 D HN 0.581 nan 8.370 nan 0.000 0.438 120 E N 0.614 120.828 120.200 0.022 0.000 2.160 120 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 120 E C 1.615 178.184 176.600 -0.052 0.000 0.991 120 E CA 0.823 57.228 56.400 0.009 0.000 0.810 120 E CB 0.211 29.940 29.700 0.048 0.000 0.742 120 E HN 0.317 nan 8.360 nan 0.000 0.466 121 S N -0.927 114.735 115.700 -0.063 0.000 2.387 121 S HA -0.105 4.365 4.470 -0.000 0.000 0.226 121 S C 1.896 176.459 174.600 -0.061 0.000 1.026 121 S CA 1.640 59.787 58.200 -0.089 0.000 0.972 121 S CB -0.200 62.962 63.200 -0.064 0.000 0.814 121 S HN 0.303 nan 8.310 nan 0.000 0.477 122 T N 2.438 116.976 114.554 -0.026 0.000 2.812 122 T HA 0.107 4.457 4.350 -0.000 0.000 0.264 122 T C 1.723 176.432 174.700 0.015 0.000 1.042 122 T CA 1.313 63.412 62.100 -0.002 0.000 1.140 122 T CB -0.323 68.550 68.868 0.009 0.000 0.870 122 T HN 0.397 nan 8.240 nan 0.000 0.445 123 I N 1.598 122.174 120.570 0.010 0.000 2.226 123 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 123 I C 2.979 179.185 176.117 0.149 0.000 1.100 123 I CA 1.158 62.483 61.300 0.042 0.000 1.374 123 I CB -0.537 37.412 38.000 -0.085 0.000 1.057 123 I HN 0.196 nan 8.210 nan 0.000 0.413 124 A N 0.421 123.261 122.820 0.035 0.000 1.902 124 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 124 A C 2.389 180.058 177.584 0.142 0.000 1.181 124 A CA 2.456 54.430 52.037 -0.106 0.000 0.623 124 A CB -1.019 17.578 19.000 -0.672 0.000 0.818 124 A HN 0.394 nan 8.150 nan 0.000 0.443 125 T N 0.152 114.743 114.554 0.060 0.000 2.770 125 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 125 T C 1.831 176.591 174.700 0.100 0.000 1.039 125 T CA 1.429 63.570 62.100 0.068 0.000 1.142 125 T CB -0.359 68.523 68.868 0.024 0.000 0.868 125 T HN 0.408 nan 8.240 nan 0.000 0.435 126 I N 0.808 121.439 120.570 0.102 0.000 2.179 126 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 126 I C 2.242 178.451 176.117 0.153 0.000 1.088 126 I CA 1.239 62.597 61.300 0.097 0.000 1.357 126 I CB -0.334 37.708 38.000 0.070 0.000 1.051 126 I HN 0.181 nan 8.210 nan 0.000 0.409 127 L N 0.159 121.537 121.223 0.259 0.000 2.217 127 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 127 L C 2.723 179.816 176.870 0.373 0.000 1.107 127 L CA 0.879 55.969 54.840 0.415 0.000 0.783 127 L CB -0.583 41.808 42.059 0.553 0.000 0.919 127 L HN 0.270 nan 8.230 nan 0.000 0.442 128 R N 0.410 121.045 120.500 0.224 0.000 2.081 128 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 128 R C 2.117 178.372 176.300 -0.075 0.000 1.131 128 R CA 1.392 57.419 56.100 -0.122 0.000 0.960 128 R CB 0.037 30.330 30.300 -0.011 0.000 0.856 128 R HN 0.286 nan 8.270 nan 0.000 0.436 129 E N 0.251 120.461 120.200 0.017 0.000 2.051 129 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 129 E C 2.142 178.742 176.600 0.001 0.000 0.991 129 E CA 1.271 57.677 56.400 0.011 0.000 0.799 129 E CB -0.327 29.390 29.700 0.027 0.000 0.748 129 E HN 0.221 nan 8.360 nan 0.000 0.449 130 V N 1.532 121.475 119.914 0.048 0.000 2.287 130 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 130 V C 2.468 178.529 176.094 -0.056 0.000 1.053 130 V CA 1.434 63.762 62.300 0.046 0.000 1.027 130 V CB -0.504 31.430 31.823 0.185 0.000 0.646 130 V HN 0.153 nan 8.190 nan 0.000 0.447 131 L N -0.024 121.130 121.223 -0.114 0.000 2.141 131 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 131 L C 2.392 179.075 176.870 -0.313 0.000 1.094 131 L CA 1.761 56.366 54.840 -0.391 0.000 0.763 131 L CB -0.750 40.926 42.059 -0.638 0.000 0.908 131 L HN 0.382 nan 8.230 nan 0.000 0.437 132 E N -1.081 118.989 120.200 -0.217 0.000 2.152 132 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 132 E C 2.053 178.497 176.600 -0.261 0.000 0.983 132 E CA 0.859 57.157 56.400 -0.169 0.000 0.818 132 E CB -0.308 29.362 29.700 -0.050 0.000 0.758 132 E HN 0.633 nan 8.360 nan 0.000 0.467 133 G N 1.429 110.089 108.800 -0.233 0.000 2.418 133 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 133 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 133 G C 1.611 176.317 174.900 -0.323 0.000 1.158 133 G CA 0.359 45.283 45.100 -0.294 0.000 0.771 133 G HN 0.084 nan 8.290 nan 0.000 0.545 134 L N -0.077 120.927 121.223 -0.364 0.000 2.109 134 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 134 L C 2.711 179.135 176.870 -0.743 0.000 1.086 134 L CA 1.089 55.580 54.840 -0.581 0.000 0.760 134 L CB -0.356 41.400 42.059 -0.506 0.000 0.910 134 L HN 0.315 nan 8.230 nan 0.000 0.437 135 E N -0.008 119.930 120.200 -0.437 0.000 2.085 135 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 135 E C 2.189 178.647 176.600 -0.237 0.000 0.994 135 E CA 1.724 57.953 56.400 -0.284 0.000 0.801 135 E CB -0.165 29.423 29.700 -0.186 0.000 0.743 135 E HN 0.459 nan 8.360 nan 0.000 0.453 136 Y N 1.158 121.227 120.300 -0.386 0.000 2.145 136 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 136 Y C 2.028 177.792 175.900 -0.226 0.000 1.145 136 Y CA 1.627 59.533 58.100 -0.323 0.000 1.148 136 Y CB -0.320 37.802 38.460 -0.562 0.000 0.981 136 Y HN 0.011 nan 8.280 nan 0.000 0.507 137 L N -0.628 120.404 121.223 -0.318 0.000 2.042 137 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 137 L C 2.393 179.149 176.870 -0.189 0.000 1.076 137 L CA 2.055 56.719 54.840 -0.294 0.000 0.749 137 L CB -0.881 40.988 42.059 -0.317 0.000 