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 1h64_1_G DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.596 176.600 -0.007 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 3 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 4 R N 1.720 122.215 120.500 -0.009 0.000 2.738 4 R HA 0.207 4.547 4.340 0.001 0.000 0.268 4 R C -1.788 174.501 176.300 -0.019 0.000 1.062 4 R CA -1.157 54.936 56.100 -0.012 0.000 1.158 4 R CB 0.150 30.443 30.300 -0.012 0.000 1.046 4 R HN -0.072 nan 8.270 nan 0.000 0.493 5 P HA -0.224 nan 4.420 nan 0.000 0.216 5 P C 0.987 178.251 177.300 -0.061 0.000 1.157 5 P CA 1.272 64.352 63.100 -0.033 0.000 0.880 5 P CB 0.155 31.842 31.700 -0.022 0.000 0.791 6 L N -0.789 120.402 121.223 -0.054 0.000 2.217 6 L HA -0.119 4.222 4.340 0.001 0.000 0.211 6 L C 1.666 178.490 176.870 -0.077 0.000 1.107 6 L CA 1.854 56.641 54.840 -0.087 0.000 0.783 6 L CB -1.525 40.523 42.059 -0.018 0.000 0.919 6 L HN 0.046 nan 8.230 nan 0.000 0.442 7 D N -0.229 120.152 120.400 -0.032 0.000 2.097 7 D HA -0.133 4.508 4.640 0.001 0.000 0.195 7 D C 2.381 178.690 176.300 0.014 0.000 0.989 7 D CA 0.934 54.938 54.000 0.007 0.000 0.827 7 D CB -0.075 40.727 40.800 0.003 0.000 0.966 7 D HN 0.070 nan 8.370 nan 0.000 0.456 8 V N 1.638 121.535 119.914 -0.028 0.000 2.287 8 V HA -0.224 3.897 4.120 0.001 0.000 0.248 8 V C 2.479 178.521 176.094 -0.086 0.000 1.053 8 V CA 1.021 63.297 62.300 -0.040 0.000 1.027 8 V CB -0.298 31.501 31.823 -0.041 0.000 0.646 8 V HN 0.180 nan 8.190 nan 0.000 0.447 9 I N 0.079 120.549 120.570 -0.168 0.000 2.163 9 I HA -0.262 3.909 4.170 0.001 0.000 0.243 9 I C 2.437 178.353 176.117 -0.334 0.000 1.085 9 I CA 2.291 63.408 61.300 -0.305 0.000 1.347 9 I CB -1.503 36.177 38.000 -0.533 0.000 1.044 9 I HN 0.483 nan 8.210 nan 0.000 0.408 10 H N 2.605 121.450 119.070 -0.375 0.000 2.319 10 H HA -0.189 4.367 4.556 0.000 0.000 0.297 10 H C 2.205 177.531 175.328 -0.004 0.000 1.097 10 H CA 2.237 58.224 56.048 -0.100 0.000 1.285 10 H CB -0.086 29.693 29.762 0.027 0.000 1.368 10 H HN 0.342 nan 8.280 nan 0.000 0.495 11 R N -0.346 120.096 120.500 -0.097 0.000 2.323 11 R HA 0.104 4.445 4.340 0.001 0.000 0.198 11 R C 1.128 177.365 176.300 -0.104 0.000 0.988 11 R CA 0.981 57.008 56.100 -0.121 0.000 1.041 11 R CB 0.026 30.322 30.300 -0.007 0.000 0.926 11 R HN 0.128 nan 8.270 nan 0.000 0.476 12 S N 0.870 116.508 115.700 -0.104 0.000 2.556 12 S HA 0.220 4.690 4.470 0.001 0.000 0.216 12 S C 0.595 175.161 174.600 -0.057 0.000 0.970 12 S CA -0.428 57.731 58.200 -0.068 0.000 0.912 12 S CB 0.068 63.231 63.200 -0.061 