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 2qbd_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 M N 2.412 122.006 119.600 -0.009 0.000 2.513 2 M HA 0.267 4.747 4.480 0.000 0.000 0.341 2 M C 0.782 177.075 176.300 -0.012 0.000 1.689 2 M CA 0.597 55.891 55.300 -0.011 0.000 1.202 2 M CB -0.737 31.857 32.600 -0.010 0.000 1.996 2 M HN 0.738 nan 8.290 nan 0.000 0.458 3 Q N 1.335 121.126 119.800 -0.014 0.000 2.189 3 Q HA 0.190 4.530 4.340 0.000 0.000 0.223 3 Q C -0.482 175.506 176.000 -0.019 0.000 0.828 3 Q CA 0.022 55.816 55.803 -0.014 0.000 0.967 3 Q CB 1.067 29.797 28.738 -0.014 0.000 1.139 3 Q HN 0.646 nan 8.270 nan 0.000 0.497 4 D N 0.605 120.991 120.400 -0.023 0.000 2.337 4 D HA 0.103 4.743 4.640 0.000 0.000 0.238 4 D C -2.040 174.241 176.300 -0.031 0.000 1.331 4 D CA -1.608 52.374 54.000 -0.030 0.000 0.967 4 D CB 1.453 42.230 40.800 -0.037 0.000 1.382 4 D HN -0.160 nan 8.370 nan 0.000 0.549 5 P HA -0.086 nan 4.420 nan 0.000 0.219 5 P C 1.718 178.996 177.300 -0.037 0.000 1.150 5 P CA 0.210 63.293 63.100 -0.028 0.000 0.814 5 P CB 0.680 32.366 31.700 -0.022 0.000 0.787 6 I N 0.875 121.419 120.570 -0.045 0.000 2.208 6 I HA -0.194 3.976 4.170 0.000 0.000 0.245 6 I C 2.594 178.673 176.117 -0.064 0.000 1.097 6 I CA 1.455 62.721 61.300 -0.058 0.000 1.363 6 I CB -1.892 36.068 38.000 -0.066 0.000 1.051 6 I HN -0.055 nan 8.210 nan 0.000 0.413 7 A N 0.572 123.355 122.820 -0.061 0.000 1.933 7 A HA -0.295 4.025 4.320 0.000 0.000 0.218 7 A C 2.143 179.695 177.584 -0.053 0.000 1.175 7 A CA 2.207 54.206 52.037 -0.063 0.000 0.628 7 A CB -0.940 18.026 19.000 -0.058 0.000 0.814 7 A HN 0.482 nan 8.150 nan 0.000 0.444 8 D N -1.064 119.310 120.400 -0.043 0.000 2.117 8 D HA -0.209 4.431 4.640 0.000 0.000 0.197 8 D C 1.948 178.226 176.300 -0.036 0.000 0.987 8 D CA 1.692 55.672 54.000 -0.034 0.000 0.829 8 D CB -0.166 40.619 40.800 -0.026 0.000 0.961 8 D HN 0.462 nan 8.370 nan 0.000 0.460 9 M N -0.176 119.398 119.600 -0.043 0.000 2.065 9 M HA -0.160 4.320 4.480 0.000 0.000 0.259 9 M C 1.886 178.152 176.300 -0.056 0.000 1.069 9 M CA 1.428 56.700 55.300 -0.048 0.000 1.110 9 M CB -0.098 32.468 32.600 -0.058 0.000 1.328 9 M HN 0.153 nan 8.290 nan 0.000 0.405 10 L N -0.304 120.878 121.223 -0.069 0.000 2.017 10 L HA -0.200 4.140 4.340 0.000 0.000 0.208 10 L C 2.679 179.510 176.870 -0.065 0.000 1.073 10 L CA 1.949 56.741 54.840 -0.080 0.000 0.745 10 L CB -1.614 40.389 42.059 -0.094 0.000 0.894 10 L HN 0.503 nan 8.230 nan 0.000 0.432 11 T N -2.288 112.234 114.554 -0.053 0.000 2.746 11 T HA -0.219 4.131 4.350 0.000 0.000 0.267 11 T C 1.988 176.670 174.700 -0.029 0.000 1.039 11 T CA 0.994 63.070 62.100 -0.040 0.000 1.142 11 T CB -0.381 68.467 68.868 -0.033 0.000 0.866 11 T HN 0.248 nan 8.240 nan 0.000 0.444 12 R N 0.721 121.205 120.500 -0.026 0.000 2.105 12 R HA 0.031 4.371 4.340 0.000 0.000 0.239 12 R C 2.517 178.810 176.300 -0.012 0.000 1.135 12 R CA 1.778 57.869 56.100 -0.014 0.000 0.967 12 R CB -0.633 29.660 30.300 -0.012 0.000 0.861 12 R HN 0.507 nan 8.270 nan 0.000 0.442 13 I N -0.166 120.387 120.570 -0.028 0.000 2.233 13 I HA -0.217 3.953 4.170 0.000 0.000 0.243 13 I C 2.696 178.792 176.117 -0.035 0.000 1.093 13 I CA 1.028 62.308 61.300 -0.033 0.000 1.380 13 I CB -0.352 37.613 38.000 -0.058 0.000 1.067 13 I HN 0.119 nan 8.210 nan 0.000 0.413 14 R N 1.617 122.091 120.500 -0.042 0.000 2.083 14 R HA -0.176 4.164 4.340 0.000 0.000 0.237 14 R C 1.990 178.284 176.300 -0.010 0.000 1.137 14 R CA 1.989 58.068 56.100 -0.035 0.000 0.951 14 R CB -0.270 30.006 30.300 -0.040 0.000 0.851 14 R HN 0.340 nan 8.270 nan 0.000 0.434 15 N N -0.172 118.526 118.700 -0.004 0.000 2.331 15 N HA -0.071 4.669 4.740 0.000 0.000 0.180 15 N C 1.645 177.172 175.510 0.029 0.000 1.019 15 N CA 1.307 54.364 53.050 0.011 0.000 0.881 15 N CB -0.262 38.229 38.487 0.006 0.000 0.972 15 N HN 0.466 nan 8.380 nan 0.000 0.435 16 G N 1.384 110.201 108.800 0.029 0.000 2.404 16 G HA2 -0.208 3.752 3.960 0.000 0.000 0.214 16 G HA3 -0.208 3.752 3.960 0.000 0.000 0.214 16 G C 1.414 176.376 174.900 0.103 0.000 1.189 16 G CA 0.288 45.424 45.100 0.059 0.000 0.789 16 G HN 0.237 nan 8.290 nan 0.000 0.533 17 Q N 0.418 120.256 119.800 0.063 0.000 2.181 17 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 17 Q C 2.917 179.017 176.000 0.167 0.000 0.980 17 Q CA 1.330 57.178 55.803 0.074 0.000 0.862 17 Q CB -0.332 28.358 28.738 -0.081 