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 2d58_1_A DATA FIRST_RESID 17 DATA SEQUENCE KAQQEERLDE INKQFLDDPK YSSDEDLPSK LEGFKEKYME FDLNGNGDID DATA SEQUENCE IMSLKRMLEK LGVPKTHLEL KKLIGEVSSG SGETFSYPDF LRMMLGKRSA DATA SEQUENCE ILKMILM 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.588 176.600 -0.020 0.000 0.988 17 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 17 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 18 A N 1.854 124.664 122.820 -0.016 0.000 2.066 18 A HA -0.139 4.188 4.320 0.011 0.000 0.218 18 A C 2.008 179.585 177.584 -0.011 0.000 1.157 18 A CA 1.755 53.784 52.037 -0.013 0.000 0.670 18 A CB -0.366 18.628 19.000 -0.010 0.000 0.804 18 A HN 0.433 nan 8.150 nan 0.000 0.453 19 Q N -0.392 119.402 119.800 -0.010 0.000 2.049 19 Q HA -0.184 4.163 4.340 0.011 0.000 0.198 19 Q C 2.015 178.010 176.000 -0.008 0.000 0.971 19 Q CA 1.435 57.233 55.803 -0.007 0.000 0.833 19 Q CB -0.177 28.558 28.738 -0.005 0.000 0.896 19 Q HN 0.767 nan 8.270 nan 0.000 0.434 20 Q N 0.265 120.058 119.800 -0.011 0.000 2.291 20 Q HA -0.202 4.145 4.340 0.011 0.000 0.206 20 Q C 1.721 177.706 176.000 -0.026 0.000 0.976 20 Q CA 1.196 56.992 55.803 -0.012 0.000 0.875 20 Q CB -0.014 28.718 28.738 -0.011 0.000 0.927 20 Q HN 0.465 nan 8.270 nan 0.000 0.450 21 E N 1.220 121.402 120.200 -0.029 0.000 2.153 21 E HA -0.247 4.110 4.350 0.011 0.000 0.194 21 E C 1.840 178.421 176.600 -0.032 0.000 0.988 21 E CA 0.785 57.159 56.400 -0.044 0.000 0.811 21 E CB 0.123 29.805 29.700 -0.029 0.000 0.746 21 E HN 0.369 nan 8.360 nan 0.000 0.466 22 E N 0.395 120.588 120.200 -0.013 0.000 2.058 22 E HA -0.289 4.068 4.350 0.011 0.000 0.194 22 E C 2.201 178.806 176.600 0.009 0.000 0.997 22 E CA 1.305 57.706 56.400 0.001 0.000 0.801 22 E CB -0.044 29.660 29.700 0.006 0.000 0.746 22 E HN -0.017 nan 8.360 nan 0.000 0.450 23 R N 0.820 121.324 120.500 0.006 0.000 2.081 23 R HA -0.070 4.277 4.340 0.011 0.000 0.235 23 R C 2.368 178.685 176.300 0.028 0.000 1.131 23 R CA 1.330 57.445 56.100 0.024 0.000 0.960 23 R CB -0.744 29.571 30.300 0.025 0.000 0.856 23 R HN 0.292 nan 8.270 nan 0.000 0.436 24 L N 0.293 121.487 121.223 -0.048 0.000 2.083 24 L HA -0.186 4.161 4.340 0.011 0.000 0.209 24 L C 1.830 178.717 176.870 0.029 0.000 1.083 24 L CA 1.578 56.334 54.840 -0.140 0.000 0.752 24 L CB -0.657 41.139 42.059 -0.439 0.000 0.899 24 L HN 0.194 nan 8.230 nan 0.000 0.433 25 D N 0.204 120.615 120.400 0.019 0.000 2.117 25 D HA -0.176 4.471 4.640 0.011 0.000 0.197 25 D C 2.153 178.506 176.300 0.088 0.000 0.987 25 D CA 1.156 55.188 54.000 0.055 0.000 0.829 25 D CB -0.036 40.783 40.800 0.032 0.000 0.961 25 D HN 0.401 nan 8.370 nan 0.000 0.460 26 E N 0.072 120.322 120.200 0.083 0.000 2.110 26 E HA -0.111 4.245 4.350 0.011 0.000 0.193 26 E C 2.349 179.033 176.600 0.140 0.000 0.988 26 E CA 0.456 56.912 56.400 0.094 0.000 0.804 26 E CB 0.004 29.750 29.700 0.077 0.000 0.745 26 E HN 0.335 nan 8.360 nan 0.000 0.458 27 I N 1.519 122.199 120.570 0.184 0.000 2.252 27 I HA -0.246 3.930 4.170 0.011 0.000 0.245 27 I C 1.987 178.280 176.117 0.293 0.000 1.102 27 I CA 0.684 62.142 61.300 0.263 0.000 1.385 27 I CB -0.292 37.894 38.000 0.309 0.000 1.064 27 I HN 0.068 nan 8.210 nan 0.000 0.414 28 N N 1.052 119.896 118.700 0.240 0.000 2.104 28 N HA -0.225 4.522 4.740 0.011 0.000 0.190 28 N C 1.787 177.410 175.510 0.188 0.000 1.024 28 N CA 1.242 54.405 53.050 0.187 0.000 0.853 28 N CB -0.291 38.291 38.487 0.158 0.000 1.008 28 N HN 0.168 nan 8.380 nan 0.000 0.424 29 K N 1.428 121.921 120.400 0.155 0.000 2.097 29 K HA -0.023 4.304 4.320 0.011 0.000 0.206 29 K C 1.860 178.541 176.600 0.134 0.000 1.049 29 K CA 1.244 57.603 56.287 0.120 0.000 0.933 29 K CB -0.233 32.321 32.500 0.089 0.000 0.717 29 K HN 0.274 nan 8.250 nan 0.000 0.442 30 Q N -1.167 118.734 119.800 0.168 0.000 2.084 30 Q HA -0.114 4.232 4.340 0.011 0.000 0.202 30 Q C 1.920 177.986 176.000 0.110 0.000 0.978 30 Q CA 1.774 57.653 55.803 0.126 0.000 0.844 30 Q CB -0.191 28.632 28.738 0.143 0.000 0.898 30 Q HN 0.257 nan 8.270 nan 0.000 0.426 31 F N 0.181 120.156 119.950 0.042 0.000 2.206 31 F HA -0.147 4.386 4.527 0.010 0.000 0.298 31 F C 2.019 177.868 175.800 0.083 0.000 1.090 31 F CA 0.561 58.595 58.000 0.057 0.000 1.323 31 F CB -0.384 38.582 39.000 -0.057 0.000 1.028 31 F HN 0.095 nan 8.300 nan 0.000 0.492 32 L N 0.202 121.558 121.223 0.222 0.000 2.129 32 L HA -0.220 4.127 4.340 0.011 0.000 0.212 32 L C 1.378 178.310 176.870 0.104 0.000 1.087 32 L CA 1.964 56.888 54.840 0.139 0.000 0.757 32 L CB -0.743 41.375 42.059 0.099 0.000 0.896 32 L HN -0.026 nan 8.230 nan 0.000 0.434 33 D N -0.781 119.667 120.400 0.080 0.000 2.328 33 D HA 0.019 4.666 4.640 0.011 0.000 0.221 33 D C 0.043 176.353 176.300 0.017 0.000 1.072 33 D CA 0.193 54.218 54.000 0.041 0.000 0.850 33 D CB -0.245 40.570 40.800 0.026 0.000 0.922 33 D HN 0.361 nan 8.370 nan 0.000 0.516 34 D N 0.708 121.130 120.400 0.036 0.000 2.339 34 D HA 0.079 4.725 4.640 0.011 0.000 0.241 34 D C -1.610 174.672 176.300 -0.029 0.000 1.183 34 D CA -2.108 51.881 54.000 -0.019 0.000 0.859 34 D CB 1.949 42.745 40.800 -0.006 0.000 1.067 34 D HN -0.115 nan 8.370 nan 0.000 0.484 35 P HA -0.162 nan 4.420 nan 0.000 0.217 35 P C 1.179 178.390 177.300 -0.149 0.000 1.148 35 P CA 1.099 64.149 63.100 -0.082 0.000 0.828 35 P CB 0.274 31.925 31.700 -0.081 0.000 0.783 36 K N -1.428 118.792 120.400 -0.300 0.000 2.281 36 K HA -0.159 4.168 4.320 0.011 0.000 0.203 36 K C 0.676 176.921 176.600 -0.593 0.000 1.046 36 K CA 1.283 57.261 56.287 -0.515 0.000 0.938 36 K CB -0.148 31.880 32.500 -0.787 0.000 0.737 36 K HN 0.198 nan 8.250 nan 0.000 0.458 37 Y N -1.079 119.222 120.300 0.001 0.000 2.500 37 Y HA 0.245 4.801 4.550 0.009 0.000 0.246 37 Y C 1.753 177.667 175.900 0.023 0.000 1.146 37 Y CA -0.360 57.759 58.100 0.031 0.000 1.230 37 Y CB 0.587 39.096 38.460 0.081 0.000 1.214 37 Y HN -0.052 nan 8.280 nan 0.000 0.526 38 S N -0.034 115.718 115.700 0.087 0.000 2.419 38 S HA -0.194 4.283 4.470 0.011 0.000 0.233 38 S C 2.171 176.800 174.600 0.047 0.000 1.016 38 S CA 1.568 59.804 58.200 0.059 0.000 0.974 38 S CB -0.354 62.857 63.200 0.019 0.000 0.786 38 S HN 0.637 nan 8.310 nan 0.000 0.492 39 S N 0.957 116.682 115.700 0.041 0.000 2.507 39 S HA -0.059 4.417 4.470 0.011 0.000 0.235 39 S C 0.526 175.152 174.600 0.043 0.000 0.988 39 S CA 0.399 58.618 58.200 0.032 0.000 0.944 39 S CB -0.250 62.963 63.200 0.021 0.000 0.762 39 S HN 0.339 nan 8.310 nan 0.000 0.526 40 D N 2.758 123.198 120.400 0.067 0.000 2.393 40 D HA 0.067 4.714 4.640 0.011 0.000 0.232 40 D C 1.378 177.698 176.300 0.034 0.000 1.192 40 D CA -0.194 53.840 54.000 0.056 0.000 0.882 40 D CB 0.830 41.676 40.800 0.077 0.000 1.038 40 D HN 0.479 nan 8.370 nan 0.000 0.499 41 E N 2.775 122.988 120.200 0.021 0.000 2.267 41 E HA -0.211 4.146 4.350 0.011 0.000 0.197 41 E C -0.096 176.504 176.600 0.000 0.000 0.998 41 E CA 1.012 57.419 56.400 0.011 0.000 0.830 41 E CB 0.122 29.827 29.700 0.008 0.000 0.751 41 E HN 0.440 nan 8.360 nan 0.000 0.491 42 D N 0.513 120.907 120.400 -0.010 0.000 2.342 42 D HA 0.053 4.699 4.640 0.011 0.000 0.221 42 D C 1.682 177.946 176.300 -0.061 0.000 1.101 42 D CA -0.211 53.768 54.000 -0.035 0.000 0.837 42 D CB 0.205 40.978 40.800 -0.044 0.000 0.938 42 D HN 0.104 nan 8.370 nan 0.000 0.508 43 L N 1.920 123.122 121.223 -0.034 0.000 2.021 43 L HA -0.144 4.202 4.340 0.011 0.000 0.215 43 L C -0.860 175.974 