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 1hz6_1_B DATA FIRST_RESID 2 DATA SEQUENCE EEVTIKANLI FANGSTQTAE FKGTFEKATS EAYAYADTLK KDNGEWTVDV DATA SEQUENCE ADKGYTLNIK FAG 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 0.000 176.647 176.600 0.079 0.000 1.382 2 E CA 0.000 56.436 56.400 0.059 0.000 0.976 2 E CB 0.000 29.726 29.700 0.043 0.000 0.812 3 E N 2.974 123.216 120.200 0.070 0.000 2.343 3 E HA 0.530 4.857 4.350 -0.039 0.000 0.269 3 E C 0.487 177.154 176.600 0.111 0.000 1.047 3 E CA -0.726 55.720 56.400 0.077 0.000 0.874 3 E CB 2.153 31.884 29.700 0.052 0.000 1.033 3 E HN 0.350 nan 8.360 nan 0.000 0.409 4 V N -0.794 119.196 119.914 0.126 0.000 3.167 4 V HA 0.661 4.757 4.120 -0.039 0.000 0.310 4 V C -0.609 175.560 176.094 0.126 0.000 1.207 4 V CA -0.887 61.530 62.300 0.195 0.000 1.059 4 V CB 1.986 34.011 31.823 0.336 0.000 1.079 4 V HN 0.754 nan 8.190 nan 0.000 0.446 5 T N 3.736 118.392 114.554 0.169 0.000 2.815 5 T HA 0.645 4.972 4.350 -0.039 0.000 0.289 5 T C -0.673 174.093 174.700 0.111 0.000 1.000 5 T CA -0.153 62.008 62.100 0.101 0.000 0.958 5 T CB 0.854 69.770 68.868 0.080 0.000 0.944 5 T HN 0.588 nan 8.240 nan 0.000 0.442 6 I N 3.453 124.028 120.570 0.008 0.000 2.336 6 I HA 0.399 4.546 4.170 -0.039 0.000 0.292 6 I C 0.372 176.523 176.117 0.057 0.000 0.991 6 I CA -0.839 60.422 61.300 -0.065 0.000 1.227 6 I CB 1.397 39.227 38.000 -0.284 0.000 1.366 6 I HN 0.508 nan 8.210 nan 0.000 0.466 7 K N 5.372 125.806 120.400 0.057 0.000 2.213 7 K HA 0.707 5.003 4.320 -0.039 0.000 0.270 7 K C -0.818 175.823 176.600 0.067 0.000 1.002 7 K CA -0.452 55.878 56.287 0.072 0.000 0.868 7 K CB 1.405 33.942 32.500 0.061 0.000 1.093 7 K HN 0.758 nan 8.250 nan 0.000 0.454 8 A N 4.461 127.350 122.820 0.115 0.000 2.303 8 A HA 0.396 4.693 4.320 -0.039 0.000 0.320 8 A C -1.030 176.600 177.584 0.077 0.000 1.192 8 A CA -0.940 51.151 52.037 0.091 0.000 0.821 8 A CB 0.639 19.738 19.000 0.166 0.000 1.188 8 A HN 0.806 nan 8.150 nan 0.000 0.492 9 N N 2.544 121.267 118.700 0.039 0.000 2.457 9 N HA 0.334 5.051 4.740 -0.039 0.000 0.250 9 N C -1.010 174.496 175.510 -0.008 0.000 0.982 9 N CA -0.088 52.978 53.050 0.026 0.000 0.941 9 N CB 1.400 39.899 38.487 0.020 0.000 1.120 9 N HN 0.589 nan 8.380 nan 0.000 0.505 10 L N 3.859 125.070 121.223 -0.019 0.000 2.283 10 L HA 0.445 4.762 4.340 -0.039 0.000 0.287 10 L C 0.262 176.898 176.870 -0.390 0.000 1.073 10 L CA -0.280 54.453 54.840 -0.179 0.000 0.822 10 L CB 0.296 42.270 42.059 -0.142 0.000 1.186 