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 3m8j_1_B DATA FIRST_RESID 10 DATA SEQUENCE GGDAFLLKLR ESALSSGSMS EEQFFLLIGI SSIHSDRVIL AMKDYLVSGH DATA SEQUENCE SRKDVCEKYQ MNNGYFSTTL GRLTRLNVLV ARLAPYYT 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 10 G C 0.000 174.942 174.900 0.070 0.000 0.946 10 G CA 0.000 45.118 45.100 0.031 0.000 0.502 11 G N -0.201 108.636 108.800 0.063 0.000 2.422 11 G HA2 0.013 3.974 3.960 0.002 0.000 0.218 11 G HA3 0.013 3.974 3.960 0.002 0.000 0.218 11 G C 1.163 176.165 174.900 0.170 0.000 1.140 11 G CA 1.904 47.076 45.100 0.121 0.000 0.775 11 G HN 0.593 nan 8.290 nan 0.000 0.545 12 D N 0.519 120.981 120.400 0.104 0.000 2.117 12 D HA 0.057 4.699 4.640 0.002 0.000 0.198 12 D C 2.699 179.049 176.300 0.084 0.000 0.982 12 D CA 1.307 55.356 54.000 0.081 0.000 0.828 12 D CB -0.194 40.636 40.800 0.052 0.000 0.967 12 D HN 0.215 nan 8.370 nan 0.000 0.464 13 A N -0.423 122.452 122.820 0.093 0.000 1.969 13 A HA -0.092 4.229 4.320 0.002 0.000 0.218 13 A C 2.056 179.713 177.584 0.122 0.000 1.169 13 A CA 0.970 53.058 52.037 0.084 0.000 0.635 13 A CB -1.086 17.960 19.000 0.076 0.000 0.810 13 A HN 0.438 nan 8.150 nan 0.000 0.445 14 F N 0.794 120.749 119.950 0.008 0.000 2.095 14 F HA -0.182 4.346 4.527 0.001 0.000 0.298 14 F C 1.840 177.645 175.800 0.008 0.000 1.104 14 F CA 1.840 59.845 58.000 0.007 0.000 1.232 14 F CB -0.395 38.609 39.000 0.006 0.000 0.987 14 F HN 0.150 nan 8.300 nan 0.000 0.475 15 L N -0.291 120.894 121.223 -0.063 0.000 2.083 15 L HA -0.232 4.109 4.340 0.002 0.000 0.209 15 L C 2.501 179.281 176.870 -0.152 0.000 1.083 15 L CA 1.082 55.812 54.840 -0.185 0.000 0.752 15 L CB -0.752 41.291 42.059 -0.027 0.000 0.899 15 L HN 0.228 nan 8.230 nan 0.000 0.433 16 L N -0.255 120.927 121.223 -0.069 0.000 2.046 16 L HA -0.222 4.119 4.340 0.002 0.000 0.208 16 L C 2.668 179.493 176.870 -0.074 0.000 1.077 16 L CA 1.040 55.850 54.840 -0.051 0.000 0.747 16 L CB -0.465 41.587 42.059 -0.013 0.000 0.896 16 L HN 0.185 nan 8.230 nan 0.000 0.432 17 K N 0.872 121.218 120.400 -0.090 0.000 2.097 17 K HA -0.132 4.190 4.320 0.002 0.000 0.206 17 K C 1.940 178.453 176.600 -0.145 0.000 1.049 17 K CA 1.488 57.722 56.287 -0.088 0.000 0.933 17 K CB -0.348 32.122 32.500 -0.051 0.000 0.717 17 K HN 0.186 nan 8.250 nan 0.000 0.442 18 L N 0.055 121.114 121.223 -0.273 0.000 2.093 18 L HA -0.081 4.260 4.340 0.002 0.000 0.208 18 L C 2.732 179.518 176.870 -0.141 0.000 1.085 18 L CA 1.347 56.033 54.840 -0.257 0.000 0.755 18 L CB -0.437 41.381 42.059 -0.402 0.000 0.904 18 L HN 0.243 nan 8.230 nan 0.000 0.435 19 R N 0.767 121.197 120.500 -0.116 0.000 2.083 19 R HA -0.199 4.142 4.340 0.002 0.000 0.237 19 R C 2.051 178.327 176.300 -0.040 0.000 1.137 19 R CA 1.796 57.860 56.100 -0.061 0.000 0.951 19 R CB -0.081 30.191 30.300 -0.047 0.000 0.851 19 R HN 0.392 nan 8.270 nan 0.000 0.434 20 E N -0.568 119.606 120.200 -0.043 0.000 2.268 20 E HA -0.059 4.292 4.350 0.002 0.000 0.195 20 E C 1.023 177.611 176.600 -0.021 0.000 0.995 20 E CA 1.150 57.535 56.400 -0.025 0.000 