0.893 137 L HN 0.409 nan 8.230 nan 0.000 0.432 138 H N -0.488 118.445 119.070 -0.229 0.000 2.423 138 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 138 H C 2.114 177.248 175.328 -0.324 0.000 1.075 138 H CA 0.655 56.538 56.048 -0.275 0.000 1.342 138 H CB 0.155 29.703 29.762 -0.355 0.000 1.395 138 H HN 0.235 nan 8.280 nan 0.000 0.530 139 K N 0.528 120.814 120.400 -0.190 0.000 2.283 139 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 139 K C 0.862 177.344 176.600 -0.198 0.000 1.048 139 K CA 0.630 56.799 56.287 -0.198 0.000 0.948 139 K CB 0.206 32.600 32.500 -0.176 0.000 0.742 139 K HN 0.334 nan 8.250 nan 0.000 0.458 140 N N -0.151 118.404 118.700 -0.242 0.000 2.235 140 N HA 0.028 4.768 4.740 -0.000 0.000 0.209 140 N C 0.456 175.917 175.510 -0.082 0.000 1.122 140 N CA 0.643 53.581 53.050 -0.187 0.000 0.845 140 N CB 1.373 39.690 38.487 -0.284 0.000 1.004 140 N HN 0.279 nan 8.380 nan 0.000 0.499 141 G N 1.008 109.765 108.800 -0.072 0.000 2.160 141 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 141 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 141 G C -0.043 174.885 174.900 0.046 0.000 1.008 141 G CA 0.098 45.186 45.100 -0.020 0.000 0.724 141 G HN 0.227 nan 8.290 nan 0.000 0.514 142 Q N -0.729 119.116 119.800 0.075 0.000 2.248 142 Q HA 0.779 5.119 4.340 -0.000 0.000 0.263 142 Q C 0.358 176.475 176.000 0.196 0.000 1.007 142 Q CA -0.481 55.422 55.803 0.167 0.000 0.877 142 Q CB 1.941 30.824 28.738 0.241 0.000 1.315 142 Q HN 0.474 nan 8.270 nan 0.000 0.454 143 I N 0.748 121.440 120.570 0.203 0.000 2.498 143 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 143 I C 1.277 177.448 176.117 0.091 0.000 1.032 143 I CA -0.664 60.766 61.300 0.217 0.000 1.073 143 I CB 1.946 40.097 38.000 0.252 0.000 1.251 143 I HN 0.670 nan 8.210 nan 0.000 0.426 144 H N 6.160 125.180 119.070 -0.083 0.000 2.333 144 H HA 0.038 4.594 4.556 -0.000 0.000 0.302 144 H C 0.969 176.359 175.328 0.104 0.000 1.075 144 H CA 2.054 57.980 56.048 -0.204 0.000 1.348 144 H CB 0.466 30.109 29.762 -0.199 0.000 1.393 144 H HN 0.653 nan 8.280 nan 0.000 0.509 145 R N -0.969 119.685 120.500 0.256 0.000 3.603 145 R HA -0.158 4.182 4.340 -0.000 0.000 0.479 145 R C -0.453 175.975 176.300 0.214 0.000 0.745 145 R CA 1.225 57.450 56.100 0.208 0.000 1.476 145 R CB -1.386 29.030 30.300 0.194 0.000 2.147 145 R HN 0.316 nan 8.270 nan 0.000 0.447 146 D N 0.548 121.185 120.400 0.394 0.000 2.992 146 D HA 0.116 4.756 4.640 -0.000 0.000 0.372 146 D C -0.882 175.637 176.300 0.364 0.000 1.374 146 D CA -0.095 54.105 54.000 0.334 0.000 0.769 146 D CB 0.990 41.930 40.800 0.233 0.000 1.215 146 D HN 0.082 nan 8.370 nan 0.000 0.473 147 V N 1.778 121.836 119.914 0.241 0.000 2.470 147 V HA 0.571 4.691 4.120 -0.000 0.000 0.276 147 V C -0.498 175.637 176.094 0.068 0.000 1.040 147 V CA 0.365 62.693 62.300 0.046 0.000 1.008 147 V CB 0.154 31.974 31.823 -0.006 0.000 0.990 147 V HN 0.325 nan 8.190 nan 0.000 0.477 148 K N 4.551 124.972 120.400 0.036 0.000 2.642 148 K HA 0.709 5.029 4.320 -0.000 0.000 0.290 148 K C 0.406 177.009 176.600 0.005 0.000 1.006 148 K CA -0.381 55.919 56.287 0.021 0.000 0.869 148 K CB 1.064 33.590 32.500 0.045 0.000 1.499 148 K HN 0.556 nan 8.250 nan 0.000 0.403 149 A N 0.904 123.716 122.820 -0.013 0.000 1.978 149 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 149 A C 1.969 179.554 177.584 0.001 0.000 1.170 149 A CA 2.201 54.228 52.037 -0.015 0.000 0.636 149 A CB -1.370 17.611 19.000 -0.031 0.000 0.810 149 A HN 0.875 nan 8.150 nan 0.000 0.448 150 G N -0.707 108.099 108.800 0.011 0.000 2.470 150 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 150 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 150 G C 1.083 176.009 174.900 0.044 0.000 1.121 150 G CA 0.913 46.027 45.100 0.023 0.000 0.766 150 G HN 0.526 nan 8.290 nan 0.000 0.553 151 N N 0.061 118.793 118.700 0.054 0.000 2.235 151 N HA 0.192 4.932 4.740 -0.000 0.000 0.209 151 N C -0.042 175.493 175.510 0.042 0.000 1.122 151 N CA -0.076 53.022 53.050 0.079 0.000 0.845 151 N CB 0.564 39.138 38.487 0.146 0.000 1.004 151 N HN 0.260 nan 8.380 nan 0.000 0.499 152 I N 1.940 122.523 120.570 0.022 0.000 2.287 152 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 152 I C -0.188 175.944 176.117 0.025 0.000 1.069 152 I CA -0.321 60.988 61.300 0.015 0.000 1.237 152 I CB 0.568 38.573 38.000 0.010 0.000 1.418 152 I HN -0.273 nan 8.210 nan 0.000 0.481 153 L N 6.980 128.221 121.223 0.030 0.000 2.334 153 L HA 0.547 4.887 4.340 -0.000 0.000 0.277 153 L C -0.370 176.517 176.870 0.029 0.000 1.075 153 L CA -0.666 54.194 54.840 0.034 0.000 0.804 153 L CB 1.248 43.331 42.059 0.042 0.000 1.174 153 L HN 0.439 nan 8.230 nan 0.000 0.438 154 L N 1.879 123.121 121.223 0.031 0.000 2.329 154 L HA 0.661 5.001 4.340 -0.000 0.000 0.279 154 L C 0.546 177.434 176.870 0.029 0.000 1.014 154 L CA -0.464 54.393 54.840 0.028 0.000 0.814 154 L CB 1.706 43.783 42.059 0.030 0.000 1.257 154 L HN 0.628 nan 8.230 nan 0.000 0.424 155 G N 0.058 108.873 108.800 0.024 0.000 2.462 155 G HA2 0.196 4.156 3.960 -0.000 0.000 0.319 155 G HA3 0.196 4.156 3.960 -0.000 0.000 0.319 155 G C 0.571 175.485 174.900 0.024 0.000 1.171 155 G CA -0.310 44.806 45.100 0.025 0.000 0.920 155 G HN 0.824 nan 8.290 nan 0.000 0.499 156 E N 0.116 120.331 120.200 0.026 0.000 2.130 156 