176.870 -0.060 0.000 1.074 43 L CA 2.350 57.164 54.840 -0.043 0.000 0.760 43 L CB -1.300 40.775 42.059 0.027 0.000 0.889 43 L HN -0.032 nan 8.230 nan 0.000 0.433 44 P HA -0.192 nan 4.420 nan 0.000 0.215 44 P C 1.894 179.164 177.300 -0.050 0.000 1.163 44 P CA 2.431 65.518 63.100 -0.023 0.000 0.894 44 P CB -0.241 31.453 31.700 -0.009 0.000 0.791 45 S N -1.324 114.335 115.700 -0.069 0.000 2.414 45 S HA -0.013 4.463 4.470 0.011 0.000 0.227 45 S C 1.856 176.358 174.600 -0.162 0.000 1.022 45 S CA 0.659 58.809 58.200 -0.084 0.000 0.958 45 S CB -0.781 62.381 63.200 -0.064 0.000 0.797 45 S HN 0.083 nan 8.310 nan 0.000 0.493 46 K N 1.164 121.412 120.400 -0.254 0.000 2.057 46 K HA 0.096 4.423 4.320 0.011 0.000 0.207 46 K C 2.060 178.243 176.600 -0.695 0.000 1.049 46 K CA 1.350 57.306 56.287 -0.551 0.000 0.931 46 K CB -0.509 31.626 32.500 -0.609 0.000 0.714 46 K HN 0.356 nan 8.250 nan 0.000 0.440 47 L N 1.076 122.082 121.223 -0.362 0.000 2.131 47 L HA -0.194 4.153 4.340 0.011 0.000 0.210 47 L C 2.385 179.250 176.870 -0.008 0.000 1.092 47 L CA 1.052 55.800 54.840 -0.153 0.000 0.759 47 L CB -0.279 41.752 42.059 -0.046 0.000 0.903 47 L HN 0.210 nan 8.230 nan 0.000 0.435 48 E N -0.037 120.138 120.200 -0.041 0.000 2.107 48 E HA -0.123 4.233 4.350 0.011 0.000 0.191 48 E C 2.167 178.798 176.600 0.051 0.000 0.982 48 E CA 1.237 57.650 56.400 0.021 0.000 0.809 48 E CB -0.189 29.511 29.700 -0.000 0.000 0.756 48 E HN 0.512 nan 8.360 nan 0.000 0.459 49 G N 0.423 109.214 108.800 -0.016 0.000 2.408 49 G HA2 -0.198 3.769 3.960 0.011 0.000 0.217 49 G HA3 -0.198 3.769 3.960 0.011 0.000 0.217 49 G C 1.278 176.352 174.900 0.290 0.000 1.150 49 G CA 0.173 45.312 45.100 0.066 0.000 0.776 49 G HN 0.128 nan 8.290 nan 0.000 0.542 50 F N 1.163 121.216 119.950 0.171 0.000 2.234 50 F HA 0.112 4.641 4.527 0.003 0.000 0.299 50 F C 2.423 178.499 175.800 0.460 0.000 1.087 50 F CA 0.709 58.897 58.000 0.313 0.000 1.340 50 F CB -0.555 38.553 39.000 0.180 0.000 1.031 50 F HN 0.170 nan 8.300 nan 0.000 0.500 51 K N 0.444 121.142 120.400 0.495 0.000 2.026 51 K HA -0.171 4.156 4.320 0.011 0.000 0.208 51 K C 1.937 178.662 176.600 0.209 0.000 1.048 51 K CA 1.434 57.882 56.287 0.269 0.000 0.929 51 K CB 0.006 32.571 32.500 0.109 0.000 0.713 51 K HN 0.045 nan 8.250 nan 0.000 0.439 52 E N 0.948 121.267 120.200 0.198 0.000 2.110 52 E HA -0.209 4.148 4.350 0.011 0.000 0.193 52 E C 1.927 178.635 176.600 0.181 0.000 0.988 52 E CA 1.120 57.607 56.400 0.144 0.000 0.804 52 E CB -0.089 29.680 29.700 0.114 0.000 0.745 52 E HN 0.180 nan 8.360 nan 0.000 0.458 53 K N 0.586 121.161 120.400 0.291 0.000 2.057 53 K HA -0.179 4.147 4.320 0.011 0.000 0.207 53 K C 2.071 178.856 176.600 0.309 0.000 1.049 53 K CA 1.049 57.525 56.287 0.314 0.000 0.931 53 K CB -0.740 32.045 32.500 0.476 0.000 0.714 53 K HN 0.097 nan 8.250 nan 0.000 0.440 54 Y N 0.595 120.968 120.300 0.122 0.000 2.181 54 Y HA -0.098 4.458 4.550 0.009 0.000 0.288 54 Y C 1.724 177.639 175.900 0.025 0.000 1.146 54 Y CA 2.024 60.041 58.100 -0.139 0.000 1.164 54 Y CB -0.083 38.209 38.460 -0.280 0.000 0.982 54 Y HN 0.035 nan 8.280 nan 0.000 0.515 55 M N -0.164 119.487 119.600 0.084 0.000 2.686 55 M HA -0.131 4.356 4.480 0.011 0.000 0.246 55 M C 1.370 177.653 176.300 -0.028 0.000 1.096 55 M CA 1.169 56.464 55.300 -0.010 0.000 1.076 55 M CB -0.159 32.448 32.600 0.012 0.000 1.504 55 M HN 0.328 nan 8.290 nan 0.000 0.524 56 E N -0.067 120.125 120.200 -0.013 0.000 2.285 56 E HA 0.008 4.365 4.350 0.011 0.000 0.194 56 E C 0.066 176.559 176.600 -0.178 0.000 0.997 56 E CA 0.313 56.652 56.400 -0.103 0.000 0.845 56 E CB 0.224 29.834 29.700 -0.150 0.000 0.782 56 E HN 0.325 nan 8.360 nan 0.000 0.491 57 F N 1.609 