0.836 20 E CB 0.294 29.982 29.700 -0.021 0.000 0.763 20 E HN 0.256 nan 8.360 nan 0.000 0.491 21 S N 0.247 115.928 115.700 -0.032 0.000 2.554 21 S HA 0.281 4.752 4.470 0.002 0.000 0.226 21 S C 0.306 174.896 174.600 -0.016 0.000 0.980 21 S CA -0.321 57.866 58.200 -0.022 0.000 0.939 21 S CB 0.888 64.071 63.200 -0.028 0.000 0.832 21 S HN 0.248 nan 8.310 nan 0.000 0.486 22 A N 2.021 124.833 122.820 -0.014 0.000 2.567 22 A HA 0.262 4.583 4.320 0.002 0.000 0.240 22 A C 0.316 177.917 177.584 0.029 0.000 1.053 22 A CA 0.108 52.148 52.037 0.004 0.000 0.755 22 A CB -0.259 18.753 19.000 0.020 0.000 0.978 22 A HN 0.536 nan 8.150 nan 0.000 0.507 23 L N 2.910 124.157 121.223 0.041 0.000 2.453 23 L HA 0.204 4.546 4.340 0.002 0.000 0.272 23 L C 1.109 178.052 176.870 0.121 0.000 1.182 23 L CA 0.006 54.883 54.840 0.061 0.000 0.858 23 L CB 0.633 42.730 42.059 0.063 0.000 1.120 23 L HN 0.942 nan 8.230 nan 0.000 0.474 24 S N 0.980 116.709 115.700 0.049 0.000 2.747 24 S HA 0.365 4.836 4.470 0.002 0.000 0.300 24 S C -0.138 174.293 174.600 -0.282 0.000 1.121 24 S CA -0.866 57.340 58.200 0.010 0.000 0.995 24 S CB 1.683 64.872 63.200 -0.019 0.000 1.113 24 S HN 0.542 nan 8.310 nan 0.000 0.547 25 S N -0.084 115.278 115.700 -0.563 0.000 2.537 25 S HA 0.424 4.895 4.470 0.002 0.000 0.286 25 S C 1.373 175.728 174.600 -0.408 0.000 1.299 25 S CA 0.640 58.309 58.200 -0.885 0.000 1.067 25 S CB -0.964 61.855 63.200 -0.636 0.000 0.864 25 S HN 2.284 nan 8.310 nan 0.000 0.494 26 G N 3.263 111.846 108.800 -0.363 0.000 2.179 26 G HA2 -0.286 3.675 3.960 0.002 0.000 0.257 26 G HA3 -0.286 3.675 3.960 0.002 0.000 0.257 26 G C 0.693 175.504 174.900 -0.150 0.000 1.010 26 G CA 0.727 45.702 45.100 -0.208 0.000 0.736 26 G HN 1.448 nan 8.290 nan 0.000 0.513 27 S N -1.169 114.440 115.700 -0.151 0.000 2.562 27 S HA 0.491 4.963 4.470 0.002 0.000 0.221 27 S C 0.975 175.540 174.600 -0.058 0.000 0.975 27 S CA 1.111 59.259 58.200 -0.087 0.000 0.918 27 S CB -0.223 62.937 63.200 -0.067 0.000 0.772 27 S HN 1.542 nan 8.310 nan 0.000 0.531 28 M N -0.341 119.217 119.600 -0.069 0.000 2.682 28 M HA 0.607 5.089 4.480 0.002 0.000 0.272 28 M C -0.721 175.554 176.300 -0.042 0.000 1.232 28 M CA -0.923 54.357 55.300 -0.035 0.000 0.849 28 M CB 1.599 34.201 32.600 0.003 0.000 1.695 28 M HN 0.004 nan 8.290 nan 0.000 0.481 29 S N -0.383 115.312 115.700 -0.008 0.000 2.614 29 S HA 0.214 4.685 4.470 0.002 0.000 0.265 29 S C 0.640 175.259 174.600 0.031 0.000 1.303 29 S CA 0.241 58.443 58.200 0.003 0.000 1.000 29 S CB 1.440 64.654 63.200 0.023 0.000 0.935 29 S HN 0.974 nan 8.310 nan 0.000 0.551 30 E N 0.688 120.917 120.200 0.047 0.000 2.085 30 E HA -0.213 4.138 4.350 0.002 0.000 0.194 30 E C 1.561 178.314 176.600 0.254 0.000 0.994 30 E CA 1.705 58.179 56.400 0.123 0.000 0.801 30 E CB -0.154 29.649 29.700 0.172 0.000 0.743 30 E HN 0.831 nan 8.360 nan 0.000 0.453 31 E N 0.377 120.695 120.200 0.197 0.000 2.107 31 E HA -0.191 4.160 4.350 0.002 0.000 0.191 31 E C 1.937 178.625 176.600 0.146 0.000 0.982 31 E CA 0.985 57.506 56.400 0.202 0.000 