0.000 0.905 17 Q HN 0.486 nan 8.270 nan 0.000 0.429 18 A N 0.884 123.762 122.820 0.096 0.000 1.930 18 A HA 0.021 4.341 4.320 0.000 0.000 0.217 18 A C 2.096 179.736 177.584 0.093 0.000 1.175 18 A CA 1.459 53.547 52.037 0.085 0.000 0.627 18 A CB -0.295 18.734 19.000 0.048 0.000 0.815 18 A HN 0.331 nan 8.150 nan 0.000 0.443 19 A N -1.155 121.719 122.820 0.090 0.000 2.278 19 A HA 0.316 4.636 4.320 0.000 0.000 0.212 19 A C 0.605 178.234 177.584 0.076 0.000 1.213 19 A CA 0.476 52.554 52.037 0.068 0.000 0.840 19 A CB -0.518 18.513 19.000 0.051 0.000 0.866 19 A HN 0.530 nan 8.150 nan 0.000 0.489 20 N N -0.304 118.485 118.700 0.149 0.000 2.735 20 N HA -0.129 4.611 4.740 0.000 0.000 0.248 20 N C -0.583 174.956 175.510 0.048 0.000 1.083 20 N CA 0.951 54.046 53.050 0.076 0.000 0.703 20 N CB -1.212 37.212 38.487 -0.105 0.000 1.005 20 N HN 0.495 nan 8.380 nan 0.000 0.550 21 K N 0.258 120.761 120.400 0.173 0.000 2.350 21 K HA 0.327 4.647 4.320 0.000 0.000 0.279 21 K C 1.396 178.099 176.600 0.172 0.000 1.027 21 K CA 0.587 56.948 56.287 0.124 0.000 0.969 21 K CB 0.668 33.232 32.500 0.108 0.000 0.954 21 K HN 0.274 nan 8.250 nan 0.000 0.474 22 A N 3.155 126.031 122.820 0.093 0.000 1.892 22 A HA -0.151 4.169 4.320 0.000 0.000 0.218 22 A C 1.037 178.712 177.584 0.153 0.000 1.188 22 A CA 2.396 54.496 52.037 0.106 0.000 0.631 22 A CB -0.113 18.919 19.000 0.054 0.000 0.822 22 A HN 0.815 nan 8.150 nan 0.000 0.447 23 A N -3.249 119.641 122.820 0.116 0.000 4.208 23 A HA 0.690 5.010 4.320 0.000 0.000 0.243 23 A C -0.826 176.807 177.584 0.080 0.000 0.946 23 A CA 0.309 52.407 52.037 0.103 0.000 0.652 23 A CB 0.506 19.556 19.000 0.084 0.000 1.617 23 A HN 1.549 nan 8.150 nan 0.000 0.824 24 V N 0.331 120.284 119.914 0.064 0.000 2.839 24 V HA 0.540 4.660 4.120 0.000 0.000 0.284 24 V C -1.231 174.889 176.094 0.043 0.000 1.397 24 V CA 0.269 62.597 62.300 0.047 0.000 0.938 24 V CB 1.468 33.314 31.823 0.037 0.000 1.112 24 V HN 1.265 nan 8.190 nan 0.000 0.443 25 T N 7.846 122.422 114.554 0.036 0.000 2.952 25 T HA 0.931 5.281 4.350 0.000 0.000 0.286 25 T C -0.202 174.512 174.700 0.023 0.000 1.024 25 T CA -0.363 61.757 62.100 0.034 0.000 1.029 25 T CB 1.587 70.474 68.868 0.032 0.000 1.094 25 T HN 1.343 nan 8.240 nan 0.000 0.515 26 M N -0.680 118.933 119.600 0.022 0.000 2.918 26 M HA 0.408 4.888 4.480 0.000 0.000 0.272 26 M C -3.280 173.029 176.300 0.015 0.000 1.082 26 M CA -1.996 53.312 55.300 0.013 0.000 0.799 26 M CB 1.742 34.345 32.600 0.005 0.000 1.659 26 M HN 0.210 nan 8.290 nan 0.000 0.533 27 P HA 0.074 nan 4.420 nan 0.000 0.268 27 P C 0.060 177.366 177.300 0.010 0.000 1.282 27 P CA 0.526 63.632 63.100 0.010 0.000 0.880 27 P CB 0.541 32.244 31.700 0.005 0.000 0.971 28 S N 3.642 119.353 115.700 0.018 0.000 2.592 28 S HA 0.366 4.837 4.470 0.000 0.000 0.256 28 S C 0.116 174.724 174.600 0.013 0.000 1.369 28 S CA 0.394 58.606 58.200 0.021 0.000 0.984 28 S CB -0.130 63.094 63.200 0.041 0.000 0.919 28 S HN 0.678 nan 8.310 nan 0.000 0.576 29 S N 0.697 116.404 115.700 0.011 0.000 2.606 29 S HA 0.269 4.739 4.470 0.000 0.000 0.290 29 S C 0.190 174.793 174.600 0.005 0.000 1.103 29 S CA -0.406 57.798 58.200 0.007 0.000 0.870 29 S CB 0.996 64.195 63.200 -0.001 0.000 1.077 29 S HN 0.955 nan 8.310 nan 0.000 0.448 30 K N 0.360 120.766 120.400 0.010 0.000 2.005 30 K HA -0.266 4.054 4.320 0.000 0.000 0.229 30 K C 1.829 178.427 176.600 -0.003 0.000 1.050 30 K CA 2.358 58.651 56.287 0.011 0.000 0.994 30 K CB -0.617 31.889 32.500 0.011 0.000 0.736 30 K HN 0.644 nan 8.250 nan 0.000 0.448 31 L N 1.784 123.001 121.223 -0.010 0.000 2.021 31 L HA -0.237 4.103 4.340 0.000 0.000 0.215 31 L C 2.268 179.111 176.870 -0.044 0.000 1.074 31 L CA 2.009 56.835 54.840 -0.023 0.000 0.760 31 L CB -0.594 41.452 42.059 -0.021 0.000 0.889 31 L HN 0.272 nan 8.230 nan 0.000 0.433 32 K N -1.149 119.224 120.400 -0.045 0.000 2.044 32 K HA -0.196 4.124 4.320 0.000 0.000 0.210 32 K C 1.933 178.464 176.600 -0.115 0.000 1.049 32 K CA 1.977 58.222 56.287 -0.070 0.000 0.927 32 K CB -0.535 31.936 32.500 -0.049 0.000 0.713 32 K HN 0.320 nan 8.250 nan 0.000 0.443 33 V N 1.314 121.175 119.914 -0.088 0.000 2.237 33 V HA -0.286 3.834 4.120 0.000 0.000 0.245 33 V C 2.419 178.408 176.094 -0.175 0.000 1.046 33 V CA 2.069 64.289 62.300 -0.134 0.000 1.007 33 V CB -0.876 30.966 31.823 0.030 0.000 0.638 33 V HN 0.403 nan 8.190 nan 0.000 0.445 34 A N -0.115 122.663 