121.417 119.950 -0.236 0.000 2.378 57 F HA 0.081 4.613 4.527 0.008 0.000 0.319 57 F C 0.862 176.504 175.800 -0.263 0.000 1.155 57 F CA -0.656 57.181 58.000 -0.272 0.000 1.157 57 F CB 0.544 39.283 39.000 -0.436 0.000 1.252 57 F HN -0.238 nan 8.300 nan 0.000 0.550 58 D N 2.114 122.515 120.400 0.002 0.000 2.348 58 D HA 0.296 4.942 4.640 0.011 0.000 0.253 58 D C -0.420 175.805 176.300 -0.125 0.000 1.161 58 D CA 0.149 54.112 54.000 -0.061 0.000 0.876 58 D CB 0.710 41.482 40.800 -0.046 0.000 1.160 58 D HN 0.201 nan 8.370 nan 0.000 0.459 59 L N 2.900 124.038 121.223 -0.141 0.000 2.317 59 L HA 0.310 4.656 4.340 0.011 0.000 0.281 59 L C 0.812 177.617 176.870 -0.107 0.000 1.024 59 L CA -1.159 53.577 54.840 -0.174 0.000 0.810 59 L CB 1.206 43.174 42.059 -0.152 0.000 1.240 59 L HN 0.347 nan 8.230 nan 0.000 0.427 60 N N 1.626 120.263 118.700 -0.106 0.000 2.328 60 N HA 0.076 4.822 4.740 0.011 0.000 0.277 60 N C 1.159 176.643 175.510 -0.043 0.000 1.286 60 N CA 0.038 53.047 53.050 -0.068 0.000 0.949 60 N CB 0.135 38.581 38.487 -0.069 0.000 1.136 60 N HN 0.595 nan 8.380 nan 0.000 0.550 61 G N -1.095 107.687 108.800 -0.030 0.000 2.462 61 G HA2 -0.267 3.700 3.960 0.011 0.000 0.220 61 G HA3 -0.267 3.700 3.960 0.011 0.000 0.220 61 G C 0.777 175.671 174.900 -0.009 0.000 1.121 61 G CA 0.555 45.644 45.100 -0.018 0.000 0.758 61 G HN 0.701 nan 8.290 nan 0.000 0.559 62 N N 0.290 118.985 118.700 -0.009 0.000 2.280 62 N HA 0.122 4.868 4.740 0.011 0.000 0.192 62 N C 1.565 177.086 175.510 0.018 0.000 1.109 62 N CA 0.808 53.862 53.050 0.006 0.000 0.855 62 N CB 0.647 39.139 38.487 0.008 0.000 0.974 62 N HN 0.393 nan 8.380 nan 0.000 0.482 63 G N 1.044 109.848 108.800 0.008 0.000 2.141 63 G HA2 -0.202 3.765 3.960 0.011 0.000 0.242 63 G HA3 -0.202 3.765 3.960 0.011 0.000 0.242 63 G C -0.543 174.402 174.900 0.075 0.000 0.982 63 G CA -0.056 45.068 45.100 0.040 0.000 0.662 63 G HN 0.260 nan 8.290 nan 0.000 0.527 64 D N -0.374 120.020 120.400 -0.011 0.000 2.326 64 D HA 0.627 5.274 4.640 0.011 0.000 0.251 64 D C 0.720 176.852 176.300 -0.281 0.000 1.023 64 D CA -0.409 53.546 54.000 -0.075 0.000 0.966 64 D CB 1.259 42.018 40.800 -0.069 0.000 1.156 64 D HN 0.199 nan 8.370 nan 0.000 0.494 65 I N 1.428 121.659 120.570 -0.565 0.000 2.321 65 I HA 0.131 4.308 4.170 0.011 0.000 0.291 65 I C 0.045 175.826 176.117 -0.560 0.000 0.998 65 I CA -0.719 60.126 61.300 -0.758 0.000 1.227 65 I CB 1.141 38.272 38.000 -1.449 0.000 1.368 65 I HN 0.301 nan 8.210 nan 0.000 0.466 66 D N 5.989 126.210 120.400 -0.298 0.000 2.549 66 D HA 0.294 4.941 4.640 0.011 0.000 0.270 66 D C 1.148 177.398 176.300 -0.083 0.000 1.181 66 D CA -0.659 53.247 54.000 -0.158 0.000 1.070 66 D CB 1.042 41.790 40.800 -0.087 0.000 1.154 66 D HN 0.174 nan 8.370 nan 0.000 0.602 67 I N -0.575 119.984 120.570 -0.019 0.000 2.163 67 I HA -0.219 3.958 4.170 0.011 0.000 0.243 67 I C 2.098 178.247 176.117 0.053 0.000 1.085 67 I CA 1.394 62.710 61.300 0.026 0.000 1.347 67 I CB -0.896 37.133 38.000 0.049 0.000 1.044 67 I HN 0.421 nan 8.210 nan 0.000 0.408 68 M N -0.133 119.495 119.600 0.047 0.000 2.229 68 M HA -0.117 4.370 4.480 0.011 0.000 0.264 68 M C 2.526 178.847 176.300 0.036 0.000 1.063 68 M CA 1.272 56.599 55.300 0.046 0.000 1.114 68 M CB -1.511 31.106 32.600 0.028 0.000 1.387 68 M HN 0.227 nan 8.290 nan 0.000 0.420 69 S N 0.665 116.376 115.700 0.019 0.000 2.356 69 S HA -0.073 4.404 4.470 0.011 0.000 0.223 69 S C 1.987 176.676 174.600 0.149 0.000 1.032 69 S CA 0.837 59.063 58.200 0.044 0.000 1.005 69 S CB -0.180 63.009 63.200 -0.019 0.000 0.867 69 S HN 0.474 nan 8.310 nan 0.000 0.449 70 L N 1.175 122.490 121.223 0.152 0.000 2.046 70 L HA -0.126 4.221 4.340 0.011 0.000 0.208 70 L C 