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 2i2u_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 2.174 121.768 119.600 -0.009 0.000 2.501 2 M HA 0.082 4.562 4.480 -0.000 0.000 0.363 2 M C 0.599 176.892 176.300 -0.012 0.000 1.708 2 M CA 0.962 56.255 55.300 -0.011 0.000 1.078 2 M CB -0.116 32.477 32.600 -0.011 0.000 2.107 2 M HN 0.644 nan 8.290 nan 0.000 0.466 3 Q N 2.531 122.323 119.800 -0.014 0.000 2.135 3 Q HA 0.192 4.532 4.340 -0.000 0.000 0.222 3 Q C -0.907 175.082 176.000 -0.019 0.000 0.808 3 Q CA 0.007 55.801 55.803 -0.015 0.000 1.049 3 Q CB 0.803 29.533 28.738 -0.014 0.000 1.168 3 Q HN 0.649 nan 8.270 nan 0.000 0.483 4 D N 0.622 121.009 120.400 -0.022 0.000 2.354 4 D HA 0.130 4.770 4.640 -0.000 0.000 0.230 4 D C -1.910 174.372 176.300 -0.029 0.000 1.361 4 D CA -1.276 52.707 54.000 -0.028 0.000 0.992 4 D CB 1.714 42.493 40.800 -0.034 0.000 1.409 4 D HN -0.142 nan 8.370 nan 0.000 0.573 5 P HA -0.065 nan 4.420 nan 0.000 0.213 5 P C 1.705 178.984 177.300 -0.035 0.000 1.170 5 P CA 0.396 63.479 63.100 -0.028 0.000 0.889 5 P CB 0.654 32.339 31.700 -0.024 0.000 0.782 6 I N 1.184 121.729 120.570 -0.042 0.000 2.229 6 I HA -0.288 3.882 4.170 -0.000 0.000 0.250 6 I C 2.752 178.836 176.117 -0.054 0.000 1.096 6 I CA 1.849 63.118 61.300 -0.051 0.000 1.358 6 I CB -1.523 36.442 38.000 -0.059 0.000 1.047 6 I HN -0.028 nan 8.210 nan 0.000 0.422 7 A N -0.053 122.735 122.820 -0.052 0.000 1.865 7 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 7 A C 2.132 179.689 177.584 -0.044 0.000 1.191 7 A CA 2.299 54.304 52.037 -0.053 0.000 0.623 7 A CB -1.124 17.846 19.000 -0.049 0.000 0.826 7 A HN 0.441 nan 8.150 nan 0.000 0.444 8 D N -1.097 119.282 120.400 -0.036 0.000 2.191 8 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 8 D C 1.846 178.129 176.300 -0.028 0.000 1.003 8 D CA 1.964 55.948 54.000 -0.028 0.000 0.867 8 D CB -0.158 40.629 40.800 -0.022 0.000 0.926 8 D HN 0.509 nan 8.370 nan 0.000 0.450 9 M N -0.691 118.888 119.600 -0.035 0.000 2.315 9 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 9 M C 2.294 178.572 176.300 -0.037 0.000 1.075 9 M CA 1.705 56.984 55.300 -0.037 0.000 1.093 9 M CB -0.380 32.190 32.600 -0.049 0.000 1.251 9 M HN 0.173 nan 8.290 nan 0.000 0.449 10 L N -1.451 119.741 121.223 -0.051 0.000 2.043 10 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 10 L C 2.458 179.301 176.870 -0.045 0.000 1.075 10 L CA 1.962 56.768 54.840 -0.057 0.000 0.752 10 L CB -2.378 39.634 42.059 -0.079 0.000 0.891 10 L HN 0.479 nan 8.230 nan 0.000 0.432 11 T N -1.798 112.731 114.554 -0.041 0.000 2.720 11 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 11 T C 2.004 176.692 174.700 -0.019 0.000 1.037 11 T CA 1.490 63.570 62.100 -0.032 0.000 1.144 11 T CB -0.482 68.368 68.868 -0.030 0.000 0.864 11 T HN 0.423 nan 8.240 nan 0.000 0.444 12 R N 0.078 120.569 120.500 -0.015 0.000 2.240 12 R HA 0.361 4.701 4.340 -0.000 0.000 0.203 12 R C 2.383 178.685 176.300 0.004 0.000 1.011 12 R CA 0.406 56.504 56.100 -0.004 0.000 1.007 12 R CB -0.251 30.047 30.300 -0.002 0.000 0.911 12 R HN 0.459 nan 8.270 nan 0.000 0.468 13 I N 1.149 121.717 120.570 -0.003 0.000 2.206 13 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 13 I C 2.629 178.753 176.117 0.012 0.000 1.078 13 I CA 1.297 62.602 61.300 0.008 0.000 1.367 13 I CB -0.157 37.837 38.000 -0.009 0.000 1.078 13 I HN 0.141 nan 8.210 nan 0.000 0.413 14 R N 0.849 121.344 120.500 -0.008 0.000 2.092 14 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 14 R C 1.957 178.261 176.300 0.007 0.000 1.119 14 R CA 1.587 57.681 56.100 -0.009 0.000 0.970 14 R CB -0.932 29.352 30.300 -0.027 0.000 0.864 14 R HN 0.357 nan 8.270 nan 0.000 0.440 15 N N 0.425 119.128 118.700 0.005 0.000 2.137 15 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 15 N C 1.623 177.148 175.510 0.025 0.000 1.017 15 N CA 1.788 54.844 53.050 0.010 0.000 0.859 15 N CB -0.109 38.381 38.487 0.005 0.000 1.002 15 N HN 0.535 nan 8.380 nan 0.000 0.428 16 G N -0.294 108.528 108.800 0.036 0.000 2.608 16 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.210 16 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.210 16 G C 1.430 176.386 174.900 0.094 0.000 1.139 16 G CA -0.133 45.000 45.100 0.055 0.000 0.812 16 G HN 0.161 nan 8.290 nan 0.000 0.529 17 Q N 1.003 120.860 119.800 0.096 0.000 2.096 17 Q HA -0.177 4.163 4.340 -0.000 0.000 0.208 17 Q C 2.871 178.950 176.000 0.131 0.000 0.993 17 Q CA 1.863 57.745 55.803 0.133 0.000 