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 2dng_1_A DATA FIRST_RESID 26 DATA SEQUENCE GSSGSSGKEL PTEPPYTAYV GNLPFNTVQG DIDAIFKDLS IRSVRLVRDK DATA SEQUENCE DTDKFKGFCY VEFDEVDSLK EALTYDGALL GDRSLRVDIA EGRKQDKSGP DATA SEQUENCE SSG 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 26 G C 0.000 174.898 174.900 -0.004 0.000 0.946 26 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 27 S N 1.487 117.184 115.700 -0.004 0.000 2.598 27 S HA 0.343 4.810 4.470 -0.005 0.000 0.256 27 S C -0.762 173.836 174.600 -0.005 0.000 1.350 27 S CA 0.861 59.058 58.200 -0.005 0.000 0.984 27 S CB 0.964 64.160 63.200 -0.006 0.000 0.930 27 S HN 0.609 8.916 8.310 -0.004 0.000 0.577 28 S N -0.726 114.971 115.700 -0.005 0.000 2.546 28 S HA 0.251 4.718 4.470 -0.004 0.000 0.274 28 S C -1.322 173.274 174.600 -0.006 0.000 1.121 28 S CA -0.403 57.794 58.200 -0.005 0.000 0.887 28 S CB 1.371 64.569 63.200 -0.004 0.000 1.094 28 S HN 0.139 8.445 8.310 -0.005 0.000 0.474 29 G N 2.945 111.741 108.800 -0.005 0.000 3.019 29 G HA2 0.204 4.160 3.960 -0.007 0.000 0.152 29 G HA3 0.204 4.160 3.960 -0.007 0.000 0.152 29 G C -1.053 173.845 174.900 -0.005 0.000 1.320 29 G CA -0.584 44.513 45.100 -0.006 0.000 1.013 29 G HN 0.130 8.417 8.290 -0.005 0.000 0.593 30 S N 0.578 116.276 115.700 -0.004 0.000 2.561 30 S HA 0.125 4.593 4.470 -0.002 0.000 0.303 30 S C -0.174 174.425 174.600 -0.001 0.000 1.110 30 S CA -0.146 58.053 58.200 -0.003 0.000 1.034 30 S CB 1.720 64.918 63.200 -0.002 0.000 1.010 30 S HN -0.214 8.092 8.310 -0.005 0.000 0.482 31 S N 4.950 120.650 115.700 -0.000 0.000 2.489 31 S HA 0.219 4.690 4.470 0.001 0.000 0.291 31 S C 0.150 174.752 174.600 0.002 0.000 1.151 31 S CA 0.058 58.258 58.200 0.001 0.000 1.082 31 S CB 1.001 64.201 63.200 0.001 0.000 1.019 31 S HN 0.194 8.504 8.310 -0.000 0.000 0.492 32 G N 3.953 112.756 108.800 0.004 0.000 3.206 32 G HA2 -0.159 3.803 3.960 0.004 0.000 0.111 32 G HA3 -0.159 3.804 3.960 0.005 0.000 0.111 32 G C -1.674 173.231 174.900 0.007 0.000 1.043 32 G CA 0.183 45.285 45.100 0.005 0.000 1.273 32 G HN 0.214 8.506 8.290 0.004 0.000 0.502 33 K N 2.261 122.667 120.400 0.009 0.000 2.319 33 K HA -0.009 4.319 4.320 0.013 0.000 0.265 33 K C -0.505 176.103 176.600 0.015 0.000 1.000 33 K CA -0.001 56.294 56.287 0.013 0.000 0.943 33 K CB -0.049 32.461 32.500 0.016 0.000 0.950 33 K HN -0.022 8.234 8.250 0.008 0.000 0.485 34 E N 1.751 121.963 120.200 0.020 0.000 2.256 34 E HA 0.107 4.469 4.350 0.019 0.000 0.243 34 E C -0.751 175.870 176.600 0.036 0.000 0.925 34 E CA -0.977 55.437 56.400 0.023 0.000 0.748 34 E CB 0.328 30.042 29.700 0.022 0.000 1.206 34 E HN 0.157 8.529 8.360 0.022 0.000 0.428 35 L N 4.114 125.358 121.223 0.035 0.000 2.558 35 L HA -0.199 4.175 4.340 0.057 0.000 0.301 35 L C -1.150 175.773 176.870 0.088 0.000 1.267 35 L CA -0.810 54.062 54.840 0.053 0.000 0.854 35 L CB -0.683 41.392 42.059 0.027 0.000 1.103 35 L HN 0.175 8.419 8.230 0.023 0.000 0.522 36 P HA -0.052 4.429 4.420 0.101 0.000 0.269 36 P C -0.601 176.799 177.300 0.166 0.000 1.205 36 P CA 0.184 63.380 63.100 0.159 0.000 0.780 36 P CB 0.375 32.225 31.700 0.249 0.000 0.858 37 T N -0.902 113.709 114.554 0.095 0.000 3.031 37 T HA 0.024 4.431 4.350 0.095 0.000 0.254 37 T C 0.195 174.934 174.700 0.066 0.000 1.060 37 T CA 1.247 63.394 62.100 0.077 0.000 1.135 37 T CB 0.592 69.482 68.868 0.037 0.000 0.896 37 T HN 0.410 8.685 8.240 0.058 0.000 0.472 38 E N -0.550 119.635 120.200 -0.026 0.000 2.413 38 E HA 0.388 4.687 4.350 -0.085 0.000 0.277 38 E C -2.992 173.346 176.600 -0.436 0.000 0.958 38 E CA -3.065 53.247 56.400 -0.146 0.000 0.779 38 E CB 