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 2av9_1_J DATA FIRST_RESID 6 DATA SEQUENCE RPLREQYLHF QPISTRWHDN DIYGHVNNVT YYAFFDTAVN TYLIERGGLD DATA SEQUENCE IQGGEVIGLV VSSSCDYFAP VAFPQRIEXG LRVARLGNSS VQYELALFLE DATA SEQUENCE GQREACAAGR FVHVFVERRS SRPVAIPQEL RDALAALQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.246 176.300 -0.090 0.000 0.893 6 R CA 0.000 55.867 56.100 -0.388 0.000 0.921 6 R CB 0.000 29.935 30.300 -0.608 0.000 0.687 7 P HA 0.113 nan 4.420 nan 0.000 0.268 7 P C -0.795 176.729 177.300 0.373 0.000 1.208 7 P CA -0.068 63.175 63.100 0.239 0.000 0.777 7 P CB 0.564 32.502 31.700 0.396 0.000 0.875 8 L N 1.780 123.231 121.223 0.379 0.000 2.313 8 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 8 L C 1.845 178.952 176.870 0.395 0.000 1.010 8 L CA -0.908 54.144 54.840 0.353 0.000 0.814 8 L CB 1.132 43.274 42.059 0.138 0.000 1.304 8 L HN 0.292 nan 8.230 nan 0.000 0.441 9 R N 0.311 120.774 120.500 -0.062 0.000 2.103 9 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 9 R C 1.407 177.857 176.300 0.250 0.000 1.142 9 R CA 1.691 57.682 56.100 -0.181 0.000 0.960 9 R CB -0.069 29.898 30.300 -0.556 0.000 0.858 9 R HN 0.598 nan 8.270 nan 0.000 0.439 10 E N 0.260 120.527 120.200 0.112 0.000 2.401 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 10 E C 1.277 177.944 176.600 0.111 0.000 1.023 10 E CA 0.845 57.311 56.400 0.110 0.000 0.859 10 E CB 0.070 29.791 29.700 0.035 0.000 0.780 10 E HN 0.372 nan 8.360 nan 0.000 0.523 11 Q N -0.888 118.973 119.800 0.102 0.000 2.403 11 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 11 Q C -0.583 175.094 176.000 -0.539 0.000 0.932 11 Q CA 0.227 55.912 55.803 -0.196 0.000 0.945 11 Q CB 0.350 28.922 28.738 -0.276 0.000 1.045 11 Q HN 0.286 nan 8.270 nan 0.000 0.511 12 Y N -1.548 118.821 120.300 0.116 0.000 2.528 12 Y HA 0.270 4.820 4.550 -0.000 0.000 0.335 12 Y C 0.479 176.321 175.900 -0.097 0.000 1.093 12 Y CA -0.906 57.162 58.100 -0.053 0.000 1.134 12 Y CB 1.056 39.393 38.460 -0.204 0.000 1.253 12 Y HN -0.174 nan 8.280 nan 0.000 0.478 13 L N 0.130 121.301 121.223 -0.087 0.000 2.609 13 L HA 0.183 4.523 4.340 -0.000 0.000 0.230 13 L C -0.073 176.738 176.870 -0.097 0.000 1.087 13 L CA 0.538 55.358 54.840 -0.034 0.000 0.874 13 L CB 0.138 42.186 42.059 -0.017 0.000 1.114 13 L HN 0.584 nan 8.230 nan 0.000 0.488 14 H N -0.943 117.807 119.070 -0.533 0.000 2.894 14 H HA 0.434 4.990 4.556 -0.000 0.000 0.367 14 H C -1.792 173.068 175.328 -0.780 0.000 1.144 14 H CA -0.710 55.080 56.048 -0.431 0.000 1.180 14 H CB 1.773 31.375 29.762 -0.265 0.000 1.758 14 H HN -0.166 nan 8.280 nan 0.000 0.541 15 F N 2.774 122.434 119.950 -0.484 0.000 2.561 15 F HA 0.306 4.832 4.527 -0.000 0.000 0.313 15 F C -0.365 175.270 175.800 -0.275 0.000 1.126 15 F CA -0.567 57.295 58.000 -0.230 0.000 0.918 15 F CB 2.240 41.154 39.000 -0.143 0.000 1.199 15 F HN 0.490 nan 8.300 nan 0.000 0.444 16 Q N 3.125 122.961 119.800 0.058 0.000 2.340 16 Q HA 0.646 4.986 4.340 -0.000 0.000 0.276 16 Q C -3.292 172.731 176.000 0.039 0.000 1.048 16 Q CA -2.202 53.632 55.803 0.050 0.000 0.832 16 Q CB 3.027 31.821 28.738 0.093 0.000 1.373 16 Q HN 0.250 nan 8.270 nan 0.000 0.409 17 P HA 0.435 nan 4.420 nan 0.000 0.277 17 P C -1.126 176.122 177.300 -0.086 0.000 1.240 17 P CA -0.364 62.718 63.100 -0.030 0.000 0.798 17 P CB 0.874 32.561 31.700 -0.022 0.000 0.979 18 I N 0.794 121.256 120.570 -0.180 0.000 2.571 18 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 18 I C -0.362 175.583 176.117 -0.288 0.000 1.115 18 I CA -0.359 60.760 61.300 -0.301 0.000 1.045 18 I CB 1.687 39.349 38.000 -0.564 0.000 1.238 18 I HN 0.411 nan 8.210 nan 0.000 0.424 19 S N 3.755 119.361 115.700 -0.156 0.000 2.632 19 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 19 S C 0.078 174.688 174.600 0.016 0.000 1.260 19 S CA -0.412 57.757 58.200 -0.053 0.000 1.010 19 S CB 1.298 64.502 63.200 0.007 0.000 0.965 19 S HN 0.684 nan 8.310 nan 0.000 0.534 20 T N -0.012 114.616 114.554 0.123 0.000 2.918 20 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 20 T C -0.209 174.732 174.700 0.401 0.000 1.001 20 T CA -1.043 61.229 62.100 0.287 0.000 1.041 20 T CB 0.515 69.569 68.868 0.310 0.000 1.028 20 T HN 0.728 nan 8.240 nan 0.000 0.511 21 R N -0.060 120.664 120.500 0.373 0.000 2.732 21 R HA 0.281 4.621 4.340 -0.000 0.000 0.278 21 R C 1.036 177.395 176.300 0.098 0.000 0.976 21 R CA -1.055 55.222 56.100 0.296 0.000 0.963 21 R CB 1.256 31.666 30.300 0.183 0.000 1.150 21 R HN 0.876 nan 8.270 nan 0.000 0.478 22 W N 1.956 122.959 121.300 -0.495 0.000 2.290 22 W HA -0.323 4.337 4.660 -0.000 0.000 0.323 22 W C 1.131 177.457 176.519 -0.323 0.000 1.260 22 W CA 2.072 58.877 57.345 -0.901 0.000 1.266 22 W CB -0.010 29.076 29.460 -0.623 