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 3i1z_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.289 176.300 -0.019 0.000 0.893 2 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 2 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 3 S N -0.386 115.307 115.700 -0.011 0.000 2.462 3 S HA 0.150 4.620 4.470 0.000 0.000 0.269 3 S C 0.697 175.297 174.600 -0.001 0.000 1.005 3 S CA -0.170 58.025 58.200 -0.007 0.000 1.260 3 S CB 0.203 63.399 63.200 -0.007 0.000 0.990 3 S HN 0.051 nan 8.310 nan 0.000 0.477 4 L N 2.123 123.352 121.223 0.010 0.000 2.270 4 L HA 0.284 4.624 4.340 0.000 0.000 0.210 4 L C 1.202 178.080 176.870 0.013 0.000 1.104 4 L CA 1.346 56.197 54.840 0.020 0.000 0.804 4 L CB -0.409 41.681 42.059 0.052 0.000 0.937 4 L HN 0.250 nan 8.230 nan 0.000 0.450 5 K N -1.662 118.743 120.400 0.008 0.000 11.019 5 K HA -0.242 4.078 4.320 0.000 0.000 0.526 5 K C 0.323 176.929 176.600 0.009 0.000 0.390 5 K CA 1.776 58.066 56.287 0.004 0.000 1.933 5 K CB -1.162 31.338 32.500 -0.000 0.000 0.774 5 K HN -0.033 nan 8.250 nan 0.000 1.230 6 K N 1.667 122.075 120.400 0.014 0.000 2.540 6 K HA 0.435 4.755 4.320 0.000 0.000 0.218 6 K C -0.499 176.122 176.600 0.034 0.000 1.017 6 K CA 0.589 56.887 56.287 0.018 0.000 1.029 6 K CB 1.326 33.833 32.500 0.012 0.000 1.348 6 K HN 0.680 nan 8.250 nan 0.000 0.508 7 G N 3.651 112.477 108.800 0.044 0.000 3.444 7 G HA2 -0.114 3.846 3.960 0.000 0.000 0.685 7 G HA3 -0.114 3.846 3.960 0.000 0.000 0.685 7 G C -2.851 172.119 174.900 0.116 0.000 1.145 7 G CA -1.235 43.909 45.100 0.074 0.000 0.973 7 G HN 0.199 nan 8.290 nan 0.000 0.525 8 P HA 0.564 nan 4.420 nan 0.000 0.270 8 P C -0.509 176.977 177.300 0.311 0.000 1.223 8 P CA -0.189 63.028 63.100 0.194 0.000 0.785 8 P CB 0.408 32.203 31.700 0.159 0.000 0.923 9 F N 2.805 122.839 119.950 0.139 0.000 2.547 9 F HA 0.646 5.173 4.527 0.000 0.000 0.316 9 F C -0.696 175.140 175.800 0.059 0.000 1.121 9 F CA -0.825 57.228 58.000 0.088 0.000 0.911 9 F CB 1.051 40.077 39.000 0.043 0.000 1.179 9 F HN 0.262 nan 8.300 nan 0.000 0.443 10 I N 1.080 121.052 120.570 -0.996 0.000 3.174 10 I HA 0.605 4.775 4.170 0.000 0.000 0.313 10 I C -1.479 173.894 176.117 -1.241 0.000 1.155 10 I CA -1.040 59.698 61.300 -0.936 0.000 0.977 10 I CB 2.115 39.748 38.000 -0.612 0.000 1.248 10 I HN 0.306 nan 8.210 nan 0.000 0.453 11 D N 2.557 122.515 120.400 -0.737 0.000 2.304 11 D HA 0.333 4.973 4.640 0.000 0.000 0.250 11 D C 1.046 176.978 176.300 -0.613 0.000 1.107 11 D CA -0.159 53.460 54.000 -0.635 0.000 0.885 11 D CB 2.014 42.512 40.800 -0.503 0.000 1.192 11 D HN 0.544 nan 8.370 nan 0.000 0.436 12 L N 2.066 122.964 121.223 -0.542 0.000 2.083 