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 3ise_1_G DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.884 174.900 -0.027 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 4 D N 1.235 121.631 120.400 -0.007 0.000 2.531 4 D HA -0.025 4.615 4.640 -0.000 0.000 0.239 4 D C 1.272 177.598 176.300 0.042 0.000 1.144 4 D CA 0.212 54.225 54.000 0.021 0.000 0.869 4 D CB 1.180 42.000 40.800 0.033 0.000 1.160 4 D HN 0.465 nan 8.370 nan 0.000 0.484 5 K N 3.355 123.771 120.400 0.027 0.000 2.147 5 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 5 K C 1.792 178.387 176.600 -0.009 0.000 1.049 5 K CA 1.023 57.312 56.287 0.003 0.000 0.936 5 K CB 0.225 32.717 32.500 -0.013 0.000 0.722 5 K HN 0.297 nan 8.250 nan 0.000 0.446 6 K N -0.268 120.141 120.400 0.016 0.000 2.167 6 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 6 K C 1.809 178.425 176.600 0.028 0.000 1.052 6 K CA 0.778 57.006 56.287 -0.098 0.000 0.956 6 K CB 0.214 32.567 32.500 -0.245 0.000 0.735 6 K HN -0.051 nan 8.250 nan 0.000 0.451 7 V N 1.709 121.778 119.914 0.258 0.000 2.287 7 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 7 V C 2.060 178.248 176.094 0.156 0.000 1.053 7 V CA 1.772 64.252 62.300 0.299 0.000 1.027 7 V CB -0.381 31.555 31.823 0.188 0.000 0.646 7 V HN 0.294 nan 8.190 nan 0.000 0.447 8 I N -0.514 120.101 120.570 0.075 0.000 2.423 8 I HA -0.298 3.872 4.170 -0.000 0.000 0.254 8 I C 2.585 178.705 176.117 0.005 0.000 1.151 8 I CA 1.454 62.776 61.300 0.037 0.000 1.421 8 I CB -0.368 37.639 38.000 0.011 0.000 1.079 8 I HN 0.402 nan 8.210 nan 0.000 0.431 9 Q N -0.484 119.286 119.800 -0.051 0.000 2.137 9 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 9 Q C 2.226 178.161 176.000 -0.107 0.000 0.960 9 Q CA 0.887 56.620 55.803 -0.117 0.000 0.847 9 Q CB 0.012 28.615 28.738 -0.224 0.000 0.915 9 Q HN 0.586 nan 8.270 nan 0.000 0.448 10 H N 0.593 119.647 119.070 -0.026 0.000 2.321 10 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 10 H C 2.246 177.577 175.328 0.005 0.000 1.087 10 H CA 1.202 57.243 56.048 -0.013 0.000 1.319 10 H CB -0.163 29.604 29.762 0.008 0.000 1.379 10 H HN 0.217 nan 8.280 nan 0.000 0.501 11 L N 0.580 121.887 121.223 0.140 0.000 2.012 11 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 11 L C 2.283 179.184 176.870 0.052 0.000 1.073 11 L CA 1.095 55.985 54.840 0.084 0.000 0.748 11 L CB -0.482 41.622 42.059 0.074 0.000 0.891 11 L HN 0.214 nan 8.230 nan 0.000 0.431 12 N N 0.145 118.863 118.700 0.031 0.000 2.381 12 N HA -0.171 4.569 4.740 -0.000 0.000 0.182 12 N C 1.746 177.262 175.510 0.009 0.000 1.025 12 N CA 0.977 54.034 53.050 0.012 0.000 0.888 12 N CB 0.028 38.512 38.487 -0.005 0.000 0.965 12 N HN 0.373 nan 8.380 nan 0.000 0.438 13 K N 0.603 121.013 120.400 0.017 0.000 2.044 13 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 13 K C 1.757 178.374 176.600 0.028 0.000 1.049 13 K CA 0.568 56.865 56.287 0.017 0.000 0.945 13 K CB 0.098 32.613 32.500 0.025 0.000 0.724 13 K HN -0.097 nan 8.250 nan 0.000 0.440 14 I N 2.017 122.614 120.570 0.045 0.000 2.194 14 I HA -0.277 3.893 4.170 -0.000 0.000 0.246 14 I C 2.400 178.535 176.117 0.031 0.000 1.093 14 I CA 0.978 62.302 61.300 0.039 0.000 1.355 14 I CB -1.396 36.628 38.000 0.041 0.000 1.046 14 I HN 0.287 nan 8.210 nan 0.000 0.413 15 L N 1.729 122.969 121.223 0.029 0.000 1.989 15 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 15 L C 2.512 179.385 176.870 0.006 0.000 1.071 15 L CA 2.387 57.240 54.840 0.021 0.000 0.749 15 L CB -1.494 40.576 42.059 0.018 0.000 0.890 15 L HN 0.258 nan 8.230 nan 0.000 0.431 16 G N -0.690 108.112 108.800 0.002 0.000 2.505 16 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.220 16 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.220 16 G C 1.434 176.326 174.900 -0.014 0.000 1.145 16 G CA 1.116 46.210 45.100 -0.009 0.000 0.761 16 G HN 0.506 nan 8.290 nan 0.000 0.571 17 N N 0.762 119.460 118.700 -0.003 0.000 2.106 17 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 17 N C 2.145 177.640 175.510 -0.025 0.000 1.029 17 N CA 1.089 54.134 53.050 -0.008 0.000 0.848 17 N CB -0.322 38.174 38.487 0.015 0.000 1.007 17 N HN 0.306 nan 8.380 nan 0.000 0.423 18 E N 0.857 121.056 120.200 -0.002 0.000 2.110 18 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 18 E C 2.193 178.760 176.600 -0.055 0.000 0.988 18 E CA 0.437 56.834 56.400 -0.004 0.000 0.804 18 E CB -0.301 29.431 29.700 0.054 0.000 0.745 18 E HN 0.395 nan 8.360 nan 0.000 0.458 19 L N 0.472 121.667 121.223 -0.047 0.000 2.083 19 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 19 L C 2.540 179.355 176.870 -0.092 0.000 1.083 19 L CA 0.862 55.664 54.840 -0.064 0.000 0.752 19 L CB -0.397 41.633 42.059 -0.047 0.000 0.899 19 L HN 0.085 nan 8.230 nan 0.000 0.433 20 I N -0.202 120.313 120.570 -0.093 0.000 2.226 20 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 20 I C 2.803 178.797 176.117 -0.205 0.000 1.100 20 I CA 1.155 62.386 61.300 -0.115 0.000 1.374 20 I CB -0.451 37.497 38.000 -0.087 0.000 1.057 20 I HN 0.201 nan 8.210 nan 0.000 0.413 21 A N 1.125 123.772 122.820 -0.289 0.000 1.902 21 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 21 A C 2.292 179.533 177.584 -0.573 0.000 1.181 21 A CA 1.408 53.048 52.037 -0.661 0.000 0.623 21 A CB -0.816 17.804 19.000 -0.633 0.000 0.818 21 A HN 0.357 nan 8.150 nan 0.000 0.443 22 I N 0.193 120.604 120.570 -0.265 0.000 2.118 22 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 22 I C 2.186 178.268 176.117 -0.059 0.000 1.070 22 I CA 1.744 62.972 61.300 -0.120 0.000 1.327 22 I CB -0.536 37.404 38.000 -0.099 0.000 1.034 22 I HN 0.320 nan 8.210 nan 0.000 0.405 23 N N 0.323 118.967 118.700 -0.094 0.000 2.171 23 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 23 N C 1.722 177.209 175.510 -0.039 0.000 1.021 23 N CA 0.978 54.000 53.050 -0.046 0.000 0.854 23 N CB -0.455 37.989 38.487 -0.072 0.000 0.994 23 N HN 0.411 nan 8.380 nan 0.000 0.426 24 Q N -0.379 119.340 119.800 -0.134 0.000 2.014 24 Q HA -0.188 4.152 4.340 -0.000 0.000 0.207 24 Q C 1.263 177.223 176.000 -0.066 0.000 0.993 24 Q CA 1.519 57.208 55.803 -0.191 0.000 0.850 24 Q CB -0.152 28.472 28.738 -0.189 0.000 0.916 24 Q HN 0.365 nan 8.270 nan 0.000 0.417 25 Y N -0.813 119.479 120.300 -0.014 0.000 2.352 25 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 25 Y C 1.918 177.873 175.900 0.091 0.000 1.136 25 Y CA 0.461 58.619 58.100 0.096 0.000 1.227 25 Y CB -0.785 37.765 38.460 0.149 0.000 0.991 25 Y HN 0.242 nan 8.280 nan 0.000 0.545 26 F N -0.441 119.574 119.950 0.109 0.000 2.187 26 F HA -0.107 4.420 4.527 -0.000 0.000 0.295 26 F C 2.186 178.006 175.800 0.033 0.000 1.091 26 F CA 0.671 58.712 58.000 0.068 0.000 1.308 26 F CB -0.299 38.709 39.000 0.014 0.000 1.030 26 F HN 0.010 nan 8.300 nan 0.000 0.487 27 L N -0.014 121.299 121.223 0.149 0.000 2.056 27 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 27 L C 2.265 179.082 176.870 -0.089 0.000 1.078 27 L CA 2.066 56.913 54.840 0.012 0.000 0.749 27 L CB -1.154 40.878 42.059 -0.044 0.000 0.901 27 L HN 0.212 nan 8.230 nan 0.000 0.433 28 H N -1.759 117.235 119.070 -0.127 0.000 2.319 28 H HA -0.174 4.381 4.556 -0.000 0.000 0.299 28 H C 2.456 177.571 175.328 -0.355 0.000 1.092 28 H CA 1.204 57.025 56.048 -0.378 0.000 1.302 28 H CB -0.064 29.497 29.762 -0.336 0.000 1.373 28 H HN 0.432 nan 8.280 nan 0.000 0.497 29 S N 0.260 115.994 115.700 0.057 0.000 2.378 29 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 29 S C 2.120 176.681 174.600 -0.066 0.000 1.052 29 S CA 1.677 59.926 58.200 0.081 0.000 1.084 29 S CB -0.050 63.082 63.200 -0.114 0.000 0.950 29 S HN 0.243 nan 8.310 nan 0.000 0.440 30 R N 0.259 120.631 120.500 -0.213 0.000 2.236 30 R HA 0.294 4.634 4.340 -0.000 0.000 0.208 30 R C 2.222 178.364 176.300 -0.262 0.000 1.036 30 R CA 0.798 56.776 56.100 -0.204 0.000 1.001 30 R CB -0.498 29.699 30.300 -0.170 0.000 0.896 30 R HN 0.522 nan 8.270 nan 0.000 0.464 31 M N -1.669 117.692 119.600 -0.398 0.000 2.098 31 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 31 M C 1.358 177.157 176.300 -0.835 0.000 1.072 31 M CA 1.342 56.174 55.300 -0.780 0.000 1.133 31 M CB -0.277 31.757 32.600 -0.942 0.000 1.344 31 M HN 0.138 nan 8.290 nan 0.000 0.414 32 W N 1.415 122.467 121.300 -0.413 0.000 2.321 32 W HA -0.175 4.485 4.660 -0.000 0.000 0.306 32 W C 2.018 178.485 176.519 -0.088 0.000 1.217 32 W CA 1.407 58.666 57.345 -0.144 0.000 1.257 32 W CB -1.567 27.892 29.460 -0.001 0.000 1.145 32 W HN 0.443 nan 8.180 nan 0.000 0.509 33 N N 0.035 118.785 118.700 0.083 0.000 2.120 33 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 33 N C 1.308 176.827 175.510 0.016 0.000 1.024 33 N CA 1.540 54.614 53.050 0.040 0.000 0.852 33 N CB -0.525 37.946 38.487 -0.026 0.000 1.003 33 N HN 0.015 nan 8.380 nan 0.000 0.424 34 D N 0.134 120.480 120.400 -0.091 0.000 2.149 34 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 34 D C 1.124 177.481 176.300 0.095 0.000 0.990 34 D CA 0.994 54.952 54.000 -0.070 0.000 0.839 34 D CB 0.032 40.707 40.800 -0.208 0.000 0.948 34 D HN 0.307 nan 8.370 nan 0.000 0.460 35 W N -0.014 121.339 121.300 0.089 0.000 3.047 35 W HA 0.369 5.029 4.660 0.000 0.000 0.250 35 W C 1.707 178.277 176.519 0.085 0.000 1.314 35 W CA 0.978 58.379 57.345 0.093 0.000 1.540 35 W CB -0.596 28.944 29.460 0.133 0.000 1.127 35 W HN 0.249 nan 8.180 nan 0.000 0.679 36 G N 0.294 109.252 108.800 0.263 0.000 2.141 36 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 36 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 36 G C 0.036 175.024 174.900 0.146 0.000 0.984 36 G CA -0.281 44.920 45.100 0.168 0.000 0.660 36 G HN 0.167 nan 8.290 nan 0.000 0.525 37 L N 0.687 122.037 121.223 0.211 0.000 2.449 37 L HA 0.352 4.692 4.340 -0.000 0.000 0.255 37 L C 1.693 178.620 176.870 0.095 0.000 1.167 37 L CA -0.450 54.475 54.840 0.142 0.000 1.090 37 L CB 0.475 42.660 42.059 0.209 0.000 1.385 37 L HN 0.098 nan 8.230 nan 0.000 0.411 38 K N 0.429 120.866 120.400 0.062 0.000 2.305 38 K HA -0.005 4.315 4.320 -0.000 0.000 0.199 38 K C 1.979 178.605 176.600 0.043 0.000 1.047 38 K CA 0.397 56.718 56.287 0.058 0.000 0.976 38 K CB 0.225 32.760 32.500 0.058 0.000 0.765 38 K HN 0.388 nan 8.250 nan 0.000 0.474 39 R N 1.046 121.561 120.500 0.025 0.000 2.115 39 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 39 R C 2.097 178.438 176.300 0.068 0.000 1.100 39 R CA 0.758 56.883 56.100 0.041 0.000 0.980 39 R CB -0.044 30.242 30.300 -0.022 0.000 0.875 39 R HN 0.149 nan 8.270 nan 0.000 0.445 40 L N -0.815 120.375 121.223 -0.054 0.000 2.109 40 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 40 L C 2.501 179.353 176.870 -0.031 0.000 1.086 40 L CA 1.249 55.917 54.840 -0.286 0.000 0.760 40 L CB -0.602 40.833 42.059 -1.039 0.000 0.910 40 L HN 0.336 nan 8.230 nan 0.000 0.437 41 G N -0.347 108.519 108.800 0.110 0.000 2.446 41 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 41 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 41 G C 1.713 176.686 174.900 0.121 0.000 1.168 41 G CA 0.874 46.097 45.100 0.205 0.000 0.771 41 G HN 0.473 nan 8.290 