0.000 1.149 22 W HN 0.667 nan 8.180 nan 0.000 0.482 23 H N 1.034 119.905 119.070 -0.330 0.000 2.536 23 H HA 0.054 4.610 4.556 -0.000 0.000 0.276 23 H C 1.374 176.556 175.328 -0.244 0.000 1.019 23 H CA 1.026 56.846 56.048 -0.380 0.000 1.159 23 H CB -0.635 29.027 29.762 -0.166 0.000 1.373 23 H HN 0.019 nan 8.280 nan 0.000 0.584 24 D N -0.348 119.919 120.400 -0.221 0.000 2.178 24 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 24 D C 0.204 176.349 176.300 -0.259 0.000 0.980 24 D CA 0.635 54.513 54.000 -0.203 0.000 0.842 24 D CB -0.196 40.585 40.800 -0.031 0.000 0.948 24 D HN 0.319 nan 8.370 nan 0.000 0.472 25 N N 2.049 120.579 118.700 -0.283 0.000 2.458 25 N HA 0.020 4.760 4.740 -0.000 0.000 0.258 25 N C 0.044 175.363 175.510 -0.318 0.000 1.219 25 N CA 0.116 53.012 53.050 -0.256 0.000 0.902 25 N CB 0.735 39.019 38.487 -0.339 0.000 1.076 25 N HN 0.195 nan 8.380 nan 0.000 0.455 26 D N 0.245 120.512 120.400 -0.223 0.000 2.539 26 D HA 0.080 4.720 4.640 -0.000 0.000 0.276 26 D C 1.392 177.544 176.300 -0.247 0.000 1.206 26 D CA -0.603 53.245 54.000 -0.253 0.000 1.081 26 D CB 0.344 41.001 40.800 -0.238 0.000 1.142 26 D HN 0.429 nan 8.370 nan 0.000 0.595 27 I N -0.928 119.449 120.570 -0.321 0.000 2.399 27 I HA -0.294 3.876 4.170 -0.000 0.000 0.254 27 I C 0.802 176.787 176.117 -0.220 0.000 1.146 27 I CA 1.238 62.348 61.300 -0.317 0.000 1.412 27 I CB -0.084 37.682 38.000 -0.389 0.000 1.076 27 I HN 0.256 nan 8.210 nan 0.000 0.432 28 Y N 1.139 121.393 120.300 -0.076 0.000 2.471 28 Y HA 0.336 4.886 4.550 -0.000 0.000 0.286 28 Y C 1.822 177.627 175.900 -0.159 0.000 1.188 28 Y CA -0.082 57.977 58.100 -0.068 0.000 1.286 28 Y CB -0.463 37.992 38.460 -0.009 0.000 1.072 28 Y HN 0.322 nan 8.280 nan 0.000 0.517 29 G N -0.750 107.989 108.800 -0.102 0.000 2.176 29 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 29 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 29 G C -0.063 174.605 174.900 -0.387 0.000 0.979 29 G CA 0.118 45.063 45.100 -0.258 0.000 0.641 29 G HN 0.533 nan 8.290 nan 0.000 0.530 30 H N -1.408 117.677 119.070 0.026 0.000 2.771 30 H HA 0.602 5.158 4.556 -0.000 0.000 0.367 30 H C 0.245 175.581 175.328 0.014 0.000 1.172 30 H CA -0.902 55.170 56.048 0.041 0.000 1.186 30 H CB 1.951 31.755 29.762 0.070 0.000 1.790 30 H HN 0.138 nan 8.280 nan 0.000 0.556 31 V N 2.371 122.402 119.914 0.196 0.000 2.617 31 V HA -0.142 3.978 4.120 -0.000 0.000 0.304 31 V C 0.754 176.921 176.094 0.122 0.000 1.040 31 V CA 0.311 62.670 62.300 0.098 0.000 1.149 31 V CB -0.079 31.793 31.823 0.082 0.000 0.914 31 V HN 0.720 nan 8.190 nan 0.000 0.487 32 N N 3.986 122.678 118.700 -0.012 0.000 2.508 32 N HA 0.021 4.761 4.740 -0.000 0.000 0.264 32 N C 1.084 176.604 175.510 0.017 0.000 1.216 32 N CA 0.014 53.036 53.050 -0.047 0.000 0.943 32 N CB 0.806 39.208 38.487 -0.143 0.000 1.113 32 N HN 0.819 nan 8.380 nan 0.000 0.447 33 N N 1.922 120.554 118.700 -0.113 0.000 2.381 33 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 33 N C 1.369 176.897 175.510 0.030 0.000 1.025 33 N CA 0.801 53.706 53.050 -0.242 0.000 0.888 33 N CB -0.073 37.985 38.487 -0.716 0.000 0.965 33 N HN 0.253 nan 8.380 nan 0.000 0.438 34 V N 0.345 120.273 119.914 0.023 0.000 2.427 34 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 34 V C 2.118 178.225 176.094 0.021 0.000 1.051 34 V CA 1.991 64.343 62.300 0.087 0.000 1.048 34 V CB -1.094 30.719 31.823 -0.017 0.000 0.666 34 V HN 0.432 nan 8.190 nan 0.000 0.456 35 T N -0.582 113.909 114.554 -0.104 0.000 2.849 35 T HA -0.219 4.131 4.350 -0.000 0.000 0.270 35 T C 1.712 175.996 174.700 -0.692 0.000 1.066 35 T CA 1.661 63.536 62.100 -0.374 0.000 1.130 35 T CB -0.401 68.202 68.868 -0.442 0.000 0.864 35 T HN 0.487 nan 8.240 nan 0.000 0.481 36 Y N 0.059 119.953 120.300 -0.677 0.000 2.207 36 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 36 Y C 2.030 177.274 175.900 -1.094 0.000 1.156 36 Y CA 0.619 58.196 58.100 -0.872 0.000 1.182 36 Y CB -0.847 37.139 38.460 -0.789 0.000 0.979 36 Y HN 0.368 nan 8.280 nan 0.000 0.521 37 Y N -1.324 118.639 120.300 -0.562 0.000 2.314 37 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 37 Y C 2.470 178.197 175.900 -0.289 0.000 1.129 37 Y CA 0.615 58.412 58.100 -0.505 0.000 1.201 37 Y CB -0.524 37.777 38.460 -0.266 0.000 0.999 37 Y HN 0.076 nan 8.280 nan 0.000 0.541 38 A N 0.113 122.858 122.820 -0.126 0.000 1.933 38 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 38 A C 1.833 179.503 177.584 0.143 0.000 1.175 38 A CA 1.351 53.367 52.037 -0.035 0.000 0.628 38 A CB -1.003 17.946 19.000 -0.085 0.000 0.814 38 A HN 0.382 nan 8.150 nan 0.000 0.444 39 F N -0.587 119.302 119.950 -0.102 0.000 2.126 39 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 39 F C 2.155 178.040 