10 L HN 0.300 nan 8.230 nan 0.000 0.436 11 I N 3.807 124.192 120.570 -0.308 0.000 2.337 11 I HA 0.285 4.432 4.170 -0.039 0.000 0.285 11 I C -0.291 175.721 176.117 -0.176 0.000 1.041 11 I CA -0.285 60.907 61.300 -0.181 0.000 1.199 11 I CB 0.454 38.428 38.000 -0.042 0.000 1.370 11 I HN 0.323 nan 8.210 nan 0.000 0.470 12 F N 3.265 123.315 119.950 0.166 0.000 2.377 12 F HA 0.404 4.907 4.527 -0.041 0.000 0.328 12 F C 1.544 177.412 175.800 0.114 0.000 1.094 12 F CA -0.454 57.629 58.000 0.137 0.000 1.093 12 F CB 1.106 40.107 39.000 0.002 0.000 1.214 12 F HN 0.481 nan 8.300 nan 0.000 0.518 13 A N 1.496 124.505 122.820 0.315 0.000 2.076 13 A HA -0.223 4.074 4.320 -0.039 0.000 0.220 13 A C 1.798 179.470 177.584 0.146 0.000 1.160 13 A CA 1.783 53.935 52.037 0.192 0.000 0.653 13 A CB -1.018 18.084 19.000 0.171 0.000 0.801 13 A HN 0.798 nan 8.150 nan 0.000 0.455 14 N N -1.235 117.559 118.700 0.156 0.000 2.461 14 N HA 0.226 4.943 4.740 -0.039 0.000 0.188 14 N C 1.026 176.593 175.510 0.096 0.000 1.134 14 N CA 1.269 54.376 53.050 0.096 0.000 0.878 14 N CB -0.317 38.202 38.487 0.052 0.000 0.972 14 N HN 0.758 nan 8.380 nan 0.000 0.456 15 G N -1.238 107.639 108.800 0.128 0.000 2.194 15 G HA2 -0.265 3.671 3.960 -0.039 0.000 0.236 15 G HA3 -0.265 3.671 3.960 -0.039 0.000 0.236 15 G C -0.057 174.916 174.900 0.122 0.000 0.987 15 G CA 0.220 45.383 45.100 0.105 0.000 0.635 15 G HN 0.663 nan 8.290 nan 0.000 0.520 16 S N 1.053 116.858 115.700 0.175 0.000 2.548 16 S HA 0.614 5.061 4.470 -0.039 0.000 0.277 16 S C 0.463 175.231 174.600 0.281 0.000 1.315 16 S CA 1.016 59.337 58.200 0.202 0.000 1.050 16 S CB 0.810 64.118 63.200 0.180 0.000 0.918 16 S HN 1.372 nan 8.310 nan 0.000 0.497 17 T N 3.020 117.690 114.554 0.193 0.000 2.864 17 T HA 0.527 4.853 4.350 -0.039 0.000 0.299 17 T C -0.725 174.064 174.700 0.149 0.000 1.011 17 T CA -0.877 61.309 62.100 0.142 0.000 0.975 17 T CB 1.030 69.945 68.868 0.078 0.000 0.962 17 T HN 0.676 nan 8.240 nan 0.000 0.448 18 Q N 1.639 121.551 119.800 0.188 0.000 2.297 18 Q HA 0.744 5.060 4.340 -0.039 0.000 0.269 18 Q C -0.204 175.862 176.000 0.110 0.000 1.051 18 Q CA -1.148 54.759 55.803 0.173 0.000 0.869 18 Q CB 2.144 31.053 28.738 0.286 0.000 1.346 18 Q HN 0.887 nan 8.270 nan 0.000 0.457 19 T N -2.475 112.126 114.554 0.078 0.000 2.893 19 T HA 0.874 5.201 4.350 -0.039 0.000 0.291 19 T C -1.069 173.637 174.700 0.010 0.000 1.028 19 T CA -0.872 61.256 62.100 0.047 0.000 0.995 19 T CB 1.822 70.703 68.868 0.021 0.000 1.051 19 T HN 