122.820 -0.071 0.000 1.940 34 A HA -0.273 4.047 4.320 0.000 0.000 0.221 34 A C 2.166 179.698 177.584 -0.088 0.000 1.190 34 A CA 2.485 54.493 52.037 -0.049 0.000 0.647 34 A CB -0.711 18.277 19.000 -0.019 0.000 0.821 34 A HN 0.567 nan 8.150 nan 0.000 0.457 35 I N -0.697 119.806 120.570 -0.112 0.000 2.252 35 I HA -0.225 3.945 4.170 0.000 0.000 0.245 35 I C 2.949 178.962 176.117 -0.173 0.000 1.102 35 I CA 0.897 62.128 61.300 -0.114 0.000 1.385 35 I CB -0.394 37.543 38.000 -0.105 0.000 1.064 35 I HN 0.364 nan 8.210 nan 0.000 0.414 36 A N 0.943 123.577 122.820 -0.310 0.000 1.933 36 A HA -0.263 4.057 4.320 0.000 0.000 0.218 36 A C 2.009 179.309 177.584 -0.474 0.000 1.175 36 A CA 2.307 54.044 52.037 -0.500 0.000 0.628 36 A CB -0.970 17.467 19.000 -0.939 0.000 0.814 36 A HN 0.435 nan 8.150 nan 0.000 0.444 37 N N -0.194 118.273 118.700 -0.388 0.000 2.036 37 N HA -0.162 4.578 4.740 0.000 0.000 0.195 37 N C 1.536 177.056 175.510 0.017 0.000 1.037 37 N CA 1.996 55.016 53.050 -0.050 0.000 0.855 37 N CB -0.332 38.186 38.487 0.053 0.000 1.033 37 N HN 0.223 nan 8.380 nan 0.000 0.423 38 V N 0.931 120.840 119.914 -0.007 0.000 2.392 38 V HA -0.231 3.889 4.120 0.000 0.000 0.249 38 V C 2.091 178.236 176.094 0.085 0.000 1.059 38 V CA 1.437 63.759 62.300 0.037 0.000 1.051 38 V CB -0.666 31.172 31.823 0.026 0.000 0.658 38 V HN 0.343 nan 8.190 nan 0.000 0.455 39 L N -0.344 120.916 121.223 0.061 0.000 2.141 39 L HA -0.182 4.158 4.340 0.000 0.000 0.209 39 L C 2.540 179.511 176.870 0.169 0.000 1.094 39 L CA 1.773 56.709 54.840 0.160 0.000 0.763 39 L CB -0.498 41.589 42.059 0.046 0.000 0.908 39 L HN 0.312 nan 8.230 nan 0.000 0.437 40 K N 0.217 120.687 120.400 0.118 0.000 2.007 40 K HA -0.122 4.198 4.320 0.000 0.000 0.206 40 K C 1.906 178.561 176.600 0.092 0.000 1.047 40 K CA 1.003 57.381 56.287 0.151 0.000 0.937 40 K CB 0.085 32.753 32.500 0.281 0.000 0.718 40 K HN 0.018 nan 8.250 nan 0.000 0.438 41 E N 0.755 121.006 120.200 0.085 0.000 2.510 41 E HA -0.128 4.222 4.350 0.000 0.000 0.202 41 E C 0.699 177.298 176.600 -0.000 0.000 1.072 41 E CA 0.669 57.095 56.400 0.045 0.000 0.883 41 E CB 0.192 29.922 29.700 0.050 0.000 0.818 41 E HN 0.352 nan 8.360 nan 0.000 0.548 42 E N -0.829 119.363 120.200 -0.012 0.000 2.526 42 E HA 0.156 4.506 4.350 0.000 0.000 0.208 42 E C 0.990 177.368 176.600 -0.369 0.000 0.997 42 E CA 0.320 56.635 56.400 -0.142 0.000 0.961 42 E CB 0.695 30.389 29.700 -0.010 0.000 1.030 42 E HN 0.235 nan 8.360 nan 0.000 0.483 43 G N 1.253 109.934 108.800 -0.199 0.000 2.160 43 G HA2 -0.307 3.653 3.960 0.000 0.000 0.251 43 G HA3 -0.307 3.653 3.960 0.000 0.000 0.251 43 G C 0.556 175.310 174.900 -0.244 0.000 1.008 43 G CA 0.494 45.469 45.100 -0.207 0.000 0.724 43 G HN 0.261 nan 8.290 nan 0.000 0.514 44 F N 0.164 120.105 119.950 -0.016 0.000 2.530 44 F HA 0.381 4.908 4.527 -0.000 0.000 0.292 44 F C 1.736 177.515 175.800 -0.034 0.000 1.109 44 F CA 0.738 58.717 58.000 -0.034 0.000 1.450 44 F CB 0.211 39.187 39.000 -0.040 0.000 1.114 44 F HN 0.458 nan 8.300 nan 0.000 0.560 45 I N -4.120 116.548 120.570 0.164 0.000 2.828 45 I HA 0.406 4.576 4.170 0.000 0.000 0.302 45 I C 0.776 176.960 176.117 0.112 0.000 1.101 45 I CA -0.832 60.537 61.300 0.116 0.000 1.031 45 I CB 1.968 40.040 38.000 0.119 0.000 1.231 45 I HN -0.234 nan 8.210 nan 0.000 0.427 46 E N 2.024 122.289 120.200 0.107 0.000 2.001 46 E HA -0.089 4.261 4.350 0.000 0.000 0.193 46 E C -0.305 176.362 176.600 0.111 0.000 0.994 46 E CA 1.754 58.214 56.400 0.100 0.000 0.815 46 E CB 0.064 29.823 29.700 0.098 0.000 0.770 46 E HN 0.843 nan 8.360 nan 0.000 0.453 47 D N -2.312 118.168 120.400 0.135 0.000 2.768 47 D HA 0.374 5.014 4.640 0.000 0.000 0.327 47 D C -1.752 174.691 176.300 0.238 0.000 1.302 47 D CA -0.681 53.397 54.000 0.130 0.000 0.897 47 D CB 1.216 42.022 40.800 0.011 0.000 1.420 47 D HN -0.033 nan 8.370 nan 0.000 0.494 48 F N -0.985 118.980 119.950 0.025 0.000 2.672 48 F HA 0.761 5.287 4.527 -0.000 0.000 0.311 48 F C -1.784 174.027 175.800 0.019 0.000 1.113 48 F CA -0.933 57.080 58.000 0.022 0.000 0.996 48 F CB 1.274 40.287 39.000 0.022 0.000 1.286 48 F HN 0.252 nan 8.300 nan 0.000 0.441 49 K N 2.201 122.649 120.400 0.079 0.000 2.525 49 K HA 0.642 4.962 4.320 0.000 0.000 0.254 49 K C -2.247 174.410 176.600 0.094 0.000 0.934 49 K CA -0.844 55.441 56.287 -0.004 0.000 0.802 49 K CB 2.319 34.790 32.500 -0.049 0.000 1.295 49 K HN 0.927 nan 8.250 