175.800 0.141 0.000 1.096 39 F CA 0.321 58.301 58.000 -0.034 0.000 1.255 39 F CB -1.526 37.402 39.000 -0.120 0.000 0.997 39 F HN 0.218 nan 8.300 nan 0.000 0.479 40 F N 0.881 120.931 119.950 0.167 0.000 2.069 40 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 40 F C 2.338 178.201 175.800 0.104 0.000 1.113 40 F CA 1.192 59.273 58.000 0.135 0.000 1.214 40 F CB -1.494 37.581 39.000 0.125 0.000 0.978 40 F HN -0.007 nan 8.300 nan 0.000 0.474 41 D N -0.649 119.849 120.400 0.164 0.000 2.144 41 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 41 D C 2.286 178.669 176.300 0.138 0.000 0.984 41 D CA 1.747 55.772 54.000 0.041 0.000 0.834 41 D CB -0.663 40.113 40.800 -0.041 0.000 0.955 41 D HN 0.180 nan 8.370 nan 0.000 0.465 42 T N 0.079 114.733 114.554 0.165 0.000 2.812 42 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 42 T C 1.961 176.749 174.700 0.146 0.000 1.042 42 T CA 1.267 63.456 62.100 0.149 0.000 1.140 42 T CB -0.206 68.755 68.868 0.155 0.000 0.870 42 T HN 0.178 nan 8.240 nan 0.000 0.445 43 A N 0.833 123.753 122.820 0.167 0.000 1.898 43 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 43 A C 2.549 180.204 177.584 0.118 0.000 1.181 43 A CA 1.189 53.315 52.037 0.149 0.000 0.620 43 A CB -0.900 18.190 19.000 0.149 0.000 0.819 43 A HN 0.341 nan 8.150 nan 0.000 0.442 44 V N 1.036 120.999 119.914 0.080 0.000 2.323 44 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 44 V C 2.160 178.330 176.094 0.127 0.000 1.041 44 V CA 1.992 64.266 62.300 -0.044 0.000 1.025 44 V CB -0.877 30.732 31.823 -0.357 0.000 0.656 44 V HN 0.554 nan 8.190 nan 0.000 0.451 45 N N 0.012 118.821 118.700 0.181 0.000 2.309 45 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 45 N C 1.835 177.434 175.510 0.147 0.000 1.018 45 N CA 1.701 54.870 53.050 0.198 0.000 0.876 45 N CB -0.451 38.149 38.487 0.188 0.000 0.972 45 N HN 0.456 nan 8.380 nan 0.000 0.434 46 T N 0.448 115.085 114.554 0.137 0.000 2.708 46 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 46 T C 1.735 176.494 174.700 0.099 0.000 1.037 46 T CA 0.922 63.092 62.100 0.116 0.000 1.146 46 T CB -0.461 68.487 68.868 0.133 0.000 0.865 46 T HN 0.312 nan 8.240 nan 0.000 0.435 47 Y N 1.702 122.002 120.300 0.000 0.000 2.181 47 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 47 Y C 2.000 177.888 175.900 -0.020 0.000 1.146 47 Y CA 1.099 59.147 58.100 -0.086 0.000 1.164 47 Y CB -0.465 37.829 38.460 -0.276 0.000 0.982 47 Y HN 0.117 nan 8.280 nan 0.000 0.515 48 L N -0.480 120.798 121.223 0.092 0.000 2.046 48 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 48 L C 2.387 179.241 176.870 -0.027 0.000 1.077 48 L CA 1.510 56.388 54.840 0.064 0.000 0.747 48 L CB -0.559 41.639 42.059 0.231 0.000 0.896 48 L HN 0.274 nan 8.230 nan 0.000 0.432 49 I N -0.395 120.178 120.570 0.004 0.000 2.252 49 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 49 I C 2.447 178.529 176.117 -0.059 0.000 1.102 49 I CA 1.397 62.693 61.300 -0.008 0.000 1.385 49 I CB -0.174 37.839 38.000 0.022 0.000 1.064 49 I HN 0.261 nan 8.210 nan 0.000 0.414 50 E N 0.037 120.179 120.200 -0.097 0.000 2.076 50 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 50 E C 2.219 178.706 176.600 -0.187 0.000 0.979 50 E CA 0.715 57.050 56.400 -0.107 0.000 0.807 50 E CB 0.165 29.825 29.700 -0.068 0.000 0.761 50 E HN 0.318 nan 8.360 nan 0.000 0.454 51 R N -0.883 119.386 120.500 -0.385 0.000 2.279 51 R HA 0.096 4.436 4.340 -0.000 0.000 0.195 51 R C 1.846 177.964 176.300 -0.303 0.000 0.905 51 R CA 0.505 56.353 56.100 -0.420 0.000 1.044 51 R CB 0.799 30.653 30.300 -0.743 0.000 1.056 51 R HN 0.095 nan 8.270 nan 0.000 0.535 52 G N -0.726 107.913 108.800 -0.268 0.000 2.986 52 G HA2 0.098 4.058 3.960 -0.000 0.000 0.213 52 G HA3 0.098 4.058 3.960 -0.000 0.000 0.213 52 G C 0.865 175.716 174.900 -0.082 0.000 1.156 52 G CA 0.489 45.511 45.100 -0.130 0.000 0.763 52 G HN 0.382 nan 8.290 nan 0.000 0.547 53 G N -1.309 107.445 108.800 -0.077 0.000 2.168 53 G HA2 0.073 4.033 3.960 -0.000 0.000 0.257 53 G HA3 0.073 4.033 3.960 -0.000 0.000 0.257 53 G C 0.595 175.483 174.900 -0.019 0.000 0.997 53 G CA 0.401 45.475 45.100 -0.043 0.000 0.708 53 G HN 1.447 nan 8.290 nan 0.000 0.520 54 L N -1.231 119.989 121.223 -0.004 0.000 2.540 54 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 54 L C 0.824 177.712 176.870 0.031 0.000 1.212 54 L CA 1.388 56.247 54.840 0.032 0.000 0.893 54 L CB -0.474 41.634 42.059 0.082 0.000 1.138 54 L HN 1.326 nan 8.230 nan 0.000 0.491 55 D N 2.401 122.820 120.400 0.032 0.000 2.477 55 D HA 0.499 5.139 4.640 -0.000 0.000 0.239 55 D C 1.194 177.516 176.300 0.036 0.000 1.102 55 D CA 0.225 54.241 54.000 0.028 0.000 0.901 55 D CB 0.639 nan 40.800 nan 0.000 1.026 55 D HN 1.205 nan 8.370 nan 0.000 0.515 56 