0.665 nan 8.240 nan 0.000 0.470 20 A N 1.820 124.638 122.820 -0.003 0.000 2.488 20 A HA 0.743 5.040 4.320 -0.039 0.000 0.298 20 A C -0.918 176.552 177.584 -0.190 0.000 1.044 20 A CA -0.901 51.043 52.037 -0.155 0.000 0.693 20 A CB 1.456 20.381 19.000 -0.124 0.000 1.272 20 A HN 0.869 nan 8.150 nan 0.000 0.402 21 E N 0.573 120.517 120.200 -0.427 0.000 2.212 21 E HA 0.632 4.959 4.350 -0.039 0.000 0.268 21 E C -1.838 174.386 176.600 -0.627 0.000 0.902 21 E CA -0.359 55.860 56.400 -0.302 0.000 0.779 21 E CB 2.093 31.694 29.700 -0.166 0.000 1.172 21 E HN 0.466 nan 8.360 nan 0.000 0.409 22 F N 1.763 121.641 119.950 -0.119 0.000 2.499 22 F HA 0.337 4.847 4.527 -0.028 0.000 0.333 22 F C 0.084 175.819 175.800 -0.109 0.000 1.138 22 F CA -0.835 57.088 58.000 -0.128 0.000 0.945 22 F CB 1.520 40.420 39.000 -0.167 0.000 1.181 22 F HN 0.102 nan 8.300 nan 0.000 0.435 23 K N 2.743 123.163 120.400 0.033 0.000 2.265 23 K HA 0.822 5.118 4.320 -0.039 0.000 0.267 23 K C -0.088 176.527 176.600 0.026 0.000 0.994 23 K CA -0.252 56.048 56.287 0.022 0.000 0.860 23 K CB 1.291 33.791 32.500 -0.001 0.000 1.099 23 K HN 0.912 nan 8.250 nan 0.000 0.448 24 G N 1.068 109.883 108.800 0.025 0.000 2.356 24 G HA2 0.053 3.990 3.960 -0.039 0.000 0.281 24 G HA3 0.053 3.990 3.960 -0.039 0.000 0.281 24 G C -0.767 174.152 174.900 0.031 0.000 1.246 24 G CA -0.463 44.651 45.100 0.024 0.000 0.889 24 G HN 0.597 nan 8.290 nan 0.000 0.486 25 T N -1.425 113.149 114.554 0.035 0.000 2.856 25 T HA 0.347 4.674 4.350 -0.039 0.000 0.306 25 T C 1.244 175.980 174.700 0.060 0.000 1.062 25 T CA 0.578 62.718 62.100 0.067 0.000 1.083 25 T CB 0.901 69.808 68.868 0.065 0.000 0.984 25 T HN 0.803 nan 8.240 nan 0.000 0.542 26 F N 0.898 120.826 119.950 -0.036 0.000 2.120 26 F HA -0.076 4.433 4.527 -0.030 0.000 0.300 26 F C 2.528 178.266 175.800 -0.104 0.000 1.095 26 F CA 2.232 60.174 58.000 -0.095 0.000 1.249 26 F CB -0.239 38.707 39.000 -0.090 0.000 0.995 26 F HN 0.937 nan 8.300 nan 0.000 0.480 27 E N 0.172 120.470 120.200 0.163 0.000 2.028 27 E HA -0.238 4.089 4.350 -0.039 0.000 0.191 27 E C 2.229 178.800 176.600 -0.049 0.000 0.988 27 E CA 1.427 57.868 56.400 0.069 0.000 0.799 27 E CB -0.141 29.612 29.700 0.089 0.000 0.755 27 E HN 0.394 nan 8.360 nan 0.000 0.447 28 K N 0.086 120.467 120.400 -0.031 0.000 2.063 28 K HA -0.147 4.150 4.320 -0.039 0.000 0.208 28 K C 2.180 178.711 176.600 -0.115 0.000 1.048 28 K CA 1.166 57.424 56.287 -0.047 0.000 0.928 28 K CB -0.172 32.323 32.500 -0.009 0.000 0.713 