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 3e1a_1_V 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 0.000 174.597 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 M N 0.937 120.534 119.600 -0.004 0.000 2.476 2 M HA 0.108 4.588 4.480 -0.000 0.000 0.262 2 M C 2.064 178.361 176.300 -0.004 0.000 1.079 2 M CA 1.272 56.570 55.300 -0.004 0.000 1.104 2 M CB -0.393 32.206 32.600 -0.002 0.000 1.409 2 M HN 0.405 nan 8.290 nan 0.000 0.467 3 Q N 1.116 120.913 119.800 -0.005 0.000 2.364 3 Q HA -0.107 4.233 4.340 -0.000 0.000 0.207 3 Q C -0.031 175.965 176.000 -0.007 0.000 0.970 3 Q CA 1.049 56.849 55.803 -0.005 0.000 0.888 3 Q CB 0.268 29.004 28.738 -0.005 0.000 0.951 3 Q HN 0.210 nan 8.270 nan 0.000 0.469 4 D N -0.215 120.180 120.400 -0.009 0.000 2.468 4 D HA 0.220 4.860 4.640 -0.000 0.000 0.272 4 D C -2.724 173.567 176.300 -0.014 0.000 1.221 4 D CA -2.100 51.892 54.000 -0.013 0.000 0.860 4 D CB 0.881 41.672 40.800 -0.015 0.000 1.190 4 D HN -0.058 nan 8.370 nan 0.000 0.509 5 P HA 0.228 nan 4.420 nan 0.000 0.270 5 P C 0.553 177.842 177.300 -0.019 0.000 1.242 5 P CA -0.167 62.925 63.100 -0.013 0.000 0.768 5 P CB 0.349 32.044 31.700 -0.008 0.000 0.820 6 I N -0.622 119.934 120.570 -0.024 0.000 3.569 6 I HA 0.449 4.619 4.170 -0.000 0.000 0.334 6 I C 1.460 177.562 176.117 -0.025 0.000 1.570 6 I CA -0.458 60.829 61.300 -0.023 0.000 1.082 6 I CB 0.164 38.148 38.000 -0.026 0.000 1.323 6 I HN 0.106 nan 8.210 nan 0.000 0.489 7 A N 2.345 125.151 122.820 -0.024 0.000 1.927 7 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 7 A C 1.990 179.561 177.584 -0.021 0.000 1.185 7 A CA 2.548 54.571 52.037 -0.024 0.000 0.639 7 A CB -0.948 18.039 19.000 -0.021 0.000 0.820 7 A HN 0.766 nan 8.150 nan 0.000 0.451 8 D N -0.974 119.416 120.400 -0.017 0.000 2.271 8 D HA -0.235 4.405 4.640 -0.000 0.000 0.207 8 D C 1.491 177.781 176.300 -0.016 0.000 0.983 8 D CA 1.696 55.687 54.000 -0.014 0.000 0.878 8 D CB -0.522 40.272 40.800 -0.010 0.000 0.920 8 D HN 0.399 nan 8.370 nan 0.000 0.479 9 M N -0.297 119.289 119.600 -0.022 0.000 2.149 9 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 9 M C 1.405 177.687 176.300 -0.029 0.000 1.064 9 M CA 1.309 56.592 55.300 -0.029 0.000 1.102 9 M CB -0.057 32.520 32.600 -0.040 0.000 1.369 9 M HN 0.078 nan 8.290 nan 0.000 0.408 10 L N -1.019 120.186 121.223 -0.030 0.000 2.249 10 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 10 L C 2.533 179.392 176.870 -0.019 0.000 1.090 10 L CA 1.805 56.627 54.840 -0.030 0.000 0.802 10 L CB -2.467 39.571 42.059 -0.035 0.000 0.947 10 L HN 0.514 nan 8.230 nan 0.000 0.453 11 T N -1.645 112.900 114.554 -0.014 0.000 2.701 11 T HA -0.242 4.108 4.350 -0.000 0.000 0.263 11 T C 2.151 176.849 174.700 -0.003 0.000 1.040 11 T CA 1.169 63.264 62.100 -0.008 0.000 1.147 11 T CB -0.158 68.706 68.868 -0.007 0.000 0.865 11 T HN -0.013 nan 8.240 nan 0.000 0.426 12 R N 1.756 122.254 120.500 -0.003 0.000 2.117 12 R HA 0.016 4.356 4.340 -0.000 0.000 0.243 12 R C 2.514 178.818 176.300 0.008 0.000 1.143 12 R CA 1.794 57.895 56.100 0.002 0.000 0.968 12 R CB -1.052 29.249 30.300 0.000 0.000 0.863 12 R HN 0.853 nan 8.270 nan 0.000 0.444 13 I N -2.295 118.278 120.570 0.005 0.000 2.830 13 I HA -0.075 4.095 4.170 -0.000 0.000 0.263 13 I C 2.268 178.396 176.117 0.019 0.000 1.230 13 I CA 1.064 62.373 61.300 0.014 0.000 1.480 13 I CB -0.251 37.753 38.000 0.006 0.000 1.095 13 I HN 0.056 nan 8.210 nan 0.000 0.455 14 R N 1.574 122.081 120.500 0.011 0.000 2.052 14 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 14 R C 2.122 178.434 176.300 0.020 0.000 1.149 14 R CA 1.138 57.247 56.100 0.015 0.000 0.962 14 R CB -0.171 30.133 30.300 0.005 0.000 0.856 14 R HN 0.442 nan 8.270 nan 0.000 0.433 15 N N 0.089 118.798 118.700 0.014 0.000 2.005 15 N HA -0.183 4.557 4.740 -0.000 0.000 0.199 15 N C 1.808 177.330 175.510 0.019 0.000 1.054 15 N CA 1.957 55.015 53.050 0.014 0.000 0.864 15 N CB -0.793 37.699 38.487 0.008 0.000 1.063 15 N HN 0.362 nan 8.380 nan 0.000 0.428 16 G N 0.566 109.378 108.800 0.019 0.000 2.450 16 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 16 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 16 G C 1.518 176.437 174.900 0.032 0.000 1.130 16 G CA 0.828 45.940 45.100 0.020 0.000 0.760 16 G HN 0.408 nan 8.290 nan 0.000 0.557 17 Q N -0.252 119.576 119.800 0.047 0.000 2.245 17 Q HA 0.282 4.622 4.340 -0.000 0.000 0.201 17 Q C 2.713 178.762 176.000 0.080 0.000 0.955 17 Q CA 1.075 56.924 55.803 0.076 0.000 0.870 