0.862 17 Q CB -0.645 28.112 28.738 0.031 0.000 0.915 17 Q HN 0.417 nan 8.270 nan 0.000 0.416 18 A N 0.091 122.952 122.820 0.068 0.000 2.019 18 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 18 A C 1.964 179.601 177.584 0.088 0.000 1.164 18 A CA 1.587 53.660 52.037 0.060 0.000 0.644 18 A CB -0.375 18.643 19.000 0.031 0.000 0.805 18 A HN 0.348 nan 8.150 nan 0.000 0.449 19 A N -0.838 122.036 122.820 0.090 0.000 2.278 19 A HA 0.349 4.669 4.320 -0.000 0.000 0.212 19 A C 0.636 178.279 177.584 0.098 0.000 1.213 19 A CA 0.437 52.520 52.037 0.077 0.000 0.840 19 A CB -0.711 18.321 19.000 0.052 0.000 0.866 19 A HN 0.913 nan 8.150 nan 0.000 0.489 20 N N 0.077 118.886 118.700 0.182 0.000 2.371 20 N HA -0.129 4.611 4.740 -0.000 0.000 0.286 20 N C -1.476 174.051 175.510 0.029 0.000 1.438 20 N CA 0.653 53.810 53.050 0.180 0.000 0.640 20 N CB -0.546 37.989 38.487 0.080 0.000 0.914 20 N HN 0.286 nan 8.380 nan 0.000 0.495 21 K N 2.065 122.494 120.400 0.049 0.000 2.535 21 K HA 0.643 4.963 4.320 -0.000 0.000 0.250 21 K C 0.269 176.814 176.600 -0.092 0.000 0.948 21 K CA -0.051 56.226 56.287 -0.017 0.000 0.796 21 K CB 1.559 34.106 32.500 0.078 0.000 1.216 21 K HN 0.426 nan 8.250 nan 0.000 0.432 22 A N 1.308 124.034 122.820 -0.158 0.000 2.208 22 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 22 A C 0.378 177.970 177.584 0.015 0.000 1.161 22 A CA 1.090 53.055 52.037 -0.121 0.000 0.782 22 A CB 0.089 19.006 19.000 -0.139 0.000 0.816 22 A HN 0.700 nan 8.150 nan 0.000 0.477 23 A N -1.918 120.921 122.820 0.031 0.000 2.585 23 A HA 0.523 4.843 4.320 -0.000 0.000 0.299 23 A C -1.060 176.552 177.584 0.046 0.000 1.047 23 A CA 0.070 52.139 52.037 0.054 0.000 0.723 23 A CB 0.156 19.182 19.000 0.043 0.000 1.275 23 A HN 1.001 nan 8.150 nan 0.000 0.408 24 V N 0.631 120.577 119.914 0.054 0.000 3.158 24 V HA 0.963 5.083 4.120 -0.000 0.000 0.315 24 V C 0.096 176.213 176.094 0.037 0.000 1.148 24 V CA 0.356 62.681 62.300 0.041 0.000 1.042 24 V CB 2.315 34.162 31.823 0.040 0.000 1.101 24 V HN 1.674 nan 8.190 nan 0.000 0.448 25 T N 3.974 118.545 114.554 0.027 0.000 2.907 25 T HA 0.815 5.165 4.350 -0.000 0.000 0.292 25 T C -0.904 173.807 174.700 0.017 0.000 1.043 25 T CA -0.341 61.774 62.100 0.025 0.000 1.003 25 T CB 1.196 70.077 68.868 0.022 0.000 1.084 25 T HN 1.128 nan 8.240 nan 0.000 0.483 26 M N 2.177 121.787 119.600 0.015 0.000 2.822 26 M HA 0.518 4.998 4.480 -0.000 0.000 0.275 26 M C -3.119 173.185 176.300 0.007 0.000 1.084 26 M CA -1.756 53.549 55.300 0.008 0.000 0.814 26 M CB 1.649 34.250 32.600 0.002 0.000 1.693 26 M HN 0.281 nan 8.290 nan 0.000 0.531 27 P HA 0.087 nan 4.420 nan 0.000 0.267 27 P C -0.347 176.952 177.300 -0.001 0.000 1.209 27 P CA 0.324 63.426 63.100 0.003 0.000 0.763 27 P CB 0.888 32.588 31.700 -0.000 0.000 0.816 28 S N 2.392 118.094 115.700 0.004 0.000 2.645 28 S HA 0.559 5.029 4.470 -0.000 0.000 0.266 28 S C -0.004 174.593 174.600 -0.006 0.000 1.258 28 S CA -0.402 57.797 58.200 -0.002 0.000 0.990 28 S CB 0.738 63.945 63.200 0.012 0.000 0.967 28 S HN 0.604 nan 8.310 nan 0.000 0.556 29 S N -0.028 115.664 115.700 -0.013 0.000 2.542 29 S HA 0.300 4.770 4.470 -0.000 0.000 0.276 29 S C 0.444 175.033 174.600 -0.017 0.000 1.148 29 S CA -0.706 57.486 58.200 -0.013 0.000 0.886 29 S CB 1.444 64.634 63.200 -0.017 0.000 1.109 29 S HN 0.914 nan 8.310 nan 0.000 0.458 30 K N 2.050 122.444 120.400 -0.009 0.000 2.071 30 K HA -0.190 4.130 4.320 -0.000 0.000 0.217 30 K C 1.676 178.264 176.600 -0.020 0.000 1.054 30 K CA 2.335 58.617 56.287 -0.009 0.000 0.937 30 K CB -0.757 31.741 32.500 -0.002 0.000 0.719 30 K HN 0.630 nan 8.250 nan 0.000 0.454 31 L N 1.854 123.063 121.223 -0.023 0.000 2.012 31 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 31 L C 2.225 179.066 176.870 -0.049 0.000 1.073 31 L CA 1.948 56.769 54.840 -0.031 0.000 0.748 31 L CB -0.548 41.493 42.059 -0.029 0.000 0.891 31 L HN 0.205 nan 8.230 nan 0.000 0.431 32 K N -1.321 119.046 120.400 -0.054 0.000 2.152 32 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 32 K C 1.837 178.367 176.600 -0.118 0.000 1.048 32 K CA 1.493 57.733 56.287 -0.078 0.000 0.933 32 K CB -0.344 32.117 32.500 -0.066 0.000 0.721 32 K HN 0.290 nan 8.250 nan 0.000 0.447 33 V N 1.460 121.316 119.914 -0.097 0.000 2.216 33 V HA -0.251 3.869 4.120 -0.000 0.000 0.243 33 V C 2.354 178.372 176.094 -0.127 0.000 1.044 33 V CA 2.066 64.293 62.300 -0.122 0.000 0.995 33 V CB -0.994 30.806 31.823 -0.038 0.000 0.633 33 V HN 0.358 