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 1bxe_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAKAIARYVR ISPRKVRLVV DLIRGKSLEE ARNILRYTNK RGAYFVAKVL DATA SEQUENCE ESAAANAVNN HDXLEDRLYV KAAYVDEGPA LKRVLPRARG RADIIKKRTS DATA SEQUENCE HITVILGEK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.484 176.600 -0.194 0.000 1.382 2 E CA 0.000 56.315 56.400 -0.142 0.000 0.976 2 E CB 0.000 29.639 29.700 -0.101 0.000 0.812 3 A N 1.906 124.661 122.820 -0.109 0.000 2.355 3 A HA 0.721 5.041 4.320 -0.000 0.000 0.317 3 A C -0.895 176.674 177.584 -0.025 0.000 1.094 3 A CA -0.724 51.297 52.037 -0.027 0.000 0.764 3 A CB 1.737 20.782 19.000 0.075 0.000 1.230 3 A HN 0.557 nan 8.150 nan 0.000 0.448 4 K N 0.877 121.277 120.400 0.000 0.000 2.281 4 K HA 0.840 5.160 4.320 -0.000 0.000 0.242 4 K C -0.862 175.718 176.600 -0.033 0.000 0.971 4 K CA -0.443 55.827 56.287 -0.028 0.000 0.834 4 K CB 2.029 34.519 32.500 -0.017 0.000 1.181 4 K HN 1.138 nan 8.250 nan 0.000 0.435 5 A N 3.070 125.845 122.820 -0.075 0.000 2.574 5 A HA 0.662 4.981 4.320 -0.000 0.000 0.297 5 A C -1.508 175.989 177.584 -0.145 0.000 1.062 5 A CA -0.759 51.224 52.037 -0.089 0.000 0.686 5 A CB 0.871 19.821 19.000 -0.083 0.000 1.285 5 A HN 0.635 nan 8.150 nan 0.000 0.403 6 I N 0.697 121.170 120.570 -0.161 0.000 2.647 6 I HA 0.686 4.856 4.170 -0.000 0.000 0.295 6 I C 0.122 176.086 176.117 -0.256 0.000 1.078 6 I CA -0.773 60.370 61.300 -0.261 0.000 1.048 6 I CB 2.408 40.238 38.000 -0.282 0.000 1.239 6 I HN 0.824 nan 8.210 nan 0.000 0.421 7 A N 5.696 128.321 122.820 -0.326 0.000 2.330 7 A HA 0.820 5.140 4.320 -0.000 0.000 0.313 7 A C -0.673 176.692 177.584 -0.364 0.000 1.124 7 A CA -0.605 51.282 52.037 -0.249 0.000 0.774 7 A CB 1.048 19.952 19.000 -0.161 0.000 1.198 7 A HN 0.770 nan 8.150 nan 0.000 0.465 8 R N 0.849 121.154 120.500 -0.325 0.000 2.787 8 R HA 0.539 4.879 4.340 -0.000 0.000 0.271 8 R C -0.941 175.167 176.300 -0.320 0.000 0.993 8 R CA -0.780 55.026 56.100 -0.491 0.000 0.993 8 R CB 0.725 30.557 30.300 -0.780 0.000 1.155 8 R HN 0.732 nan 8.270 nan 0.000 0.486 9 Y N -2.109 118.168 120.300 -0.038 0.000 3.825 9 Y HA -0.217 4.333 4.550 -0.000 0.000 0.221 9 Y C -0.134 175.691 175.900 -0.124 0.000 1.195 9 Y CA -0.307 57.759 58.100 -0.055 0.000 1.699 9 Y CB -2.382 36.055 38.460 -0.038 0.000 1.531 9 Y HN 0.226 nan 8.280 nan 0.000 0.640 10 V N 2.334 122.184 119.914 -0.106 0.000 2.521 10 V HA 0.027 4.147 4.120 -0.000 0.000 0.286 10 V C 1.313 177.272 176.094 -0.225 0.000 1.034 10 V CA -0.493 61.628 62.300 -0.297 0.000 1.045 10 V CB 0.892 32.472 31.823 -0.404 0.000 0.974 10 V HN 0.216 nan 8.190 nan 0.000 0.480 11 R N 6.000 126.350 120.500 -0.249 0.000 4.860 11 R HA 0.382 4.722 4.340 -0.000 0.000 0.191 11 R C -0.529 175.715 176.300 -0.093 0.000 1.936 11 R CA 0.241 56.270 56.100 -0.119 0.000 1.609 11 R CB -0.714 29.547 30.300 -0.065 0.000 1.392 11 R HN 0.561 nan 8.270 nan 0.000 0.844 12 I N 0.152 120.668 120.570 -0.089 0.000 2.692 12 I HA 0.085 4.255 4.170 -0.000 0.000 0.293 12 I C 0.378 176.489 176.117 -0.010 0.000 1.200 12 I CA -0.969 60.318 61.300 -0.023 0.000 1.036 12 I CB 2.373 40.376 38.000 0.005 0.000 1.258 12 I HN 0.139 nan 8.210 nan 0.000 0.421 13 S N 4.589 120.297 115.700 0.012 0.000 2.560 13 S HA 0.195 4.665 4.470 -0.000 0.000 0.284 13 S C -1.921 172.691 174.600 0.019 0.000 1.327 13 S CA -0.693 57.517 58.200 0.015 0.000 1.055 13 S CB 0.865 64.077 63.200 0.020 0.000 0.868 13 S HN 0.429 nan 8.310 nan 0.000 0.506 14 P HA -0.189 nan 4.420 nan 0.000 0.216 14 P C 1.642 178.961 177.300 0.032 0.000 1.154 14 P CA 1.322 64.438 63.100 0.027 0.000 0.865 14 P CB -0.005 31.713 31.700 0.030 0.000 0.789 15 R N 0.397 120.914 120.500 0.029 0.000 2.083 15 