nan 0.000 0.433 50 V N 4.436 124.404 119.914 0.090 0.000 2.304 50 V HA 0.395 4.515 4.120 0.000 0.000 0.269 50 V C 0.047 176.169 176.094 0.045 0.000 1.036 50 V CA -0.120 62.231 62.300 0.085 0.000 0.840 50 V CB 0.639 32.523 31.823 0.102 0.000 1.036 50 V HN 0.900 nan 8.190 nan 0.000 0.466 51 E N 4.626 124.848 120.200 0.037 0.000 3.655 51 E HA 0.609 4.959 4.350 0.000 0.000 0.280 51 E C 0.487 177.100 176.600 0.023 0.000 1.425 51 E CA 0.304 56.718 56.400 0.024 0.000 1.341 51 E CB 1.160 30.872 29.700 0.021 0.000 1.349 51 E HN 1.302 nan 8.360 nan 0.000 0.775 52 G N 0.696 109.507 108.800 0.017 0.000 2.757 52 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 52 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 52 G C -0.028 174.880 174.900 0.014 0.000 1.452 52 G CA 0.067 45.176 45.100 0.015 0.000 0.922 52 G HN 0.633 nan 8.290 nan 0.000 0.588 53 D N -0.633 119.774 120.400 0.012 0.000 2.725 53 D HA 0.052 4.692 4.640 0.000 0.000 0.269 53 D C 2.236 178.543 176.300 0.011 0.000 1.018 53 D CA 1.366 55.372 54.000 0.010 0.000 0.956 53 D CB 0.672 41.476 40.800 0.008 0.000 1.141 53 D HN 0.516 nan 8.370 nan 0.000 0.478 54 T N -0.618 113.942 114.554 0.010 0.000 3.044 54 T HA 0.146 4.496 4.350 0.000 0.000 0.260 54 T C -0.002 174.703 174.700 0.010 0.000 1.019 54 T CA -0.013 62.093 62.100 0.009 0.000 0.921 54 T CB 0.205 69.078 68.868 0.007 0.000 1.053 54 T HN -0.159 nan 8.240 nan 0.000 0.533 55 K N 3.468 123.875 120.400 0.011 0.000 2.701 55 K HA 0.306 4.626 4.320 0.000 0.000 0.212 55 K C -3.071 173.538 176.600 0.015 0.000 1.035 55 K CA -1.543 54.751 56.287 0.012 0.000 1.048 55 K CB 1.907 34.413 32.500 0.010 0.000 1.234 55 K HN 0.206 nan 8.250 nan 0.000 0.540 56 P HA 0.133 nan 4.420 nan 0.000 0.270 56 P C -0.711 176.605 177.300 0.026 0.000 1.242 56 P CA -0.090 63.024 63.100 0.024 0.000 0.768 56 P CB 0.818 32.534 31.700 0.027 0.000 0.820 57 E N 2.524 122.742 120.200 0.030 0.000 2.129 57 E HA 0.364 4.715 4.350 0.000 0.000 0.268 57 E C -0.733 175.896 176.600 0.048 0.000 0.900 57 E CA -0.719 55.700 56.400 0.032 0.000 0.755 57 E CB 1.026 30.742 29.700 0.028 0.000 1.117 57 E HN 0.403 nan 8.360 nan 0.000 0.410 58 L N 3.153 124.407 121.223 0.052 0.000 2.261 58 L HA 0.319 4.659 4.340 0.000 0.000 0.289 58 L C -0.226 176.694 176.870 0.083 0.000 1.059 58 L CA -0.227 54.662 54.840 0.082 0.000 0.816 58 L CB 0.561 42.662 42.059 0.069 0.000 1.191 58 L HN 0.462 nan 8.230 nan 0.000 0.431 59 E N 4.821 125.083 120.200 0.104 0.000 2.105 59 E HA 0.179 4.529 4.350 0.000 0.000 0.285 59 E C -1.216 175.466 176.600 0.137 0.000 1.055 59 E CA -0.680 55.777 56.400 0.095 0.000 0.843 59 E CB 1.214 30.959 29.700 0.074 0.000 1.067 59 E HN 0.455 nan 8.360 nan 0.000 0.398 60 L N 4.953 126.242 121.223 0.109 0.000 2.283 60 L HA 0.143 4.483 4.340 0.000 0.000 0.281 60 L C 0.026 176.959 176.870 0.106 0.000 1.033 60 L CA -0.268 54.645 54.840 0.121 0.000 0.848 60 L CB 1.071 43.167 42.059 0.062 0.000 1.226 60 L HN 0.384 nan 8.230 nan 0.000 0.429 61 T N 2.345 116.974 114.554 0.125 0.000 2.750 61 T HA 0.295 4.645 4.350 0.000 0.000 0.286 61 T C 0.524 175.289 174.700 0.109 0.000 0.911 61 T CA -0.712 61.456 62.100 0.113 0.000 1.130 61 T CB -0.093 68.838 68.868 0.106 0.000 0.873 61 T HN 0.208 nan 8.240 nan 0.000 0.536 62 L N 2.732 124.020 121.223 0.108 0.000 2.473 62 L HA 0.385 4.725 4.340 0.000 0.000 0.265 62 L C 0.630 177.532 176.870 0.053 0.000 1.243 62 L CA 0.665 55.532 54.840 0.044 0.000 0.822 62 L CB 0.182 42.268 42.059 0.045 0.000 1.101 62 L HN 0.777 nan 8.230 nan 0.000 0.507 63 K N 0.417 120.727 120.400 -0.149 0.000 2.464 63 K HA 0.520 4.840 4.320 0.000 0.000 0.253 63 K C -2.015 174.414 176.600 -0.284 0.000 0.933 63 K CA -0.628 55.637 56.287 -0.037 0.000 0.801 63 K CB 1.452 33.973 32.500 0.036 0.000 1.271 63 K HN 0.352 nan 8.250 nan 0.000 0.430 64 Y N 2.634 123.001 120.300 0.112 0.000 2.421 64 Y HA 0.292 4.842 4.550 0.000 0.000 0.339 64 Y C -0.045 175.958 175.900 0.171 0.000 0.996 64 Y CA -0.958 57.217 58.100 0.125 0.000 1.046 64 Y CB 1.211 39.717 38.460 0.078 0.000 1.226 64 Y HN 0.586 nan 8.280 nan 0.000 0.445 65 F N 1.252 121.293 119.950 0.152 0.000 2.381 65 F HA 0.207 4.734 4.527 0.000 0.000 0.244 65 F C 1.483 177.337 175.800 0.090 0.000 1.263 65 F CA 0.598 58.653 58.000 0.092 0.000 1.004 65 F CB -0.187 38.847 39.000 0.055 0.000 1.025 65 F HN 0.602 nan 8.300 nan 0.000 0.595 66 Q N -0.286 119.435 119.800 -0.131 0.000 1.944 