0.000 0.790 12 S HN 0.212 nan 8.310 nan 0.000 0.504 13 L N 2.773 123.947 121.223 -0.081 0.000 2.540 13 L HA -0.020 4.321 4.340 0.001 0.000 0.276 13 L C 0.436 177.285 176.870 -0.035 0.000 1.212 13 L CA 0.361 55.177 54.840 -0.039 0.000 0.893 13 L CB 0.085 42.103 42.059 -0.070 0.000 1.138 13 L HN 0.251 nan 8.230 nan 0.000 0.491 14 D N 0.466 120.860 120.400 -0.010 0.000 3.079 14 D HA -0.147 4.494 4.640 0.001 0.000 0.214 14 D C -0.070 176.225 176.300 -0.007 0.000 1.145 14 D CA 1.159 55.154 54.000 -0.008 0.000 0.958 14 D CB -0.392 40.400 40.800 -0.013 0.000 1.117 14 D HN 0.390 nan 8.370 nan 0.000 0.416 15 K N 0.768 121.163 120.400 -0.009 0.000 2.221 15 K HA 0.415 4.736 4.320 0.001 0.000 0.243 15 K C -0.336 176.266 176.600 0.003 0.000 0.968 15 K CA -0.718 55.566 56.287 -0.006 0.000 0.846 15 K CB 1.441 33.932 32.500 -0.014 0.000 1.141 15 K HN -0.082 nan 8.250 nan 0.000 0.434 16 D N 0.925 121.330 120.400 0.008 0.000 2.389 16 D HA 0.272 4.912 4.640 0.001 0.000 0.247 16 D C -0.647 175.663 176.300 0.017 0.000 1.128 16 D CA -0.139 53.871 54.000 0.016 0.000 0.884 16 D CB 0.676 41.487 40.800 0.018 0.000 1.194 16 D HN 0.281 nan 8.370 nan 0.000 0.441 17 V N 1.316 121.246 119.914 0.027 0.000 3.114 17 V HA 0.653 4.774 4.120 0.001 0.000 0.308 17 V C -1.380 174.743 176.094 0.049 0.000 1.168 17 V CA -1.207 61.110 62.300 0.028 0.000 1.015 17 V CB 1.579 33.414 31.823 0.020 0.000 1.050 17 V HN 0.488 nan 8.190 nan 0.000 0.433 18 L N 2.747 124.000 121.223 0.049 0.000 2.313 18 L HA 0.804 5.144 4.340 0.001 0.000 0.283 18 L C -0.666 176.252 176.870 0.080 0.000 1.013 18 L CA -0.185 54.696 54.840 0.068 0.000 0.816 18 L CB 1.675 43.766 42.059 0.052 0.000 1.236 18 L HN 0.661 nan 8.230 nan 0.000 0.419 19 V N 7.054 127.043 119.914 0.125 0.000 2.311 19 V HA 0.386 4.507 4.120 0.001 0.000 0.275 19 V C 0.270 176.462 176.094 0.164 0.000 1.022 19 V CA -0.406 61.979 62.300 0.141 0.000 0.830 19 V CB 0.995 32.925 31.823 0.178 0.000 1.012 19 V HN 0.596 nan 8.190 nan 0.000 0.452 20 I N 6.163 126.802 120.570 0.115 0.000 2.352 20 I HA 0.316 4.486 4.170 0.001 0.000 0.290 20 I C -0.045 176.144 176.117 0.120 0.000 1.036 20 I CA -0.100 61.263 61.300 0.104 0.000 1.336 20 I CB 0.893 38.929 38.000 0.060 0.000 1.407 20 I HN 0.367 nan 8.210 nan 0.000 0.497 21 L N 6.701 128.017 121.223 0.155 0.000 2.379 21 L HA 0.339 4.679 4.340 0.001 0.000 0.269 21 L C 1.374 178.262 176.870 0.030 0.000 1.084 21 L CA -0.728 54.206 54.840 0.158 0.000 0.802 21 L CB 1.028 43.293 42.059 0.344 0.000 1.175 21 L HN 0.578 nan 8.230 nan 0.000 0.448 22 K N 0.726 121.134 120.400 0.013 