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 15 R C 2.033 178.354 176.300 0.035 0.000 1.137 15 R CA 1.882 58.001 56.100 0.031 0.000 0.951 15 R CB -0.303 30.013 30.300 0.026 0.000 0.851 15 R HN 0.108 nan 8.270 nan 0.000 0.434 16 K N -0.421 120.001 120.400 0.037 0.000 2.057 16 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 16 K C 1.962 178.593 176.600 0.052 0.000 1.050 16 K CA 1.497 57.811 56.287 0.045 0.000 0.935 16 K CB 0.065 32.595 32.500 0.050 0.000 0.715 16 K HN 0.049 nan 8.250 nan 0.000 0.439 17 V N 1.279 121.223 119.914 0.051 0.000 2.427 17 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 17 V C 2.103 178.225 176.094 0.046 0.000 1.051 17 V CA 1.502 63.835 62.300 0.055 0.000 1.048 17 V CB -0.515 31.333 31.823 0.042 0.000 0.666 17 V HN 0.253 nan 8.190 nan 0.000 0.456 18 R N -0.134 120.393 120.500 0.045 0.000 2.096 18 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 18 R C 2.259 178.585 176.300 0.044 0.000 1.127 18 R CA 1.303 57.432 56.100 0.047 0.000 0.968 18 R CB -0.432 29.897 30.300 0.048 0.000 0.861 18 R HN 0.437 nan 8.270 nan 0.000 0.440 19 L N 0.152 121.400 121.223 0.041 0.000 2.191 19 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 19 L C 2.216 179.110 176.870 0.039 0.000 1.103 19 L CA 0.812 55.675 54.840 0.039 0.000 0.769 19 L CB -0.271 41.811 42.059 0.037 0.000 0.908 19 L HN 0.043 nan 8.230 nan 0.000 0.438 20 V N -0.509 119.430 119.914 0.042 0.000 2.346 20 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 20 V C 2.449 178.563 176.094 0.032 0.000 1.037 20 V CA 1.454 63.777 62.300 0.039 0.000 1.029 20 V CB -0.048 31.802 31.823 0.046 0.000 0.663 20 V HN 0.403 nan 8.190 nan 0.000 0.454 21 V N -1.566 118.366 119.914 0.031 0.000 2.594 21 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 21 V C 2.002 178.118 176.094 0.036 0.000 1.069 21 V CA 2.151 64.466 62.300 0.025 0.000 1.082 21 V CB -0.920 30.917 31.823 0.024 0.000 0.680 21 V HN 0.422 nan 8.190 nan 0.000 0.469 22 D N 0.943 121.367 120.400 0.041 0.000 2.178 22 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 22 D C 2.053 178.376 176.300 0.038 0.000 0.980 22 D CA 1.584 55.609 54.000 0.041 0.000 0.842 22 D CB -0.240 40.583 40.800 0.039 0.000 0.948 22 D HN 0.502 nan 8.370 nan 0.000 0.472 23 L N 0.358 121.602 121.223 0.036 0.000 2.217 23 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 23 L C 2.267 179.159 176.870 0.036 0.000 1.107 23 L CA 0.692 55.553 54.840 0.036 0.000 0.783 23 L CB -0.379 41.702 42.059 0.036 0.000 0.919 23 L HN 0.116 nan 8.230 nan 0.000 0.442 24 I N -3.468 117.122 120.570 0.033 0.000 3.968 24 I HA 0.104 4.274 4.170 -0.000 0.000 0.328 24 I C 1.367 177.508 176.117 0.040 0.000 1.290 24 I CA -0.314 61.005 61.300 0.032 0.000 1.163 24 I CB -0.062 37.947 38.000 0.015 0.000 1.024 24 I HN -0.025 nan 8.210 nan 0.000 0.413 25 R N 2.453 122.979 120.500 0.044 0.000 2.480 25 R HA 0.185 4.525 4.340 -0.000 0.000 0.303 25 R C 1.255 177.602 176.300 0.079 0.000 0.985 25 R CA 1.403 57.536 56.100 0.056 0.000 1.051 25 R CB 0.009 30.345 30.300 0.060 0.000 0.935 25 R HN 0.633 nan 8.270 nan 0.000 0.410 26 G N 3.177 112.044 108.800 0.112 0.000 2.205 26 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 26 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 26 G C -0.148 174.881 174.900 0.216 0.000 0.980 26 G CA 0.214 45.433 45.100 0.198 0.000 0.632 26 G HN 0.528 nan 8.290 nan 0.000 0.533 27 K N 1.380 121.865 120.400 0.143 0.000 2.138 27 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 27 K C 1.122 177.817 176.600 0.159 0.000 1.015 27 K CA 0.317 56.676 56.287 0.119 0.000 0.917 27 K CB 0.999 33.544 32.500 0.074 0.000 1.021 27 K HN 0.658 nan 8.250 nan 0.000 0.485 28 S N 0.348 116.122 115.700 0.123 0.000 2.593 28 S HA 0.040 