12 L HA -0.189 4.151 4.340 0.000 0.000 0.209 12 L C 2.179 178.895 176.870 -0.257 0.000 1.083 12 L CA 1.006 55.648 54.840 -0.331 0.000 0.752 12 L CB -0.354 41.599 42.059 -0.176 0.000 0.899 12 L HN 0.598 nan 8.230 nan 0.000 0.433 13 H N -1.477 117.558 119.070 -0.058 0.000 2.546 13 H HA -0.102 4.454 4.556 0.000 0.000 0.277 13 H C 2.051 177.354 175.328 -0.042 0.000 1.004 13 H CA 0.606 56.633 56.048 -0.035 0.000 1.231 13 H CB 0.105 29.862 29.762 -0.008 0.000 1.382 13 H HN 0.283 nan 8.280 nan 0.000 0.580 14 L N 0.850 122.041 121.223 -0.054 0.000 2.298 14 L HA 0.048 4.388 4.340 0.000 0.000 0.209 14 L C 2.210 179.006 176.870 -0.123 0.000 1.084 14 L CA 0.664 55.480 54.840 -0.041 0.000 0.816 14 L CB -0.642 41.372 42.059 -0.075 0.000 0.967 14 L HN 0.178 nan 8.230 nan 0.000 0.460 15 L N -0.182 120.919 121.223 -0.203 0.000 2.046 15 L HA -0.161 4.179 4.340 0.000 0.000 0.208 15 L C 2.448 179.249 176.870 -0.115 0.000 1.077 15 L CA 1.746 56.459 54.840 -0.213 0.000 0.747 15 L CB -0.735 41.166 42.059 -0.263 0.000 0.896 15 L HN 0.217 nan 8.230 nan 0.000 0.432 16 K N -0.303 120.051 120.400 -0.077 0.000 2.020 16 K HA -0.242 4.078 4.320 0.000 0.000 0.212 16 K C 2.089 178.673 176.600 -0.028 0.000 1.050 16 K CA 2.090 58.356 56.287 -0.036 0.000 0.929 16 K CB -0.186 32.311 32.500 -0.006 0.000 0.714 16 K HN 0.383 nan 8.250 nan 0.000 0.443 17 K N 0.495 120.882 120.400 -0.021 0.000 2.020 17 K HA -0.159 4.162 4.320 0.000 0.000 0.212 17 K C 2.125 178.704 176.600 -0.035 0.000 1.050 17 K CA 1.664 57.939 56.287 -0.020 0.000 0.929 17 K CB -0.403 32.090 32.500 -0.012 0.000 0.714 17 K HN -0.054 nan 8.250 nan 0.000 0.443 18 V N 2.245 122.128 119.914 -0.051 0.000 2.324 18 V HA -0.255 3.865 4.120 0.000 0.000 0.250 18 V C 2.227 178.300 176.094 -0.035 0.000 1.060 18 V CA 1.840 64.109 62.300 -0.052 0.000 1.042 18 V CB -0.447 31.333 31.823 -0.072 0.000 0.650 18 V HN 0.330 nan 8.190 nan 0.000 0.450 19 E N -0.029 120.151 120.200 -0.033 0.000 2.152 19 E HA -0.189 4.161 4.350 0.000 0.000 0.192 19 E C 2.201 178.792 176.600 -0.015 0.000 0.983 19 E CA 0.896 57.284 56.400 -0.019 0.000 0.818 19 E CB -0.216 29.473 29.700 -0.018 0.000 0.758 19 E HN 0.652 nan 8.360 nan 0.000 0.467 20 K N 1.434 121.823 120.400 -0.018 0.000 1.985 20 K HA -0.072 4.248 4.320 0.000 0.000 0.210 20 K C 1.353 177.944 176.600 -0.016 0.000 1.047 20 K CA 1.370 57.648 56.287 -0.014 0.000 0.932 20 K CB -0.149 32.342 32.500 -0.014 0.000 0.716 20 K HN -0.017 nan 8.250 nan 0.000 0.439 21 A N 1.732 124.539 122.820 -0.022 0.000 2.711 21 A HA 0.212 4.532 4.320 0.000 0.000 0.242 21 A C 0.808 178.380 177.584 -0.020 0.000 1.607 21 A CA -0.012 52.010 52.037 -0.025 0.000 1.370 21 