28 K HN 0.167 nan 8.250 nan 0.000 0.442 29 A N 0.832 123.556 122.820 -0.160 0.000 1.898 29 A HA -0.139 4.158 4.320 -0.039 0.000 0.216 29 A C 2.239 179.545 177.584 -0.465 0.000 1.181 29 A CA 1.954 53.860 52.037 -0.217 0.000 0.620 29 A CB -0.874 18.012 19.000 -0.191 0.000 0.819 29 A HN 0.242 nan 8.150 nan 0.000 0.442 30 T N -0.040 114.180 114.554 -0.557 0.000 2.708 30 T HA -0.100 4.227 4.350 -0.039 0.000 0.266 30 T C 2.268 176.564 174.700 -0.674 0.000 1.037 30 T CA 1.741 63.397 62.100 -0.741 0.000 1.146 30 T CB -0.316 68.147 68.868 -0.675 0.000 0.865 30 T HN 0.457 nan 8.240 nan 0.000 0.435 31 S N 0.849 116.355 115.700 -0.324 0.000 2.382 31 S HA -0.107 4.340 4.470 -0.039 0.000 0.228 31 S C 2.106 176.610 174.600 -0.160 0.000 1.027 31 S CA 1.174 59.298 58.200 -0.126 0.000 0.991 31 S CB -0.245 62.941 63.200 -0.024 0.000 0.823 31 S HN 0.497 nan 8.310 nan 0.000 0.469 32 E N 1.836 121.884 120.200 -0.253 0.000 2.107 32 E HA 0.037 4.363 4.350 -0.039 0.000 0.191 32 E C 1.952 178.249 176.600 -0.505 0.000 0.982 32 E CA 1.120 57.384 56.400 -0.225 0.000 0.809 32 E CB -0.440 29.202 29.700 -0.097 0.000 0.756 32 E HN 0.383 nan 8.360 nan 0.000 0.459 33 A N -0.205 121.988 122.820 -1.046 0.000 1.902 33 A HA -0.175 4.121 4.320 -0.039 0.000 0.217 33 A C 1.948 179.248 177.584 -0.473 0.000 1.181 33 A CA 1.578 52.831 52.037 -1.307 0.000 0.623 33 A CB -0.968 17.252 19.000 -1.299 0.000 0.818 33 A HN 0.394 nan 8.150 nan 0.000 0.443 34 Y N -0.164 119.944 120.300 -0.319 0.000 2.242 34 Y HA -0.017 4.517 4.550 -0.025 0.000 0.291 34 Y C 2.931 178.824 175.900 -0.011 0.000 1.137 34 Y CA 0.179 58.194 58.100 -0.142 0.000 1.181 34 Y CB -1.146 37.369 38.460 0.092 0.000 0.989 34 Y HN 0.330 nan 8.280 nan 0.000 0.527 35 A N -0.681 122.227 122.820 0.146 0.000 1.902 35 A HA -0.250 4.047 4.320 -0.039 0.000 0.217 35 A C 2.137 179.806 177.584 0.142 0.000 1.181 35 A CA 1.620 53.745 52.037 0.147 0.000 0.623 35 A CB -1.341 17.724 19.000 0.108 0.000 0.818 35 A HN 0.513 nan 8.150 nan 0.000 0.443 36 Y N 0.769 121.074 120.300 0.008 0.000 2.145 36 Y HA -0.085 4.452 4.550 -0.021 0.000 0.286 36 Y C 2.621 178.552 175.900 0.052 0.000 1.145 36 Y CA 1.154 59.291 58.100 0.062 0.000 1.148 36 Y CB -0.724 37.821 38.460 0.142 0.000 0.981 36 Y HN 0.295 nan 8.280 nan 0.000 0.507 37 A N 0.134 122.819 122.820 -0.225 0.000 1.940 37 A HA -0.214 4.083 4.320 -0.039 0.000 0.219 37 A C 1.956 179.477 177.584 -0.106 0.000 1.176 37 A CA 2.030 53.821 52.037 -0.411 0.000 0.631 37 A CB -0.887 17.421 19.000 -1.152 0.000 0.814 37 A HN 0.543 nan 8.150 nan 0.000 0.446 38 D N -0.446 120.052 120.400 0.163 0.000 2.178 38 D HA -0.120 4.497 4.640 -0.039 0.000 0.201 38 D C 2.228 178.637 176.300 0.181 0.000 0.980 38 D CA 1.912 56.135 54.000 0.370 0.000 0.842 38 D CB -0.499 40.490 40.800 0.316 0.000 0.948 38 D HN 0.649 nan 8.370 nan 0.000 0.472 39 T N -1.657 112.919 114.554 0.037 0.000 3.051 39 T HA -0.030 4.297 4.350 -0.039 0.000 0.269 39 T C 1.926 176.605 174.700 -0.034 0.000 1.127 39 T CA 0.442 62.541 62.100 -0.001 0.000 1.107 39 T CB -0.266 68.585 68.868 -0.028 0.000 0.898 39 T HN 0.149 nan 8.240 nan 0.000 0.517 40 L N -0.513 120.682 121.223 -0.047 0.000 2.567 40 L HA 0.294 4.611 4.340 -0.039 0.000 0.225 40 L C 2.568 179.498 176.870 0.101 0.000 1.119 40 L CA 0.084 54.883 54.840 -0.069 0.000 0.871 40 L CB -0.214 41.684 42.059 -0.268 0.000 1.036 40 L HN 0.182 nan 8.230 nan 0.000 0.459 41 K N 0.797 121.354 120.400 0.263 0.000 2.057 41 K HA -0.160 4.137 4.320 -0.039 0.000 0.207 41 K C 1.954 178.653 176.600 0.165 0.000 1.049 41 K CA 1.210 57.683 56.287 0.309 0.000 0.931 41 K CB -0.046 32.629 32.500 0.292 0.000 0.714 41 K HN 0.242 nan 8.250 nan 0.000 0.440 42 K N 0.736 121.195 120.400 0.098 0.000 2.044 42 K HA -0.174 4.123 4.320 -0.039 0.000 0.210 42 K C 1.350 177.973 176.600 0.039 0.000 1.049 42 K CA 1.635 57.957 56.287 0.057 0.000 0.927 42 K CB -0.050 32.471 32.500 0.035 0.000 0.713 42 K HN 0.199 nan 8.250 nan 0.000 0.443 43 D N -0.645 119.763 120.400 0.013 0.000 2.367 43 D HA 0.019 4.636 4.640 -0.039 0.000 0.207 43 D C 0.901 177.186 176.300 -0.025 0.000 1.034 43 D CA 0.471 54.458 54.000 -0.021 0.000 0.861 43 D CB 0.243 41.003 40.800 -0.066 0.000 0.943 43 D HN 0.189 nan 8.370 nan 0.000 0.515 44 N N 0.034 118.746 118.700 0.019 0.000 2.159 44 N HA 0.230 4.947 4.740 -0.039 0.000 0.217 44 N C 0.921 176.588 175.510 0.262 0.000 1.223 44 N CA 0.385 53.475 53.050 0.068 0.000 0.896 44 N CB 2.596 41.021 38.487 -0.103 0.000 1.064 44 N HN 0.106 nan 8.380 nan 0.000 0.518 45 G N 1.442 110.396 108.800 0.257 0.000 2.655 45 G HA2 -0.181 3.755 3.960 -0.039 0.000 0.680 45 G HA3 -0.181 3.755 3.960 -0.039 0.000 0.680 45 G C -0.877 174.234 174.900 0.351 0.000 1.302 45 G CA -0.783 44.474 45.100 0.262 0.000 0.872 45 G HN 0.004 nan 8.290 nan 0.000 0.540 46 E N -0.028 120.285 120.200 0.187 0.000 2.404 46 E HA 0.373 4.700 4.350 -0.039 0.000 0.261 46 E C 0.535 177.171 176.600 0.059 0.000 1.074 46 E CA 0.392 56.837 56.400 0.075 0.000 0.917 46 E CB 0.656 30.325 29.700 -0.051 