17 Q CB -0.169 28.616 28.738 0.079 0.000 0.945 17 Q HN 0.399 nan 8.270 nan 0.000 0.461 18 A N 0.925 123.780 122.820 0.057 0.000 1.841 18 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 18 A C 1.833 179.442 177.584 0.042 0.000 1.195 18 A CA 1.175 53.242 52.037 0.050 0.000 0.611 18 A CB -1.065 17.956 19.000 0.035 0.000 0.835 18 A HN 0.432 nan 8.150 nan 0.000 0.443 19 A N 0.066 122.902 122.820 0.028 0.000 2.558 19 A HA 0.240 4.560 4.320 -0.000 0.000 0.235 19 A C 0.648 178.234 177.584 0.004 0.000 1.677 19 A CA 0.773 52.819 52.037 0.014 0.000 1.531 19 A CB -1.856 17.149 19.000 0.008 0.000 0.841 19 A HN 0.757 nan 8.150 nan 0.000 0.631 20 N N -1.867 116.841 118.700 0.014 0.000 2.895 20 N HA -0.230 4.510 4.740 -0.000 0.000 0.237 20 N C -0.119 175.338 175.510 -0.089 0.000 0.934 20 N CA 1.671 54.714 53.050 -0.012 0.000 0.984 20 N CB -1.063 37.413 38.487 -0.019 0.000 1.089 20 N HN 0.680 nan 8.380 nan 0.000 0.604 21 K N 0.525 120.882 120.400 -0.072 0.000 2.205 21 K HA 0.545 4.865 4.320 -0.000 0.000 0.279 21 K C 0.897 177.418 176.600 -0.132 0.000 1.027 21 K CA 0.331 56.548 56.287 -0.117 0.000 0.932 21 K CB 0.967 33.437 32.500 -0.050 0.000 1.032 21 K HN 0.232 nan 8.250 nan 0.000 0.466 22 A N 1.967 124.633 122.820 -0.256 0.000 2.235 22 A HA 0.197 4.517 4.320 -0.000 0.000 0.208 22 A C 0.468 178.058 177.584 0.011 0.000 1.172 22 A CA 0.801 52.777 52.037 -0.102 0.000 0.786 22 A CB -0.021 18.860 19.000 -0.198 0.000 0.804 22 A HN 0.647 nan 8.150 nan 0.000 0.479 23 A N -1.411 121.403 122.820 -0.010 0.000 2.498 23 A HA 0.704 5.024 4.320 -0.000 0.000 0.298 23 A C -1.084 176.512 177.584 0.019 0.000 1.075 23 A CA -0.477 51.569 52.037 0.015 0.000 0.714 23 A CB 1.646 20.647 19.000 0.002 0.000 1.299 23 A HN 0.736 nan 8.150 nan 0.000 0.407 24 V N 0.212 120.145 119.914 0.033 0.000 2.932 24 V HA 0.817 4.937 4.120 -0.000 0.000 0.307 24 V C -0.713 175.402 176.094 0.035 0.000 1.147 24 V CA 0.088 62.405 62.300 0.028 0.000 0.951 24 V CB 2.493 34.334 31.823 0.030 0.000 1.031 24 V HN 1.265 nan 8.190 nan 0.000 0.426 25 T N 6.959 121.530 114.554 0.027 0.000 2.912 25 T HA 0.832 5.182 4.350 -0.000 0.000 0.299 25 T C -0.959 173.755 174.700 0.022 0.000 1.052 25 T CA -0.378 61.741 62.100 0.031 0.000 0.996 25 T CB 1.210 70.094 68.868 0.028 0.000 1.070 25 T HN 0.978 nan 8.240 nan 0.000 0.465 26 M N 2.545 122.159 119.600 0.024 0.000 2.682 26 M HA 0.646 5.126 4.480 -0.000 0.000 0.272 26 M C -3.157 173.154 176.300 0.018 0.000 1.232 26 M CA -2.190 53.119 55.300 0.016 0.000 0.849 26 M CB 1.446 34.052 32.600 0.011 0.000 1.695 26 M HN 0.228 nan 8.290 nan 0.000 0.481 27 P HA 0.134 nan 4.420 nan 0.000 0.266 27 P C -0.526 176.781 177.300 0.011 0.000 1.195 27 P CA 0.155 63.263 63.100 0.013 0.000 0.768 27 P CB 0.826 32.531 31.700 0.009 0.000 0.838 28 S N 1.739 117.448 115.700 0.015 0.000 2.600 28 S HA 0.473 4.943 4.470 -0.000 0.000 0.265 28 S C 0.051 174.652 174.600 0.002 0.000 1.325 28 S CA 0.054 58.260 58.200 0.011 0.000 1.002 28 S CB -0.034 63.180 63.200 0.022 0.000 0.921 28 S HN 0.510 nan 8.310 nan 0.000 0.554 29 S N 0.600 116.296 115.700 -0.007 0.000 2.596 29 S HA 0.391 4.861 4.470 -0.000 0.000 0.270 29 S C 0.105 174.697 174.600 -0.013 0.000 1.155 29 S CA -0.672 57.523 58.200 -0.009 0.000 0.827 29 S CB 1.335 64.528 63.200 -0.011 0.000 1.130 29 S HN 0.695 nan 8.310 nan 0.000 0.467 30 K N 0.829 121.224 120.400 -0.009 0.000 2.360 30 K HA 0.102 4.422 4.320 -0.000 0.000 0.201 30 K C 1.156 177.748 176.600 -0.014 0.000 1.046 30 K CA 1.643 57.926 56.287 -0.007 0.000 0.940 30 K CB -0.282 32.216 32.500 -0.003 0.000 0.748 30 K HN 0.468 nan 8.250 nan 0.000 0.465 31 L N -0.910 120.299 121.223 -0.023 0.000 2.803 31 L HA 0.243 4.583 4.340 -0.000 0.000 0.246 31 L C 1.279 178.116 176.870 -0.055 0.000 1.100 31 L CA 0.527 55.347 54.840 -0.034 0.000 0.919 31 L CB 0.213 42.255 42.059 -0.029 0.000 1.285 31 L HN -0.071 nan 8.230 nan 0.000 0.522 32 K N -1.044 119.321 120.400 -0.059 0.000 2.057 32 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 32 K C 1.929 178.446 176.600 -0.139 0.000 1.050 32 K CA 1.510 57.748 56.287 -0.082 0.000 0.935 32 K CB -0.305 32.159 32.500 -0.060 0.000 0.715 32 K HN 0.192 nan 8.250 nan 0.000 0.439 33 V N 1.209 121.043 119.914 -0.133 0.000 2.453 33 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 33 V C 2.107 178.051 176.094 -0.251 0.000 1.048 33 V CA 1.922 64.096 62.300 -0.209 0.000 1.049 33 V CB -0.236 31.546 31.823 -0.067 0.000 0.672 33 V HN 0.321 nan 8.190 nan 0.000 0.457 34 A N 0.014 