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 2r1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAKDKANV KAIWGKILPK SDEIGEQALS RMLVVYPQTK AYFSHWASVA DATA SEQUENCE PGSAPVKKHG ITIMNQIDDC VGHMDDLFGF LTKLSELHAT KLRVDPTNFK DATA SEQUENCE ILAHNLIVVI AAYFPAEFTP EIHLSVDKFL QQLALALAEK YR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.634 174.600 0.057 0.000 1.055 1 S CA 0.000 58.236 58.200 0.060 0.000 1.107 1 S CB 0.000 63.220 63.200 0.033 0.000 0.593 2 L N 2.874 124.136 121.223 0.065 0.000 2.349 2 L HA 0.448 4.790 4.340 0.004 0.000 0.275 2 L C 0.983 177.869 176.870 0.025 0.000 1.115 2 L CA -0.261 54.611 54.840 0.052 0.000 0.820 2 L CB 0.946 43.040 42.059 0.058 0.000 1.135 2 L HN 0.780 nan 8.230 nan 0.000 0.445 3 S N 1.923 117.634 115.700 0.017 0.000 2.645 3 S HA 0.427 4.900 4.470 0.004 0.000 0.266 3 S C 1.225 175.821 174.600 -0.006 0.000 1.258 3 S CA -0.241 57.962 58.200 0.005 0.000 0.990 3 S CB 1.531 64.733 63.200 0.004 0.000 0.967 3 S HN 0.701 nan 8.310 nan 0.000 0.556 4 A N 1.480 124.292 122.820 -0.012 0.000 1.896 4 A HA -0.218 4.104 4.320 0.004 0.000 0.220 4 A C 2.114 179.685 177.584 -0.023 0.000 1.206 4 A CA 2.422 54.446 52.037 -0.021 0.000 0.647 4 A CB -1.245 17.743 19.000 -0.019 0.000 0.828 4 A HN 0.840 nan 8.150 nan 0.000 0.455 5 K N -0.125 120.266 120.400 -0.015 0.000 2.097 5 K HA -0.128 4.195 4.320 0.004 0.000 0.206 5 K C 1.521 178.115 176.600 -0.011 0.000 1.049 5 K CA 1.712 57.991 56.287 -0.013 0.000 0.933 5 K CB -0.322 32.173 32.500 -0.008 0.000 0.717 5 K HN 0.533 nan 8.250 nan 0.000 0.442 6 D N 0.236 120.633 120.400 -0.005 0.000 2.097 6 D HA -0.141 4.502 4.640 0.004 0.000 0.195 6 D C 1.675 177.958 176.300 -0.028 0.000 0.989 6 D CA 1.190 55.191 54.000 0.003 0.000 0.827 6 D CB 0.034 40.849 40.800 0.025 0.000 0.966 6 D HN 0.243 nan 8.370 nan 0.000 0.456 7 K N 0.812 121.182 120.400 -0.049 0.000 2.026 7 K HA -0.056 4.266 4.320 0.004 0.000 0.208 7 K C 2.205 178.746 176.600 -0.099 0.000 1.048 7 K CA 1.173 57.400 56.287 -0.100 0.000 0.929 7 K CB -0.130 32.316 32.500 -0.090 0.000 0.713 7 K HN 0.002 nan 8.250 nan 0.000 0.439 8 A N 1.847 124.630 122.820 -0.062 0.000 1.940 8 A HA -0.215 4.108 4.320 0.004 0.000 0.219 8 A C 1.798 179.363 177.584 -0.032 0.000 1.176 8 A CA 1.769 53.777 52.037 -0.048 0.000 0.631 8 A CB -0.497 18.483 19.000 -0.033 0.000 0.814 8 A HN 0.230 nan 8.150 nan 0.000 0.446 9 N N 0.007 118.695 118.700 -0.020 0.000 2.106 9 N HA -0.098 4.644 4.740 0.004 0.000 0.188 9 N C 1.733 177.263 175.510 0.033 0.000 1.029 9 N CA 1.509 54.565 53.050 0.010 0.000 0.848 9 N CB -0.646 37.853 38.487 0.020 0.000 1.007 9 N HN 0.228 nan 8.380 nan 0.000 0.423 10 V N 1.721 121.627 119.914 -0.013 0.000 2.255 10 V HA -0.248 3.875 4.120 0.004 0.000 0.247 10 V C 2.187 178.277 176.094 -0.008 0.000 1.051 10 V CA 1.638 63.909 62.300 -0.047 0.000 1.018 10 V CB -0.378 31.212 31.823 -0.388 0.000 0.641 10 V HN 0.325 nan 8.190 nan 0.000 0.445 11 K N -0.103 120.244 120.400 -0.088 0.000 2.057 11 K HA -0.153 4.169 4.320 0.004 0.000 0.207 11 K C 2.309 178.930 176.600 0.035 0.000 1.049 11 K CA 1.473 57.732 56.287 -0.046 0.000 0.931 11 K CB -0.463 31.984 32.500 -0.088 0.000 0.714 11 K HN 0.487 nan 8.250 nan 0.000 0.440 12 A N 1.462 124.293 122.820 0.018 0.000 1.865 12 A HA -0.206 4.116 4.320 0.004 0.000 0.217 12 A C 2.168 179.757 177.584 0.008 0.000 1.191 12 A CA 1.553 53.596 52.037 0.010 0.000 0.623 12 A CB -0.585 18.417 19.000 0.003 0.000 0.826 12 A HN 0.277 nan 8.150 nan 0.000 0.444 13 I N -1.587 119.015 120.570 0.054 0.000 2.286 13 I HA -0.198 3.974 4.170 0.004 0.000 0.248 13 I C 2.227 178.283 176.117 -0.101 0.000 1.115 13 I CA 1.048 62.341 61.300 -0.011 0.000 1.392 13 I CB -0.261 37.808 38.000 0.115 0.000 1.065 13 I HN 0.569 nan 8.210 nan 0.000 0.418 14 W N 0.901 122.123 121.300 -0.131 0.000 2.387 14 W HA -0.129 4.533 4.660 0.003 0.000 0.272 14 W C 2.246 178.680 176.519 -0.140 0.000 1.224 14 W CA 0.996 58.265 57.345 -0.126 0.000 1.210 14 W CB -0.642 28.753 29.460 -0.107 0.000 1.125 14 W HN 0.345 nan 8.180 nan 0.000 0.572 15 G N 0.501 109.302 108.800 0.001 0.000 2.442 15 G HA2 -0.264 3.698 3.960 0.004 0.000 0.219 15 G HA3 -0.264 3.698 3.960 0.004 0.000 0.219 15 G C 1.625 176.425 174.900 -0.166 0.000 1.141 15 G CA 0.747 45.812 45.100 -0.058 0.000 0.763 15 G HN 0.077 nan 8.290 nan 0.000 0.554 16 K N 0.024 120.212 120.400 -0.354 0.000 2.166 16 K HA 0.229 4.552 4.320 0.004 0.000 0.201 16 K C 2.411 178.629 176.600 -0.636 0.000 1.052 16 K CA 0.171 56.100 56.287 -0.597 0.000 0.969 16 K CB -0.180 31.661 32.500 -1.098 0.000 0.761 16 K HN 0.378 nan 8.250 nan 0.000 0.459 17 I N 1.225 121.391 120.570 -0.673 0.000 2.252 17 I HA -0.227 3.945 4.170 0.004 0.000 0.245 17 I C 2.331 178.297 176.117 -0.252 0.000 1.102 17 I CA 0.806 61.813 61.300 -0.488 0.000 1.385 17 I CB -0.267 37.142 38.000 -0.985 0.000 1.064 17 I HN 0.001 nan 8.210 nan 0.000 0.414 18 L N 0.806 121.913 