nan 0.000 0.551 42 A N -0.091 122.779 122.820 0.083 0.000 1.968 42 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 42 A C 2.062 179.746 177.584 0.166 0.000 1.169 42 A CA 1.911 53.990 52.037 0.070 0.000 0.638 42 A CB -0.610 18.443 19.000 0.087 0.000 0.812 42 A HN 0.556 nan 8.150 nan 0.000 0.446 43 H N -0.678 118.445 119.070 0.089 0.000 2.363 43 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 43 H C 2.004 177.337 175.328 0.010 0.000 1.074 43 H CA 1.851 57.922 56.048 0.038 0.000 1.354 43 H CB 0.054 29.771 29.762 -0.074 0.000 1.397 43 H HN 0.478 nan 8.280 nan 0.000 0.516 44 E N -0.568 119.728 120.200 0.159 0.000 2.106 44 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 44 E C 1.878 178.517 176.600 0.063 0.000 0.984 44 E CA 1.087 57.587 56.400 0.167 0.000 0.806 44 E CB -0.470 29.496 29.700 0.443 0.000 0.750 44 E HN 0.628 nan 8.360 nan 0.000 0.458 45 Y N 0.142 120.378 120.300 -0.106 0.000 2.165 45 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 45 Y C 1.885 177.645 175.900 -0.234 0.000 1.155 45 Y CA 2.528 60.495 58.100 -0.223 0.000 1.164 45 Y CB -0.392 37.856 38.460 -0.352 0.000 0.978 45 Y HN 0.253 nan 8.280 nan 0.000 0.513 46 H N -0.508 118.509 119.070 -0.088 0.000 2.457 46 H HA -0.098 4.458 4.556 -0.000 0.000 0.294 46 H C 1.993 177.133 175.328 -0.314 0.000 1.064 46 H CA 1.127 57.034 56.048 -0.236 0.000 1.330 46 H CB 0.170 29.808 29.762 -0.206 0.000 1.395 46 H HN 0.349 nan 8.280 nan 0.000 0.541 47 E N 0.128 120.169 120.200 -0.265 0.000 2.106 47 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 47 E C 2.344 178.933 176.600 -0.018 0.000 0.984 47 E CA 0.808 57.039 56.400 -0.281 0.000 0.806 47 E CB -0.324 29.062 29.700 -0.523 0.000 0.750 47 E HN 0.280 nan 8.360 nan 0.000 0.458 48 S N 0.630 116.354 115.700 0.039 0.000 2.348 48 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 48 S C 2.029 176.593 174.600 -0.059 0.000 1.033 48 S CA 0.681 58.944 58.200 0.105 0.000 1.010 48 S CB -0.098 63.203 63.200 0.169 0.000 0.891 48 S HN 0.109 nan 8.310 nan 0.000 0.442 49 I N 2.108 122.556 120.570 -0.203 0.000 2.194 49 I HA -0.188 3.982 4.170 -0.000 0.000 0.246 49 I C 1.983 177.993 176.117 -0.178 0.000 1.093 49 I CA 1.599 62.773 61.300 -0.211 0.000 1.355 49 I CB -1.481 36.355 38.000 -0.272 0.000 1.046 49 I HN 0.321 nan 8.210 nan 0.000 0.413 50 D N 0.717 121.001 120.400 -0.193 0.000 2.144 50 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 50 D C 2.164 178.174 176.300 -0.485 0.000 0.978 50 D CA 0.890 54.701 54.000 -0.316 0.000 0.833 50 D CB -0.073 40.567 40.800 -0.266 0.000 0.961 50 D HN 0.361 nan 8.370 nan 0.000 0.470 51 E N 0.020 120.087 120.200 -0.221 0.000 2.152 51 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 51 E C 2.210 178.747 176.600 -0.106 0.000 0.983 51 E CA 0.320 56.653 56.400 -0.112 0.000 0.818 51 E CB -0.209 29.497 29.700 0.009 0.000 0.758 51 E HN 0.421 nan 8.360 nan 0.000 0.467 52 M N 0.662 120.191 119.600 -0.118 0.000 2.108 52 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 52 M C 2.127 178.375 176.300 -0.087 0.000 1.066 52 M CA 1.548 56.791 55.300 -0.094 0.000 1.107 52 M CB -0.281 32.258 32.600 -0.101 0.000 1.356 52 M HN -0.038 nan 8.290 nan 0.000 0.406 53 K N -0.697 119.618 120.400 -0.142 0.000 2.103 53 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 53 K C 1.647 178.239 176.600 -0.012 0.000 1.052 53 K CA 1.279 57.508 56.287 -0.096 0.000 0.945 53 K CB -0.322 32.102 32.500 -0.128 0.000 0.722 53 K HN 0.546 nan 8.250 nan 0.000 0.443 54 H N 0.138 119.208 119.070 0.001 0.000 2.389 54 H HA -0.039 4.517 4.556 0.000 0.000 0.299 54 H C 2.172 177.503 175.328 0.005 0.000 1.081 54 H CA 0.668 56.721 56.048 0.009 0.000 1.345 54 H CB 0.049 29.822 29.762 0.019 0.000 1.393 54 H HN 0.255 nan 8.280 nan 0.000 0.520 55 A N 1.033 123.913 122.820 0.101 0.000 1.902 55 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 55 A C 2.000 179.606 177.584 0.038 0.000 1.181 55 A CA 1.882 53.950 52.037 0.052 0.000 0.623 55 A CB -0.443 18.563 19.000 0.011 0.000 0.818 55 A HN 0.387 nan 8.150 nan 0.000 0.443 56 D N -0.352 120.063 120.400 0.024 0.000 2.116 56 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 56 D C 1.904 178.224 176.300 0.034 0.000 0.998 56 D CA 1.492 55.504 54.000 0.018 0.000 0.836 56 D CB -0.049 40.754 40.800 0.005 0.000 0.951 56 D HN 0.129 nan 8.370 nan 0.000 0.449 57 K N 0.093 120.524 120.400 0.051 0.000 2.009 57 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 57 K C 2.451 179.082 176.600 0.052 0.000 1.049 57 K CA 0.676 56.995 56.287 0.053 0.000 0.929 57 K CB -0.970 31.575 32.500 0.075 0.000 0.714 57 K HN 0.309 nan 8.250 nan 0.000 0.440 58 L N 0.560 121.818 121.223 0.059 0.000 1.990 58 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 58 L C 2.485 179.386 176.870 0.051 0.000 1.072 58 L CA 1.319 56.191 54.840 0.054 0.000 0.755 58 L CB -0.547 41.544 42.059 0.052 0.000 0.889 58 L HN 0.115 nan 8.230 nan 0.000 0.432 59 I N -0.303 120.292 120.570 0.042 0.000 2.208 59 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 59 I C 2.477 178.623 176.117 0.049 0.000 1.097 59 I CA 1.503 62.825 61.300 0.037 0.000 1.363 59 I CB -0.398 37.616 38.000 0.024 0.000 1.051 59 I HN 0.329 nan 8.210 nan 0.000 0.413 60 E N 0.196 120.425 120.200 0.049 0.000 2.110 60 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 60 E C 2.205 178.866 176.600 0.102 0.000 0.988 60 E CA 0.982 57.419 56.400 0.061 0.000 0.804 60 E CB -0.059 29.661 29.700 0.034 0.000 0.745 60 E HN 0.234 nan 8.360 nan 0.000 0.458 61 R N 1.102 121.660 120.500 0.097 0.000 