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 156 E C 1.151 177.761 176.600 0.016 0.000 0.998 156 E CA 1.723 58.136 56.400 0.022 0.000 0.806 156 E CB -0.120 29.594 29.700 0.023 0.000 0.738 156 E HN 0.570 nan 8.360 nan 0.000 0.459 157 D N -0.407 120.002 120.400 0.015 0.000 2.263 157 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 157 D C 1.479 177.783 176.300 0.007 0.000 0.971 157 D CA 1.278 55.284 54.000 0.009 0.000 0.867 157 D CB -0.125 40.680 40.800 0.007 0.000 0.929 157 D HN 0.485 nan 8.370 nan 0.000 0.492 158 G N 1.000 109.806 108.800 0.010 0.000 2.144 158 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 158 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 158 G C 0.366 175.270 174.900 0.008 0.000 0.988 158 G CA 0.366 45.472 45.100 0.009 0.000 0.659 158 G HN 0.569 nan 8.290 nan 0.000 0.522 159 S N -0.867 114.836 115.700 0.006 0.000 2.585 159 S HA 0.664 5.134 4.470 -0.000 0.000 0.273 159 S C 0.128 174.732 174.600 0.006 0.000 1.339 159 S CA -0.164 58.036 58.200 -0.000 0.000 1.028 159 S CB 2.554 65.749 63.200 -0.007 0.000 0.906 159 S HN 1.075 nan 8.310 nan 0.000 0.528 160 V N 4.087 124.005 119.914 0.005 0.000 2.448 160 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 160 V C -0.420 175.679 176.094 0.008 0.000 1.025 160 V CA -0.552 61.756 62.300 0.013 0.000 0.859 160 V CB 1.091 32.928 31.823 0.022 0.000 0.988 160 V HN 1.015 nan 8.190 nan 0.000 0.431 161 Q N 4.836 124.642 119.800 0.009 0.000 2.377 161 Q HA 0.605 4.945 4.340 -0.000 0.000 0.279 161 Q C -1.337 174.666 176.000 0.007 0.000 1.049 161 Q CA -0.848 54.958 55.803 0.005 0.000 0.825 161 Q CB 2.674 31.411 28.738 -0.002 0.000 1.401 161 Q HN 0.610 nan 8.270 nan 0.000 0.404 162 I N 1.341 121.905 120.570 -0.010 0.000 2.519 162 I HA 0.479 4.649 4.170 -0.000 0.000 0.287 162 I C 0.751 176.927 176.117 0.098 0.000 1.047 162 I CA -0.629 60.654 61.300 -0.028 0.000 1.381 162 I CB 1.108 38.975 38.000 -0.221 0.000 1.417 162 I HN 0.784 nan 8.210 nan 0.000 0.540 163 A N 5.164 128.085 122.820 0.168 0.000 2.448 163 A HA 0.079 4.399 4.320 -0.000 0.000 0.239 163 A C 0.267 178.036 177.584 0.308 0.000 1.080 163 A CA -0.512 51.649 52.037 0.207 0.000 0.779 163 A CB 0.014 19.126 19.000 0.186 0.000 1.026 163 A HN 0.882 nan 8.150 nan 0.000 0.499 164 D N -0.304 120.191 120.400 0.159 0.000 2.472 164 D HA 0.052 4.692 4.640 -0.000 0.000 0.237 164 D C 0.020 176.426 176.300 0.177 0.000 1.141 164 D CA 0.606 54.656 54.000 0.083 0.000 0.875 164 D CB 0.331 41.091 40.800 -0.068 0.000 1.192 164 D HN 0.663 nan 8.370 nan 0.000 0.450 165 F N -1.634 118.280 119.950 -0.060 0.000 2.856 165 F HA 0.429 4.956 4.527 0.000 0.000 0.338 165 F C 1.721 177.547 175.800 0.043 0.000 1.100 165 F CA -0.242 57.678 58.000 -0.134 0.000 1.150 165 F CB 0.077 38.832 39.000 -0.407 0.000 1.101 165 F HN 0.373 nan 8.300 nan 0.000 0.548 166 G N 2.081 110.647 108.800 -0.389 0.000 2.446 166 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 166 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 166 G C 1.536 176.415 174.900 -0.035 0.000 1.168 166 G CA 2.146 47.120 45.100 -0.211 0.000 0.771 166 G HN 0.437 nan 8.290 nan 0.000 0.551 167 V N 0.253 120.180 119.914 0.021 0.000 2.427 167 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 167 V C 2.891 179.041 176.094 0.094 0.000 1.051 167 V CA 2.387 64.694 62.300 0.011 0.000 1.048 167 V CB -0.907 30.899 31.823 -0.028 0.000 0.666 167 V HN 0.492 nan 8.190 nan 0.000 0.456 168 S N 1.819 117.574 115.700 0.092 0.000 2.406 168 S HA 0.073 4.543 4.470 -0.000 0.000 0.228 168 S C 2.081 176.767 174.600 0.143 0.000 1.020 168 S CA 1.125 59.395 58.200 0.115 0.000 0.965 168 S CB -0.619 62.645 63.200 0.106 0.000 0.798 168 S HN 0.987 nan 8.310 nan 0.000 0.488 169 A N 0.684 123.592 122.820 0.146 0.000 2.067 169 A HA 0.160 4.480 4.320 -0.000 0.000 0.219 169 A C 1.813 179.477 177.584 0.133 0.000 1.158 169 A CA 0.914 53.044 52.037 0.156 0.000 0.661 169 A CB -0.965 18.122 19.000 0.145 0.000 0.801 169 A HN 0.562 nan 8.150 nan 0.000 0.452 170 F N -0.309 119.639 119.950 -0.003 0.000 2.186 170 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 170 F C 0.850 176.649 175.800 -0.003 0.000 1.090 170 F CA 0.711 58.702 58.000 -0.015 0.000 1.307 170 F CB -0.013 38.963 39.000 -0.039 0.000 1.019 170 F HN 0.145 nan 8.300 nan 0.000 0.489 171 L N 1.512 122.760 121.223 0.042 0.000 2.387 171 L HA 0.443 4.783 4.340 -0.000 0.000 0.267 171 L C 0.208 177.066 176.870 -0.019 0.000 1.197 171 L CA -0.191 54.628 54.840 -0.036 0.000 1.070 171 L CB -0.815 41.272 42.059 0.046 0.000 1.349 171 L HN 0.139 nan 8.230 nan 0.000 0.422 189 T N 0.000 114.609 114.554 0.091 0.000 2.821 189 T HA 0.634 4.984 4.350 -0.000 0.000 0.307 189 T C -1.913 172.915 174.700 0.214 0.000 1.034 189 T CA -1.299 60.898 62.100 0.162 0.000 0.953 189 T CB 1.862 70.878 68.868 0.246 0.000 0.968 189 T HN 0.360 nan 8.240 nan 0.000 0.462 190 P HA 0.305 nan 4.420 nan 0.000 0.262 190 P C 1.086 178.445 177.300 0.098 0.000 1.304 190 P CA -0.366 62.805 63.100 0.119 0.000 0.859 190 P CB -0.329 31.401 31.700 0.051 0.000 1.310 191 C N -1.234 118.101 119.300 0.058 0.000 2.410 191 C HA -0.046 4.414 4.460 -0.000 0.000 0.281 191 C C 1.952 176.740 174.990 -0.338 0.000 1.318 191 C CA 0.539 59.385 59.018 -0.286 0.000 1.776 191 C CB -1.523 25.763 27.740 -0.758 0.000 1.942 191 C HN 0.456 nan 