121.223 -0.194 0.000 1.990 18 L HA -0.200 4.142 4.340 0.004 0.000 0.213 18 L C -0.181 176.675 176.870 -0.023 0.000 1.072 18 L CA 1.943 56.759 54.840 -0.041 0.000 0.755 18 L CB -1.891 40.192 42.059 0.040 0.000 0.889 18 L HN 0.200 nan 8.230 nan 0.000 0.432 19 P HA -0.177 nan 4.420 nan 0.000 0.219 19 P C 0.612 177.913 177.300 0.002 0.000 1.146 19 P CA 1.466 64.570 63.100 0.006 0.000 0.808 19 P CB 0.021 31.735 31.700 0.024 0.000 0.779 20 K N -1.363 119.033 120.400 -0.007 0.000 2.498 20 K HA 0.211 4.533 4.320 0.004 0.000 0.207 20 K C 1.640 178.163 176.600 -0.129 0.000 1.033 20 K CA -0.033 56.215 56.287 -0.065 0.000 1.138 20 K CB 0.072 32.521 32.500 -0.085 0.000 0.860 20 K HN -0.064 nan 8.250 nan 0.000 0.490 21 S N 2.066 117.716 115.700 -0.082 0.000 2.365 21 S HA -0.211 4.262 4.470 0.004 0.000 0.225 21 S C 1.293 175.846 174.600 -0.079 0.000 1.039 21 S CA 1.894 60.049 58.200 -0.074 0.000 1.033 21 S CB -0.036 63.163 63.200 -0.002 0.000 0.887 21 S HN 0.281 nan 8.310 nan 0.000 0.447 22 D N 0.694 121.055 120.400 -0.064 0.000 2.117 22 D HA -0.092 4.551 4.640 0.004 0.000 0.197 22 D C 1.980 178.225 176.300 -0.092 0.000 0.987 22 D CA 1.325 55.288 54.000 -0.061 0.000 0.829 22 D CB -0.476 40.297 40.800 -0.044 0.000 0.961 22 D HN 0.705 nan 8.370 nan 0.000 0.460 23 E N 0.143 120.265 120.200 -0.129 0.000 2.072 23 E HA -0.101 4.252 4.350 0.004 0.000 0.190 23 E C 2.186 178.640 176.600 -0.245 0.000 0.982 23 E CA 0.441 56.746 56.400 -0.158 0.000 0.803 23 E CB -0.086 29.512 29.700 -0.169 0.000 0.755 23 E HN 0.192 nan 8.360 nan 0.000 0.453 24 I N 0.816 121.175 120.570 -0.351 0.000 2.226 24 I HA -0.184 3.988 4.170 0.004 0.000 0.245 24 I C 2.438 178.448 176.117 -0.179 0.000 1.100 24 I CA 1.283 62.354 61.300 -0.382 0.000 1.374 24 I CB -0.363 37.393 38.000 -0.407 0.000 1.057 24 I HN 0.270 nan 8.210 nan 0.000 0.413 25 G N -0.265 108.464 108.800 -0.118 0.000 2.418 25 G HA2 -0.256 3.706 3.960 0.004 0.000 0.217 25 G HA3 -0.256 3.706 3.960 0.004 0.000 0.217 25 G C 1.585 176.459 174.900 -0.043 0.000 1.158 25 G CA 0.483 45.548 45.100 -0.057 0.000 0.771 25 G HN 0.332 nan 8.290 nan 0.000 0.545 26 E N 0.068 120.235 120.200 -0.055 0.000 2.077 26 E HA -0.156 4.197 4.350 0.004 0.000 0.193 26 E C 2.549 179.140 176.600 -0.015 0.000 0.989 26 E CA 0.962 57.342 56.400 -0.034 0.000 0.800 26 E CB -0.139 29.536 29.700 -0.041 0.000 0.746 26 E HN 0.378 nan 8.360 nan 0.000 0.452 27 Q N -0.195 119.589 119.800 -0.025 0.000 2.084 27 Q HA -0.126 4.217 4.340 0.004 0.000 0.202 27 Q C 2.097 178.106 176.000 0.015 0.000 0.978 27 Q CA 1.323 57.133 55.803 0.012 0.000 0.844 27 Q CB -0.317 28.451 28.738 0.050 0.000 0.898 27 Q HN 0.299 nan 8.270 nan 0.000 0.426 28 A N 0.850 123.666 122.820 -0.006 0.000 1.877 28 A HA -0.166 4.157 4.320 0.004 0.000 0.216 28 A C 2.125 179.735 177.584 0.042 0.000 1.186 28 A CA 1.299 53.342 52.037 0.010 0.000 0.620 28 A CB -0.694 18.304 19.000 -0.002 0.000 0.822 28 A HN 0.322 nan 8.150 nan 0.000 0.443 29 L N 0.062 121.311 121.223 0.042 0.000 2.046 29 L HA -0.094 4.248 4.340 0.004 0.000 0.208 29 L C 2.533 179.437 176.870 0.056 0.000 1.077 29 L CA 2.525 57.400 54.840 0.059 0.000 0.747 29 L CB -0.742 41.361 42.059 0.072 0.000 0.896 29 L HN 0.306 nan 8.230 nan 0.000 0.432 30 S N -0.282 115.446 115.700 0.047 0.000 2.365 30 S HA -0.235 4.237 4.470 0.004 0.000 0.225 30 S C 2.003 176.643 174.600 0.068 0.000 1.039 30 S CA 1.749 59.979 58.200 0.049 0.000 1.033 30 S CB -0.358 62.864 63.200 0.035 0.000 0.887 30 S HN 0.469 nan 8.310 nan 0.000 0.447 31 R N 0.556 121.102 120.500 0.077 0.000 2.092 31 R HA 0.051 4.394 4.340 0.004 0.000 0.231 31 R C 2.505 178.924 176.300 0.197 0.000 1.119 31 R CA 1.356 57.523 56.100 0.112 0.000 0.970 31 R CB -0.342 30.018 30.300 0.100 0.000 0.864 31 R HN 0.425 nan 8.270 nan 0.000 0.440 32 M N 0.776 120.492 119.600 0.192 0.000 2.086 32 M HA -0.179 4.304 4.480 0.004 0.000 0.261 32 M C 1.817 178.269 176.300 0.253 0.000 1.067 32 M CA 1.739 57.197 55.300 0.263 0.000 1.116 32 M CB 0.005 32.704 32.600 0.165 0.000 1.348 32 M HN 0.134 nan 8.290 nan 0.000 0.407 33 L N -0.640 120.672 121.223 0.149 0.000 2.046 33 L HA -0.179 4.163 4.340 0.004 0.000 0.208 33 L C 2.309 179.245 176.870 0.110 0.000 1.077 33 L CA 0.914 55.826 54.840 0.120 0.000 0.747 33 L CB -0.691 41.403 42.059 0.059 0.000 0.896 33 L HN 0.204 nan 8.230 nan 0.000 0.432 34 V N -1.187 118.779 119.914 0.087 0.000 2.446 34 V HA -0.138 3.984 4.120 0.004 0.000 0.244 34 V C 2.218 178.315 176.094 0.006 0.000 1.039 34 V CA 1.066 63.393 62.300 0.045 0.000 1.045 34 V CB 0.268 32.111 31.823 0.033 0.000 0.681 34 V HN 0.173 nan 8.190 nan 0.000 0.459 35 V N -1.676 118.240 119.914 0.004 0.000 2.649 35 V HA -0.041 4.081 4.120 0.004 0.000 0.248 35 V C 0.741 176.563 176.094 -0.452 0.000 1.054 35 V CA 1.137 63.315 62.300 -0.203 0.000 1.073 35 V CB -0.479 31.243 31.823 -0.169 0.000 0.699 35 V HN 0.606 nan 8.190 nan 0.000 0.463 36 Y N 0.486 