0.809 31 E CB -0.151 29.622 29.700 0.122 0.000 0.756 31 E HN 0.285 nan 8.360 nan 0.000 0.459 32 Q N -0.189 119.669 119.800 0.096 0.000 2.061 32 Q HA -0.217 4.124 4.340 0.002 0.000 0.204 32 Q C 1.990 178.012 176.000 0.037 0.000 0.984 32 Q CA 1.485 57.320 55.803 0.054 0.000 0.846 32 Q CB -0.228 28.533 28.738 0.039 0.000 0.902 32 Q HN 0.368 nan 8.270 nan 0.000 0.421 33 F N 0.315 120.198 119.950 -0.112 0.000 2.095 33 F HA -0.234 4.294 4.527 0.002 0.000 0.298 33 F C 1.512 177.152 175.800 -0.267 0.000 1.104 33 F CA 1.476 59.334 58.000 -0.236 0.000 1.232 33 F CB -0.398 38.374 39.000 -0.379 0.000 0.987 33 F HN 0.092 nan 8.300 nan 0.000 0.475 34 F N 0.312 120.218 119.950 -0.074 0.000 2.234 34 F HA -0.128 4.400 4.527 0.002 0.000 0.299 34 F C 2.207 177.897 175.800 -0.184 0.000 1.087 34 F CA 1.144 59.038 58.000 -0.176 0.000 1.340 34 F CB -0.975 38.023 39.000 -0.002 0.000 1.031 34 F HN -0.014 nan 8.300 nan 0.000 0.500 35 L N -0.835 120.407 121.223 0.031 0.000 2.056 35 L HA -0.221 4.121 4.340 0.002 0.000 0.207 35 L C 2.356 179.171 176.870 -0.091 0.000 1.078 35 L CA 1.010 55.838 54.840 -0.020 0.000 0.749 35 L CB -0.596 41.454 42.059 -0.014 0.000 0.901 35 L HN 0.135 nan 8.230 nan 0.000 0.433 36 L N -0.783 120.343 121.223 -0.161 0.000 2.046 36 L HA -0.247 4.095 4.340 0.002 0.000 0.208 36 L C 2.503 179.232 176.870 -0.236 0.000 1.077 36 L CA 0.891 55.619 54.840 -0.187 0.000 0.747 36 L CB -0.432 41.507 42.059 -0.200 0.000 0.896 36 L HN 0.233 nan 8.230 nan 0.000 0.432 37 I N 0.234 120.573 120.570 -0.384 0.000 2.208 37 I HA -0.211 3.960 4.170 0.002 0.000 0.245 37 I C 2.661 178.706 176.117 -0.120 0.000 1.097 37 I CA 1.767 62.885 61.300 -0.304 0.000 1.363 37 I CB -1.882 35.875 38.000 -0.404 0.000 1.051 37 I HN 0.263 nan 8.210 nan 0.000 0.413 38 G N 1.901 110.656 108.800 -0.074 0.000 2.442 38 G HA2 -0.233 3.728 3.960 0.002 0.000 0.219 38 G HA3 -0.233 3.728 3.960 0.002 0.000 0.219 38 G C 1.640 176.518 174.900 -0.037 0.000 1.141 38 G CA 1.002 46.083 45.100 -0.031 0.000 0.763 38 G HN 0.583 nan 8.290 nan 0.000 0.554 39 I N 0.171 120.708 120.570 -0.054 0.000 2.761 39 I HA 0.174 4.345 4.170 0.002 0.000 0.261 39 I C 1.604 177.698 176.117 -0.038 0.000 1.198 39 I CA 0.431 61.705 61.300 -0.044 0.000 1.482 39 I CB -0.339 37.632 38.000 -0.049 0.000 1.100 39 I HN 0.160 nan 8.210 nan 0.000 0.445 40 S N 1.593 117.262 115.700 -0.051 0.000 2.634 40 S HA 0.227 4.698 4.470 0.002 0.000 0.261 40 S C 0.935 175.531 174.600 -0.008 0.000 1.271 40 S CA -0.037 58.139 58.200 -0.040 0.000 0.985 40 S CB 1.159 64.315 63.200 -0.074 0.000 0.968 40 S HN 0.450 nan 8.310 nan 0.000 0.568 41 S N -0.118 115.589 115.700 0.011 0.000 2.573 41 S HA 0.351 4.822 4.470 0.002 0.000 0.244 41 S C 0.021 174.674 174.600 0.088 0.000 0.984 41 S CA -0.726 57.512 58.200 0.064 0.000 1.001 41 S CB -0.976 62.264 63.200 0.066 0.000 0.788 41 S HN 0.616 nan 8.310 nan 0.000 0.456 42 I N 3.770 124.346 120.570 0.011 0.000 2.371 42 I HA 0.246 4.417 4.170 0.002 0.000 0.290 42 I C 1.482 177.598 176.117 -0.003 0.000 1.028 42 I CA -0.425 60.838 