122.754 122.820 -0.132 0.000 1.933 34 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 34 A C 2.088 179.591 177.584 -0.134 0.000 1.175 34 A CA 2.058 54.032 52.037 -0.106 0.000 0.628 34 A CB -0.593 18.376 19.000 -0.051 0.000 0.814 34 A HN 0.613 nan 8.150 nan 0.000 0.444 35 I N -0.224 120.261 120.570 -0.141 0.000 2.179 35 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 35 I C 2.988 178.998 176.117 -0.179 0.000 1.088 35 I CA 0.986 62.211 61.300 -0.127 0.000 1.357 35 I CB -0.424 37.515 38.000 -0.102 0.000 1.051 35 I HN 0.341 nan 8.210 nan 0.000 0.409 36 A N 1.186 123.813 122.820 -0.321 0.000 1.873 36 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 36 A C 2.087 179.350 177.584 -0.534 0.000 1.193 36 A CA 2.640 54.373 52.037 -0.507 0.000 0.629 36 A CB -1.068 17.412 19.000 -0.867 0.000 0.826 36 A HN 0.515 nan 8.150 nan 0.000 0.447 37 N N 0.001 118.329 118.700 -0.620 0.000 2.036 37 N HA -0.162 4.578 4.740 -0.000 0.000 0.195 37 N C 1.477 177.010 175.510 0.039 0.000 1.037 37 N CA 2.354 55.349 53.050 -0.090 0.000 0.855 37 N CB -0.512 37.978 38.487 0.003 0.000 1.033 37 N HN 0.184 nan 8.380 nan 0.000 0.423 38 V N 0.872 120.783 119.914 -0.005 0.000 2.343 38 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 38 V C 2.431 178.581 176.094 0.093 0.000 1.051 38 V CA 1.355 63.681 62.300 0.043 0.000 1.036 38 V CB -0.663 31.175 31.823 0.025 0.000 0.654 38 V HN 0.342 nan 8.190 nan 0.000 0.451 39 L N -0.102 121.171 121.223 0.082 0.000 2.081 39 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 39 L C 2.606 179.587 176.870 0.185 0.000 1.080 39 L CA 1.989 56.936 54.840 0.178 0.000 0.754 39 L CB -0.560 41.559 42.059 0.100 0.000 0.893 39 L HN 0.357 nan 8.230 nan 0.000 0.433 40 K N 0.342 120.831 120.400 0.148 0.000 2.007 40 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 40 K C 2.076 178.727 176.600 0.085 0.000 1.047 40 K CA 1.557 57.931 56.287 0.146 0.000 0.937 40 K CB -0.021 32.623 32.500 0.240 0.000 0.718 40 K HN 0.219 nan 8.250 nan 0.000 0.438 41 E N 0.079 120.334 120.200 0.091 0.000 2.204 41 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 41 E C 1.543 178.150 176.600 0.011 0.000 0.989 41 E CA 0.807 57.239 56.400 0.052 0.000 0.824 41 E CB 0.281 30.020 29.700 0.064 0.000 0.756 41 E HN 0.283 nan 8.360 nan 0.000 0.477 42 E N -0.689 119.519 120.200 0.015 0.000 2.152 42 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 42 E C 1.365 177.802 176.600 -0.271 0.000 0.983 42 E CA 1.047 57.397 56.400 -0.082 0.000 0.818 42 E CB 0.335 30.056 29.700 0.036 0.000 0.758 42 E HN 0.439 nan 8.360 nan 0.000 0.467 43 G N 0.397 109.088 108.800 -0.181 0.000 2.148 43 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.203 43 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.203 43 G C 0.585 175.354 174.900 -0.217 0.000 0.993 43 G CA 0.124 45.110 45.100 -0.190 0.000 0.661 43 G HN 0.184 nan 8.290 nan 0.000 0.518 44 F N 0.908 120.862 119.950 0.006 0.000 2.365 44 F HA 0.259 4.786 4.527 0.000 0.000 0.300 44 F C 1.881 177.697 175.800 0.026 0.000 1.090 44 F CA 1.288 59.291 58.000 0.006 0.000 1.408 44 F CB -0.022 38.982 39.000 0.006 0.000 1.060 44 F HN 0.529 nan 8.300 nan 0.000 0.534 45 I N -3.923 116.762 120.570 0.192 0.000 2.846 45 I HA 0.407 4.577 4.170 -0.000 0.000 0.307 45 I C 0.908 177.087 176.117 0.105 0.000 1.053 45 I CA -0.837 60.549 61.300 0.144 0.000 1.050 45 I CB 1.719 39.809 38.000 0.150 0.000 1.239 45 I HN -0.311 nan 8.210 nan 0.000 0.439 46 E N 1.358 121.619 120.200 0.101 0.000 2.152 46 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 46 E C -0.408 176.237 176.600 0.074 0.000 0.983 46 E CA 1.109 57.555 56.400 0.077 0.000 0.818 46 E CB 0.068 29.821 29.700 0.088 0.000 0.758 46 E HN 0.740 nan 8.360 nan 0.000 0.467 47 D N -1.836 118.625 120.400 0.102 0.000 2.671 47 D HA 0.283 4.923 4.640 -0.000 0.000 0.273 47 D C -1.688 174.728 176.300 0.194 0.000 1.264 47 D CA -0.690 53.369 54.000 0.097 0.000 0.788 47 D CB 1.124 41.949 40.800 0.041 0.000 1.324 47 D HN -0.106 nan 8.370 nan 0.000 0.424 48 F N 0.137 120.105 119.950 0.030 0.000 2.599 48 F HA 0.765 5.292 4.527 0.000 0.000 0.311 48 F C -1.257 174.555 175.800 0.021 0.000 1.076 48 F CA -0.758 57.259 58.000 0.027 0.000 0.937 48 F CB 1.682 40.699 39.000 0.029 0.000 1.282 48 F HN 0.232 nan 8.300 nan 0.000 0.460 49 K N 2.595 122.960 120.400 -0.058 0.000 2.395 49 K HA 0.828 5.148 4.320 -0.000 0.000 0.247 49 K C -2.267 174.387 176.600 0.091 0.000 0.973 49 K CA -1.109 55.099 56.287 -0.132 0.000 0.828 49 K CB 2.589 