2.062 61 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 61 R C 1.997 178.395 176.300 0.162 0.000 1.128 61 R CA 1.186 57.373 56.100 0.144 0.000 0.960 61 R CB -0.551 29.811 30.300 0.102 0.000 0.855 61 R HN 0.125 nan 8.270 nan 0.000 0.432 62 I N 0.199 120.830 120.570 0.101 0.000 2.127 62 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 62 I C 1.746 177.902 176.117 0.065 0.000 1.075 62 I CA 0.903 62.246 61.300 0.071 0.000 1.334 62 I CB -0.308 37.720 38.000 0.047 0.000 1.040 62 I HN 0.161 nan 8.210 nan 0.000 0.405 63 L N -0.103 121.165 121.223 0.075 0.000 2.081 63 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 63 L C 2.275 179.207 176.870 0.105 0.000 1.080 63 L CA 1.883 56.766 54.840 0.071 0.000 0.754 63 L CB -1.250 40.852 42.059 0.070 0.000 0.893 63 L HN 0.249 nan 8.230 nan 0.000 0.433 64 F N -0.254 119.702 119.950 0.010 0.000 2.128 64 F HA -0.139 4.388 4.527 0.000 0.000 0.295 64 F C 2.074 177.880 175.800 0.010 0.000 1.100 64 F CA 1.273 59.279 58.000 0.010 0.000 1.260 64 F CB -0.333 38.675 39.000 0.013 0.000 1.009 64 F HN -0.034 nan 8.300 nan 0.000 0.476 65 L N 0.433 121.568 121.223 -0.147 0.000 2.633 65 L HA -0.084 4.256 4.340 -0.000 0.000 0.235 65 L C 0.582 177.348 176.870 -0.174 0.000 1.163 65 L CA 1.081 55.781 54.840 -0.234 0.000 0.859 65 L CB -0.921 41.114 42.059 -0.039 0.000 0.973 65 L HN 0.292 nan 8.230 nan 0.000 0.451 66 E N -0.534 119.589 120.200 -0.128 0.000 2.553 66 E HA -0.152 4.198 4.350 -0.000 0.000 0.264 66 E C 0.567 177.138 176.600 -0.050 0.000 1.068 66 E CA 0.181 56.529 56.400 -0.087 0.000 0.774 66 E CB -1.187 28.443 29.700 -0.117 0.000 1.349 66 E HN 0.622 nan 8.360 nan 0.000 0.404 67 G N -0.160 108.623 108.800 -0.028 0.000 2.552 67 G HA2 0.684 4.644 3.960 -0.000 0.000 0.318 67 G HA3 0.684 4.644 3.960 -0.000 0.000 0.318 67 G C -0.354 174.542 174.900 -0.007 0.000 1.240 67 G CA -0.818 44.273 45.100 -0.016 0.000 1.002 67 G HN 0.058 nan 8.290 nan 0.000 0.493 68 L N 1.537 122.755 121.223 -0.008 0.000 2.265 68 L HA 0.322 4.662 4.340 -0.000 0.000 0.289 68 L C -2.144 174.725 176.870 -0.002 0.000 1.033 68 L CA -1.635 53.202 54.840 -0.005 0.000 0.814 68 L CB 1.954 44.007 42.059 -0.010 0.000 1.203 68 L HN 0.272 nan 8.230 nan 0.000 0.423 69 P HA 0.131 nan 4.420 nan 0.000 0.278 69 P C -0.882 176.416 177.300 -0.002 0.000 1.238 69 P CA -0.477 62.626 63.100 0.005 0.000 0.794 69 P CB 0.659 32.366 31.700 0.011 0.000 0.955 70 N N 2.533 121.230 118.700 -0.005 0.000 2.609 70 N HA 0.175 4.915 4.740 -0.000 0.000 0.234 70 N C -0.393 175.110 175.510 -0.012 0.000 1.001 70 N CA -0.214 52.830 53.050 -0.010 0.000 0.926 70 N CB -0.213 38.266 38.487 -0.013 0.000 1.130 70 N HN 0.138 nan 8.380 nan 0.000 0.510 71 L N 2.330 123.544 121.223 -0.015 0.000 2.667 71 L HA 0.272 4.612 4.340 -0.000 0.000 0.232 71 L C 1.891 178.747 176.870 -0.023 0.000 1.138 71 L CA 0.211 55.039 54.840 -0.020 0.000 0.921 71 L CB 0.200 42.246 42.059 -0.020 0.000 1.180 71 L HN 0.476 nan 8.230 nan 0.000 0.487 72 Q N 0.059 119.847 119.800 -0.021 0.000 2.165 72 Q HA 0.027 4.367 4.340 -0.000 0.000 0.197 72 Q C -0.012 175.975 176.000 -0.022 0.000 0.952 72 Q CA 1.038 56.828 55.803 -0.021 0.000 0.848 72 Q CB 0.451 29.178 28.738 -0.019 0.000 0.931 72 Q HN 0.279 nan 8.270 nan 0.000 0.470 73 D N 1.158 121.545 120.400 -0.022 0.000 2.316 73 D HA 0.206 4.846 4.640 -0.000 0.000 0.245 73 D C -0.929 175.356 176.300 -0.024 0.000 1.171 73 D CA -0.174 53.813 54.000 -0.022 0.000 0.856 73 D CB 1.149 41.937 40.800 -0.020 0.000 1.090 73 D HN 0.151 nan 8.370 nan 0.000 0.476 74 L N 2.535 123.742 121.223 -0.026 0.000 2.298 74 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 74 L C 0.676 177.530 176.870 -0.028 0.000 1.013 74 L CA -0.306 54.516 54.840 -0.030 0.000 0.824 74 L CB 1.417 43.454 42.059 -0.036 0.000 1.221 74 L HN 0.367 nan 8.230 nan 0.000 0.418 75 G N 3.023 111.806 108.800 -0.028 0.000 2.590 75 G HA2 0.043 4.003 3.960 -0.000 0.000 0.276 75 G HA3 0.043 4.003 3.960 -0.000 0.000 0.276 75 G C -0.636 174.250 174.900 -0.024 0.000 1.337 75 G CA -0.556 44.530 45.100 -0.022 0.000 1.030 75 G HN 0.707 nan 8.290 nan 0.000 0.534 76 K N -0.395 119.995 120.400 -0.017 0.000 2.316 76 K HA 0.311 4.631 4.320 -0.000 0.000 0.289 76 K C -0.120 176.469 176.600 -0.018 0.000 1.070 76 K CA -0.465 55.814 56.287 -0.013 0.000 0.928 76 K CB 0.219 32.716 32.500 -0.004 0.000 1.039 76 K HN 0.090 nan 8.250 nan 0.000 0.480 77 L N 4.948 126.155 121.223 -0.027 0.000 2.485 77 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 77 L C -0.125 176.740 176.870 -0.009 0.000 1.207 77 L CA 0.590 55.408 54.840 -0.037 0.000 0.855 77 L CB 0.175 42.201 42.059 -0.055 0.000 1.114 77 L HN 0.586 nan 8.230 nan 0.000 0.485 78 L N 5.038 126.265 121.223 0.007 0.000 2.313 78 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 78 L C -0.651 176.278 176.870 0.097 0.000 1.028 78 L CA -0.390 54.484 54.840 0.058 0.000 0.871 78 L CB 0.666 42.778 42.059 0.088 0.000 1.242 78 L HN 0.328 nan 8.230 nan 0.000 0.434 79 I N 2.472 123.097 120.570 0.091 0.000 2.312 79 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 79 I C 1.006 177.247 176.117 0.207 0.000 1.008 79 I CA -0.080 61.320 61.300 0.167 0.000 1.226 79 I CB 1.184 39.216 38.000 0.053 0.000 1.371 79 I HN 0.463 nan 8.210 nan 0.000 0.468 80 G N 5.065 114.035 108.800 0.283 0.000 2.588 80 G HA2 0.442 4.402 3.960 -0.000 0.000 0.281 80 G HA3 0.442 4.402 3.960 -0.000 0.000 0.281 80 G C 0.434 175.393 174.900 0.098 0.000 1.236 80 G CA -0.223 44.940 45.100 0.106 0.000 0.969 80 G HN 0.763 nan 8.290 nan 0.000 0.504 