120.830 120.300 0.072 0.000 2.562 36 Y HA 0.370 4.923 4.550 0.004 0.000 0.363 36 Y C -1.724 174.220 175.900 0.073 0.000 0.991 36 Y CA -2.240 55.903 58.100 0.072 0.000 1.121 36 Y CB 0.694 39.208 38.460 0.089 0.000 1.159 36 Y HN 0.147 nan 8.280 nan 0.000 0.651 37 P HA -0.216 nan 4.420 nan 0.000 0.228 37 P C 1.053 178.413 177.300 0.100 0.000 1.151 37 P CA 1.172 64.329 63.100 0.095 0.000 0.770 37 P CB 0.381 32.106 31.700 0.043 0.000 0.786 38 Q N 0.645 120.513 119.800 0.113 0.000 2.248 38 Q HA -0.158 4.184 4.340 0.004 0.000 0.208 38 Q C 1.609 177.678 176.000 0.115 0.000 0.984 38 Q CA 2.386 58.243 55.803 0.089 0.000 0.875 38 Q CB -2.084 26.715 28.738 0.102 0.000 0.910 38 Q HN 0.335 nan 8.270 nan 0.000 0.433 39 T N -1.570 113.106 114.554 0.203 0.000 3.055 39 T HA 0.039 4.392 4.350 0.004 0.000 0.265 39 T C 1.592 176.511 174.700 0.366 0.000 1.111 39 T CA 0.647 62.940 62.100 0.322 0.000 1.118 39 T CB -0.021 69.059 68.868 0.353 0.000 0.909 39 T HN 0.306 nan 8.240 nan 0.000 0.501 40 K N 1.262 121.799 120.400 0.228 0.000 2.360 40 K HA 0.110 4.432 4.320 0.004 0.000 0.201 40 K C 2.580 179.213 176.600 0.054 0.000 1.046 40 K CA 0.885 57.291 56.287 0.198 0.000 0.940 40 K CB -0.427 32.133 32.500 0.100 0.000 0.748 40 K HN 0.508 nan 8.250 nan 0.000 0.465 41 A N 0.575 123.329 122.820 -0.109 0.000 2.032 41 A HA -0.180 4.142 4.320 0.004 0.000 0.221 41 A C 1.330 178.587 177.584 -0.544 0.000 1.165 41 A CA 1.304 53.120 52.037 -0.369 0.000 0.645 41 A CB -0.535 18.120 19.000 -0.576 0.000 0.807 41 A HN 0.338 nan 8.150 nan 0.000 0.453 42 Y N -2.949 117.156 120.300 -0.326 0.000 2.466 42 Y HA 0.263 4.815 4.550 0.003 0.000 0.272 42 Y C 0.581 175.941 175.900 -0.901 0.000 1.169 42 Y CA 0.004 57.695 58.100 -0.681 0.000 1.285 42 Y CB 0.135 38.020 38.460 -0.959 0.000 1.078 42 Y HN 0.305 nan 8.280 nan 0.000 0.523 43 F N -1.977 117.836 119.950 -0.227 0.000 2.775 43 F HA 0.165 4.694 4.527 0.003 0.000 0.313 43 F C 1.855 177.356 175.800 -0.498 0.000 1.121 43 F CA -0.350 57.230 58.000 -0.700 0.000 1.206 43 F CB -0.124 38.268 39.000 -1.013 0.000 1.052 43 F HN -0.070 nan 8.300 nan 0.000 0.524 44 S N -0.398 115.276 115.700 -0.043 0.000 2.481 44 S HA -0.190 4.282 4.470 0.004 0.000 0.231 44 S C 1.896 176.537 174.600 0.068 0.000 0.996 44 S CA 1.263 59.472 58.200 0.015 0.000 0.942 44 S CB -0.866 62.340 63.200 0.009 0.000 0.768 44 S HN 0.599 nan 8.310 nan 0.000 0.520 45 H N -1.361 117.695 119.070 -0.023 0.000 2.547 45 H HA 0.097 4.655 4.556 0.004 0.000 0.272 45 H C -0.025 175.451 175.328 0.245 0.000 0.989 45 H CA -0.180 55.911 56.048 0.071 0.000 1.214 45 H CB -0.817 28.971 29.762 0.043 0.000 1.389 45 H HN 0.423 nan 8.280 nan 0.000 0.577 46 W N 1.193 122.288 121.300 -0.342 0.000 2.150 46 W HA 0.426 5.088 4.660 0.004 0.000 0.341 46 W C 1.599 178.076 176.519 -0.069 0.000 1.276 46 W CA -0.340 56.880 57.345 -0.208 0.000 1.238 46 W CB 0.496 29.847 29.460 -0.182 0.000 1.128 46 W HN 0.183 nan 8.180 nan 0.000 0.581 47 A N 1.615 124.533 122.820 0.163 0.000 1.972 47 A HA -0.044 4.279 4.320 0.004 0.000 0.219 47 A C 0.930 178.569 177.584 0.091 0.000 1.169 47 A CA 1.927 54.016 52.037 0.087 0.000 0.635 47 A CB -0.248 18.767 19.000 0.024 0.000 0.810 47 A HN 0.390 nan 8.150 nan 0.000 0.446 48 S N -2.400 113.374 115.700 0.124 0.000 2.537 48 S HA 0.411 4.883 4.470 0.004 0.000 0.270 48 S C -0.275 174.446 174.600 0.200 0.000 1.142 48 S CA 0.031 58.299 58.200 0.114 0.000 0.870 48 S CB 1.762 64.990 63.200 0.048 0.000 1.112 48 S HN 0.988 nan 8.310 nan 0.000 0.466 49 V N 1.333 121.346 119.914 0.166 0.000 3.085 49 V HA 0.751 4.873 4.120 0.004 0.000 0.345 49 V C 0.657 176.812 176.094 0.101 0.000 1.397 49 V CA 0.144 62.551 62.300 0.178 0.000 1.165 49 V CB -0.300 31.612 31.823 0.148 0.000 1.153 49 V HN 0.924 nan 8.190 nan 0.000 0.495 50 A N 1.542 124.404 122.820 0.070 0.000 2.371 50 A HA 0.727 5.049 4.320 0.004 0.000 0.257 50 A C -2.395 175.209 177.584 0.032 0.000 1.089 50 A CA -1.398 50.665 52.037 0.043 0.000 0.794 50 A CB -0.174 18.843 19.000 0.029 0.000 1.029 50 A HN 0.388 nan 8.150 nan 0.000 0.488 51 P HA 0.225 nan 4.420 nan 0.000 0.264 51 P C 1.013 178.316 177.300 0.006 0.000 1.193 51 P CA 1.810 64.922 63.100 0.020 0.000 0.763 51 P CB 0.580 32.292 31.700 0.019 0.000 0.810 52 G N 1.971 110.770 108.800 -0.002 0.000 2.189 52 G HA2 -0.275 3.687 3.960 0.004 0.000 0.267 52 G HA3 -0.275 3.687 3.960 0.004 0.000 0.267 52 G C 0.452 175.336 174.900 -0.027 0.000 0.975 52 G CA 0.450 45.541 45.100 -0.015 0.000 0.644 52 G HN 0.801 nan 8.290 nan 0.000 0.537 53 S N -0.272 115.412 115.700 -0.028 0.000 2.580 53 S HA 0.645 5.118 4.470 0.004 0.000 0.266 53 S C 1.855 176.403 174.600 -0.086 0.000 1.354 53 S CA 0.528 58.702 58.200 -0.043 0.000 1.008 53 S CB 1.514 64.698 63.200 -0.027 0.000 0.898 53 S HN 1.698 nan 8.310 nan 0.000 0.555 54 A N 1.672 124.434 122.820 -0.097 0.000 1.883 54 A HA 0.048 4.370 4.320 0.004 0.000 0.217 54 A C -0.239 177.211 