35.051 32.500 -0.063 0.000 1.272 49 K HN 0.786 nan 8.250 nan 0.000 0.439 50 V N 2.084 122.026 119.914 0.046 0.000 2.686 50 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 50 V C -1.978 174.144 176.094 0.046 0.000 1.065 50 V CA -0.290 62.074 62.300 0.106 0.000 0.894 50 V CB 1.920 33.861 31.823 0.196 0.000 1.004 50 V HN 0.935 nan 8.190 nan 0.000 0.424 51 E N 4.155 124.382 120.200 0.044 0.000 2.291 51 E HA 0.661 5.011 4.350 -0.000 0.000 0.276 51 E C -0.116 176.497 176.600 0.023 0.000 0.896 51 E CA 0.434 56.849 56.400 0.025 0.000 0.774 51 E CB 1.744 31.456 29.700 0.020 0.000 1.227 51 E HN 1.631 nan 8.360 nan 0.000 0.413 52 G N 4.294 113.104 108.800 0.016 0.000 2.255 52 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.239 52 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.239 52 G C 0.443 175.353 174.900 0.016 0.000 1.083 52 G CA 0.493 45.601 45.100 0.015 0.000 0.826 52 G HN 0.765 nan 8.290 nan 0.000 0.493 53 D N -0.752 119.658 120.400 0.015 0.000 2.200 53 D HA -0.223 4.417 4.640 -0.000 0.000 0.192 53 D C 1.918 178.229 176.300 0.017 0.000 1.008 53 D CA 2.184 56.195 54.000 0.018 0.000 0.872 53 D CB -0.464 40.344 40.800 0.014 0.000 0.923 53 D HN 0.473 nan 8.370 nan 0.000 0.447 54 T N -1.609 112.953 114.554 0.013 0.000 2.962 54 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 54 T C 0.477 175.185 174.700 0.013 0.000 1.088 54 T CA 0.877 62.984 62.100 0.012 0.000 1.127 54 T CB -0.197 68.677 68.868 0.009 0.000 0.883 54 T HN 0.154 nan 8.240 nan 0.000 0.493 55 K N 1.691 122.100 120.400 0.014 0.000 2.987 55 K HA 0.296 4.616 4.320 -0.000 0.000 0.224 55 K C -2.985 173.625 176.600 0.017 0.000 1.209 55 K CA -1.299 54.997 56.287 0.014 0.000 0.971 55 K CB 1.608 34.115 32.500 0.011 0.000 1.252 55 K HN 0.144 nan 8.250 nan 0.000 0.580 56 P HA 0.256 nan 4.420 nan 0.000 0.284 56 P C -0.852 176.467 177.300 0.032 0.000 1.258 56 P CA -0.490 62.628 63.100 0.029 0.000 0.824 56 P CB 1.385 33.109 31.700 0.039 0.000 1.038 57 E N 0.344 120.564 120.200 0.035 0.000 2.248 57 E HA 0.476 4.826 4.350 -0.000 0.000 0.272 57 E C -0.828 175.808 176.600 0.059 0.000 1.008 57 E CA -0.841 55.582 56.400 0.038 0.000 0.856 57 E CB 0.997 30.715 29.700 0.031 0.000 1.120 57 E HN 0.234 nan 8.360 nan 0.000 0.397 58 L N 1.910 123.171 121.223 0.062 0.000 2.349 58 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 58 L C -1.432 175.494 176.870 0.093 0.000 0.996 58 L CA -0.130 54.765 54.840 0.091 0.000 0.825 58 L CB 1.258 43.350 42.059 0.054 0.000 1.243 58 L HN 0.496 nan 8.230 nan 0.000 0.412 59 E N 5.713 126.000 120.200 0.144 0.000 2.263 59 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 59 E C -1.591 175.113 176.600 0.174 0.000 0.884 59 E CA -0.697 55.776 56.400 0.121 0.000 0.766 59 E CB 2.364 32.117 29.700 0.088 0.000 1.196 59 E HN 0.333 nan 8.360 nan 0.000 0.416 60 L N 1.857 123.160 121.223 0.133 0.000 2.381 60 L HA 0.334 4.674 4.340 -0.000 0.000 0.274 60 L C -0.149 176.789 176.870 0.114 0.000 0.988 60 L CA -0.398 54.532 54.840 0.150 0.000 0.824 60 L CB 2.159 44.282 42.059 0.108 0.000 1.263 60 L HN 0.497 nan 8.230 nan 0.000 0.410 61 T N 4.444 119.072 114.554 0.123 0.000 3.176 61 T HA 0.362 4.712 4.350 -0.000 0.000 0.301 61 T C 0.288 175.066 174.700 0.130 0.000 1.115 61 T CA -0.445 61.721 62.100 0.110 0.000 1.027 61 T CB -0.494 68.435 68.868 0.102 0.000 1.063 61 T HN 0.097 nan 8.240 nan 0.000 0.669 62 L N 2.667 123.966 121.223 0.126 0.000 2.482 62 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 62 L C 0.910 177.912 176.870 0.219 0.000 1.228 62 L CA 0.470 55.399 54.840 0.148 0.000 0.827 62 L CB 0.155 42.286 42.059 0.119 0.000 1.099 62 L HN 0.421 nan 8.230 nan 0.000 0.494 63 K N 1.548 122.078 120.400 0.218 0.000 2.526 63 K HA 0.126 4.446 4.320 -0.000 0.000 0.214 63 K C -0.034 176.708 176.600 0.237 0.000 1.088 63 K CA -0.358 56.054 56.287 0.209 0.000 1.058 63 K CB -0.062 32.525 32.500 0.145 0.000 1.653 63 K HN 0.543 nan 8.250 nan 0.000 0.521 64 Y N 1.276 121.650 120.300 0.123 0.000 2.497 64 Y HA 0.091 4.641 4.550 -0.000 0.000 0.345 64 Y C -0.124 175.845 175.900 0.114 0.000 1.204 64 Y CA -1.079 57.082 58.100 0.102 0.000 1.265 64 Y CB -0.862 37.633 38.460 0.059 0.000 1.121 64 Y HN 0.287 nan 8.280 nan 0.000 0.493 65 F N 4.709 124.564 119.950 -0.159 0.000 2.512 65 F HA -0.161 4.366 4.527 -0.000 0.000 0.406 65 F C 1.486 177.258 175.800 -0.047 0.000 0.990 65 F CA 1.070 58.990 58.000 -0.133 0.000 1.137 65 F CB 0.169 39.125 39.000 -0.074 0.000 0.960 65 F HN 0.676 nan 8.300 nan 0.000 