A CB -0.307 18.670 19.000 -0.038 0.000 0.934 21 A HN 0.223 nan 8.150 nan 0.000 0.628 22 V N -1.306 118.600 119.914 -0.013 0.000 3.668 22 V HA 0.087 4.207 4.120 0.000 0.000 0.199 22 V C 1.918 178.009 176.094 -0.004 0.000 1.241 22 V CA 0.826 63.122 62.300 -0.008 0.000 1.308 22 V CB -0.208 31.613 31.823 -0.004 0.000 1.411 22 V HN 0.537 nan 8.190 nan 0.000 0.535 23 E N 0.405 120.603 120.200 -0.003 0.000 2.482 23 E HA -0.010 4.340 4.350 0.000 0.000 0.196 23 E C 1.968 178.566 176.600 -0.002 0.000 1.047 23 E CA 0.967 57.366 56.400 -0.002 0.000 0.869 23 E CB 0.121 29.821 29.700 -0.001 0.000 0.836 23 E HN 0.486 nan 8.360 nan 0.000 0.520 24 S N -1.095 114.602 115.700 -0.005 0.000 2.452 24 S HA 0.454 4.924 4.470 0.000 0.000 0.225 24 S C 0.637 175.234 174.600 -0.005 0.000 1.057 24 S CA 0.510 58.707 58.200 -0.005 0.000 0.949 24 S CB 0.599 63.795 63.200 -0.007 0.000 0.836 24 S HN 0.447 nan 8.310 nan 0.000 0.518 25 G N 2.195 110.991 108.800 -0.008 0.000 2.392 25 G HA2 0.065 4.025 3.960 0.000 0.000 0.677 25 G HA3 0.065 4.025 3.960 0.000 0.000 0.677 25 G C -1.383 173.509 174.900 -0.013 0.000 1.334 25 G CA -0.403 44.693 45.100 -0.007 0.000 0.961 25 G HN 0.301 nan 8.290 nan 0.000 0.616 26 D N 0.135 120.527 120.400 -0.013 0.000 2.372 26 D HA 0.585 5.225 4.640 0.000 0.000 0.243 26 D C 0.617 176.906 176.300 -0.018 0.000 1.297 26 D CA 0.834 54.821 54.000 -0.022 0.000 0.958 26 D CB 1.192 41.983 40.800 -0.015 0.000 1.114 26 D HN 1.221 nan 8.370 nan 0.000 0.496 27 K N -2.115 118.271 120.400 -0.024 0.000 3.558 27 K HA 0.203 4.523 4.320 0.000 0.000 0.437 27 K C -0.871 175.717 176.600 -0.021 0.000 0.918 27 K CA -1.023 55.254 56.287 -0.016 0.000 0.758 27 K CB 0.221 32.710 32.500 -0.019 0.000 1.442 27 K HN 0.212 nan 8.250 nan 0.000 0.542 28 K N 1.600 121.989 120.400 -0.020 0.000 2.276 28 K HA 0.226 4.546 4.320 0.000 0.000 0.259 28 K C -2.221 174.353 176.600 -0.044 0.000 1.001 28 K CA -1.463 54.812 56.287 -0.021 0.000 0.927 28 K CB -0.002 32.487 32.500 -0.018 0.000 0.969 28 K HN 0.384 nan 8.250 nan 0.000 0.490 29 P HA -0.075 nan 4.420 nan 0.000 0.264 29 P C -0.954 176.297 177.300 -0.083 0.000 1.179 29 P CA 0.259 63.317 63.100 -0.069 0.000 0.763 29 P CB 0.293 31.963 31.700 -0.050 0.000 0.806 30 L N 4.090 125.258 121.223 -0.092 0.000 2.264 30 L HA 0.361 4.701 4.340 0.000 0.000 0.289 30 L C 1.243 178.033 176.870 -0.134 0.000 1.044 30 L CA 0.008 54.791 54.840 -0.094 0.000 0.807 30 L CB 0.479 42.497 42.059 -0.069 0.000 1.192 30 L HN 0.171 nan 8.230 nan 0.000 0.425 31 R N 2.262 122.632 120.500 -0.215 0.000 2.216 31 R HA 0.582 4.922 4.340 0.000 0.000 0.332 31 R C -0.561 175.541 176.300 -0.329 0.000 1.056 31 R CA -0.275 55.558 