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 3cxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc 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 -0.005 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 L N 0.136 121.278 121.223 -0.136 0.000 2.189 2 L HA -0.073 4.267 4.340 -0.001 0.000 0.214 2 L C 2.170 178.945 176.870 -0.158 0.000 1.097 2 L CA 1.799 56.548 54.840 -0.153 0.000 0.764 2 L CB -0.836 41.059 42.059 -0.274 0.000 0.900 2 L HN 0.665 nan 8.230 nan 0.000 0.436 3 F N 0.095 120.053 119.950 0.014 0.000 2.146 3 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 3 F C 2.488 178.284 175.800 -0.007 0.000 1.096 3 F CA 0.825 58.821 58.000 -0.007 0.000 1.275 3 F CB -0.216 38.762 39.000 -0.035 0.000 1.008 3 F HN 0.001 nan 8.300 nan 0.000 0.480 4 E N 0.367 120.637 120.200 0.118 0.000 2.072 4 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 4 E C 1.978 178.659 176.600 0.134 0.000 0.982 4 E CA 0.632 57.088 56.400 0.093 0.000 0.803 4 E CB -0.636 28.841 29.700 -0.373 0.000 0.755 4 E HN 0.194 nan 8.360 nan 0.000 0.453 5 L N 0.651 121.952 121.223 0.130 0.000 1.990 5 L HA -0.102 4.238 4.340 -0.001 0.000 0.213 5 L C 2.092 178.993 176.870 0.051 0.000 1.072 5 L CA 2.530 57.440 54.840 0.116 0.000 0.755 5 L CB -1.176 40.982 42.059 0.164 0.000 0.889 5 L HN 0.199 nan 8.230 nan 0.000 0.432 6 G N -0.918 107.922 108.800 0.067 0.000 2.446 6 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.217 6 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.217 6 G C 1.738 176.675 174.900 0.061 0.000 1.168 6 G CA 0.967 46.105 45.100 0.063 0.000 0.771 6 G HN 0.484 nan 8.290 nan 0.000 0.551 7 K N -0.364 120.093 120.400 0.095 0.000 2.057 7 K HA 0.025 4.345 4.320 -0.001 0.000 0.207 7 K C 2.621 179.255 176.600 0.057 0.000 1.049 7 K CA 1.180 57.517 56.287 0.084 0.000 0.931 7 K CB -0.219 32.369 32.500 0.146 0.000 0.714 7 K HN 0.311 nan 8.250 nan 0.000 0.440 8 M N 0.334 119.969 119.600 0.059 0.000 2.117 8 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 8 M C 2.105 178.380 176.300 -0.042 0.000 1.065 8 M CA 1.541 56.830 55.300 -0.019 0.000 1.114 8 M CB -0.237 32.296 32.600 -0.112 0.000 1.361 8 M HN 0.180 nan 8.290 nan 0.000 0.408 9 I N 0.127 120.663 120.570 -0.056 0.000 2.226 9 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 9 I C 2.460 178.557 176.117 -0.034 0.000 1.100 9 I CA 0.850 62.095 61.300 -0.092 0.000 1.374 9 I CB -0.467 37.465 38.000 -0.114 0.000 1.057 9 I HN 0.364 nan 8.210 nan 0.000 0.413 10 L N 0.939 122.154 121.223 -0.014 0.000 2.012 10 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 10 L C 2.462 179.290 176.870 -0.069 0.000 1.073 10 L CA 2.086 56.914 54.840 -0.021 0.000 0.748 10 L CB -0.823 41.221 42.059 -0.024 0.000 0.891 10 L HN 0.386 nan 8.230 nan 0.000 0.431 11 Q N -0.646 119.075 119.800 -0.132 0.000 2.084 11 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 11 Q C 2.028 177.989 176.000 -0.065 0.000 0.978 11 Q CA 1.564 57.205 55.803 -0.271 0.000 0.844 11 Q CB 0.016 28.427 28.738 -0.545 0.000 0.898 11 Q HN 0.529 nan 8.270 nan 0.000 0.426 12 E N 0.323 120.536 120.200 0.021 0.000 2.076 12 E HA -0.052 4.298 4.350 -0.001 0.000 0.190 12 E C 1.322 177.952 176.600 0.049 0.000 0.979 12 E CA 1.168 57.623 56.400 0.093 0.000 0.807 12 E CB -0.064 29.663 29.700 0.046 0.000 0.761 12 E HN 0.417 nan 8.360 nan 0.000 0.454 16 K N 1.315 121.717 120.400 0.003 0.000 2.123 16 K HA 0.298 4.618 4.320 -0.001 0.000 0.259 16 K C -0.634 175.968 176.600 0.002 0.000 0.960 16 K CA -0.925 55.346 56.287 -0.028 0.000 0.872 16 K CB 1.692 34.140 32.500 -0.086 0.000 1.079 16 K HN 0.101 nan 8.250 nan 0.000 0.440 17 N N 3.625 122.308 118.700 -0.028 0.000 2.417 17 N HA -0.030 4.710 4.740 -0.001 0.000 0.272 17 N C -1.859 173.667 175.510 0.026 0.000 1.304 17 N CA -0.984 52.067 53.050 