0.533 66 Q N 3.568 122.912 119.800 -0.760 0.000 2.393 66 Q HA -0.273 4.066 4.340 -0.000 0.000 0.235 66 Q C 0.847 176.733 176.000 -0.190 0.000 0.823 66 Q CA 1.305 56.793 55.803 -0.525 0.000 1.284 66 Q CB -2.365 25.957 28.738 -0.693 0.000 1.669 66 Q HN 2.111 nan 8.270 nan 0.000 0.597 67 G N 0.117 108.879 108.800 -0.064 0.000 2.155 67 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.257 67 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.257 67 G C -0.072 174.860 174.900 0.054 0.000 0.983 67 G CA 0.689 45.820 45.100 0.052 0.000 0.676 67 G HN 0.627 nan 8.290 nan 0.000 0.528 68 K N 0.317 120.749 120.400 0.053 0.000 2.207 68 K HA 0.729 5.048 4.320 -0.000 0.000 0.255 68 K C 0.592 177.269 176.600 0.128 0.000 0.941 68 K CA -0.256 56.080 56.287 0.081 0.000 0.825 68 K CB 1.283 33.825 32.500 0.071 0.000 1.119 68 K HN 0.526 nan 8.250 nan 0.000 0.430 69 A N 3.198 126.081 122.820 0.105 0.000 2.522 69 A HA 0.068 4.388 4.320 -0.000 0.000 0.256 69 A C 1.226 178.879 177.584 0.116 0.000 1.086 69 A CA -0.205 51.895 52.037 0.105 0.000 0.763 69 A CB 0.261 19.302 19.000 0.070 0.000 1.024 69 A HN 0.653 nan 8.150 nan 0.000 0.502 70 V N 3.214 123.210 119.914 0.137 0.000 2.392 70 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 70 V C 1.842 177.988 176.094 0.086 0.000 1.059 70 V CA 2.485 64.869 62.300 0.140 0.000 1.051 70 V CB -0.475 31.458 31.823 0.183 0.000 0.658 70 V HN 1.016 nan 8.190 nan 0.000 0.455 71 V N -0.239 119.702 119.914 0.046 0.000 3.095 71 V HA 0.252 4.372 4.120 -0.000 0.000 0.388 71 V C 1.539 177.635 176.094 0.002 0.000 1.286 71 V CA 0.530 62.822 62.300 -0.013 0.000 1.406 71 V CB -0.459 31.340 31.823 -0.039 0.000 1.363 71 V HN 0.731 nan 8.190 nan 0.000 0.532 72 E N 1.357 121.569 120.200 0.021 0.000 2.158 72 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 72 E C 1.837 178.440 176.600 0.006 0.000 0.982 72 E CA 1.448 57.860 56.400 0.019 0.000 0.823 72 E CB -0.467 29.254 29.700 0.035 0.000 0.766 72 E HN 0.715 nan 8.360 nan 0.000 0.468 73 S N 0.256 115.956 115.700 0.001 0.000 2.593 73 S HA 0.131 4.601 4.470 -0.000 0.000 0.217 73 S C 0.820 175.410 174.600 -0.017 0.000 0.966 73 S CA -0.554 57.642 58.200 -0.008 0.000 0.914 73 S CB -0.561 62.638 63.200 -0.002 0.000 0.776 73 S HN 0.328 nan 8.310 nan 0.000 0.523 74 I N 2.006 122.563 120.570 -0.023 0.000 2.813 74 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 74 I C -0.061 176.060 176.117 0.007 0.000 1.196 74 I CA 0.333 61.621 61.300 -0.020 0.000 1.421 74 I CB 0.627 38.597 38.000 -0.050 0.000 1.365 74 I HN 0.216 nan 8.210 nan 0.000 0.591 75 Q N 6.866 126.697 119.800 0.052 0.000 2.269 75 Q HA 0.244 4.584 4.340 -0.000 0.000 0.263 75 Q C -1.117 174.940 176.000 0.094 0.000 0.983 75 Q CA -0.830 55.017 55.803 0.074 0.000 0.777 75 Q CB 1.696 30.483 28.738 0.081 0.000 1.273 75 Q HN 0.538 nan 8.270 nan 0.000 0.440 76 R N 3.797 124.318 120.500 0.035 0.000 2.351 76 R HA 0.124 4.464 4.340 -0.000 0.000 0.321 76 R C 0.266 176.576 176.300 0.018 0.000 1.182 76 R CA 0.192 56.296 56.100 0.006 0.000 1.011 76 R CB -0.195 30.095 30.300 -0.018 0.000 1.048 76 R HN 0.549 nan 8.270 nan 0.000 0.490 77 V N 2.664 122.595 119.914 0.028 0.000 2.599 77 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 77 V C 0.768 176.853 176.094 -0.015 0.000 1.046 77 V CA 0.970 63.302 62.300 0.053 0.000 1.065 77 V CB 0.307 32.242 31.823 0.187 0.000 0.703 77 V HN 0.670 nan 8.190 nan 0.000 0.464 78 S N 2.649 118.308 115.700 -0.069 0.000 2.481 78 S HA 0.331 4.801 4.470 -0.000 0.000 0.276 78 S C 0.074 174.622 174.600 -0.087 0.000 1.247 78 S CA -0.682 57.453 58.200 -0.108 0.000 1.053 78 S CB -0.118 62.979 63.200 -0.171 0.000 0.925 78 S HN 0.631 nan 8.310 nan 0.000 0.491 79 R N 4.028 124.481 120.500 -0.078 0.000 2.902 79 R HA 0.610 4.950 4.340 -0.000 0.000 0.258 79 R C -3.377 172.890 176.300 -0.055 0.000 1.071 79 R CA -2.663 53.404 56.100 -0.054 0.000 1.024 79 R CB -1.316 28.963 30.300 -0.035 0.000 1.184 79 R HN 0.269 nan 8.270 nan 0.000 0.492 80 P HA 0.015 nan 4.420 nan 0.000 0.261 80 P C 0.813 178.100 177.300 -0.022 0.000 1.183 80 P CA 1.976 65.061 63.100 -0.026 0.000 0.761 80 P CB 0.216 31.906 31.700 -0.016 0.000 0.785 81 G N 3.517 112.309 108.800 -0.015 0.000 2.826 81 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.235 81 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.235 81 G C 0.516 175.412 174.900 -0.008 0.000 1.159 81 G CA 0.386 45.486 45.100 0.001 0.000 0.756 81 G HN 0.570 nan 8.290 nan 0.000 0.525 82 L N 3.334 124.541 121.223 -0.025 0.000 2.803 82 L HA 0.359 4.699 4.340 -0.000 0.000 0.241 82 L C 1.438 178.256 176.870 -0.087 0.000 1.404 82 L CA -0.336 54.483 54.840 -0.037 0.000 1.211 82 L CB -0.417 41.628 42.059 -0.024 0.000 1.585 82 L HN 0.229 nan 8.230 nan 0.000 0.430 83 R N 0.982 121.395 120.500 -0.146 0.000 2.861 83 R HA 0.148 4.488 4.340 -0.000 0.000 0.268 83 R C -0.186 175.902 176.300 -0.354 0.000 1.027 83 R CA 0.227 56.117 56.100 -0.350 0.000 1.163 83 R CB 0.400 30.314 30.300 -0.644 0.000 1.060 83 R HN 0.340 nan 8.270 nan 0.000 0.483 84 I N 2.812 123.105 120.570 -0.462 0.000 2.595 84 I HA 0.187 4.357 4.170 -0.000 0.000 0.275 84 I C -0.868 175.063 176.117 -0.311 0.000 1.092 84 I CA -0.430 60.702 61.300 -0.281 0.000 1.145 84 I CB 0.467 38.376 38.000 -0.152 0.000 1.276 84 I HN 0.369 nan 8.210 nan 0.000 0.497 85 Y N 4.833 125.122 120.300 -0.018 0.000 2.404 85 Y HA 0.432 4.982 4.550 -0.000 0.000 0.344 85 Y C 0.366 176.257 175.900 -0.015 0.000 0.970 85 Y CA -0.750 57.339 58.100 -0.019 0.000 1.180 85 Y CB 0.815 39.266 38.460 -0.014 0.000 1.138 85 Y HN 0.274 nan 8.280 nan 0.000 0.510 86 K N 3.924 124.389 120.400 0.108 0.000 2.316 86 K HA 0.453 4.773 4.320 -0.000 0.000 0.251 86 K C -0.206 176.422 176.600 0.048 0.000 0.934 86 K CA -0.984 55.339 56.287 0.059 0.000 0.802 86 K CB 2.234 34.748 32.500 0.024 0.000 1.171 86 K HN 0.702 nan 8.250 nan 0.000 0.426 87 R N 1.202 121.724 120.500 0.037 0.000 2.784 87 R HA -0.015 4.325 4.340 -0.000 0.000 0.266 87 R C 1.535 177.846 176.300 0.018 0.000 1.044 87 R CA 0.120 56.235 56.100 0.024 0.000 1.151 87 R CB 0.381 30.694 30.300 0.020 0.000 1.037 87 R HN 0.631 nan 8.270 nan 0.000 0.478 88 K N 0.573 120.981 120.400 0.013 0.000 2.362 88 K HA -0.193 4.126 4.320 -0.000 0.000 0.202 88 K C 0.187 176.793 176.600 0.010 0.000 1.045 88 K CA 2.244 58.537 56.287 0.010 0.000 0.936 88 K CB 0.014 32.519 32.500 0.007 0.000 0.747 88 K HN 0.688 nan 8.250 nan 0.000 0.467 89 D N -0.513 119.894 120.400 0.013 0.000 2.500 89 D HA -0.007 4.633 4.640 -0.000 0.000 0.218 89 D C 1.027 177.337 176.300 0.018 0.000 1.140 89 D CA -0.289 53.719 54.000 0.014 0.000 0.830 89 D CB 0.103 40.911 40.800 0.012 0.000 1.055 89 D HN 0.285 nan 8.370 nan 0.000 0.512 90 E N 0.478 120.690 120.200 0.020 0.000 2.418 90 E HA 0.061 4.411 4.350 -0.000 0.000 0.197 90 E C 0.579 177.195 176.600 0.026 0.000 1.026 90 E CA 0.017 56.432 56.400 0.025 0.000 0.862 90 E CB 0.278 29.994 29.700 0.027 0.000 0.799 90 E HN 0.406 nan 8.360 nan 0.000 0.518 91 L N 1.968 123.202 121.223 0.018 0.000 2.492 91 L HA 0.029 4.369 4.340 -0.000 0.000 0.280 91 L C -1.966 174.920 176.870 0.027 0.000 1.240 91 L CA -1.606 53.238 54.840 0.007 0.000 0.831 91 L CB -0.350 41.709 42.059 -0.001 0.000 1.100 91 L HN -0.168 nan 8.230 nan 0.000 0.505 92 P HA 0.013 nan 4.420 nan 0.000 0.266 92 P C -0.905 176.436 177.300 0.068 0.000 1.193 92 P CA 0.328 63.479 63.100 0.086 0.000 0.770 92 P CB 0.314 32.038 31.700 0.039 0.000 0.836 93 K N 0.556 121.009 120.400 0.087 0.000 2.932 93 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 93 K C 0.073 176.711 176.600 0.063 0.000 1.132 93 K CA -0.254 56.070 56.287 0.061 0.000 1.071 93 K CB 0.404 32.931 32.500 0.044 0.000 0.727 93 K HN 0.260 nan 8.250 nan 0.000 0.441 94 V N -1.781 118.186 119.914 0.088 0.000 3.503 94 V HA 0.147 4.267 4.120 -0.000 0.000 0.300 94 V C 0.981 177.102 176.094 0.045 0.000 1.099 94 V CA -0.601 61.741 62.300 0.069 0.000 1.117 94 V CB 0.064 31.946 31.823 0.097 0.000 1.122 94 V HN 0.468 nan 8.190 nan 0.000 0.476 95 M N -0.153 119.462 119.600 0.025 0.000 2.360 95 M HA -0.247 4.233 4.480 -0.000 0.000 0.202 95 M C 1.028 177.340 176.300 0.020 0.000 0.390 95 M CA 1.152 56.465 55.300 0.020 0.000 0.470 95 M CB -3.039 29.579 32.600 0.031 0.000 1.637 95 M HN 2.453 nan 8.290 nan 0.000 0.885 96 A N -2.564 120.266 122.820 0.016 0.000 3.420 96 A HA -0.027 4.293 4.320 -0.000 0.000 0.269 96 A C 2.062 179.656 177.584 0.018 0.000 1.122 96 A CA 2.632 54.678 52.037 0.014 0.000 1.023 96 A CB -1.884 17.122 19.000 0.010 0.000 1.099 96 A HN 2.309 nan 8.150 nan 0.000 0.860 97 G N -3.099 105.715 108.800 0.024 0.000 3.382 97 G HA2 0.130 4.090 3.960 -0.000 0.000 0.214 97 G HA3 0.130 4.090 3.960 -0.000 0.000 0.214 97 G C 0.706 175.625 174.900 0.031 0.000 1.025 97 G CA 0.625 45.740 45.100 0.025 0.000 0.869 97 G HN 1.506 nan 8.290 nan 0.000 0.458 98 L N 2.201 123.443 121.223 0.033 0.000 2.265 98 L HA 0.463 4.803 4.340 -0.000 0.000 0.215 98 L C 1.665 178.571 176.870 0.060 0.000 1.117 98 L CA 2.499 57.363 