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 2fld_1_A DATA FIRST_RESID 6 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YALLIPRPDY KDIKYQVSLA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGNLRKDR GDGIADYRII GSTHLSIILP DLVPYLRIKK DATA SEQUENCE KQANRILHII NLYPQAQKNP SKFLDLVKIV DDVQNLNKRA DELKSTNYDR DATA SEQUENCE LLEEFLKAGK I 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 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.699 174.700 -0.002 0.000 1.109 6 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 6 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 7 L N 3.377 124.606 121.223 0.011 0.000 2.407 7 L HA 0.320 4.660 4.340 -0.000 0.000 0.282 7 L C 0.001 176.885 176.870 0.024 0.000 1.110 7 L CA -0.133 54.718 54.840 0.019 0.000 0.863 7 L CB 0.701 42.785 42.059 0.042 0.000 1.207 7 L HN 0.324 nan 8.230 nan 0.000 0.454 8 Q N 5.480 125.284 119.800 0.006 0.000 2.354 8 Q HA 0.167 4.507 4.340 -0.000 0.000 0.244 8 Q C -1.558 174.441 176.000 -0.002 0.000 0.969 8 Q CA -1.757 54.048 55.803 0.003 0.000 0.885 8 Q CB 0.476 29.205 28.738 -0.015 0.000 1.241 8 Q HN 0.395 nan 8.270 nan 0.000 0.461 9 P HA -0.211 nan 4.420 nan 0.000 0.214 9 P C 1.248 178.419 177.300 -0.214 0.000 1.169 9 P CA 2.459 65.538 63.100 -0.034 0.000 0.908 9 P CB -0.034 31.679 31.700 0.022 0.000 0.791 10 T N -3.686 110.783 114.554 -0.141 0.000 3.007 10 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 10 T C 1.610 176.257 174.700 -0.088 0.000 1.107 10 T CA 1.006 63.019 62.100 -0.145 0.000 1.118 10 T CB -0.668 68.156 68.868 -0.074 0.000 0.889 10 T HN 0.210 nan 8.240 nan 0.000 0.506 11 E N 1.151 121.313 120.200 -0.063 0.000 2.051 11 E HA 0.182 4.532 4.350 -0.000 0.000 0.189 11 E C 2.638 179.259 176.600 0.035 0.000 0.979 11 E CA 0.772 57.168 56.400 -0.006 0.000 0.803 11 E CB -0.276 29.413 29.700 -0.017 0.000 0.761 11 E HN 0.621 nan 8.360 nan 0.000 0.451 12 A N 1.458 124.271 122.820 -0.012 0.000 1.902 12 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 12 A C 2.355 179.922 177.584 -0.028 0.000 1.181 12 A CA 1.725 53.793 52.037 0.052 0.000 0.623 12 A CB -0.638 18.454 19.000 0.154 0.000 0.818 12 A HN 0.294 nan 8.150 nan 0.000 0.443 13 A N -1.417 121.165 122.820 -0.397 0.000 1.902 13 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 13 A C 2.154 179.696 177.584 -0.069 0.000 1.181 13 A CA 1.653 53.417 52.037 -0.454 0.000 0.623 13 A CB -0.848 17.725 19.000 -0.712 0.000 0.818 13 A HN 0.776 nan 8.150 nan 0.000 0.443 14 Y N 0.602 120.845 120.300 -0.095 0.000 2.181 14 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 14 Y C 1.966 177.922 175.900 0.093 0.000 1.146 14 Y CA 1.865 59.961 58.100 -0.007 0.000 1.164 14 Y CB -0.235 38.202 38.460 -0.038 0.000 0.982 14 Y HN 0.267 nan 8.280 nan 0.000 0.515 15 I N 0.241 120.921 120.570 0.183 0.000 2.286 15 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 15 I C 2.674 178.935 176.117 0.239 0.000 1.115 15 I CA 1.163 62.602 61.300 0.232 0.000 1.392 15 I CB -0.792 37.362 38.000 0.257 0.000 1.065 15 I HN 0.369 nan 8.210 nan 0.000 0.418 16 A N 1.042 123.965 122.820 0.171 0.000 1.902 16 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 16 A C 2.448 180.080 177.584 0.081 0.000 1.181 16 A CA 1.852 53.983 52.037 0.157 0.000 0.623 16 A CB -1.359 17.764 19.000 0.205 0.000 0.818 16 A HN 0.452 nan 8.150 nan 0.000 0.443 17 G N -1.383 107.425 108.800 0.014 0.000 2.418 17 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 17 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 17 G C 1.448 176.322 174.900 -0.043 0.000 1.158 17 G CA 1.161 46.236 45.100 -0.041 0.000 0.771 17 G HN 0.457 nan 8.290 nan 0.000 0.545 18 F N 0.752 120.554 119.950 -0.246 0.000 2.186 18 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 18 F C 2.219 178.064 175.800 0.076 0.000 1.090 18 F CA 0.803 58.720 58.000 -0.140 0.000 1.307 18 F CB -0.177 38.698 39.000 -0.208 0.000 1.019 18 F HN 0.110 nan 8.300 nan 0.000 0.489 19 L N 0.364 121.666 121.223 0.133 0.000 2.093 19 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 19 L C 1.780 178.552 176.870 -0.163 0.000 1.085 19 L CA 1.934 56.740 54.840 -0.056 0.000 0.755 19 L CB -1.141 40.932 42.059 0.024 0.000 0.904 19 L HN -0.046 nan 8.230 nan 0.000 0.435 20 D N -0.620 119.727 120.400 -0.088 0.000 2.310 20 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 20 D C 1.841 178.069 176.300 -0.119 0.000 0.965 20 D CA 1.092 55.041 54.000 -0.085 0.000 0.879 20 D CB 0.016 40.791 40.800 -0.041 0.000 0.921 20 D HN 0.532 nan 8.370 nan 0.000 0.510 21 G N -0.109 108.585 108.800 -0.176 0.000 2.695 21 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.219 21 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.219 21 G C 0.982 175.724 174.900 -0.263 0.000 1.295 21 G CA 0.016 44.998 45.100 -0.196 0.000 0.882 21 G HN 0.039 nan 8.290 nan 0.000 0.570 22 D N 0.879 120.991 120.400 -0.480 0.000 2.342 22 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 22 D C 1.099 177.193 176.300 -0.342 0.000 1.101 22 D CA 0.121 53.869 54.000 -0.420 0.000 0.837 22 D CB 0.713 41.180 40.800 -0.556 0.000 0.938 22 D HN 0.259 nan 8.370 nan 0.000 0.508 23 G N -0.689 107.897 108.800 -0.357 0.000 2.753 23 G HA2 0.526 4.486 3.960 -0.000 0.000 0.285 23 G HA3 0.526 4.486 3.960 -0.000 0.000 0.285 23 G C -0.851 173.900 174.900 -0.248 0.000 1.344 23 G CA -0.405 44.468 45.100 -0.380 0.000 1.050 23 G HN 0.028 nan 8.290 nan 0.000 0.532 24 S N -1.447 114.108 115.700 -0.241 0.000 2.533 24 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 24 S C -1.418 173.158 174.600 -0.040 0.000 1.143 24 S CA -0.660 57.508 58.200 -0.053 0.000 0.891 24 S CB 1.056 64.308 63.200 0.086 0.000 1.105 24 S HN 0.470 nan 8.310 nan 0.000 0.468 25 I N 5.392 125.964 120.570 0.003 