0.544 30.193 29.700 -0.084 0.000 1.278 38 E HN -0.459 7.880 8.360 -0.036 0.000 0.456 39 P HA 0.264 4.039 4.420 -1.191 -0.070 0.273 39 P C -1.606 175.504 177.300 -0.317 0.000 1.250 39 P CA -0.981 61.681 63.100 -0.730 0.000 0.793 39 P CB -0.389 31.026 31.700 -0.474 0.000 1.011 40 P HA 0.024 4.319 4.420 -0.208 0.000 0.272 40 P C -1.069 176.086 177.300 -0.241 0.000 1.230 40 P CA -0.217 62.763 63.100 -0.200 0.000 0.788 40 P CB 1.152 32.816 31.700 -0.060 0.000 0.949 41 Y N 0.430 120.784 120.300 0.090 0.000 2.802 41 Y HA 0.142 4.750 4.550 0.097 0.000 0.330 41 Y C -0.375 175.630 175.900 0.175 0.000 1.193 41 Y CA -1.190 56.986 58.100 0.126 0.000 1.427 41 Y CB -1.573 36.974 38.460 0.144 0.000 1.357 41 Y HN -0.134 8.220 8.280 0.123 0.000 0.501 42 T N 5.792 120.489 114.554 0.239 0.000 2.907 42 T HA 0.032 4.605 4.350 0.191 -0.109 0.298 42 T C -1.274 173.594 174.700 0.279 0.000 1.017 42 T CA 1.295 63.531 62.100 0.226 0.000 1.118 42 T CB 0.710 69.690 68.868 0.188 0.000 0.948 42 T HN -0.198 8.144 8.240 0.170 0.000 0.531 43 A N 5.043 128.029 122.820 0.276 0.000 2.449 43 A HA 0.385 4.847 4.320 0.238 0.000 0.302 43 A C -2.997 174.692 177.584 0.174 0.000 1.048 43 A CA -1.462 50.725 52.037 0.250 0.000 0.708 43 A CB 3.814 23.008 19.000 0.324 0.000 1.274 43 A HN 0.921 9.110 8.150 0.227 0.098 0.410 44 Y N 3.414 123.691 120.300 -0.040 0.000 2.330 44 Y HA 0.272 4.501 4.550 -0.536 0.000 0.336 44 Y C -2.381 173.443 175.900 -0.127 0.000 1.036 44 Y CA -1.382 56.544 58.100 -0.291 0.000 1.125 44 Y CB 2.793 41.028 38.460 -0.375 0.000 1.194 44 Y HN 0.531 8.943 8.280 0.220 0.000 0.469 45 V N 8.784 128.210 119.914 -0.812 0.000 2.419 45 V HA 0.785 4.962 4.120 -0.323 -0.251 0.287 45 V C -1.000 174.706 176.094 -0.647 0.000 1.017 45 V CA -1.389 60.612 62.300 -0.498 0.000 0.844 45 V CB 1.611 33.375 31.823 -0.099 0.000 1.011 45 V HN 0.650 8.289 8.190 -0.917 0.000 0.429 46 G N 4.167 112.644 108.800 -0.538 0.000 2.820 46 G HA2 0.324 4.181 3.960 -0.172 0.000 0.291 46 G HA3 0.324 4.222 3.960 -0.104 0.000 0.291 46 G C -2.064 172.819 174.900 -0.028 0.000 1.323 46 G CA -2.453 42.515 45.100 -0.219 0.000 1.055 46 G HN 0.341 8.399 8.290 -0.386 0.000 0.520 47 N N -3.529 115.191 118.700 0.035 0.000 2.783 47 N HA -0.371 4.374 4.740 0.010 0.000 0.247 47 N C -0.980 174.525 175.510 -0.008 0.000 1.089 47 N CA 0.761 53.820 53.050 0.014 0.000 0.690 47 N CB -0.313 38.185 38.487 0.019 0.000 0.991 47 N HN 0.166 8.592 8.380 0.077 0.000 0.552 48 L N -1.868 119.371 121.223 0.026 0.000 2.325 48 L HA 0.523 4.848 4.340 -0.024 0.000 0.278 48 L C -1.811 175.048 176.870 -0.019 0.000 1.023 48 L CA -2.912 51.946 54.840 0.030 0.000 0.811 48 L CB 0.646 42.780 42.059 0.125 0.000 1.249 48 L HN -0.744 7.526 8.230 0.067 0.000 0.431 49 P HA -0.157 4.068 4.420 -0.324 0.000 0.269 49 P C 0.301 177.558 177.300 -0.071 0.000 1.205 49 P CA 0.269 63.263 63.100 -0.176 0.000 0.780 49 P CB 0.611 32.249 31.700 -0.103 0.000 0.858 50 F N 0.697 120.716 119.950 0.115 0.000 2.146 50 F HA -0.274 4.432 4.527 0.299 0.000 0.298 50 F C 1.101 176.955 175.800 0.091 0.000 1.096 50 F CA 2.896 60.994 58.000 0.164 0.000 1.275 50 F CB -0.401 38.656 39.000 0.096 0.000 1.008 50 F HN 0.194 8.362 8.300 -0.220 0.000 0.480 51 N N -1.798 117.007 118.700 0.176 0.000 3.091 51 N HA -0.018 4.753 4.740 0.052 0.000 0.301 51 N C -1.131 174.313 175.510 -0.109 0.000 1.325 51 N CA -0.742 52.331 53.050 0.038 0.000 1.143 51 N CB -2.174 36.336 38.487 0.039 0.000 1.450 51 N HN 0.022 8.513 8.380 0.184 0.000 0.542 52 T N 2.610 116.988 114.554 -0.294 0.000 2.771 52 T HA 0.135 4.299 4.350 -0.310 0.000 0.281 52 T C -0.829 173.497 174.700 -0.625 