54.840 0.040 0.000 0.782 98 L CB -0.592 41.489 42.059 0.036 0.000 0.914 98 L HN 1.751 nan 8.230 nan 0.000 0.441 99 G N -0.480 108.358 108.800 0.063 0.000 2.698 99 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.233 99 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.233 99 G C -0.205 174.752 174.900 0.096 0.000 1.352 99 G CA 0.147 45.294 45.100 0.079 0.000 0.879 99 G HN 0.958 nan 8.290 nan 0.000 0.567 100 I N -3.199 117.426 120.570 0.093 0.000 3.457 100 I HA 1.006 5.176 4.170 -0.000 0.000 0.307 100 I C 0.140 176.278 176.117 0.034 0.000 1.138 100 I CA -0.804 60.541 61.300 0.075 0.000 0.974 100 I CB 1.673 39.738 38.000 0.108 0.000 1.324 100 I HN 1.918 nan 8.210 nan 0.000 0.485 101 A N 0.994 123.808 122.820 -0.010 0.000 2.430 101 A HA 0.849 5.169 4.320 -0.000 0.000 0.300 101 A C -1.318 176.212 177.584 -0.090 0.000 1.124 101 A CA -0.717 51.263 52.037 -0.095 0.000 0.766 101 A CB 1.814 20.679 19.000 -0.225 0.000 1.328 101 A HN 0.558 nan 8.150 nan 0.000 0.424 102 V N 1.558 121.400 119.914 -0.119 0.000 2.417 102 V HA 0.569 4.689 4.120 -0.000 0.000 0.291 102 V C 0.157 176.186 176.094 -0.108 0.000 1.024 102 V CA -0.217 62.029 62.300 -0.090 0.000 0.861 102 V CB 1.119 32.894 31.823 -0.080 0.000 0.985 102 V HN 1.109 nan 8.190 nan 0.000 0.436 103 V N 2.700 122.566 119.914 -0.080 0.000 3.204 103 V HA 0.936 5.056 4.120 -0.000 0.000 0.316 103 V C -0.219 175.848 176.094 -0.045 0.000 1.160 103 V CA -0.600 61.656 62.300 -0.074 0.000 1.044 103 V CB 2.372 34.156 31.823 -0.065 0.000 1.136 103 V HN 0.735 nan 8.190 nan 0.000 0.455 104 S N -0.305 115.378 115.700 -0.029 0.000 2.546 104 S HA 0.863 5.333 4.470 -0.000 0.000 0.274 104 S C -0.442 174.168 174.600 0.016 0.000 1.121 104 S CA -0.195 58.001 58.200 -0.007 0.000 0.887 104 S CB 1.826 65.022 63.200 -0.007 0.000 1.094 104 S HN 1.333 nan 8.310 nan 0.000 0.474 105 T N -0.474 114.090 114.554 0.016 0.000 2.661 105 T HA 0.326 4.676 4.350 -0.000 0.000 0.305 105 T C 0.404 175.110 174.700 0.011 0.000 1.535 105 T CA -0.186 61.927 62.100 0.022 0.000 1.000 105 T CB 0.767 69.648 68.868 0.021 0.000 1.811 105 T HN 0.395 nan 8.240 nan 0.000 0.471 106 S N 0.207 115.911 115.700 0.006 0.000 2.672 106 S HA 0.014 4.484 4.470 -0.000 0.000 0.250 106 S C 0.730 175.331 174.600 0.001 0.000 0.975 106 S CA 1.067 59.267 58.200 -0.000 0.000 0.971 106 S CB -0.440 62.757 63.200 -0.005 0.000 0.765 106 S HN 0.383 nan 8.310 nan 0.000 0.543 107 K N -0.225 120.177 120.400 0.003 0.000 2.582 107 K HA 0.328 4.648 4.320 -0.000 0.000 0.204 107 K C 0.547 177.150 176.600 0.005 0.000 1.221 107 K CA 0.560 56.849 56.287 0.004 0.000 1.048 107 K CB 0.750 33.252 32.500 0.004 0.000 1.011 107 K HN 0.324 nan 8.250 nan 0.000 0.597 108 G N 0.342 109.145 108.800 0.004 0.000 2.362 108 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.517 108 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.517 108 G C -1.136 173.763 174.900 -0.002 0.000 1.256 108 G CA -0.680 44.421 45.100 0.002 0.000 1.027 108 G HN -0.125 nan 8.290 nan 0.000 0.491 109 V N 2.372 122.281 119.914 -0.008 0.000 2.614 109 V HA 0.668 4.788 4.120 -0.000 0.000 0.291 109 V C 0.928 177.015 176.094 -0.011 0.000 1.049 109 V CA 1.009 63.299 62.300 -0.016 0.000 1.038 109 V CB 0.883 32.688 31.823 -0.029 0.000 0.980 109 V HN 1.405 nan 8.190 nan 0.000 0.481 110 M N 2.999 122.592 119.600 -0.013 0.000 2.949 110 M HA 0.442 4.922 4.480 -0.000 0.000 0.270 110 M C -0.527 175.769 176.300 -0.006 0.000 1.221 110 M CA -0.605 54.693 55.300 -0.003 0.000 0.818 110 M CB 1.495 34.096 32.600 0.002 0.000 1.635 110 M HN 0.625 nan 8.290 nan 0.000 0.492 111 T N -0.526 114.033 114.554 0.009 0.000 2.898 111 T HA 0.199 4.549 4.350 -0.000 0.000 0.301 111 T C 0.979 175.678 174.700 -0.003 0.000 1.049 111 T CA 0.436 62.542 62.100 0.009 0.000 1.095 111 T CB 0.402 69.293 68.868 0.039 0.000 0.976 111 T HN 0.703 nan 8.240 nan 0.000 0.539 112 D N 3.008 123.399 120.400 -0.016 0.000 2.133 112 D HA -0.267 4.373 4.640 -0.000 0.000 0.195 112 D C 1.799 178.099 176.300 0.000 0.000 0.997 112 D CA 1.412 55.401 54.000 -0.019 0.000 0.840 112 D CB -0.298 40.483 40.800 -0.033 0.000 0.947 112 D HN 0.756 nan 8.370 nan 0.000 0.452 113 R N 1.088 121.596 120.500 0.013 0.000 2.082 113 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 113 R C 2.720 179.027 176.300 0.013 0.000 1.136 113 R CA 1.729 57.839 56.100 0.017 0.000 0.935 113 R CB -0.813 29.503 30.300 0.026 0.000 0.842 113 R HN 0.306 nan 8.270 nan 0.000 0.430 114 A N 1.603 124.432 122.820 0.014 0.000 