nan 8.190 nan 0.000 0.446 34 A N -0.490 122.293 122.820 -0.062 0.000 2.093 34 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 34 A C 2.158 179.708 177.584 -0.057 0.000 1.162 34 A CA 2.116 54.130 52.037 -0.039 0.000 0.655 34 A CB -0.693 18.296 19.000 -0.018 0.000 0.805 34 A HN 0.585 nan 8.150 nan 0.000 0.461 35 I N -1.020 119.498 120.570 -0.087 0.000 2.296 35 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 35 I C 2.854 178.896 176.117 -0.126 0.000 1.087 35 I CA 0.791 62.041 61.300 -0.084 0.000 1.393 35 I CB -0.421 37.530 38.000 -0.082 0.000 1.093 35 I HN 0.300 nan 8.210 nan 0.000 0.421 36 A N 0.642 123.318 122.820 -0.240 0.000 2.139 36 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 36 A C 2.027 179.403 177.584 -0.347 0.000 1.159 36 A CA 1.906 53.706 52.037 -0.395 0.000 0.662 36 A CB -1.129 17.399 19.000 -0.786 0.000 0.796 36 A HN 0.551 nan 8.150 nan 0.000 0.463 37 N N -0.514 118.069 118.700 -0.195 0.000 2.244 37 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 37 N C 1.701 177.249 175.510 0.064 0.000 1.016 37 N CA 1.432 54.490 53.050 0.014 0.000 0.866 37 N CB -0.015 38.499 38.487 0.045 0.000 0.980 37 N HN 0.348 nan 8.380 nan 0.000 0.430 38 V N 1.306 121.242 119.914 0.037 0.000 2.446 38 V HA -0.091 4.029 4.120 -0.000 0.000 0.244 38 V C 2.189 178.364 176.094 0.136 0.000 1.039 38 V CA 0.688 63.036 62.300 0.081 0.000 1.045 38 V CB -0.282 31.584 31.823 0.073 0.000 0.681 38 V HN 0.208 nan 8.190 nan 0.000 0.459 39 L N 1.202 122.494 121.223 0.116 0.000 2.081 39 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 39 L C 2.568 179.571 176.870 0.222 0.000 1.080 39 L CA 2.625 57.581 54.840 0.194 0.000 0.754 39 L CB -1.789 40.321 42.059 0.085 0.000 0.893 39 L HN 0.484 nan 8.230 nan 0.000 0.433 40 K N 0.067 120.569 120.400 0.169 0.000 2.044 40 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 40 K C 1.767 178.432 176.600 0.108 0.000 1.049 40 K CA 0.803 57.195 56.287 0.175 0.000 0.945 40 K CB -0.030 32.639 32.500 0.283 0.000 0.724 40 K HN 0.159 nan 8.250 nan 0.000 0.440 41 E N 1.446 121.708 120.200 0.103 0.000 2.033 41 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 41 E C 1.898 178.497 176.600 -0.003 0.000 1.011 41 E CA 1.159 57.592 56.400 0.054 0.000 0.815 41 E CB -0.242 29.494 29.700 0.060 0.000 0.755 41 E HN 0.357 nan 8.360 nan 0.000 0.451 42 E N -0.166 120.028 120.200 -0.010 0.000 2.331 42 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 42 E C 0.965 177.367 176.600 -0.329 0.000 1.008 42 E CA 1.020 57.327 56.400 -0.155 0.000 0.843 42 E CB -0.141 29.487 29.700 -0.120 0.000 0.761 42 E HN 0.484 nan 8.360 nan 0.000 0.507 43 G N -0.433 108.252 108.800 -0.190 0.000 2.141 43 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 43 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 43 G C 0.607 175.407 174.900 -0.167 0.000 0.984 43 G CA 0.257 45.249 45.100 -0.180 0.000 0.660 43 G HN 0.265 nan 8.290 nan 0.000 0.525 44 F N 0.768 120.738 119.950 0.034 0.000 2.325 44 F HA 0.325 4.852 4.527 0.000 0.000 0.299 44 F C 1.756 177.580 175.800 0.040 0.000 1.090 44 F CA 1.196 59.214 58.000 0.031 0.000 1.392 44 F CB 0.049 39.065 39.000 0.026 0.000 1.053 44 F HN 0.483 nan 8.300 nan 0.000 0.521 45 I N -4.141 116.559 120.570 0.217 0.000 2.769 45 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 45 I C 0.599 176.796 176.117 0.132 0.000 1.128 45 I CA -0.884 60.521 61.300 0.175 0.000 1.031 45 I CB 1.969 40.075 38.000 0.176 0.000 1.235 45 I HN -0.156 nan 8.210 nan 0.000 0.423 46 E N 1.798 122.068 120.200 0.116 0.000 2.005 46 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 46 E C -0.245 176.404 176.600 0.080 0.000 1.010 46 E CA 1.663 58.106 56.400 0.073 0.000 0.825 46 E CB -0.008 29.726 29.700 0.056 0.000 0.769 46 E HN 0.772 nan 8.360 nan 0.000 0.456 47 D N -2.251 118.212 120.400 0.105 0.000 2.946 47 D HA 0.382 5.022 4.640 -0.000 0.000 0.337 47 D C -1.814 174.610 176.300 0.208 0.000 1.332 47 D CA -0.606 53.450 54.000 0.094 0.000 0.935 47 D CB 1.249 42.022 40.800 -0.045 0.000 1.440 47 D HN 0.017 nan 8.370 nan 0.000 0.540 48 F N -1.156 118.805 119.950 0.019 0.000 2.678 48 F HA 0.710 5.237 4.527 -0.000 0.000 0.308 48 F C -1.535 174.273 175.800 0.013 0.000 1.118 48 F CA -0.871 57.140 58.000 0.018 0.000 0.959 48 F CB 1.382 40.395 39.000 0.022 0.000 1.305 48 F HN 0.048 nan 8.300 nan 0.000 0.443 49 K N 2.149 122.641 120.400 0.153 0.000 2.501 49 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 49 K C -2.124 174.556 176.600 