0.001 0.000 0.906 17 N CB 0.758 39.242 38.487 -0.006 0.000 1.135 17 N HN 0.213 nan 8.380 nan 0.000 0.483 18 P HA -0.165 nan 4.420 nan 0.000 0.216 18 P C 0.846 178.229 177.300 0.139 0.000 1.157 18 P CA 1.818 65.016 63.100 0.164 0.000 0.880 18 P CB 0.145 31.910 31.700 0.109 0.000 0.791 19 A N -0.482 122.393 122.820 0.092 0.000 1.873 19 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 19 A C 2.310 179.946 177.584 0.086 0.000 1.186 19 A CA 1.886 53.980 52.037 0.095 0.000 0.616 19 A CB -1.202 17.850 19.000 0.087 0.000 0.823 19 A HN 0.109 nan 8.150 nan 0.000 0.442 20 K N -0.387 120.044 120.400 0.052 0.000 2.002 20 K HA -0.107 4.213 4.320 -0.001 0.000 0.209 20 K C 2.188 178.752 176.600 -0.059 0.000 1.048 20 K CA 1.786 58.098 56.287 0.042 0.000 0.930 20 K CB -0.194 32.319 32.500 0.021 0.000 0.714 20 K HN 0.409 nan 8.250 nan 0.000 0.438 21 S N -0.838 114.740 115.700 -0.203 0.000 2.414 21 S HA -0.019 4.451 4.470 -0.001 0.000 0.227 21 S C 0.925 175.195 174.600 -0.550 0.000 1.022 21 S CA 0.728 58.630 58.200 -0.495 0.000 0.958 21 S CB 0.017 62.564 63.200 -1.088 0.000 0.797 21 S HN 0.389 nan 8.310 nan 0.000 0.493 22 Y N -0.382 119.959 120.300 0.068 0.000 2.563 22 Y HA 0.348 4.897 4.550 -0.001 0.000 0.250 22 Y C 2.135 178.080 175.900 0.075 0.000 1.126 22 Y CA -0.341 57.796 58.100 0.063 0.000 1.231 22 Y CB -0.067 38.381 38.460 -0.020 0.000 1.288 22 Y HN 0.251 nan 8.280 nan 0.000 0.537 23 G N 0.990 109.896 108.800 0.176 0.000 2.443 23 G HA2 0.163 4.123 3.960 -0.001 0.000 0.219 23 G HA3 0.163 4.123 3.960 -0.001 0.000 0.219 23 G C 0.533 175.529 174.900 0.160 0.000 1.131 23 G CA 0.810 46.002 45.100 0.152 0.000 0.775 23 G HN 0.288 nan 8.290 nan 0.000 0.547 24 A N -1.118 121.800 122.820 0.165 0.000 2.741 24 A HA 0.577 4.896 4.320 -0.001 0.000 0.298 24 A C -1.787 175.886 177.584 0.147 0.000 1.153 24 A CA -0.499 51.639 52.037 0.168 0.000 0.816 24 A CB 0.450 19.586 19.000 0.227 0.000 1.396 24 A HN 0.320 nan 8.150 nan 0.000 0.407 25 Y N 1.683 122.007 120.300 0.041 0.000 2.433 25 Y HA 0.537 5.087 4.550 -0.001 0.000 0.337 25 Y C 0.730 176.631 175.900 0.002 0.000 1.026 25 Y CA 0.591 58.693 58.100 0.003 0.000 1.037 25 Y CB 1.680 40.155 38.460 0.026 0.000 1.245 25 Y HN 1.990 nan 8.280 nan 0.000 0.443 26 G N 2.463 111.032 108.800 -0.385 0.000 2.578 26 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.275 26 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.275 26 G C 0.583 175.413 174.900 -0.115 0.000 1.271 26 G CA 0.132 44.969 45.100 -0.438 0.000 0.941 26 G HN 0.993 nan 8.290 nan 0.000 0.564 27 c N 0.620 119.158 118.600 -0.104 0.000 2.791 27 c HA 0.324 4.893 4.570 -0.001 0.000 0.270 27 c C 1.978 176.115 174.090 0.080 0.000 1.257 27 c CA 0.645 57.000 56.329 0.042 0.000 1.699 27 c CB -1.090 41.435 42.510 0.025 0.000 1.904 27 c HN 0.609 nan 8.230 nan 0.000 0.603 28 N N -1.047 117.709 118.700 0.094 0.000 2.211 28 N HA 0.082 4.822 4.740 -0.001 0.000 0.216 28 N C -0.334 175.240 175.510 0.107 0.000 1.240 28 N CA 0.175 53.288 53.050 0.104 0.000 0.895 28 N CB 0.451 39.029 38.487 0.151 0.000 1.102 28 N HN 0.325 nan 8.380 nan 0.000 0.498 29 c N 2.188 120.880 118.600 0.153 0.000 2.373 29 c HA 0.743 5.313 4.570 -0.001 0.000 0.354 29 c C 1.252 175.435 174.090 0.155 0.000 1.249 29 c CA -0.174 56.252 56.329 0.162 0.000 1.784 29 c CB -0.259 42.408 42.510 0.261 0.000 2.408 29 c HN 0.643 nan 8.230 nan 0.000 0.542 30 G N 2.693 111.566 108.800 0.121 0.000 2.306 30 G HA2 0.192 4.152 3.960 -0.001 0.000 0.262 30 G HA3 0.192 4.152 3.960 -0.001 0.000 0.262 30 G C -0.413 174.542 174.900 0.091 0.000 1.263 30 G CA -0.118 45.051 45.100 0.114 0.000 1.088 30 G HN 1.315 nan 8.290 nan 0.000 0.489 31 V N -1.255 118.707 119.914 0.080 0.000 3.698 31 V HA 0.719 4.838 4.120 -0.001 0.000 0.280 31 V C 1.900 178.024 176.094 0.051 0.000 0.995 