0.000 0.982 52 T CA 0.385 62.183 62.100 -0.505 0.000 0.978 52 T CB 1.979 70.428 68.868 -0.698 0.000 0.930 52 T HN -0.504 7.478 8.240 -0.282 0.088 0.447 53 V N 1.638 121.335 119.914 -0.361 0.000 3.102 53 V HA 0.441 4.377 4.120 -0.306 0.000 0.312 53 V C -0.177 175.808 176.094 -0.181 0.000 1.135 53 V CA -3.487 58.660 62.300 -0.256 0.000 1.022 53 V CB 2.575 34.312 31.823 -0.144 0.000 1.056 53 V HN -0.248 7.777 8.190 -0.274 0.000 0.436 54 Q N 1.976 121.705 119.800 -0.117 0.000 2.182 54 Q HA -0.422 3.877 4.340 -0.068 0.000 0.213 54 Q C 2.006 177.965 176.000 -0.069 0.000 1.000 54 Q CA 4.381 60.140 55.803 -0.073 0.000 0.889 54 Q CB -0.468 28.245 28.738 -0.043 0.000 0.932 54 Q HN 0.887 9.096 8.270 -0.101 0.000 0.415 55 G N -1.261 107.496 108.800 -0.071 0.000 2.545 55 G HA2 -0.387 3.547 3.960 -0.044 0.000 0.217 55 G HA3 -0.387 3.538 3.960 -0.059 0.000 0.217 55 G C 1.099 175.958 174.900 -0.070 0.000 1.218 55 G CA 1.994 47.058 45.100 -0.060 0.000 0.787 55 G HN 0.330 8.558 8.290 -0.076 0.017 0.571 56 D N 2.943 123.285 120.400 -0.096 0.000 2.106 56 D HA -0.256 4.329 4.640 -0.090 0.000 0.191 56 D C 2.535 178.771 176.300 -0.107 0.000 0.997 56 D CA 3.460 57.396 54.000 -0.107 0.000 0.834 56 D CB -0.144 40.574 40.800 -0.138 0.000 0.956 56 D HN -0.651 7.653 8.370 -0.110 0.000 0.448 57 I N -0.961 119.546 120.570 -0.105 0.000 2.151 57 I HA -0.514 3.603 4.170 -0.088 0.000 0.243 57 I C 2.046 178.154 176.117 -0.014 0.000 1.080 57 I CA 1.954 63.218 61.300 -0.060 0.000 1.339 57 I CB -1.409 36.577 38.000 -0.024 0.000 1.039 57 I HN -0.571 7.563 8.210 -0.127 0.000 0.409 58 D N -0.158 120.234 120.400 -0.013 0.000 2.116 58 D HA -0.447 4.221 4.640 0.047 0.000 0.193 58 D C 1.621 177.923 176.300 0.004 0.000 0.998 58 D CA 3.369 57.376 54.000 0.012 0.000 0.836 58 D CB 0.035 40.831 40.800 -0.006 0.000 0.951 58 D HN -0.113 8.236 8.370 -0.034 0.000 0.449 59 A N -1.629 121.170 122.820 -0.036 0.000 1.883 59 A HA -0.319 3.987 4.320 -0.024 0.000 0.217 59 A C 2.309 179.841 177.584 -0.086 0.000 1.186 59 A CA 2.920 54.928 52.037 -0.048 0.000 0.624 59 A CB -0.655 18.310 19.000 -0.058 0.000 0.822 59 A HN -0.507 7.616 8.150 -0.046 0.000 0.444 60 I N -2.313 118.154 120.570 -0.173 0.000 2.091 60 I HA -0.519 3.478 4.170 -0.288 0.000 0.239 60 I C 1.625 177.479 176.117 -0.438 0.000 1.061 60 I CA 3.927 65.003 61.300 -0.372 0.000 1.317 60 I CB 0.120 37.760 38.000 -0.600 0.000 1.031 60 I HN -0.574 7.544 8.210 -0.154 0.000 0.401 61 F N -5.838 114.077 119.950 -0.058 0.000 2.819 61 F HA 0.180 4.676 4.527 -0.052 0.000 0.294 61 F C 0.992 176.807 175.800 0.024 0.000 1.166 61 F CA -1.388 56.597 58.000 -0.024 0.000 1.374 61 F CB -1.894 37.126 39.000 0.033 0.000 0.956 61 F HN -0.529 7.711 8.300 -0.100 0.000 0.509 62 K N 0.636 121.103 120.400 0.112 0.000 2.009 62 K HA -0.344 4.057 4.320 0.086 -0.029 0.210 62 K C 0.826 177.487 176.600 0.102 0.000 1.049 62 K CA 3.193 59.531 56.287 0.085 0.000 0.929 62 K CB -0.448 32.073 32.500 0.036 0.000 0.714 62 K HN -0.456 7.617 8.250 0.033 0.198 0.440 63 D N -1.397 119.063 120.400 0.101 0.000 2.203 63 D HA -0.260 4.424 4.640 0.073 0.000 0.199 63 D C 0.609 176.977 176.300 0.114 0.000 0.997 63 D CA 2.238 56.296 54.000 0.097 0.000 0.863 63 D CB -0.230 40.632 40.800 0.103 0.000 0.928 63 D HN 0.095 8.519 8.370 0.090 0.000 0.458 64 L N -3.867 117.455 121.223 0.164 0.000 2.567 64 L HA -0.026 4.387 4.340 0.121 0.000 0.238 64 L C 0.009 176.977 176.870 0.163 0.000 1.168 64 L CA -0.338 54.603 54.840 0.169 0.000 0.817 64 L CB 1.377 43.572 42.059 0.228 0.000 1.409 64 L HN -0.898 7.316 8.230 0.205 0.139 0.502 65 S N 0.461 116.268 115.700 0.178 0.000 2.520 