0.133 0.000 0.934 49 K CA -0.700 55.625 56.287 0.064 0.000 0.797 49 K CB 2.684 35.183 32.500 -0.002 0.000 1.270 49 K HN 0.842 nan 8.250 nan 0.000 0.431 50 V N 4.160 124.145 119.914 0.119 0.000 2.313 50 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 50 V C -0.899 175.228 176.094 0.055 0.000 1.017 50 V CA -0.398 61.961 62.300 0.098 0.000 0.823 50 V CB 0.919 32.809 31.823 0.112 0.000 1.010 50 V HN 0.689 nan 8.190 nan 0.000 0.443 51 E N 5.536 125.761 120.200 0.043 0.000 1.993 51 E HA 0.702 5.052 4.350 -0.000 0.000 0.271 51 E C 0.200 176.814 176.600 0.024 0.000 1.008 51 E CA 0.114 56.530 56.400 0.027 0.000 0.814 51 E CB 1.333 31.046 29.700 0.022 0.000 1.098 51 E HN 1.034 nan 8.360 nan 0.000 0.407 52 G N 2.374 111.187 108.800 0.022 0.000 2.361 52 G HA2 0.103 4.063 3.960 -0.000 0.000 0.299 52 G HA3 0.103 4.063 3.960 -0.000 0.000 0.299 52 G C -0.689 174.221 174.900 0.017 0.000 1.544 52 G CA -0.645 44.465 45.100 0.018 0.000 0.860 52 G HN 0.387 nan 8.290 nan 0.000 0.610 53 D N -0.892 119.516 120.400 0.013 0.000 3.105 53 D HA 0.125 4.765 4.640 -0.000 0.000 0.291 53 D C 1.849 178.155 176.300 0.011 0.000 1.218 53 D CA 1.659 55.666 54.000 0.012 0.000 1.029 53 D CB -0.350 40.456 40.800 0.009 0.000 1.207 53 D HN 0.591 nan 8.370 nan 0.000 0.437 54 T N -0.604 113.956 114.554 0.009 0.000 2.901 54 T HA 0.038 4.388 4.350 -0.000 0.000 0.252 54 T C 0.410 175.114 174.700 0.008 0.000 1.035 54 T CA 0.635 62.739 62.100 0.008 0.000 1.142 54 T CB -0.138 68.734 68.868 0.006 0.000 0.869 54 T HN 0.241 nan 8.240 nan 0.000 0.442 55 K N 2.517 122.921 120.400 0.008 0.000 2.679 55 K HA 0.433 4.753 4.320 -0.000 0.000 0.188 55 K C -2.847 173.759 176.600 0.010 0.000 1.055 55 K CA -1.796 54.496 56.287 0.008 0.000 1.006 55 K CB 1.593 34.096 32.500 0.006 0.000 1.317 55 K HN 0.265 nan 8.250 nan 0.000 0.584 56 P HA 0.233 nan 4.420 nan 0.000 0.286 56 P C -0.819 176.492 177.300 0.018 0.000 1.293 56 P CA -0.296 62.814 63.100 0.018 0.000 0.770 56 P CB 0.725 32.439 31.700 0.023 0.000 1.206 57 E N -1.122 119.093 120.200 0.025 0.000 2.356 57 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 57 E C -1.310 175.314 176.600 0.040 0.000 0.904 57 E CA -0.640 55.775 56.400 0.026 0.000 0.757 57 E CB 1.453 31.167 29.700 0.023 0.000 1.232 57 E HN 0.253 nan 8.360 nan 0.000 0.442 58 L N 2.721 123.967 121.223 0.037 0.000 2.272 58 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 58 L C -0.370 176.542 176.870 0.069 0.000 1.045 58 L CA -0.140 54.734 54.840 0.057 0.000 0.842 58 L CB 0.604 42.676 42.059 0.022 0.000 1.224 58 L HN 0.540 nan 8.230 nan 0.000 0.430 59 E N 6.459 126.715 120.200 0.094 0.000 1.998 59 E HA 0.209 4.559 4.350 -0.000 0.000 0.257 59 E C -1.374 175.303 176.600 0.129 0.000 1.038 59 E CA -0.774 55.678 56.400 0.085 0.000 0.869 59 E CB 0.386 30.123 29.700 0.062 0.000 1.135 59 E HN 0.473 nan 8.360 nan 0.000 0.430 60 L N 1.456 122.757 121.223 0.130 0.000 2.295 60 L HA 0.489 4.829 4.340 -0.000 0.000 0.285 60 L C 0.182 177.130 176.870 0.129 0.000 1.035 60 L CA -0.899 54.046 54.840 0.175 0.000 0.806 60 L CB 1.056 43.204 42.059 0.148 0.000 1.214 60 L HN 0.046 nan 8.230 nan 0.000 0.426 61 T N 1.241 115.875 114.554 0.133 0.000 2.780 61 T HA 0.630 4.980 4.350 -0.000 0.000 0.294 61 T C 0.040 174.822 174.700 0.137 0.000 0.949 61 T CA -0.602 61.561 62.100 0.104 0.000 1.074 61 T CB 0.686 69.597 68.868 0.072 0.000 0.910 61 T HN 0.341 nan 8.240 nan 0.000 0.501 62 L N 2.861 124.182 121.223 0.163 0.000 2.290 62 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 62 L C 0.557 177.625 176.870 0.330 0.000 1.078 62 L CA -0.213 54.778 54.840 0.252 0.000 0.815 62 L CB 0.503 42.779 42.059 0.362 0.000 1.162 62 L HN 0.623 nan 8.230 nan 0.000 0.435 63 K N 2.600 123.156 120.400 0.259 0.000 2.312 63 K HA 0.341 4.661 4.320 -0.000 0.000 0.287 63 K C -1.077 175.691 176.600 0.279 0.000 1.062 63 K CA 0.000 56.419 56.287 0.220 0.000 0.934 63 K CB 0.272 32.834 32.500 0.104 0.000 1.027 63 K HN 0.260 nan 8.250 nan 0.000 0.478 64 Y N 2.811 123.128 120.300 0.028 0.000 2.602 64 Y HA 0.452 5.002 4.550 -0.000 0.000 0.330 64 Y C 0.129 176.070 175.900 0.067 0.000 1.114 64 Y CA -0.948 57.196 58.100 0.073 0.000 1.182 64 Y CB 1.021 39.520 38.460 0.066 0.000 1.305 64 Y HN 0.583 nan 8.280 nan 0.000 0.502 65 F N -0.746 119.294 119.950 0.149 0.000 3.336 65 F HA 0.106 4.633 4.527 -0.000 0.000 0.214 65 F C 1.389 177.241 175.800 0.087 0.000 1.614 65 F CA -0.616 57.436 58.000 0.087 0.000 0.939 65 F CB 0.584 39.606 39.000 