56.100 -0.445 0.000 0.901 31 R CB 0.673 30.468 30.300 -0.842 0.000 1.039 31 R HN 0.726 nan 8.270 nan 0.000 0.456 32 T N -1.623 112.803 114.554 -0.213 0.000 2.909 32 T HA 0.297 4.647 4.350 0.000 0.000 0.299 32 T C 0.538 175.275 174.700 0.062 0.000 1.073 32 T CA -0.925 61.200 62.100 0.041 0.000 0.999 32 T CB 1.312 70.272 68.868 0.153 0.000 1.098 32 T HN 0.623 nan 8.240 nan 0.000 0.477 33 W N 0.663 122.038 121.300 0.125 0.000 3.197 33 W HA 0.154 4.814 4.660 0.000 0.000 0.274 33 W C 1.449 178.031 176.519 0.105 0.000 1.297 33 W CA -0.466 56.939 57.345 0.100 0.000 1.662 33 W CB 0.267 29.716 29.460 -0.019 0.000 1.106 33 W HN 0.650 nan 8.180 nan 0.000 0.663 34 S N 1.892 117.790 115.700 0.329 0.000 4.027 34 S HA 0.054 4.524 4.470 0.000 0.000 0.188 34 S C 1.111 175.802 174.600 0.151 0.000 1.230 34 S CA -0.086 58.248 58.200 0.224 0.000 0.920 34 S CB -0.471 62.831 63.200 0.171 0.000 1.577 34 S HN 0.199 nan 8.310 nan 0.000 0.445 35 R N 1.436 122.031 120.500 0.158 0.000 2.346 35 R HA 0.110 4.450 4.340 0.000 0.000 0.199 35 R C 1.819 178.182 176.300 0.104 0.000 1.015 35 R CA 0.420 56.592 56.100 0.120 0.000 1.058 35 R CB -0.030 30.339 30.300 0.115 0.000 0.921 35 R HN 0.519 nan 8.270 nan 0.000 0.475 36 R N -0.015 120.555 120.500 0.117 0.000 2.210 36 R HA 0.119 4.459 4.340 0.000 0.000 0.203 36 R C 0.324 176.688 176.300 0.107 0.000 1.010 36 R CA 0.179 56.359 56.100 0.132 0.000 1.008 36 R CB 0.311 30.732 30.300 0.202 0.000 0.923 36 R HN -0.030 nan 8.270 nan 0.000 0.469 37 S N 1.262 116.988 115.700 0.043 0.000 2.564 37 S HA 0.097 4.567 4.470 0.000 0.000 0.278 37 S C 0.072 174.715 174.600 0.072 0.000 1.333 37 S CA -0.057 58.132 58.200 -0.018 0.000 1.048 37 S CB 1.442 64.583 63.200 -0.098 0.000 0.900 37 S HN 0.070 nan 8.310 nan 0.000 0.505 38 T N 3.850 118.478 114.554 0.124 0.000 2.771 38 T HA 0.331 4.681 4.350 0.000 0.000 0.291 38 T C 0.585 175.470 174.700 0.310 0.000 0.954 38 T CA -0.436 61.792 62.100 0.214 0.000 1.045 38 T CB 0.018 69.026 68.868 0.233 0.000 0.917 38 T HN 0.418 nan 8.240 nan 0.000 0.484 39 I N 3.754 124.487 120.570 0.272 0.000 2.742 39 I HA 0.022 4.192 4.170 0.000 0.000 0.287 39 I C 0.046 176.392 176.117 0.382 0.000 1.186 39 I CA 0.169 61.632 61.300 0.271 0.000 1.417 39 I CB -0.121 38.011 38.000 0.221 0.000 1.377 39 I HN 0.400 nan 8.210 nan 0.000 0.556 40 F N 8.421 128.383 119.950 0.021 0.000 2.385 40 F HA 0.321 4.848 4.527 0.000 0.000 0.336 40 F C -1.149 174.657 175.800 0.010 0.000 1.100 40 F CA -2.332 55.675 58.000 0.012 0.000 1.116 40 F CB 0.464 39.460 39.000 -0.007 0.000 1.166 40 F HN 0.305 nan 8.300 nan 0.000 0.511 41 P HA -0.247 nan 4.420 nan 0.000 0.218 41 P C 0.945 178.290 177.300 