66 Q HA 0.153 4.493 4.340 0.000 0.000 0.734 66 Q C 0.854 176.853 176.000 -0.001 0.000 0.975 66 Q CA 0.561 56.250 55.803 -0.189 0.000 0.728 66 Q CB -1.034 27.660 28.738 -0.074 0.000 3.333 66 Q HN 0.649 nan 8.270 nan 0.000 0.236 67 G N 0.601 109.422 108.800 0.035 0.000 3.574 67 G HA2 0.277 4.237 3.960 0.000 0.000 0.262 67 G HA3 0.277 4.237 3.960 0.000 0.000 0.262 67 G C -0.389 174.570 174.900 0.099 0.000 1.231 67 G CA 0.170 45.299 45.100 0.049 0.000 1.608 67 G HN 0.078 nan 8.290 nan 0.000 0.628 68 K N -0.892 119.604 120.400 0.160 0.000 2.711 68 K HA 0.615 4.935 4.320 0.000 0.000 0.294 68 K C -0.883 175.886 176.600 0.281 0.000 1.037 68 K CA -0.333 56.072 56.287 0.197 0.000 0.858 68 K CB 0.537 33.128 32.500 0.152 0.000 1.521 68 K HN 0.190 nan 8.250 nan 0.000 0.386 69 A N 1.110 124.069 122.820 0.231 0.000 2.286 69 A HA 0.457 4.777 4.320 0.000 0.000 0.286 69 A C 0.770 178.368 177.584 0.024 0.000 1.097 69 A CA -0.194 51.866 52.037 0.038 0.000 0.821 69 A CB 0.702 19.600 19.000 -0.170 0.000 1.076 69 A HN 0.448 nan 8.150 nan 0.000 0.490 70 V N 1.019 120.912 119.914 -0.034 0.000 2.270 70 V HA -0.130 3.990 4.120 0.000 0.000 0.245 70 V C 1.052 177.217 176.094 0.118 0.000 1.043 70 V CA 1.640 63.981 62.300 0.067 0.000 1.014 70 V CB -0.591 31.282 31.823 0.084 0.000 0.645 70 V HN 0.568 nan 8.190 nan 0.000 0.447 71 V N 3.280 123.224 119.914 0.050 0.000 2.364 71 V HA 0.079 4.199 4.120 0.000 0.000 0.252 71 V C 1.411 177.486 176.094 -0.031 0.000 1.075 71 V CA 0.255 62.546 62.300 -0.016 0.000 1.033 71 V CB 0.241 31.998 31.823 -0.110 0.000 1.116 71 V HN 0.692 nan 8.190 nan 0.000 0.488 72 E N 2.835 123.034 120.200 -0.002 0.000 2.415 72 E HA 0.046 4.396 4.350 0.000 0.000 0.197 72 E C 0.672 177.261 176.600 -0.018 0.000 1.007 72 E CA 0.516 56.918 56.400 0.003 0.000 0.890 72 E CB 0.803 30.520 29.700 0.029 0.000 0.891 72 E HN 0.597 nan 8.360 nan 0.000 0.496 73 S N 0.102 115.772 115.700 -0.049 0.000 2.649 73 S HA 0.585 5.055 4.470 0.000 0.000 0.274 73 S C -1.312 173.228 174.600 -0.100 0.000 1.176 73 S CA -0.855 57.313 58.200 -0.052 0.000 0.988 73 S CB 0.611 63.797 63.200 -0.022 0.000 1.071 73 S HN 0.287 nan 8.310 nan 0.000 0.478 74 I N 3.429 123.944 120.570 -0.093 0.000 2.590 74 I HA 0.494 4.664 4.170 0.000 0.000 0.283 74 I C -2.005 174.055 176.117 -0.095 0.000 1.154 74 I CA -0.101 61.127 61.300 -0.121 0.000 1.067 74 I CB 1.614 39.511 38.000 -0.172 0.000 1.243 74 I HN 0.682 nan 8.210 nan 0.000 0.451 75 Q N 4.879 124.623 119.800 -0.094 0.000 2.372 75 Q HA 0.540 4.880 4.340 0.000 0.000 0.273 75 Q C -0.759 175.133 176.000 -0.180 0.000 1.078 75 Q CA -0.734 55.003 55.803 -0.109 0.000 0.806 75 Q CB 2.166 30.858 28.738 -0.076 0.000 1.332 75 Q HN 0.580 nan 8.270 nan 0.000 0.435 76 R N 0.792 121.193 120.500 -0.166 0.000 2.734 76 R HA 0.276 4.616 4.340 0.000 0.000 0.266 76 R C -0.474 175.667 176.300 -0.265 0.000 1.044 76 R CA 0.499 56.480 56.100 -0.199 0.000 1.128 76 R CB 0.227 30.442 30.300 -0.143 0.000 1.010 76 R HN 0.589 nan 8.270 nan 0.000 0.461 77 V N 0.854 120.578 119.914 -0.317 0.000 3.449 77 V HA 0.128 4.248 4.120 0.000 0.000 0.208 77 V C 0.510 176.458 176.094 -0.244 0.000 1.269 77 V CA 0.787 62.873 62.300 -0.356 0.000 1.301 77 V CB 0.248 31.709 31.823 -0.604 0.000 1.306 77 V HN 0.775 nan 8.190 nan 0.000 0.531 78 S N 2.655 118.209 115.700 -0.244 0.000 3.864 78 S HA 0.141 4.611 4.470 0.000 0.000 0.202 78 S C 0.687 175.179 174.600 -0.181 0.000 1.402 78 S CA -0.426 57.635 58.200 -0.233 0.000 1.072 78 S CB -0.999 62.029 63.200 -0.286 0.000 1.383 78 S HN 0.482 nan 8.310 nan 0.000 0.458 79 R N 1.661 122.073 120.500 -0.146 0.000 2.707 79 R HA 0.416 4.756 4.340 0.000 0.000 0.270 79 R C -2.441 173.808 176.300 -0.085 0.000 1.083 79 R CA -1.364 54.672 56.100 -0.106 0.000 1.182 79 R CB -0.628 29.617 30.300 -0.091 0.000 1.084 79 R HN 0.166 nan 8.270 nan 0.000 0.528 80 P HA 0.003 nan 4.420 nan 0.000 0.274 80 P C 0.291 177.573 177.300 -0.030 0.000 1.260 80 P CA 0.534 63.611 63.100 -0.037 0.000 0.793 80 P CB 0.218 31.902 31.700 -0.027 0.000 1.048 81 G N -0.689 108.102 108.800 -0.014 0.000 2.200 81 G HA2 -0.210 3.750 3.960 0.000 0.000 0.267 81 G HA3 -0.210 3.750 3.960 0.000 0.000 0.267 81 G C 0.147 175.040 174.900 -0.012 0.000 0.993 81 G CA 0.448 45.542 45.100 -0.010 0.000 0.701 81 G HN 0.656 nan 8.290 nan 0.000 0.524 82 L N -0.520 120.691 121.223 -0.021 0.000 2.447 82 L HA 0.213 4.553 4.340 0.000 0.000 0.250 82 L