65 S HA 0.259 4.791 4.470 0.104 0.000 0.324 65 S C -1.264 173.429 174.600 0.155 0.000 1.069 65 S CA -1.017 57.267 58.200 0.140 0.000 1.121 65 S CB 0.002 63.267 63.200 0.109 0.000 0.971 65 S HN -0.226 8.200 8.310 0.194 0.000 0.463 66 I N 6.585 127.188 120.570 0.055 0.000 2.304 66 I HA 0.102 4.258 4.170 -0.222 -0.119 0.291 66 I C -0.013 176.063 176.117 -0.068 0.000 1.018 66 I CA -0.338 60.903 61.300 -0.099 0.000 1.260 66 I CB 0.455 38.369 38.000 -0.144 0.000 1.390 66 I HN 0.550 8.795 8.210 0.059 0.000 0.475 67 R N 7.984 128.439 120.500 -0.075 0.000 2.057 67 R HA -0.138 4.198 4.340 -0.007 0.000 0.229 67 R C -0.143 176.127 176.300 -0.051 0.000 1.136 67 R CA 1.735 57.816 56.100 -0.032 0.000 0.952 67 R CB 0.979 31.279 30.300 0.001 0.000 0.848 67 R HN 0.187 8.391 8.270 -0.111 0.000 0.430 68 S N -5.841 109.807 115.700 -0.088 0.000 2.596 68 S HA 0.163 4.602 4.470 -0.051 0.000 0.270 68 S C -2.687 171.858 174.600 -0.093 0.000 1.155 68 S CA -1.028 57.132 58.200 -0.067 0.000 0.827 68 S CB 1.950 65.128 63.200 -0.037 0.000 1.130 68 S HN -0.711 7.525 8.310 -0.135 -0.006 0.467 69 V N 1.718 121.602 119.914 -0.050 0.000 2.841 69 V HA 0.371 4.463 4.120 -0.047 0.000 0.310 69 V C -1.552 174.556 176.094 0.024 0.000 1.090 69 V CA -0.872 61.411 62.300 -0.028 0.000 0.930 69 V CB 4.100 35.904 31.823 -0.031 0.000 1.014 69 V HN 0.276 8.447 8.190 -0.032 0.000 0.425 70 R N 6.120 126.667 120.500 0.079 0.000 2.451 70 R HA 0.361 4.745 4.340 0.072 0.000 0.307 70 R C -1.999 174.410 176.300 0.182 0.000 0.965 70 R CA -1.200 54.966 56.100 0.109 0.000 0.865 70 R CB 2.100 32.459 30.300 0.099 0.000 1.174 70 R HN 0.887 9.215 8.270 0.097 0.000 0.455 71 L N 4.819 126.138 121.223 0.159 0.000 2.344 71 L HA 0.146 4.676 4.340 0.316 0.000 0.272 71 L C -0.650 176.294 176.870 0.123 0.000 1.035 71 L CA -0.852 54.128 54.840 0.233 0.000 0.807 71 L CB 1.702 43.925 42.059 0.273 0.000 1.237 71 L HN 0.303 8.600 8.230 0.112 0.000 0.442 72 V N 1.464 121.357 119.914 -0.035 0.000 2.612 72 V HA 0.201 4.290 4.120 -0.053 0.000 0.301 72 V C -1.631 174.318 176.094 -0.242 0.000 1.046 72 V CA -0.864 61.311 62.300 -0.208 0.000 0.946 72 V CB 2.212 33.707 31.823 -0.546 0.000 1.003 72 V HN 0.089 8.224 8.190 -0.092 0.000 0.459 73 R N 1.906 122.326 120.500 -0.134 0.000 2.604 73 R HA 0.283 4.710 4.340 -0.126 -0.162 0.270 73 R C -1.657 174.613 176.300 -0.049 0.000 1.052 73 R CA -1.299 54.753 56.100 -0.081 0.000 0.902 73 R CB 4.187 34.485 30.300 -0.003 0.000 1.233 73 R HN 0.114 8.334 8.270 -0.084 0.000 0.455 74 D N 1.793 122.170 120.400 -0.038 0.000 2.363 74 D HA 0.026 4.666 4.640 0.000 0.000 0.240 74 D C 1.233 177.532 176.300 -0.001 0.000 1.236 74 D CA 0.273 54.266 54.000 -0.011 0.000 0.927 74 D CB 2.234 43.029 40.800 -0.009 0.000 1.150 74 D HN -0.064 8.278 8.370 -0.046 0.000 0.458 75 K N 0.518 120.921 120.400 0.006 0.000 2.211 75 K HA -0.114 4.209 4.320 0.006 0.000 0.201 75 K C 0.096 176.698 176.600 0.003 0.000 1.052 75 K CA 1.666 57.956 56.287 0.006 0.000 0.973 75 K CB 0.254 32.760 32.500 0.009 0.000 0.766 75 K HN 0.244 8.500 8.250 0.010 0.000 0.466 76 D N 1.004 121.405 120.400 0.001 0.000 2.278 76 D HA -0.024 4.616 4.640 -0.001 0.000 0.228 76 D C 1.817 178.115 176.300 -0.005 0.000 1.020 76 D CA 2.201 56.200 54.000 -0.001 0.000 0.922 76 D CB 0.289 41.088 40.800 -0.002 0.000 1.051 76 D HN -0.346 8.260 8.370 0.003 -0.235 0.452 77 T N -1.569 112.980 114.554 -0.009 0.000 2.708 77 T HA -0.233 4.109 4.350 -0.014 0.000 0.266 77 T C 0.231 174.928 174.700 -0.006 0.000 1.037 77 T CA 1.451 63.544 62.100 -0.013 0.000 1.146 77 T CB 0.424 69.278 68.868 -0.024 0.000 0.865 77 T HN -0.459 7.923 8.240 -0.009 -0.147 0.435 78 D N -1.032 119.366 120.400 -0.003 0.000 2.809 78 D HA -0.319 4.541 4.640 0.003 -0.218 0.234 78 D C -1.840 174.469 176.300 0.016 0.000 1.111 78 D CA 1.107 55.110 54.000 0.005 0.000 0.726 78 D CB -0.859 39.945 40.800 0.006 0.000 1.089 78 D HN 0.180 8.547 8.370 -0.006 0.000 0.436 79 K N -2.991 117.419 120.400 0.017 0.000 2.426 79 K HA 0.252 4.616 4.320 0.073 0.000 0.251 79 K C -0.515 176.134 176.600 0.083 0.000 0.941 79 K CA -2.291 54.030 56.287 0.055 0.000 0.808 79 K CB 2.454 34.976 32.500 0.037 0.000 1.265 79 K HN -0.899 7.351 8.250 -0.000 0.000 0.432 80 F N 3.596 123.536 119.950 -0.016 0.000 2.537 80 F HA -0.306 4.412 4.527 -0.088 -0.243 0.402 80 F C 0.988 176.780 175.800 -0.013 0.000 1.005 80 F CA 1.249 59.228 58.000 -0.035 0.000 1.203 80 F CB 0.351 39.350 39.000 -0.002 0.000 0.955 80 F HN 0.494 8.960 8.300 0.276 0.000 0.547 81 K N 6.698 126.690 120.400 -0.679 0.000 2.076 81 K HA -0.059 4.170 4.320 -0.153 0.000 0.204 81 K C 0.538 176.904 176.600 -0.390 0.000 1.051 81 K CA 1.288 57.287 56.287 -0.480 0.000 0.949 81 K CB 0.647 32.737 32.500 -0.683 0.000 0.726 81 K HN 0.008 7.651 8.250 -1.012 0.000 0.443 82 G N -4.373 103.826 108.800 -1.001 0.000 2.935 82 G HA2 -0.164 3.920 3.960 0.017 0.000 0.213 82 G HA3 -0.164 3.766 3.960 -0.051 0.000 0.213 82 G C -2.356 172.410 174.900 -0.223 0.000 0.984 82 G CA -0.206 44.691 45.100 -0.339 0.000 0.790 82 G HN 0.014 7.076 8.290 -2.046 0.000 0.538 83 F N -2.243 117.441 119.950 -0.445 0.000 2.563 83 F HA 1.027 5.571 4.527 -0.192 -0.133 0.316 83 F C -2.412 173.305 175.800 -0.138 0.000 1.076 83 F CA -3.211 54.660 58.000 -0.214 0.000 0.921 83 F CB 2.671 41.662 39.000 -0.016 0.000 1.209 83 F HN -0.800 6.608 8.300 -1.487 0.000 0.462 84 C N -1.685 117.660 119.300 0.074 0.000 3.239 84 C HA 0.419 5.103 4.460 0.372 0.000 0.317 84 C C -2.657 172.368 174.990 0.059 0.000 1.310 84 C CA -2.940 56.210 59.018 0.219 0.000 1.371 84 C CB 3.260 31.199 27.740 0.332 0.000 1.714 84 C HN 0.491 8.643 8.230 -0.130 0.000 0.473 85 Y N -0.853 119.525 120.300 0.130 0.000 2.335 85 Y HA 0.619 5.396 4.550 0.116 -0.157 0.338 85 Y C -0.522 175.391 175.900 0.021 0.000 0.977 85 Y CA -1.579 56.587 58.100 0.110 0.000 1.114 85 Y CB 1.485 40.037 38.460 0.153 0.000 1.182 85 Y HN 0.778 9.393 8.280 0.559 0.000 0.463 86 V N 3.175 123.124 119.914 0.058 0.000 2.483 86 V HA 0.150 4.195 4.120 -0.125 0.000 0.295 86 V C -1.722 174.211 176.094 -0.269 0.000 1.035 86 V CA -0.780 61.422 62.300 -0.163 0.000 0.896 86 V CB 2.387 34.015 31.823 -0.325 0.000 0.986 86 V HN 1.014 9.140 8.190 0.054 0.096 0.447 87 E N 4.971 124.959 120.200 -0.353 0.000 2.191 87 E HA 0.427 4.885 4.350 -0.067 -0.148 0.274 87 E C -1.265 175.036 176.600 -0.499 0.000 0.948 87 E CA -2.194 54.058 56.400 -0.246 0.000 0.802 87 E CB 3.360 33.011 29.700 -0.082 0.000 1.137 87 E HN 0.537 8.707 8.360 -0.317 0.000 0.397 88 F N 2.500 122.490 119.950 0.067 0.000 2.546 88 F HA 0.361 4.900 4.527 0.020 0.000 0.320 88 F C 0.037 175.923 175.800 0.144 0.000 1.076 88 F CA -0.671 57.365 58.000 0.060 0.000 0.928 88 F CB 3.145 42.146 39.000 0.002 0.000 1.189 88 F HN 0.126 8.579 8.300 0.254 0.000 0.465 89 D N 1.920 122.492 120.400 0.287 0.000 2.088 89 D HA -0.271 4.477 4.640 0.180 0.000 0.196 89 D C -0.254 176.253 176.300 0.346 0.000 0.983 89 D CA 2.921 57.058 54.000 0.228 0.000 0.846 89 D CB 0.679 41.567 40.800 0.147 0.000 0.992 89 D HN -0.067 8.464 8.370 0.268 0.000 0.448 90 E N -3.845 116.500 120.200 0.243 0.000 2.254 90 E HA 0.136 4.765 4.350 0.464 0.000 0.258 90 E C 0.610 176.995 176.600 -0.358 0.000 1.033 90 E CA -0.964 55.537 56.400 0.167 0.000 0.893 90 E CB 