0.037 0.000 1.865 65 F HN 0.261 nan 8.300 nan 0.000 0.306 66 Q N 0.606 120.689 119.800 0.471 0.000 2.197 66 Q HA -0.030 4.310 4.340 -0.000 0.000 0.207 66 Q C 0.862 176.960 176.000 0.163 0.000 0.984 66 Q CA 1.796 57.720 55.803 0.202 0.000 0.869 66 Q CB -0.523 28.217 28.738 0.004 0.000 0.906 66 Q HN 0.849 nan 8.270 nan 0.000 0.426 67 G N -0.932 107.973 108.800 0.175 0.000 3.064 67 G HA2 0.160 4.120 3.960 -0.000 0.000 0.151 67 G HA3 0.160 4.120 3.960 -0.000 0.000 0.151 67 G C -0.205 174.819 174.900 0.206 0.000 1.489 67 G CA -0.473 44.726 45.100 0.164 0.000 1.066 67 G HN 0.055 nan 8.290 nan 0.000 0.740 68 K N 0.881 121.324 120.400 0.072 0.000 2.284 68 K HA 0.663 4.983 4.320 -0.000 0.000 0.243 68 K C 0.760 177.158 176.600 -0.336 0.000 1.075 68 K CA 0.486 56.706 56.287 -0.111 0.000 0.868 68 K CB 0.083 32.529 32.500 -0.090 0.000 1.157 68 K HN 0.535 nan 8.250 nan 0.000 0.512 69 A N -0.538 121.911 122.820 -0.618 0.000 2.240 69 A HA 0.252 4.572 4.320 -0.000 0.000 0.292 69 A C 1.113 178.663 177.584 -0.058 0.000 1.121 69 A CA -0.227 51.515 52.037 -0.492 0.000 0.851 69 A CB 0.112 18.779 19.000 -0.555 0.000 1.167 69 A HN 0.400 nan 8.150 nan 0.000 0.503 70 V N -0.374 119.604 119.914 0.107 0.000 2.809 70 V HA -0.053 4.067 4.120 -0.000 0.000 0.256 70 V C 1.123 177.454 176.094 0.395 0.000 1.080 70 V CA 1.091 63.556 62.300 0.275 0.000 1.102 70 V CB -1.716 30.260 31.823 0.255 0.000 0.705 70 V HN 0.754 nan 8.190 nan 0.000 0.475 71 V N -0.037 120.026 119.914 0.248 0.000 2.382 71 V HA 0.189 4.309 4.120 -0.000 0.000 0.250 71 V C 1.400 177.478 176.094 -0.027 0.000 1.069 71 V CA 0.022 62.304 62.300 -0.029 0.000 1.130 71 V CB -0.406 31.323 31.823 -0.156 0.000 1.165 71 V HN 0.363 nan 8.190 nan 0.000 0.483 72 E N 3.926 124.142 120.200 0.026 0.000 1.995 72 E HA -0.078 4.272 4.350 -0.000 0.000 0.207 72 E C 1.360 177.948 176.600 -0.021 0.000 1.016 72 E CA 1.866 58.274 56.400 0.015 0.000 0.865 72 E CB -0.069 29.655 29.700 0.040 0.000 0.797 72 E HN 0.836 nan 8.360 nan 0.000 0.491 73 S N -1.277 114.409 115.700 -0.023 0.000 2.666 73 S HA 0.595 5.065 4.470 -0.000 0.000 0.279 73 S C -0.210 174.364 174.600 -0.045 0.000 1.149 73 S CA -0.353 57.838 58.200 -0.014 0.000 1.020 73 S CB 1.111 64.328 63.200 0.028 0.000 1.127 73 S HN 0.378 nan 8.310 nan 0.000 0.537 74 I N 1.313 121.864 120.570 -0.031 0.000 2.750 74 I HA 0.397 4.567 4.170 -0.000 0.000 0.284 74 I C -2.037 174.033 176.117 -0.078 0.000 1.498 74 I CA -0.010 61.249 61.300 -0.067 0.000 1.078 74 I CB 1.505 39.456 38.000 -0.081 0.000 1.423 74 I HN 0.582 nan 8.210 nan 0.000 0.423 75 Q N 4.707 124.428 119.800 -0.132 0.000 2.702 75 Q HA 0.514 4.854 4.340 -0.000 0.000 0.289 75 Q C -1.928 173.910 176.000 -0.270 0.000 0.923 75 Q CA -0.778 54.919 55.803 -0.177 0.000 0.787 75 Q CB 1.718 30.356 28.738 -0.166 0.000 1.476 75 Q HN 0.674 nan 8.270 nan 0.000 0.402 76 R N 1.511 121.876 120.500 -0.225 0.000 2.229 76 R HA 0.633 4.973 4.340 -0.000 0.000 0.332 76 R C -0.496 175.654 176.300 -0.250 0.000 0.989 76 R CA -0.074 55.890 56.100 -0.226 0.000 0.842 76 R CB 0.653 30.865 30.300 -0.147 0.000 1.119 76 R HN 0.557 nan 8.270 nan 0.000 0.456 77 V N 2.147 121.876 119.914 -0.308 0.000 2.298 77 V HA 0.046 4.166 4.120 -0.000 0.000 0.226 77 V C 0.393 176.391 176.094 -0.159 0.000 1.053 77 V CA 0.788 62.937 62.300 -0.251 0.000 1.029 77 V CB -0.406 31.262 31.823 -0.257 0.000 0.659 77 V HN 0.741 nan 8.190 nan 0.000 0.470 78 S N 1.694 117.304 115.700 -0.150 0.000 2.533 78 S HA 0.437 4.907 4.470 -0.000 0.000 0.282 78 S C -0.127 174.399 174.600 -0.125 0.000 1.304 78 S CA -0.226 57.889 58.200 -0.143 0.000 1.063 78 S CB 0.129 63.216 63.200 -0.187 0.000 0.881 78 S HN 0.586 nan 8.310 nan 0.000 0.493 79 R N 2.338 122.777 120.500 -0.102 0.000 2.752 79 R HA 0.538 4.878 4.340 -0.000 0.000 0.271 79 R C -3.444 172.821 176.300 -0.058 0.000 1.026 79 R CA -2.437 53.616 56.100 -0.079 0.000 0.901 79 R CB -1.153 29.105 30.300 -0.071 0.000 1.243 79 R HN 0.207 nan 8.270 nan 0.000 0.463 80 P HA 0.136 nan 4.420 nan 0.000 0.263 80 P C 0.040 177.330 177.300 -0.018 0.000 1.247 80 P CA 0.942 64.027 63.100 -0.025 0.000 0.876 80 P CB 0.130 31.817 31.700 -0.022 0.000 0.928 81 G N 2.507 111.302 108.800 -0.008 0.000 2.183 81 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.168 81 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.168 81 G C -0.109 174.791 174.900 -0.001 0.000 1.008 81 G CA -0.165 44.934 45.100 -0.002 0.000 0.677 81 G HN 0.561 nan 8.290 nan 0.000 0.498 82 L N 