177.584 -0.223 0.000 1.186 54 A CA 1.520 53.481 52.037 -0.127 0.000 0.624 54 A CB -2.201 16.739 19.000 -0.101 0.000 0.822 54 A HN 0.748 nan 8.150 nan 0.000 0.444 55 P HA -0.076 nan 4.420 nan 0.000 0.217 55 P C 1.589 178.421 177.300 -0.780 0.000 1.150 55 P CA 1.151 63.844 63.100 -0.678 0.000 0.832 55 P CB -0.144 31.080 31.700 -0.793 0.000 0.787 56 V N 0.230 119.894 119.914 -0.417 0.000 2.358 56 V HA -0.221 3.901 4.120 0.004 0.000 0.246 56 V C 2.321 178.327 176.094 -0.147 0.000 1.047 56 V CA 1.724 63.896 62.300 -0.215 0.000 1.035 56 V CB -0.996 30.807 31.823 -0.034 0.000 0.658 56 V HN 0.127 nan 8.190 nan 0.000 0.452 57 K N 0.139 120.457 120.400 -0.137 0.000 2.032 57 K HA -0.247 4.076 4.320 0.004 0.000 0.209 57 K C 2.315 178.854 176.600 -0.101 0.000 1.048 57 K CA 1.780 58.009 56.287 -0.097 0.000 0.927 57 K CB -0.240 32.211 32.500 -0.081 0.000 0.712 57 K HN 0.343 nan 8.250 nan 0.000 0.441 58 K N 0.189 120.500 120.400 -0.148 0.000 2.026 58 K HA -0.234 4.088 4.320 0.004 0.000 0.208 58 K C 2.164 178.733 176.600 -0.053 0.000 1.048 58 K CA 1.752 57.970 56.287 -0.115 0.000 0.929 58 K CB -0.136 32.262 32.500 -0.170 0.000 0.713 58 K HN 0.166 nan 8.250 nan 0.000 0.439 59 H N -0.496 118.456 119.070 -0.196 0.000 2.395 59 H HA 0.058 4.617 4.556 0.004 0.000 0.299 59 H C 1.814 177.164 175.328 0.036 0.000 1.070 59 H CA 1.679 57.712 56.048 -0.025 0.000 1.356 59 H CB -0.412 29.414 29.762 0.106 0.000 1.401 59 H HN 0.390 nan 8.280 nan 0.000 0.524 60 G N 0.648 109.440 108.800 -0.014 0.000 2.469 60 G HA2 -0.271 3.691 3.960 0.004 0.000 0.219 60 G HA3 -0.271 3.691 3.960 0.004 0.000 0.219 60 G C 1.755 176.612 174.900 -0.072 0.000 1.150 60 G CA 1.226 46.300 45.100 -0.044 0.000 0.763 60 G HN 0.460 nan 8.290 nan 0.000 0.561 61 I N 0.544 121.076 120.570 -0.064 0.000 2.179 61 I HA -0.165 4.007 4.170 0.004 0.000 0.242 61 I C 3.016 179.103 176.117 -0.050 0.000 1.088 61 I CA 1.480 62.754 61.300 -0.045 0.000 1.357 61 I CB -0.587 37.393 38.000 -0.033 0.000 1.051 61 I HN 0.102 nan 8.210 nan 0.000 0.409 62 T N 1.353 115.853 114.554 -0.090 0.000 2.684 62 T HA -0.175 4.177 4.350 0.004 0.000 0.267 62 T C 1.906 176.537 174.700 -0.114 0.000 1.036 62 T CA 1.580 63.623 62.100 -0.096 0.000 1.148 62 T CB -0.297 68.507 68.868 -0.108 0.000 0.863 62 T HN 0.232 nan 8.240 nan 0.000 0.436 63 I N 0.482 120.927 120.570 -0.208 0.000 2.142 63 I HA -0.184 3.988 4.170 0.004 0.000 0.240 63 I C 2.601 178.717 176.117 -0.001 0.000 1.078 63 I CA 1.108 62.346 61.300 -0.104 0.000 1.343 63 I CB -0.343 37.601 38.000 -0.092 0.000 1.046 63 I HN 0.206 nan 8.210 nan 0.000 0.405 64 M N 0.395 120.003 119.600 0.014 0.000 2.117 64 M HA -0.180 4.302 4.480 0.004 0.000 0.262 64 M C 2.033 178.406 176.300 0.122 0.000 1.065 64 M CA 1.675 57.029 55.300 0.090 0.000 1.114 64 M CB -1.638 30.997 32.600 0.059 0.000 1.361 64 M HN 0.236 nan 8.290 nan 0.000 0.408 65 N N 0.495 119.239 118.700 0.073 0.000 2.061 65 N HA -0.230 4.513 4.740 0.004 0.000 0.193 65 N C 1.658 177.233 175.510 0.109 0.000 1.030 65 N CA 1.464 54.566 53.050 0.086 0.000 0.856 65 N CB -0.517 38.001 38.487 0.052 0.000 1.023 65 N HN 0.363 nan 8.380 nan 0.000 0.424 66 Q N 0.694 120.543 119.800 0.082 0.000 2.050 66 Q HA 0.059 4.401 4.340 0.004 0.000 0.202 66 Q C 1.940 178.025 176.000 0.141 0.000 0.980 66 Q CA 1.272 57.129 55.803 0.090 0.000 0.840 66 Q CB -0.342 28.412 28.738 0.026 0.000 0.898 66 Q HN 0.466 nan 8.270 nan 0.000 0.424 67 I N 0.587 121.239 120.570 0.136 0.000 2.315 67 I HA -0.246 3.927 4.170 0.004 0.000 0.248 67 I C 1.503 177.728 176.117 0.179 0.000 1.117 67 I CA 1.160 62.560 61.300 0.167 0.000 1.404 67 I CB -0.416 37.719 38.000 0.224 0.000 1.071 67 I HN 0.209 nan 8.210 nan 0.000 0.419 68 D N 1.055 121.604 120.400 0.247 0.000 2.123 68 D HA -0.198 4.444 4.640 0.004 0.000 0.196 68 D C 1.735 178.074 176.300 0.065 0.000 0.992 68 D CA 1.368 55.495 54.000 0.212 0.000 0.833 68 D CB -0.385 40.581 40.800 0.276 0.000 0.954 68 D HN 0.299 nan 8.370 nan 0.000 0.455 69 D N -0.307 120.179 120.400 0.144 0.000 2.178 69 D HA -0.074 4.568 4.640 0.004 0.000 0.202 69 D C 2.110 178.469 176.300 0.099 0.000 0.974 69 D CA 0.366 54.475 54.000 0.181 0.000 0.841 69 D CB -0.364 40.648 40.800 0.353 0.000 0.953 69 D HN 0.211 nan 8.370 nan 0.000 0.478 70 C N 0.115 119.519 119.300 0.174 0.000 2.422 70 C HA -0.063 4.399 4.460 0.004 0.000 0.279 70 C C 2.841 177.796 174.990 -0.058 0.000 1.305 70 C CA 0.101 59.197 59.018 0.130 0.000 1.757 70 C CB -0.775 27.144 27.740 0.299 0.000 1.962 70 C HN 0.178 nan 8.230 nan 0.000 0.499 71 V N 1.110 120.869 119.914 -0.258 0.000 2.469 71 V HA -0.141 3.982 4.120 0.004 0.000 0.251 71 V C 2.371 178.231 176.094 -0.389 0.000 1.064 71 V CA 2.291 64.240 62.300 -0.585 0.000 1.066 71 V CB -1.156 30.182 31.823 -0.808 0.000 0.667 71 V HN 0.681 nan 8.190 nan 0.000 0.461 72 G N -2.320 106.300 108.800 -0.300 0.000 3.181 72 G HA2 -0.030 3.932 3.960 0.004 0.000 0.219 72 