0.000 2.439 25 I HA 0.500 4.670 4.170 -0.000 0.000 0.285 25 I C -1.206 174.920 176.117 0.016 0.000 1.021 25 I CA -0.713 60.528 61.300 -0.098 0.000 1.091 25 I CB 1.285 39.225 38.000 -0.099 0.000 1.242 25 I HN 0.758 nan 8.210 nan 0.000 0.439 26 Y N 4.435 124.690 120.300 -0.076 0.000 2.625 26 Y HA 0.926 5.476 4.550 -0.000 0.000 0.338 26 Y C -1.081 174.790 175.900 -0.048 0.000 1.123 26 Y CA -1.312 56.753 58.100 -0.058 0.000 1.046 26 Y CB 1.461 39.888 38.460 -0.055 0.000 1.299 26 Y HN 0.493 nan 8.280 nan 0.000 0.464 27 A N 2.091 124.980 122.820 0.114 0.000 2.475 27 A HA 0.904 5.224 4.320 -0.000 0.000 0.301 27 A C -1.750 175.900 177.584 0.109 0.000 1.059 27 A CA -0.723 51.340 52.037 0.042 0.000 0.710 27 A CB 1.547 20.536 19.000 -0.019 0.000 1.288 27 A HN 1.340 nan 8.150 nan 0.000 0.408 28 L N -0.788 120.490 121.223 0.092 0.000 2.568 28 L HA 0.898 5.238 4.340 -0.000 0.000 0.257 28 L C -1.465 175.455 176.870 0.084 0.000 1.024 28 L CA -0.838 54.056 54.840 0.090 0.000 0.854 28 L CB 1.450 43.580 42.059 0.119 0.000 1.460 28 L HN 0.484 nan 8.230 nan 0.000 0.409 29 L N 1.969 123.248 121.223 0.093 0.000 2.280 29 L HA 0.639 4.979 4.340 -0.000 0.000 0.287 29 L C -0.771 176.207 176.870 0.181 0.000 1.023 29 L CA -0.142 54.789 54.840 0.152 0.000 0.819 29 L CB 0.956 43.085 42.059 0.117 0.000 1.212 29 L HN 0.563 nan 8.230 nan 0.000 0.420 30 I N 6.978 127.658 120.570 0.183 0.000 2.336 30 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 30 I C -2.104 174.040 176.117 0.045 0.000 0.991 30 I CA -1.914 59.445 61.300 0.097 0.000 1.227 30 I CB 1.521 39.545 38.000 0.040 0.000 1.366 30 I HN 0.458 nan 8.210 nan 0.000 0.466 31 P HA 0.210 nan 4.420 nan 0.000 0.276 31 P C -1.007 176.088 177.300 -0.340 0.000 1.235 31 P CA -0.413 62.521 63.100 -0.276 0.000 0.772 31 P CB 0.569 32.163 31.700 -0.176 0.000 0.871 32 R N 5.130 125.321 120.500 -0.516 0.000 2.407 32 R HA 0.262 4.602 4.340 -0.000 0.000 0.298 32 R C -2.253 173.830 176.300 -0.361 0.000 1.166 32 R CA -1.990 53.773 56.100 -0.562 0.000 1.006 32 R CB 0.942 30.454 30.300 -1.314 0.000 1.145 32 R HN 0.304 nan 8.270 nan 0.000 0.538 33 P HA -0.156 nan 4.420 nan 0.000 0.217 33 P C 0.777 178.053 177.300 -0.039 0.000 1.150 33 P CA 1.128 64.157 63.100 -0.118 0.000 0.832 33 P CB 0.297 31.945 31.700 -0.086 0.000 0.787 34 D N -2.516 117.879 120.400 -0.007 0.000 2.350 34 D HA -0.152 4.488 4.640 -0.000 0.000 0.216 34 D C 0.532 176.963 176.300 0.219 0.000 0.968 34 D CA 0.665 54.717 54.000 0.087 0.000 0.894 34 D CB -0.655 40.204 40.800 0.097 0.000 0.909 34 D HN 0.132 nan 8.370 nan 0.000 0.520 35 Y N 0.875 121.148 120.300 -0.045 0.000 2.260 35 Y HA 0.238 4.788 4.550 -0.000 0.000 0.339 35 Y C 1.517 177.389 175.900 -0.046 0.000 1.317 35 Y CA -0.928 57.147 58.100 -0.041 0.000 1.514 35 Y CB 0.541 38.972 38.460 -0.049 0.000 1.382 35 Y HN -0.298 nan 8.280 nan 0.000 0.581 36 K N 0.098 120.550 120.400 0.088 0.000 4.310 36 K HA 0.080 4.400 4.320 -0.000 0.000 0.185 36 K C 1.281 177.889 176.600 0.012 0.000 1.134 36 K CA 0.575 56.874 56.287 0.019 0.000 1.860 36 K CB -0.605 31.877 32.500 -0.031 0.000 2.614 36 K HN 0.566 nan 8.250 nan 0.000 0.570 37 D N 0.558 120.939 120.400 -0.033 0.000 2.158 37 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 37 D C 0.165 176.438 176.300 -0.046 0.000 0.995 37 D CA 1.234 55.198 54.000 -0.060 0.000 0.846 37 D CB 0.115 40.847 40.800 -0.114 0.000 0.941 37 D HN 0.224 nan 8.370 nan 0.000 0.456 38 I N 0.692 121.239 120.570 -0.037 0.000 2.428 38 I HA 0.161 4.331 4.170 -0.000 0.000 0.279 38 I C 0.055 176.253 176.117 0.135 0.000 1.040 38 I CA -0.410 60.894 61.300 0.006 0.000 1.171 38 I CB 1.476 39.274 38.000 -0.338 0.000 1.312 38 I HN -0.259 nan 8.210 nan 0.000 0.470 39 K N 5.509 125.975 120.400 0.110 0.000 3.025 39 K HA 0.177 4.497 4.320 -0.000 0.000 0.260 39 K C -1.165 175.109 176.600 -0.542 0.000 1.023 39 K CA 0.310 56.511 56.287 -0.143 0.000 1.194 39 K CB -0.280 32.066 32.500 -0.256 0.000 1.094 39 K HN 0.393 nan 8.250 nan 0.000 0.460 40 Y N -0.104 120.216 120.300 0.033 0.000 2.534 40 Y HA 0.203 4.753 4.550 0.000 0.000 0.345 40 Y C -0.347 175.694 175.900 0.236 0.000 1.031 40 Y CA -1.204 56.932 58.100 0.061 0.000 1.022 40 Y CB 1.925 40.483 38.460 0.163 0.000 1.292 40 Y HN 0.007 nan 8.280 nan 0.000 0.459 41 Q N 2.001 122.004 119.800 0.339 0.000 2.321 41 Q HA 0.685 5.025 4.340 -0.000 0.000 0.270 41 Q C -2.031 174.168 176.000 0.331 0.000 1.032 41 Q CA -0.840 55.204 55.803 0.402 0.000 0.784 41 Q CB 2.020 30.890 28.738 0.220 0.000 1.264 41 Q HN 0.608 nan 8.270 nan 0.000 0.448 42 V N 3.026 123.133 119.914 0.321 0.000 2.498 42 V HA 0.307 4.427 4.120 -0.000 0.000 0.279 42 V C -0.043 176.061 176.094 0.017 0.000 1.048 42 V CA -0.159 62.214 62.300 0.122 0.000 0.967 42 V CB 1.319 33.145 31.823 0.005 0.000 0.988 42 V HN 0.791 nan 8.190 nan 0.000 0.473 43 S N 5.561 121.271 115.700 0.017 0.000 2.472 43 S HA 0.824 5.294 4.470 -0.000 0.000 0.303 43 S C -0.873 173.691 174.600 -0.059 0.000 1.099 43 S CA -0.601 57.591 58.200 -0.012 0.000 1.077 43 S CB 0.676 63.902 63.200 0.043 0.000 1.031 43 S HN 0.530 nan 8.310 nan 0.000 0.487 44 L N 3.118 124.271 121.223 -0.118 0.000 2.370 44 L HA 1.002 5.342 4.340 -0.000 0.000 0.266 44 L C -0.229 176.493 176.870 -0.248 0.000 1.002 44 L CA -0.811 53.922 54.840 -0.178 0.000 0.818 44 L CB 1.976 43.939 42.059 -0.159 0.000 1.325 44 L HN 0.793 nan 8.230 nan 0.000 0.418 45 A N 2.302 124.865 122.820 -0.429 0.000 2.586 45 A HA 0.840 5.160 4.320 -0.000 0.000 0.291 45 A C -1.605 175.620 177.584 -0.600 0.000 1.062 45 A CA -0.521 51.219 52.037 -0.494 0.000 0.666 45 A CB 1.612 20.279 19.000 -0.556 0.000 1.281 45 A HN 0.770 nan 8.150 nan 0.000 0.421 46 I N -1.321 119.011 120.570 -0.397 0.000 2.730 46 I HA 0.924 5.094 4.170 -0.000 