61.300 -0.061 0.000 1.345 42 I CB 0.609 38.551 38.000 -0.096 0.000 1.407 42 I HN 0.485 nan 8.210 nan 0.000 0.501 43 H N 2.418 121.498 119.070 0.017 0.000 3.360 43 H HA 0.161 4.719 4.556 0.002 0.000 0.262 43 H C 0.621 175.974 175.328 0.041 0.000 1.149 43 H CA -0.280 55.782 56.048 0.024 0.000 1.181 43 H CB 0.295 30.068 29.762 0.019 0.000 1.564 43 H HN 0.477 nan 8.280 nan 0.000 0.565 44 S N 1.874 117.493 115.700 -0.136 0.000 2.481 44 S HA -0.014 4.457 4.470 0.002 0.000 0.282 44 S C 0.627 175.252 174.600 0.042 0.000 1.243 44 S CA -0.367 57.830 58.200 -0.005 0.000 1.078 44 S CB 0.578 63.780 63.200 0.003 0.000 0.916 44 S HN 0.212 nan 8.310 nan 0.000 0.495 45 D N 4.492 124.939 120.400 0.078 0.000 2.117 45 D HA -0.133 4.508 4.640 0.002 0.000 0.197 45 D C 1.934 178.271 176.300 0.062 0.000 0.987 45 D CA 1.116 55.168 54.000 0.086 0.000 0.829 45 D CB -0.192 40.667 40.800 0.099 0.000 0.961 45 D HN 0.728 nan 8.370 nan 0.000 0.460 46 R N 0.637 121.180 120.500 0.071 0.000 2.080 46 R HA -0.118 4.223 4.340 0.002 0.000 0.236 46 R C 2.174 178.411 176.300 -0.105 0.000 1.137 46 R CA 1.177 57.310 56.100 0.055 0.000 0.943 46 R CB -0.508 29.879 30.300 0.145 0.000 0.846 46 R HN 0.036 nan 8.270 nan 0.000 0.431 47 V N 0.760 120.635 119.914 -0.065 0.000 2.719 47 V HA -0.118 4.003 4.120 0.002 0.000 0.252 47 V C 2.110 178.094 176.094 -0.183 0.000 1.065 47 V CA 1.331 63.511 62.300 -0.201 0.000 1.086 47 V CB -0.154 31.504 31.823 -0.274 0.000 0.700 47 V HN 0.344 nan 8.190 nan 0.000 0.467 48 I N -0.439 120.091 120.570 -0.067 0.000 2.163 48 I HA -0.292 3.879 4.170 0.002 0.000 0.243 48 I C 2.265 178.399 176.117 0.027 0.000 1.085 48 I CA 1.841 63.175 61.300 0.056 0.000 1.347 48 I CB -0.302 37.776 38.000 0.130 0.000 1.044 48 I HN 0.262 nan 8.210 nan 0.000 0.408 49 L N 0.245 121.414 121.223 -0.090 0.000 2.093 49 L HA -0.167 4.175 4.340 0.002 0.000 0.208 49 L C 2.802 179.391 176.870 -0.468 0.000 1.085 49 L CA 1.150 55.893 54.840 -0.162 0.000 0.755 49 L CB -0.666 41.365 42.059 -0.046 0.000 0.904 49 L HN 0.242 nan 8.230 nan 0.000 0.435 50 A N -0.343 121.989 122.820 -0.814 0.000 1.877 50 A HA -0.198 4.123 4.320 0.002 0.000 0.216 50 A C 2.288 179.713 177.584 -0.266 0.000 1.186 50 A CA 1.461 53.054 52.037 -0.739 0.000 0.620 50 A CB -0.346 18.294 19.000 -0.601 0.000 0.822 50 A HN 0.258 nan 8.150 nan 0.000 0.443 51 M N -0.518 118.937 119.600 -0.242 0.000 2.296 51 M HA -0.066 4.416 4.480 0.002 0.000 0.265 51 M C 2.034 178.092 176.300 -0.403 0.000 1.064 51 M CA 1.526 56.730 55.300 -0.161 0.000 1.109 51 M CB -0.971 31.634 32.600 0.010 0.000 1.396 51 M HN 0.554 nan 8.290 nan 0.000 0.430 52 K N 0.451 120.453 120.400 -0.663 0.000 2.057 52 K HA -0.174 4.148 4.320 0.002 0.000 0.206 52 K C 1.344 177.604 176.600 -0.567 0.000 1.050 52 K CA 1.461 57.088 56.287 -1.100 0.000 0.935 52 K CB 0.110 32.158 32.500 -0.753 0.000 0.715 52 K HN 0.115 nan 8.250 nan 0.000 0.439 53 D N -0.384 119.822 120.400 -0.323 0.000 2.144 53 D HA -0.177 4.465 4.640 0.002 0.000 0.199 53 D C 1.621 177.766 176.300 -0.260 0.000 0.984 53 D CA 1.000 