31 V CA 0.322 62.658 62.300 0.061 0.000 1.000 31 V CB 0.111 31.963 31.823 0.049 0.000 1.248 31 V HN 2.024 nan 8.190 nan 0.000 0.429 32 L N 0.402 121.646 121.223 0.035 0.000 3.548 32 L HA -0.151 4.188 4.340 -0.001 0.000 0.443 32 L C 1.075 177.955 176.870 0.018 0.000 1.286 32 L CA 0.113 54.967 54.840 0.023 0.000 0.863 32 L CB -2.314 39.758 42.059 0.021 0.000 1.734 32 L HN 1.805 nan 8.230 nan 0.000 0.873 33 G N 0.239 109.046 108.800 0.011 0.000 2.574 33 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.295 33 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.295 33 G C 0.153 175.039 174.900 -0.023 0.000 1.300 33 G CA 0.755 45.846 45.100 -0.014 0.000 0.944 33 G HN 0.523 nan 8.290 nan 0.000 0.551 34 R N -0.532 119.931 120.500 -0.061 0.000 2.797 34 R HA 0.699 5.039 4.340 -0.001 0.000 0.251 34 R C 0.454 176.769 176.300 0.025 0.000 1.107 34 R CA -0.092 55.969 56.100 -0.065 0.000 1.084 34 R CB 1.506 31.627 30.300 -0.298 0.000 1.205 34 R HN 1.217 nan 8.270 nan 0.000 0.515 35 G N -1.120 107.750 108.800 0.117 0.000 2.660 35 G HA2 0.442 4.402 3.960 -0.001 0.000 0.290 35 G HA3 0.442 4.402 3.960 -0.001 0.000 0.290 35 G C -1.446 173.569 174.900 0.191 0.000 1.432 35 G CA -0.817 44.361 45.100 0.130 0.000 0.807 35 G HN 0.556 nan 8.290 nan 0.000 0.485 36 K N 0.633 121.100 120.400 0.112 0.000 2.466 36 K HA 0.462 4.782 4.320 -0.001 0.000 0.278 36 K C -2.358 174.223 176.600 -0.032 0.000 1.048 36 K CA -0.478 55.830 56.287 0.035 0.000 1.088 36 K CB -0.737 31.763 32.500 0.001 0.000 0.884 36 K HN 0.411 nan 8.250 nan 0.000 0.478 37 P HA 0.095 nan 4.420 nan 0.000 0.268 37 P C 0.214 177.387 177.300 -0.212 0.000 1.204 37 P CA -0.409 62.608 63.100 -0.138 0.000 0.768 37 P CB 1.047 32.629 31.700 -0.197 0.000 0.842 38 K N 1.811 122.003 120.400 -0.346 0.000 2.167 38 K HA 0.021 4.341 4.320 -0.001 0.000 0.203 38 K C 0.641 177.037 176.600 -0.341 0.000 1.052 38 K CA 1.432 57.382 56.287 -0.561 0.000 0.956 38 K CB -0.348 31.315 32.500 -1.395 0.000 0.735 38 K HN 0.661 nan 8.250 nan 0.000 0.451 39 D N -3.033 117.253 120.400 -0.190 0.000 2.851 39 D HA 0.232 4.872 4.640 -0.001 0.000 0.339 39 D C 0.617 176.918 176.300 0.003 0.000 1.347 39 D CA -0.043 53.940 54.000 -0.028 0.000 0.888 39 D CB 0.055 40.921 40.800 0.111 0.000 1.431 39 D HN -0.154 nan 8.370 nan 0.000 0.509 40 A N -0.079 122.760 122.820 0.032 0.000 1.858 40 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 40 A C 2.008 179.607 177.584 0.025 0.000 1.190 40 A CA 2.865 54.912 52.037 0.017 0.000 0.617 40 A CB -1.500 17.515 19.000 0.025 0.000 0.827 40 A HN 0.621 nan 8.150 nan 0.000 0.443 41 T N -0.112 114.474 114.554 0.053 0.000 2.624 41 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 41 T C 1.750 176.467 174.700 0.028 0.000 1.041 41 T CA 1.933 64.036 62.100 0.006 0.000 1.159 41 T CB -0.507 68.292 68.868 -0.115 0.000 0.863 41 T HN 0.590 nan 8.240 nan 0.000 0.434 42 D N 0.393 120.879 120.400 0.144 0.000 2.149 42 D HA -0.080 4.560 4.640 -0.001 0.000 0.198 42 D C 2.311 178.660 176.300 0.081 0.000 0.990 42 D CA 1.011 55.102 54.000 0.152 0.000 0.839 42 D CB -0.212 40.623 40.800 0.060 0.000 0.948 42 D HN 0.245 nan 8.370 nan 0.000 0.460 43 R N -0.593 119.920 120.500 0.022 0.000 2.096 43 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 43 R C 2.403 178.741 176.300 0.063 0.000 1.127 43 R CA 1.386 57.486 56.100 0.001 0.000 0.968 43 R CB -0.417 29.837 30.300 -0.076 0.000 0.861 43 R HN 0.270 nan 8.270 nan 0.000 0.440 44 c N -0.500 118.112 118.600 0.019 0.000 2.398 44 c HA -0.192 4.377 4.570 -0.001 0.000 0.276 44 c C 2.834 176.934 174.090 0.017 0.000 1.222 44 c CA 0.621 56.946 56.329 -0.008 0.000 1.746 44 c CB -1.010 41.449 42.510 -0.085 0.000 2.039 44 c HN 0.670 nan 8.230 nan 0.000 0.470 45 c N -1.118 117.496 118.600 0.024 0.000 2.435 45 c HA -0.091 4.479 