0.000 2.097 22 K HA -0.189 4.132 4.320 0.001 0.000 0.206 22 K C 1.719 178.244 176.600 -0.125 0.000 1.049 22 K CA 1.272 57.536 56.287 -0.039 0.000 0.933 22 K CB -0.021 32.470 32.500 -0.015 0.000 0.717 22 K HN 0.317 nan 8.250 nan 0.000 0.442 23 K N -0.461 119.802 120.400 -0.229 0.000 2.002 23 K HA -0.124 4.196 4.320 0.001 0.000 0.209 23 K C 1.450 177.780 176.600 -0.450 0.000 1.048 23 K CA 1.925 57.976 56.287 -0.394 0.000 0.930 23 K CB -0.102 32.006 32.500 -0.653 0.000 0.714 23 K HN 0.378 nan 8.250 nan 0.000 0.438 24 G N -2.080 106.374 108.800 -0.575 0.000 4.106 24 G HA2 0.018 3.978 3.960 0.001 0.000 0.220 24 G HA3 0.018 3.978 3.960 0.001 0.000 0.220 24 G C -0.089 174.667 174.900 -0.240 0.000 0.853 24 G CA -0.031 44.858 45.100 -0.353 0.000 0.920 24 G HN 0.164 nan 8.290 nan 0.000 0.715 25 F N 0.767 120.677 119.950 -0.066 0.000 2.629 25 F HA 0.985 5.513 4.527 0.001 0.000 0.386 25 F C 0.065 175.785 175.800 -0.133 0.000 1.135 25 F CA -2.597 55.335 58.000 -0.112 0.000 1.116 25 F CB 0.343 39.243 39.000 -0.167 0.000 1.426 25 F HN 0.015 nan 8.300 nan 0.000 0.501 26 E N -1.044 119.219 120.200 0.105 0.000 2.449 26 E HA 0.585 4.936 4.350 0.001 0.000 0.278 26 E C -2.033 174.419 176.600 -0.246 0.000 0.992 26 E CA -0.627 55.770 56.400 -0.006 0.000 0.807 26 E CB 2.739 32.468 29.700 0.050 0.000 1.350 26 E HN 0.439 nan 8.360 nan 0.000 0.462 27 F N 0.328 120.316 119.950 0.063 0.000 2.563 27 F HA 0.602 5.127 4.527 -0.003 0.000 0.316 27 F C -0.022 175.803 175.800 0.042 0.000 1.076 27 F CA -0.749 57.275 58.000 0.039 0.000 0.921 27 F CB 2.061 41.065 39.000 0.006 0.000 1.209 27 F HN 0.001 nan 8.300 nan 0.000 0.462 28 R N 1.052 121.702 120.500 0.249 0.000 2.621 28 R HA 0.810 5.150 4.340 0.001 0.000 0.284 28 R C -0.673 175.709 176.300 0.136 0.000 0.998 28 R CA -0.949 55.240 56.100 0.148 0.000 0.895 28 R CB 2.334 32.693 30.300 0.098 0.000 1.195 28 R HN 0.912 nan 8.270 nan 0.000 0.450 29 G N 1.185 110.041 108.800 0.092 0.000 2.342 29 G HA2 0.154 4.114 3.960 0.001 0.000 0.297 29 G HA3 0.154 4.114 3.960 0.001 0.000 0.297 29 G C -1.877 173.050 174.900 0.045 0.000 1.313 29 G CA -0.987 44.156 45.100 0.071 0.000 0.830 29 G HN 0.454 nan 8.290 nan 0.000 0.506 30 R N 0.079 120.600 120.500 0.034 0.000 2.221 30 R HA 0.518 4.859 4.340 0.001 0.000 0.327 30 R C -0.351 175.960 176.300 0.019 0.000 1.033 30 R CA -0.648 55.466 56.100 0.023 0.000 0.887 30 R CB 0.754 31.065 30.300 0.019 0.000 1.057 30 R HN 0.479 nan 8.270 nan 0.000 0.455 31 L N 7.178 128.413 121.223 0.019 0.000 2.477 31 L HA 0.120 4.461 4.340 0.001 0.000 0.272 31 L C 0.519 177.409 