C -0.188 176.643 176.870 -0.065 0.000 1.275 82 L CA -0.478 54.345 54.840 -0.029 0.000 0.860 82 L CB -0.325 41.713 42.059 -0.034 0.000 1.024 82 L HN 0.150 nan 8.230 nan 0.000 0.574 83 R N 1.581 122.044 120.500 -0.060 0.000 2.582 83 R HA 0.607 4.947 4.340 0.000 0.000 0.271 83 R C -0.276 175.843 176.300 -0.303 0.000 1.078 83 R CA -0.274 55.707 56.100 -0.198 0.000 1.127 83 R CB 1.427 31.657 30.300 -0.117 0.000 1.038 83 R HN 0.441 nan 8.270 nan 0.000 0.500 84 I N 2.699 122.937 120.570 -0.553 0.000 2.498 84 I HA 0.327 4.497 4.170 0.000 0.000 0.290 84 I C -1.073 174.660 176.117 -0.640 0.000 1.032 84 I CA -0.839 60.215 61.300 -0.410 0.000 1.073 84 I CB 1.477 39.351 38.000 -0.211 0.000 1.251 84 I HN 0.390 nan 8.210 nan 0.000 0.426 85 Y N 5.218 125.519 120.300 0.001 0.000 2.373 85 Y HA 0.536 5.086 4.550 0.000 0.000 0.336 85 Y C -0.179 175.728 175.900 0.011 0.000 0.979 85 Y CA -1.014 57.089 58.100 0.005 0.000 1.080 85 Y CB 1.623 40.084 38.460 0.001 0.000 1.190 85 Y HN 0.315 nan 8.280 nan 0.000 0.446 86 K N 2.001 122.485 120.400 0.139 0.000 2.313 86 K HA 0.637 4.957 4.320 0.000 0.000 0.235 86 K C -0.542 176.106 176.600 0.079 0.000 1.035 86 K CA -1.239 55.103 56.287 0.092 0.000 0.868 86 K CB 2.133 34.671 32.500 0.064 0.000 1.232 86 K HN 0.667 nan 8.250 nan 0.000 0.459 87 R N 0.749 121.282 120.500 0.055 0.000 2.596 87 R HA 0.190 4.530 4.340 0.000 0.000 0.267 87 R C 1.540 177.860 176.300 0.033 0.000 1.026 87 R CA -0.416 55.708 56.100 0.041 0.000 1.087 87 R CB 0.773 31.092 30.300 0.030 0.000 1.132 87 R HN 0.579 nan 8.270 nan 0.000 0.531 88 K N 0.474 120.890 120.400 0.027 0.000 2.113 88 K HA -0.214 4.107 4.320 0.000 0.000 0.208 88 K C 0.229 176.839 176.600 0.017 0.000 1.047 88 K CA 2.379 58.679 56.287 0.022 0.000 0.928 88 K CB -0.161 32.349 32.500 0.017 0.000 0.716 88 K HN 0.733 nan 8.250 nan 0.000 0.446 89 D N 0.208 120.617 120.400 0.015 0.000 2.319 89 D HA 0.004 4.644 4.640 0.000 0.000 0.230 89 D C 0.175 176.483 176.300 0.012 0.000 1.094 89 D CA 0.002 54.008 54.000 0.011 0.000 0.856 89 D CB 0.423 41.229 40.800 0.009 0.000 0.915 89 D HN 0.426 nan 8.370 nan 0.000 0.517 90 E N 0.077 120.288 120.200 0.018 0.000 3.029 90 E HA 0.196 4.546 4.350 0.000 0.000 0.196 90 E C -0.356 176.258 176.600 0.023 0.000 0.973 90 E CA -0.311 56.100 56.400 0.020 0.000 1.242 90 E CB 0.799 30.515 29.700 0.027 0.000 1.056 90 E HN 0.311 nan 8.360 nan 0.000 0.469 91 L N 3.599 124.834 121.223 0.019 0.000 2.367 91 L HA 0.300 4.640 4.340 0.000 0.000 0.275 91 L C -1.709 175.162 176.870 0.003 0.000 1.129 91 L CA -1.615 53.239 54.840 0.022 0.000 0.839 91 L CB 0.045 42.117 42.059 0.021 0.000 1.133 91 L HN -0.051 nan 8.230 nan 0.000 0.453 92 P HA 0.127 nan 4.420 nan 0.000 0.274 92 P C -1.113 176.119 177.300 -0.113 0.000 1.231 92 P CA -0.442 62.619 63.100 -0.065 0.000 0.790 92 P CB 1.104 32.766 31.700 -0.064 0.000 0.951 93 K N 1.546 121.854 120.400 -0.154 0.000 2.464 93 K HA 0.315 4.635 4.320 0.000 0.000 0.252 93 K C -0.695 175.783 176.600 -0.203 0.000 1.000 93 K CA -0.814 55.391 56.287 -0.137 0.000 0.951 93 K CB 1.387 33.837 32.500 -0.083 0.000 1.183 93 K HN 0.240 nan 8.250 nan 0.000 0.445 94 V N 4.635 124.410 119.914 -0.232 0.000 2.572 94 V HA 0.007 4.127 4.120 0.000 0.000 0.291 94 V C 1.119 177.144 176.094 -0.115 0.000 1.039 94 V CA 0.035 62.189 62.300 -0.243 0.000 1.055 94 V CB 0.631 32.340 31.823 -0.189 0.000 0.969 94 V HN 0.982 nan 8.190 nan 0.000 0.482 95 M N 4.567 124.106 119.600 -0.102 0.000 2.212 95 M HA -0.311 4.169 4.480 0.000 0.000 0.193 95 M C 0.909 177.183 176.300 -0.044 0.000 0.493 95 M CA 0.831 56.100 55.300 -0.052 0.000 0.427 95 M CB -1.051 31.537 32.600 -0.019 0.000 1.120 95 M HN 1.682 nan 8.290 nan 0.000 0.929 96 A N -1.403 121.383 122.820 -0.057 0.000 2.799 96 A HA -0.092 4.228 4.320 0.000 0.000 0.274 96 A C 2.040 179.602 177.584 -0.036 0.000 1.393 96 A CA 2.286 54.297 52.037 -0.044 0.000 0.909 96 A CB -2.266 16.715 19.000 -0.032 0.000 1.012 96 A HN 2.360 nan 8.150 nan 0.000 0.653 97 G N -3.021 105.756 108.800 -0.038 0.000 2.352 97 G HA2 -0.205 3.755 3.960 0.000 0.000 0.204 97 G HA3 -0.205 3.755 3.960 0.000 0.000 0.204 97 G C 0.826 175.719 174.900 -0.012 0.000 1.004 97 G CA 0.418 45.503 45.100 -0.025 0.000 0.648 97 G HN 1.090 nan 8.290 nan 0.000 0.491 98 L N 1.399 122.616 121.223 -0.010 0.000 2.362 98 L HA 0.318 4.658 4.340 0.000 0.000 0.219 98 L C 1.835 178.729 176.870 0.040 0.000 1.134 98 L CA 