0.000 0.298 46 I C -0.379 175.551 176.117 -0.311 0.000 1.089 46 I CA -0.521 60.565 61.300 -0.357 0.000 1.041 46 I CB 2.477 40.312 38.000 -0.276 0.000 1.235 46 I HN 1.018 nan 8.210 nan 0.000 0.423 47 S N 3.201 118.701 115.700 -0.334 0.000 2.579 47 S HA 0.771 5.241 4.470 -0.000 0.000 0.272 47 S C -1.308 173.003 174.600 -0.482 0.000 1.141 47 S CA -0.688 57.377 58.200 -0.225 0.000 0.843 47 S CB 1.614 64.861 63.200 0.077 0.000 1.122 47 S HN 0.555 nan 8.310 nan 0.000 0.468 48 F N 0.459 120.452 119.950 0.072 0.000 2.520 48 F HA 0.733 5.260 4.527 -0.000 0.000 0.322 48 F C -0.600 175.301 175.800 0.169 0.000 1.103 48 F CA -0.834 57.247 58.000 0.135 0.000 0.926 48 F CB 1.620 40.818 39.000 0.330 0.000 1.154 48 F HN 0.436 nan 8.300 nan 0.000 0.453 49 I N 2.458 123.174 120.570 0.242 0.000 2.509 49 I HA 0.627 4.797 4.170 -0.000 0.000 0.293 49 I C -0.714 175.537 176.117 0.224 0.000 1.020 49 I CA -0.551 60.868 61.300 0.199 0.000 1.088 49 I CB 2.060 40.112 38.000 0.087 0.000 1.267 49 I HN 0.531 nan 8.210 nan 0.000 0.430 50 Q N 3.022 122.966 119.800 0.241 0.000 2.527 50 Q HA 0.433 4.773 4.340 -0.000 0.000 0.280 50 Q C -0.948 175.172 176.000 0.199 0.000 0.977 50 Q CA -0.802 55.149 55.803 0.246 0.000 0.837 50 Q CB 1.865 30.818 28.738 0.358 0.000 1.454 50 Q HN 0.510 nan 8.270 nan 0.000 0.387 51 R N 2.044 122.642 120.500 0.163 0.000 2.585 51 R HA 0.005 4.345 4.340 -0.000 0.000 0.275 51 R C 0.998 177.391 176.300 0.156 0.000 1.018 51 R CA 0.792 56.970 56.100 0.130 0.000 1.072 51 R CB 0.536 30.899 30.300 0.106 0.000 0.953 51 R HN 0.773 nan 8.270 nan 0.000 0.419 52 K N 3.393 123.866 120.400 0.122 0.000 2.228 52 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 52 K C 0.681 177.368 176.600 0.145 0.000 1.045 52 K CA 2.056 58.415 56.287 0.119 0.000 0.931 52 K CB -0.176 32.345 32.500 0.035 0.000 0.727 52 K HN 0.710 nan 8.250 nan 0.000 0.458 53 D N 1.040 121.516 120.400 0.126 0.000 2.350 53 D HA -0.133 4.506 4.640 -0.000 0.000 0.216 53 D C 0.906 177.311 176.300 0.174 0.000 0.968 53 D CA 0.865 54.940 54.000 0.124 0.000 0.894 53 D CB 0.018 40.876 40.800 0.097 0.000 0.909 53 D HN 0.171 nan 8.370 nan 0.000 0.520 54 K N -0.386 120.152 120.400 0.231 0.000 2.387 54 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 54 K C 1.071 177.845 176.600 0.290 0.000 1.022 54 K CA -0.443 56.041 56.287 0.328 0.000 1.128 54 K CB -0.727 31.979 32.500 0.345 0.000 0.853 54 K HN 0.109 nan 8.250 nan 0.000 0.523 55 F N 2.169 122.166 119.950 0.080 0.000 2.111 55 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 55 F C -1.089 174.682 175.800 -0.049 0.000 1.088 55 F CA 1.554 59.570 58.000 0.027 0.000 1.243 55 F CB -0.467 38.529 39.000 -0.006 0.000 0.996 55 F HN 0.113 nan 8.300 nan 0.000 0.483 56 P HA -0.218 nan 4.420 nan 0.000 0.216 56 P C 1.064 178.054 177.300 -0.518 0.000 1.153 56 P CA 1.898 64.710 63.100 -0.479 0.000 0.858 56 P CB -0.326 31.103 31.700 -0.452 0.000 0.789 57 Y N -0.842 119.334 120.300 -0.207 0.000 2.165 57 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 57 Y C 2.341 178.079 175.900 -0.270 0.000 1.155 57 Y CA 1.006 58.970 58.100 -0.226 0.000 1.164 57 Y CB -1.456 36.888 38.460 -0.193 0.000 0.978 57 Y HN -0.105 nan 8.280 nan 0.000 0.513 58 L N -0.497 120.649 121.223 -0.129 0.000 2.056 58 L HA -0.257 4.083 4.340 -0.000 0.000 0.207 58 L C 2.564 179.204 176.870 -0.384 0.000 1.078 58 L CA 1.613 56.359 54.840 -0.157 0.000 0.749 58 L CB -0.686 41.351 42.059 -0.037 0.000 0.901 58 L HN 0.259 nan 8.230 nan 0.000 0.433 59 Q N 0.275 119.711 119.800 -0.607 0.000 2.096 59 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 59 Q C 1.761 177.590 176.000 -0.285 0.000 0.982 59 Q CA 2.024 57.490 55.803 -0.563 0.000 0.850 59 Q CB 0.089 28.433 28.738 -0.657 0.000 0.901 59 Q HN 0.438 nan 8.270 nan 0.000 0.422 60 D N 0.215 120.455 120.400 -0.267 0.000 2.123 60 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 60 D C 1.841 178.050 176.300 -0.152 0.000 0.992 60 D CA 1.168 55.054 54.000 -0.189 0.000 0.833 60 D CB -0.194 40.496 40.800 -0.184 0.000 0.954 60 D HN 0.384 nan 8.370 nan 0.000 0.455 61 I N 0.043 120.516 120.570 -0.161 0.000 2.394 61 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 61 I C 2.305 178.391 176.117 -0.052 0.000 1.136 61 I CA 0.675 61.907 61.300 -0.114 0.000 1.425 61 I CB -0.225 37.651 38.000 -0.208 0.000 1.079 61 I HN -0.007 nan 8.210 nan 0.000 0.425 62 Y N 2.231 122.304 120.300 -0.378 0.000 2.128 62 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 62 Y C 2.156 177.928 175.900 -0.213 0.000 1.154 62 Y CA 1.851 59.648 58.100 -0.506 0.000 1.149 62 Y CB -0.368 37.616 38.460 -0.793 0.000 0.976 62 Y HN 0.203 nan 8.280 nan 0.000 0.505 63 D N -0.099 120.176 120.400 -0.210 0.000 2.117 63 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 63 D C 2.061 178.253 176.300 -0.179 0.000 0.982 63 D CA 1.580 55.436 54.000 -0.240 0.000 0.828 63 D CB -0.447 40.274 40.800 -0.132 0.000 0.967 63 D HN 0.536 nan 8.370 nan 0.000 0.464 64 Q N -0.194 119.535 119.800 -0.119 0.000 2.226 64 Q HA 0.024 4.364 4.340 -0.000 0.000 0.204 64 Q C 1.473 177.442 176.000 -0.051 0.000 0.975 64 Q CA 0.537 56.296 55.803 -0.073 0.000 0.866 64 Q CB 0.094 28.802 28.738 -0.049 0.000 0.915 64 Q HN 0.284 nan 8.270 nan 0.000 0.440 65 L N -0.448 120.742 121.223 -0.054 0.000 2.783 65 L HA 0.247 4.587 4.340 -0.000 0.000 0.236 65 L C 0.726 177.539 176.870 -0.094 0.000 1.225 65 L CA 0.040 54.873 54.840 -0.012 0.000 1.026 65 L CB -0.195 41.928 42.059 0.108 0.000 1.314 65 L HN 0.337 nan 8.230 nan 0.000 0.489 66 G N 0.862 109.569 108.800 -0.156 0.000 2.179 66 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 66 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 66 G C 0.617 175.325 174.900 -0.320 0.000 1.010 66 G CA 0.469 