I N -2.697 117.897 120.570 0.040 0.000 2.614 56 I HA -0.024 4.146 4.170 -0.000 0.000 0.258 56 I C 2.221 178.357 176.117 0.032 0.000 1.189 56 I CA 1.874 63.199 61.300 0.041 0.000 1.462 56 I CB -0.188 37.839 38.000 0.046 0.000 1.092 56 I HN 0.408 nan 8.210 nan 0.000 0.442 57 Q N 1.726 121.542 119.800 0.027 0.000 2.165 57 Q HA 0.249 4.589 4.340 -0.000 0.000 0.197 57 Q C 2.128 178.140 176.000 0.020 0.000 0.952 57 Q CA 1.171 56.987 55.803 0.022 0.000 0.848 57 Q CB -0.664 28.085 28.738 0.020 0.000 0.931 57 Q HN 0.710 nan 8.270 nan 0.000 0.470 58 G N -0.787 108.025 108.800 0.020 0.000 3.815 58 G HA2 0.447 4.407 3.960 -0.000 0.000 0.265 58 G HA3 0.447 4.407 3.960 -0.000 0.000 0.265 58 G C 0.714 175.625 174.900 0.019 0.000 1.026 58 G CA 0.562 45.672 45.100 0.017 0.000 0.868 58 G HN 0.772 nan 8.290 nan 0.000 0.476 59 G N -0.132 108.682 108.800 0.023 0.000 2.544 59 G HA2 0.336 4.296 3.960 -0.000 0.000 0.242 59 G HA3 0.336 4.296 3.960 -0.000 0.000 0.242 59 G C 0.406 175.323 174.900 0.028 0.000 1.247 59 G CA -0.207 44.908 45.100 0.026 0.000 0.840 59 G HN 0.196 nan 8.290 nan 0.000 0.578 60 E N -0.378 119.838 120.200 0.027 0.000 2.318 60 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 60 E C 0.244 176.868 176.600 0.040 0.000 0.998 60 E CA 0.120 56.537 56.400 0.028 0.000 0.859 60 E CB 0.404 30.116 29.700 0.020 0.000 0.812 60 E HN 0.201 nan 8.360 nan 0.000 0.492 61 V N 2.562 122.508 119.914 0.053 0.000 2.495 61 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 61 V C -0.012 176.160 176.094 0.130 0.000 1.031 61 V CA -0.674 61.680 62.300 0.090 0.000 0.871 61 V CB 1.618 33.493 31.823 0.086 0.000 0.988 61 V HN 0.118 nan 8.190 nan 0.000 0.432 62 I N 1.192 121.847 120.570 0.142 0.000 2.934 62 I HA 0.974 5.144 4.170 -0.000 0.000 0.306 62 I C 0.117 176.221 176.117 -0.021 0.000 1.110 62 I CA -0.867 60.492 61.300 0.100 0.000 1.019 62 I CB 2.506 40.518 38.000 0.021 0.000 1.227 62 I HN 0.637 nan 8.210 nan 0.000 0.434 63 G N 4.342 112.928 108.800 -0.356 0.000 2.343 63 G HA2 0.661 4.621 3.960 -0.000 0.000 0.319 63 G HA3 0.661 4.621 3.960 -0.000 0.000 0.319 63 G C -0.993 173.547 174.900 -0.601 0.000 1.126 63 G CA -0.683 43.745 45.100 -1.120 0.000 0.889 63 G HN 0.565 nan 8.290 nan 0.000 0.457 64 L N 2.019 123.048 121.223 -0.323 0.000 2.346 64 L HA 0.389 4.729 4.340 -0.000 0.000 0.274 64 L C -0.100 176.874 176.870 0.173 0.000 1.007 64 L CA -1.242 53.579 54.840 -0.032 0.000 0.818 64 L CB 2.379 44.420 42.059 -0.031 0.000 1.284 64 L HN 0.182 nan 8.230 nan 0.000 0.424 65 V N 3.340 123.390 119.914 0.226 0.000 2.470 65 V HA 0.019 4.139 4.120 -0.000 0.000 0.276 65 V C 0.929 177.101 176.094 0.130 0.000 1.040 65 V CA -0.129 62.315 62.300 0.239 0.000 1.008 65 V CB 1.179 33.049 31.823 0.079 0.000 0.990 65 V HN 0.715 nan 8.190 nan 0.000 0.477 66 V N 1.515 121.514 119.914 0.143 0.000 3.635 66 V HA 0.395 4.515 4.120 -0.000 0.000 0.266 66 V C 0.601 176.740 176.094 0.076 0.000 1.316 66 V CA 0.771 63.121 62.300 0.082 0.000 1.060 66 V CB 0.271 32.133 31.823 0.065 0.000 0.820 66 V HN 0.858 nan 8.190 nan 0.000 0.447 67 S N 0.309 116.079 115.700 0.117 0.000 2.596 67 S HA 0.847 5.317 4.470 -0.000 0.000 0.270 67 S C -0.611 174.097 174.600 0.180 0.000 1.155 67 S CA 0.150 58.413 58.200 0.105 0.000 0.827 67 S CB 1.980 65.231 63.200 0.085 0.000 1.130 67 S HN 1.558 nan 8.310 nan 0.000 0.467 68 S N -0.216 115.580 115.700 0.160 0.000 2.565 68 S HA 0.908 5.378 4.470 -0.000 0.000 0.269 68 S C -0.879 173.891 174.600 0.284 0.000 1.153 68 S CA -0.206 58.164 58.200 0.282 0.000 0.835 68 S CB 1.159 64.505 63.200 0.244 0.000 1.122 68 S HN 2.272 nan 8.310 nan 0.000 0.462 69 S N -0.347 115.602 115.700 0.414 0.000 2.565 69 S HA 0.814 5.284 4.470 -0.000 0.000 0.269 69 S C -1.172 173.603 174.600 0.291 0.000 1.153 69 S CA -0.780 57.623 58.200 0.337 0.000 0.835 69 S CB 1.219 64.523 63.200 0.174 0.000 1.122 69 S HN 1.752 nan 8.310 nan 0.000 0.462 70 C N 1.702 121.069 119.300 0.111 0.000 2.880 70 C HA 0.775 5.235 4.460 -0.000 0.000 0.320 70 C C -1.926 172.811 174.990 -0.422 0.000 1.176 70 C CA -0.298 58.565 59.018 -0.257 0.000 1.390 70 C CB 1.129 28.419 27.740 -0.750 0.000 1.846 70 C HN 1.001 nan 8.230 nan 0.000 0.478 71 D N 2.400 122.440 120.400 -0.601 0.000 2.362 71 D HA 0.448 5.088 4.640 -0.000 0.000 0.247 71 D C -1.450 174.132 176.300 -1.197 0.000 1.050 71 D CA 0.069 53.648 54.000 -0.702 0.000 0.839 71 D CB 1.493 41.959 40.800 -0.556 0.000 1.283 71 D HN 0.538 nan 8.370 nan 0.000 0.477 72 Y N 1.350 121.187 120.300 -0.773 0.000 2.328 72 Y HA 0.266 4.816 4.550 -0.000 0.000 0.336 72 Y C 0.418 176.010 175.900 -0.514 0.000 0.960 72 Y CA -0.766 56.937 58.100 -0.662 0.000 1.134 72 Y CB 0.910 39.072 38.460 -0.496 0.000 1.166 72 Y HN 0.280 nan 8.280 nan 0.000 0.464 73 F