8.230 nan 0.000 0.508 192 W N -0.923 120.371 121.300 -0.010 0.000 3.220 192 W HA 0.348 5.008 4.660 0.000 0.000 0.328 192 W C 0.679 177.192 176.519 -0.011 0.000 1.205 192 W CA -0.337 57.002 57.345 -0.010 0.000 1.773 192 W CB -0.390 29.064 29.460 -0.009 0.000 1.086 192 W HN 0.289 nan 8.180 nan 0.000 0.622 193 M N 0.937 120.642 119.600 0.173 0.000 2.239 193 M HA 0.237 4.717 4.480 -0.000 0.000 0.348 193 M C 0.787 177.118 176.300 0.051 0.000 1.239 193 M CA 0.024 55.383 55.300 0.099 0.000 1.114 193 M CB 0.787 33.429 32.600 0.070 0.000 1.641 193 M HN -0.230 nan 8.290 nan 0.000 0.453 194 A N 6.024 128.869 122.820 0.042 0.000 2.483 194 A HA 0.232 4.552 4.320 -0.000 0.000 0.238 194 A C -1.424 176.163 177.584 0.005 0.000 1.070 194 A CA -1.186 50.862 52.037 0.019 0.000 0.770 194 A CB -0.444 18.566 19.000 0.016 0.000 1.008 194 A HN 0.664 nan 8.150 nan 0.000 0.497 195 P HA -0.237 nan 4.420 nan 0.000 0.216 195 P C 1.112 178.403 177.300 -0.015 0.000 1.150 195 P CA 1.733 64.825 63.100 -0.015 0.000 0.837 195 P CB 0.007 31.694 31.700 -0.022 0.000 0.786 196 E N 0.337 120.529 120.200 -0.013 0.000 2.150 196 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 196 E C 1.908 178.503 176.600 -0.008 0.000 0.985 196 E CA 1.119 57.511 56.400 -0.014 0.000 0.814 196 E CB -1.374 28.317 29.700 -0.014 0.000 0.752 196 E HN 0.117 nan 8.360 nan 0.000 0.466 197 V N 1.711 121.625 119.914 -0.001 0.000 2.379 197 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 197 V C 2.720 178.815 176.094 0.002 0.000 1.044 197 V CA 1.853 64.155 62.300 0.004 0.000 1.036 197 V CB -0.567 31.264 31.823 0.014 0.000 0.664 197 V HN 0.185 nan 8.190 nan 0.000 0.453 198 M N -0.493 119.107 119.600 0.001 0.000 2.149 198 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 198 M C 2.294 178.589 176.300 -0.008 0.000 1.064 198 M CA 1.688 56.986 55.300 -0.003 0.000 1.102 198 M CB -0.542 32.053 32.600 -0.007 0.000 1.369 198 M HN 0.371 nan 8.290 nan 0.000 0.408 199 E N 0.388 120.581 120.200 -0.012 0.000 2.085 199 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 199 E C 1.937 178.536 176.600 -0.001 0.000 0.994 199 E CA 1.356 57.749 56.400 -0.012 0.000 0.801 199 E CB -0.382 29.305 29.700 -0.020 0.000 0.743 199 E HN 0.673 nan 8.360 nan 0.000 0.453 200 Q N 0.245 120.044 119.800 -0.002 0.000 2.119 200 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 200 Q C 2.389 178.385 176.000 -0.007 0.000 0.972 200 Q CA 1.059 56.862 55.803 0.000 0.000 0.847 200 Q CB 0.117 28.854 28.738 -0.002 0.000 0.903 200 Q HN 0.106 nan 8.270 nan 0.000 0.433 201 V N 0.611 120.521 119.914 -0.007 0.000 2.323 201 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 201 V C 2.306 178.389 176.094 -0.018 0.000 1.041 201 V CA 1.394 63.687 62.300 -0.011 0.000 1.025 201 V CB -0.520 31.302 31.823 -0.003 0.000 0.656 201 V HN 0.280 nan 8.190 nan 0.000 0.451 202 R N 0.170 120.661 120.500 -0.015 0.000 2.081 202 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 202 R C 1.484 177.767 176.300 -0.028 0.000 1.131 202 R CA 1.279 57.367 56.100 -0.020 0.000 0.960 202 R CB -0.728 29.562 30.300 -0.017 0.000 0.856 202 R HN 0.610 nan 8.270 nan 0.000 0.436 203 G N -0.561 108.231 108.800 -0.013 0.000 2.552 203 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.265 203 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.265 203 G C -0.459 174.478 174.900 0.062 0.000 1.234 203 G CA 0.542 45.636 45.100 -0.009 0.000 0.944 203 G HN 0.551 nan 8.290 nan 0.000 0.568 204 Y N -0.045 120.224 120.300 -0.052 0.000 2.588 204 Y HA 0.747 5.297 4.550 0.000 0.000 0.343 204 Y C -0.195 175.668 175.900 -0.061 0.000 1.065 204 Y CA -0.488 57.569 58.100 -0.072 0.000 1.038 204 Y CB 1.398 39.812 38.460 -0.076 0.000 1.297 204 Y HN 0.976 nan 8.280 nan 0.000 0.467 205 D N 1.061 121.498 120.400 0.062 0.000 2.808 205 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 205 D C 0.753 177.056 176.300 0.005 0.000 1.151 205 D CA -0.502 53.494 54.000 -0.006 0.000 1.089 205 D CB -0.259 40.497 40.800 -0.073 0.000 1.295 205 D HN 0.496 nan 8.370 nan 0.000 0.631 206 F N -0.484 119.392 119.950 -0.123 0.000 2.333 206 F HA 0.175 4.702 4.527 0.000 0.000 0.300 206 F C 1.584 177.225 175.800 -0.264 0.000 1.083 206 F CA 0.450 58.229 58.000 -0.367 0.000 1.395 206 F CB -0.688 37.804 39.000 -0.848 0.000 1.056 206 F HN -0.068 nan 8.300 nan 0.000 0.529 207 K N 1.455 121.373 120.400 -0.805 0.000 2.280 207 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 207 K C 2.277 178.817 176.600 -0.100 0.000 1.047 207 K CA 0.991 57.003 56.287 -0.458 0.000 0.942 207 K CB -0.824 31.381 32.500 -0.492 0.000 0.739 207 K HN 0.478 nan 8.250 nan 0.000 0.457 208 A N 1.792 124.580 122.820 -0.054 0.000 1.972 208 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 208 A C 1.706 179.372 177.584 0.135 0.000 1.169 208 A CA 1.668 53.716 52.037 0.018 0.000 0.635 208 A CB -0.248 18.719 19.000 -0.055 0.000 0.810 208 A HN 0.163 nan 8.150 nan 0.000 0.446 209 D N 0.070 120.568 120.400 0.164 0.000 2.144 209 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 209 D C 1.855 178.316 176.300 0.268 0.000 0.984 209 D CA 0.875 55.027 54.000 0.252 0.000 0.834 209 D CB -0.190 40.842 40.800 0.387 0.000 0.955 209 D HN 0.354 nan 8.370 nan 0.000 0.465 210 I N 0.281 120.988 120.570 0.228 0.000 2.226 210 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 