0.074 0.000 1.154 41 P CA 2.028 65.161 63.100 0.054 0.000 0.872 41 P CB -0.189 31.513 31.700 0.004 0.000 0.790 42 N N -1.439 117.326 118.700 0.109 0.000 2.635 42 N HA -0.099 4.641 4.740 0.000 0.000 0.191 42 N C 1.346 176.886 175.510 0.050 0.000 1.155 42 N CA 0.520 53.617 53.050 0.078 0.000 0.927 42 N CB -0.490 38.053 38.487 0.093 0.000 0.976 42 N HN 0.240 nan 8.380 nan 0.000 0.448 43 M N 0.713 120.348 119.600 0.058 0.000 2.466 43 M HA 0.178 4.658 4.480 0.000 0.000 0.265 43 M C 0.542 176.827 176.300 -0.026 0.000 1.122 43 M CA 0.143 55.447 55.300 0.008 0.000 1.157 43 M CB 0.075 32.688 32.600 0.022 0.000 1.352 43 M HN 0.036 nan 8.290 nan 0.000 0.464 44 I N 2.297 122.868 120.570 0.002 0.000 3.045 44 I HA -0.161 4.009 4.170 0.000 0.000 0.306 44 I C 1.041 177.151 176.117 -0.012 0.000 1.232 44 I CA 1.003 62.302 61.300 -0.001 0.000 1.415 44 I CB -0.802 37.211 38.000 0.022 0.000 1.364 44 I HN 0.681 nan 8.210 nan 0.000 0.538 45 G N 4.837 113.617 108.800 -0.032 0.000 2.145 45 G HA2 -0.161 3.799 3.960 0.000 0.000 0.176 45 G HA3 -0.161 3.799 3.960 0.000 0.000 0.176 45 G C -0.260 174.515 174.900 -0.208 0.000 1.013 45 G CA -0.516 44.570 45.100 -0.023 0.000 0.689 45 G HN 0.491 nan 8.290 nan 0.000 0.506 46 L N -1.265 119.720 121.223 -0.398 0.000 2.343 46 L HA 0.811 5.151 4.340 0.000 0.000 0.264 46 L C 1.859 178.252 176.870 -0.795 0.000 1.050 46 L CA -0.087 54.486 54.840 -0.445 0.000 0.956 46 L CB 1.576 43.490 42.059 -0.243 0.000 1.576 46 L HN 0.277 nan 8.230 nan 0.000 0.521 47 T N -3.197 111.073 114.554 -0.473 0.000 3.010 47 T HA 0.201 4.551 4.350 0.000 0.000 0.252 47 T C 0.316 174.892 174.700 -0.208 0.000 0.963 47 T CA -0.035 61.827 62.100 -0.397 0.000 0.952 47 T CB -0.126 68.608 68.868 -0.222 0.000 1.182 47 T HN 0.355 nan 8.240 nan 0.000 0.495 48 I N 2.207 122.683 120.570 -0.157 0.000 2.749 48 I HA 0.039 4.209 4.170 0.000 0.000 0.127 48 I C 0.196 176.281 176.117 -0.053 0.000 0.884 48 I CA -0.445 60.801 61.300 -0.090 0.000 2.785 48 I CB -1.635 36.325 38.000 -0.066 0.000 0.570 48 I HN 0.449 nan 8.210 nan 0.000 0.352 49 A N 6.523 129.315 122.820 -0.048 0.000 2.444 49 A HA 0.710 5.030 4.320 0.000 0.000 0.332 49 A C 0.095 177.705 177.584 0.043 0.000 1.430 49 A CA -0.653 51.380 52.037 -0.007 0.000 0.975 49 A CB 0.235 19.222 19.000 -0.022 0.000 1.147 49 A HN 0.717 nan 8.150 nan 0.000 0.524 50 V N 2.354 122.302 119.914 0.055 0.000 2.686 50 V HA 0.061 4.181 4.120 0.000 0.000 0.295 50 V C 0.531 176.628 176.094 0.004 0.000 1.055 50 V CA -0.149 62.191 62.300 0.066 0.000 1.050 50 V CB 0.779 32.656 31.823 0.089 0.000 0.984 50 V HN 0.892 nan 8.190 nan 0.000 0.482 51 H N 4.829 123.790 119.070 -0.181 0.000 2.782 51 H