0.245 121.464 121.223 -0.007 0.000 2.376 82 L HA 0.370 4.710 4.340 -0.000 0.000 0.274 82 L C 0.120 176.972 176.870 -0.030 0.000 1.418 82 L CA -0.797 54.038 54.840 -0.008 0.000 0.658 82 L CB 0.304 42.352 42.059 -0.020 0.000 0.914 82 L HN 0.095 nan 8.230 nan 0.000 0.522 83 R N 0.908 121.398 120.500 -0.017 0.000 2.442 83 R HA 0.462 4.802 4.340 -0.000 0.000 0.291 83 R C -0.711 175.507 176.300 -0.137 0.000 1.069 83 R CA 0.376 56.396 56.100 -0.133 0.000 1.022 83 R CB 0.370 30.608 30.300 -0.103 0.000 0.976 83 R HN 0.236 nan 8.270 nan 0.000 0.443 84 I N 4.260 124.664 120.570 -0.278 0.000 2.362 84 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 84 I C -0.769 175.194 176.117 -0.256 0.000 0.994 84 I CA -0.350 60.871 61.300 -0.132 0.000 1.158 84 I CB 1.136 39.096 38.000 -0.067 0.000 1.315 84 I HN 0.510 nan 8.210 nan 0.000 0.451 85 Y N 5.310 125.614 120.300 0.006 0.000 2.902 85 Y HA 0.392 4.942 4.550 -0.000 0.000 0.353 85 Y C 0.440 176.346 175.900 0.011 0.000 1.116 85 Y CA -0.937 57.167 58.100 0.007 0.000 1.222 85 Y CB 0.116 38.579 38.460 0.005 0.000 1.302 85 Y HN 0.362 nan 8.280 nan 0.000 0.590 86 K N 2.045 122.508 120.400 0.106 0.000 2.448 86 K HA 0.157 4.477 4.320 -0.000 0.000 0.278 86 K C 0.517 177.163 176.600 0.075 0.000 1.009 86 K CA -0.083 56.251 56.287 0.079 0.000 0.995 86 K CB 0.832 33.363 32.500 0.052 0.000 0.917 86 K HN 0.577 nan 8.250 nan 0.000 0.481 87 R N 1.682 122.219 120.500 0.062 0.000 2.580 87 R HA 0.014 4.354 4.340 -0.000 0.000 0.267 87 R C 1.612 177.935 176.300 0.037 0.000 1.125 87 R CA -0.137 55.992 56.100 0.049 0.000 1.188 87 R CB 0.601 30.924 30.300 0.038 0.000 1.155 87 R HN 0.593 nan 8.270 nan 0.000 0.586 88 K N 1.173 121.591 120.400 0.031 0.000 1.987 88 K HA -0.236 4.084 4.320 -0.000 0.000 0.216 88 K C 0.759 177.371 176.600 0.020 0.000 1.051 88 K CA 2.666 58.968 56.287 0.024 0.000 0.942 88 K CB -0.304 32.208 32.500 0.021 0.000 0.722 88 K HN 0.551 nan 8.250 nan 0.000 0.444 89 D N 0.902 121.313 120.400 0.018 0.000 2.149 89 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 89 D C 0.219 176.529 176.300 0.016 0.000 0.990 89 D CA 1.142 55.151 54.000 0.015 0.000 0.839 89 D CB 0.015 40.823 40.800 0.013 0.000 0.948 89 D HN 0.395 nan 8.370 nan 0.000 0.460 90 E N 0.535 120.748 120.200 0.022 0.000 2.490 90 E HA 0.280 4.630 4.350 -0.000 0.000 0.232 90 E C -0.440 176.176 176.600 0.028 0.000 1.091 90 E CA -0.140 56.274 56.400 0.024 0.000 1.050 90 E CB 0.600 30.317 29.700 0.028 0.000 1.342 90 E HN 0.280 nan 8.360 nan 0.000 0.454 91 L N 2.487 123.723 121.223 0.022 0.000 2.330 91 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 91 L C -1.754 175.126 176.870 0.016 0.000 1.013 91 L CA -2.034 52.820 54.840 0.024 0.000 0.816 91 L CB 1.418 43.489 42.059 0.020 0.000 1.287 91 L HN 0.198 nan 8.230 nan 0.000 0.435 92 P HA 0.130 nan 4.420 nan 0.000 0.282 92 P C -0.608 176.671 177.300 -0.035 0.000 1.286 92 P CA -0.171 62.930 63.100 0.001 0.000 0.777 92 P CB 1.606 33.327 31.700 0.036 0.000 1.184 93 K N -1.432 118.914 120.400 -0.089 0.000 2.757 93 K HA 0.243 4.563 4.320 -0.000 0.000 0.201 93 K C -0.684 175.813 176.600 -0.171 0.000 1.495 93 K CA 0.499 56.730 56.287 -0.095 0.000 1.090 93 K CB -0.061 32.398 32.500 -0.068 0.000 1.796 93 K HN 0.160 nan 8.250 nan 0.000 0.523 94 V N 2.054 121.810 119.914 -0.263 0.000 3.550 94 V HA -0.232 3.888 4.120 -0.000 0.000 0.505 94 V C 0.029 176.002 176.094 -0.202 0.000 0.682 94 V CA 1.166 63.232 62.300 -0.390 0.000 2.053 94 V CB -1.170 30.249 31.823 -0.673 0.000 2.480 94 V HN 0.773 nan 8.190 nan 0.000 0.509 95 M N 2.568 122.077 119.600 -0.151 0.000 2.175 95 M HA -0.098 4.382 4.480 -0.000 0.000 0.192 95 M C 0.841 177.109 176.300 -0.053 0.000 0.473 95 M CA 1.850 57.105 55.300 -0.075 0.000 0.414 95 M CB -0.804 31.768 32.600 -0.048 0.000 1.069 95 M HN 2.878 nan 8.290 nan 0.000 0.933 96 A N -0.985 121.801 122.820 -0.056 0.000 5.821 96 A HA -0.137 4.183 4.320 -0.000 0.000 0.282 96 A C 0.646 178.209 177.584 -0.034 0.000 2.032 96 A CA 0.866 52.880 52.037 -0.039 0.000 0.715 96 A CB -1.842 17.143 19.000 -0.025 0.000 1.178 96 A HN 1.875 nan 8.150 nan 0.000 0.370 97 G N -1.566 107.222 108.800 -0.021 0.000 3.209 97 G HA2 0.605 4.565 3.960 -0.000 0.000 0.274 97 G HA3 0.605 4.565 3.960 -0.000 0.000 0.274 97 G C 0.341 175.237 174.900 -0.006 0.000 0.850 97 G CA 0.929 46.021 45.100 -0.014 0.000 1.907 97 G HN 2.245 nan 8.290 nan 0.000 0.591 98 L N -1.560 119.662 121.223 -0.002 0.000 4.483 98 L HA 0.336 4.676 4.340 -0.000 