0.000 0.965 46 E HN 0.690 nan 8.360 nan 0.000 0.433 47 W N 0.082 121.242 121.300 -0.234 0.000 2.962 47 W HA 0.607 5.249 4.660 -0.030 0.000 0.341 47 W C -0.864 175.455 176.519 -0.333 0.000 1.155 47 W CA -0.955 56.101 57.345 -0.482 0.000 1.165 47 W CB 0.634 29.454 29.460 -1.067 0.000 1.435 47 W HN 0.415 nan 8.180 nan 0.000 0.546 48 T N -0.835 113.716 114.554 -0.004 0.000 2.896 48 T HA 0.585 4.912 4.350 -0.039 0.000 0.297 48 T C -1.411 173.383 174.700 0.156 0.000 1.108 48 T CA -0.749 61.321 62.100 -0.050 0.000 1.004 48 T CB 2.043 70.849 68.868 -0.105 0.000 1.159 48 T HN 0.695 nan 8.240 nan 0.000 0.499 49 V N 0.916 120.916 119.914 0.143 0.000 2.540 49 V HA 0.571 4.668 4.120 -0.039 0.000 0.302 49 V C -1.514 174.627 176.094 0.080 0.000 1.035 49 V CA -0.679 61.711 62.300 0.150 0.000 0.873 49 V CB 1.712 33.697 31.823 0.271 0.000 0.992 49 V HN 1.015 nan 8.190 nan 0.000 0.428 50 D N 4.919 125.355 120.400 0.061 0.000 2.317 50 D HA 0.387 5.003 4.640 -0.039 0.000 0.234 50 D C -0.332 176.008 176.300 0.066 0.000 1.112 50 D CA 0.156 54.186 54.000 0.049 0.000 0.840 50 D CB 1.797 42.617 40.800 0.034 0.000 1.078 50 D HN 0.375 nan 8.370 nan 0.000 0.486 51 V N 2.199 122.159 119.914 0.075 0.000 2.432 51 V HA 0.642 4.739 4.120 -0.039 0.000 0.271 51 V C 0.546 176.689 176.094 0.083 0.000 1.046 51 V CA -0.377 61.978 62.300 0.091 0.000 0.945 51 V CB 0.825 32.714 31.823 0.109 0.000 0.992 51 V HN 0.661 nan 8.190 nan 0.000 0.471 52 A N 3.190 126.063 122.820 0.087 0.000 2.435 52 A HA 0.734 5.031 4.320 -0.039 0.000 0.296 52 A C 0.064 177.721 177.584 0.122 0.000 1.147 52 A CA -0.564 51.525 52.037 0.087 0.000 0.775 52 A CB 0.830 19.872 19.000 0.069 0.000 1.340 52 A HN 0.787 nan 8.150 nan 0.000 0.427 53 D N 0.732 121.201 120.400 0.115 0.000 2.701 53 D HA -0.134 4.482 4.640 -0.039 0.000 0.235 53 D C -0.238 176.211 176.300 0.248 0.000 1.155 53 D CA 1.516 55.603 54.000 0.145 0.000 0.649 53 D CB -0.719 40.169 40.800 0.148 0.000 1.050 53 D HN 0.682 nan 8.370 nan 0.000 0.425 54 K N -2.315 118.209 120.400 0.207 0.000 3.069 54 K HA -0.209 4.088 4.320 -0.039 0.000 0.267 54 K C 1.176 177.987 176.600 0.351 0.000 1.082 54 K CA 1.320 57.758 56.287 0.252 0.000 0.782 54 K CB -2.165 30.485 32.500 0.249 0.000 1.230 54 K HN 0.943 nan 8.250 nan 0.000 0.488 55 G N -1.200 107.758 108.800 0.264 0.000 2.176 55 G HA2 -0.373 3.563 3.960 -0.039 0.000 0.232 55 G HA3 -0.373 3.563 3.960 -0.039 0.000 0.232 55 G C 0.566 175.451 174.900 -0.025 0.000 0.986 55 G CA 0.316 45.523 45.100 0.179 