G HA3 -0.030 3.932 3.960 0.004 0.000 0.219 72 G C 0.732 175.256 174.900 -0.627 0.000 1.182 72 G CA 0.013 44.888 45.100 -0.376 0.000 0.791 72 G HN 0.618 nan 8.290 nan 0.000 0.537 73 H N -0.546 118.288 119.070 -0.394 0.000 2.750 73 H HA 0.234 4.792 4.556 0.004 0.000 0.239 73 H C 1.344 176.552 175.328 -0.199 0.000 1.210 73 H CA -0.288 55.509 56.048 -0.417 0.000 0.936 73 H CB 0.417 29.606 29.762 -0.956 0.000 2.074 73 H HN 0.313 nan 8.280 nan 0.000 0.622 74 M N -0.274 119.265 119.600 -0.101 0.000 2.558 74 M HA -0.040 4.443 4.480 0.004 0.000 0.255 74 M C 0.847 177.150 176.300 0.005 0.000 1.113 74 M CA 0.778 56.061 55.300 -0.028 0.000 1.097 74 M CB 0.250 32.778 32.600 -0.120 0.000 1.426 74 M HN 0.032 nan 8.290 nan 0.000 0.488 75 D N 0.557 120.943 120.400 -0.024 0.000 2.269 75 D HA -0.060 4.582 4.640 0.004 0.000 0.208 75 D C 0.095 176.428 176.300 0.055 0.000 0.963 75 D CA 1.226 55.227 54.000 0.002 0.000 0.864 75 D CB 0.112 40.895 40.800 -0.028 0.000 0.936 75 D HN 0.203 nan 8.370 nan 0.000 0.505 76 D N -0.633 119.825 120.400 0.097 0.000 2.934 76 D HA 0.108 4.750 4.640 0.004 0.000 0.249 76 D C 0.942 177.378 176.300 0.227 0.000 1.293 76 D CA -0.169 53.928 54.000 0.160 0.000 0.812 76 D CB -0.064 40.823 40.800 0.145 0.000 1.439 76 D HN -0.125 nan 8.370 nan 0.000 0.555 77 L N 0.739 122.107 121.223 0.242 0.000 2.093 77 L HA -0.037 4.305 4.340 0.004 0.000 0.208 77 L C 1.762 178.741 176.870 0.180 0.000 1.085 77 L CA 0.885 55.856 54.840 0.220 0.000 0.755 77 L CB -0.305 41.835 42.059 0.135 0.000 0.904 77 L HN 0.296 nan 8.230 nan 0.000 0.435 78 F N 0.322 120.319 119.950 0.078 0.000 2.102 78 F HA -0.137 4.392 4.527 0.004 0.000 0.298 78 F C 2.548 178.378 175.800 0.050 0.000 1.105 78 F CA 1.598 59.626 58.000 0.047 0.000 1.239 78 F CB -1.242 37.779 39.000 0.035 0.000 0.991 78 F HN 0.014 nan 8.300 nan 0.000 0.474 79 G N -0.690 108.267 108.800 0.263 0.000 2.459 79 G HA2 -0.337 3.626 3.960 0.004 0.000 0.217 79 G HA3 -0.337 3.626 3.960 0.004 0.000 0.217 79 G C 1.662 176.644 174.900 0.137 0.000 1.183 79 G CA 0.833 46.035 45.100 0.170 0.000 0.776 79 G HN 0.315 nan 8.290 nan 0.000 0.552 80 F N 0.978 120.920 119.950 -0.013 0.000 2.161 80 F HA 0.027 4.557 4.527 0.004 0.000 0.300 80 F C 2.172 177.898 175.800 -0.123 0.000 1.089 80 F CA 1.146 59.069 58.000 -0.129 0.000 1.282 80 F CB -0.061 38.812 39.000 -0.211 0.000 1.010 80 F HN 0.046 nan 8.300 nan 0.000 0.485 81 L N -0.953 120.195 121.223 -0.125 0.000 2.607 81 L HA -0.003 4.339 4.340 0.004 0.000 0.228 81 L C 1.934 178.703 176.870 -0.168 0.000 1.123 81 L CA 0.365 55.063 54.840 -0.236 0.000 0.890 81 L CB -0.612 41.313 42.059 -0.223 0.000 1.103 81 L HN 0.006 nan 8.230 nan 0.000 0.468 82 T N -0.218 114.279 114.554 -0.094 0.000 2.653 82 T HA -0.280 4.072 4.350 0.004 0.000 0.268 82 T C 1.938 176.601 174.700 -0.061 0.000 1.035 82 T CA 1.542 63.616 62.100 -0.043 0.000 1.154 82 T CB -0.069 68.797 68.868 -0.004 0.000 0.862 82 T HN 0.279 nan 8.240 nan 0.000 0.441 83 K N 0.039 120.383 120.400 -0.095 0.000 2.057 83 K HA 0.032 4.354 4.320 0.004 0.000 0.206 83 K C 2.236 178.797 176.600 -0.066 0.000 1.050 83 K CA 0.767 57.005 56.287 -0.081 0.000 0.935 83 K CB -0.329 32.110 32.500 -0.101 0.000 0.715 83 K HN 0.134 nan 8.250 nan 0.000 0.439 84 L N 0.910 122.078 121.223 -0.092 0.000 2.093 84 L HA -0.130 4.213 4.340 0.004 0.000 0.208 84 L C 2.322 179.231 176.870 0.065 0.000 1.085 84 L CA 1.575 56.405 54.840 -0.017 0.000 0.755 84 L CB -0.672 41.338 42.059 -0.081 0.000 0.904 84 L HN 0.028 nan 8.230 nan 0.000 0.435 85 S N -0.845 114.840 115.700 -0.025 0.000 2.356 85 S HA -0.248 4.224 4.470 0.004 0.000 0.223 85 S C 2.003 176.617 174.600 0.024 0.000 1.032 85 S CA 1.621 59.836 58.200 0.026 0.000 1.005 85 S CB -0.308 62.898 63.200 0.011 0.000 0.867 85 S HN 0.583 nan 8.310 nan 0.000 0.449 86 E N -0.098 120.087 120.200 -0.025 0.000 2.070 86 E HA -0.195 4.157 4.350 0.004 0.000 0.197 86 E C 2.067 178.618 176.600 -0.082 0.000 1.004 86 E CA 1.484 57.842 56.400 -0.071 0.000 0.805 86 E CB -0.258 29.410 29.700 -0.053 0.000 0.744 86 E HN 0.432 nan 8.360 nan 0.000 0.451 87 L N 0.096 121.299 121.223 -0.033 0.000 2.017 87 L HA -0.198 4.145 4.340 0.004 0.000 0.208 87 L C 2.018 178.839 176.870 -0.083 0.000 1.073 87 L CA 1.947 56.751 54.840 -0.059 0.000 0.745 87 L CB -0.292 41.735 42.059 -0.054 0.000 0.894 87 L HN 0.162 nan 8.230 nan 0.000 0.432 88 H N -1.237 117.815 119.070 -0.030 0.000 2.421 88 H HA -0.021 4.538 4.556 0.004 0.000 0.298 88 H C 2.087 177.358 175.328 -0.096 0.000 1.087 88 H CA 1.369 57.446 56.048 0.049 0.000 1.330 88 H CB -0.186 29.749 29.762 0.289 0.000 1.388 88 H HN 0.494 nan 8.280 nan 0.000 0.526 89 A N -0.622 122.008 122.820 -0.316 0.000 1.874 89 A HA -0.096 4.227 4.320 0.004 0.000 0.214 89 A C 2.293 179.656 177.584 -0.368 0.000 1.189 89 A CA 1.873 53.390 52.037 -0.868 0.000 0.615 89 A CB -0.517 17.711 19.000 -1.286 0.000 0.830 89 A HN 0.378 nan 8.150 