2.638 179.614 176.870 0.176 0.000 1.077 70 L CA 1.932 56.934 54.840 0.270 0.000 0.747 70 L CB -0.503 41.684 42.059 0.213 0.000 0.896 70 L HN 0.421 nan 8.230 nan 0.000 0.432 71 K N 0.145 120.610 120.400 0.108 0.000 2.009 71 K HA -0.291 4.035 4.320 0.011 0.000 0.210 71 K C 2.306 178.931 176.600 0.043 0.000 1.049 71 K CA 1.917 58.249 56.287 0.075 0.000 0.929 71 K CB -0.217 32.326 32.500 0.071 0.000 0.714 71 K HN 0.206 nan 8.250 nan 0.000 0.440 72 R N 0.253 120.769 120.500 0.027 0.000 2.083 72 R HA -0.200 4.146 4.340 0.011 0.000 0.237 72 R C 2.353 178.620 176.300 -0.056 0.000 1.137 72 R CA 1.991 58.083 56.100 -0.013 0.000 0.951 72 R CB -0.332 29.955 30.300 -0.021 0.000 0.851 72 R HN 0.263 nan 8.270 nan 0.000 0.434 73 M N 0.868 120.415 119.600 -0.088 0.000 2.086 73 M HA -0.091 4.395 4.480 0.011 0.000 0.261 73 M C 1.904 178.128 176.300 -0.126 0.000 1.067 73 M CA 1.657 56.813 55.300 -0.239 0.000 1.116 73 M CB -0.181 32.066 32.600 -0.589 0.000 1.348 73 M HN 0.256 nan 8.290 nan 0.000 0.407 74 L N -0.655 120.556 121.223 -0.020 0.000 2.201 74 L HA -0.181 4.165 4.340 0.011 0.000 0.212 74 L C 2.184 179.050 176.870 -0.007 0.000 1.105 74 L CA 1.213 56.058 54.840 0.009 0.000 0.775 74 L CB -0.911 41.180 42.059 0.054 0.000 0.913 74 L HN 0.412 nan 8.230 nan 0.000 0.440 75 E N 0.430 120.623 120.200 -0.012 0.000 2.077 75 E HA -0.215 4.142 4.350 0.011 0.000 0.193 75 E C 2.109 178.693 176.600 -0.027 0.000 0.989 75 E CA 1.043 57.435 56.400 -0.013 0.000 0.800 75 E CB 0.048 29.741 29.700 -0.012 0.000 0.746 75 E HN 0.431 nan 8.360 nan 0.000 0.452 76 K N 0.385 120.755 120.400 -0.049 0.000 2.211 76 K HA -0.062 4.264 4.320 0.011 0.000 0.203 76 K C 1.757 178.330 176.600 -0.045 0.000 1.050 76 K CA 0.712 56.965 56.287 -0.056 0.000 0.945 76 K CB 0.059 32.505 32.500 -0.090 0.000 0.732 76 K HN 0.157 nan 8.250 nan 0.000 0.451 77 L N -0.070 121.129 121.223 -0.040 0.000 2.592 77 L HA 0.135 4.481 4.340 0.011 0.000 0.227 77 L C 0.884 177.749 176.870 -0.009 0.000 1.127 77 L CA 0.112 54.938 54.840 -0.023 0.000 0.884 77 L CB -0.082 41.966 42.059 -0.017 0.000 1.065 77 L HN 0.359 nan 8.230 nan 0.000 0.457 78 G N 0.754 109.548 108.800 -0.009 0.000 2.176 78 G HA2 -0.247 3.720 3.960 0.011 0.000 0.252 78 G HA3 -0.247 3.720 3.960 0.011 0.000 0.252 78 G C 0.160 175.063 174.900 0.005 0.000 1.024 78 G CA 0.219 45.318 45.100 -0.002 0.000 0.755 78 G HN 0.182 nan 8.290 nan 0.000 0.507 79 V N 2.369 122.288 119.914 0.008 0.000 2.233 79 V HA 0.299 4.426 4.120 0.011 0.000 0.261 79 V C -1.379 174.728 176.094 0.021 0.000 1.076 79 V CA -1.226 61.084 62.300 0.016 0.000 1.001 79 V CB 1.098 32.935 31.823 0.023 0.000 1.206 79 V HN 0.332 nan 8.190 nan 0.000 0.468 80 P HA 0.241 nan 4.420 nan 0.000 0.268 80 P C -0.656 176.661 177.300 0.028 0.000 1.204 80 P CA 0.034 63.148 63.100 0.022 0.000 0.768 80 P CB 1.228 32.938 31.700 0.017 0.000 0.842 81 K N 1.544 121.966 120.400 0.037 0.000 2.422 81 K HA 0.363 4.690 4.320 0.011 0.000 0.251 81 K C 0.323 176.953 176.600 0.050 0.000 0.933 81 K CA -0.506 55.805 56.287 0.040 0.000 0.798 81 K CB 2.083 34.609 32.500 0.044 0.000 1.238 81 K HN 0.484 nan 8.250 nan 0.000 0.428 82 T N -1.774 112.809 114.554 0.048 0.000 2.813 82 T HA 0.022 4.379 4.350 0.011 0.000 0.297 82 T C 1.375 176.130 174.700 0.092 0.000 1.036 82 T CA 0.131 62.272 62.100 0.069 0.000 1.044 82 T CB 0.625 69.528 68.868 0.058 0.000 0.993 82 T HN 0.658 nan 8.240 nan 0.000 0.535 83 H N 0.575 119.657 119.070 0.020 0.000 2.319 83 H HA -0.054 4.509 4.556 0.011 0.000 0.299 83 H C 1.800 177.143 175.328 0.024 0.000 1.092 83 H CA 2.113 58.174 56.048 0.022 0.000 1.302 83 H CB -0.392 29.380 29.762 0.016 0.000 1.373 83 H HN 0.478 nan 8.280 nan 0.000 0.497 84 L N 0.703 