81 E N -1.848 118.412 120.200 0.100 0.000 2.676 81 E HA 0.117 4.467 4.350 -0.000 0.000 0.225 81 E C -0.189 176.520 176.600 0.182 0.000 0.944 81 E CA -0.403 56.093 56.400 0.160 0.000 1.156 81 E CB 0.243 30.008 29.700 0.109 0.000 1.117 81 E HN 0.482 nan 8.360 nan 0.000 0.523 82 N N -0.728 118.041 118.700 0.116 0.000 2.571 82 N HA 0.203 4.943 4.740 -0.000 0.000 0.273 82 N C 0.271 175.878 175.510 0.163 0.000 1.340 82 N CA -0.590 52.497 53.050 0.062 0.000 0.789 82 N CB 1.214 39.684 38.487 -0.027 0.000 1.514 82 N HN -0.251 nan 8.380 nan 0.000 0.499 83 T N -0.475 114.240 114.554 0.268 0.000 2.720 83 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 83 T C 1.394 176.246 174.700 0.253 0.000 1.037 83 T CA 1.857 64.239 62.100 0.471 0.000 1.144 83 T CB -0.327 68.857 68.868 0.527 0.000 0.864 83 T HN 0.652 nan 8.240 nan 0.000 0.444 84 Q N 0.483 120.348 119.800 0.108 0.000 2.079 84 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 84 Q C 2.228 178.245 176.000 0.028 0.000 0.974 84 Q CA 1.388 57.206 55.803 0.026 0.000 0.840 84 Q CB 0.009 28.738 28.738 -0.015 0.000 0.898 84 Q HN 0.569 nan 8.270 nan 0.000 0.430 85 E N -0.313 119.907 120.200 0.034 0.000 2.150 85 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 85 E C 1.972 178.580 176.600 0.014 0.000 0.985 85 E CA 1.215 57.631 56.400 0.027 0.000 0.814 85 E CB -0.017 29.702 29.700 0.033 0.000 0.752 85 E HN 0.469 nan 8.360 nan 0.000 0.466 86 M N 0.227 119.800 119.600 -0.045 0.000 2.132 86 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 86 M C 2.213 178.483 176.300 -0.049 0.000 1.065 86 M CA 1.241 56.363 55.300 -0.296 0.000 1.122 86 M CB -0.117 32.053 32.600 -0.716 0.000 1.365 86 M HN 0.089 nan 8.290 nan 0.000 0.411 87 L N -0.468 120.822 121.223 0.111 0.000 2.093 87 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 87 L C 2.626 179.526 176.870 0.051 0.000 1.085 87 L CA 1.019 55.928 54.840 0.114 0.000 0.755 87 L CB -0.569 41.515 42.059 0.041 0.000 0.904 87 L HN 0.300 nan 8.230 nan 0.000 0.435 88 Q N -0.444 119.377 119.800 0.034 0.000 2.123 88 Q HA -0.157 4.183 4.340 -0.000 0.000 0.199 88 Q C 2.337 178.375 176.000 0.063 0.000 0.966 88 Q CA 1.813 57.631 55.803 0.026 0.000 0.845 88 Q CB -0.439 28.307 28.738 0.012 0.000 0.907 88 Q HN 0.448 nan 8.270 nan 0.000 0.439 89 C N 0.983 120.342 119.300 0.100 0.000 2.413 89 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 89 C C 2.027 177.141 174.990 0.206 0.000 1.248 89 C CA 1.071 60.182 59.018 0.156 0.000 1.742 89 C CB -0.935 26.945 27.740 0.233 0.000 2.017 89 C HN 0.598 nan 8.230 nan 0.000 0.481 90 D N 0.404 120.952 120.400 0.246 0.000 2.117 90 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 90 D C 1.884 178.261 176.300 0.128 0.000 0.982 90 D CA 0.778 54.949 54.000 0.285 0.000 0.828 90 D CB -0.607 40.292 40.800 0.165 0.000 0.967 90 D HN 0.316 nan 8.370 nan 0.000 0.464 91 L N 1.279 122.528 121.223 0.043 0.000 2.046 91 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 91 L C 1.541 178.439 176.870 0.046 0.000 1.077 91 L CA 1.627 56.470 54.840 0.005 0.000 0.747 91 L CB -0.789 41.261 42.059 -0.015 0.000 0.896 91 L HN -0.112 nan 8.230 nan 0.000 0.432 92 N N -0.219 118.518 118.700 0.062 0.000 2.061 92 N HA -0.233 4.507 4.740 -0.000 0.000 0.193 92 N C 1.835 177.390 175.510 0.074 0.000 1.030 92 N CA 1.846 54.933 53.050 0.061 0.000 0.856 92 N CB -0.644 37.881 38.487 0.062 0.000 1.023 92 N HN 0.353 nan 8.380 nan 0.000 0.424 93 L N 1.803 123.090 121.223 0.107 0.000 2.093 93 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 93 L C 1.913 178.855 176.870 0.120 0.000 1.085 93 L CA 1.655 56.562 54.840 0.111 0.000 0.755 93 L CB -0.353 41.790 42.059 0.141 0.000 0.904 93 L HN 0.067 nan 8.230 nan 0.000 0.435 94 E N -0.432 119.854 120.200 0.144 0.000 2.152 94 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 94 E C 2.313 178.967 176.600 0.089 0.000 0.983 94 E CA 1.100 57.583 56.400 0.138 0.000 0.818 94 E CB -0.248 29.528 29.700 0.127 0.000 0.758 94 E HN 0.519 nan 8.360 nan 0.000 0.467 95 L N 0.943 122.205 121.223 0.065 0.000 2.046 95 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 95 L C 2.560 179.458 176.870 0.047 0.000 1.077 95 L CA 1.253 56.123 54.840 0.049 0.000 0.747 95 L CB -0.360 41.721 42.059 0.037 0.000 0.896 95 L HN 0.049 nan 8.230 nan 0.000 0.432 96 K N 0.792 121.223 120.400 0.050 0.000 2.026 96 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 96 K C 1.985 178.613 176.600 0.046 0.000 1.048 96 K CA 1.813 58.126 56.287 0.043 0.000 0.929 96 K CB -0.533 31.991 32.500 0.041 0.000 0.713 96 K HN 0.177 nan 8.250 nan 0.000 0.439 97 A N -0.153 122.702 122.820 0.058 0.000 1.940 97 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 97 A C 2.364 179.979 177.584 0.052 0.000 1.176 97 A CA 2.284 54.356 52.037 0.059 0.000 0.631 97 A CB -1.239 17.809 19.000 0.081 0.000 0.814 97 A HN 0.488 nan 8.150 nan 0.000 0.446 98 T N -0.908 113.679 114.554 0.055 0.000 2.867 98 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 98 T C 1.973 176.692 174.700 0.032 0.000 1.057 98 T CA 1.769 63.895 62.100 0.045 0.000 1.136 98 T CB -0.140 68.758 68.868 0.051 0.000 0.874 98 T HN 0.657 nan 8.240 nan 0.000 0.466 99 K N 0.776 121.195 120.400 0.033 0.000 2.025 99 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 99 K C 1.697 178.313 176.600 0.027 0.000 1.049 99 K CA 1.677 57.980 56.287 0.027 0.000 0.933 99 K CB -0.065 32.451 32.500 0.028 0.000 0.714 99 K HN 0.101 nan 8.250 nan 0.000 0.438 100 D N 0.471 120.891 120.400 0.034 0.000 2.218 100 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 