nan 0.000 0.443 90 T N -1.319 113.093 114.554 -0.237 0.000 2.953 90 T HA 0.050 4.402 4.350 0.004 0.000 0.247 90 T C 2.025 176.661 174.700 -0.106 0.000 1.029 90 T CA 1.236 63.247 62.100 -0.147 0.000 1.144 90 T CB 0.030 68.827 68.868 -0.119 0.000 0.870 90 T HN 0.424 nan 8.240 nan 0.000 0.446 91 K N 0.522 120.858 120.400 -0.106 0.000 2.128 91 K HA 0.200 4.523 4.320 0.004 0.000 0.202 91 K C 1.954 178.492 176.600 -0.102 0.000 1.050 91 K CA 0.612 56.842 56.287 -0.095 0.000 0.966 91 K CB 0.046 32.491 32.500 -0.092 0.000 0.759 91 K HN 0.237 nan 8.250 nan 0.000 0.454 92 L N -0.097 121.055 121.223 -0.118 0.000 2.354 92 L HA 0.171 4.513 4.340 0.004 0.000 0.212 92 L C 0.274 177.110 176.870 -0.056 0.000 1.091 92 L CA 0.018 54.784 54.840 -0.123 0.000 0.828 92 L CB 0.052 41.989 42.059 -0.204 0.000 0.973 92 L HN 0.090 nan 8.230 nan 0.000 0.461 93 R N 0.003 120.483 120.500 -0.033 0.000 3.264 93 R HA -0.127 4.215 4.340 0.004 0.000 0.251 93 R C -0.815 175.544 176.300 0.098 0.000 0.971 93 R CA -0.009 56.110 56.100 0.033 0.000 0.658 93 R CB -2.101 28.217 30.300 0.029 0.000 1.095 93 R HN 0.029 nan 8.270 nan 0.000 0.443 94 V N 1.216 121.138 119.914 0.014 0.000 2.432 94 V HA 0.050 4.173 4.120 0.004 0.000 0.271 94 V C 0.831 176.855 176.094 -0.117 0.000 1.046 94 V CA -0.453 61.651 62.300 -0.327 0.000 0.945 94 V CB 1.393 32.951 31.823 -0.443 0.000 0.992 94 V HN 0.226 nan 8.190 nan 0.000 0.471 95 D N 8.667 129.011 120.400 -0.092 0.000 2.451 95 D HA 0.022 4.665 4.640 0.004 0.000 0.254 95 D C -1.175 174.822 176.300 -0.503 0.000 1.204 95 D CA -1.536 52.382 54.000 -0.137 0.000 0.896 95 D CB 1.583 42.384 40.800 0.001 0.000 1.136 95 D HN 0.280 nan 8.370 nan 0.000 0.499 96 P HA -0.133 nan 4.420 nan 0.000 0.228 96 P C 1.152 178.000 177.300 -0.753 0.000 1.151 96 P CA 0.935 63.358 63.100 -1.128 0.000 0.770 96 P CB -0.246 30.905 31.700 -0.915 0.000 0.786 97 T N -3.326 110.973 114.554 -0.425 0.000 2.897 97 T HA -0.130 4.222 4.350 0.004 0.000 0.271 97 T C 1.636 176.195 174.700 -0.235 0.000 1.084 97 T CA 1.022 62.976 62.100 -0.244 0.000 1.123 97 T CB -1.024 67.761 68.868 -0.138 0.000 0.865 97 T HN 0.105 nan 8.240 nan 0.000 0.496 98 N N 0.595 119.085 118.700 -0.350 0.000 2.396 98 N HA 0.016 4.758 4.740 0.004 0.000 0.180 98 N C 1.198 176.639 175.510 -0.115 0.000 1.028 98 N CA 0.765 53.685 53.050 -0.217 0.000 0.893 98 N CB -0.328 38.040 38.487 -0.199 0.000 0.967 98 N HN 0.393 nan 8.380 nan 0.000 0.440 99 F N 1.898 121.786 119.950 -0.102 0.000 2.126 99 F HA -0.082 4.447 4.527 0.004 0.000 0.299 99 F C 2.294 178.042 175.800 -0.087 0.000 1.096 99 F CA 0.811 58.744 58.000 -0.112 0.000 1.255 99 F CB -0.638 38.261 39.000 -0.169 0.000 0.997 99 F HN -0.065 nan 8.300 nan 0.000 0.479 100 K N 0.236 120.683 120.400 0.078 0.000 2.147 100 K HA -0.099 4.224 4.320 0.004 0.000 0.205 100 K C 2.059 178.659 176.600 -0.001 0.000 1.049 100 K CA 1.059 57.365 56.287 0.030 0.000 0.936 100 K CB -0.292 32.208 32.500 0.001 0.000 0.722 100 K HN 0.240 nan 8.250 nan 0.000 0.446 101 I N 0.464 121.001 120.570 -0.055 0.000 2.179 101 I HA -0.269 3.904 4.170 0.004 0.000 0.242 101 I C 2.164 178.241 176.117 -0.066 0.000 1.088 101 I CA 0.695 61.895 61.300 -0.167 0.000 1.357 101 I CB -0.240 37.633 38.000 -0.212 0.000 1.051 101 I HN 0.127 nan 8.210 nan 0.000 0.409 102 L N 1.389 122.628 121.223 0.027 0.000 2.042 102 L HA -0.164 4.179 4.340 0.004 0.000 0.210 102 L C 2.597 179.495 176.870 0.047 0.000 1.076 102 L CA 2.135 57.014 54.840 0.064 0.000 0.749 102 L CB -0.934 41.195 42.059 0.116 0.000 0.893 102 L HN 0.202 nan 8.230 nan 0.000 0.432 103 A N -1.353 121.497 122.820 0.050 0.000 1.908 103 A HA -0.324 3.999 4.320 0.004 0.000 0.218 103 A C 2.289 179.918 177.584 0.075 0.000 1.181 103 A CA 1.900 53.968 52.037 0.053 0.000 0.627 103 A CB -1.055 17.972 19.000 0.045 0.000 0.818 103 A HN 0.734 nan 8.150 nan 0.000 0.445 104 H N 0.617 119.683 119.070 -0.007 0.000 2.293 104 H HA -0.099 4.460 4.556 0.004 0.000 0.300 104 H C 1.970 177.307 175.328 0.015 0.000 1.082 104 H CA 2.156 58.206 56.048 0.004 0.000 1.308 104 H CB -0.252 29.469 29.762 -0.068 0.000 1.375 104 H HN 0.446 nan 8.280 nan 0.000 0.495 105 N N 0.154 118.765 118.700 -0.148 0.000 2.223 105 N HA -0.139 4.603 4.740 0.004 0.000 0.185 105 N C 1.991 177.431 175.510 -0.115 0.000 1.016 105 N CA 1.176 54.144 53.050 -0.137 0.000 0.863 105 N CB -0.239 38.267 38.487 0.032 0.000 0.983 105 N HN 0.329 nan 8.380 nan 0.000 0.429 106 L N 1.631 122.816 121.223 -0.064 0.000 2.056 106 L HA 0.008 4.350 4.340 0.004 0.000 0.207 106 L C 2.035 178.829 176.870 -0.127 0.000 1.078 106 L CA 1.151 55.959 54.840 -0.054 0.000 0.749 106 L CB -0.556 41.521 42.059 0.030 0.000 0.901 106 L HN 0.059 nan 8.230 nan 0.000 0.433 107 I N -1.611 118.882 120.570 -0.127 0.000 2.226 107 I HA -0.288 3.884 4.170 0.004 0.000 0.245 107 I C 2.319 178.220 176.117 -0.359 0.000 1.100 107 I CA 1.175 62.345 61.300 -0.216 0.000 1.374 107 I