4.570 -0.001 0.000 0.279 45 c C 2.481 176.635 174.090 0.107 0.000 1.321 45 c CA 0.773 57.125 56.329 0.039 0.000 1.752 45 c CB -1.657 40.885 42.510 0.053 0.000 1.959 45 c HN 0.724 nan 8.230 nan 0.000 0.500 46 Y N 1.484 121.780 120.300 -0.006 0.000 2.114 46 Y HA -0.208 4.342 4.550 -0.001 0.000 0.284 46 Y C 2.450 178.339 175.900 -0.018 0.000 1.143 46 Y CA 1.928 60.021 58.100 -0.012 0.000 1.135 46 Y CB -0.388 38.063 38.460 -0.016 0.000 0.980 46 Y HN 0.070 nan 8.280 nan 0.000 0.499 47 V N 0.735 120.829 119.914 0.300 0.000 2.332 47 V HA -0.375 3.745 4.120 -0.001 0.000 0.248 47 V C 2.463 178.580 176.094 0.039 0.000 1.055 47 V CA 2.413 64.813 62.300 0.167 0.000 1.038 47 V CB -0.995 30.900 31.823 0.120 0.000 0.651 47 V HN 0.628 nan 8.190 nan 0.000 0.450 48 H N 0.513 119.519 119.070 -0.106 0.000 2.321 48 H HA -0.179 4.376 4.556 -0.000 0.000 0.300 48 H C 2.446 177.539 175.328 -0.391 0.000 1.087 48 H CA 2.098 57.993 56.048 -0.254 0.000 1.319 48 H CB 0.176 29.759 29.762 -0.299 0.000 1.379 48 H HN 0.380 nan 8.280 nan 0.000 0.501 49 K N -0.230 119.985 120.400 -0.308 0.000 2.097 49 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 49 K C 2.554 179.016 176.600 -0.230 0.000 1.049 49 K CA 1.307 57.386 56.287 -0.347 0.000 0.933 49 K CB -0.024 32.346 32.500 -0.215 0.000 0.717 49 K HN 0.284 nan 8.250 nan 0.000 0.442 50 c N 0.068 118.542 118.600 -0.210 0.000 2.425 50 c HA -0.140 4.430 4.570 -0.001 0.000 0.277 50 c C 2.953 177.001 174.090 -0.070 0.000 1.280 50 c CA 0.179 56.427 56.329 -0.135 0.000 1.744 50 c CB -0.829 41.619 42.510 -0.103 0.000 1.989 50 c HN 0.674 nan 8.230 nan 0.000 0.491 51 c N -0.070 118.478 118.600 -0.086 0.000 2.432 51 c HA -0.139 4.430 4.570 -0.001 0.000 0.277 51 c C 2.632 176.755 174.090 0.054 0.000 1.249 51 c CA 1.024 57.335 56.329 -0.030 0.000 1.725 51 c CB -1.506 40.976 42.510 -0.048 0.000 2.028 51 c HN 0.651 nan 8.230 nan 0.000 0.477 52 Y N 1.601 121.770 120.300 -0.219 0.000 2.207 52 Y HA -0.003 4.546 4.550 -0.001 0.000 0.287 52 Y C 1.890 177.717 175.900 -0.122 0.000 1.156 52 Y CA 0.777 58.762 58.100 -0.192 0.000 1.182 52 Y CB -1.040 37.282 38.460 -0.230 0.000 0.979 52 Y HN 0.477 nan 8.280 nan 0.000 0.521 58 L N 2.028 123.233 121.223 -0.030 0.000 2.483 58 L HA 0.208 4.548 4.340 -0.001 0.000 0.275 58 L C 0.362 177.202 176.870 -0.049 0.000 1.220 58 L CA 0.513 55.320 54.840 -0.055 0.000 0.833 58 L CB 0.652 42.648 42.059 -0.105 0.000 1.102 58 L HN 0.022 nan 8.230 nan 0.000 0.490 59 T N 0.406 114.932 114.554 -0.047 0.000 3.172 59 T HA 0.532 4.882 4.350 -0.001 0.000 0.320 59 T C 0.181 174.860 174.700 -0.035 0.000 1.085 59 T CA 0.217 62.295 62.100 -0.037 0.000 1.052 59 T CB 1.172 70.024 68.868 -0.026 0.000 1.107 59 T HN 0.951 nan 8.240 nan 0.000 0.458 60 G N 2.407 111.187 108.800 -0.033 0.000 2.201 60 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.212 60 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.212 60 G C 0.596 175.479 174.900 -0.028 0.000 0.994 60 G CA 0.297 45.381 45.100 -0.026 0.000 0.644 60 G HN 1.906 nan 8.290 nan 0.000 0.508 68 P HA -0.162 nan 4.420 nan 0.000 0.220 68 P C 1.129 178.303 177.300 -0.209 0.000 1.144 68 P CA 1.578 64.397 63.100 -0.469 0.000 0.800 68 P CB 0.337 31.275 31.700 -1.270 0.000 0.772 69 K N 0.189 120.520 120.400 -0.116 0.000 2.099 69 K HA 0.128 4.448 4.320 -0.001 0.000 0.203 69 K C 2.324 178.891 176.600 -0.056 0.000 1.047 69 K CA 1.819 58.078 56.287 -0.046 0.000 0.963 69 K CB -1.406 nan 32.500 nan 0.000 0.759 69 K HN 0.297 nan 8.250 nan 0.000 0.451 70 K N 1.224 121.605 120.400 -0.032 0.000 2.276 70 K HA 0.116 4.436 4.320 -0.001 0.000 0.198 70 K C 0.585 177.211 176.600 0.044 0.000 1.052 70 K CA 0.577 56.864 56.287 -0.000 0.000 0.984 70 K CB -0.168 32.337 32.500 0.008 0.000 0.836 70 K HN 0.464 nan 8.250 nan 0.000 0.490 71 D N 1.794 