HA 0.219 4.775 4.556 0.000 0.000 0.285 51 H C 1.156 176.353 175.328 -0.218 0.000 1.093 51 H CA -0.421 55.340 56.048 -0.478 0.000 1.410 51 H CB 0.498 29.774 29.762 -0.809 0.000 1.439 51 H HN 0.717 nan 8.280 nan 0.000 0.469 52 N N 3.807 122.277 118.700 -0.383 0.000 2.370 52 N HA 0.085 4.825 4.740 0.000 0.000 0.198 52 N C 1.043 176.458 175.510 -0.159 0.000 1.156 52 N CA 0.576 53.520 53.050 -0.177 0.000 0.839 52 N CB 0.531 38.939 38.487 -0.131 0.000 0.989 52 N HN 0.889 nan 8.380 nan 0.000 0.468 53 G N 1.186 109.843 108.800 -0.238 0.000 2.307 53 G HA2 -0.296 3.664 3.960 0.000 0.000 0.210 53 G HA3 -0.296 3.664 3.960 0.000 0.000 0.210 53 G C 1.164 176.031 174.900 -0.056 0.000 1.005 53 G CA 0.224 45.334 45.100 0.016 0.000 0.634 53 G HN 0.563 nan 8.290 nan 0.000 0.496 54 R N -1.673 118.607 120.500 -0.366 0.000 2.428 54 R HA 0.594 4.934 4.340 0.000 0.000 0.193 54 R C 0.717 176.826 176.300 -0.319 0.000 0.852 54 R CA 0.130 56.104 56.100 -0.210 0.000 1.055 54 R CB 0.271 30.504 30.300 -0.111 0.000 1.343 54 R HN 0.293 nan 8.270 nan 0.000 0.655 55 Q N 0.511 119.995 119.800 -0.527 0.000 2.534 55 Q HA 0.282 4.622 4.340 0.000 0.000 0.290 55 Q C -1.539 174.133 176.000 -0.547 0.000 0.991 55 Q CA -0.794 54.767 55.803 -0.405 0.000 0.783 55 Q CB 2.254 30.906 28.738 -0.144 0.000 1.470 55 Q HN 0.301 nan 8.270 nan 0.000 0.406 56 H N 0.011 118.956 119.070 -0.208 0.000 2.908 56 H HA 0.297 4.853 4.556 0.000 0.000 0.269 56 H C 0.168 175.429 175.328 -0.111 0.000 1.303 56 H CA -0.348 55.592 56.048 -0.180 0.000 1.341 56 H CB 0.117 29.769 29.762 -0.183 0.000 1.519 56 H HN 0.197 nan 8.280 nan 0.000 0.505 57 V N 2.325 122.220 119.914 -0.032 0.000 2.529 57 V HA 0.195 4.315 4.120 0.000 0.000 0.292 57 V C -2.156 173.951 176.094 0.022 0.000 1.028 57 V CA -1.968 60.329 62.300 -0.005 0.000 1.074 57 V CB 0.463 32.282 31.823 -0.007 0.000 0.958 57 V HN 0.463 nan 8.190 nan 0.000 0.481 58 P HA 0.241 nan 4.420 nan 0.000 0.265 58 P C -0.561 176.761 177.300 0.036 0.000 1.193 58 P CA 0.157 63.276 63.100 0.031 0.000 0.765 58 P CB 1.046 32.771 31.700 0.042 0.000 0.823 59 V N 3.043 122.971 119.914 0.023 0.000 3.049 59 V HA 0.457 4.577 4.120 0.000 0.000 0.309 59 V C -0.782 175.318 176.094 0.010 0.000 1.148 59 V CA -0.484 61.812 62.300 -0.007 0.000 0.990 59 V CB 2.406 34.202 31.823 -0.046 0.000 1.039 59 V HN 0.374 nan 8.190 nan 0.000 0.430 60 F N 2.426 122.283 119.950 -0.155 0.000 2.646 60 F HA 0.480 5.007 4.527 0.000 0.000 0.364 60 F C 0.306 176.009 175.800 -0.161 0.000 1.137 60 F CA -0.814 57.111 58.000 -0.125 0.000 1.085 60 F CB 1.618 40.559 39.000 -0.098 0.000 1.331 60 F HN 0.413 nan 8.300 nan 0.000 0.472 61 V N 2.831 122.660 119.914 -0.142 