45.459 45.100 -0.182 0.000 0.736 66 G HN 0.531 nan 8.290 nan 0.000 0.513 67 K N -1.867 118.149 120.400 -0.640 0.000 3.117 67 K HA -0.206 4.114 4.320 -0.000 0.000 0.269 67 K C 0.645 176.891 176.600 -0.590 0.000 1.098 67 K CA 1.359 56.904 56.287 -1.236 0.000 0.785 67 K CB -0.824 31.232 32.500 -0.740 0.000 1.242 67 K HN 0.758 nan 8.250 nan 0.000 0.491 68 R N 0.403 120.696 120.500 -0.346 0.000 2.368 68 R HA 0.619 4.959 4.340 -0.000 0.000 0.302 68 R C 0.715 177.012 176.300 -0.005 0.000 1.002 68 R CA 0.024 55.895 56.100 -0.382 0.000 0.929 68 R CB 1.711 31.666 30.300 -0.575 0.000 1.073 68 R HN 0.371 nan 8.270 nan 0.000 0.464 69 G N 1.759 110.553 108.800 -0.009 0.000 2.434 69 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.671 69 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.671 69 G C -1.563 173.589 174.900 0.420 0.000 1.280 69 G CA -1.067 44.244 45.100 0.353 0.000 0.975 69 G HN 0.563 nan 8.290 nan 0.000 0.510 70 N N -0.166 118.766 118.700 0.387 0.000 2.354 70 N HA 0.597 5.337 4.740 -0.000 0.000 0.287 70 N C -0.550 175.113 175.510 0.254 0.000 1.016 70 N CA -0.489 52.705 53.050 0.239 0.000 0.871 70 N CB 2.163 40.763 38.487 0.189 0.000 1.299 70 N HN 0.533 nan 8.380 nan 0.000 0.482 71 L N 1.513 122.772 121.223 0.060 0.000 2.334 71 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 71 L C 0.482 177.435 176.870 0.140 0.000 1.036 71 L CA -0.594 54.308 54.840 0.103 0.000 0.807 71 L CB 1.452 43.457 42.059 -0.090 0.000 1.231 71 L HN 0.252 nan 8.230 nan 0.000 0.438 72 R N 1.797 122.412 120.500 0.191 0.000 2.500 72 R HA 0.244 4.583 4.340 -0.000 0.000 0.299 72 R C 0.253 176.466 176.300 -0.145 0.000 1.038 72 R CA -0.618 55.497 56.100 0.025 0.000 0.903 72 R CB 1.819 32.153 30.300 0.056 0.000 1.177 72 R HN 0.577 nan 8.270 nan 0.000 0.455 73 K N 0.431 120.517 120.400 -0.523 0.000 2.211 73 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 73 K C 0.295 176.678 176.600 -0.361 0.000 1.047 73 K CA 1.139 56.875 56.287 -0.919 0.000 0.935 73 K CB 0.119 32.136 32.500 -0.804 0.000 0.728 73 K HN 0.375 nan 8.250 nan 0.000 0.452 74 D N -1.141 119.147 120.400 -0.187 0.000 2.804 74 D HA 0.119 4.759 4.640 -0.000 0.000 0.209 74 D C -0.067 176.211 176.300 -0.036 0.000 1.314 74 D CA -0.290 53.661 54.000 -0.081 0.000 0.894 74 D CB 1.064 41.814 40.800 -0.083 0.000 1.615 74 D HN -0.164 nan 8.370 nan 0.000 0.571 75 R N 1.533 122.033 120.500 0.001 0.000 2.189 75 R HA 0.183 4.523 4.340 -0.000 0.000 0.218 75 R C 1.324 177.626 176.300 0.003 0.000 1.074 75 R CA 0.890 56.998 56.100 0.014 0.000 0.991 75 R CB 0.384 30.702 30.300 0.031 0.000 0.883 75 R HN 0.584 nan 8.270 nan 0.000 0.457 76 G N 1.307 110.105 108.800 -0.004 0.000 2.485 76 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.181 76 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.181 76 G C -0.053 174.845 174.900 -0.003 0.000 0.999 76 G CA 0.114 45.211 45.100 -0.006 0.000 0.721 76 G HN 0.424 nan 8.290 nan 0.000 0.486 77 D N -0.064 120.338 120.400 0.003 0.000 2.623 77 D HA 0.447 5.087 4.640 -0.000 0.000 0.252 77 D C 1.529 177.835 176.300 0.011 0.000 1.294 77 D CA 0.099 54.102 54.000 0.006 0.000 0.824 77 D CB -0.194 40.611 40.800 0.008 0.000 1.070 77 D HN 1.445 nan 8.370 nan 0.000 0.487 78 G N 0.343 109.148 108.800 0.007 0.000 2.184 78 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 78 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 78 G C -0.054 174.864 174.900 0.030 0.000 0.975 78 G CA 0.278 45.386 45.100 0.013 0.000 0.642 78 G HN 0.388 nan 8.290 nan 0.000 0.536 79 I N 0.973 121.564 120.570 0.035 0.000 2.460 79 I HA 0.759 4.929 4.170 -0.000 0.000 0.298 79 I C 0.633 176.795 176.117 0.076 0.000 0.989 79 I CA -0.925 60.413 61.300 0.064 0.000 1.173 79 I CB 1.359 39.396 38.000 0.061 0.000 1.338 79 I HN 0.319 nan 8.210 nan 0.000 0.456 80 A N 4.942 127.840 122.820 0.130 0.000 2.320 80 A HA 0.823 5.143 4.320 -0.000 0.000 0.334 80 A C -0.835 176.895 177.584 0.243 0.000 1.147 80 A CA -0.346 51.797 52.037 0.176 0.000 0.820 80 A CB 1.273 20.439 19.000 0.276 0.000 1.218 80 A HN 0.787 nan 8.150 nan 0.000 0.482 81 D N -1.481 119.085 120.400 0.276 0.000 2.596 81 D HA 0.469 5.109 4.640 -0.000 0.000 0.262 81 D C -1.601 174.949 176.300 0.416 0.000 1.210 81 D CA -0.400 53.794 54.000 0.323 0.000 0.873 81 D CB 0.957 41.896 40.800 0.232 0.000 1.408 81 D HN 0.452 nan 8.370 nan 0.000 0.441 82 Y N 0.485 120.957 120.300 0.286 0.000 2.315 82 Y HA 0.513 5.063 4.550 0.000 0.000 0.324 82 Y C -1.331 174.754 175.900 0.309 0.000 1.062 82 Y CA -0.934 57.332 58.100 0.276 0.000 1.159 82 Y CB 1.180 39.809 38.460 0.283 0.000 1.145 82 Y HN 0.433 nan 8.280 nan 0.000 0.442 83 R N 6.890 127.553 120.500 0.272 0.000 2.387 83 R HA 0.661 5.001 4.340 -0.000 0.000 0.314 83 R C -1.155 175.169 176.300 0.039 0.000 0.958 83 R CA -0.856 55.297 56.100 0.089 0.000 0.846 83 R CB 1.955 32.345 30.300 0.151 0.000 1.147 83 R HN 0.652 nan 8.270 nan 0.000 0.447 84 I N 4.864 125.386 120.570 -0.080 0.000 2.359 84 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 84 I C -0.658 175.467 176.117 0.013 0.000 1.018 84 I CA -0.704 60.592 61.300 -0.006 0.000 1.173 84 I CB 1.083 39.033 38.000 -0.082 0.000 1.326 84 I HN 0.346 nan 8.210 nan 0.000 0.462 85 I N 5.084 125.711 120.570 0.096 0.000 2.460 85 I HA 0.817 4.987 4.170 -0.000 0.000 0.298 85 I C 0.555 176.698 176.117 0.044 0.000 0.989 85 I CA -0.104 61.218 61.300 0.036 0.000 1.173 85 I CB 1.725 39.755 38.000 0.051 0.000 1.338 85 I HN 0.718 nan 8.210 nan 0.000 0.456 86 G N 3.219 111.998 108.800 -0.035 0.000 2.697 86 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 86 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 86 G C 0.404 175.256 174.900 -0.080 0.000 1.179 86 G CA -0.249 44.806 45.100 -0.074 0.000 0.765 86 G