1.735 31.468 29.700 0.055 0.000 1.204 90 E HN -0.212 8.249 8.360 0.169 0.000 0.425 91 V N 0.978 120.348 119.914 -0.908 0.000 2.427 91 V HA -0.349 2.528 4.120 -2.072 0.000 0.248 91 V C 0.488 176.239 176.094 -0.572 0.000 1.051 91 V CA 3.556 65.082 62.300 -1.291 0.000 1.048 91 V CB 0.104 31.408 31.823 -0.865 0.000 0.666 91 V HN 0.299 8.232 8.190 -0.429 0.000 0.456 92 D N 0.563 120.763 120.400 -0.332 0.000 2.127 92 D HA -0.406 4.117 4.640 -0.195 0.000 0.190 92 D C 2.042 178.185 176.300 -0.262 0.000 1.000 92 D CA 5.275 59.144 54.000 -0.218 0.000 0.839 92 D CB -1.112 39.614 40.800 -0.122 0.000 0.955 92 D HN 0.251 8.440 8.370 -0.276 0.015 0.446 93 S N -0.478 115.062 115.700 -0.266 0.000 2.359 93 S HA -0.304 4.018 4.470 -0.247 0.000 0.223 93 S C 1.665 175.771 174.600 -0.823 0.000 1.039 93 S CA 3.452 61.428 58.200 -0.373 0.000 1.042 93 S CB -0.270 62.842 63.200 -0.146 0.000 0.915 93 S HN -0.209 7.982 8.310 -0.197 0.000 0.439 94 L N 1.446 122.123 121.223 -0.910 0.000 1.970 94 L HA -0.402 2.937 4.340 -1.668 0.000 0.212 94 L C 1.068 177.620 176.870 -0.531 0.000 1.071 94 L CA 3.166 57.446 54.840 -0.933 0.000 0.751 94 L CB -0.366 41.429 42.059 -0.440 0.000 0.889 94 L HN -0.909 6.940 8.230 -0.636 0.000 0.432 95 K N -1.536 118.647 120.400 -0.362 0.000 2.059 95 K HA -0.539 3.685 4.320 -0.161 0.000 0.212 95 K C 2.450 178.959 176.600 -0.151 0.000 1.050 95 K CA 3.670 59.832 56.287 -0.208 0.000 0.927 95 K CB -0.129 32.268 32.500 -0.172 0.000 0.714 95 K HN 0.150 8.161 8.250 -0.398 0.000 0.447 96 E N -1.932 118.168 120.200 -0.168 0.000 2.153 96 E HA -0.292 4.053 4.350 -0.008 0.000 0.194 96 E C 2.057 178.716 176.600 0.098 0.000 0.988 96 E CA 2.831 59.207 56.400 -0.040 0.000 0.811 96 E CB -0.135 29.546 29.700 -0.032 0.000 0.746 96 E HN -0.142 8.078 8.360 -0.234 0.000 0.466 97 A N -1.415 121.322 122.820 -0.140 0.000 2.119 97 A HA -0.120 4.295 4.320 0.159 0.000 0.216 97 A C 2.156 179.809 177.584 0.116 0.000 1.152 97 A CA 2.531 54.491 52.037 -0.129 0.000 0.708 97 A CB -0.474 18.007 19.000 -0.864 0.000 0.805 97 A HN -0.102 7.689 8.150 -0.396 0.122 0.460 98 L N -4.130 117.106 121.223 0.022 0.000 2.478 98 L HA -0.143 4.244 4.340 0.078 0.000 0.223 98 L C 1.151 178.096 176.870 0.124 0.000 1.140 98 L CA 1.257 56.134 54.840 0.063 0.000 0.842 98 L CB -0.142 41.912 42.059 -0.008 0.000 0.953 98 L HN -0.092 7.917 8.230 -0.081 0.172 0.452 99 T N -2.940 111.708 114.554 0.156 0.000 3.194 99 T HA -0.042 4.319 4.350 0.019 0.000 0.251 99 T C 0.556 175.253 174.700 -0.006 0.000 1.132 99 T CA 1.184 63.309 62.100 0.042 0.000 1.028 99 T CB -0.982 67.858 68.868 -0.047 0.000 0.976 99 T HN -0.447 7.743 8.240 0.199 0.169 0.535 100 Y N -0.159 120.182 120.300 0.068 0.000 2.457 100 Y HA 0.058 4.643 4.550 0.057 0.000 0.263 100 Y C -0.787 175.151 175.900 0.064 0.000 1.164 100 Y CA -0.196 57.954 58.100 0.084 0.000 1.274 100 Y CB -0.081 38.481 38.460 0.170 0.000 1.097 100 Y HN -0.742 7.727 8.280 0.483 0.101 0.523 101 D N -0.081 120.423 120.400 0.174 0.000 2.489 101 D HA -0.128 4.591 4.640 0.131 0.000 0.237 101 D C 0.432 176.773 176.300 0.068 0.000 1.212 101 D CA 0.403 54.472 54.000 0.115 0.000 1.058 101 D CB -1.804 39.051 40.800 0.093 0.000 1.098 101 D HN -0.811 7.588 8.370 0.163 0.069 0.509 102 G N 3.169 112.007 108.800 0.063 0.000 3.254 102 G HA2 -0.171 3.809 3.960 0.033 0.000 0.219 102 G HA3 -0.171 3.801 3.960 0.019 0.000 0.219 102 G C -1.052 173.861 174.900 0.022 0.000 0.964 102 G CA -0.111 45.008 45.100 0.033 0.000 0.823 102 G HN -0.361 7.955 8.290 0.087 0.026 0.579 103 A N 1.150 123.988 122.820 0.031 0.000 2.280 103 A HA 0.201 4.517 4.320 -0.007 0.000 0.268 103 