4.510 4.470 -0.000 0.000 0.269 28 S C 1.294 175.947 174.600 0.088 0.000 1.334 28 S CA -0.657 57.622 58.200 0.132 0.000 1.015 28 S CB 0.565 63.814 63.200 0.081 0.000 0.912 28 S HN 0.539 nan 8.310 nan 0.000 0.541 29 L N 1.139 122.407 121.223 0.076 0.000 2.013 29 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 29 L C 2.606 179.494 176.870 0.029 0.000 1.073 29 L CA 2.425 57.288 54.840 0.037 0.000 0.753 29 L CB -1.171 40.904 42.059 0.027 0.000 0.890 29 L HN 1.031 nan 8.230 nan 0.000 0.432 30 E N -0.723 119.498 120.200 0.035 0.000 2.077 30 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 30 E C 2.012 178.634 176.600 0.037 0.000 0.989 30 E CA 1.530 57.949 56.400 0.031 0.000 0.800 30 E CB -0.152 29.567 29.700 0.032 0.000 0.746 30 E HN 0.656 nan 8.360 nan 0.000 0.452 31 E N -0.052 120.174 120.200 0.043 0.000 2.051 31 E HA -0.182 4.167 4.350 -0.000 0.000 0.192 31 E C 2.041 178.668 176.600 0.045 0.000 0.991 31 E CA 0.892 57.320 56.400 0.047 0.000 0.799 31 E CB -0.119 29.610 29.700 0.048 0.000 0.748 31 E HN 0.352 nan 8.360 nan 0.000 0.449 32 A N 1.430 124.272 122.820 0.037 0.000 1.908 32 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 32 A C 2.085 179.674 177.584 0.009 0.000 1.181 32 A CA 1.368 53.419 52.037 0.023 0.000 0.627 32 A CB -0.438 18.570 19.000 0.014 0.000 0.818 32 A HN 0.109 nan 8.150 nan 0.000 0.445 33 R N -0.768 119.734 120.500 0.003 0.000 2.091 33 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 33 R C 2.044 178.331 176.300 -0.021 0.000 1.136 33 R CA 1.739 57.828 56.100 -0.018 0.000 0.959 33 R CB -0.380 29.910 30.300 -0.016 0.000 0.856 33 R HN 0.609 nan 8.270 nan 0.000 0.437 34 N N 0.238 118.954 118.700 0.027 0.000 2.216 34 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 34 N C 1.646 177.227 175.510 0.118 0.000 1.017 34 N CA 0.881 53.982 53.050 0.084 0.000 0.861 34 N CB 0.033 38.615 38.487 0.158 0.000 0.986 34 N HN 0.108 nan 8.380 nan 0.000 0.428 35 I N 0.344 120.967 120.570 0.087 0.000 2.179 35 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 35 I C 1.774 177.921 176.117 0.050 0.000 1.088 35 I CA 0.948 62.301 61.300 0.087 0.000 1.357 35 I CB -0.199 37.836 38.000 0.058 0.000 1.051 35 I HN 0.175 nan 8.210 nan 0.000 0.409 36 L N 0.097 121.321 121.223 0.002 0.000 2.083 36 L HA -0.200 4.139 4.340 -0.000 0.000 0.209 36 L C 2.749 179.573 176.870 -0.077 0.000 1.083 36 L CA 1.192 56.014 54.840 -0.029 0.000 0.752 36 L CB -0.616 41.414 42.059 -0.048 0.000 0.899 36 L HN 0.268 nan 8.230 nan 0.000 0.433 37 R N -0.414 119.991 120.500 -0.158 0.000 2.115 37 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 37 R C 1.686 177.717 176.300 -0.448 0.000 1.111 37 R CA 1.499 57.391 56.100 -0.346 0.000 0.976 37 R CB 0.004 29.986 30.300 -0.530 0.000 0.870 37 R HN 0.294 nan 8.270 nan 0.000 0.445 38 Y N -0.383 119.921 120.300 0.006 0.000 2.458 38 Y HA 0.181 4.731 4.550 0.000 0.000 0.256 38 Y C 0.743 176.648 175.900 0.008 0.000 1.159 38 Y CA 0.028 58.132 58.100 0.007 0.000 1.261 38 Y CB 0.309 38.772 38.460 0.006 0.000 1.119 38 Y HN -0.108 nan 8.280 nan 0.000 0.524 39 T N 0.443 115.060 114.554 0.105 0.000 2.926 39 T HA -0.032 4.318 4.350 -0.000 0.000 0.307 39 T C 1.299 176.035 174.700 0.059 0.000 1.059 39 T CA 0.114 62.260 62.100 0.077 0.000 1.122 39 T CB 0.414 69.313 68.868 0.052 0.000 0.972 39 T HN 0.470 nan 8.240 nan 0.000 0.545 40 N N 2.060 120.793 118.700 0.055 0.000 2.392 40 N HA 0.044 4.784 4.740 -0.000 0.000 0.177 40 N C -0.055 175.477 175.510 0.038 0.000 1.066 40 N CA -0.021 53.056 53.050 0.043 0.000 0.895 40 N CB 0.146 38.657 38.487 0.041 0.000 0.988 40 N HN 0.559 nan 8.380 nan 0.000 0.457 41 K N 1.817 122.242 120.400 0.041 0.000 2.489 41 K HA -0.011 4.308 4.320 -0.000 0.000 0.278 41 K C 0.214 