100 D C 1.652 177.969 176.300 0.029 0.000 0.976 100 D CA 0.599 54.625 54.000 0.043 0.000 0.853 100 D CB 0.033 40.863 40.800 0.050 0.000 0.939 100 D HN 0.130 nan 8.370 nan 0.000 0.481 101 L N 0.533 121.768 121.223 0.019 0.000 2.044 101 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 101 L C 2.239 179.100 176.870 -0.015 0.000 1.075 101 L CA 1.388 56.229 54.840 0.002 0.000 0.747 101 L CB -0.580 41.482 42.059 0.004 0.000 0.903 101 L HN -0.081 nan 8.230 nan 0.000 0.435 102 R N -0.524 119.972 120.500 -0.006 0.000 2.096 102 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 102 R C 2.058 178.337 176.300 -0.034 0.000 1.127 102 R CA 1.415 57.508 56.100 -0.012 0.000 0.968 102 R CB -0.209 30.092 30.300 0.002 0.000 0.861 102 R HN 0.458 nan 8.270 nan 0.000 0.440 103 E N 0.274 120.452 120.200 -0.037 0.000 2.152 103 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 103 E C 1.993 178.454 176.600 -0.233 0.000 0.983 103 E CA 0.900 57.260 56.400 -0.067 0.000 0.818 103 E CB -0.004 29.695 29.700 -0.002 0.000 0.758 103 E HN 0.361 nan 8.360 nan 0.000 0.467 104 A N 1.010 123.669 122.820 -0.269 0.000 1.933 104 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 104 A C 2.126 179.573 177.584 -0.229 0.000 1.175 104 A CA 0.982 52.754 52.037 -0.441 0.000 0.628 104 A CB -0.473 18.438 19.000 -0.148 0.000 0.814 104 A HN 0.136 nan 8.150 nan 0.000 0.444 105 I N -0.667 119.833 120.570 -0.116 0.000 2.163 105 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 105 I C 2.386 178.468 176.117 -0.058 0.000 1.081 105 I CA 1.083 62.346 61.300 -0.060 0.000 1.353 105 I CB -0.390 37.594 38.000 -0.027 0.000 1.054 105 I HN 0.149 nan 8.210 nan 0.000 0.407 106 V N 0.652 120.533 119.914 -0.054 0.000 2.278 106 V HA -0.394 3.726 4.120 -0.000 0.000 0.251 106 V C 2.541 178.604 176.094 -0.050 0.000 1.062 106 V CA 2.594 64.873 62.300 -0.035 0.000 1.038 106 V CB -0.941 30.871 31.823 -0.017 0.000 0.646 106 V HN 0.506 nan 8.190 nan 0.000 0.447 107 H N -0.932 118.031 119.070 -0.179 0.000 2.353 107 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 107 H C 2.260 177.517 175.328 -0.118 0.000 1.090 107 H CA 2.209 58.167 56.048 -0.150 0.000 1.327 107 H CB -0.572 29.057 29.762 -0.221 0.000 1.383 107 H HN 0.455 nan 8.280 nan 0.000 0.508 108 C N 0.385 119.566 119.300 -0.198 0.000 2.413 108 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 108 C C 2.687 177.519 174.990 -0.263 0.000 1.248 108 C CA 1.505 60.395 59.018 -0.213 0.000 1.742 108 C CB -0.688 26.994 27.740 -0.096 0.000 2.017 108 C HN 0.721 nan 8.230 nan 0.000 0.481 109 E N 0.916 121.020 120.200 -0.161 0.000 2.106 109 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 109 E C 2.225 178.737 176.600 -0.147 0.000 0.984 109 E CA 1.461 57.816 56.400 -0.075 0.000 0.806 109 E CB -0.513 29.207 29.700 0.033 0.000 0.750 109 E HN 0.748 nan 8.360 nan 0.000 0.458 110 Q N 0.240 119.904 119.800 -0.225 0.000 2.311 110 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 110 Q C 1.497 177.213 176.000 -0.475 0.000 0.954 110 Q CA 1.470 57.115 55.803 -0.262 0.000 0.885 110 Q CB 0.273 28.908 28.738 -0.171 0.000 0.963 110 Q HN 0.339 nan 8.270 nan 0.000 0.471 111 V N -3.241 116.339 119.914 -0.556 0.000 3.376 111 V HA 0.233 4.353 4.120 -0.000 0.000 0.313 111 V C -0.304 175.478 176.094 -0.520 0.000 1.393 111 V CA 0.499 62.458 62.300 -0.568 0.000 1.125 111 V CB -1.033 30.538 31.823 -0.419 0.000 1.037 111 V HN 0.549 nan 8.190 nan 0.000 0.440 112 H N -1.062 117.736 119.070 -0.452 0.000 3.022 112 H HA -0.157 4.399 4.556 -0.000 0.000 0.258 112 H C 0.188 174.988 175.328 -0.880 0.000 1.212 112 H CA 0.748 56.302 56.048 -0.823 0.000 1.126 112 H CB -1.340 28.221 29.762 -0.336 0.000 1.267 112 H HN 0.631 nan 8.280 nan 0.000 0.345 113 D N 0.301 120.413 120.400 -0.479 0.000 2.483 113 D HA 0.059 4.699 4.640 -0.000 0.000 0.220 113 D C 0.502 176.663 176.300 -0.231 0.000 1.173 113 D CA -0.126 53.720 54.000 -0.257 0.000 0.964 113 D CB -0.100 40.627 40.800 -0.122 0.000 1.046 113 D HN 0.325 nan 8.370 nan 0.000 0.517 114 Y N 1.408 121.738 120.300 0.050 0.000 2.475 114 Y HA -0.038 4.512 4.550 -0.000 0.000 0.289 114 Y C 2.233 178.150 175.900 0.028 0.000 1.121 114 Y CA 0.123 58.243 58.100 0.034 0.000 1.257 114 Y CB -0.059 38.418 38.460 0.030 0.000 1.026 114 Y HN 0.234 nan 8.280 nan 0.000 0.555 115 V N -1.542 118.469 119.914 0.162 0.000 2.407 115 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 115 V C 2.276 178.416 176.094 0.077 0.000 1.041 115 V CA 1.849 64.212 62.300 0.105 0.000 1.040 115 V CB -0.729 31.148 31.823 0.090 0.000 0.671 115 V HN 0.277 nan 8.190 nan 0.000 0.455 116 S N -0.362 115.381 115.700 0.071 0.000 2.370 116 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 116 S C 2.142 176.767 174.600 0.041 0.000 1.033 116 S CA 1.968 60.200 58.200 0.054 0.000 1.011 116 S CB -0.417 62.813 63.200 0.049 0.000 0.852 116 S HN 0.526 nan 8.310 nan 0.000 0.457 117 R N 0.968 121.494 120.500 0.043 0.000 2.083 117 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 117 R C 1.763 178.092 176.300 0.047 0.000 1.137 117 R CA 2.130 58.258 56.100 0.046 0.000 0.951 117 R CB -0.558 29.795 30.300 0.087 0.000 0.851 117 R HN 0.317 nan 8.270 nan 0.000 0.434 118 D N 0.106 120.543 120.400 0.061 0.000 2.178 118 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 118 D C 1.906 178.221 176.300 0.024 0.000 0.980 118 D CA 0.721 54.747 54.000 0.044 0.000 0.842 118 D CB 0.071 40.899 40.800 0.047 0.000 0.948 118 D HN 0.219 nan 8.370 nan 0.000 0.472 119 L N -0.050 121.187 121.223 0.023 