122.220 120.400 0.043 0.000 2.363 71 D HA 0.109 4.748 4.640 -0.001 0.000 0.263 71 D C -0.115 176.262 176.300 0.129 0.000 1.258 71 D CA 0.137 54.186 54.000 0.083 0.000 0.907 71 D CB 0.546 41.392 40.800 0.076 0.000 1.107 71 D HN 0.277 nan 8.370 nan 0.000 0.495 72 R N 1.900 122.463 120.500 0.105 0.000 2.615 72 R HA 0.420 4.760 4.340 -0.001 0.000 0.270 72 R C -0.270 176.089 176.300 0.098 0.000 1.081 72 R CA -0.433 55.689 56.100 0.037 0.000 1.154 72 R CB 0.716 31.043 30.300 0.045 0.000 1.063 72 R HN 0.483 nan 8.270 nan 0.000 0.519 73 Y N -3.009 117.365 120.300 0.124 0.000 2.705 73 Y HA 0.503 5.053 4.550 -0.000 0.000 0.332 73 Y C -0.893 175.092 175.900 0.142 0.000 1.221 73 Y CA -1.316 56.852 58.100 0.113 0.000 1.059 73 Y CB 1.127 39.652 38.460 0.108 0.000 1.298 73 Y HN 0.437 nan 8.280 nan 0.000 0.459 74 S N 0.743 116.687 115.700 0.408 0.000 2.501 74 S HA 0.812 5.282 4.470 -0.001 0.000 0.301 74 S C -1.495 173.371 174.600 0.444 0.000 1.096 74 S CA -0.339 58.024 58.200 0.272 0.000 1.063 74 S CB 0.484 63.767 63.200 0.138 0.000 1.042 74 S HN 1.003 nan 8.310 nan 0.000 0.494 75 Y N 0.276 120.704 120.300 0.213 0.000 2.638 75 Y HA 0.792 5.342 4.550 -0.000 0.000 0.335 75 Y C -0.945 175.053 175.900 0.164 0.000 1.155 75 Y CA -0.985 57.241 58.100 0.210 0.000 1.046 75 Y CB 0.689 39.322 38.460 0.289 0.000 1.303 75 Y HN 0.472 nan 8.280 nan 0.000 0.460 76 S N 1.122 116.993 115.700 0.285 0.000 2.634 76 S HA 0.365 4.834 4.470 -0.001 0.000 0.296 76 S C -2.120 172.725 174.600 0.408 0.000 1.104 76 S CA -0.769 57.532 58.200 0.170 0.000 0.920 76 S CB 1.832 65.110 63.200 0.129 0.000 1.111 76 S HN 0.837 nan 8.310 nan 0.000 0.493 77 W N 2.001 123.348 121.300 0.077 0.000 2.278 77 W HA 0.582 5.241 4.660 -0.000 0.000 0.317 77 W C -0.840 175.717 176.519 0.064 0.000 1.030 77 W CA -0.673 56.739 57.345 0.111 0.000 1.334 77 W CB 0.273 29.779 29.460 0.077 0.000 1.215 77 W HN 0.714 nan 8.180 nan 0.000 0.405 78 K N 4.257 124.596 120.400 -0.102 0.000 2.463 78 K HA 0.278 4.598 4.320 -0.001 0.000 0.255 78 K C -0.146 176.264 176.600 -0.316 0.000 0.942 78 K CA -0.012 56.182 56.287 -0.154 0.000 0.814 78 K CB 1.094 33.568 32.500 -0.043 0.000 1.122 78 K HN 0.590 nan 8.250 nan 0.000 0.425 79 D N 1.981 122.199 120.400 -0.303 0.000 2.751 79 D HA -0.200 4.440 4.640 -0.001 0.000 0.233 79 D C -0.236 175.765 176.300 -0.499 0.000 1.149 79 D CA 1.774 55.600 54.000 -0.290 0.000 0.682 79 D CB -1.642 39.051 40.800 -0.179 0.000 1.068 79 D HN 0.852 nan 8.370 nan 0.000 0.429 80 K N -1.153 118.668 120.400 -0.966 0.000 3.077 80 K HA -0.198 4.121 4.320 -0.001 0.000 0.264 80 K C -0.676 175.076 176.600 -1.414 0.000 1.008 80 K CA 1.388 56.687 56.287 -1.646 0.000 0.740 80 K CB -1.899 30.242 32.500 -0.598 0.000 1.273 80 K HN 0.443 nan 8.250 nan 0.000 0.477 81 T N 0.389 114.308 114.554 -1.059 0.000 2.912 81 T HA 0.477 4.826 4.350 -0.001 0.000 0.299 81 T C 0.156 174.806 174.700 -0.083 0.000 1.052 81 T CA -0.759 61.098 62.100 -0.405 0.000 0.996 81 T CB 1.661 70.399 68.868 -0.218 0.000 1.070 81 T HN 0.122 nan 8.240 nan 0.000 0.465 82 I N 2.677 123.349 120.570 0.169 0.000 2.517 82 I HA 0.248 4.417 4.170 -0.001 0.000 0.285 82 I C -0.370 175.857 176.117 0.182 0.000 1.106 82 I CA -0.146 61.337 61.300 0.304 0.000 1.402 82 I CB 0.622 38.703 38.000 0.135 0.000 1.399 82 I HN 0.228 nan 8.210 nan 0.000 0.535 83 V N 6.872 126.947 119.914 0.268 0.000 2.349 83 V HA 0.184 4.303 4.120 -0.001 0.000 0.284 83 V C -0.089 176.142 176.094 0.229 0.000 1.014 83 V CA -0.726 61.676 62.300 0.170 0.000 0.826 83 V CB 1.298 33.192 31.823 0.118 0.000 1.009 83 V HN 0.826 nan 8.190 nan 0.000 0.431 84 c N 4.588 123.282 118.600 0.155 0.000 2.634 84 c HA 0.442 5.011 4.570 -0.001 0.000 0.418 84 c C 1.474 175.648 174.090 0.140 0.000 1.373 84 c CA -0.091 56.332 56.329 0.157 0.000 1.756 84 c CB -0.355 42.172 42.510 0.029 0.000 2.589 84 c HN 1.019 nan 8.230 nan 0.000 0.602 85 G N 2.033 110.941 108.800 0.180 0.000 2.539 85 G HA2 0.294 4.253 3.960 -0.001 0.000 0.258 85 G HA3 0.294 4.253 3.960 -0.001 0.000 0.258 85 G C 0.679 175.627 174.900 0.081 0.000 1.202 85 G CA -0.032 45.145 45.100 0.128 0.000 0.851 85 G HN 0.820 nan 8.290 nan 0.000 0.556 86 E N 0.859 121.094 120.200 0.058 0.000 2.070 86 E HA -0.210 4.139 4.350 -0.001 0.000 0.197 86 E C 1.868 178.488 176.600 0.034 0.000 1.004 86 E CA 1.512 57.933 56.400 0.036 0.000 0.805 86 E CB -0.112 29.606 29.700 0.031 0.000 0.744 86 E HN 0.649 nan 8.360 nan 0.000 0.451 87 N N 0.204 118.936 118.700 0.054 0.000 1.414 87 N HA -0.279 4.461 4.740 -0.001 0.000 0.142 87 N C 0.165 175.695 175.510 0.033 0.000 0.587 87 N CA 2.037 55.123 53.050 0.059 0.000 1.068 87 N CB -1.431 37.099 38.487 0.073 0.000 1.317 87 N HN 0.520 nan 8.380 nan 0.000 0.463 91 c N 0.271 118.848 118.600 -0.038 0.000 2.436 91 c HA -0.064 4.506 4.570 -0.001 0.000 0.277 91 c C 2.337 176.376 174.090 -0.085 0.000 1.241 91 c CA 1.028 57.323 56.329 -0.055 0.000 1.721 91 c CB -1.280 41.202 42.510 -0.046 0.000 2.043 91 c HN 0.231 nan 8.230 nan 0.000 0.472 92 L N 1.394 122.575 121.223 -0.069 0.000 2.079 92 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 92 L C 2.538 179.270 176.870 -0.230 0.000 1.081 92 L CA 2.111 56.885 54.840 -0.110 0.000 0.752 92 L CB -0.872 41.190 42.059 0.004 0.000 0.896 92 L HN 0.449 nan 8.230 nan 0.000 0.433 93 K N -0.347 119.972 120.400 -0.134 0.000 2.057 93 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 93 K C 1.946 178.456 176.600 -0.151 0.000 1.050 93 K CA 1.271 57.477 56.287 -0.135 0.000 0.935 93 K CB -0.000 32.464 32.500 -0.059 0.000 0.715 93 K HN 0.350 nan 8.250 nan 0.000 0.439 94 E N 1.012 121.144 120.200 -0.112 0.000 2.077 94 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 94 E C 2.110 178.646 176.600 -0.107 0.000 0.989 94 E CA 1.038 57.386 56.400 -0.086 0.000 0.800 94 E CB -0.125 29.538 29.700 -0.060 0.000 0.746 94 E HN 0.341 nan 8.360 nan 0.000 0.452 95 L N 0.839 121.961 121.223 -0.167 0.000 1.989 95 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 95 L C 2.719 179.448 176.870 -0.236 0.000 1.071 95 L CA 1.473 56.204 54.840 -0.180 0.000 0.749 95 L CB -0.378 41.536 42.059 -0.241 0.000 0.890 95 L HN 0.353 nan 8.230 nan 0.000 0.431 96 c N 0.500 118.747 118.600 -0.588 0.000 2.413 96 c HA -0.173 4.396 4.570 -0.001 0.000 0.276 96 c C 2.709 176.679 174.090 -0.200 0.000 1.236 96 c CA 1.186 57.109 56.329 -0.676 0.000 1.735 96 c CB -0.845 41.217 42.510 -0.746 0.000 2.031 96 c HN 0.564 nan 8.230 nan 0.000 0.474 97 E N -0.053 120.066 120.200 -0.136 0.000 2.110 97 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 97 E C 2.306 178.910 176.600 0.007 0.000 0.988 97 E CA 1.591 57.961 56.400 -0.050 0.000 0.804 97 E CB -0.819 28.857 29.700 -0.040 0.000 0.745 97 E HN 0.780 nan 8.360 nan 0.000 0.458 98 c N 1.416 120.043 118.600 0.045 0.000 2.413 98 c HA -0.144 4.426 4.570 -0.001 0.000 0.277 98 c C 2.287 176.528 174.090 0.252 0.000 1.228 98 c CA 0.799 57.210 56.329 0.137 0.000 1.731 98 c CB -0.833 41.793 42.510 0.193 0.000 2.042 98 c HN 0.411 nan 8.230 nan 0.000 0.468 99 D N 0.519 121.085 120.400 0.276 0.000 2.117 99 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 99 D C 2.129 178.449 176.300 0.033 0.000 0.987 99 D CA 1.181 55.323 54.000 0.238 0.000 0.829 99 D CB -0.547 40.431 40.800 0.297 0.000 0.961 99 D HN 0.560 nan 8.370 nan 0.000 0.460 100 K N 0.747 121.144 120.400 -0.004 0.000 2.057 100 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 100 K C 1.992 178.575 176.600 -0.028 0.000 1.049 100 K CA 1.335 57.594 56.287 -0.046 0.000 0.931 100 K CB -0.047 32.424 32.500 -0.048 0.000 0.714 100 K HN 0.034 nan 8.250 nan 0.000 0.440 101 A