N 0.624 120.600 119.950 0.043 0.000 2.490 73 F HA 0.567 5.094 4.527 -0.000 0.000 0.280 73 F C 0.954 176.765 175.800 0.019 0.000 1.030 73 F CA -0.066 57.948 58.000 0.024 0.000 1.367 73 F CB 0.083 39.088 39.000 0.008 0.000 1.131 73 F HN 0.447 nan 8.300 nan 0.000 0.632 74 A N 0.623 123.571 122.820 0.214 0.000 2.515 74 A HA 0.700 5.020 4.320 -0.000 0.000 0.298 74 A C -2.771 174.858 177.584 0.075 0.000 1.059 74 A CA -1.581 50.522 52.037 0.109 0.000 0.698 74 A CB 0.931 19.997 19.000 0.111 0.000 1.289 74 A HN -0.144 nan 8.150 nan 0.000 0.404 75 P HA 0.494 nan 4.420 nan 0.000 0.276 75 P C -0.647 176.678 177.300 0.041 0.000 1.244 75 P CA -0.149 62.891 63.100 -0.100 0.000 0.801 75 P CB 1.251 32.573 31.700 -0.630 0.000 1.006 76 V N 0.480 120.481 119.914 0.146 0.000 3.001 76 V HA 0.841 4.961 4.120 -0.000 0.000 0.314 76 V C -0.070 176.163 176.094 0.232 0.000 1.099 76 V CA -0.792 61.606 62.300 0.164 0.000 0.989 76 V CB 1.834 33.729 31.823 0.120 0.000 1.040 76 V HN 0.888 nan 8.190 nan 0.000 0.434 77 A N 1.657 124.597 122.820 0.200 0.000 2.574 77 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 77 A C -1.083 176.608 177.584 0.177 0.000 1.062 77 A CA -0.581 51.578 52.037 0.204 0.000 0.686 77 A CB 1.169 20.295 19.000 0.210 0.000 1.285 77 A HN 0.932 nan 8.150 nan 0.000 0.403 78 F N 3.938 123.920 119.950 0.054 0.000 2.629 78 F HA 0.415 4.942 4.527 -0.000 0.000 0.369 78 F C -1.419 174.450 175.800 0.114 0.000 1.125 78 F CA -0.640 57.413 58.000 0.088 0.000 1.330 78 F CB 0.950 40.006 39.000 0.093 0.000 1.071 78 F HN 0.323 nan 8.300 nan 0.000 0.595 79 P HA 0.104 nan 4.420 nan 0.000 0.250 79 P C -1.054 176.063 177.300 -0.304 0.000 1.808 79 P CA -0.105 62.415 63.100 -0.966 0.000 1.117 79 P CB 0.202 31.141 31.700 -1.268 0.000 1.602 80 Q N 0.902 120.631 119.800 -0.118 0.000 2.395 80 Q HA 0.128 4.468 4.340 -0.000 0.000 0.271 80 Q C 0.305 176.287 176.000 -0.028 0.000 1.026 80 Q CA 0.378 56.155 55.803 -0.043 0.000 0.900 80 Q CB 1.043 29.793 28.738 0.020 0.000 1.266 80 Q HN 0.160 nan 8.270 nan 0.000 0.430 81 R N 2.646 123.129 120.500 -0.028 0.000 2.338 81 R HA 0.392 4.732 4.340 -0.000 0.000 0.317 81 R C -0.836 175.451 176.300 -0.022 0.000 0.968 81 R CA -0.474 55.606 56.100 -0.034 0.000 0.849 81 R CB 0.708 30.987 30.300 -0.035 0.000 1.128 81 R HN 0.547 nan 8.270 nan 0.000 0.448 82 I N 2.777 123.311 120.570 -0.060 0.000 2.607 82 I HA 0.301 4.471 4.170 -0.000 0.000 0.305 82 I C 0.383 176.483 176.117 -0.028 0.000 0.995 82 I CA -0.434 60.840 61.300 -0.042 0.000 1.148 82 I CB 1.817 39.747 38.000 -0.116 0.000 1.323 82 I HN 0.747 nan 8.210 nan 0.000 0.461 86 L N 1.333 122.426 121.223 -0.217 0.000 2.464 86 L HA 0.973 5.313 4.340 -0.000 0.000 0.266 86 L C -0.255 176.656 176.870 0.068 0.000 0.965 86 L CA -0.720 54.095 54.840 -0.041 0.000 0.833 86 L CB 1.848 43.854 42.059 -0.089 0.000 1.296 86 L HN 0.992 nan 8.230 nan 0.000 0.405 87 R N 3.114 123.690 120.500 0.127 0.000 2.817 87 R HA 0.873 5.213 4.340 -0.000 0.000 0.268 87 R C -1.813 174.473 176.300 -0.023 0.000 1.027 87 R CA -1.051 55.044 56.100 -0.009 0.000 0.928 87 R CB 1.673 31.930 30.300 -0.072 0.000 1.228 87 R HN 0.294 nan 8.270 nan 0.000 0.469 88 V N 1.490 121.362 119.914 -0.069 0.000 2.394 88 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 88 V C 0.626 176.654 176.094 -0.111 0.000 1.031 88 V CA 0.065 62.301 62.300 -0.106 0.000 0.881 88 V CB 0.964 32.718 31.823 -0.114 0.000 0.982 88 V HN 1.021 nan 8.190 nan 0.000 0.451 89 A N 5.551 128.294 122.820 -0.127 0.000 2.712 89 A HA 0.579 4.899 4.320 -0.000 0.000 0.211 89 A C 1.406 178.930 177.584 -0.101 0.000 1.877 89 A CA 0.843 52.819 52.037 -0.103 0.000 0.686 89 A CB -0.328 18.617 19.000 -0.092 0.000 1.308 89 A HN 0.881 nan 8.150 nan 0.000 0.498 90 R N -0.659 119.778 120.500 -0.105 0.000 2.410 90 R HA 0.640 4.980 4.340 -0.000 0.000 0.288 90 R C -0.951 175.284 176.300 -0.109 0.000 1.051 90 R CA -0.067 55.980 56.100 -0.089 0.000 1.021 90 R CB 0.007 30.266 30.300 -0.068 0.000 1.032 90 R HN 0.977 nan 8.270 nan 0.000 0.481 91 L N 2.207 123.383 121.223 -0.079 0.000 2.377 91 L HA 0.712 5.052 4.340 -0.000 0.000 0.270 91 L C 0.461 177.306 176.870 -0.040 0.000 0.991 91 L CA -0.348 54.449 54.840 -0.071 0.000 0.851 91 L CB 1.656 43.676 42.059 -0.066 0.000 1.218 91 L HN 0.882 nan 8.230 nan 0.000 0.420 92 G N 2.090 110.875 108.800 -0.026 0.000 2.641 92 G HA2 0.379 4.339 3.960 -0.000 0.000 0.239 92 G HA3 0.379 4.339 3.960 -0.000 0.000 0.239 92 G C 0.602 175.504 174.900 0.004 0.000 1.402 92 G CA 0.134 45.229 45.100 -0.009 0.000 1.046 92 G HN 0.672 nan 8.290 nan 0.000 0.565 93 N N -0.942 117.765 118.700 0.012 0.000 2.148 93 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 93 N C 2.161 177.692 175.510 0.035 0.000 1.031 93 N CA 2.324 55.383 