HN 0.830 nan 8.290 nan 0.000 0.649 87 S N -0.001 115.635 115.700 -0.107 0.000 2.382 87 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 87 S C 2.352 176.923 174.600 -0.048 0.000 1.027 87 S CA 2.553 60.709 58.200 -0.074 0.000 0.991 87 S CB -0.678 62.478 63.200 -0.073 0.000 0.823 87 S HN 1.330 nan 8.310 nan 0.000 0.469 88 T N 2.044 116.541 114.554 -0.095 0.000 2.624 88 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 88 T C 1.734 176.409 174.700 -0.041 0.000 1.041 88 T CA 1.988 64.022 62.100 -0.111 0.000 1.159 88 T CB -0.672 68.056 68.868 -0.232 0.000 0.863 88 T HN 0.552 nan 8.240 nan 0.000 0.434 89 H N 0.287 119.369 119.070 0.021 0.000 2.333 89 H HA 0.142 4.698 4.556 -0.000 0.000 0.302 89 H C 2.256 177.594 175.328 0.016 0.000 1.075 89 H CA 0.668 56.733 56.048 0.028 0.000 1.348 89 H CB -0.704 29.084 29.762 0.044 0.000 1.393 89 H HN 0.146 nan 8.280 nan 0.000 0.509 90 L N 1.226 122.521 121.223 0.120 0.000 2.131 90 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 90 L C 2.540 179.432 176.870 0.036 0.000 1.092 90 L CA 1.658 56.527 54.840 0.049 0.000 0.759 90 L CB -1.223 40.832 42.059 -0.007 0.000 0.903 90 L HN 0.308 nan 8.230 nan 0.000 0.435 91 S N -1.558 114.161 115.700 0.032 0.000 2.447 91 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 91 S C 1.958 176.581 174.600 0.039 0.000 1.006 91 S CA 0.915 59.131 58.200 0.028 0.000 0.957 91 S CB -0.435 62.779 63.200 0.024 0.000 0.773 91 S HN 0.434 nan 8.310 nan 0.000 0.507 92 I N 0.439 121.044 120.570 0.057 0.000 2.628 92 I HA 0.096 4.266 4.170 -0.000 0.000 0.255 92 I C 2.274 178.427 176.117 0.060 0.000 1.119 92 I CA 0.650 61.985 61.300 0.059 0.000 1.448 92 I CB -0.136 37.908 38.000 0.074 0.000 1.133 92 I HN 0.244 nan 8.210 nan 0.000 0.438 93 I N 0.626 121.238 120.570 0.070 0.000 2.193 93 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 93 I C 2.433 178.590 176.117 0.068 0.000 1.084 93 I CA 1.275 62.620 61.300 0.075 0.000 1.365 93 I CB -0.228 37.823 38.000 0.086 0.000 1.064 93 I HN 0.140 nan 8.210 nan 0.000 0.410 94 L N 0.676 121.928 121.223 0.047 0.000 2.043 94 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 94 L C -0.317 176.572 176.870 0.031 0.000 1.075 94 L CA 1.828 56.688 54.840 0.033 0.000 0.752 94 L CB -2.085 39.979 42.059 0.009 0.000 0.891 94 L HN 0.202 nan 8.230 nan 0.000 0.432 95 P HA -0.162 nan 4.420 nan 0.000 0.216 95 P C 0.910 178.226 177.300 0.028 0.000 1.150 95 P CA 1.393 64.503 63.100 0.016 0.000 0.837 95 P CB -0.024 31.687 31.700 0.018 0.000 0.786 96 D N -1.107 119.329 120.400 0.060 0.000 2.178 96 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 96 D C 1.873 178.266 176.300 0.154 0.000 0.974 96 D CA 1.010 55.071 54.000 0.102 0.000 0.841 96 D CB -0.251 40.616 40.800 0.112 0.000 0.953 96 D HN 0.245 nan 8.370 nan 0.000 0.478 97 L N 0.014 121.314 121.223 0.129 0.000 2.354 97 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 97 L C 2.434 179.357 176.870 0.088 0.000 1.091 97 L CA 0.060 55.002 54.840 0.171 0.000 0.828 97 L CB -0.094 42.056 42.059 0.151 0.000 0.973 97 L HN -0.156 nan 8.230 nan 0.000 0.461 98 V N 1.478 121.399 119.914 0.012 0.000 2.278 98 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 98 V C -0.039 175.983 176.094 -0.120 0.000 1.062 98 V CA 2.487 64.763 62.300 -0.041 0.000 1.038 98 V CB -1.689 30.107 31.823 -0.046 0.000 0.646 98 V HN 0.394 nan 8.190 nan 0.000 0.447 99 P HA -0.162 nan 4.420 nan 0.000 0.225 99 P C 0.935 177.868 177.300 -0.612 0.000 1.148 99 P CA 1.743 64.557 63.100 -0.477 0.000 0.779 99 P CB -0.112 31.189 31.700 -0.666 0.000 0.780 100 Y N -1.184 119.128 120.300 0.021 0.000 2.462 100 Y HA 0.244 4.794 4.550 0.000 0.000 0.253 100 Y C 1.615 177.525 175.900 0.016 0.000 1.095 100 Y CA -0.633 57.480 58.100 0.023 0.000 1.283 100 Y CB -0.095 38.387 38.460 0.037 0.000 1.138 100 Y HN -0.244 nan 8.280 nan 0.000 0.522 101 L N 1.601 122.881 121.223 0.096 0.000 2.490 101 L HA 0.059 4.399 4.340 -0.000 0.000 0.274 101 L C 0.871 177.758 176.870 0.027 0.000 1.201 101 L CA 0.548 55.422 54.840 0.057 0.000 0.869 101 L CB 0.903 42.977 42.059 0.025 0.000 1.123 101 L HN 0.311 nan 8.230 nan 0.000 0.484 102 R N 2.778 123.292 120.500 0.022 0.000 2.207 102 R HA 0.229 4.569 4.340 -0.000 0.000 0.180 102 R C 1.860 178.157 176.300 -0.004 0.000 1.445 102 R CA -0.029 56.077 56.100 0.009 0.000 1.217 102 R CB -0.102 30.208 30.300 0.016 0.000 1.135 102 R HN 0.514 nan 8.270 nan 0.000 0.481 103 I N 1.831 122.395 120.570 -0.010 0.000 2.208 103 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 103 I C 1.133 177.236 176.117 -0.023 0.000 1.097 103 I CA 1.602 62.890 61.300 -0.019 0.000 1.363 103 I CB -0.145 37.838 38.000 -0.027 0.000 1.051 103 I HN 0.150 nan 8.210 nan 0.000 0.413 104 K N 0.400 120.784 120.400 -0.027 0.000 2.498 104 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 104 K C 1.473 178.058 176.600 -0.026 0.000 1.033 104 K CA -0.149 56.119 56.287 -0.031 0.000 1.138 104 K CB 0.425 32.896 32.500 -0.049 0.000 0.860 104 K HN 0.142 nan 8.250 nan 0.000 0.490 105 K N 2.058 122.446 120.400 -0.019 0.000 2.026 105 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 105 K C 1.474 178.061 176.600 -0.022 0.000 1.048 105 K CA 1.395 57.670 56.287 -0.019 0.000 0.929 105 K CB 0.237 32.725 32.500 -0.020 0.000 0.713 105 K HN 0.029 nan 8.250 nan 0.000 0.439 106 K N 0.423 120.811 120.400 -0.020 0.000 2.002 106 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 106 K C 2.295 178.885 176.600 -0.015 0.000 1.048 106 K CA 1.799 58.076 56.287 -0.017 0.000 0.930 106 K CB -0.194 32.297 32.500 -0.015 0.000 0.714 106 K HN 0.169 nan 8.250 nan 0.000 0.438 107 Q N 0.470 120.258 119.800 -0.019 0.000 2.133 107 Q HA -0.185 4.155 4.340 -0.000 0.000 0.208 107 Q C 2.047 178.031 176.000 -0.027 