0.000 2.519 61 V HA 0.035 4.155 4.120 0.000 0.000 0.258 61 V C 0.630 176.716 176.094 -0.012 0.000 0.989 61 V CA -0.048 62.190 62.300 -0.102 0.000 1.170 61 V CB -1.558 30.210 31.823 -0.091 0.000 1.066 61 V HN 0.683 nan 8.190 nan 0.000 0.469 62 T N 3.133 117.669 114.554 -0.031 0.000 2.698 62 T HA 0.038 4.388 4.350 0.000 0.000 0.295 62 T C 1.180 175.884 174.700 0.006 0.000 1.007 62 T CA 0.451 62.555 62.100 0.007 0.000 0.980 62 T CB 0.599 69.445 68.868 -0.036 0.000 1.036 62 T HN 0.828 nan 8.240 nan 0.000 0.526 63 D N 1.038 121.445 120.400 0.012 0.000 2.126 63 D HA -0.158 4.482 4.640 0.000 0.000 0.190 63 D C 1.546 177.854 176.300 0.013 0.000 1.001 63 D CA 1.717 55.725 54.000 0.014 0.000 0.841 63 D CB 0.018 40.824 40.800 0.010 0.000 0.949 63 D HN 0.709 nan 8.370 nan 0.000 0.446 64 E N -0.995 119.208 120.200 0.004 0.000 2.501 64 E HA 0.194 4.544 4.350 0.000 0.000 0.201 64 E C 0.530 177.133 176.600 0.004 0.000 1.016 64 E CA -0.162 56.245 56.400 0.012 0.000 0.920 64 E CB -0.482 29.226 29.700 0.013 0.000 1.023 64 E HN 0.248 nan 8.360 nan 0.000 0.474 65 M N 1.848 121.442 119.600 -0.009 0.000 3.445 65 M HA 0.076 4.556 4.480 0.000 0.000 0.224 65 M C -0.225 176.139 176.300 0.106 0.000 1.551 65 M CA 0.034 55.343 55.300 0.014 0.000 1.671 65 M CB -0.032 32.520 32.600 -0.080 0.000 1.159 65 M HN 0.077 nan 8.290 nan 0.000 0.547 66 V N -0.423 119.579 119.914 0.146 0.000 3.430 66 V HA 0.185 4.305 4.120 0.000 0.000 0.211 66 V C 1.975 178.205 176.094 0.228 0.000 1.173 66 V CA 0.848 63.243 62.300 0.160 0.000 1.310 66 V CB -0.876 31.002 31.823 0.091 0.000 1.361 66 V HN 0.655 nan 8.190 nan 0.000 0.512 67 G N -0.167 108.781 108.800 0.246 0.000 2.615 67 G HA2 -0.114 3.846 3.960 0.000 0.000 0.213 67 G HA3 -0.114 3.846 3.960 0.000 0.000 0.213 67 G C 0.380 175.375 174.900 0.158 0.000 1.135 67 G CA 0.570 45.774 45.100 0.172 0.000 0.772 67 G HN 0.570 nan 8.290 nan 0.000 0.542 68 H N -0.572 118.556 119.070 0.096 0.000 2.517 68 H HA 0.521 5.077 4.556 0.000 0.000 0.346 68 H C 0.406 175.780 175.328 0.076 0.000 1.222 68 H CA -0.528 55.557 56.048 0.063 0.000 1.314 68 H CB 0.908 30.701 29.762 0.052 0.000 1.609 68 H HN -0.148 nan 8.280 nan 0.000 0.571 69 K N 0.752 121.219 120.400 0.112 0.000 2.109 69 K HA 0.189 4.509 4.320 0.000 0.000 0.243 69 K C 1.212 177.861 176.600 0.082 0.000 1.006 69 K CA -0.461 55.876 56.287 0.082 0.000 0.917 69 K CB 1.014 33.532 32.500 0.030 0.000 1.081 69 K HN 0.479 nan 8.250 nan 0.000 0.468 70 L N 0.626 121.920 121.223 0.118 0.000 2.240 70 L HA -0.037 4.303 4.340 0.000 0.000 0.211 70 L C 1.944 178.877 176.870 0.105 0.000 1.106 70 L CA 1.175 56.120 54.840 0.176 0.000 0.793 70 L CB -0.321 41.825 42.059 