53.050 0.015 0.000 0.848 93 N CB -0.417 38.079 38.487 0.014 0.000 1.005 93 N HN 0.849 nan 8.380 nan 0.000 0.427 94 S N -1.327 114.409 115.700 0.061 0.000 2.629 94 S HA 0.369 4.839 4.470 -0.000 0.000 0.236 94 S C 0.220 174.933 174.600 0.187 0.000 1.010 94 S CA 0.456 58.725 58.200 0.116 0.000 0.981 94 S CB -0.519 62.739 63.200 0.096 0.000 0.919 94 S HN 0.935 nan 8.310 nan 0.000 0.514 95 S N -0.189 115.594 115.700 0.137 0.000 2.588 95 S HA 0.816 5.286 4.470 -0.000 0.000 0.275 95 S C -1.280 173.353 174.600 0.055 0.000 1.130 95 S CA -0.711 57.566 58.200 0.128 0.000 0.855 95 S CB 1.771 65.007 63.200 0.060 0.000 1.116 95 S HN 0.651 nan 8.310 nan 0.000 0.472 96 V N 0.850 120.750 119.914 -0.024 0.000 2.808 96 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 96 V C -1.166 174.656 176.094 -0.453 0.000 1.099 96 V CA -0.150 62.010 62.300 -0.233 0.000 0.920 96 V CB 2.111 33.776 31.823 -0.263 0.000 1.014 96 V HN 1.107 nan 8.190 nan 0.000 0.425 97 Q N 5.910 125.464 119.800 -0.409 0.000 2.347 97 Q HA 0.550 4.890 4.340 -0.000 0.000 0.262 97 Q C -1.604 174.119 176.000 -0.461 0.000 0.980 97 Q CA -0.406 55.170 55.803 -0.379 0.000 0.867 97 Q CB 1.316 29.946 28.738 -0.180 0.000 1.242 97 Q HN 0.750 nan 8.270 nan 0.000 0.453 98 Y N 0.734 120.817 120.300 -0.362 0.000 2.310 98 Y HA 0.482 5.032 4.550 -0.000 0.000 0.326 98 Y C 0.772 176.502 175.900 -0.284 0.000 1.151 98 Y CA -0.723 57.148 58.100 -0.381 0.000 1.195 98 Y CB 1.644 39.707 38.460 -0.660 0.000 1.210 98 Y HN 0.526 nan 8.280 nan 0.000 0.483 99 E N 3.481 123.670 120.200 -0.019 0.000 2.158 99 E HA 0.679 5.029 4.350 -0.000 0.000 0.271 99 E C -1.104 175.528 176.600 0.053 0.000 0.911 99 E CA -0.743 55.663 56.400 0.010 0.000 0.767 99 E CB 1.912 31.650 29.700 0.063 0.000 1.120 99 E HN 0.521 nan 8.360 nan 0.000 0.405 100 L N 0.893 122.015 121.223 -0.169 0.000 2.350 100 L HA 0.966 5.306 4.340 -0.000 0.000 0.260 100 L C -0.267 176.365 176.870 -0.396 0.000 1.015 100 L CA -0.824 53.799 54.840 -0.362 0.000 0.821 100 L CB 2.281 43.958 42.059 -0.637 0.000 1.370 100 L HN 0.715 nan 8.230 nan 0.000 0.416 101 A N 1.312 123.801 122.820 -0.551 0.000 2.549 101 A HA 0.876 5.196 4.320 -0.000 0.000 0.297 101 A C -1.799 175.496 177.584 -0.483 0.000 1.061 101 A CA -0.410 51.322 52.037 -0.510 0.000 0.690 101 A CB 1.322 19.892 19.000 -0.716 0.000 1.287 101 A HN 0.478 nan 8.150 nan 0.000 0.402 102 L N 1.431 122.406 121.223 -0.413 0.000 2.309 102 L HA 0.760 5.100 4.340 -0.000 0.000 0.282 102 L C -1.033 175.521 176.870 -0.527 0.000 1.036 102 L CA 0.169 54.839 54.840 -0.283 0.000 0.806 102 L CB 1.048 43.095 42.059 -0.021 0.000 1.220 102 L HN 0.623 nan 8.230 nan 0.000 0.429 103 F N 2.714 122.702 119.950 0.063 0.000 2.563 103 F HA 0.597 5.124 4.527 -0.000 0.000 0.316 103 F C -0.309 175.516 175.800 0.041 0.000 1.076 103 F CA -0.746 57.291 58.000 0.062 0.000 0.921 103 F CB 1.430 40.462 39.000 0.053 0.000 1.209 103 F HN 0.108 nan 8.300 nan 0.000 0.462 104 L N 1.553 122.914 121.223 0.230 0.000 2.343 104 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 104 L C 0.066 177.004 176.870 0.114 0.000 1.056 104 L CA -0.893 54.028 54.840 0.135 0.000 0.804 104 L CB 1.324 43.448 42.059 0.107 0.000 1.203 104 L HN 0.610 nan 8.230 nan 0.000 0.440 105 E N 1.568 121.806 120.200 0.063 0.000 2.529 105 E HA 0.016 4.366 4.350 -0.000 0.000 0.259 105 E C 0.909 177.527 176.600 0.031 0.000 0.966 105 E CA 0.910 57.329 56.400 0.031 0.000 0.937 105 E CB 0.257 29.964 29.700 0.011 0.000 0.923 105 E HN 0.872 nan 8.360 nan 0.000 0.468 106 G N 3.206 112.016 108.800 0.016 0.000 2.203 106 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 106 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 106 G C 0.068 174.990 174.900 0.038 0.000 1.012 106 G CA 0.361 45.471 45.100 0.018 0.000 0.749 106 G HN 0.529 nan 8.290 nan 0.000 0.512 107 Q N -0.996 118.843 119.800 0.066 0.000 2.331 107 Q HA 0.453 4.793 4.340 -0.000 0.000 0.267 107 Q C 1.609 177.673 176.000 0.107 0.000 1.006 107 Q CA -1.035 54.819 55.803 0.086 0.000 0.818 107 Q CB 0.806 29.612 28.738 0.114 0.000 1.276 107 Q HN 0.410 nan 8.270 nan 0.000 0.450 108 R N 1.546 122.093 120.500 0.078 0.000 2.090 108 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 108 R C -0.090 176.324 176.300 0.190 0.000 1.110 108 R CA 0.854 56.998 56.100 0.073 0.000 0.973 108 R CB 0.164 30.483 30.300 0.032 0.000 0.869 108 R HN 0.580 nan 8.270 nan 0.000 0.440 109 E N 1.175 121.486 120.200 0.185 0.000 2.331 109 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 109 E C -0.602 176.156 176.600 0.264 0.000 1.036 109 E CA -0.507 56.014 56.400 0.202 0.000 0.864 109 E CB 1.223 30.952 29.700 0.048 0.000 1.035 109 E HN 0.165 nan 8.360 nan 0.000 0.408 110 A N 1.406 124.324 122.820 0.163 0.000 2.498 110 A