176.870 0.032 0.000 1.157 31 L CA 0.695 55.552 54.840 0.028 0.000 0.889 31 L CB 0.700 42.775 42.059 0.028 0.000 1.158 31 L HN 0.839 nan 8.230 nan 0.000 0.473 32 I N 1.587 122.178 120.570 0.035 0.000 4.240 32 I HA 0.668 4.839 4.170 0.001 0.000 0.331 32 I C 0.507 176.643 176.117 0.032 0.000 1.381 32 I CA 0.022 61.337 61.300 0.026 0.000 1.136 32 I CB 0.280 38.285 38.000 0.008 0.000 1.137 32 I HN 0.614 nan 8.210 nan 0.000 0.411 33 G N 1.073 109.915 108.800 0.070 0.000 2.489 33 G HA2 0.539 4.500 3.960 0.001 0.000 0.291 33 G HA3 0.539 4.500 3.960 0.001 0.000 0.291 33 G C -1.900 173.087 174.900 0.144 0.000 1.487 33 G CA -0.360 44.766 45.100 0.043 0.000 0.795 33 G HN 0.385 nan 8.290 nan 0.000 0.513 34 Y N -0.924 119.376 120.300 0.001 0.000 2.774 34 Y HA 0.753 5.303 4.550 -0.001 0.000 0.346 34 Y C -1.554 174.348 175.900 0.003 0.000 1.222 34 Y CA -1.009 57.093 58.100 0.003 0.000 1.088 34 Y CB 1.081 39.547 38.460 0.011 0.000 1.354 34 Y HN 0.888 nan 8.280 nan 0.000 0.455 35 D N 0.434 120.921 120.400 0.146 0.000 2.592 35 D HA 0.278 4.918 4.640 0.001 0.000 0.263 35 D C 0.205 176.570 176.300 0.107 0.000 1.132 35 D CA -0.703 53.310 54.000 0.022 0.000 0.996 35 D CB 1.201 41.993 40.800 -0.012 0.000 1.442 35 D HN 0.681 nan 8.370 nan 0.000 0.486 36 I N 0.083 120.604 120.570 -0.083 0.000 2.530 36 I HA -0.192 3.978 4.170 0.001 0.000 0.257 36 I C 1.041 177.049 176.117 -0.183 0.000 1.179 36 I CA 1.591 62.802 61.300 -0.149 0.000 1.440 36 I CB -0.582 37.255 38.000 -0.271 0.000 1.087 36 I HN 0.374 nan 8.210 nan 0.000 0.440 37 H N 0.867 119.976 119.070 0.065 0.000 2.539 37 H HA 0.262 4.821 4.556 0.006 0.000 0.267 37 H C 1.208 176.568 175.328 0.053 0.000 0.982 37 H CA 0.404 56.480 56.048 0.046 0.000 1.146 37 H CB 0.080 29.861 29.762 0.032 0.000 1.382 37 H HN 0.307 nan 8.280 nan 0.000 0.577 38 L N 0.395 121.703 121.223 0.143 0.000 4.351 38 L HA -0.234 4.107 4.340 0.001 0.000 0.410 38 L C -0.392 176.547 176.870 0.115 0.000 1.150 38 L CA 0.052 54.961 54.840 0.116 0.000 0.961 38 L CB -1.489 40.614 42.059 0.073 0.000 2.130 38 L HN 0.294 nan 8.230 nan 0.000 0.787 39 N N 0.838 119.619 118.700 0.135 0.000 2.530 39 N HA 0.554 5.294 4.740 0.001 0.000 0.273 39 N C 0.098 175.663 175.510 0.091 0.000 1.173 39 N CA 0.232 53.336 53.050 0.090 0.000 0.967 39 N CB 1.789 40.327 38.487 0.085 0.000 1.109 39 N HN 0.197 nan 8.380 nan 0.000 0.453 40 V N -1.470 118.471 119.914 0.045 0.000 3.040 40 V HA 0.708 4.828 4.120 0.001 0.000 0.312 40 V C -0.436 175.651 176.094 -0.011 0.000 1.115 40 V CA -0.904 61.427 62.300 0.052 0.000 0.998 40 V CB 1.906 33.758 31.823 