CB -0.309 37.668 38.000 -0.039 0.000 1.057 107 I HN 0.078 nan 8.210 nan 0.000 0.413 108 V N 0.293 120.026 119.914 -0.301 0.000 2.287 108 V HA -0.261 3.861 4.120 0.004 0.000 0.248 108 V C 2.399 178.378 176.094 -0.192 0.000 1.053 108 V CA 1.670 63.826 62.300 -0.241 0.000 1.027 108 V CB -0.503 31.180 31.823 -0.234 0.000 0.646 108 V HN 0.244 nan 8.190 nan 0.000 0.447 109 V N -0.250 119.572 119.914 -0.152 0.000 2.358 109 V HA -0.232 3.891 4.120 0.004 0.000 0.246 109 V C 2.185 178.239 176.094 -0.067 0.000 1.047 109 V CA 2.113 64.383 62.300 -0.049 0.000 1.035 109 V CB -0.458 31.342 31.823 -0.038 0.000 0.658 109 V HN 0.438 nan 8.190 nan 0.000 0.452 110 I N 0.559 120.982 120.570 -0.244 0.000 2.163 110 I HA -0.282 3.890 4.170 0.004 0.000 0.243 110 I C 2.684 178.580 176.117 -0.369 0.000 1.085 110 I CA 1.624 62.741 61.300 -0.304 0.000 1.347 110 I CB -0.646 37.025 38.000 -0.549 0.000 1.044 110 I HN 0.293 nan 8.210 nan 0.000 0.408 111 A N 0.744 123.194 122.820 -0.617 0.000 1.883 111 A HA -0.212 4.110 4.320 0.004 0.000 0.217 111 A C 2.548 180.060 177.584 -0.120 0.000 1.186 111 A CA 2.080 53.931 52.037 -0.312 0.000 0.624 111 A CB -0.933 17.976 19.000 -0.151 0.000 0.822 111 A HN 0.451 nan 8.150 nan 0.000 0.444 112 A N -1.769 120.960 122.820 -0.152 0.000 1.902 112 A HA -0.063 4.259 4.320 0.004 0.000 0.217 112 A C 2.093 179.464 177.584 -0.354 0.000 1.181 112 A CA 1.596 53.511 52.037 -0.202 0.000 0.623 112 A CB -0.712 18.168 19.000 -0.200 0.000 0.818 112 A HN 0.592 nan 8.150 nan 0.000 0.443 113 Y N -2.133 117.929 120.300 -0.397 0.000 2.337 113 Y HA 0.105 4.657 4.550 0.004 0.000 0.293 113 Y C 0.319 175.640 175.900 -0.965 0.000 1.123 113 Y CA 0.935 58.581 58.100 -0.758 0.000 1.201 113 Y CB 0.109 37.934 38.460 -1.057 0.000 1.011 113 Y HN 0.274 nan 8.280 nan 0.000 0.545 114 F N -0.011 119.952 119.950 0.022 0.000 2.564 114 F HA 0.325 4.854 4.527 0.004 0.000 0.329 114 F C -1.894 173.944 175.800 0.064 0.000 1.458 114 F CA -2.048 55.969 58.000 0.029 0.000 1.117 114 F CB 0.710 39.723 39.000 0.021 0.000 1.383 114 F HN -0.142 nan 8.300 nan 0.000 0.571 115 P HA -0.222 nan 4.420 nan 0.000 0.216 115 P C 1.631 179.030 177.300 0.165 0.000 1.153 115 P CA 1.743 64.924 63.100 0.135 0.000 0.848 115 P CB 0.337 32.066 31.700 0.049 0.000 0.787 116 A N 0.349 123.252 122.820 0.138 0.000 1.902 116 A HA -0.191 4.131 4.320 0.004 0.000 0.217 116 A C 2.101 179.765 177.584 0.133 0.000 1.181 116 A CA 1.848 53.954 52.037 0.115 0.000 0.623 116 A CB -1.149 17.905 19.000 0.091 0.000 0.818 116 A HN 0.155 nan 8.150 nan 0.000 0.443 117 E N -1.531 118.779 120.200 0.182 0.000 2.230 117 E HA 0.067 4.420 4.350 0.004 0.000 0.192 117 E C 0.350 177.071 176.600 0.202 0.000 0.987 117 E CA 0.144 56.638 56.400 0.156 0.000 0.841 117 E CB -0.106 29.670 29.700 0.126 0.000 0.783 117 E HN 0.510 nan 8.360 nan 0.000 0.481 118 F N 2.862 122.868 119.950 0.094 0.000 2.666 118 F HA 0.087 4.615 4.527 0.003 0.000 0.362 118 F C 0.377 176.237 175.800 0.101 0.000 1.190 118 F CA -0.523 57.533 58.000 0.093 0.000 1.328 118 F CB -0.855 38.199 39.000 0.089 0.000 1.682 118 F HN -0.185 nan 8.300 nan 0.000 0.623 119 T N 0.470 114.978 114.554 -0.076 0.000 2.802 119 T HA 0.144 4.496 4.350 0.004 0.000 0.305 119 T C -1.465 173.116 174.700 -0.198 0.000 1.053 119 T CA -1.340 60.707 62.100 -0.088 0.000 1.058 119 T CB 0.987 69.832 68.868 -0.039 0.000 0.988 119 T HN 0.115 nan 8.240 nan 0.000 0.539 120 P HA -0.130 nan 4.420 nan 0.000 0.216 120 P C 1.449 178.670 177.300 -0.132 0.000 1.153 120 P CA 1.337 64.370 63.100 -0.111 0.000 0.858 120 P CB 0.005 31.666 31.700 -0.065 0.000 0.789 121 E N -0.925 119.219 120.200 -0.094 0.000 2.077 121 E HA -0.139 4.213 4.350 0.004 0.000 0.193 121 E C 1.876 178.435 176.600 -0.069 0.000 0.989 121 E CA 0.900 57.259 56.400 -0.068 0.000 0.800 121 E CB -0.590 29.086 29.700 -0.040 0.000 0.746 121 E HN 0.192 nan 8.360 nan 0.000 0.452 122 I N 1.249 121.754 120.570 -0.109 0.000 2.252 122 I HA -0.246 3.927 4.170 0.004 0.000 0.245 122 I C 2.476 178.513 176.117 -0.133 0.000 1.102 122 I CA 1.582 62.827 61.300 -0.090 0.000 1.385 122 I CB -1.445 36.509 38.000 -0.077 0.000 1.064 122 I HN 0.253 nan 8.210 nan 0.000 0.414 123 H N 0.582 119.287 119.070 -0.608 0.000 2.319 123 H HA -0.224 4.333 4.556 0.003 0.000 0.299 123 H C 2.320 177.597 175.328 -0.084 0.000 1.092 123 H CA 1.600 57.280 56.048 -0.612 0.000 1.302 123 H CB 0.163 29.479 29.762 -0.744 0.000 1.373 123 H HN 0.165 nan 8.280 nan 0.000 0.497 124 L N 0.655 121.862 121.223 -0.026 0.000 1.989 124 L HA -0.177 4.166 4.340 0.004 0.000 0.211 124 L C 2.375 179.299 176.870 0.090 0.000 1.071 124 L CA 2.069 56.899 54.840 -0.016 0.000 0.749 124 L CB -1.024 41.001 42.059 -0.057 0.000 0.890 124 L HN 0.188 nan 8.230 nan 0.000 0.431 125 S N -0.803 114.949 115.700 0.087 0.000 2.359 125 S HA -0.174 4.299 4.470 0.004 0.000 0.224 125 S C 1.973 176.707 174.600 0.223 0.000 1.035 125 S CA 1.527 59.800 