121.931 121.223 0.008 0.000 2.141 84 L HA -0.074 4.273 4.340 0.011 0.000 0.209 84 L C 2.013 178.854 176.870 -0.049 0.000 1.094 84 L CA 1.702 56.513 54.840 -0.048 0.000 0.763 84 L CB -0.483 41.587 42.059 0.019 0.000 0.908 84 L HN 0.366 nan 8.230 nan 0.000 0.437 85 E N -0.756 119.436 120.200 -0.014 0.000 2.106 85 E HA -0.199 4.158 4.350 0.011 0.000 0.192 85 E C 2.233 178.826 176.600 -0.012 0.000 0.984 85 E CA 1.234 57.632 56.400 -0.004 0.000 0.806 85 E CB -0.178 29.531 29.700 0.015 0.000 0.750 85 E HN 0.501 nan 8.360 nan 0.000 0.458 86 L N 0.851 122.056 121.223 -0.029 0.000 2.093 86 L HA -0.190 4.156 4.340 0.011 0.000 0.208 86 L C 2.371 179.216 176.870 -0.041 0.000 1.085 86 L CA 1.170 55.999 54.840 -0.019 0.000 0.755 86 L CB -0.269 41.776 42.059 -0.024 0.000 0.904 86 L HN 0.025 nan 8.230 nan 0.000 0.435 87 K N 0.040 120.371 120.400 -0.115 0.000 2.057 87 K HA -0.229 4.098 4.320 0.011 0.000 0.207 87 K C 2.185 178.766 176.600 -0.032 0.000 1.049 87 K CA 1.249 57.480 56.287 -0.093 0.000 0.931 87 K CB -0.059 32.359 32.500 -0.136 0.000 0.714 87 K HN -0.025 nan 8.250 nan 0.000 0.440 88 K N 1.661 122.045 120.400 -0.027 0.000 2.057 88 K HA -0.072 4.254 4.320 0.011 0.000 0.207 88 K C 1.828 178.426 176.600 -0.003 0.000 1.049 88 K CA 1.197 57.477 56.287 -0.011 0.000 0.931 88 K CB -0.343 32.152 32.500 -0.009 0.000 0.714 88 K HN 0.055 nan 8.250 nan 0.000 0.440 89 L N 0.126 121.353 121.223 0.006 0.000 1.994 89 L HA -0.164 4.182 4.340 0.011 0.000 0.208 89 L C 2.435 179.310 176.870 0.008 0.000 1.071 89 L CA 1.508 56.354 54.840 0.009 0.000 0.745 89 L CB -0.421 41.661 42.059 0.039 0.000 0.892 89 L HN 0.173 nan 8.230 nan 0.000 0.431 90 I N -0.218 120.391 120.570 0.065 0.000 2.252 90 I HA -0.184 3.992 4.170 0.011 0.000 0.245 90 I C 2.557 178.715 176.117 0.069 0.000 1.102 90 I CA 1.354 62.737 61.300 0.138 0.000 1.385 90 I CB -0.851 37.273 38.000 0.207 0.000 1.064 90 I HN 0.288 nan 8.210 nan 0.000 0.414 91 G N 0.236 109.059 108.800 0.037 0.000 2.501 91 G HA2 -0.278 3.689 3.960 0.011 0.000 0.220 91 G HA3 -0.278 3.689 3.960 0.011 0.000 0.220 91 G C 1.503 176.405 174.900 0.003 0.000 1.114 91 G CA 0.804 45.917 45.100 0.022 0.000 0.757 91 G HN 0.512 nan 8.290 nan 0.000 0.559 92 E N 0.008 120.198 120.200 -0.017 0.000 2.230 92 E HA -0.018 4.339 4.350 0.011 0.000 0.192 92 E C 2.345 178.908 176.600 -0.062 0.000 0.987 92 E CA 1.073 57.450 56.400 -0.037 0.000 0.841 92 E CB 0.114 29.787 29.700 -0.045 0.000 0.783 92 E HN 0.359 nan 8.360 nan 0.000 0.481 93 V N -1.936 117.919 119.914 -0.098 0.000 3.621 93 V HA 0.238 4.365 4.120 0.011 0.000 0.263 93 V C 1.003 177.062 176.094 -0.059 0.000 1.272 93 V CA -0.040 62.172 62.300 -0.147 0.000 1.080 93 V CB 0.507 32.115 31.823 -0.357 0.000 0.816 93 V HN 0.090 nan 8.190 nan 0.000 0.451 94 S N 1.979 117.694 115.700 0.026 0.000 2.549 94 S HA 0.221 4.698 4.470 0.011 0.000 0.283 94 S C 1.345 175.985 174.600 0.067 0.000 1.320 94 S CA 0.425 58.691 58.200 0.110 0.000 1.058 94 S CB 1.053 64.337 63.200 0.141 0.000 0.882 94 S HN 0.883 nan 8.310 nan 0.000 0.498 95 S N 3.492 119.239 115.700 0.078 0.000 2.535 95 S HA 0.311 4.788 4.470 0.011 0.000 0.214 95 S C 0.957 175.589 174.600 0.053 0.000 0.980 95 S CA 0.020 58.254 58.200 0.056 0.000 0.907 95 S CB -0.012 63.225 63.200 0.061 0.000 0.790 95 S HN 0.788 nan 8.310 nan 0.000 0.510 96 G N 0.935 109.773 108.800 0.062 0.000 2.890 96 G HA2 0.512 4.479 3.960 0.011 0.000 0.189 96 G HA3 0.512 4.479 3.960 0.011 0.000 0.189 96 G C -0.848 174.078 174.900 0.043 0.000 1.342 96 G CA -0.748 44.382 45.100 0.050 0.000 1.026 96 G HN 0.262 nan 8.290 nan 0.000 0.579 97 S N 0.578 116.301 115.700 0.037 0.000 2.416 97 S HA 0.435 4.912 4.470 0.011 0.000 0.302 97 S C 0.928 