N 0.796 123.615 122.820 -0.002 0.000 1.902 101 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 101 A C 2.225 179.784 177.584 -0.042 0.000 1.181 101 A CA 1.584 53.617 52.037 -0.007 0.000 0.623 101 A CB -0.708 18.303 19.000 0.019 0.000 0.818 101 A HN 0.251 nan 8.150 nan 0.000 0.443 102 V N -0.392 119.481 119.914 -0.068 0.000 2.453 102 V HA -0.085 4.034 4.120 -0.001 0.000 0.247 102 V C 2.773 178.724 176.094 -0.237 0.000 1.048 102 V CA 1.981 64.166 62.300 -0.191 0.000 1.049 102 V CB -0.568 30.979 31.823 -0.459 0.000 0.672 102 V HN 0.590 nan 8.190 nan 0.000 0.457 103 A N -0.079 122.622 122.820 -0.198 0.000 1.902 103 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 103 A C 2.121 179.629 177.584 -0.127 0.000 1.181 103 A CA 2.041 53.966 52.037 -0.187 0.000 0.623 103 A CB -0.558 18.373 19.000 -0.113 0.000 0.818 103 A HN 0.556 nan 8.150 nan 0.000 0.443 104 I N -0.911 119.615 120.570 -0.072 0.000 2.179 104 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 104 I C 2.726 178.808 176.117 -0.057 0.000 1.088 104 I CA 1.348 62.626 61.300 -0.038 0.000 1.357 104 I CB -0.441 37.548 38.000 -0.018 0.000 1.051 104 I HN 0.564 nan 8.210 nan 0.000 0.409 105 c N 1.261 119.815 118.600 -0.077 0.000 2.432 105 c HA -0.155 4.415 4.570 -0.001 0.000 0.277 105 c C 2.782 176.814 174.090 -0.098 0.000 1.249 105 c CA 0.857 57.142 56.329 -0.073 0.000 1.725 105 c CB -1.025 41.441 42.510 -0.073 0.000 2.028 105 c HN 0.394 nan 8.230 nan 0.000 0.477 106 L N 0.452 121.562 121.223 -0.188 0.000 2.046 106 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 106 L C 3.050 179.853 176.870 -0.112 0.000 1.077 106 L CA 1.862 56.550 54.840 -0.254 0.000 0.747 106 L CB -0.898 40.769 42.059 -0.654 0.000 0.896 106 L HN 0.400 nan 8.230 nan 0.000 0.432 107 R N 0.762 121.206 120.500 -0.094 0.000 2.073 107 R HA -0.198 4.142 4.340 -0.001 0.000 0.234 107 R C 2.042 178.342 176.300 0.001 0.000 1.134 107 R CA 1.838 57.925 56.100 -0.023 0.000 0.952 107 R CB -0.199 30.098 30.300 -0.005 0.000 0.850 107 R HN 0.435 nan 8.270 nan 0.000 0.433 108 E N -0.160 120.035 120.200 -0.008 0.000 2.209 108 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 108 E C 0.908 177.517 176.600 0.016 0.000 0.993 108 E CA 0.873 57.275 56.400 0.004 0.000 0.819 108 E CB 0.009 29.706 29.700 -0.004 0.000 0.745 108 E HN 0.387 nan 8.360 nan 0.000 0.477 109 N N 0.207 118.919 118.700 0.019 0.000 2.238 109 N HA 0.088 4.828 4.740 -0.001 0.000 0.222 109 N C 1.201 176.767 175.510 0.094 0.000 1.133 109 N CA -0.008 53.070 53.050 0.046 0.000 0.854 109 N CB 0.581 39.088 38.487 0.033 0.000 1.041 109 N HN 0.165 nan 8.380 nan 0.000 0.510 110 L N 0.389 121.665 121.223 0.088 0.000 2.127 110 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 110 L C 2.252 179.198 176.870 0.128 0.000 1.089 110 L CA 1.107 56.019 54.840 0.119 0.000 0.757 110 L CB -0.415 41.680 42.059 0.060 0.000 0.899 110 L HN 0.211 nan 8.230 nan 0.000 0.434 111 G N -1.076 107.778 108.800 0.089 0.000 2.462 111 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.220 111 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.220 111 G C 1.321 176.281 174.900 0.101 0.000 1.121 111 G CA 1.303 46.451 45.100 0.080 0.000 0.758 111 G HN 0.489 nan 8.290 nan 0.000 0.559 112 T N -3.545 111.082 114.554 0.122 0.000 3.129 112 T HA 0.273 4.622 4.350 -0.001 0.000 0.267 112 T C 0.445 175.254 174.700 0.180 0.000 1.018 112 T CA -0.822 61.353 62.100 0.125 0.000 0.903 112 T CB -0.238 68.689 68.868 0.098 0.000 1.067 112 T HN 0.165 nan 8.240 nan 0.000 0.549 113 Y N 3.062 123.412 120.300 0.084 0.000 2.717 113 Y HA 0.315 4.865 4.550 -0.000 0.000 0.330 113 Y C 0.081 176.074 175.900 0.155 0.000 1.217 113 Y CA -0.210 57.956 58.100 0.109 0.000 1.506 113 Y CB 0.333 38.801 38.460 0.013 0.000 1.268 113 Y HN 0.176 nan 8.280 nan 0.000 0.561 