0.000 0.991 107 Q CA 2.115 57.905 55.803 -0.021 0.000 0.867 107 Q CB -0.469 28.255 28.738 -0.023 0.000 0.911 107 Q HN 0.401 nan 8.270 nan 0.000 0.417 108 A N 0.785 123.587 122.820 -0.031 0.000 1.902 108 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 108 A C 1.822 179.394 177.584 -0.019 0.000 1.181 108 A CA 1.681 53.700 52.037 -0.032 0.000 0.623 108 A CB -0.534 18.450 19.000 -0.026 0.000 0.818 108 A HN 0.326 nan 8.150 nan 0.000 0.443 109 N N -0.501 118.190 118.700 -0.015 0.000 2.309 109 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 109 N C 1.743 177.266 175.510 0.021 0.000 1.018 109 N CA 0.754 53.799 53.050 -0.008 0.000 0.876 109 N CB -0.307 38.169 38.487 -0.020 0.000 0.972 109 N HN 0.347 nan 8.380 nan 0.000 0.434 110 R N 0.758 121.271 120.500 0.022 0.000 2.073 110 R HA 0.077 4.417 4.340 -0.000 0.000 0.229 110 R C 2.064 178.383 176.300 0.032 0.000 1.120 110 R CA 0.333 56.460 56.100 0.046 0.000 0.967 110 R CB -0.702 29.606 30.300 0.014 0.000 0.862 110 R HN 0.219 nan 8.270 nan 0.000 0.436 111 I N 1.072 121.639 120.570 -0.006 0.000 2.163 111 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 111 I C 2.328 178.444 176.117 -0.002 0.000 1.085 111 I CA 1.055 62.337 61.300 -0.031 0.000 1.347 111 I CB -1.001 36.963 38.000 -0.060 0.000 1.044 111 I HN 0.055 nan 8.210 nan 0.000 0.408 112 L N 0.212 121.444 121.223 0.015 0.000 2.043 112 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 112 L C 2.662 179.586 176.870 0.091 0.000 1.075 112 L CA 1.852 56.711 54.840 0.032 0.000 0.752 112 L CB -1.365 40.702 42.059 0.014 0.000 0.891 112 L HN 0.377 nan 8.230 nan 0.000 0.432 113 H N -1.256 117.801 119.070 -0.021 0.000 2.357 113 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 113 H C 2.400 177.723 175.328 -0.008 0.000 1.082 113 H CA 1.374 57.413 56.048 -0.014 0.000 1.342 113 H CB 0.238 29.988 29.762 -0.020 0.000 1.389 113 H HN 0.273 nan 8.280 nan 0.000 0.511 114 I N 0.683 121.277 120.570 0.039 0.000 2.163 114 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 114 I C 2.327 178.458 176.117 0.024 0.000 1.085 114 I CA 1.223 62.498 61.300 -0.041 0.000 1.347 114 I CB -0.204 37.753 38.000 -0.073 0.000 1.044 114 I HN 0.346 nan 8.210 nan 0.000 0.408 115 I N 0.612 121.197 120.570 0.025 0.000 2.264 115 I HA -0.360 3.810 4.170 -0.000 0.000 0.248 115 I C 2.436 178.614 176.117 0.101 0.000 1.111 115 I CA 1.588 62.913 61.300 0.041 0.000 1.382 115 I CB -0.664 37.344 38.000 0.014 0.000 1.060 115 I HN 0.431 nan 8.210 nan 0.000 0.418 116 N N 1.367 120.132 118.700 0.110 0.000 2.084 116 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 116 N C 2.018 177.600 175.510 0.119 0.000 1.030 116 N CA 1.229 54.351 53.050 0.119 0.000 0.849 116 N CB 0.057 38.637 38.487 0.155 0.000 1.012 116 N HN 0.286 nan 8.380 nan 0.000 0.423 117 L N -0.174 121.116 121.223 0.112 0.000 2.240 117 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 117 L C 2.295 179.220 176.870 0.093 0.000 1.106 117 L CA 0.346 55.227 54.840 0.069 0.000 0.793 117 L CB -0.620 41.426 42.059 -0.021 0.000 0.927 117 L HN 0.219 nan 8.230 nan 0.000 0.446 118 Y N 1.938 122.230 120.300 -0.012 0.000 2.069 118 Y HA -0.252 4.298 4.550 -0.000 0.000 0.278 118 Y C -0.301 175.622 175.900 0.038 0.000 1.175 118 Y CA 2.093 60.195 58.100 0.004 0.000 1.134 118 Y CB -1.611 36.854 38.460 0.009 0.000 0.965 118 Y HN 0.119 nan 8.280 nan 0.000 0.498 119 P HA -0.207 nan 4.420 nan 0.000 0.216 119 P C 1.292 178.516 177.300 -0.127 0.000 1.154 119 P CA 2.242 65.278 63.100 -0.105 0.000 0.865 119 P CB -0.052 31.653 31.700 0.009 0.000 0.789 120 Q N -1.960 117.802 119.800 -0.063 0.000 2.424 120 Q HA 0.197 4.537 4.340 -0.000 0.000 0.204 120 Q C 1.858 177.839 176.000 -0.032 0.000 0.933 120 Q CA 0.780 56.558 55.803 -0.041 0.000 0.929 120 Q CB -0.356 28.378 28.738 -0.007 0.000 1.037 120 Q HN 0.209 nan 8.270 nan 0.000 0.511 121 A N 0.104 122.898 122.820 -0.043 0.000 2.095 121 A HA -0.094 4.226 4.320 -0.000 0.000 0.212 121 A C 2.010 179.667 177.584 0.122 0.000 1.162 121 A CA 0.754 52.819 52.037 0.047 0.000 0.753 121 A CB -0.065 18.959 19.000 0.039 0.000 0.840 121 A HN 0.191 nan 8.150 nan 0.000 0.468 122 Q N 0.505 120.247 119.800 -0.097 0.000 2.142 122 Q HA -0.212 4.128 4.340 -0.000 0.000 0.213 122 Q C 0.624 176.624 176.000 0.000 0.000 1.004 122 Q CA 2.149 57.889 55.803 -0.103 0.000 0.883 122 Q CB -0.019 28.540 28.738 -0.299 0.000 0.939 122 Q HN 0.372 nan 8.270 nan 0.000 0.413 123 K N -0.251 120.129 120.400 -0.033 0.000 2.706 123 K HA 0.223 4.543 4.320 -0.000 0.000 0.203 123 K C -0.705 175.858 176.600 -0.062 0.000 1.102 123 K CA -0.130 56.117 56.287 -0.067 0.000 1.058 123 K CB 0.423 32.873 32.500 -0.084 0.000 0.779 123 K HN 0.099 nan 8.250 nan 0.000 0.483 124 N N 1.752 120.446 118.700 -0.009 0.000 2.569 124 N HA 0.213 4.953 4.740 -0.000 0.000 0.254 124 N C -2.303 173.213 175.510 0.010 0.000 1.004 124 N CA -1.840 51.200 53.050 -0.016 0.000 0.904 124 N CB 1.937 40.432 38.487 0.012 0.000 1.165 124 N HN -0.216 nan 8.380 nan 0.000 0.513 125 P HA -0.158 nan 4.420 nan 0.000 0.217 125 P C 1.173 178.512 177.300 0.065 0.000 1.162 125 P CA 1.551 64.484 63.100 -0.279 0.000 0.901 125 P CB 0.417 31.778 31.700 -0.565 0.000 0.793 126 S N -0.942 114.789 115.700 0.052 0.000 2.356 126 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 126 S C 1.793 176.487 174.600 0.158 0.000 1.032 126 S CA 1.233 59.506 58.200 0.122 0.000 1.005 126 S CB -0.636 62.606 63.200 0.070 0.000 0.867 126 S HN 0.175 nan 8.310 nan 0.000 0.449 127 K N 0.696 121.172 120.400 0.127 0.000 2.026 127 K HA -0.008 4.312 4.320 -0.000 0.000 0.208 127 K C 1.786 178.481 176.600 0.158 0.000 1.048 127 K CA 0.961 57.316 56.287 0.113 0.000 0.929 127 K CB -0.771 31.776 32.500 0.078 0.000 0.713 127 K HN 0.383 nan 