210 I C 2.398 178.672 176.117 0.262 0.000 1.100 210 I CA 0.702 62.132 61.300 0.216 0.000 1.374 210 I CB -1.148 36.936 38.000 0.140 0.000 1.057 210 I HN 0.281 nan 8.210 nan 0.000 0.413 211 W N 2.428 123.769 121.300 0.068 0.000 2.333 211 W HA -0.233 4.427 4.660 -0.000 0.000 0.316 211 W C 2.565 179.121 176.519 0.062 0.000 1.215 211 W CA 2.013 59.384 57.345 0.042 0.000 1.278 211 W CB -0.453 29.005 29.460 -0.003 0.000 1.154 211 W HN 0.103 nan 8.180 nan 0.000 0.486 212 S N 0.748 116.666 115.700 0.363 0.000 2.383 212 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 212 S C 1.572 176.244 174.600 0.120 0.000 1.030 212 S CA 1.693 60.035 58.200 0.236 0.000 1.002 212 S CB -1.109 62.232 63.200 0.234 0.000 0.829 212 S HN 0.367 nan 8.310 nan 0.000 0.467 213 F N 2.491 122.453 119.950 0.021 0.000 2.134 213 F HA -0.060 4.467 4.527 0.000 0.000 0.299 213 F C 2.317 178.075 175.800 -0.070 0.000 1.097 213 F CA 1.350 59.347 58.000 -0.005 0.000 1.264 213 F CB -0.789 38.230 39.000 0.033 0.000 1.001 213 F HN 0.245 nan 8.300 nan 0.000 0.479 214 G N 0.880 109.637 108.800 -0.072 0.000 2.422 214 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 214 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 214 G C 1.603 176.261 174.900 -0.403 0.000 1.146 214 G CA 1.018 45.938 45.100 -0.299 0.000 0.769 214 G HN 0.365 nan 8.290 nan 0.000 0.547 215 I N 1.564 121.911 120.570 -0.372 0.000 2.315 215 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 215 I C 2.802 178.785 176.117 -0.223 0.000 1.117 215 I CA 1.398 62.524 61.300 -0.289 0.000 1.404 215 I CB -1.511 36.391 38.000 -0.164 0.000 1.071 215 I HN 0.111 nan 8.210 nan 0.000 0.419 216 T N 1.415 115.839 114.554 -0.217 0.000 2.821 216 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 216 T C 2.115 176.666 174.700 -0.248 0.000 1.046 216 T CA 1.327 63.304 62.100 -0.205 0.000 1.139 216 T CB -0.226 68.525 68.868 -0.194 0.000 0.871 216 T HN 0.440 nan 8.240 nan 0.000 0.454 217 A N 1.359 123.967 122.820 -0.353 0.000 1.902 217 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 217 A C 2.273 179.758 177.584 -0.165 0.000 1.181 217 A CA 1.203 53.093 52.037 -0.245 0.000 0.623 217 A CB -0.762 18.019 19.000 -0.364 0.000 0.818 217 A HN 0.531 nan 8.150 nan 0.000 0.443 218 I N -0.790 119.608 120.570 -0.287 0.000 2.252 218 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 218 I C 2.560 178.566 176.117 -0.186 0.000 1.102 218 I CA 1.697 62.834 61.300 -0.272 0.000 1.385 218 I CB -0.423 37.401 38.000 -0.294 0.000 1.064 218 I HN 0.515 nan 8.210 nan 0.000 0.414 219 E N 1.467 121.569 120.200 -0.164 0.000 2.085 219 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 219 E C 2.302 178.842 176.600 -0.101 0.000 0.994 219 E CA 1.218 57.541 56.400 -0.129 0.000 0.801 219 E CB 0.012 29.646 29.700 -0.111 0.000 0.743 219 E HN 0.482 nan 8.360 nan 0.000 0.453 220 L N -0.261 120.909 121.223 -0.088 0.000 2.291 220 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 220 L C 2.433 179.276 176.870 -0.046 0.000 1.120 220 L CA 0.812 55.620 54.840 -0.054 0.000 0.799 220 L CB -0.357 41.677 42.059 -0.041 0.000 0.925 220 L HN 0.183 nan 8.230 nan 0.000 0.446 221 A N 0.050 122.808 122.820 -0.104 0.000 1.956 221 A HA -0.057 4.263 4.320 -0.000 0.000 0.212 221 A C 2.284 179.842 177.584 -0.043 0.000 1.188 221 A CA 1.356 53.277 52.037 -0.194 0.000 0.675 221 A CB -0.309 18.321 19.000 -0.616 0.000 0.845 221 A HN 0.427 nan 8.150 nan 0.000 0.455 222 T N -5.872 108.640 114.554 -0.070 0.000 3.000 222 T HA 0.433 4.783 4.350 -0.000 0.000 0.248 222 T C 1.448 176.123 174.700 -0.042 0.000 1.034 222 T CA 1.224 63.306 62.100 -0.029 0.000 1.060 222 T CB 0.514 69.338 68.868 -0.072 0.000 0.983 222 T HN 1.605 nan 8.240 nan 0.000 0.482 223 G N 1.066 109.815 108.800 -0.085 0.000 2.195 223 G HA2 0.228 4.188 3.960 -0.000 0.000 0.224 223 G HA3 0.228 4.188 3.960 -0.000 0.000 0.224 223 G C 0.184 174.971 174.900 -0.189 0.000 0.990 223 G CA -0.272 44.754 45.100 -0.123 0.000 0.639 223 G HN 1.431 nan 8.290 nan 0.000 0.514 224 A N -0.916 121.768 122.820 -0.226 0.000 2.606 224 A HA 1.024 5.344 4.320 -0.000 0.000 0.293 224 A C 0.102 177.572 177.584 -0.190 0.000 1.082 224 A CA 0.437 52.289 52.037 -0.308 0.000 0.685 224 A CB 0.675 19.198 19.000 -0.795 0.000 1.284 224 A HN 2.073 nan 8.150 nan 0.000 0.408 225 A N 1.389 124.152 122.820 -0.094 0.000 2.445 225 A HA 0.581 4.901 4.320 -0.000 0.000 0.242 225 A C -1.418 176.182 177.584 0.028 0.000 1.075 225 A CA -0.822 51.202 52.037 -0.022 0.000 0.777 225 A CB -0.505 18.529 19.000 0.056 0.000 1.013 225 A HN 0.525 nan 8.150 nan 0.000 0.493 226 P HA -0.188 nan 4.420 nan 0.000 0.217 226 P C 0.110 177.272 177.300 -0.229 0.000 1.162 226 P CA 1.804 64.744 63.100 -0.266 0.000 0.901 226 P CB -0.089 31.289 31.700 -0.536 0.000 0.793 227 Y N -2.447 117.955 120.300 0.170 0.000 2.801 227 Y HA 0.131 4.681 4.550 -0.000 0.000 0.318 227 Y C 1.877 177.886 175.900 0.180 0.000 1.073 227 Y CA -0.475 57.734 58.100 0.180 0.000 1.360 227 Y CB -1.168 37.359 38.460 0.112 0.000 1.220 227 Y HN 0.264 nan 8.280 nan 0.000 0.536 228 H N -1.897 117.284 119.070 0.184 0.000 2.491 228 H HA -0.054 4.502 4.556 -0.000 0.000 0.290 228 H C 1.782 177.165 175.328 0.091 0.000 1.050 228 H CA 1.231 57.347 56.048 0.114 0.000 1.309 228 H CB 0.245 30.034 29.762 0.045 0.000 1.392 228 H HN 