A C -1.523 176.077 177.584 0.028 0.000 1.111 103 A CA -0.274 51.772 52.037 0.016 0.000 0.814 103 A CB 1.237 20.242 19.000 0.009 0.000 1.093 103 A HN -0.379 7.805 8.150 0.058 0.000 0.498 104 L N -2.051 119.180 121.223 0.014 0.000 2.341 104 L HA 0.135 4.539 4.340 0.013 -0.056 0.278 104 L C -0.997 175.876 176.870 0.005 0.000 1.005 104 L CA -1.016 53.830 54.840 0.009 0.000 0.818 104 L CB 1.956 44.015 42.059 0.001 0.000 1.259 104 L HN 0.011 8.243 8.230 0.003 0.000 0.418 105 L N 4.308 125.530 121.223 -0.002 0.000 2.321 105 L HA 0.199 4.529 4.340 -0.016 0.000 0.272 105 L C 0.058 176.914 176.870 -0.024 0.000 1.050 105 L CA -1.305 53.525 54.840 -0.017 0.000 0.893 105 L CB 0.132 42.173 42.059 -0.030 0.000 1.272 105 L HN 0.467 8.594 8.230 -0.001 0.102 0.435 106 G N 7.117 115.904 108.800 -0.021 0.000 2.620 106 G HA2 -0.477 3.472 3.960 -0.018 0.000 0.315 106 G HA3 -0.477 3.468 3.960 -0.025 0.000 0.315 106 G C -0.029 174.861 174.900 -0.016 0.000 1.179 106 G CA 1.347 46.435 45.100 -0.020 0.000 0.971 106 G HN 0.435 8.714 8.290 -0.018 0.000 0.544 107 D N 4.229 124.619 120.400 -0.018 0.000 2.395 107 D HA 0.122 4.756 4.640 -0.009 0.000 0.226 107 D C -0.389 175.901 176.300 -0.016 0.000 1.146 107 D CA -0.037 53.956 54.000 -0.013 0.000 0.830 107 D CB 0.506 41.300 40.800 -0.010 0.000 0.958 107 D HN 0.197 8.553 8.370 -0.022 0.000 0.501 108 R N -1.660 118.828 120.500 -0.020 0.000 2.810 108 R HA 0.281 4.611 4.340 -0.017 0.000 0.266 108 R C -1.677 174.616 176.300 -0.011 0.000 1.061 108 R CA -1.424 54.663 56.100 -0.021 0.000 0.943 108 R CB 4.037 34.313 30.300 -0.040 0.000 1.237 108 R HN -0.439 7.612 8.270 -0.020 0.208 0.459 109 S N -1.473 114.224 115.700 -0.004 0.000 2.739 109 S HA 0.326 4.803 4.470 0.011 0.000 0.306 109 S C -0.984 173.626 174.600 0.017 0.000 1.115 109 S CA -0.955 57.251 58.200 0.010 0.000 0.985 109 S CB 1.695 64.905 63.200 0.017 0.000 1.133 109 S HN 0.044 8.349 8.310 -0.008 0.000 0.541 110 L N -0.209 121.038 121.223 0.039 0.000 2.342 110 L HA 0.167 4.529 4.340 0.036 0.000 0.271 110 L C -0.756 176.159 176.870 0.074 0.000 1.008 110 L CA -0.879 53.995 54.840 0.058 0.000 0.818 110 L CB 2.416 44.533 42.059 0.097 0.000 1.296 110 L HN -0.219 8.037 8.230 0.044 0.000 0.427 111 R N 3.035 123.578 120.500 0.070 0.000 2.467 111 R HA 0.269 4.670 4.340 0.101 0.000 0.299 111 R C -2.427 173.929 176.300 0.095 0.000 1.120 111 R CA -1.578 54.576 56.100 0.091 0.000 0.940 111 R CB 1.457 31.819 30.300 0.103 0.000 1.161 111 R HN 0.011 8.310 8.270 0.048 0.000 0.506 112 V N 5.435 125.428 119.914 0.132 0.000 2.384 112 V HA 0.850 5.258 4.120 0.104 -0.226 0.287 112 V C -0.716 175.464 176.094 0.144 0.000 1.020 112 V CA -1.549 60.833 62.300 0.136 0.000 0.850 112 V CB 2.029 33.951 31.823 0.165 0.000 0.987 112 V HN 0.231 8.503 8.190 0.136 0.000 0.436 113 D N 6.156 126.663 120.400 0.179 0.000 2.602 113 D HA 0.336 5.038 4.640 0.104 0.000 0.236 113 D C -1.744 174.642 176.300 0.143 0.000 1.209 113 D CA -1.485 52.602 54.000 0.144 0.000 0.831 113 D CB 4.637 45.515 40.800 0.132 0.000 1.478 113 D HN 0.173 8.671 8.370 0.212 0.000 0.438 114 I N 1.094 121.724 120.570 0.100 0.000 2.505 114 I HA -0.069 4.182 4.170 0.135 0.000 0.287 114 I C 0.101 176.287 176.117 0.116 0.000 1.104 114 I CA 0.933 62.300 61.300 0.111 0.000 1.387 114 I CB 0.223 38.274 38.000 0.085 0.000 1.404 114 I HN 0.378 8.634 8.210 0.077 0.000 0.528 115 A N 9.523 132.449 122.820 0.177 0.000 3.030 115 A HA -0.085 4.325 4.320 0.150 0.000 0.273 115 A C -0.399 177.273 177.584 0.146 0.000 1.841 115 A CA -0.305 51.858 52.037 0.211 0.000 1.479 115 A CB -1.413 17.844 19.000 0.428 0.000 1.048 115 A HN 0.567 