HA -0.011 4.309 4.320 -0.000 0.000 0.239 110 A C 1.185 178.814 177.584 0.075 0.000 1.068 110 A CA -0.321 51.594 52.037 -0.204 0.000 0.766 110 A CB -0.099 18.599 19.000 -0.503 0.000 1.003 110 A HN 0.954 nan 8.150 nan 0.000 0.497 111 C N 0.273 119.620 119.300 0.077 0.000 2.539 111 C HA 0.578 5.038 4.460 -0.000 0.000 0.268 111 C C 0.997 176.142 174.990 0.257 0.000 1.395 111 C CA -0.024 59.122 59.018 0.213 0.000 1.757 111 C CB -1.878 25.960 27.740 0.163 0.000 1.851 111 C HN 1.482 nan 8.230 nan 0.000 0.545 112 A N -0.237 122.686 122.820 0.171 0.000 2.605 112 A HA 0.845 5.165 4.320 -0.000 0.000 0.294 112 A C -1.099 176.469 177.584 -0.027 0.000 1.062 112 A CA 0.340 52.331 52.037 -0.076 0.000 0.682 112 A CB 0.463 19.460 19.000 -0.005 0.000 1.278 112 A HN 1.608 nan 8.150 nan 0.000 0.410 113 A N 0.044 122.781 122.820 -0.139 0.000 2.520 113 A HA 0.972 5.292 4.320 -0.000 0.000 0.298 113 A C -0.051 177.506 177.584 -0.045 0.000 1.051 113 A CA 0.168 52.210 52.037 0.009 0.000 0.690 113 A CB 1.390 20.506 19.000 0.194 0.000 1.281 113 A HN 2.556 nan 8.150 nan 0.000 0.402 114 G N 0.375 109.133 108.800 -0.070 0.000 2.753 114 G HA2 0.731 4.691 3.960 -0.000 0.000 0.303 114 G HA3 0.731 4.691 3.960 -0.000 0.000 0.303 114 G C -1.250 173.531 174.900 -0.198 0.000 1.242 114 G CA -0.642 44.422 45.100 -0.060 0.000 0.810 114 G HN 0.767 nan 8.290 nan 0.000 0.515 115 R N -1.284 119.192 120.500 -0.039 0.000 2.707 115 R HA 0.664 5.004 4.340 -0.000 0.000 0.272 115 R C -1.676 174.767 176.300 0.238 0.000 1.011 115 R CA -0.707 55.403 56.100 0.016 0.000 0.893 115 R CB 2.523 32.855 30.300 0.053 0.000 1.233 115 R HN 0.763 nan 8.270 nan 0.000 0.464 116 F N -1.371 118.613 119.950 0.057 0.000 2.719 116 F HA 0.628 5.155 4.527 -0.000 0.000 0.309 116 F C -2.034 173.833 175.800 0.112 0.000 1.138 116 F CA -0.988 57.080 58.000 0.114 0.000 0.943 116 F CB 1.194 40.288 39.000 0.157 0.000 1.304 116 F HN 0.146 nan 8.300 nan 0.000 0.445 117 V N 2.439 122.487 119.914 0.224 0.000 2.448 117 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 117 V C -0.762 175.462 176.094 0.216 0.000 1.025 117 V CA -0.462 61.867 62.300 0.049 0.000 0.859 117 V CB 1.517 33.370 31.823 0.050 0.000 0.988 117 V HN 0.906 nan 8.190 nan 0.000 0.431 118 H N 2.380 121.486 119.070 0.060 0.000 2.473 118 H HA 0.576 5.132 4.556 -0.000 0.000 0.327 118 H C -0.680 174.566 175.328 -0.136 0.000 1.105 118 H CA -0.701 55.332 56.048 -0.025 0.000 1.280 118 H CB 1.957 31.622 29.762 -0.163 0.000 1.450 118 H HN 0.432 nan 8.280 nan 0.000 0.492 119 V N 5.566 125.463 119.914 -0.027 0.000 2.370 119 V HA 0.111 4.231 4.120 -0.000 0.000 0.283 119 V C -0.418 175.558 176.094 -0.197 0.000 1.023 119 V CA -0.498 61.779 62.300 -0.038 0.000 0.857 119 V CB 0.445 32.277 31.823 0.015 0.000 0.985 119 V HN 0.553 nan 8.190 nan 0.000 0.443 120 F N 4.113 124.084 119.950 0.035 0.000 2.412 120 F HA 0.555 5.082 4.527 -0.000 0.000 0.348 120 F C 0.335 176.138 175.800 0.006 0.000 1.102 120 F CA 0.010 58.012 58.000 0.003 0.000 1.196 120 F CB 1.304 40.305 39.000 0.003 0.000 1.144 120 F HN 0.180 nan 8.300 nan 0.000 0.541 121 V N 2.794 122.791 119.914 0.138 0.000 2.971 121 V HA 0.218 4.338 4.120 -0.000 0.000 0.309 121 V C -0.475 175.663 176.094 0.074 0.000 1.130 121 V CA -1.076 61.269 62.300 0.074 0.000 0.964 121 V CB 2.338 34.174 31.823 0.022 0.000 1.029 121 V HN 0.660 nan 8.190 nan 0.000 0.427 122 E N 2.624 122.857 120.200 0.054 0.000 2.344 122 E HA 0.139 4.489 4.350 -0.000 0.000 0.270 122 E C 0.779 177.399 176.600 0.032 0.000 1.021 122 E CA -0.123 56.303 56.400 0.042 0.000 0.887 122 E CB 0.954 30.673 29.700 0.032 0.000 0.997 122 E HN 0.477 nan 8.360 nan 0.000 0.429 123 R N 3.501 124.019 120.500 0.030 0.000 2.081 123 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 123 R C 2.461 178.772 176.300 0.017 0.000 1.131 123 R CA 1.834 57.947 56.100 0.022 0.000 0.960 123 R CB -0.065 30.248 30.300 0.022 0.000 0.856 123 R HN 0.552 nan 8.270 nan 0.000 0.436 124 R N 0.533 121.043 120.500 0.017 0.000 2.132 124 R HA -0.166 4.174 4.340 -0.000 0.000 0.233 124 R C 2.230 178.538 176.300 0.012 0.000 1.125 124 R CA 2.515 58.623 56.100 0.014 0.000 0.914 124 R CB -1.842 28.466 30.300 0.013 0.000 0.845 124 R HN 0.627 nan 8.270 nan 0.000 0.431 125 S N -2.289 113.420 115.700 0.014 0.000 2.517 125 S HA 0.398 4.868 4.470 -0.000 0.000 0.214 125 S C 1.617 176.225 174.600 0.013 0.000 0.991 125 S CA 1.244 59.452 58.200 0.013 0.000 0.906 125 S CB 0.087 63.295 63.200 0.014 0.000 0.789 125 S HN 1.979 nan 8.310 nan 0.000 0.513 126 S N -0.143 115.566 115.700 0.015 0.000 3.402 126 S HA -0.144 4.326 4.470 -0.000 0.000 0.329 126 S C 0.547 175.157 174.600 0.017 0.000 1.194 126 S CA 1.239 59.447 58.200 0.014 0.000 0.951 126 S CB -2.705 60.500 63.200 0.009 0.000 