0.006 nan 8.280 nan 0.000 0.554 229 K N -0.160 119.923 120.400 -0.527 0.000 2.459 229 K HA 0.136 4.456 4.320 -0.000 0.000 0.193 229 K C -0.866 175.491 176.600 -0.404 0.000 1.030 229 K CA 0.070 56.053 56.287 -0.508 0.000 1.026 229 K CB 0.093 32.202 32.500 -0.652 0.000 0.809 229 K HN 0.356 nan 8.250 nan 0.000 0.504 230 Y N 0.711 120.981 120.300 -0.050 0.000 2.457 230 Y HA 0.338 4.888 4.550 -0.000 0.000 0.333 230 Y C -1.890 174.011 175.900 0.002 0.000 1.119 230 Y CA -3.019 55.072 58.100 -0.014 0.000 1.143 230 Y CB 0.727 39.185 38.460 -0.003 0.000 1.230 230 Y HN -0.027 nan 8.280 nan 0.000 0.469 231 P HA 0.007 nan 4.420 nan 0.000 0.265 231 P C -2.298 175.053 177.300 0.085 0.000 1.187 231 P CA -0.975 62.178 63.100 0.089 0.000 0.766 231 P CB 0.569 32.309 31.700 0.067 0.000 0.820 232 P HA -0.124 nan 4.420 nan 0.000 0.217 232 P C 1.419 178.737 177.300 0.031 0.000 1.151 232 P CA 1.774 64.907 63.100 0.055 0.000 0.849 232 P CB -0.175 31.551 31.700 0.043 0.000 0.787 233 M N -1.794 117.817 119.600 0.019 0.000 2.618 233 M HA 0.031 4.511 4.480 -0.000 0.000 0.240 233 M C 1.178 177.465 176.300 -0.022 0.000 1.123 233 M CA 0.994 56.292 55.300 -0.004 0.000 1.060 233 M CB -0.576 32.022 32.600 -0.004 0.000 1.535 233 M HN -0.117 nan 8.290 nan 0.000 0.507 234 K N -0.231 120.159 120.400 -0.016 0.000 2.354 234 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 234 K C 1.865 178.382 176.600 -0.138 0.000 1.045 234 K CA 0.405 56.652 56.287 -0.066 0.000 1.026 234 K CB -0.181 32.300 32.500 -0.033 0.000 0.866 234 K HN 0.284 nan 8.250 nan 0.000 0.530 235 V N 1.051 120.917 119.914 -0.080 0.000 2.594 235 V HA -0.171 3.949 4.120 -0.000 0.000 0.253 235 V C 1.934 177.942 176.094 -0.143 0.000 1.069 235 V CA 1.269 63.507 62.300 -0.104 0.000 1.082 235 V CB -0.352 31.517 31.823 0.075 0.000 0.680 235 V HN 0.235 nan 8.190 nan 0.000 0.469 236 L N -0.671 120.483 121.223 -0.115 0.000 1.970 236 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 236 L C 2.647 179.421 176.870 -0.160 0.000 1.071 236 L CA 2.869 57.632 54.840 -0.128 0.000 0.751 236 L CB -0.253 41.739 42.059 -0.111 0.000 0.889 236 L HN 0.343 nan 8.230 nan 0.000 0.432 237 M N -0.715 118.783 119.600 -0.171 0.000 2.108 237 M HA -0.276 4.204 4.480 -0.000 0.000 0.261 237 M C 2.156 178.298 176.300 -0.263 0.000 1.066 237 M CA 1.763 56.954 55.300 -0.182 0.000 1.107 237 M CB -0.300 32.203 32.600 -0.162 0.000 1.356 237 M HN 0.221 nan 8.290 nan 0.000 0.406 238 L N -0.874 120.095 121.223 -0.423 0.000 2.083 238 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 238 L C 2.438 178.930 176.870 -0.630 0.000 1.083 238 L CA 1.258 55.660 54.840 -0.729 0.000 0.752 238 L CB -0.828 40.450 42.059 -1.300 0.000 0.899 238 L HN 0.320 nan 8.230 nan 0.000 0.433 239 T N -0.144 114.192 114.554 -0.362 0.000 2.737 239 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 239 T C 1.906 176.611 174.700 0.009 0.000 1.038 239 T CA 1.205 63.309 62.100 0.007 0.000 1.144 239 T CB -0.187 68.746 68.868 0.108 0.000 0.866 239 T HN 0.188 nan 8.240 nan 0.000 0.434 240 L N 0.583 121.765 121.223 -0.069 0.000 2.109 240 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 240 L C 2.610 179.452 176.870 -0.046 0.000 1.086 240 L CA 0.843 55.652 54.840 -0.051 0.000 0.760 240 L CB -0.375 41.639 42.059 -0.076 0.000 0.910 240 L HN 0.145 nan 8.230 nan 0.000 0.437 241 Q N -0.113 119.639 119.800 -0.079 0.000 2.403 241 Q HA 0.152 4.492 4.340 -0.000 0.000 0.203 241 Q C -0.181 175.795 176.000 -0.040 0.000 0.932 241 Q CA 0.313 56.076 55.803 -0.067 0.000 0.945 241 Q CB 0.191 28.872 28.738 -0.096 0.000 1.045 241 Q HN 0.489 nan 8.270 nan 0.000 0.511 242 N N 0.526 119.219 118.700 -0.012 0.000 2.380 242 N HA 0.157 4.897 4.740 -0.000 0.000 0.290 242 N C -0.931 174.618 175.510 0.065 0.000 1.236 242 N CA -0.601 52.472 53.050 0.039 0.000 0.780 242 N CB 1.337 39.881 38.487 0.095 0.000 1.438 242 N HN -0.122 nan 8.380 nan 0.000 0.491 243 D N 1.467 121.903 120.400 0.059 0.000 2.506 243 D HA 0.084 4.724 4.640 -0.000 0.000 0.234 243 D C -2.064 174.281 176.300 0.075 0.000 1.143 243 D CA -0.134 53.896 54.000 0.050 0.000 0.871 243 D CB -0.120 40.696 40.800 0.027 0.000 1.190 243 D HN 0.161 nan 8.370 nan 0.000 0.459 244 P HA 0.017 nan 4.420 nan 0.000 0.261 244 P C -2.357 174.951 177.300 0.013 0.000 1.165 244 P CA -0.487 62.664 63.100 0.085 0.000 0.759 244 P CB -0.254 31.476 31.700 0.050 0.000 0.772 245 P HA 0.007 nan 4.420 nan 0.000 0.264 245 P C -0.125 177.053 177.300 -0.203 0.000 1.183 245 P CA 0.551 63.582 63.100 -0.115 0.000 0.763 245 P CB 0.369 31.975 31.700 -0.156 0.000 0.807 246 S N 1.818 117.397 115.700 -0.203 0.000 2.732 246 S HA 0.347 4.817 4.470 -0.000 0.000 0.293 246 S C 0.611 175.067 174.600 -0.241 0.000 1.159 246 S CA -0.729 57.336 58.200 -0.225 0.000 0.847 246 S CB 0.492 63.594 63.200 -0.162 0.000 1.169 246 S HN 0.183 nan 8.310 nan 0.000 0.501 247 L N 1.028 122.096 121.223 -0.259 0.000 2.261 247 L HA 0.077 4.417 4.340 -0.000 0.000 0.216 247 L C 2.045 178.828 176.870 -0.145 0.000 1.114 247 L CA 1.922 56.617 54.840 -0.242 0.000 0.777 247 L CB -0.985 40.918 42.059 -0.260 0.000 0.910 247 L HN 0.858 nan 8.230 nan 0.000 0.440 248 E N -1.408 118.723 120.200 -0.115 0.000 2.340 248 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 248 E C 1.203 177.759 176.600 -0.073 0.000 0.996 248 E CA 0.633 