176.844 176.600 0.050 0.000 1.000 41 K CA 0.000 56.313 56.287 0.044 0.000 1.012 41 K CB 0.868 33.395 32.500 0.045 0.000 0.903 41 K HN 0.136 nan 8.250 nan 0.000 0.485 42 R N 0.719 121.254 120.500 0.057 0.000 2.537 42 R HA 0.018 4.358 4.340 -0.000 0.000 0.280 42 R C 0.753 177.121 176.300 0.112 0.000 1.058 42 R CA 1.296 57.442 56.100 0.077 0.000 1.057 42 R CB 0.194 30.540 30.300 0.076 0.000 0.973 42 R HN 0.944 nan 8.270 nan 0.000 0.438 43 G N 2.039 110.934 108.800 0.158 0.000 2.175 43 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 43 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 43 G C 0.744 175.747 174.900 0.171 0.000 0.982 43 G CA 0.378 45.640 45.100 0.271 0.000 0.641 43 G HN 0.784 nan 8.290 nan 0.000 0.527 44 A N -0.291 122.575 122.820 0.077 0.000 1.933 44 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 44 A C 1.899 179.469 177.584 -0.023 0.000 1.175 44 A CA 2.253 54.308 52.037 0.029 0.000 0.628 44 A CB -0.526 18.483 19.000 0.016 0.000 0.814 44 A HN 1.404 nan 8.150 nan 0.000 0.444 45 Y N -0.375 119.805 120.300 -0.199 0.000 2.224 45 Y HA -0.218 4.332 4.550 -0.001 0.000 0.289 45 Y C 1.777 177.495 175.900 -0.304 0.000 1.146 45 Y CA 1.864 59.778 58.100 -0.310 0.000 1.182 45 Y CB -0.413 37.760 38.460 -0.479 0.000 0.983 45 Y HN 0.265 nan 8.280 nan 0.000 0.524 46 F N -0.904 118.991 119.950 -0.091 0.000 2.186 46 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 46 F C 2.400 178.080 175.800 -0.200 0.000 1.090 46 F CA 1.355 59.254 58.000 -0.169 0.000 1.307 46 F CB -1.140 37.851 39.000 -0.016 0.000 1.019 46 F HN -0.107 nan 8.300 nan 0.000 0.489 47 V N -0.099 119.829 119.914 0.022 0.000 2.427 47 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 47 V C 2.594 178.624 176.094 -0.107 0.000 1.051 47 V CA 1.576 63.855 62.300 -0.035 0.000 1.048 47 V CB -1.362 30.455 31.823 -0.010 0.000 0.666 47 V HN 0.340 nan 8.190 nan 0.000 0.456 48 A N -0.162 122.561 122.820 -0.161 0.000 1.908 48 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 48 A C 2.367 179.816 177.584 -0.226 0.000 1.181 48 A CA 2.225 54.151 52.037 -0.185 0.000 0.627 48 A CB -0.491 18.383 19.000 -0.209 0.000 0.818 48 A HN 0.497 nan 8.150 nan 0.000 0.445 49 K N -0.214 119.981 120.400 -0.343 0.000 2.057 49 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 49 K C 1.826 178.328 176.600 -0.164 0.000 1.049 49 K CA 1.698 57.805 56.287 -0.300 0.000 0.931 49 K CB -0.256 32.002 32.500 -0.402 0.000 0.714 49 K HN 0.273 nan 8.250 nan 0.000 0.440 50 V N 1.786 121.618 119.914 -0.137 0.000 2.427 50 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 50 V C 2.311 178.341 176.094 -0.106 0.000 1.051 50 V CA 1.270 63.502 62.300 -0.114 0.000 1.048 50 V CB -0.425 31.326 31.823 -0.120 0.000 0.666 50 V HN 0.333 nan 8.190 nan 0.000 0.456 51 L N 0.373 121.533 121.223 -0.105 0.000 2.017 51 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 51 L C 2.471 179.296 176.870 -0.075 0.000 1.073 51 L CA 1.976 56.764 54.840 -0.086 0.000 0.745 51 L CB -0.776 41.236 42.059 -0.079 0.000 0.894 51 L HN 0.256 nan 8.230 nan 0.000 0.432 52 E N -0.855 119.296 120.200 -0.083 0.000 2.150 52 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 52 E C 2.356 178.922 176.600 -0.056 0.000 0.985 52 E CA 1.166 57.527 56.400 -0.066 0.000 0.814 52 E CB -0.403 29.253 29.700 -0.073 0.000 0.752 52 E HN 0.561 nan 8.360 nan 0.000 0.466 53 S N 0.390 116.051 115.700 -0.065 0.000 2.383 53 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 53 S C 2.026 176.600 174.600 -0.044 0.000 1.026 53 S CA 1.137 59.304 58.200 -0.054 0.000 0.981 53 S CB -0.007 63.155 63.200 -0.062 0.000 0.818 53 S HN 0.300 nan 8.310 nan 0.000 0.472 54 A N 1.268 124.057 122.820 -0.052 0.000 1.898 54 