175.548 174.600 0.034 0.000 1.120 97 S CA -0.027 58.191 58.200 0.030 0.000 1.067 97 S CB 0.158 63.373 63.200 0.024 0.000 1.057 97 S HN 0.975 nan 8.310 nan 0.000 0.518 98 G N 1.925 110.746 108.800 0.035 0.000 2.411 98 G HA2 0.078 4.044 3.960 0.011 0.000 0.256 98 G HA3 0.078 4.044 3.960 0.011 0.000 0.256 98 G C 0.532 175.450 174.900 0.031 0.000 0.757 98 G CA 0.514 45.637 45.100 0.038 0.000 0.985 98 G HN 0.819 nan 8.290 nan 0.000 0.334 99 E N -0.620 119.601 120.200 0.036 0.000 1.091 99 E HA -0.095 4.261 4.350 0.011 0.000 0.205 99 E C 0.554 177.161 176.600 0.011 0.000 1.024 99 E CA 1.302 57.714 56.400 0.020 0.000 0.865 99 E CB -0.694 29.015 29.700 0.016 0.000 4.916 99 E HN 1.277 nan 8.360 nan 0.000 0.577 100 T N -1.323 113.245 114.554 0.024 0.000 2.821 100 T HA 0.692 5.048 4.350 0.011 0.000 0.306 100 T C -0.964 173.782 174.700 0.077 0.000 1.313 100 T CA -0.429 61.652 62.100 -0.031 0.000 1.012 100 T CB 1.349 70.173 68.868 -0.074 0.000 1.298 100 T HN 0.516 nan 8.240 nan 0.000 0.502 101 F N -0.304 119.649 119.950 0.005 0.000 2.588 101 F HA 0.867 5.402 4.527 0.013 0.000 0.310 101 F C -0.080 175.765 175.800 0.076 0.000 1.082 101 F CA -1.028 56.992 58.000 0.033 0.000 0.929 101 F CB 1.338 40.357 39.000 0.031 0.000 1.254 101 F HN 0.903 nan 8.300 nan 0.000 0.455 102 S N 1.807 117.705 115.700 0.330 0.000 2.738 102 S HA 0.297 4.773 4.470 0.011 0.000 0.284 102 S C 0.621 175.390 174.600 0.282 0.000 1.146 102 S CA -0.314 58.035 58.200 0.249 0.000 0.997 102 S CB 0.775 64.072 63.200 0.161 0.000 1.081 102 S HN 0.916 nan 8.310 nan 0.000 0.553 103 Y N 1.517 121.734 120.300 -0.139 0.000 2.200 103 Y HA 0.072 4.628 4.550 0.010 0.000 0.290 103 Y C -1.127 174.653 175.900 -0.200 0.000 1.137 103 Y CA 1.113 58.890 58.100 -0.539 0.000 1.163 103 Y CB -1.141 36.920 38.460 -0.665 0.000 0.988 103 Y HN 0.494 nan 8.280 nan 0.000 0.518 104 P HA -0.127 nan 4.420 nan 0.000 0.217 104 P C 0.915 178.187 177.300 -0.047 0.000 1.150 104 P CA 2.005 65.039 63.100 -0.110 0.000 0.832 104 P CB 0.040 31.830 31.700 0.151 0.000 0.787 105 D N -1.433 118.999 120.400 0.053 0.000 2.117 105 D HA -0.168 4.479 4.640 0.011 0.000 0.197 105 D C 1.726 178.014 176.300 -0.020 0.000 0.987 105 D CA 1.016 55.055 54.000 0.066 0.000 0.829 105 D CB -0.968 39.937 40.800 0.175 0.000 0.961 105 D HN 0.148 nan 8.370 nan 0.000 0.460 106 F N 1.081 120.945 119.950 -0.144 0.000 2.095 106 F HA -0.172 4.363 4.527 0.013 0.000 0.298 106 F C 2.175 177.748 175.800 -0.378 0.000 1.104 106 F CA 1.162 59.031 58.000 -0.219 0.000 1.232 106 F CB -0.057 38.934 39.000 -0.014 0.000 0.987 106 F HN -0.104 nan 8.300 nan 0.000 0.475 107 L N -0.005 120.855 121.223 -0.604 0.000 2.017 107 L HA -0.207 4.140 4.340 0.011 0.000 0.208 107 L C 2.619 179.184 176.870 -0.509 0.000 1.073 107 L CA 1.416 55.783 54.840 -0.788 0.000 0.745 107 L CB -0.736 40.521 42.059 -1.337 0.000 0.894 107 L HN 0.077 nan 8.230 nan 0.000 0.432 108 R N -0.459 119.897 120.500 -0.240 0.000 2.105 108 R HA -0.210 4.137 4.340 0.011 0.000 0.239 108 R C 2.277 178.508 176.300 -0.116 0.000 1.135 108 R CA 1.663 57.755 56.100 -0.014 0.000 0.967 108 R CB -0.329 30.034 30.300 0.105 0.000 0.861 108 R HN 0.416 nan 8.270 nan 0.000 0.442 109 M N -0.031 119.424 119.600 -0.241 0.000 2.098 109 M HA -0.134 4.352 4.480 0.011 0.000 0.262 109 M C 1.854 177.943 176.300 -0.352 0.000 1.072 109 M CA 1.510 56.648 55.300 -0.270 0.000 1.133 109 M CB 0.082 32.486 32.600 -0.325 0.000 1.344 109 M HN 0.070 nan 8.290 nan 0.000 0.414 110 M N 0.966 120.205 119.600 -0.601 0.000 2.149 110 M HA -0.059 4.428 4.480 0.011 0.000 0.261 110 M C 1.536 177.612 176.300 -0.373 0.000 1.064 110 M CA 1.230 56.101 55.300 -0.716 0.000 1.102 110 M CB -1.192 30.561 32.600 -1.412 