54.807 54.000 -0.322 0.000 0.834 53 D CB -0.199 40.590 40.800 -0.019 0.000 0.955 53 D HN 0.262 nan 8.370 nan 0.000 0.465 54 Y N 0.923 121.115 120.300 -0.179 0.000 2.130 54 Y HA -0.033 4.518 4.550 0.002 0.000 0.287 54 Y C 2.166 177.987 175.900 -0.132 0.000 1.124 54 Y CA 1.307 59.376 58.100 -0.052 0.000 1.118 54 Y CB -0.400 38.118 38.460 0.096 0.000 0.994 54 Y HN -0.121 nan 8.280 nan 0.000 0.497 55 L N -1.338 119.769 121.223 -0.193 0.000 2.109 55 L HA -0.121 4.220 4.340 0.002 0.000 0.207 55 L C 2.031 178.721 176.870 -0.299 0.000 1.086 55 L CA 0.817 55.504 54.840 -0.255 0.000 0.760 55 L CB -0.441 41.548 42.059 -0.117 0.000 0.910 55 L HN 0.142 nan 8.230 nan 0.000 0.437 56 V N -1.945 117.733 119.914 -0.394 0.000 2.521 56 V HA -0.049 4.073 4.120 0.002 0.000 0.239 56 V C 2.222 178.160 176.094 -0.259 0.000 1.053 56 V CA 1.327 63.436 62.300 -0.319 0.000 1.073 56 V CB 0.283 31.862 31.823 -0.407 0.000 0.746 56 V HN 0.240 nan 8.190 nan 0.000 0.476 57 S N 0.106 115.610 115.700 -0.327 0.000 2.522 57 S HA 0.177 4.648 4.470 0.002 0.000 0.227 57 S C 1.587 176.074 174.600 -0.189 0.000 0.986 57 S CA 0.839 58.860 58.200 -0.299 0.000 0.929 57 S CB 0.146 63.026 63.200 -0.532 0.000 0.769 57 S HN 0.979 nan 8.310 nan 0.000 0.529 58 G N 1.823 110.498 108.800 -0.208 0.000 2.176 58 G HA2 -0.250 3.711 3.960 0.002 0.000 0.252 58 G HA3 -0.250 3.711 3.960 0.002 0.000 0.252 58 G C -0.176 174.759 174.900 0.057 0.000 1.024 58 G CA -0.057 44.971 45.100 -0.119 0.000 0.755 58 G HN 0.662 nan 8.290 nan 0.000 0.507 59 H N 0.602 119.650 119.070 -0.038 0.000 2.690 59 H HA 0.435 4.992 4.556 0.002 0.000 0.365 59 H C 1.324 176.707 175.328 0.092 0.000 1.142 59 H CA -0.059 56.010 56.048 0.036 0.000 1.417 59 H CB 0.840 30.653 29.762 0.085 0.000 1.446 59 H HN 0.462 nan 8.280 nan 0.000 0.599 60 S N 1.622 117.451 115.700 0.215 0.000 2.603 60 S HA 0.023 4.494 4.470 0.002 0.000 0.268 60 S C 1.458 176.187 174.600 0.215 0.000 1.317 60 S CA -0.863 57.450 58.200 0.189 0.000 1.012 60 S CB 1.744 64.989 63.200 0.075 0.000 0.926 60 S HN 0.792 nan 8.310 nan 0.000 0.539 61 R N 1.454 122.036 120.500 0.138 0.000 2.103 61 R HA -0.200 4.141 4.340 0.002 0.000 0.242 61 R C 2.247 178.368 176.300 -0.298 0.000 1.142 61 R CA 2.008 57.900 56.100 -0.346 0.000 0.960 61 R CB -0.481 29.454 30.300 -0.609 0.000 0.858 61 R HN 0.875 nan 8.270 nan 0.000 0.439 62 K N 0.084 120.395 120.400 -0.149 0.000 2.009 62 K HA -0.192 4.129 4.320 0.002 0.000 0.210 62 K C 1.442 178.012 176.600 -0.050 0.000 1.049 62 K CA 2.217 58.443 56.287 -0.103 0.000 0.929 62 K CB -0.137 32.326 32.500 -0.061 0.000 0.714 62 K HN 0.173 nan 8.250 nan 0.000 0.440 63 D N 0.155 120.551 120.400 -0.005 0.000 2.117 63 D HA -0.119 4.522 4.640 0.002 0.000 0.198 63 D C 1.985 178.333 176.300 0.081 0.000 0.982 63 D CA 0.992 55.003 54.000 0.017 0.000 0.828 63 D CB -0.141 40.659 40.800 0.000 0.000 0.967 63 D HN 0.059 nan 8.370 nan 0.000 0.464 64 V N 0.394 120.401 119.914 0.155 0.000 2.358 64 V HA -0.246 3.876 4.120 0.002 0.000 0.246 64 V C 2.630 178.878 176.094 0.257 0.000 1.047 64 