8.250 nan 0.000 0.439 128 F N 2.111 122.122 119.950 0.100 0.000 2.154 128 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 128 F C 2.087 177.999 175.800 0.186 0.000 1.087 128 F CA 1.202 59.296 58.000 0.158 0.000 1.274 128 F CB -0.156 38.976 39.000 0.220 0.000 1.009 128 F HN -0.076 nan 8.300 nan 0.000 0.485 129 L N -0.430 121.029 121.223 0.393 0.000 2.027 129 L HA -0.239 4.101 4.340 -0.000 0.000 0.206 129 L C 2.150 179.154 176.870 0.223 0.000 1.074 129 L CA 1.466 56.492 54.840 0.310 0.000 0.745 129 L CB -0.791 41.469 42.059 0.335 0.000 0.898 129 L HN 0.047 nan 8.230 nan 0.000 0.433 130 D N 0.042 120.530 120.400 0.147 0.000 2.182 130 D HA -0.216 4.424 4.640 -0.000 0.000 0.201 130 D C 2.156 178.422 176.300 -0.057 0.000 0.986 130 D CA 1.163 55.187 54.000 0.039 0.000 0.847 130 D CB -0.047 40.760 40.800 0.012 0.000 0.942 130 D HN 0.292 nan 8.370 nan 0.000 0.467 131 L N 0.302 121.466 121.223 -0.098 0.000 2.156 131 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 131 L C 2.071 178.822 176.870 -0.198 0.000 1.095 131 L CA 0.617 55.341 54.840 -0.193 0.000 0.770 131 L CB 0.171 42.071 42.059 -0.264 0.000 0.914 131 L HN -0.151 nan 8.230 nan 0.000 0.439 132 V N -0.208 119.609 119.914 -0.162 0.000 2.667 132 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 132 V C 2.415 178.500 176.094 -0.015 0.000 1.065 132 V CA 1.614 63.854 62.300 -0.100 0.000 1.083 132 V CB -0.370 31.429 31.823 -0.041 0.000 0.692 132 V HN 0.397 nan 8.190 nan 0.000 0.468 133 K N 0.478 120.886 120.400 0.012 0.000 2.148 133 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 133 K C 1.847 178.400 176.600 -0.079 0.000 1.050 133 K CA 1.391 57.648 56.287 -0.052 0.000 0.942 133 K CB -0.235 32.150 32.500 -0.192 0.000 0.724 133 K HN 0.455 nan 8.250 nan 0.000 0.446 134 I N -0.215 120.298 120.570 -0.096 0.000 2.353 134 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 134 I C 1.863 177.943 176.117 -0.062 0.000 1.119 134 I CA 0.579 61.824 61.300 -0.091 0.000 1.417 134 I CB -0.106 37.812 38.000 -0.136 0.000 1.078 134 I HN -0.052 nan 8.210 nan 0.000 0.421 135 V N 0.838 120.715 119.914 -0.063 0.000 2.343 135 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 135 V C 2.111 178.194 176.094 -0.019 0.000 1.051 135 V CA 1.938 64.215 62.300 -0.039 0.000 1.036 135 V CB -0.632 31.167 31.823 -0.040 0.000 0.654 135 V HN 0.399 nan 8.190 nan 0.000 0.451 136 D N -0.157 120.231 120.400 -0.019 0.000 2.097 136 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 136 D C 1.992 178.282 176.300 -0.017 0.000 0.989 136 D CA 1.630 55.624 54.000 -0.011 0.000 0.827 136 D CB -0.375 40.423 40.800 -0.004 0.000 0.966 136 D HN 0.417 nan 8.370 nan 0.000 0.456 137 D N 0.335 120.718 120.400 -0.029 0.000 2.104 137 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 137 D C 2.135 178.426 176.300 -0.016 0.000 0.994 137 D CA 0.573 54.557 54.000 -0.026 0.000 0.830 137 D CB -0.108 40.673 40.800 -0.032 0.000 0.959 137 D HN -0.011 nan 8.370 nan 0.000 0.452 138 V N 0.643 120.549 119.914 -0.013 0.000 2.343 138 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 138 V C 2.601 178.700 176.094 0.008 0.000 1.051 138 V CA 1.840 64.138 62.300 -0.003 0.000 1.036 138 V CB -0.539 31.283 31.823 -0.003 0.000 0.654 138 V HN 0.311 nan 8.190 nan 0.000 0.451 139 Q N -0.251 119.555 119.800 0.010 0.000 2.119 139 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 139 Q C 2.158 178.157 176.000 -0.002 0.000 0.972 139 Q CA 1.371 57.180 55.803 0.011 0.000 0.847 139 Q CB -0.286 28.457 28.738 0.009 0.000 0.903 139 Q HN 0.640 nan 8.270 nan 0.000 0.433 140 N N 0.853 119.549 118.700 -0.007 0.000 2.244 140 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 140 N C 1.796 177.298 175.510 -0.012 0.000 1.016 140 N CA 0.829 53.872 53.050 -0.012 0.000 0.866 140 N CB -0.088 38.390 38.487 -0.014 0.000 0.980 140 N HN 0.237 nan 8.380 nan 0.000 0.430 141 L N 0.825 122.042 121.223 -0.011 0.000 2.265 141 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 141 L C 0.785 177.647 176.870 -0.013 0.000 1.117 141 L CA 0.710 55.543 54.840 -0.012 0.000 0.782 141 L CB -0.191 41.861 42.059 -0.011 0.000 0.914 141 L HN 0.081 nan 8.230 nan 0.000 0.441 142 N N 0.097 118.791 118.700 -0.010 0.000 2.313 142 N HA 0.095 4.835 4.740 -0.000 0.000 0.207 142 N C -0.196 175.301 175.510 -0.022 0.000 1.141 142 N CA 0.344 53.384 53.050 -0.015 0.000 0.830 142 N CB 0.393 38.875 38.487 -0.008 0.000 1.008 142 N HN 0.359 nan 8.380 nan 0.000 0.481 143 K N 0.232 120.620 120.400 -0.020 0.000 2.295 143 K HA 0.439 4.759 4.320 -0.000 0.000 0.239 143 K C 0.137 176.726 176.600 -0.019 0.000 0.991 143 K CA -0.717 55.558 56.287 -0.021 0.000 0.845 143 K CB 2.293 34.782 32.500 -0.019 0.000 1.197 143 K HN -0.137 nan 8.250 nan 0.000 0.441 144 R N 0.098 120.587 120.500 -0.019 0.000 2.615 144 R HA 0.171 4.511 4.340 -0.000 0.000 0.270 144 R C 1.076 177.367 176.300 -0.015 0.000 1.081 144 R CA 0.003 56.093 56.100 -0.017 0.000 1.154 144 R CB 0.652 30.942 30.300 -0.017 0.000 1.063 144 R HN 0.825 nan 8.270 nan 0.000 0.519 145 A N 1.645 124.457 122.820 -0.014 0.000 1.940 145 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 145 A C 1.227 178.804 177.584 -0.011 0.000 1.176 145 A CA 1.948 53.977 52.037 -0.012 0.000 0.631 145 A CB -0.409 18.584 19.000 -0.011 0.000 0.814 145 A HN 0.859 nan 8.150 nan 0.000 0.446 146 D N -0.081 120.313 120.400 -0.011 0.000 2.325 146 D HA 0.065 4.705 4.640 -0.000 0.000 0.234 146 D C 0.119 176.413 176.300 -0.011 0.000 1.122 146 D CA -0.010 53.984 54.000 -0.010 0.000 0.850 146 D CB -0.354 40.440 40.800 -0.009 0.000 0.921 146 D HN 0.555 nan 8.370 nan 0.000 0.513 147 E N 0.180 120.373 120.200 -0.012 0.000 2.250 147 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 147 E C -0.077 176.516 