0.000 1.369 110 M HN 0.300 nan 8.290 nan 0.000 0.408 111 L N -1.234 119.833 121.223 -0.261 0.000 2.826 111 L HA 0.548 4.894 4.340 0.011 0.000 0.160 111 L C 0.960 177.837 176.870 0.011 0.000 1.810 111 L CA -0.218 54.586 54.840 -0.061 0.000 2.452 111 L CB -0.940 40.999 42.059 -0.199 0.000 2.919 111 L HN 0.390 nan 8.230 nan 0.000 0.622 112 G N -0.221 108.685 108.800 0.177 0.000 2.880 112 G HA2 -0.246 3.721 3.960 0.011 0.000 0.686 112 G HA3 -0.246 3.721 3.960 0.011 0.000 0.686 112 G C 0.046 174.976 174.900 0.051 0.000 1.505 112 G CA 0.161 45.335 45.100 0.123 0.000 1.057 112 G HN 0.649 nan 8.290 nan 0.000 0.599 113 K N 0.629 121.051 120.400 0.037 0.000 2.243 113 K HA 0.007 4.333 4.320 0.011 0.000 0.201 113 K C 1.732 178.331 176.600 -0.002 0.000 1.051 113 K CA 1.100 57.397 56.287 0.016 0.000 0.970 113 K CB 0.050 32.557 32.500 0.012 0.000 0.755 113 K HN 0.772 nan 8.250 nan 0.000 0.465 114 R N 1.057 121.553 120.500 -0.008 0.000 2.594 114 R HA 0.197 4.544 4.340 0.011 0.000 0.272 114 R C -0.683 175.597 176.300 -0.034 0.000 1.074 114 R CA 0.009 56.098 56.100 -0.019 0.000 1.105 114 R CB 0.753 31.041 30.300 -0.021 0.000 1.008 114 R HN -0.273 nan 8.270 nan 0.000 0.472 115 S N 1.594 117.274 115.700 -0.034 0.000 2.528 115 S HA 0.360 4.837 4.470 0.011 0.000 0.303 115 S C -0.153 174.418 174.600 -0.049 0.000 1.123 115 S CA -0.648 57.525 58.200 -0.044 0.000 1.138 115 S CB 1.217 64.398 63.200 -0.032 0.000 0.984 115 S HN 0.756 nan 8.310 nan 0.000 0.474 116 A N 3.317 126.096 122.820 -0.070 0.000 2.366 116 A HA 0.425 4.752 4.320 0.011 0.000 0.249 116 A C 1.443 178.992 177.584 -0.059 0.000 1.084 116 A CA -0.427 51.568 52.037 -0.070 0.000 0.794 116 A CB 0.029 18.967 19.000 -0.103 0.000 1.034 116 A HN 0.683 nan 8.150 nan 0.000 0.491 117 I N 0.676 121.220 120.570 -0.043 0.000 2.208 117 I HA -0.196 3.980 4.170 0.011 0.000 0.245 117 I C 2.269 178.373 176.117 -0.021 0.000 1.097 117 I CA 1.440 62.724 61.300 -0.025 0.000 1.363 117 I CB -1.297 36.695 38.000 -0.013 0.000 1.051 117 I HN 0.735 nan 8.210 nan 0.000 0.413 118 L N 1.199 122.400 121.223 -0.035 0.000 2.083 118 L HA -0.193 4.154 4.340 0.011 0.000 0.209 118 L C 2.532 179.390 176.870 -0.020 0.000 1.083 118 L CA 1.850 56.683 54.840 -0.012 0.000 0.752 118 L CB -0.808 41.220 42.059 -0.051 0.000 0.899 118 L HN 0.165 nan 8.230 nan 0.000 0.433 119 K N -0.909 119.443 120.400 -0.081 0.000 2.026 119 K HA -0.192 4.135 4.320 0.011 0.000 0.208 119 K C 2.038 178.602 176.600 -0.060 0.000 1.048 119 K CA 1.932 58.151 56.287 -0.113 0.000 0.929 119 K CB -0.180 32.230 32.500 -0.152 0.000 0.713 119 K HN 0.343 nan 8.250 nan 0.000 0.439 120 M N 0.454 120.031 119.600 -0.038 0.000 2.213 120 M HA -0.132 4.355 4.480 0.011 0.000 0.263 120 M C 2.106 178.408 176.300 0.003 0.000 1.062 120 M CA 1.348 56.639 55.300 -0.017 0.000 1.105 120 M CB -0.201 32.391 32.600 -0.013 0.000 1.385 120 M HN 0.182 nan 8.290 nan 0.000 0.417 121 I N 0.264 120.842 120.570 0.015 0.000 2.202 121 I HA -0.282 3.895 4.170 0.011 0.000 0.242 121 I C 2.203 178.349 176.117 0.048 0.000 1.091 121 I CA 1.280 62.600 61.300 0.034 0.000 1.368 121 I CB -0.315 37.716 38.000 0.051 0.000 1.058 121 I HN 0.268 nan 8.210 nan 0.000 0.410 122 L N -0.408 120.855 121.223 0.067 0.000 2.141 122 L HA -0.089 4.257 4.340 0.011 0.000 0.209 122 L C 1.410 178.319 176.870 0.064 0.000 1.094 122 L CA 0.764 55.661 54.840 0.096 0.000 0.763 122 L CB -0.306 41.855 42.059 0.169 0.000 0.908 122 L HN 0.233 nan 8.230 nan 0.000 0.437 123 M N 0.000 119.616 119.600 0.027 0.000 2.572 123 M HA 0.000 4.487 4.480 0.011 0.000 0.227 123 M CA 0.000 55.319 55.300 0.032 0.000 0.988 123 M CB 0.000 32.603 32.600 0.004 0.000 1.302 123 M HN 0.000 nan 8.290 nan 0.000 0.411