V CA 1.188 63.665 62.300 0.295 0.000 1.035 64 V CB -0.423 31.614 31.823 0.356 0.000 0.658 64 V HN 0.294 nan 8.190 nan 0.000 0.452 65 C N -0.269 119.075 119.300 0.074 0.000 2.422 65 C HA -0.152 4.309 4.460 0.002 0.000 0.279 65 C C 2.741 177.777 174.990 0.076 0.000 1.305 65 C CA 1.367 60.429 59.018 0.072 0.000 1.757 65 C CB -0.841 26.862 27.740 -0.060 0.000 1.962 65 C HN 0.708 nan 8.230 nan 0.000 0.499 66 E N 1.090 121.309 120.200 0.031 0.000 2.072 66 E HA -0.232 4.120 4.350 0.002 0.000 0.191 66 E C 2.206 178.793 176.600 -0.022 0.000 0.985 66 E CA 1.137 57.539 56.400 0.004 0.000 0.801 66 E CB -0.135 29.554 29.700 -0.018 0.000 0.750 66 E HN 0.596 nan 8.360 nan 0.000 0.452 67 K N -0.712 119.656 120.400 -0.054 0.000 2.097 67 K HA -0.151 4.171 4.320 0.002 0.000 0.205 67 K C 0.988 177.340 176.600 -0.414 0.000 1.050 67 K CA 1.359 57.492 56.287 -0.255 0.000 0.938 67 K CB -0.018 32.263 32.500 -0.364 0.000 0.718 67 K HN 0.210 nan 8.250 nan 0.000 0.442 68 Y N 0.892 121.234 120.300 0.071 0.000 2.485 68 Y HA 0.208 4.760 4.550 0.002 0.000 0.260 68 Y C -0.231 175.720 175.900 0.084 0.000 1.173 68 Y CA -0.421 57.728 58.100 0.082 0.000 1.252 68 Y CB 0.628 39.147 38.460 0.098 0.000 1.123 68 Y HN 0.013 nan 8.280 nan 0.000 0.524 69 Q N 0.143 120.025 119.800 0.137 0.000 2.452 69 Q HA -0.253 4.089 4.340 0.002 0.000 0.318 69 Q C -0.431 175.658 176.000 0.148 0.000 1.386 69 Q CA 0.953 56.820 55.803 0.106 0.000 0.872 69 Q CB -1.483 27.297 28.738 0.070 0.000 1.151 69 Q HN 0.629 nan 8.270 nan 0.000 0.417 70 M N 1.391 121.097 119.600 0.177 0.000 2.436 70 M HA 0.367 4.848 4.480 0.002 0.000 0.331 70 M C 0.307 176.703 176.300 0.160 0.000 1.135 70 M CA -0.626 54.807 55.300 0.222 0.000 0.987 70 M CB 1.063 33.826 32.600 0.272 0.000 1.687 70 M HN 0.315 nan 8.290 nan 0.000 0.445 71 N N 1.493 120.298 118.700 0.176 0.000 2.458 71 N HA 0.226 4.967 4.740 0.002 0.000 0.271 71 N C -0.087 175.509 175.510 0.144 0.000 1.210 71 N CA -0.625 52.499 53.050 0.122 0.000 0.978 71 N CB 0.402 38.946 38.487 0.095 0.000 1.206 71 N HN 0.686 nan 8.380 nan 0.000 0.536 72 N N -0.770 117.981 118.700 0.085 0.000 2.244 72 N HA -0.040 4.701 4.740 0.002 0.000 0.183 72 N C 1.665 177.257 175.510 0.137 0.000 1.016 72 N CA 1.601 54.702 53.050 0.085 0.000 0.866 72 N CB -0.531 37.970 38.487 0.023 0.000 0.980 72 N HN 0.732 nan 8.380 nan 0.000 0.430 73 G N -0.874 108.000 108.800 0.124 0.000 2.446 73 G HA2 -0.296 3.665 3.960 0.002 0.000 0.217 73 G HA3 -0.296 3.665 3.960 0.002 0.000 0.217 73 G C 1.411 176.424 174.900 0.188 0.000 1.168 73 G CA 0.895 46.071 45.100 0.127 0.000 0.771 73 G HN 0.394 nan 8.290 nan 0.000 0.551 74 Y N 0.519 120.850 120.300 0.053 0.000 2.220 74 Y HA 0.047 4.598 4.550 0.002 0.000 0.291 74 Y C 2.300 178.213 175.900 0.022 0.000 1.129 74 Y CA 0.612 58.730 58.100 0.030 0.000 1.161 74 Y CB -0.734 37.745 38.460 0.033 0.000 0.997 74 Y HN 0.208 nan 8.280 nan 0.000 0.522 75 F N 0.059 119.954 119.950 -0.090 0.000 2.102 75 F HA -0.223 4.305 4.527 0.002 0.000 0.298 75 F C 2.421 178.102 175.800 -0.199 0.000 1.105 75 F CA 