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 54 A C 2.440 180.011 177.584 -0.022 0.000 1.181 54 A CA 1.733 53.745 52.037 -0.041 0.000 0.620 54 A CB -1.316 17.647 19.000 -0.062 0.000 0.819 54 A HN 0.719 nan 8.150 nan 0.000 0.442 55 A N -0.102 122.701 122.820 -0.028 0.000 1.933 55 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 55 A C 2.478 180.058 177.584 -0.007 0.000 1.175 55 A CA 2.042 54.070 52.037 -0.015 0.000 0.628 55 A CB -0.940 18.047 19.000 -0.020 0.000 0.814 55 A HN 1.027 nan 8.150 nan 0.000 0.444 56 A N 0.220 123.031 122.820 -0.016 0.000 1.930 56 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 56 A C 1.994 179.569 177.584 -0.014 0.000 1.175 56 A CA 2.045 54.072 52.037 -0.016 0.000 0.627 56 A CB -0.659 18.326 19.000 -0.024 0.000 0.815 56 A HN 0.585 nan 8.150 nan 0.000 0.443 57 N N 0.360 119.056 118.700 -0.007 0.000 2.142 57 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 57 N C 1.719 177.271 175.510 0.070 0.000 1.023 57 N CA 1.906 54.958 53.050 0.003 0.000 0.852 57 N CB -0.393 38.112 38.487 0.031 0.000 0.998 57 N HN 0.341 nan 8.380 nan 0.000 0.424 58 A N -0.128 122.748 122.820 0.093 0.000 1.873 58 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 58 A C 2.427 180.064 177.584 0.089 0.000 1.186 58 A CA 1.611 53.725 52.037 0.128 0.000 0.616 58 A CB -0.745 18.290 19.000 0.058 0.000 0.823 58 A HN 0.154 nan 8.150 nan 0.000 0.442 59 V N 0.728 120.666 119.914 0.040 0.000 2.346 59 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 59 V C 2.010 178.110 176.094 0.010 0.000 1.037 59 V CA 1.931 64.246 62.300 0.025 0.000 1.029 59 V CB -0.778 31.053 31.823 0.013 0.000 0.663 59 V HN 0.540 nan 8.190 nan 0.000 0.454 60 N N 0.283 118.977 118.700 -0.010 0.000 2.409 60 N HA -0.011 4.729 4.740 -0.000 0.000 0.174 60 N C 1.409 176.882 175.510 -0.062 0.000 1.037 60 N CA 0.705 53.738 53.050 -0.029 0.000 0.898 60 N CB -0.160 38.310 38.487 -0.029 0.000 1.010 60 N HN 0.427 nan 8.380 nan 0.000 0.445 61 N N -0.137 118.496 118.700 -0.112 0.000 2.414 61 N HA 0.028 4.768 4.740 -0.000 0.000 0.177 61 N C 0.530 175.835 175.510 -0.342 0.000 1.062 61 N CA 0.569 53.473 53.050 -0.243 0.000 0.890 61 N CB 0.083 38.359 38.487 -0.351 0.000 1.070 61 N HN 0.407 nan 8.380 nan 0.000 0.454 62 H N -0.217 118.849 119.070 -0.006 0.000 2.755 62 H HA 0.185 4.741 4.556 0.000 0.000 0.273 62 H C -0.605 174.723 175.328 -0.001 0.000 1.055 62 H CA -0.525 55.521 56.048 -0.003 0.000 1.191 62 H CB 0.648 30.407 29.762 -0.005 0.000 1.536 62 H HN -0.078 nan 8.280 nan 0.000 0.529 66 E N 1.626 121.841 120.200 0.025 0.000 2.160 66 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 66 E C 1.126 177.744 176.600 0.030 0.000 0.991 66 E CA 2.189 58.604 56.400 0.025 0.000 0.810 66 E CB 0.266 29.976 29.700 0.017 0.000 0.742 66 E HN 0.782 nan 8.360 nan 0.000 0.466 67 D N -0.259 120.158 120.400 0.028 0.000 2.363 67 D HA -0.130 4.509 4.640 -0.000 0.000 0.226 67 D C 1.150 177.473 176.300 0.038 0.000 1.020 67 D CA 0.458 54.475 54.000 0.029 0.000 0.892 67 D CB -0.143 40.669 40.800 0.021 0.000 0.900 67 D HN 0.286 nan 8.370 nan 0.000 0.531 68 R N -0.324 120.205 120.500 0.048 0.000 2.437 68 R HA 0.311 4.651 4.340 -0.000 0.000 0.257 68 R C 0.314 176.684 176.300 0.116 0.000 0.927 68 R CA -0.354 55.785 56.100 0.064 0.000 1.078 68 R CB 0.721 31.054 30.300 0.055 0.000 1.161 68 R HN 0.151 nan 8.270 nan 0.000 0.529 69 L N 2.057 123.341 121.223 0.102 0.000 2.380 69 L HA 0.261 4.601 4.340 -0.000 0.000 0.273 69 L C -0.345 176.637 176.870 0.186 0.000 1.138 69 L CA -0.579 54.332 54.840 0.118 0.000 0.832 69 L CB 0.181 42.267 42.059 0.046 0.000 1.124 69 L HN 0.056 nan 8.230 nan 0.000 0.454 70 Y N 0.380 120.681 120.300 0.002 0.000 2.615 70 Y HA 0.580 5.130 4.550 0.000 0.000 0.341 70 Y C -0.732 175.170 175.900 0.004 0.000 1.089 70 Y CA -1.593 56.510 58.100 0.004 0.000 1.049 70 Y CB 1.012 39.475 38.460 0.005 0.000 1.296 70 Y HN 0.094 nan 8.280 nan 0.000 0.470 71 V N 4.318 124.156 119.914 -0.126 0.000 2.341 71 V HA 0.093 4.213 4.120 -0.000 0.000 0.248 71 V C 1.351 177.246 176.094 -0.330 0.000 1.107 71 V CA -0.074 62.102 62.300 -0.206 0.000 1.069 71 V CB 0.148 31.943 31.823 -0.047 0.000 1.177 71 V HN 0.969 nan 8.190 nan 0.000 0.492 72 K N 3.293 123.329 120.400 -0.607 0.000 2.097 72 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 72 K C 0.672 177.213 176.600 -0.098 0.000 1.050 72 K CA 1.314 57.337 56.287 -0.441 0.000 0.938 72 K CB 0.236 32.474 32.500 -0.436 0.000 0.718 72 K HN 0.738 nan 8.250 nan 0.000 0.442 73 A N -0.216 122.567 122.820 -0.062 0.000 2.547 73 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 73 A C -1.738 175.880 177.584 0.057 0.000 1.056 73 A CA -0.432 51.648 52.037 0.072 0.000 0.688 73 A CB 1.999 21.098 19.000 0.166 0.000 1.282 73 A HN 0.152 nan 8.150 nan 0.000 0.400 74 A N 1.357 124.254 122.820 0.127 0.000 2.456 74 A HA 0.795 5.115 4.320 -0.000 0.000 0.288 74 A C -1.128 176.540 177.584 0.140 0.000 1.042 74 A CA -0.354 51.690 52.037 0.013 0.000 0.738 74 A CB 0.474 19.471 19.000 -0.006 0.000 1.266 74 A HN 2.108 nan 8.150 nan 0.000 0.407 75 Y N -0.844 119.454 120.300 -0.003 0.000 2.638 75 Y HA 0.776 5.326 4.550 -0.000 0.000 0.335 75 Y C -1.255 174.657 175.900 0.020 0.000 1.155 75 Y CA -1.629 56.477 58.100 0.009 0.000 1.046 75 Y CB 1.128 39.595 38.460 0.011 0.000 1.303 75 Y HN 0.434 nan 8.280 nan 0.000 0.460 76 V N 2.445 122.485 119.914 0.210 0.000 2.487 76 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 76 V C -1.026 175.176 176.094 0.180 0.000 1.028 76 V CA -0.654 61.724 62.300 0.131 0.000 0.860 76 V CB 1.406 33.271 31.823 0.069 0.000 0.991 76 V HN 0.782 nan 8.190 nan 0.000 0.427 77 D N 2.413 122.928 120.400 0.192 0.000 2.217 77 D HA 0.302 4.942 4.640 -0.000 0.000 0.248 77 D C -0.130 176.211 176.300 0.068 0.000 1.008 77 D CA -0.431 53.640 54.000 0.119 0.000 0.914 77 D CB 2.198 43.029 40.800 0.051 0.000 1.182 77 D HN 0.630 nan 8.370 nan 0.000 0.451 78 E N 0.170 120.384 120.200 0.024 0.000 2.324 78 E HA 0.401 4.751 4.350 -0.000 0.000 0.271 78 E C -0.009 176.592 176.600 0.002 0.000 1.028 78 E CA -0.365 56.045 56.400 0.017 0.000 0.890 78 E CB 0.715 30.420 29.700 0.008 0.000 1.004 78 E HN 0.494 nan 8.360 nan 0.000 0.431 79 G N 4.263 113.077 108.800 0.023 0.000 2.613 79 G HA2 0.411 4.371 3.960 -0.000 0.000 0.303 79 G HA3 0.411 4.371 3.960 -0.000 0.000 0.303 79 G C -2.427 172.505 174.900 0.053 0.000 1.312 79 G CA -1.172 43.944 45.100 0.027 0.000 1.036 79 G HN 0.478 nan 8.290 nan 0.000 0.513 80 P HA 0.297 nan 4.420 nan 0.000 0.268 80 P C -0.278 177.068 177.300 0.076 0.000 1.208 80 P CA 0.053 63.210 63.100 0.096 0.000 0.777 80 P CB 0.913 32.701 31.700 0.147 0.000 0.875 81 A N 2.445 125.293 122.820 0.046 0.000 2.279 81 A HA 0.523 4.843 4.320 -0.000 0.000 0.303 81 A C -0.704 176.894 177.584 0.024 0.000 1.108 81 A CA -0.501 51.555 52.037 0.032 0.000 0.830 81 A CB 0.197 19.210 19.000 0.021 0.000 1.106 81 A HN 0.507 nan 8.150 nan 0.000 0.493 82 L N 1.038 122.271 121.223 0.016 0.000 2.305 82 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 82 L C -0.118 176.754 176.870 0.004 0.000 1.013 82 L CA -0.048 54.795 54.840 0.005 0.000 0.819 82 L CB 1.279 43.340 42.059 0.003 0.000 1.227 82 L HN 0.646 nan 8.230 nan 0.000 0.417 83 K N 5.046 125.447 120.400 0.001 0.000 2.150 83 K HA 0.227 4.547 4.320 -0.000 0.000 0.261 83 K C -0.147 176.453 176.600 -0.001 0.000 1.127 83 K CA -0.432 55.855 56.287 0.001 0.000 0.989 83 K CB 0.249 32.749 32.500 -0.000 0.000 1.475 83 K HN 0.412 nan 8.250 nan 