114 N N 5.760 124.390 118.700 -0.116 0.000 2.524 114 N HA 0.156 4.896 4.740 -0.001 0.000 0.261 114 N C 0.104 175.483 175.510 -0.219 0.000 0.998 114 N CA -0.439 52.545 53.050 -0.111 0.000 0.915 114 N CB 1.158 39.501 38.487 -0.239 0.000 1.187 114 N HN 0.774 nan 8.380 nan 0.000 0.507 115 K N 1.666 122.068 120.400 0.003 0.000 2.286 115 K HA -0.190 4.130 4.320 -0.001 0.000 0.203 115 K C 1.523 178.055 176.600 -0.113 0.000 1.045 115 K CA 1.175 57.493 56.287 0.052 0.000 0.935 115 K CB 0.216 32.786 32.500 0.117 0.000 0.737 115 K HN 0.594 nan 8.250 nan 0.000 0.460 116 K N -0.166 120.088 120.400 -0.245 0.000 2.280 116 K HA -0.168 4.152 4.320 -0.001 0.000 0.202 116 K C 1.127 177.551 176.600 -0.293 0.000 1.047 116 K CA 1.411 57.532 56.287 -0.277 0.000 0.942 116 K CB -0.153 32.118 32.500 -0.381 0.000 0.739 116 K HN 0.285 nan 8.250 nan 0.000 0.457 117 Y N 0.718 120.785 120.300 -0.389 0.000 2.490 117 Y HA 0.132 4.682 4.550 -0.001 0.000 0.281 117 Y C 2.463 177.967 175.900 -0.660 0.000 1.174 117 Y CA -0.552 57.158 58.100 -0.649 0.000 1.295 117 Y CB 0.161 37.860 38.460 -1.268 0.000 1.062 117 Y HN 0.047 nan 8.280 nan 0.000 0.522 118 R N 0.657 120.963 120.500 -0.323 0.000 2.171 118 R HA -0.233 4.107 4.340 -0.001 0.000 0.226 118 R C 0.163 176.225 176.300 -0.397 0.000 1.113 118 R CA 2.109 57.996 56.100 -0.355 0.000 0.887 118 R CB -0.530 29.459 30.300 -0.518 0.000 0.830 118 R HN 0.286 nan 8.270 nan 0.000 0.432 119 Y N -0.034 120.315 120.300 0.081 0.000 2.933 119 Y HA 0.143 4.692 4.550 -0.001 0.000 0.380 119 Y C -0.271 175.678 175.900 0.082 0.000 1.056 119 Y CA -0.619 57.529 58.100 0.079 0.000 1.704 119 Y CB -0.539 37.953 38.460 0.053 0.000 1.558 119 Y HN 0.265 nan 8.280 nan 0.000 0.501 120 H N 1.368 120.474 119.070 0.061 0.000 3.140 120 H HA -0.010 4.545 4.556 -0.001 0.000 0.316 120 H C -0.167 175.197 175.328 0.059 0.000 0.986 120 H CA -0.073 56.014 56.048 0.064 0.000 1.397 120 H CB 0.603 30.357 29.762 -0.014 0.000 1.377 120 H HN 0.160 nan 8.280 nan 0.000 0.585 121 L N 5.680 126.681 121.223 -0.370 0.000 2.369 121 L HA 0.074 4.414 4.340 -0.001 0.000 0.279 121 L C 1.989 178.660 176.870 -0.332 0.000 1.108 121 L CA 0.745 55.379 54.840 -0.344 0.000 0.852 121 L CB -0.490 41.241 42.059 -0.546 0.000 1.169 121 L HN 0.961 nan 8.230 nan 0.000 0.452 122 K N 5.142 125.456 120.400 -0.144 0.000 2.144 122 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 122 K C -1.177 175.366 176.600 -0.095 0.000 1.047 122 K CA 1.062 57.318 56.287 -0.052 0.000 0.927 122 K CB -2.078 nan 32.500 nan 0.000 0.716 122 K HN 0.504 nan 8.250 nan 0.000 0.454 126 c N 1.354 120.095 118.600 0.234 0.000 2.441 126 c HA 0.585 5.155 4.570 -0.001 0.000 0.318 126 c C 0.698 174.862 174.090 0.123 0.000 1.222 126 c CA -1.086 55.357 56.329 0.191 0.000 1.474 126 c CB 1.623 44.225 42.510 0.154 0.000 2.125 126 c HN 0.340 nan 8.230 nan 0.000 0.479 130 A N 2.698 125.574 122.820 0.094 0.000 2.322 130 A HA 0.349 4.669 4.320 -0.001 0.000 0.269 130 A C -0.474 177.190 177.584 0.133 0.000 1.094 130 A CA -0.250 51.890 52.037 0.171 0.000 0.807 130 A CB 0.268 19.364 19.000 0.160 0.000 1.047 130 A HN 0.682 nan 8.150 nan 0.000 0.487 131 D N 1.265 121.781 120.400 0.194 0.000 2.357 131 D HA 0.467 5.107 4.640 -0.001 0.000 0.242 131 D C -1.368 174.996 176.300 0.107 0.000 1.153 131 D CA -0.145 53.933 54.000 0.131 0.000 0.918 131 D CB -0.031 40.849 40.800 0.133 0.000 1.181 131 D HN 0.550 nan 8.370 nan 0.000 0.435 132 P HA 0.056 nan 4.420 nan 0.000 0.269 132 P C 0.214 177.535 177.300 0.034 0.000 1.215 132 P CA -0.165 62.949 63.100 0.023 0.000 0.780 132 P CB 0.408 32.118 31.700 0.017 0.000 0.898 133 c N 0.000 118.594 118.600 -0.010 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 133 c CB 0.000 42.481 42.510 -0.048 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568