2.193 60.062 58.000 -0.220 0.000 1.239 75 F CB -0.485 38.414 39.000 -0.168 0.000 0.991 75 F HN -0.066 nan 8.300 nan 0.000 0.474 76 S N -0.513 115.258 115.700 0.118 0.000 2.368 76 S HA -0.170 4.301 4.470 0.002 0.000 0.224 76 S C 1.921 176.480 174.600 -0.069 0.000 1.029 76 S CA 1.627 59.854 58.200 0.045 0.000 0.988 76 S CB -0.671 62.586 63.200 0.095 0.000 0.838 76 S HN 0.458 nan 8.310 nan 0.000 0.462 77 T N 2.213 116.747 114.554 -0.033 0.000 2.684 77 T HA -0.110 4.241 4.350 0.002 0.000 0.267 77 T C 2.055 176.689 174.700 -0.110 0.000 1.036 77 T CA 1.854 63.940 62.100 -0.024 0.000 1.148 77 T CB -0.711 68.197 68.868 0.068 0.000 0.863 77 T HN 0.448 nan 8.240 nan 0.000 0.436 78 T N 2.262 116.670 114.554 -0.243 0.000 2.777 78 T HA -0.019 4.332 4.350 0.002 0.000 0.266 78 T C 1.884 176.400 174.700 -0.308 0.000 1.040 78 T CA 0.786 62.694 62.100 -0.320 0.000 1.141 78 T CB -0.466 68.080 68.868 -0.537 0.000 0.868 78 T HN 0.117 nan 8.240 nan 0.000 0.444 79 L N 1.587 122.558 121.223 -0.421 0.000 2.083 79 L HA 0.082 4.423 4.340 0.002 0.000 0.209 79 L C 2.512 179.284 176.870 -0.165 0.000 1.083 79 L CA 1.924 56.561 54.840 -0.338 0.000 0.752 79 L CB -1.143 40.656 42.059 -0.434 0.000 0.899 79 L HN 0.292 nan 8.230 nan 0.000 0.433 80 G N -0.961 107.758 108.800 -0.134 0.000 2.422 80 G HA2 -0.241 3.721 3.960 0.002 0.000 0.218 80 G HA3 -0.241 3.721 3.960 0.002 0.000 0.218 80 G C 1.726 176.594 174.900 -0.054 0.000 1.146 80 G CA 0.710 45.756 45.100 -0.090 0.000 0.769 80 G HN 0.404 nan 8.290 nan 0.000 0.547 81 R N -0.251 120.220 120.500 -0.048 0.000 2.096 81 R HA 0.083 4.424 4.340 0.002 0.000 0.235 81 R C 2.548 178.828 176.300 -0.033 0.000 1.127 81 R CA 0.877 56.968 56.100 -0.016 0.000 0.968 81 R CB -0.413 29.868 30.300 -0.032 0.000 0.861 81 R HN 0.325 nan 8.270 nan 0.000 0.440 82 L N -0.269 120.913 121.223 -0.069 0.000 2.109 82 L HA -0.109 4.232 4.340 0.002 0.000 0.207 82 L C 2.262 179.111 176.870 -0.034 0.000 1.086 82 L CA 1.138 55.943 54.840 -0.060 0.000 0.760 82 L CB -0.498 41.522 42.059 -0.065 0.000 0.910 82 L HN 0.196 nan 8.230 nan 0.000 0.437 83 T N -0.667 113.864 114.554 -0.037 0.000 2.746 83 T HA -0.239 4.113 4.350 0.002 0.000 0.267 83 T C 2.003 176.693 174.700 -0.017 0.000 1.039 83 T CA 1.418 63.501 62.100 -0.029 0.000 1.142 83 T CB -0.197 68.642 68.868 -0.050 0.000 0.866 83 T HN 0.270 nan 8.240 nan 0.000 0.444 84 R N 0.606 121.104 120.500 -0.004 0.000 2.083 84 R HA -0.053 4.289 4.340 0.002 0.000 0.237 84 R C 2.386 178.715 176.300 0.049 0.000 1.137 84 R CA 1.377 57.511 56.100 0.055 0.000 0.951 84 R CB -0.494 29.899 30.300 0.155 0.000 0.851 84 R HN 0.362 nan 8.270 nan 0.000 0.434 85 L N 0.989 122.226 121.223 0.023 0.000 2.046 85 L HA -0.198 4.144 4.340 0.002 0.000 0.208 85 L C 2.637 179.509 176.870 0.004 0.000 1.077 85 L CA 1.477 56.322 54.840 0.008 0.000 0.747 85 L CB -0.728 41.319 42.059 -0.021 0.000 0.896 85 L HN 0.448 nan 8.230 nan 0.000 0.432 86 N N 0.228 118.927 118.700 -0.002 0.000 2.166 86 N HA -0.162 4.579 4.740 0.002 0.000 0.186 86 N C 1.802 177.320 175.510 0.014 