0.000 0.391 84 R N 2.025 122.525 120.500 0.001 0.000 2.421 84 R HA 0.052 4.392 4.340 -0.000 0.000 0.305 84 R C -0.566 175.735 176.300 0.001 0.000 1.039 84 R CA -0.240 55.860 56.100 0.001 0.000 1.003 84 R CB 0.472 30.773 30.300 0.002 0.000 0.959 84 R HN 0.163 nan 8.270 nan 0.000 0.427 85 V N 7.437 127.350 119.914 -0.001 0.000 2.406 85 V HA 0.223 4.343 4.120 -0.000 0.000 0.272 85 V C 0.420 176.514 176.094 0.000 0.000 1.043 85 V CA -0.418 61.882 62.300 -0.000 0.000 0.915 85 V CB 0.763 32.586 31.823 -0.002 0.000 0.988 85 V HN 0.669 nan 8.190 nan 0.000 0.466 86 L N 6.205 127.428 121.223 0.001 0.000 2.358 86 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 86 L C -2.110 174.761 176.870 0.001 0.000 1.032 86 L CA -1.992 52.849 54.840 0.001 0.000 0.805 86 L CB 1.136 43.197 42.059 0.002 0.000 1.253 86 L HN 0.409 nan 8.230 nan 0.000 0.452 87 P HA 0.094 nan 4.420 nan 0.000 0.269 87 P C -0.636 176.665 177.300 0.001 0.000 1.209 87 P CA -0.329 62.771 63.100 0.001 0.000 0.776 87 P CB 0.383 32.084 31.700 0.001 0.000 0.876 88 R N 1.221 121.721 120.500 0.001 0.000 2.566 88 R HA 0.255 4.595 4.340 -0.000 0.000 0.273 88 R C -0.121 176.180 176.300 0.001 0.000 0.981 88 R CA 0.491 56.592 56.100 0.001 0.000 1.091 88 R CB 0.059 30.360 30.300 0.000 0.000 0.924 88 R HN 0.527 nan 8.270 nan 0.000 0.411 89 A N 3.910 126.730 122.820 0.001 0.000 2.311 89 A HA 0.302 4.622 4.320 -0.000 0.000 0.306 89 A C -0.047 177.537 177.584 0.001 0.000 1.189 89 A CA -0.753 51.285 52.037 0.001 0.000 0.791 89 A CB 0.714 19.715 19.000 0.002 0.000 1.172 89 A HN 0.925 nan 8.150 nan 0.000 0.481 90 R N 1.897 122.398 120.500 0.001 0.000 3.405 90 R HA -0.256 4.084 4.340 -0.000 0.000 0.258 90 R C 1.074 177.374 176.300 0.001 0.000 1.030 90 R CA 0.934 57.035 56.100 0.001 0.000 0.691 90 R CB -2.210 28.090 30.300 0.001 0.000 1.093 90 R HN 2.374 nan 8.270 nan 0.000 0.448 91 G N -0.502 108.298 108.800 0.001 0.000 2.184 91 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.264 91 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.264 91 G C 0.216 175.116 174.900 0.001 0.000 0.975 91 G CA 0.738 45.838 45.100 0.001 0.000 0.642 91 G HN 0.512 nan 8.290 nan 0.000 0.536 92 R N 0.137 120.637 120.500 0.001 0.000 2.778 92 R HA 0.740 5.080 4.340 -0.000 0.000 0.277 92 R C 0.559 176.860 176.300 0.001 0.000 0.977 92 R CA -0.021 56.080 56.100 0.001 0.000 0.950 92 R CB 1.202 31.503 30.300 0.001 0.000 1.165 92 R HN 0.629 nan 8.270 nan 0.000 0.474 93 A N 1.803 124.623 122.820 0.001 0.000 2.488 93 A HA 0.086 4.406 4.320 -0.000 0.000 0.249 93 A C -0.661 176.924 177.584 0.001 0.000 1.083 93 A CA 0.327 52.365 52.037 0.001 0.000 0.768 93 A CB 0.161 19.161 19.000 0.000 0.000 1.017 93 A HN 0.620 nan 8.150 nan 0.000 0.496 94 D N 2.601 123.001 120.400 0.001 0.000 2.446 94 D HA 0.448 5.088 4.640 -0.000 0.000 0.251 94 D C -0.830 175.471 176.300 0.002 0.000 1.137 94 D CA -0.070 53.931 54.000 0.002 0.000 0.890 94 D CB 0.292 41.093 40.800 0.002 0.000 1.071 94 D HN 0.362 nan 8.370 nan 0.000 0.528 95 I N 5.149 125.720 120.570 0.002 0.000 2.418 95 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 95 I C 0.219 176.337 176.117 0.003 0.000 1.008 95 I CA -1.004 60.297 61.300 0.002 0.000 1.104 95 I CB 1.749 39.750 38.000 0.001 0.000 1.264 95 I HN 0.319 nan 8.210 nan 0.000 0.438 96 I N 3.108 123.680 120.570 0.004 0.000 2.474 96 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 96 I C -0.421 175.700 176.117 0.005 0.000 1.005 96 I CA -0.841 60.462 61.300 0.005 0.000 1.113 96 I CB 1.855 39.858 38.000 0.005 0.000 1.289 96 I HN 0.376 nan 8.210 nan 0.000 0.436 97 K N 5.711 126.115 120.400 0.006 0.000 2.234 97 K HA 0.392 4.711 4.320 -0.000 0.000 0.282 97 K C -0.815 175.790 176.600 0.009 0.000 1.039 97 K