0.000 2.044 119 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 119 L C 1.964 178.827 176.870 -0.011 0.000 1.075 119 L CA 0.824 55.670 54.840 0.011 0.000 0.747 119 L CB -0.136 41.937 42.059 0.022 0.000 0.903 119 L HN 0.165 nan 8.230 nan 0.000 0.435 120 L N -0.508 120.712 121.223 -0.006 0.000 2.093 120 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 120 L C 2.855 179.707 176.870 -0.030 0.000 1.085 120 L CA 0.921 55.747 54.840 -0.024 0.000 0.755 120 L CB -0.737 41.316 42.059 -0.010 0.000 0.904 120 L HN 0.095 nan 8.230 nan 0.000 0.435 121 K N -0.209 120.185 120.400 -0.010 0.000 2.057 121 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 121 K C 1.678 178.270 176.600 -0.013 0.000 1.049 121 K CA 1.723 58.008 56.287 -0.004 0.000 0.931 121 K CB -0.458 32.049 32.500 0.012 0.000 0.714 121 K HN 0.430 nan 8.250 nan 0.000 0.440 122 D N 0.015 120.404 120.400 -0.018 0.000 2.117 122 D HA -0.013 4.627 4.640 -0.000 0.000 0.198 122 D C 1.907 178.165 176.300 -0.070 0.000 0.982 122 D CA 1.318 55.307 54.000 -0.019 0.000 0.828 122 D CB -0.185 40.614 40.800 -0.001 0.000 0.967 122 D HN 0.345 nan 8.370 nan 0.000 0.464 123 I N 0.507 120.981 120.570 -0.160 0.000 2.179 123 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 123 I C 2.391 178.396 176.117 -0.187 0.000 1.088 123 I CA 0.488 61.566 61.300 -0.369 0.000 1.357 123 I CB -0.164 37.598 38.000 -0.398 0.000 1.051 123 I HN 0.011 nan 8.210 nan 0.000 0.409 124 L N 1.302 122.473 121.223 -0.086 0.000 2.042 124 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 124 L C 2.450 179.327 176.870 0.011 0.000 1.076 124 L CA 2.130 56.957 54.840 -0.023 0.000 0.749 124 L CB -0.738 41.317 42.059 -0.008 0.000 0.893 124 L HN 0.314 nan 8.230 nan 0.000 0.432 125 E N -1.292 118.914 120.200 0.010 0.000 2.110 125 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 125 E C 2.222 178.859 176.600 0.063 0.000 0.988 125 E CA 1.247 57.669 56.400 0.036 0.000 0.804 125 E CB -0.261 29.458 29.700 0.031 0.000 0.745 125 E HN 0.593 nan 8.360 nan 0.000 0.458 126 S N -0.143 115.594 115.700 0.062 0.000 2.406 126 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 126 S C 1.697 176.402 174.600 0.175 0.000 1.020 126 S CA 0.949 59.228 58.200 0.131 0.000 0.965 126 S CB -0.220 63.107 63.200 0.211 0.000 0.798 126 S HN 0.284 nan 8.310 nan 0.000 0.488 127 E N 1.284 121.572 120.200 0.146 0.000 2.208 127 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 127 E C 1.988 178.696 176.600 0.180 0.000 0.988 127 E CA 0.803 57.321 56.400 0.197 0.000 0.828 127 E CB -0.321 29.467 29.700 0.146 0.000 0.763 127 E HN 0.733 nan 8.360 nan 0.000 0.478 128 E N 0.854 121.130 120.200 0.127 0.000 2.107 128 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 128 E C 1.913 178.595 176.600 0.136 0.000 0.982 128 E CA 0.515 56.982 56.400 0.111 0.000 0.809 128 E CB 0.018 29.764 29.700 0.076 0.000 0.756 128 E HN 0.331 nan 8.360 nan 0.000 0.459 129 E N -0.008 120.282 120.200 0.150 0.000 2.085 129 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 129 E C 1.996 178.759 176.600 0.272 0.000 0.994 129 E CA 0.983 57.488 56.400 0.175 0.000 0.801 129 E CB -0.144 29.643 29.700 0.145 0.000 0.743 129 E HN 0.391 nan 8.360 nan 0.000 0.453 130 H N 0.138 119.305 119.070 0.161 0.000 2.321 130 H HA -0.111 4.445 4.556 0.000 0.000 0.300 130 H C 2.262 177.718 175.328 0.213 0.000 1.087 130 H CA 1.188 57.356 56.048 0.199 0.000 1.319 130 H CB 0.081 29.952 29.762 0.181 0.000 1.379 130 H HN 0.096 nan 8.280 nan 0.000 0.501 131 I N 0.738 121.416 120.570 0.181 0.000 2.194 131 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 131 I C 2.381 178.547 176.117 0.081 0.000 1.093 131 I CA 1.591 62.933 61.300 0.070 0.000 1.355 131 I CB -0.232 37.807 38.000 0.066 0.000 1.046 131 I HN 0.401 nan 8.210 nan 0.000 0.413 132 D N 0.099 120.576 120.400 0.129 0.000 2.084 132 D HA -0.295 4.345 4.640 -0.000 0.000 0.194 132 D C 2.124 178.495 176.300 0.118 0.000 0.990 132 D CA 1.541 55.606 54.000 0.108 0.000 0.826 132 D CB -0.298 40.574 40.800 0.120 0.000 0.971 132 D HN 0.426 nan 8.370 nan 0.000 0.453 133 Y N 0.489 120.846 120.300 0.095 0.000 2.165 133 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 133 Y C 1.970 177.887 175.900 0.028 0.000 1.155 133 Y CA 1.303 59.452 58.100 0.082 0.000 1.164 133 Y CB -0.449 38.126 38.460 0.192 0.000 0.978 133 Y HN -0.008 nan 8.280 nan 0.000 0.513 134 L N 1.016 122.185 121.223 -0.090 0.000 1.994 134 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 134 L C 2.368 179.114 176.870 -0.207 0.000 1.071 134 L CA 2.063 56.773 54.840 -0.216 0.000 0.745 134 L CB -1.478 40.512 42.059 -0.115 0.000 0.892 134 L HN 0.390 nan 8.230 nan 0.000 0.431 135 E N -1.335 118.794 120.200 -0.118 0.000 2.110 135 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 135 E C 1.922 178.442 176.600 -0.132 0.000 0.988 135 E CA 1.591 57.929 56.400 -0.102 0.000 0.804 135 E CB -0.157 29.512 29.700 -0.052 0.000 0.745 135 E HN 0.484 nan 8.360 nan 0.000 0.458 136 T N 1.385 115.856 114.554 -0.139 0.000 2.720 136 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 136 T C 1.800 176.368 174.700 -0.220 0.000 1.037 136 T CA 1.063 63.078 62.100 -0.141 0.000 1.144 136 T CB -0.115 68.692 68.868 -0.102 0.000 0.864 136 T HN 0.056 nan 8.240 nan 0.000 0.444 137 Q N 0.446 120.027 119.800 -0.366 0.000 2.079 137 Q HA 0.053 4.393 4.340 -0.000 0.000 0.200 137 Q C 2.397 178.121 176.000 -0.459 0.000 0.974 137 Q CA 0.842 56.389 55.803 -0.425 0.000 0.840 137 Q CB -0.766 27.633 28.738 -0.565 0.000 0.898 137 Q HN 0.337 nan 8.270 nan 0.000 