0.000 0.473 98 L C 0.879 177.777 176.870 0.046 0.000 0.848 98 L CA 0.303 55.153 54.840 0.017 0.000 1.991 98 L CB -0.663 41.405 42.059 0.015 0.000 2.326 98 L HN 0.241 nan 8.230 nan 0.000 0.589 99 G N 1.623 110.434 108.800 0.018 0.000 2.569 99 G HA2 0.525 4.485 3.960 -0.000 0.000 0.249 99 G HA3 0.525 4.485 3.960 -0.000 0.000 0.249 99 G C -0.100 174.823 174.900 0.039 0.000 1.216 99 G CA 0.343 45.455 45.100 0.021 0.000 0.845 99 G HN 0.393 nan 8.290 nan 0.000 0.568 100 I N -1.634 118.982 120.570 0.077 0.000 3.474 100 I HA 0.919 5.089 4.170 -0.000 0.000 0.294 100 I C 0.188 176.348 176.117 0.071 0.000 1.185 100 I CA -1.980 59.383 61.300 0.105 0.000 1.003 100 I CB 1.748 39.884 38.000 0.227 0.000 1.327 100 I HN 0.971 nan 8.210 nan 0.000 0.541 101 A N 1.296 124.183 122.820 0.111 0.000 2.246 101 A HA 0.536 4.856 4.320 -0.000 0.000 0.302 101 A C -0.829 176.813 177.584 0.096 0.000 0.999 101 A CA -0.465 51.672 52.037 0.167 0.000 0.998 101 A CB -0.388 18.727 19.000 0.192 0.000 1.183 101 A HN 1.599 nan 8.150 nan 0.000 0.351 102 V N 0.662 120.615 119.914 0.064 0.000 2.493 102 V HA 0.456 4.576 4.120 -0.000 0.000 0.292 102 V C 0.254 176.359 176.094 0.019 0.000 1.016 102 V CA -0.130 62.186 62.300 0.027 0.000 1.097 102 V CB 0.542 32.362 31.823 -0.006 0.000 0.947 102 V HN 0.947 nan 8.190 nan 0.000 0.479 103 V N 4.786 124.712 119.914 0.020 0.000 2.276 103 V HA 0.294 4.414 4.120 -0.000 0.000 0.268 103 V C 0.601 176.701 176.094 0.010 0.000 1.032 103 V CA 0.045 62.354 62.300 0.015 0.000 0.810 103 V CB 0.957 32.796 31.823 0.026 0.000 1.060 103 V HN 1.070 nan 8.190 nan 0.000 0.446 104 S N 4.250 119.948 115.700 -0.003 0.000 2.498 104 S HA 0.490 4.960 4.470 -0.000 0.000 0.281 104 S C 0.377 174.986 174.600 0.016 0.000 1.265 104 S CA 0.605 58.806 58.200 0.001 0.000 1.071 104 S CB 0.389 63.583 63.200 -0.011 0.000 0.894 104 S HN 1.041 nan 8.310 nan 0.000 0.491 105 T N 1.366 115.933 114.554 0.022 0.000 2.654 105 T HA 0.463 4.813 4.350 -0.000 0.000 0.289 105 T C 1.245 175.962 174.700 0.028 0.000 1.062 105 T CA -0.074 62.044 62.100 0.031 0.000 1.041 105 T CB 0.422 69.309 68.868 0.032 0.000 1.417 105 T HN 0.403 nan 8.240 nan 0.000 0.510 106 S N 0.703 116.420 115.700 0.029 0.000 2.378 106 S HA -0.041 4.429 4.470 -0.000 0.000 0.221 106 S C 1.401 176.013 174.600 0.020 0.000 1.037 106 S CA 0.918 59.132 58.200 0.024 0.000 1.069 106 S CB -0.583 62.630 63.200 0.022 0.000 1.006 106 S HN 0.625 nan 8.310 nan 0.000 0.423 107 K N 2.619 123.031 120.400 0.020 0.000 3.358 107 K HA 0.250 4.570 4.320 -0.000 0.000 0.297 107 K C 0.870 177.481 176.600 0.018 0.000 1.064 107 K CA 0.367 56.664 56.287 0.018 0.000 1.144 107 K CB -1.113 31.398 32.500 0.017 0.000 1.289 107 K HN 0.495 nan 8.250 nan 0.000 0.372 108 G N -0.588 108.223 108.800 0.018 0.000 2.741 108 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.222 108 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.222 108 G C -0.548 174.362 174.900 0.016 0.000 1.364 108 G CA -0.527 44.583 45.100 0.017 0.000 0.866 108 G HN 0.091 nan 8.290 nan 0.000 0.555 109 V N 1.915 121.837 119.914 0.014 0.000 2.218 109 V HA 0.383 4.503 4.120 -0.000 0.000 0.261 109 V C 1.181 177.286 176.094 0.018 0.000 1.142 109 V CA 0.316 62.624 62.300 0.012 0.000 0.965 109 V CB 0.131 31.956 31.823 0.003 0.000 1.190 109 V HN 0.634 nan 8.190 nan 0.000 0.478 110 M N 1.845 121.458 119.600 0.022 0.000 2.319 110 M HA 0.296 4.776 4.480 -0.000 0.000 0.187 110 M C 0.745 177.064 176.300 0.031 0.000 1.076 110 M CA 1.098 56.413 55.300 0.026 0.000 1.464 110 M CB -0.230 32.385 32.600 0.025 0.000 0.912 110 M HN 0.487 nan 8.290 nan 0.000 0.723 111 T N -0.823 113.751 114.554 0.033 0.000 2.830 111 T HA 0.168 4.518 4.350 -0.000 0.000 0.322 111 T C -0.128 174.593 174.700 0.036 0.000 1.501 111 T CA -0.591 61.534 62.100 0.041 0.000 1.036 111 T CB 1.281 70.180 68.868 0.052 0.000 1.379 111 T HN 0.605 nan 8.240 nan 0.000 0.493 112 D N 1.300 121.723 120.400 0.038 0.000 2.248 112 D HA -0.304 4.336 4.640 -0.000 0.000 0.189 112 D C 1.771 178.083 176.300 0.020 0.000 1.011 112 D CA 1.571 55.587 54.000 0.027 0.000 0.868 112 D CB 0.022 40.833 40.800 0.017 0.000 0.931 112 D HN 0.498 nan 8.370 nan 0.000 0.449 113 R N 1.386 121.899 120.500 0.022 0.000 2.070 113 R HA -0.039 4.301 4.340 -0.000 0.000 0.227 113 R C 2.541 178.851 176.300 0.017 0.000 1.147 113 R CA 1.520 57.631 56.100 0.017 0.000 0.924 113 R CB -0.413 29.898 30.300 0.017 0.000 0.827 113 R HN 0.192 nan 8.270 nan 0.000 0.431 114 A N 1.106 