1.045 55.885 54.840 0.000 0.000 0.807 98 L CB -0.555 41.502 42.059 -0.004 0.000 0.927 98 L HN 0.451 nan 8.230 nan 0.000 0.447 99 G N 0.068 108.894 108.800 0.043 0.000 2.597 99 G HA2 0.676 4.636 3.960 0.000 0.000 0.317 99 G HA3 0.676 4.636 3.960 0.000 0.000 0.317 99 G C -0.785 174.170 174.900 0.091 0.000 1.230 99 G CA -0.560 44.601 45.100 0.101 0.000 0.996 99 G HN 0.091 nan 8.290 nan 0.000 0.490 100 I N -3.258 117.393 120.570 0.135 0.000 3.002 100 I HA 0.888 5.058 4.170 0.000 0.000 0.310 100 I C -0.384 175.786 176.117 0.089 0.000 1.087 100 I CA -1.561 59.806 61.300 0.113 0.000 1.017 100 I CB 2.702 40.822 38.000 0.200 0.000 1.226 100 I HN 0.634 nan 8.210 nan 0.000 0.443 101 A N 3.702 126.583 122.820 0.100 0.000 2.522 101 A HA 0.606 4.926 4.320 0.000 0.000 0.285 101 A C -0.638 177.013 177.584 0.111 0.000 1.198 101 A CA -0.554 51.593 52.037 0.185 0.000 0.742 101 A CB 0.764 19.899 19.000 0.225 0.000 1.176 101 A HN 0.551 nan 8.150 nan 0.000 0.444 102 V N 2.684 122.637 119.914 0.064 0.000 2.509 102 V HA 0.121 4.241 4.120 0.000 0.000 0.297 102 V C 0.204 176.308 176.094 0.017 0.000 1.014 102 V CA 0.553 62.866 62.300 0.022 0.000 1.127 102 V CB 0.522 32.333 31.823 -0.021 0.000 0.925 102 V HN 0.553 nan 8.190 nan 0.000 0.480 103 V N 4.474 124.402 119.914 0.022 0.000 2.588 103 V HA 0.347 4.467 4.120 0.000 0.000 0.304 103 V C 0.163 176.267 176.094 0.018 0.000 1.042 103 V CA -0.410 61.902 62.300 0.021 0.000 0.877 103 V CB 2.149 33.995 31.823 0.038 0.000 0.996 103 V HN 0.827 nan 8.190 nan 0.000 0.425 104 S N 3.999 119.709 115.700 0.016 0.000 2.473 104 S HA 0.407 4.877 4.470 0.000 0.000 0.312 104 S C 0.352 174.977 174.600 0.041 0.000 1.087 104 S CA -0.342 57.872 58.200 0.023 0.000 1.077 104 S CB -0.126 63.086 63.200 0.019 0.000 1.065 104 S HN 1.003 nan 8.310 nan 0.000 0.510 105 T N 1.672 116.247 114.554 0.035 0.000 2.912 105 T HA 0.361 4.711 4.350 0.000 0.000 0.280 105 T C 1.296 176.014 174.700 0.031 0.000 0.989 105 T CA -0.552 61.570 62.100 0.038 0.000 0.995 105 T CB 1.128 70.014 68.868 0.031 0.000 1.077 105 T HN 0.351 nan 8.240 nan 0.000 0.531 106 S N -0.357 115.359 115.700 0.027 0.000 2.500 106 S HA -0.049 4.421 4.470 0.000 0.000 0.239 106 S C 1.507 176.117 174.600 0.017 0.000 0.989 106 S CA 0.663 58.875 58.200 0.020 0.000 0.951 106 S CB -0.534 62.674 63.200 0.014 0.000 0.759 106 S HN 0.560 nan 8.310 nan 0.000 0.523 107 K N 0.522 120.933 120.400 0.018 0.000 2.367 107 K HA 0.341 4.661 4.320 0.000 0.000 0.194 107 K C 1.030 177.640 176.600 0.018 0.000 1.027 107 K CA 0.624 56.921 56.287 0.017 0.000 1.075 107 K CB 0.472 32.982 32.500 0.016 0.000 0.845 107 K HN 0.434 nan 8.250 nan 0.000 0.529 108 G N -0.111 108.701 108.800 0.019 0.000 2.347 108 G HA2 -0.128 3.832 3.960 0.000 0.000 0.341 108 G HA3 -0.128 3.832 3.960 0.000 0.000 0.341 108 G C -1.392 173.518 174.900 0.018 0.000 1.287 108 G CA -0.857 44.254 45.100 0.018 0.000 0.984 108 G HN -0.166 nan 8.290 nan 0.000 0.526 109 V N 1.943 121.865 119.914 0.013 0.000 2.372 109 V HA 0.564 4.684 4.120 0.000 0.000 0.261 109 V C 0.972 177.074 176.094 0.013 0.000 1.055 109 V CA 0.649 62.954 62.300 0.008 0.000 0.930 109 V CB 0.029 31.849 31.823 -0.005 0.000 1.031 109 V HN 0.881 nan 8.190 nan 0.000 0.479 110 M N 2.855 122.466 119.600 0.018 0.000 2.755 110 M HA 0.700 5.181 4.480 0.000 0.000 0.298 110 M C -0.038 176.280 176.300 0.029 0.000 1.251 110 M CA -0.636 54.678 55.300 0.024 0.000 0.817 110 M CB 2.183 34.798 32.600 0.024 0.000 1.760 110 M HN 0.423 nan 8.290 nan 0.000 0.473 111 T N -1.245 113.331 114.554 0.036 0.000 2.899 111 T HA 0.113 4.463 4.350 0.000 0.000 0.295 111 T C 0.964 175.688 174.700 0.039 0.000 1.033 111 T CA 0.194 62.322 62.100 0.046 0.000 1.084 111 T CB 0.540 69.440 68.868 0.054 0.000 0.979 111 T HN 0.844 nan 8.240 nan 0.000 0.532 112 D N 2.797 123.223 120.400 0.043 0.000 2.106 112 D HA -0.275 4.365 4.640 0.000 0.000 0.191 112 D C 1.844 178.158 176.300 0.023 0.000 0.997 112 D CA 1.096 55.117 54.000 0.034 0.000 0.834 112 D CB -0.388 40.431 40.800 0.032 0.000 0.956 112 D HN 0.636 nan 8.370 nan 0.000 0.448 113 R N 1.486 121.998 120.500 0.020 0.000 2.113 113 R HA -0.184 4.156 4.340 0.000 0.000 0.244 113 R C 2.421 178.729 176.300 0.013 0.000 1.142 113 R CA 1.948 58.056 56.100 0.013 0.000 0.953 113 R CB -0.600 29.707 30.300 0.011 0.000 0.860 113 R HN 0.309 nan 8.270 nan 0.000 0.438 114 A N 0.561 123.392 122.820 0.018 0.000 1.845 114 A HA -0.074 4.246 4.320 0.000 0.000 0.215 114 A C 2.423 180.017 177.584 0.017 0.000 1.195 114 A CA 1.889 53.936 52.037 0.016 0.000 0.616 114 A CB -0.944 18.067 19.000 0.020 0.000 0.832 114 A HN 0.527 nan 8.150 nan 0.000 0.443 115 A N -0.400 122.432 122.820 0.020 0.000 1.908 115 A HA -0.229 4.091 4.320 0.000 0.000 0.218 115 A C 2.260 179.855 177.584 0.018 0.000 1.181 115 A CA 1.931 53.980 52.037 0.021 0.000 0.627 115 A CB -0.584 18.431 19.000 0.026 0.000 0.818 115 A HN 0.554 nan 8.150 nan 0.000 0.445 116 R N -0.504 120.006 120.500 0.017 0.000 2.159 116 R HA -0.203 4.138 4.340 0.000 0.000 0.237 116 R C 2.083 178.389 176.300 0.010 0.000 1.131 116 R CA 1.935 58.043 56.100 0.013 0.000 0.982 116 R CB -0.193 30.113 30.300 0.010 0.000 0.868 116 R HN 0.744 nan 8.270 nan 0.000 0.453 117 Q N -1.100 118.706 119.800 0.010 0.000 2.297 117 Q HA 0.115 4.455 4.340 0.000 0.000 0.203 117 Q C 1.742 177.747 176.000 0.009 0.000 0.931 117 Q CA 0.783 56.590 55.803 0.008 0.000 0.885 117 Q CB 0.312 29.054 28.738 0.007 0.000 0.991 117 Q HN 0.327 nan 8.270 nan 0.000 0.498 118 A N 0.893 123.720 122.820 0.011 0.000 2.264 118 A HA 0.160 4.480 4.320 0.000 0.000 0.207 118 A C 1.379 178.969 177.584 0.011 0.000 1.196 118 A CA 0.766 52.810 52.037 0.011 0.000 0.778 118 A CB -1.013 17.995 19.000 0.013 0.000 0.779 118 A HN 0.445 nan 8.150 nan 0.000 0.483 119 G N -0.604 108.203 108.800 0.010 0.000 2.323 119 G HA2 -0.165 3.795 3.960 0.000 0.000 0.292 119 G HA3 -0.165 3.795 3.960 0.000 0.000 0.292 119 G C -0.067 174.840 174.900 0.012 0.000 1.040 119 G CA 0.770 45.876 45.100 0.010 0.000 0.942 119 G HN 1.755 nan 8.290 nan 0.000 0.506 120 L N -3.061 118.171 121.223 0.015 0.000 2.506 120 L HA 0.964 5.304 4.340 0.000 0.000 0.257 120 L C 0.245 177.130 176.870 0.024 0.000 0.964 120 L CA -0.615 54.236 54.840 0.018 0.000 0.836 120 L CB 1.546 43.615 42.059 0.018 0.000 1.384 120 L HN 0.406 nan 8.230 nan 0.000 0.410 121 G N -0.299 108.519 108.800 0.029 0.000 2.667 121 G HA2 0.884 4.844 3.960 0.000 0.000 0.310 121 G HA3 0.884 4.844 3.960 0.000 0.000 0.310 121 G C -0.576 174.356 174.900 0.053 0.000 1.259 121 G CA -0.451 44.673 45.100 0.041 0.000 1.019 121 G HN 1.220 nan 8.290 nan 0.000 0.496 122 G N -1.587 107.257 108.800 0.074 0.000 2.428 122 G HA2 0.422 4.382 3.960 0.000 0.000 0.304 122 G HA3 0.422 4.382 3.960 0.000 0.000 0.304 122 G C -1.416 173.564 174.900 0.134 0.000 1.303 122 G CA -0.651 44.511 45.100 0.103 0.000 0.825 122 G HN 0.628 nan 8.290 nan 0.000 0.484 123 E N 0.525 120.819 120.200 0.157 0.000 2.180 123 E HA 0.322 4.672 4.350 0.000 0.000 0.283 123 E C 0.563 177.136 176.600 -0.044 0.000 1.061 123 E CA -0.383 56.040 56.400 0.038 0.000 0.861 123 E CB 0.348 30.063 29.700 0.025 0.000 1.056 123 E HN 0.331 nan 8.360 nan 0.000 0.407 124 I N 4.416 124.938 120.570 -0.079 0.000 3.494 124 I HA -0.119 4.051 4.170 0.000 0.000 0.266 124 I C 1.402 177.446 176.117 -0.121 0.000 1.264 124 I CA 0.408 61.673 61.300 -0.058 0.000 1.230 124 I CB 0.298 38.276 38.000 -0.036 0.000 1.420 124 I HN 0.707 nan 8.210 nan 0.000 0.675 125 I N 0.114 120.604 120.570 -0.132 0.000 4.676 125 I HA 0.092 4.262 4.170 0.000 0.000 0.306 125 I C -0.156 175.823 176.117 -0.230 0.000 1.178 125 I CA 0.251 61.456 61.300 -0.157 0.000 1.335 125 I CB 1.105 39.044 38.000 -0.102 0.000 1.541 125 I HN 0.814 nan 8.210 nan 0.000 0.469 126 C N -1.321 117.823 119.300 -0.260 0.000 3.165 126 C HA 0.507 4.967 4.460 0.000 0.000 0.345 126 C C -2.074 172.777 174.990 -0.232 0.000 1.367 126 C CA -0.964 57.834 59.018 -0.365 0.000 1.205 126 C CB 0.828 28.436 27.740 -0.219 0.000 1.447 126 C HN 0.199 nan 8.230 nan 0.000 0.451 127 Y N 0.695 120.935 120.300 -0.099 0.000 2.376 127 Y HA 0.630 5.180 4.550 0.000 0.000 0.326 127 Y C -0.052 175.752 175.900 -0.159 0.000 0.970 127 Y CA -1.275 56.764 58.100 -0.102 0.000 1.248 127 Y CB 1.465 39.880 38.460 -0.074 0.000 1.117 127 Y HN 0.621 nan 8.280 nan 0.000 0.476 128 V N 3.964 123.833 119.914 -0.074 0.000 2.333 128 V HA 0.797 4.917 4.120 0.000 0.000 0.274 128 V C 0.406 176.282 176.094 -0.363 0.000 1.028 128 V CA -0.621 61.457 62.300 -0.370 0.000 0.851 128 V CB 0.577 31.992 31.823 -0.680 0.000 1.000 128 V HN 0.866 nan 8.190 nan 0.000 0.456 129 A N 0.000 122.685 122.820 -0.225 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.044 52.037 0.011 0.000 0.836 129 A CB 0.000 19.009 19.000 0.015 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486