56.993 56.400 -0.067 0.000 0.869 248 E CB -0.180 29.494 29.700 -0.045 0.000 0.835 248 E HN 0.632 nan 8.360 nan 0.000 0.493 256 M N 0.258 119.863 119.600 0.009 0.000 2.691 256 M HA 0.614 5.094 4.480 -0.000 0.000 0.227 256 M C 1.830 178.136 176.300 0.010 0.000 1.120 256 M CA 0.869 56.172 55.300 0.005 0.000 1.034 256 M CB -1.179 31.415 32.600 -0.009 0.000 1.675 256 M HN 0.327 nan 8.290 nan 0.000 0.514 257 L N 0.141 121.384 121.223 0.033 0.000 2.675 257 L HA 0.068 4.408 4.340 -0.000 0.000 0.238 257 L C 0.654 177.606 176.870 0.137 0.000 1.155 257 L CA 0.727 55.607 54.840 0.067 0.000 0.881 257 L CB -0.470 41.645 42.059 0.094 0.000 1.008 257 L HN 0.335 nan 8.230 nan 0.000 0.443 258 K N 1.018 121.483 120.400 0.108 0.000 2.414 258 K HA 0.209 4.529 4.320 -0.000 0.000 0.251 258 K C 0.555 177.165 176.600 0.017 0.000 1.037 258 K CA -0.040 56.354 56.287 0.180 0.000 0.980 258 K CB 0.700 33.310 32.500 0.184 0.000 1.280 258 K HN 0.226 nan 8.250 nan 0.000 0.451 259 K N 0.463 120.745 120.400 -0.196 0.000 2.440 259 K HA 0.160 4.480 4.320 -0.000 0.000 0.206 259 K C -0.436 176.017 176.600 -0.245 0.000 1.025 259 K CA -0.331 55.822 56.287 -0.224 0.000 1.135 259 K CB 0.074 32.411 32.500 -0.272 0.000 0.856 259 K HN 0.162 nan 8.250 nan 0.000 0.502 260 Y N 1.402 121.734 120.300 0.054 0.000 2.319 260 Y HA 0.343 4.893 4.550 -0.000 0.000 0.328 260 Y C 1.398 177.362 175.900 0.108 0.000 1.133 260 Y CA -0.510 57.651 58.100 0.101 0.000 1.265 260 Y CB 1.096 39.688 38.460 0.221 0.000 1.218 260 Y HN 0.159 nan 8.280 nan 0.000 0.508 261 G N 2.072 111.030 108.800 0.263 0.000 2.621 261 G HA2 0.061 4.021 3.960 -0.000 0.000 0.271 261 G HA3 0.061 4.021 3.960 -0.000 0.000 0.271 261 G C 0.776 175.780 174.900 0.173 0.000 1.236 261 G CA -0.523 44.685 45.100 0.180 0.000 0.958 261 G HN 0.569 nan 8.290 nan 0.000 0.512 262 K N -0.361 120.109 120.400 0.116 0.000 2.155 262 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 262 K C 2.732 179.389 176.600 0.095 0.000 1.052 262 K CA 1.159 57.493 56.287 0.079 0.000 0.948 262 K CB -0.361 32.174 32.500 0.058 0.000 0.728 262 K HN 0.389 nan 8.250 nan 0.000 0.448 263 S N 0.107 115.901 115.700 0.158 0.000 2.382 263 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 263 S C 1.810 176.525 174.600 0.192 0.000 1.027 263 S CA 0.878 59.217 58.200 0.232 0.000 0.991 263 S CB -0.285 63.085 63.200 0.283 0.000 0.823 263 S HN 0.403 nan 8.310 nan 0.000 0.469 264 F N 1.759 121.640 119.950 -0.116 0.000 2.146 264 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 264 F C 2.374 177.919 175.800 -0.425 0.000 1.096 264 F CA 1.222 58.870 58.000 -0.588 0.000 1.275 264 F CB -0.059 38.651 39.000 -0.483 0.000 1.008 264 F HN 0.123 nan 8.300 nan 0.000 0.480 265 R N 0.325 120.644 120.500 -0.302 0.000 2.096 265 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 265 R C 2.199 178.335 176.300 -0.273 0.000 1.127 265 R CA 1.539 57.428 56.100 -0.353 0.000 0.968 265 R CB -0.368 29.834 30.300 -0.164 0.000 0.861 265 R HN 0.242 nan 8.270 nan 0.000 0.440 266 K N 0.455 120.775 120.400 -0.133 0.000 2.026 266 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 266 K C 2.182 178.702 176.600 -0.133 0.000 1.048 266 K CA 1.214 57.478 56.287 -0.039 0.000 0.929 266 K CB -0.014 32.564 32.500 0.129 0.000 0.713 266 K HN 0.051 nan 8.250 nan 0.000 0.439 267 M N 1.064 120.464 119.600 -0.334 0.000 2.108 267 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 267 M C 1.872 177.935 176.300 -0.395 0.000 1.066 267 M CA 1.644 56.572 55.300 -0.621 0.000 1.107 267 M CB -0.392 31.744 32.600 -0.774 0.000 1.356 267 M HN 0.211 nan 8.290 nan 0.000 0.406 268 I N 0.263 120.534 120.570 -0.498 0.000 2.179 268 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 268 I C 2.535 178.454 176.117 -0.330 0.000 1.088 268 I CA 1.665 62.680 61.300 -0.476 0.000 1.357 268 I CB -0.470 37.125 38.000 -0.675 0.000 1.051 268 I HN 0.414 nan 8.210 nan 0.000 0.409 269 S N 1.223 116.763 115.700 -0.267 0.000 2.382 269 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 269 S C 1.999 176.533 174.600 -0.111 0.000 1.027 269 S CA 0.954 59.049 58.200 -0.175 0.000 0.991 269 S CB -0.897 62.229 63.200 -0.122 0.000 0.823 269 S HN 0.403 nan 8.310 nan 0.000 0.469 270 L N 0.749 121.920 121.223 -0.087 0.000 2.017 270 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 270 L C 2.939 179.801 176.870 -0.014 0.000 1.073 270 L CA 1.345 56.172 54.840 -0.022 0.000 0.745 270 L CB -0.949 41.117 42.059 0.012 0.000 0.894 270 L HN 0.455 nan 8.230 nan 0.000 0.432 271 C N -0.352 118.918 119.300 -0.051 0.000 2.440 271 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 271 C C 1.842 176.777 174.990 -0.092 0.000 1.295 271 C CA 0.135 59.137 59.018 -0.026 0.000 1.738 271 C CB -0.740 26.986 27.740 -0.023 0.000 1.987 271 C HN 0.336 nan 8.230 nan 0.000 0.492 272 L N 1.510 122.583 121.223 -0.250 0.000 2.990 272 L HA 0.212 4.552 4.340 -0.000 0.000 0.231 272 L C -0.139 176.710 176.870 -0.034 0.000 1.341 272 L CA 0.297 54.846 54.840 -0.487 0.000 1.208 272 L CB -0.745 40.876 42.059 -0.730 0.000 1.571 272 L HN 0.487 nan 8.230 nan 0.000 0.453 273 Q N 0.048 119.959 119.800 0.185 0.000 2.271 273 Q HA 0.231 4.571 4.340 -0.000 0.000 0.258 273 Q C 0.468 176.670 176.000 0.335 0.000 0.936 273 Q CA -0.488 55.444 55.803 0.215 0.000 0.909 273 Q CB 2.309 31.113 28.738 0.110 0.000 