123.939 122.820 0.021 0.000 1.834 114 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 114 A C 2.449 180.044 177.584 0.020 0.000 1.203 114 A CA 2.200 54.249 52.037 0.020 0.000 0.621 114 A CB -1.376 17.637 19.000 0.023 0.000 0.841 114 A HN 0.616 nan 8.150 nan 0.000 0.446 115 A N -0.623 122.211 122.820 0.023 0.000 1.985 115 A HA -0.316 4.004 4.320 -0.000 0.000 0.223 115 A C 2.168 179.765 177.584 0.021 0.000 1.189 115 A CA 2.410 54.461 52.037 0.023 0.000 0.658 115 A CB -0.639 18.376 19.000 0.026 0.000 0.820 115 A HN 0.622 nan 8.150 nan 0.000 0.464 116 R N -0.583 119.929 120.500 0.019 0.000 2.187 116 R HA -0.187 4.153 4.340 -0.000 0.000 0.215 116 R C 2.501 178.810 176.300 0.015 0.000 1.106 116 R CA 1.805 57.915 56.100 0.016 0.000 0.869 116 R CB -0.442 29.866 30.300 0.013 0.000 0.789 116 R HN 0.681 nan 8.270 nan 0.000 0.447 117 Q N 0.903 120.711 119.800 0.013 0.000 2.561 117 Q HA -0.060 4.280 4.340 -0.000 0.000 0.217 117 Q C 0.924 176.931 176.000 0.012 0.000 0.980 117 Q CA 1.517 57.326 55.803 0.011 0.000 0.927 117 Q CB -0.133 28.611 28.738 0.009 0.000 0.980 117 Q HN 0.461 nan 8.270 nan 0.000 0.525 118 A N 0.672 123.501 122.820 0.014 0.000 2.263 118 A HA 0.303 4.623 4.320 -0.000 0.000 0.205 118 A C 1.614 179.207 177.584 0.015 0.000 1.226 118 A CA 0.806 52.852 52.037 0.015 0.000 0.810 118 A CB -1.080 17.930 19.000 0.017 0.000 0.784 118 A HN 0.750 nan 8.150 nan 0.000 0.486 119 G N -2.328 106.480 108.800 0.014 0.000 2.196 119 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.268 119 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.268 119 G C 0.081 174.990 174.900 0.015 0.000 0.975 119 G CA 0.858 45.966 45.100 0.013 0.000 0.648 119 G HN 0.414 nan 8.290 nan 0.000 0.538 120 L N -1.588 119.645 121.223 0.018 0.000 2.194 120 L HA 0.897 5.237 4.340 -0.000 0.000 0.248 120 L C 0.770 177.655 176.870 0.025 0.000 1.071 120 L CA 0.191 55.044 54.840 0.021 0.000 0.901 120 L CB 1.385 43.458 42.059 0.023 0.000 1.497 120 L HN 0.799 nan 8.230 nan 0.000 0.442 121 G N -0.319 108.500 108.800 0.031 0.000 4.193 121 G HA2 0.413 4.373 3.960 -0.000 0.000 0.238 121 G HA3 0.413 4.373 3.960 -0.000 0.000 0.238 121 G C -0.102 174.828 174.900 0.049 0.000 3.770 121 G CA 0.063 45.184 45.100 0.036 0.000 0.587 121 G HN 0.901 nan 8.290 nan 0.000 0.219 122 G N -0.104 108.727 108.800 0.053 0.000 2.624 122 G HA2 0.470 4.430 3.960 -0.000 0.000 0.217 122 G HA3 0.470 4.430 3.960 -0.000 0.000 0.217 122 G C 0.117 175.068 174.900 0.085 0.000 1.506 122 G CA -0.326 44.822 45.100 0.079 0.000 1.072 122 G HN 0.458 nan 8.290 nan 0.000 0.568 123 E N -0.259 119.996 120.200 0.091 0.000 2.360 123 E HA 0.223 4.573 4.350 -0.000 0.000 0.269 123 E C 0.202 176.768 176.600 -0.058 0.000 1.022 123 E CA -0.467 55.920 56.400 -0.022 0.000 0.887 123 E CB 0.705 30.302 29.700 -0.172 0.000 0.990 123 E HN 0.338 nan 8.360 nan 0.000 0.426 124 I N 1.933 122.457 120.570 -0.077 0.000 3.468 124 I HA 0.278 4.448 4.170 -0.000 0.000 0.299 124 I C 0.415 176.477 176.117 -0.091 0.000 1.141 124 I CA -0.039 61.234 61.300 -0.045 0.000 0.950 124 I CB 0.758 38.758 38.000 -0.001 0.000 1.522 124 I HN 0.661 nan 8.210 nan 0.000 0.699 125 I N -0.385 120.144 120.570 -0.068 0.000 3.680 125 I HA 0.265 4.435 4.170 -0.000 0.000 0.261 125 I C 0.275 176.313 176.117 -0.132 0.000 1.121 125 I CA 0.614 61.853 61.300 -0.101 0.000 1.429 125 I CB 0.841 38.792 38.000 -0.082 0.000 1.719 125 I HN 0.960 nan 8.210 nan 0.000 0.413 126 C N -0.467 118.760 119.300 -0.122 0.000 3.253 126 C HA 0.631 5.091 4.460 -0.000 0.000 0.361 126 C C -1.909 172.996 174.990 -0.141 0.000 1.498 126 C CA -1.068 57.792 59.018 -0.264 0.000 1.163 126 C CB 0.929 28.517 27.740 -0.254 0.000 1.687 126 C HN 0.542 nan 8.230 nan 0.000 0.430 127 Y N -1.059 119.193 120.300 -0.079 0.000 2.620 127 Y HA 0.667 5.217 4.550 -0.000 0.000 0.331 127 Y C 0.088 175.908 175.900 -0.135 0.000 1.173 127 Y CA -0.480 57.560 58.100 -0.100 0.000 1.076 127 Y CB 0.370 38.788 38.460 -0.069 0.000 1.336 127 Y HN 1.062 nan 8.280 nan 0.000 0.459 128 V N -0.788 119.139 119.914 0.021 0.000 2.868 128 V HA 0.802 4.922 4.120 -0.000 0.000 0.227 128 V C 0.805 176.848 176.094 -0.084 0.000 1.136 128 V CA 0.492 62.728 62.300 -0.106 0.000 1.206 128 V CB -0.560 31.073 31.823 -0.318 0.000 0.997 128 V HN 1.055 nan 8.190 nan 0.000 0.505 129 A N 0.000 122.666 122.820 -0.257 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 129 A CB 0.000 19.007 19.000 0.012 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486