0.975 126 S HN 1.434 nan 8.310 nan 0.000 0.574 127 R N 0.362 120.875 120.500 0.021 0.000 2.441 127 R HA 0.715 5.055 4.340 -0.000 0.000 0.284 127 R C -2.347 173.973 176.300 0.034 0.000 1.070 127 R CA -1.281 54.833 56.100 0.024 0.000 1.047 127 R CB -0.778 29.535 30.300 0.021 0.000 1.016 127 R HN 0.386 nan 8.270 nan 0.000 0.477 128 P HA 0.179 nan 4.420 nan 0.000 0.266 128 P C -0.447 176.886 177.300 0.055 0.000 1.195 128 P CA -0.140 62.991 63.100 0.052 0.000 0.768 128 P CB 1.010 32.737 31.700 0.045 0.000 0.838 129 V N -0.616 119.345 119.914 0.077 0.000 3.001 129 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 129 V C -0.194 175.938 176.094 0.063 0.000 1.099 129 V CA -1.749 60.588 62.300 0.062 0.000 0.989 129 V CB 1.476 33.336 31.823 0.062 0.000 1.040 129 V HN 0.597 nan 8.190 nan 0.000 0.434 130 A N 3.123 125.963 122.820 0.034 0.000 2.531 130 A HA 0.492 4.812 4.320 -0.000 0.000 0.236 130 A C 0.274 177.856 177.584 -0.005 0.000 1.062 130 A CA -0.224 51.823 52.037 0.017 0.000 0.760 130 A CB -0.427 18.574 19.000 0.002 0.000 0.995 130 A HN 0.869 nan 8.150 nan 0.000 0.501 131 I N 3.609 124.159 120.570 -0.033 0.000 2.598 131 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 131 I C -1.856 174.185 176.117 -0.126 0.000 1.140 131 I CA -1.286 59.930 61.300 -0.141 0.000 1.420 131 I CB 0.421 38.296 38.000 -0.207 0.000 1.387 131 I HN 0.434 nan 8.210 nan 0.000 0.553 132 P HA 0.008 nan 4.420 nan 0.000 0.268 132 P C 0.392 177.632 177.300 -0.100 0.000 1.205 132 P CA -0.260 62.781 63.100 -0.100 0.000 0.771 132 P CB 0.543 32.186 31.700 -0.095 0.000 0.858 133 Q N 2.546 122.308 119.800 -0.065 0.000 2.096 133 Q HA -0.280 4.060 4.340 -0.000 0.000 0.208 133 Q C 2.289 178.256 176.000 -0.055 0.000 0.993 133 Q CA 2.791 58.562 55.803 -0.053 0.000 0.862 133 Q CB -0.834 27.883 28.738 -0.035 0.000 0.915 133 Q HN 0.731 nan 8.270 nan 0.000 0.416 134 E N 0.596 120.763 120.200 -0.055 0.000 2.070 134 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 134 E C 2.237 178.799 176.600 -0.063 0.000 1.004 134 E CA 2.095 58.464 56.400 -0.051 0.000 0.805 134 E CB -1.521 28.149 29.700 -0.050 0.000 0.744 134 E HN 0.420 nan 8.360 nan 0.000 0.451 135 L N 0.962 122.125 121.223 -0.099 0.000 2.005 135 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 135 L C 2.772 179.580 176.870 -0.104 0.000 1.072 135 L CA 2.583 57.342 54.840 -0.134 0.000 0.744 135 L CB -1.484 40.405 42.059 -0.284 0.000 0.895 135 L HN 0.500 nan 8.230 nan 0.000 0.433 136 R N 0.488 120.920 120.500 -0.113 0.000 2.103 136 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 136 R C 2.190 178.473 176.300 -0.027 0.000 1.142 136 R CA 1.789 57.845 56.100 -0.074 0.000 0.960 136 R CB -1.171 29.091 30.300 -0.064 0.000 0.858 136 R HN 0.819 nan 8.270 nan 0.000 0.439 137 D N 0.449 120.837 120.400 -0.019 0.000 2.149 137 D HA 0.054 4.694 4.640 -0.000 0.000 0.201 137 D C 1.966 178.290 176.300 0.040 0.000 0.972 137 D CA 1.074 55.077 54.000 0.004 0.000 0.835 137 D CB -0.261 40.538 40.800 -0.002 0.000 0.966 137 D HN 0.373 nan 8.370 nan 0.000 0.476 138 A N -0.111 122.741 122.820 0.053 0.000 1.969 138 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 138 A C 2.360 180.086 177.584 0.238 0.000 1.169 138 A CA 1.187 53.315 52.037 0.152 0.000 0.635 138 A CB -0.351 18.703 19.000 0.089 0.000 0.810 138 A HN 0.494 nan 8.150 nan 0.000 0.445 139 L N -1.064 120.239 121.223 0.133 0.000 2.095 139 L HA -0.060 4.280 4.340 -0.000 0.000 0.204 139 L C 3.042 179.930 176.870 0.031 0.000 1.080 139 L CA 0.861 55.760 54.840 0.098 0.000 0.759 139 L CB -0.504 41.587 42.059 0.053 0.000 0.914 139 L HN 0.379 nan 8.230 nan 0.000 0.439 140 A N 0.315 123.147 122.820 0.020 0.000 1.978 140 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 140 A C 2.470 180.062 177.584 0.013 0.000 1.170 140 A CA 1.619 53.658 52.037 0.003 0.000 0.636 140 A CB -0.685 18.315 19.000 -0.001 0.000 0.810 140 A HN 0.392 nan 8.150 nan 0.000 0.448 141 A N -0.747 122.101 122.820 0.046 0.000 2.131 141 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 141 A C 1.724 179.325 177.584 0.028 0.000 1.158 141 A CA 1.209 53.282 52.037 0.059 0.000 0.665 141 A CB -0.393 18.679 19.000 0.119 0.000 0.795 141 A HN 0.470 nan 8.150 nan 0.000 0.460 142 L N -0.990 120.222 121.223 -0.018 0.000 2.700 142 L HA 0.147 4.487 4.340 -0.000 0.000 0.234 142 L C 0.956 177.788 176.870 -0.064 0.000 1.156 142 L CA -0.105 54.689 54.840 -0.075 0.000 0.946 142 L CB -0.154 41.787 42.059 -0.196 0.000 1.216 142 L HN 0.483 nan 8.230 nan 0.000 0.493 143 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 143 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 143 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 143 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481