58.200 0.121 0.000 1.018 125 S CB -0.602 62.645 63.200 0.078 0.000 0.876 125 S HN 0.379 nan 8.310 nan 0.000 0.448 126 V N 2.033 122.134 119.914 0.312 0.000 2.407 126 V HA -0.190 3.932 4.120 0.004 0.000 0.248 126 V C 2.252 178.605 176.094 0.431 0.000 1.055 126 V CA 2.063 64.651 62.300 0.480 0.000 1.049 126 V CB -0.725 31.481 31.823 0.638 0.000 0.662 126 V HN 0.437 nan 8.190 nan 0.000 0.455 127 D N 0.041 120.664 120.400 0.372 0.000 2.117 127 D HA -0.165 4.477 4.640 0.004 0.000 0.198 127 D C 2.219 178.637 176.300 0.195 0.000 0.982 127 D CA 1.343 55.516 54.000 0.289 0.000 0.828 127 D CB -0.084 40.887 40.800 0.284 0.000 0.967 127 D HN 0.342 nan 8.370 nan 0.000 0.464 128 K N -0.787 119.726 120.400 0.187 0.000 2.032 128 K HA -0.144 4.179 4.320 0.004 0.000 0.209 128 K C 2.072 178.780 176.600 0.180 0.000 1.048 128 K CA 1.104 57.481 56.287 0.150 0.000 0.927 128 K CB -0.412 32.164 32.500 0.126 0.000 0.712 128 K HN 0.178 nan 8.250 nan 0.000 0.441 129 F N 2.023 122.007 119.950 0.057 0.000 2.065 129 F HA -0.208 4.322 4.527 0.004 0.000 0.298 129 F C 1.718 177.525 175.800 0.012 0.000 1.112 129 F CA 1.523 59.531 58.000 0.013 0.000 1.212 129 F CB -0.544 38.445 39.000 -0.019 0.000 0.975 129 F HN -0.095 nan 8.300 nan 0.000 0.476 130 L N -0.110 120.990 121.223 -0.206 0.000 2.141 130 L HA -0.181 4.161 4.340 0.004 0.000 0.209 130 L C 2.560 179.315 176.870 -0.193 0.000 1.094 130 L CA 0.739 55.363 54.840 -0.359 0.000 0.763 130 L CB -0.750 41.241 42.059 -0.113 0.000 0.908 130 L HN 0.193 nan 8.230 nan 0.000 0.437 131 Q N -0.126 119.641 119.800 -0.055 0.000 2.119 131 Q HA -0.188 4.154 4.340 0.004 0.000 0.201 131 Q C 2.167 178.140 176.000 -0.044 0.000 0.972 131 Q CA 1.312 57.103 55.803 -0.020 0.000 0.847 131 Q CB -0.258 28.503 28.738 0.038 0.000 0.903 131 Q HN 0.566 nan 8.270 nan 0.000 0.433 132 Q N 0.244 120.025 119.800 -0.033 0.000 2.050 132 Q HA -0.093 4.249 4.340 0.004 0.000 0.202 132 Q C 2.250 178.129 176.000 -0.202 0.000 0.980 132 Q CA 0.806 56.603 55.803 -0.010 0.000 0.840 132 Q CB -0.214 28.581 28.738 0.095 0.000 0.898 132 Q HN 0.338 nan 8.270 nan 0.000 0.424 133 L N 0.319 121.362 121.223 -0.300 0.000 2.042 133 L HA -0.224 4.118 4.340 0.004 0.000 0.210 133 L C 2.313 178.935 176.870 -0.414 0.000 1.076 133 L CA 1.389 55.987 54.840 -0.402 0.000 0.749 133 L CB -0.382 41.334 42.059 -0.571 0.000 0.893 133 L HN 0.176 nan 8.230 nan 0.000 0.432 134 A N -0.055 122.577 122.820 -0.313 0.000 1.883 134 A HA -0.224 4.099 4.320 0.004 0.000 0.217 134 A C 2.159 179.614 177.584 -0.215 0.000 1.186 134 A CA 1.803 53.695 52.037 -0.242 0.000 0.624 134 A CB -0.867 18.110 19.000 -0.039 0.000 0.822 134 A HN 0.502 nan 8.150 nan 0.000 0.444 135 L N -0.962 120.150 121.223 -0.184 0.000 2.083 135 L HA -0.217 4.125 4.340 0.004 0.000 0.209 135 L C 3.044 179.632 176.870 -0.469 0.000 1.083 135 L CA 1.072 55.826 54.840 -0.143 0.000 0.752 135 L CB -0.510 41.603 42.059 0.091 0.000 0.899 135 L HN 0.478 nan 8.230 nan 0.000 0.433 136 A N -0.551 121.735 122.820 -0.889 0.000 1.968 136 A HA -0.145 4.177 4.320 0.004 0.000 0.217 136 A C 2.106 179.377 177.584 -0.522 0.000 1.169 136 A CA 0.969 52.315 52.037 -1.151 0.000 0.638 136 A CB -0.433 17.930 19.000 -1.062 0.000 0.812 136 A HN 0.271 nan 8.150 nan 0.000 0.446 137 L N -0.644 120.278 121.223 -0.500 0.000 2.275 137 L HA 0.036 4.378 4.340 0.004 0.000 0.215 137 L C 2.502 179.308 176.870 -0.107 0.000 1.119 137 L CA 1.584 56.121 54.840 -0.504 0.000 0.790 137 L CB -0.595 40.750 42.059 -1.191 0.000 0.919 137 L HN 0.372 nan 8.230 nan 0.000 0.443 138 A N -1.698 121.097 122.820 -0.042 0.000 2.178 138 A HA -0.041 4.281 4.320 0.004 0.000 0.211 138 A C 2.096 179.814 177.584 0.224 0.000 1.157 138 A CA 0.739 52.834 52.037 0.097 0.000 0.780 138 A CB -0.241 18.759 19.000 0.000 0.000 0.828 138 A HN 0.371 nan 8.150 nan 0.000 0.476 139 E N 1.042 121.334 120.200 0.154 0.000 2.085 139 E HA -0.161 4.191 4.350 0.004 0.000 0.194 139 E C 1.230 177.964 176.600 0.223 0.000 0.994 139 E CA 1.378 57.916 56.400 0.230 0.000 0.801 139 E CB -0.027 29.850 29.700 0.295 0.000 0.743 139 E HN 0.297 nan 8.360 nan 0.000 0.453 140 K N 0.005 120.533 120.400 0.214 0.000 2.469 140 K HA 0.061 4.384 4.320 0.004 0.000 0.201 140 K C -0.536 176.123 176.600 0.098 0.000 1.028 140 K CA -0.125 56.236 56.287 0.124 0.000 1.170 140 K CB -0.061 32.465 32.500 0.043 0.000 0.874 140 K HN 0.241 nan 8.250 nan 0.000 0.507 141 Y N 1.553 121.889 120.300 0.061 0.000 2.309 141 Y HA 0.089 4.642 4.550 0.005 0.000 0.327 141 Y C 0.843 176.768 175.900 0.042 0.000 1.172 141 Y CA 0.042 58.174 58.100 0.054 0.000 1.280 141 Y CB 0.658 39.156 38.460 0.063 0.000 1.234 141 Y HN 0.071 nan 8.280 nan 0.000 0.512 142 R N 0.000 120.589 120.500 0.148 0.000 2.786 142 R HA 0.000 4.342 4.340 0.004 0.000 0.208 142 R CA 0.000 56.161 56.100 0.102 0.000 0.921 142 R CB 0.000 30.372 30.300 0.120 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535