176.600 -0.011 0.000 1.018 147 E CA -1.045 55.347 56.400 -0.013 0.000 0.873 147 E CB 1.560 31.251 29.700 -0.015 0.000 1.134 147 E HN 0.033 nan 8.360 nan 0.000 0.403 148 L N 2.723 123.939 121.223 -0.011 0.000 2.477 148 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 148 L C 0.641 177.506 176.870 -0.009 0.000 1.157 148 L CA 0.728 55.563 54.840 -0.009 0.000 0.889 148 L CB -0.603 41.452 42.059 -0.008 0.000 1.158 148 L HN 0.406 nan 8.230 nan 0.000 0.473 149 K N 1.710 122.105 120.400 -0.007 0.000 2.319 149 K HA 0.124 4.444 4.320 -0.000 0.000 0.265 149 K C 0.445 177.042 176.600 -0.005 0.000 1.000 149 K CA -0.312 55.971 56.287 -0.007 0.000 0.943 149 K CB 0.586 33.082 32.500 -0.007 0.000 0.950 149 K HN 0.510 nan 8.250 nan 0.000 0.485 150 S N 0.538 116.235 115.700 -0.004 0.000 2.572 150 S HA 0.004 4.474 4.470 -0.000 0.000 0.279 150 S C 0.631 175.235 174.600 0.006 0.000 1.341 150 S CA 0.027 58.226 58.200 -0.002 0.000 1.043 150 S CB 0.754 63.953 63.200 -0.002 0.000 0.887 150 S HN 0.617 nan 8.310 nan 0.000 0.516 151 T N 2.582 117.139 114.554 0.006 0.000 3.633 151 T HA 0.208 4.558 4.350 -0.000 0.000 0.278 151 T C 0.838 175.536 174.700 -0.002 0.000 0.991 151 T CA -0.518 61.591 62.100 0.016 0.000 1.036 151 T CB -0.575 68.297 68.868 0.007 0.000 1.148 151 T HN 0.470 nan 8.240 nan 0.000 0.501 152 N N 0.384 119.080 118.700 -0.006 0.000 2.188 152 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 152 N C 1.350 176.809 175.510 -0.084 0.000 1.018 152 N CA 1.050 54.065 53.050 -0.059 0.000 0.858 152 N CB -0.104 38.352 38.487 -0.051 0.000 0.989 152 N HN 0.601 nan 8.380 nan 0.000 0.426 153 Y N 2.535 122.770 120.300 -0.108 0.000 2.145 153 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 153 Y C 1.807 177.645 175.900 -0.103 0.000 1.145 153 Y CA 1.592 59.630 58.100 -0.103 0.000 1.148 153 Y CB -0.280 38.141 38.460 -0.066 0.000 0.981 153 Y HN -0.059 nan 8.280 nan 0.000 0.507 154 D N 0.049 120.425 120.400 -0.040 0.000 2.117 154 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 154 D C 2.235 178.416 176.300 -0.198 0.000 0.987 154 D CA 1.529 55.461 54.000 -0.113 0.000 0.829 154 D CB -0.308 40.502 40.800 0.017 0.000 0.961 154 D HN 0.438 nan 8.370 nan 0.000 0.460 155 R N 0.145 120.544 120.500 -0.168 0.000 2.075 155 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 155 R C 2.578 178.707 176.300 -0.285 0.000 1.126 155 R CA 0.428 56.423 56.100 -0.175 0.000 0.963 155 R CB -0.304 29.919 30.300 -0.127 0.000 0.858 155 R HN 0.190 nan 8.270 nan 0.000 0.435 156 L N 0.583 121.550 121.223 -0.427 0.000 2.109 156 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 156 L C 2.315 178.754 176.870 -0.718 0.000 1.086 156 L CA 0.537 54.959 54.840 -0.696 0.000 0.760 156 L CB -0.219 41.343 42.059 -0.827 0.000 0.910 156 L HN 0.199 nan 8.230 nan 0.000 0.437 157 L N -0.267 120.615 121.223 -0.568 0.000 2.012 157 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 157 L C 2.482 179.242 176.870 -0.182 0.000 1.073 157 L CA 1.854 56.466 54.840 -0.379 0.000 0.748 157 L CB -0.676 41.069 42.059 -0.523 0.000 0.891 157 L HN 0.181 nan 8.230 nan 0.000 0.431 158 E N -0.072 120.014 120.200 -0.190 0.000 2.058 158 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 158 E C 2.100 178.670 176.600 -0.050 0.000 0.997 158 E CA 1.626 57.970 56.400 -0.093 0.000 0.801 158 E CB -0.126 29.522 29.700 -0.088 0.000 0.746 158 E HN 0.738 nan 8.360 nan 0.000 0.450 159 E N -0.432 119.710 120.200 -0.097 0.000 2.051 159 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 159 E C 1.982 178.666 176.600 0.140 0.000 0.991 159 E CA 0.847 57.239 56.400 -0.013 0.000 0.799 159 E CB -0.158 29.502 29.700 -0.066 0.000 0.748 159 E HN 0.094 nan 8.360 nan 0.000 0.449 160 F N 1.053 120.984 119.950 -0.031 0.000 2.161 160 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 160 F C 2.223 178.011 175.800 -0.021 0.000 1.089 160 F CA 0.858 58.844 58.000 -0.024 0.000 1.282 160 F CB -0.751 38.227 39.000 -0.037 0.000 1.010 160 F HN 0.113 nan 8.300 nan 0.000 0.485 161 L N -0.744 120.578 121.223 0.165 0.000 2.044 161 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 161 L C 2.420 179.327 176.870 0.063 0.000 1.075 161 L CA 1.111 56.001 54.840 0.083 0.000 0.747 161 L CB -0.590 41.496 42.059 0.046 0.000 0.903 161 L HN -0.089 nan 8.230 nan 0.000 0.435 162 K N 0.404 120.839 120.400 0.059 0.000 2.211 162 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 162 K C 1.601 178.232 176.600 0.051 0.000 1.047 162 K CA 1.334 57.648 56.287 0.045 0.000 0.935 162 K CB -0.258 32.265 32.500 0.038 0.000 0.728 162 K HN 0.295 nan 8.250 nan 0.000 0.452 163 A N -0.980 121.886 122.820 0.077 0.000 2.379 163 A HA 0.375 4.695 4.320 -0.000 0.000 0.236 163 A C 1.128 178.731 177.584 0.033 0.000 1.272 163 A CA 0.433 52.508 52.037 0.062 0.000 0.886 163 A CB -0.404 18.654 19.000 0.097 0.000 0.962 163 A HN 0.296 nan 8.150 nan 0.000 0.504 164 G N 0.342 109.160 108.800 0.030 0.000 2.233 164 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.270 164 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.270 164 G C 0.895 175.784 174.900 -0.019 0.000 1.011 164 G CA 1.130 46.234 45.100 0.008 0.000 0.762 164 G HN 0.601 nan 8.290 nan 0.000 0.511 165 K N -1.170 119.210 120.400 -0.034 0.000 2.243 165 K HA 0.409 4.729 4.320 -0.000 0.000 0.201 165 K C 1.389 177.916 176.600 -0.123 0.000 1.051 165 K CA 0.906 57.114 56.287 -0.130 0.000 0.970 165 K CB 0.592 32.915 32.500 -0.295 0.000 0.755 165 K HN 0.593 nan 8.250 nan 0.000 0.465 166 I N 0.000 120.544 120.570 -0.043 0.000 2.984 166 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 166 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 166 I CB 0.000 38.026 38.000 0.043 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494