1.253 273 Q HN 0.221 nan 8.270 nan 0.000 0.440 274 K N 0.787 121.336 120.400 0.248 0.000 2.103 274 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 274 K C -0.137 176.463 176.600 -0.000 0.000 1.048 274 K CA 1.024 57.367 56.287 0.094 0.000 0.930 274 K CB 0.205 32.731 32.500 0.043 0.000 0.716 274 K HN 0.573 nan 8.250 nan 0.000 0.444 275 D N 1.188 121.603 120.400 0.025 0.000 2.325 275 D HA 0.028 4.668 4.640 -0.000 0.000 0.251 275 D C -1.654 174.647 176.300 0.001 0.000 1.196 275 D CA -1.643 52.354 54.000 -0.006 0.000 0.866 275 D CB 1.214 42.013 40.800 -0.003 0.000 1.101 275 D HN 0.018 nan 8.370 nan 0.000 0.476 276 P HA -0.183 nan 4.420 nan 0.000 0.218 276 P C 1.201 178.462 177.300 -0.066 0.000 1.149 276 P CA 0.942 64.009 63.100 -0.055 0.000 0.817 276 P CB 0.642 32.278 31.700 -0.105 0.000 0.785 277 E N 1.363 121.533 120.200 -0.051 0.000 2.110 277 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 277 E C 1.861 178.456 176.600 -0.008 0.000 0.988 277 E CA 1.523 57.901 56.400 -0.037 0.000 0.804 277 E CB -0.621 29.065 29.700 -0.024 0.000 0.745 277 E HN 0.178 nan 8.360 nan 0.000 0.458 278 K N 0.186 120.589 120.400 0.006 0.000 2.288 278 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 278 K C 0.498 177.120 176.600 0.037 0.000 1.048 278 K CA 0.192 56.493 56.287 0.024 0.000 0.956 278 K CB 0.023 32.540 32.500 0.029 0.000 0.746 278 K HN 0.043 nan 8.250 nan 0.000 0.461 279 R N 2.310 122.830 120.500 0.034 0.000 2.537 279 R HA 0.066 4.406 4.340 -0.000 0.000 0.280 279 R C -2.269 174.062 176.300 0.052 0.000 1.058 279 R CA -1.402 54.728 56.100 0.049 0.000 1.057 279 R CB -0.001 30.331 30.300 0.054 0.000 0.973 279 R HN 0.033 nan 8.270 nan 0.000 0.438 280 P HA 0.001 nan 4.420 nan 0.000 0.274 280 P C -0.312 177.065 177.300 0.128 0.000 1.246 280 P CA -0.362 62.797 63.100 0.097 0.000 0.795 280 P CB 0.600 32.364 31.700 0.106 0.000 1.006 281 T N -2.530 112.121 114.554 0.162 0.000 2.828 281 T HA 0.327 4.677 4.350 -0.000 0.000 0.290 281 T C 1.580 176.355 174.700 0.126 0.000 1.019 281 T CA -0.002 62.235 62.100 0.228 0.000 1.031 281 T CB 0.233 69.211 68.868 0.183 0.000 1.001 281 T HN 0.418 nan 8.240 nan 0.000 0.531 282 A N 1.367 124.261 122.820 0.123 0.000 1.908 282 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 282 A C 2.653 180.196 177.584 -0.068 0.000 1.181 282 A CA 2.014 54.031 52.037 -0.033 0.000 0.627 282 A CB -1.569 17.391 19.000 -0.067 0.000 0.818 282 A HN 1.259 nan 8.150 nan 0.000 0.445 283 A N -0.438 122.367 122.820 -0.025 0.000 1.898 283 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 283 A C 1.920 179.514 177.584 0.017 0.000 1.181 283 A CA 1.657 53.682 52.037 -0.020 0.000 0.620 283 A CB -0.485 18.507 19.000 -0.013 0.000 0.819 283 A HN 0.637 nan 8.150 nan 0.000 0.442 284 E N -0.314 119.915 120.200 0.049 0.000 2.106 284 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 284 E C 1.917 178.593 176.600 0.126 0.000 0.984 284 E CA 0.795 57.246 56.400 0.084 0.000 0.806 284 E CB -0.212 29.544 29.700 0.093 0.000 0.750 284 E HN 0.583 nan 8.360 nan 0.000 0.458 285 L N 0.509 121.795 121.223 0.105 0.000 2.083 285 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 285 L C 2.111 179.104 176.870 0.204 0.000 1.083 285 L CA 0.401 55.341 54.840 0.167 0.000 0.752 285 L CB -0.112 41.976 42.059 0.048 0.000 0.899 285 L HN 0.235 nan 8.230 nan 0.000 0.433 286 L N -0.201 121.028 121.223 0.010 0.000 2.265 286 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 286 L C 2.491 179.439 176.870 0.129 0.000 1.117 286 L CA 1.601 56.411 54.840 -0.050 0.000 0.782 286 L CB -0.901 41.092 42.059 -0.110 0.000 0.914 286 L HN 0.220 nan 8.230 nan 0.000 0.441 287 R N -1.982 118.614 120.500 0.161 0.000 2.275 287 R HA -0.027 4.313 4.340 -0.000 0.000 0.199 287 R C 0.312 176.745 176.300 0.221 0.000 0.989 287 R CA -0.149 56.045 56.100 0.157 0.000 1.016 287 R CB -0.289 30.074 30.300 0.104 0.000 0.918 287 R HN 0.334 nan 8.270 nan 0.000 0.473 288 H N 1.414 120.638 119.070 0.256 0.000 2.972 288 H HA -0.052 4.504 4.556 -0.000 0.000 0.343 288 H C 1.370 176.840 175.328 0.237 0.000 1.054 288 H CA 0.796 57.001 56.048 0.261 0.000 1.412 288 H CB 0.958 30.925 29.762 0.341 0.000 1.385 288 H HN -0.173 nan 8.280 nan 0.000 0.600 289 K N 3.748 124.081 120.400 -0.112 0.000 2.113 289 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 289 K C 1.816 178.519 176.600 0.173 0.000 1.047 289 K CA 1.634 57.929 56.287 0.015 0.000 0.928 289 K CB -0.180 32.268 32.500 -0.087 0.000 0.716 289 K HN 0.683 nan 8.250 nan 0.000 0.446 290 F N 0.644 120.725 119.950 0.219 0.000 2.161 290 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 290 F C 0.113 175.834 175.800 -0.132 0.000 1.089 290 F CA 0.798 58.801 58.000 0.005 0.000 1.282 290 F CB 0.058 38.988 39.000 -0.118 0.000 1.010 290 F HN -0.164 nan 8.300 nan 0.000 0.485 291 F N 1.587 121.585 119.950 0.081 0.000 2.445 291 F HA 0.558 5.085 4.527 0.000 0.000 0.359 291 F C 0.552 176.313 175.800 -0.064 0.000 1.101 291 F CA 0.708 58.669 58.000 -0.066 0.000 1.177 291 F CB 0.060 39.119 39.000 0.099 0.000 1.110 291 F HN 0.189 nan 8.300 nan 0.000 0.522 292 Q N 0.000 119.828 119.800 0.046 0.000 2.315 292 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 292 Q CA 0.000 nan 55.803 nan 0.000 1.022 292 Q CB 0.000 nan 28.738 nan 0.000 1.108 292 Q HN 0.000 nan 8.270 nan 0.000 0.481