CA -0.653 55.639 56.287 0.008 0.000 0.928 97 K CB 1.269 33.775 32.500 0.009 0.000 1.039 97 K HN 0.570 nan 8.250 nan 0.000 0.470 98 K N 4.037 124.443 120.400 0.010 0.000 2.394 98 K HA 0.287 4.607 4.320 -0.000 0.000 0.260 98 K C -0.201 176.408 176.600 0.015 0.000 0.967 98 K CA -0.903 55.391 56.287 0.012 0.000 0.855 98 K CB 1.641 34.146 32.500 0.010 0.000 1.101 98 K HN 0.306 nan 8.250 nan 0.000 0.433 99 R N 1.418 121.927 120.500 0.016 0.000 2.441 99 R HA 0.196 4.536 4.340 -0.000 0.000 0.284 99 R C 0.748 177.060 176.300 0.020 0.000 1.070 99 R CA -0.254 55.858 56.100 0.021 0.000 1.047 99 R CB 0.323 30.634 30.300 0.019 0.000 1.016 99 R HN 0.700 nan 8.270 nan 0.000 0.477 100 T N -2.191 112.382 114.554 0.032 0.000 2.923 100 T HA 0.543 4.893 4.350 -0.000 0.000 0.281 100 T C 0.139 174.848 174.700 0.014 0.000 0.995 100 T CA -0.704 61.412 62.100 0.026 0.000 0.985 100 T CB 1.419 70.335 68.868 0.080 0.000 1.114 100 T HN 0.311 nan 8.240 nan 0.000 0.548 101 S N -0.097 115.592 115.700 -0.017 0.000 2.503 101 S HA 0.457 4.927 4.470 -0.000 0.000 0.301 101 S C -1.216 173.371 174.600 -0.023 0.000 1.087 101 S CA -0.735 57.458 58.200 -0.012 0.000 1.042 101 S CB 0.798 63.977 63.200 -0.035 0.000 1.043 101 S HN 0.931 nan 8.310 nan 0.000 0.489 102 H N 2.151 121.160 119.070 -0.101 0.000 2.595 102 H HA 0.585 5.141 4.556 -0.000 0.000 0.313 102 H C -1.049 174.205 175.328 -0.123 0.000 1.023 102 H CA -0.500 55.464 56.048 -0.139 0.000 1.218 102 H CB 0.174 29.864 29.762 -0.120 0.000 1.403 102 H HN 0.472 nan 8.280 nan 0.000 0.477 103 I N 5.157 125.535 120.570 -0.320 0.000 2.354 103 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 103 I C -0.268 175.617 176.117 -0.386 0.000 0.989 103 I CA -0.436 60.705 61.300 -0.265 0.000 1.188 103 I CB 1.886 39.780 38.000 -0.177 0.000 1.342 103 I HN 0.577 nan 8.210 nan 0.000 0.457 104 T N 5.484 119.760 114.554 -0.464 0.000 2.824 104 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 104 T C -0.522 173.891 174.700 -0.479 0.000 0.993 104 T CA -0.520 61.248 62.100 -0.553 0.000 0.967 104 T CB 2.122 70.452 68.868 -0.897 0.000 0.960 104 T HN 0.193 nan 8.240 nan 0.000 0.441 105 V N 4.321 124.059 119.914 -0.293 0.000 2.577 105 V HA 0.559 4.679 4.120 -0.000 0.000 0.303 105 V C -0.725 175.282 176.094 -0.146 0.000 1.042 105 V CA -0.775 61.408 62.300 -0.195 0.000 0.872 105 V CB 1.790 33.527 31.823 -0.144 0.000 0.998 105 V HN 0.803 nan 8.190 nan 0.000 0.423 106 I N 5.637 126.137 120.570 -0.116 0.000 2.418 106 I HA 0.479 4.649 4.170 -0.000 0.000 0.287 106 I C -0.708 175.318 176.117 -0.152 0.000 1.008 106 I CA -0.426 60.815 61.300 -0.099 0.000 1.104 106 I CB 1.798 39.767 38.000 -0.052 0.000 1.264 106 I HN 0.324 nan 8.210 nan 0.000 0.438 107 L N 5.606 126.742 121.223 -0.145 0.000 2.309 107 L HA 0.788 5.128 4.340 -0.000 0.000 0.282 107 L C 0.489 177.238 176.870 -0.203 0.000 1.036 107 L CA -0.372 54.353 54.840 -0.192 0.000 0.806 107 L CB 1.631 43.625 42.059 -0.108 0.000 1.220 107 L HN 0.697 nan 8.230 nan 0.000 0.429 108 G N 1.418 110.023 108.800 -0.325 0.000 2.818 108 G HA2 0.594 4.553 3.960 -0.000 0.000 0.286 108 G HA3 0.594 4.553 3.960 -0.000 0.000 0.286 108 G C -1.398 173.540 174.900 0.063 0.000 1.364 108 G CA -0.527 44.476 45.100 -0.163 0.000 0.938 108 G HN 0.568 nan 8.290 nan 0.000 0.490 109 E N 0.802 121.113 120.200 0.185 0.000 2.191 109 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 109 E C -0.476 176.290 176.600 0.276 0.000 0.972 109 E CA -0.803 55.726 56.400 0.215 0.000 0.804 109 E CB 2.014 31.773 29.700 0.099 0.000 1.110 109 E HN 0.184 nan 8.360 nan 0.000 0.394 110 K N 0.000 120.493 120.400 0.155 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 110 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543