0.430 138 L N 0.064 121.084 121.223 -0.339 0.000 2.079 138 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 138 L C 2.218 178.949 176.870 -0.232 0.000 1.081 138 L CA 2.067 56.742 54.840 -0.276 0.000 0.752 138 L CB -1.574 40.379 42.059 -0.178 0.000 0.896 138 L HN 0.291 nan 8.230 nan 0.000 0.433 139 G N -1.539 107.151 108.800 -0.183 0.000 2.421 139 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 139 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 139 G C 1.742 176.570 174.900 -0.119 0.000 1.143 139 G CA 0.259 45.284 45.100 -0.125 0.000 0.784 139 G HN 0.342 nan 8.290 nan 0.000 0.541 140 L N 0.184 121.319 121.223 -0.146 0.000 2.141 140 L HA 0.080 4.420 4.340 -0.000 0.000 0.209 140 L C 2.743 179.549 176.870 -0.106 0.000 1.094 140 L CA 0.371 55.167 54.840 -0.072 0.000 0.763 140 L CB -0.195 41.882 42.059 0.029 0.000 0.908 140 L HN 0.205 nan 8.230 nan 0.000 0.437 141 I N -0.686 119.709 120.570 -0.292 0.000 2.179 141 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 141 I C 2.554 178.600 176.117 -0.119 0.000 1.088 141 I CA 0.969 62.108 61.300 -0.269 0.000 1.357 141 I CB -0.274 37.488 38.000 -0.397 0.000 1.051 141 I HN 0.353 nan 8.210 nan 0.000 0.409 142 Q N 1.028 120.761 119.800 -0.111 0.000 2.119 142 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 142 Q C 2.085 178.061 176.000 -0.040 0.000 0.972 142 Q CA 1.428 57.192 55.803 -0.066 0.000 0.847 142 Q CB -0.369 28.332 28.738 -0.062 0.000 0.903 142 Q HN 0.521 nan 8.270 nan 0.000 0.433 143 K N 0.199 120.577 120.400 -0.036 0.000 2.103 143 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 143 K C 1.987 178.588 176.600 0.002 0.000 1.052 143 K CA 1.495 57.773 56.287 -0.014 0.000 0.945 143 K CB 0.218 32.713 32.500 -0.009 0.000 0.722 143 K HN 0.231 nan 8.250 nan 0.000 0.443 144 V N -3.508 116.417 119.914 0.018 0.000 3.645 144 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 144 V C 0.356 176.472 176.094 0.037 0.000 1.356 144 V CA 0.217 62.538 62.300 0.035 0.000 1.051 144 V CB 0.203 32.065 31.823 0.066 0.000 0.828 144 V HN 0.308 nan 8.190 nan 0.000 0.441 145 G N 0.321 109.136 108.800 0.026 0.000 2.650 145 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.686 145 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.686 145 G C -0.423 174.504 174.900 0.046 0.000 1.205 145 G CA -0.131 44.982 45.100 0.021 0.000 0.781 145 G HN 0.686 nan 8.290 nan 0.000 0.648 146 L N 0.547 121.784 121.223 0.022 0.000 2.046 146 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 146 L C 2.600 179.519 176.870 0.082 0.000 1.077 146 L CA 3.067 57.932 54.840 0.041 0.000 0.747 146 L CB -0.548 41.515 42.059 0.008 0.000 0.896 146 L HN 0.787 nan 8.230 nan 0.000 0.432 147 E N -0.974 119.254 120.200 0.047 0.000 2.152 147 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 147 E C 1.761 178.386 176.600 0.042 0.000 0.983 147 E CA 0.854 57.275 56.400 0.035 0.000 0.818 147 E CB -0.208 29.500 29.700 0.013 0.000 0.758 147 E HN 0.538 nan 8.360 nan 0.000 0.467 148 N N 0.741 119.473 118.700 0.054 0.000 2.135 148 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 148 N C 1.649 177.202 175.510 0.072 0.000 1.027 148 N CA 0.818 53.896 53.050 0.047 0.000 0.849 148 N CB -0.487 38.029 38.487 0.047 0.000 1.002 148 N HN 0.214 nan 8.380 nan 0.000 0.425 149 Y N 1.742 122.051 120.300 0.014 0.000 2.128 149 Y HA -0.129 4.421 4.550 0.000 0.000 0.284 149 Y C 2.112 178.072 175.900 0.099 0.000 1.154 149 Y CA 1.508 59.636 58.100 0.048 0.000 1.149 149 Y CB -0.344 38.102 38.460 -0.022 0.000 0.976 149 Y HN -0.004 nan 8.280 nan 0.000 0.505 150 L N -0.200 121.082 121.223 0.097 0.000 2.056 150 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 150 L C 2.658 179.502 176.870 -0.044 0.000 1.078 150 L CA 1.647 56.497 54.840 0.016 0.000 0.749 150 L CB -0.853 41.244 42.059 0.063 0.000 0.901 150 L HN 0.278 nan 8.230 nan 0.000 0.433 151 Q N 0.265 120.040 119.800 -0.042 0.000 2.096 151 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 151 Q C 2.163 178.068 176.000 -0.158 0.000 0.993 151 Q CA 2.291 58.041 55.803 -0.089 0.000 0.862 151 Q CB -0.048 28.657 28.738 -0.056 0.000 0.915 151 Q HN 0.397 nan 8.270 nan 0.000 0.416 152 S N -0.679 114.920 115.700 -0.168 0.000 2.547 152 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 152 S C 0.225 174.492 174.600 -0.555 0.000 0.980 152 S CA 0.693 58.712 58.200 -0.302 0.000 0.941 152 S CB -0.116 62.902 63.200 -0.304 0.000 0.763 152 S HN 0.443 nan 8.310 nan 0.000 0.532 153 H N -0.967 117.910 119.070 -0.321 0.000 2.662 153 H HA 0.401 4.957 4.556 0.000 0.000 0.268 153 H C 1.385 176.580 175.328 -0.221 0.000 1.152 153 H CA -0.151 55.717 56.048 -0.300 0.000 1.072 153 H CB 0.106 29.607 29.762 -0.436 0.000 1.660 153 H HN 0.243 nan 8.280 nan 0.000 0.584 154 M N -0.589 118.889 119.600 -0.204 0.000 2.123 154 M HA -0.003 4.477 4.480 -0.000 0.000 0.263 154 M C 0.189 176.372 176.300 -0.195 0.000 1.069 154 M CA 1.557 56.705 55.300 -0.254 0.000 1.133 154 M CB 0.106 32.402 32.600 -0.508 0.000 1.356 154 M HN 0.367 nan 8.290 nan 0.000 0.415 155 H N -0.846 118.198 119.070 -0.044 0.000 2.615 155 H HA 0.316 4.872 4.556 0.000 0.000 0.346 155 H C -0.511 174.789 175.328 -0.046 0.000 1.200 155 H CA -1.087 54.940 56.048 -0.036 0.000 1.264 155 H CB 1.219 30.957 29.762 -0.040 0.000 1.699 155 H HN 0.066 nan 8.280 nan 0.000 0.567 156 E N 0.000 120.263 120.200 0.106 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.427 56.400 0.044 0.000 0.976 156 E CB 0.000 29.723 29.700 0.039 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440