0.000 1.019 86 N CA 1.427 54.477 53.050 0.001 0.000 0.856 86 N CB 0.185 38.672 38.487 -0.001 0.000 0.993 86 N HN 0.113 nan 8.380 nan 0.000 0.426 87 V N 1.822 121.748 119.914 0.020 0.000 2.343 87 V HA -0.194 3.927 4.120 0.002 0.000 0.247 87 V C 2.502 178.623 176.094 0.046 0.000 1.051 87 V CA 1.156 63.474 62.300 0.031 0.000 1.036 87 V CB -0.405 31.438 31.823 0.033 0.000 0.654 87 V HN 0.292 nan 8.190 nan 0.000 0.451 88 L N -0.611 120.642 121.223 0.050 0.000 2.056 88 L HA -0.125 4.216 4.340 0.002 0.000 0.207 88 L C 2.461 179.367 176.870 0.060 0.000 1.078 88 L CA 1.032 55.907 54.840 0.058 0.000 0.749 88 L CB -0.676 41.413 42.059 0.050 0.000 0.901 88 L HN 0.188 nan 8.230 nan 0.000 0.433 89 V N 0.177 120.114 119.914 0.037 0.000 2.343 89 V HA -0.268 3.853 4.120 0.002 0.000 0.247 89 V C 2.767 178.893 176.094 0.054 0.000 1.051 89 V CA 1.754 64.071 62.300 0.030 0.000 1.036 89 V CB -0.847 30.972 31.823 -0.006 0.000 0.654 89 V HN 0.470 nan 8.190 nan 0.000 0.451 90 A N -0.005 122.843 122.820 0.047 0.000 1.902 90 A HA -0.220 4.101 4.320 0.002 0.000 0.217 90 A C 2.369 180.000 177.584 0.077 0.000 1.181 90 A CA 1.753 53.821 52.037 0.051 0.000 0.623 90 A CB -0.475 18.545 19.000 0.034 0.000 0.818 90 A HN 0.508 nan 8.150 nan 0.000 0.443 91 R N -0.820 119.735 120.500 0.092 0.000 2.115 91 R HA 0.052 4.393 4.340 0.002 0.000 0.230 91 R C 1.859 178.292 176.300 0.222 0.000 1.111 91 R CA 1.099 57.275 56.100 0.125 0.000 0.976 91 R CB -0.360 30.011 30.300 0.118 0.000 0.870 91 R HN 0.491 nan 8.270 nan 0.000 0.445 92 L N -0.119 121.249 121.223 0.242 0.000 2.240 92 L HA -0.026 4.315 4.340 0.002 0.000 0.211 92 L C 2.545 179.705 176.870 0.483 0.000 1.106 92 L CA 0.601 55.689 54.840 0.412 0.000 0.793 92 L CB -0.393 41.849 42.059 0.304 0.000 0.927 92 L HN 0.203 nan 8.230 nan 0.000 0.446 93 A N 0.929 123.911 122.820 0.271 0.000 1.927 93 A HA -0.170 4.151 4.320 0.002 0.000 0.220 93 A C -0.217 177.498 177.584 0.219 0.000 1.185 93 A CA 1.831 54.013 52.037 0.242 0.000 0.639 93 A CB -1.762 17.303 19.000 0.109 0.000 0.820 93 A HN 0.279 nan 8.150 nan 0.000 0.451 94 P HA -0.093 nan 4.420 nan 0.000 0.226 94 P C 0.417 177.615 177.300 -0.170 0.000 1.153 94 P CA 0.782 63.830 63.100 -0.087 0.000 0.777 94 P CB -0.183 31.383 31.700 -0.223 0.000 0.794 95 Y N -3.144 117.144 120.300 -0.019 0.000 2.616 95 Y HA -0.042 4.509 4.550 0.002 0.000 0.296 95 Y C 1.218 176.839 175.900 -0.466 0.000 1.154 95 Y CA 0.977 58.924 58.100 -0.256 0.000 1.325 95 Y CB -0.663 37.565 38.460 -0.386 0.000 1.007 95 Y HN 0.092 nan 8.280 nan 0.000 0.542 96 Y N -1.747 118.623 120.300 0.117 0.000 2.471 96 Y HA 0.146 4.698 4.550 0.002 0.000 0.249 96 Y C 1.302 177.225 175.900 0.038 0.000 1.116 96 Y CA -0.243 57.902 58.100 0.075 0.000 1.240 96 Y CB 0.183 38.685 38.460 0.069 0.000 1.251 96 Y HN -0.123 nan 8.280 nan 0.000 0.527 97 T N 0.000 114.635 114.554 0.134 0.000 3.816 97 T HA 0.000 4.351 4.350 0.002 0.000 0.228 97 T CA 0.000 62.148 62.100 0.079 0.000 1.349 97 T CB 0.000 68.902 68.868 0.057 0.000 0.612 97 T HN 0.000 nan 8.240 nan 0.000 0.658