0.144 0.000 0.927 70 L HN 0.848 nan 8.230 nan 0.000 0.446 71 G N -0.762 108.061 108.800 0.038 0.000 2.679 71 G HA2 -0.150 3.810 3.960 0.000 0.000 0.212 71 G HA3 -0.150 3.810 3.960 0.000 0.000 0.212 71 G C 1.166 176.023 174.900 -0.072 0.000 1.137 71 G CA 0.002 45.110 45.100 0.014 0.000 0.787 71 G HN 0.390 nan 8.290 nan 0.000 0.534 72 E N -0.567 119.494 120.200 -0.232 0.000 2.476 72 E HA 0.143 4.493 4.350 0.000 0.000 0.191 72 E C 0.078 176.277 176.600 -0.668 0.000 1.064 72 E CA -0.055 56.075 56.400 -0.450 0.000 0.866 72 E CB 0.026 29.374 29.700 -0.586 0.000 0.952 72 E HN 0.627 nan 8.360 nan 0.000 0.492 73 F N -0.518 119.461 119.950 0.047 0.000 2.817 73 F HA 0.356 4.883 4.527 0.000 0.000 0.319 73 F C 0.419 176.230 175.800 0.019 0.000 1.136 73 F CA -0.490 57.529 58.000 0.032 0.000 1.177 73 F CB 1.380 40.398 39.000 0.030 0.000 1.088 73 F HN -0.125 nan 8.300 nan 0.000 0.520 74 A N 1.675 124.566 122.820 0.118 0.000 3.317 74 A HA 0.451 4.771 4.320 0.000 0.000 0.307 74 A C -2.639 174.961 177.584 0.028 0.000 1.003 74 A CA -1.314 50.761 52.037 0.063 0.000 0.882 74 A CB -0.359 18.665 19.000 0.040 0.000 1.136 74 A HN -0.097 nan 8.150 nan 0.000 0.488 75 P HA -0.026 nan 4.420 nan 0.000 0.261 75 P C 1.051 178.359 177.300 0.015 0.000 1.173 75 P CA 0.947 64.064 63.100 0.028 0.000 0.760 75 P CB 0.918 32.645 31.700 0.046 0.000 0.783 76 T N 1.736 116.299 114.554 0.015 0.000 2.904 76 T HA 0.059 4.409 4.350 0.000 0.000 0.243 76 T C 0.879 175.590 174.700 0.019 0.000 1.024 76 T CA 0.085 62.190 62.100 0.009 0.000 1.158 76 T CB -0.093 68.786 68.868 0.018 0.000 0.867 76 T HN 0.260 nan 8.240 nan 0.000 0.429 77 R N 2.990 123.510 120.500 0.033 0.000 2.389 77 R HA 0.408 4.748 4.340 0.000 0.000 0.295 77 R C -0.355 175.991 176.300 0.076 0.000 1.075 77 R CA -0.041 56.087 56.100 0.047 0.000 1.005 77 R CB 0.638 30.967 30.300 0.048 0.000 0.987 77 R HN 0.531 nan 8.270 nan 0.000 0.452 78 T N 1.328 115.925 114.554 0.070 0.000 2.801 78 T HA 0.240 4.590 4.350 0.000 0.000 0.306 78 T C -0.075 174.684 174.700 0.098 0.000 1.020 78 T CA -0.875 61.275 62.100 0.082 0.000 0.948 78 T CB 0.164 69.043 68.868 0.018 0.000 0.962 78 T HN 0.554 nan 8.240 nan 0.000 0.465 79 Y N 2.738 123.039 120.300 0.001 0.000 2.282 79 Y HA 0.739 5.289 4.550 0.000 0.000 0.335 79 Y C 0.673 176.574 175.900 0.002 0.000 1.335 79 Y CA -1.149 56.952 58.100 0.002 0.000 1.529 79 Y CB 0.439 38.901 38.460 0.003 0.000 1.429 79 Y HN 0.930 nan 8.280 nan 0.000 0.563 80 R N 0.000 120.210 120.500 -0.483 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.768 56.100 -0.553 0.000 0.921 80 R CB 0.000 29.648 30.300 -1.086 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535