8.842 8.150 0.208 0.000 0.612 116 E N 1.855 122.106 120.200 0.084 0.000 2.461 116 E HA -0.212 4.176 4.350 0.063 0.000 0.263 116 E C 0.143 176.770 176.600 0.046 0.000 1.143 116 E CA 0.864 57.298 56.400 0.056 0.000 0.994 116 E CB 0.921 30.640 29.700 0.031 0.000 0.973 116 E HN -0.197 8.159 8.360 0.064 0.042 0.457 117 G N -0.871 107.946 108.800 0.029 0.000 2.703 117 G HA2 0.025 3.991 3.960 0.009 0.000 0.294 117 G HA3 0.025 3.994 3.960 0.014 0.000 0.294 117 G C -1.111 173.792 174.900 0.005 0.000 1.451 117 G CA -0.633 44.475 45.100 0.014 0.000 0.869 117 G HN -0.246 8.060 8.290 0.027 0.000 0.516 118 R N 0.645 121.143 120.500 -0.002 0.000 2.924 118 R HA -0.103 4.235 4.340 -0.003 0.000 0.272 118 R C -0.474 175.824 176.300 -0.004 0.000 1.012 118 R CA 0.264 56.362 56.100 -0.004 0.000 1.171 118 R CB 0.775 31.071 30.300 -0.008 0.000 1.086 118 R HN 0.284 8.550 8.270 -0.005 0.000 0.489 119 K N 0.011 120.408 120.400 -0.004 0.000 2.425 119 K HA 0.184 4.501 4.320 -0.006 0.000 0.259 119 K C -0.901 175.695 176.600 -0.007 0.000 0.978 119 K CA -0.637 55.647 56.287 -0.005 0.000 0.883 119 K CB 0.366 32.865 32.500 -0.003 0.000 1.110 119 K HN 0.037 8.285 8.250 -0.004 0.000 0.436 120 Q N 5.939 125.734 119.800 -0.009 0.000 2.347 120 Q HA 0.229 4.564 4.340 -0.008 0.000 0.262 120 Q C -0.951 175.044 176.000 -0.009 0.000 0.980 120 Q CA 0.117 55.915 55.803 -0.009 0.000 0.867 120 Q CB 1.119 29.851 28.738 -0.010 0.000 1.242 120 Q HN 0.380 8.644 8.270 -0.010 0.000 0.453 121 D N 1.503 121.899 120.400 -0.007 0.000 2.626 121 D HA 0.120 4.755 4.640 -0.008 0.000 0.278 121 D C -1.134 175.162 176.300 -0.006 0.000 1.211 121 D CA -0.742 53.254 54.000 -0.007 0.000 0.903 121 D CB 0.858 41.654 40.800 -0.006 0.000 1.408 121 D HN 0.050 8.416 8.370 -0.007 0.000 0.454 122 K N -0.896 119.500 120.400 -0.006 0.000 2.336 122 K HA 0.052 4.369 4.320 -0.005 0.000 0.262 122 K C 0.222 176.820 176.600 -0.004 0.000 0.992 122 K CA -0.060 56.224 56.287 -0.005 0.000 0.927 122 K CB 0.621 33.118 32.500 -0.004 0.000 0.956 122 K HN 0.025 8.272 8.250 -0.006 0.000 0.495 123 S N -0.517 115.181 115.700 -0.004 0.000 2.593 123 S HA 0.016 4.484 4.470 -0.003 0.000 0.217 123 S C -0.623 173.975 174.600 -0.003 0.000 0.966 123 S CA -0.055 58.143 58.200 -0.003 0.000 0.914 123 S CB 1.044 64.243 63.200 -0.003 0.000 0.776 123 S HN 0.116 8.424 8.310 -0.004 0.000 0.523 124 G N 0.614 109.413 108.800 -0.003 0.000 3.332 124 G HA2 0.006 3.965 3.960 -0.002 0.000 0.300 124 G HA3 0.006 3.965 3.960 -0.002 0.000 0.300 124 G C -3.273 171.626 174.900 -0.002 0.000 2.973 124 G CA -0.575 44.523 45.100 -0.002 0.000 0.684 124 G HN -0.522 7.699 8.290 -0.003 0.068 0.317 125 P HA -0.094 4.324 4.420 -0.003 0.000 0.243 125 P C -1.058 176.241 177.300 -0.002 0.000 1.134 125 P CA 0.450 63.548 63.100 -0.002 0.000 1.109 125 P CB -0.039 31.660 31.700 -0.002 0.000 1.140 126 S N 4.070 119.769 115.700 -0.002 0.000 2.371 126 S HA -0.035 4.435 4.470 -0.001 0.000 0.221 126 S C 0.145 174.744 174.600 -0.001 0.000 1.036 126 S CA 1.108 59.307 58.200 -0.002 0.000 0.965 126 S CB 0.508 63.707 63.200 -0.002 0.000 0.845 126 S HN 0.013 8.322 8.310 -0.002 0.000 0.475 127 S N 0.605 116.304 115.700 -0.002 0.000 3.074 127 S HA -0.127 4.342 4.470 -0.001 0.000 0.359 127 S C 0.149 174.748 174.600 -0.001 0.000 1.207 127 S CA 0.878 59.077 58.200 -0.002 0.000 1.061 127 S CB 0.412 63.611 63.200 -0.002 0.000 0.769 127 S HN -0.102 8.207 8.310 -0.002 0.000 0.512 128 G N 0.000 108.800 108.800 -0.001 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 128 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 128 G HN 0.000 8.290 8.290 -0.001 0.000 0.925