1.933 114 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 114 A C 2.485 180.073 177.584 0.007 0.000 1.175 114 A CA 1.545 53.589 52.037 0.011 0.000 0.628 114 A CB -0.646 18.363 19.000 0.014 0.000 0.814 114 A HN 0.431 nan 8.150 nan 0.000 0.444 115 A N 0.143 122.966 122.820 0.004 0.000 1.859 115 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 115 A C 2.218 179.804 177.584 0.003 0.000 1.198 115 A CA 1.772 53.810 52.037 0.002 0.000 0.629 115 A CB -0.635 18.363 19.000 -0.004 0.000 0.830 115 A HN 0.545 nan 8.150 nan 0.000 0.446 116 R N -1.042 119.461 120.500 0.004 0.000 2.119 116 R HA -0.237 4.103 4.340 -0.000 0.000 0.246 116 R C 2.558 178.862 176.300 0.007 0.000 1.146 116 R CA 1.960 58.064 56.100 0.006 0.000 0.962 116 R CB -0.329 29.976 30.300 0.009 0.000 0.863 116 R HN 0.787 nan 8.270 nan 0.000 0.442 117 Q N -0.219 119.585 119.800 0.007 0.000 2.137 117 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 117 Q C 1.890 177.893 176.000 0.005 0.000 0.960 117 Q CA 1.098 56.905 55.803 0.007 0.000 0.847 117 Q CB 0.066 28.808 28.738 0.007 0.000 0.915 117 Q HN 0.375 nan 8.270 nan 0.000 0.448 118 A N -0.022 122.802 122.820 0.005 0.000 2.225 118 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 118 A C 1.426 179.012 177.584 0.003 0.000 1.164 118 A CA 1.077 53.116 52.037 0.004 0.000 0.710 118 A CB -0.783 18.219 19.000 0.004 0.000 0.780 118 A HN 0.607 nan 8.150 nan 0.000 0.473 119 G N -1.534 107.269 108.800 0.004 0.000 2.176 119 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.252 119 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.252 119 G C -0.113 174.789 174.900 0.003 0.000 1.024 119 G CA 0.448 45.550 45.100 0.004 0.000 0.755 119 G HN 0.525 nan 8.290 nan 0.000 0.507 120 L N -0.229 120.996 121.223 0.004 0.000 2.342 120 L HA 0.780 5.120 4.340 -0.000 0.000 0.271 120 L C 1.184 178.058 176.870 0.007 0.000 1.008 120 L CA -0.697 54.146 54.840 0.004 0.000 0.818 120 L CB 1.760 43.821 42.059 0.003 0.000 1.296 120 L HN 0.195 nan 8.230 nan 0.000 0.427 121 G N 0.053 108.860 108.800 0.010 0.000 2.557 121 G HA2 0.723 4.683 3.960 -0.000 0.000 0.292 121 G HA3 0.723 4.683 3.960 -0.000 0.000 0.292 121 G C -0.285 174.632 174.900 0.028 0.000 1.237 121 G CA 0.122 45.234 45.100 0.019 0.000 0.978 121 G HN 0.905 nan 8.290 nan 0.000 0.498 122 G N -1.499 107.330 108.800 0.049 0.000 2.340 122 G HA2 0.402 4.362 3.960 -0.000 0.000 0.299 122 G HA3 0.402 4.362 3.960 -0.000 0.000 0.299 122 G C -1.428 173.531 174.900 0.099 0.000 1.291 122 G CA -0.607 44.539 45.100 0.077 0.000 0.841 122 G HN 0.682 nan 8.290 nan 0.000 0.500 123 E N 0.784 121.041 120.200 0.095 0.000 2.104 123 E HA 0.304 4.654 4.350 -0.000 0.000 0.278 123 E C 0.476 177.028 176.600 -0.079 0.000 1.127 123 E CA -0.460 55.936 56.400 -0.006 0.000 0.897 123 E CB 0.113 29.832 29.700 0.032 0.000 1.043 123 E HN 0.268 nan 8.360 nan 0.000 0.410 124 I N 7.744 128.235 120.570 -0.132 0.000 2.453 124 I HA -0.079 4.091 4.170 -0.000 0.000 0.300 124 I C 1.155 177.164 176.117 -0.181 0.000 1.159 124 I CA 0.021 61.211 61.300 -0.184 0.000 1.379 124 I CB -0.826 37.033 38.000 -0.236 0.000 1.460 124 I HN 0.699 nan 8.210 nan 0.000 0.601 125 I N 5.093 125.572 120.570 -0.151 0.000 2.072 125 I HA -0.153 4.017 4.170 -0.000 0.000 0.235 125 I C 1.151 177.189 176.117 -0.132 0.000 1.058 125 I CA 1.333 62.560 61.300 -0.123 0.000 1.320 125 I CB -0.637 37.305 38.000 -0.096 0.000 1.047 125 I HN 0.662 nan 8.210 nan 0.000 0.397 126 C N -1.826 117.377 119.300 -0.162 0.000 3.086 126 C HA 0.526 4.986 4.460 -0.000 0.000 0.311 126 C C -0.523 174.347 174.990 -0.198 0.000 1.260 126 C CA -1.292 57.645 59.018 -0.135 0.000 1.426 126 C CB 0.442 28.138 27.740 -0.074 0.000 1.826 126 C HN 0.304 nan 8.230 nan 0.000 0.474 127 Y N 2.634 122.892 120.300 -0.070 0.000 2.640 127 Y HA 0.261 4.811 4.550 -0.000 0.000 0.355 127 Y C 1.598 177.434 175.900 -0.107 0.000 1.088 127 Y CA 0.116 58.173 58.100 -0.072 0.000 1.443 127 Y CB 0.488 38.916 38.460 -0.053 0.000 1.224 127 Y HN 0.620 nan 8.280 nan 0.000 0.516 128 V N 2.213 122.094 119.914 -0.055 0.000 2.469 128 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 128 V C 1.494 177.481 176.094 -0.178 0.000 1.064 128 V CA 1.625 63.796 62.300 -0.215 0.000 1.066 128 V CB -0.820 30.730 31.823 -0.454 0.000 0.667 128 V HN 0.772 nan 8.190 nan 0.000 0.461 129 A N 0.000 122.784 122.820 -0.060 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 129 A CB 0.000 19.016 19.000 0.027 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486