0.000 0.643 55 G HN 0.304 nan 8.290 nan 0.000 0.522 56 Y N 1.361 121.732 120.300 0.118 0.000 2.511 56 Y HA 0.353 4.872 4.550 -0.053 0.000 0.279 56 Y C 1.452 177.363 175.900 0.019 0.000 1.157 56 Y CA 1.400 59.534 58.100 0.056 0.000 1.300 56 Y CB 0.732 39.242 38.460 0.083 0.000 1.052 56 Y HN 0.183 nan 8.280 nan 0.000 0.529 57 T N 1.925 116.560 114.554 0.134 0.000 2.906 57 T HA 0.447 4.774 4.350 -0.039 0.000 0.302 57 T C -0.717 174.013 174.700 0.050 0.000 1.002 57 T CA -0.491 61.658 62.100 0.082 0.000 0.988 57 T CB 0.552 69.474 68.868 0.090 0.000 0.972 57 T HN -0.110 nan 8.240 nan 0.000 0.447 58 L N 4.117 125.349 121.223 0.016 0.000 2.264 58 L HA 0.446 4.763 4.340 -0.039 0.000 0.287 58 L C 0.130 177.012 176.870 0.021 0.000 1.039 58 L CA -0.864 53.988 54.840 0.019 0.000 0.829 58 L CB 0.587 42.626 42.059 -0.035 0.000 1.211 58 L HN 0.480 nan 8.230 nan 0.000 0.427 59 N N 5.560 124.279 118.700 0.032 0.000 2.602 59 N HA 0.325 5.042 4.740 -0.039 0.000 0.238 59 N C -0.351 175.156 175.510 -0.005 0.000 1.084 59 N CA -0.043 53.015 53.050 0.013 0.000 0.952 59 N CB 1.154 39.654 38.487 0.022 0.000 1.244 59 N HN 0.499 nan 8.380 nan 0.000 0.512 60 I N 2.290 122.825 120.570 -0.057 0.000 2.291 60 I HA 0.117 4.263 4.170 -0.039 0.000 0.292 60 I C 0.409 176.399 176.117 -0.210 0.000 1.064 60 I CA -0.277 60.928 61.300 -0.158 0.000 1.269 60 I CB 0.429 38.232 38.000 -0.328 0.000 1.418 60 I HN -0.014 nan 8.210 nan 0.000 0.485 61 K N 6.746 127.045 120.400 -0.168 0.000 2.240 61 K HA 0.481 4.778 4.320 -0.039 0.000 0.271 61 K C -0.998 175.493 176.600 -0.183 0.000 1.018 61 K CA -0.491 55.731 56.287 -0.109 0.000 0.874 61 K CB 1.294 33.779 32.500 -0.024 0.000 1.098 61 K HN 0.240 nan 8.250 nan 0.000 0.458 62 F N 0.755 120.713 119.950 0.013 0.000 2.385 62 F HA 0.238 4.739 4.527 -0.043 0.000 0.336 62 F C 1.276 177.140 175.800 0.107 0.000 1.100 62 F CA -0.447 57.622 58.000 0.114 0.000 1.116 62 F CB 1.458 40.555 39.000 0.162 0.000 1.166 62 F HN 0.640 nan 8.300 nan 0.000 0.511 63 A N 2.462 125.427 122.820 0.241 0.000 2.123 63 A HA 0.468 4.765 4.320 -0.039 0.000 0.214 63 A C 1.275 178.955 177.584 0.160 0.000 1.152 63 A CA 0.725 52.853 52.037 0.153 0.000 0.728 63 A CB -1.089 17.965 19.000 0.088 0.000 0.814 63 A HN 1.321 nan 8.150 nan 0.000 0.464 64 G N 0.000 108.928 108.800 0.213 0.000 5.446 64 G HA2 0.000 3.937 3.960 -0.039 0.000 0.244 64 G HA3 0.000 3.937 3.960 -0.039 0.000 0.244 64 G CA 0.000 45.195 45.100 0.158 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925