0.050 0.000 1.042 40 V HN 0.217 nan 8.190 nan 0.000 0.433 41 V N 3.699 123.615 119.914 0.003 0.000 2.448 41 V HA 0.590 4.711 4.120 0.001 0.000 0.295 41 V C -0.309 175.767 176.094 -0.029 0.000 1.025 41 V CA -0.389 61.889 62.300 -0.037 0.000 0.859 41 V CB 1.323 33.131 31.823 -0.025 0.000 0.988 41 V HN 0.809 nan 8.190 nan 0.000 0.431 42 L N 3.824 125.009 121.223 -0.063 0.000 2.362 42 L HA 0.917 5.257 4.340 0.001 0.000 0.271 42 L C 0.116 176.974 176.870 -0.021 0.000 1.002 42 L CA -0.680 54.139 54.840 -0.035 0.000 0.818 42 L CB 2.062 44.093 42.059 -0.047 0.000 1.298 42 L HN 0.722 nan 8.230 nan 0.000 0.420 43 A N 0.946 123.770 122.820 0.007 0.000 2.340 43 A HA 0.578 4.898 4.320 0.001 0.000 0.331 43 A C -0.512 177.095 177.584 0.038 0.000 1.140 43 A CA -0.412 51.636 52.037 0.019 0.000 0.801 43 A CB 0.660 19.668 19.000 0.014 0.000 1.234 43 A HN 0.880 nan 8.150 nan 0.000 0.469 44 D N -0.554 119.876 120.400 0.050 0.000 2.737 44 D HA -0.139 4.501 4.640 0.001 0.000 0.238 44 D C 0.226 176.576 176.300 0.083 0.000 1.157 44 D CA 1.480 55.515 54.000 0.058 0.000 0.694 44 D CB -1.331 39.491 40.800 0.038 0.000 1.021 44 D HN 1.010 nan 8.370 nan 0.000 0.420 45 A N 1.303 124.203 122.820 0.133 0.000 2.294 45 A HA 0.667 4.988 4.320 0.001 0.000 0.330 45 A C 0.431 178.172 177.584 0.262 0.000 1.133 45 A CA -0.591 51.564 52.037 0.196 0.000 0.836 45 A CB 1.222 20.338 19.000 0.194 0.000 1.190 45 A HN 0.255 nan 8.150 nan 0.000 0.492 46 E N 1.399 121.759 120.200 0.267 0.000 2.275 46 E HA 0.496 4.846 4.350 0.001 0.000 0.270 46 E C -1.005 175.740 176.600 0.242 0.000 0.882 46 E CA -0.686 55.836 56.400 0.203 0.000 0.758 46 E CB 1.506 31.257 29.700 0.086 0.000 1.195 46 E HN 0.667 nan 8.360 nan 0.000 0.419 47 M N 4.744 124.460 119.600 0.192 0.000 2.185 47 M HA 0.367 4.847 4.480 0.001 0.000 0.357 47 M C -1.416 174.803 176.300 -0.134 0.000 1.260 47 M CA -0.236 54.989 55.300 -0.125 0.000 1.124 47 M CB 0.451 32.941 32.600 -0.183 0.000 1.600 47 M HN 0.652 nan 8.290 nan 0.000 0.467 48 I N 4.326 124.795 120.570 -0.168 0.000 2.530 48 I HA 0.387 4.558 4.170 0.001 0.000 0.297 48 I C -0.703 175.393 176.117 -0.036 0.000 1.011 48 I CA -0.646 60.614 61.300 -0.067 0.000 1.107 48 I CB 2.121 40.109 38.000 -0.019 0.000 1.285 48 I HN 0.669 nan 8.210 nan 0.000 0.436 49 Q N 4.613 124.413 119.800 0.001 0.000 2.269 49 Q HA 0.252 4.593 4.340 0.001 0.000 0.263 49 Q C -1.443 174.574 176.000 0.029 0.000 0.983 49 Q CA -0.483 55.350 55.803 0.050 0.000 0.777 49 Q CB 1.311 30.093 28.738 0.075 0.000 1.273 49 Q HN 0.705 nan 8.270 nan 0.000 0.440 50 D N 3.353 123.769 120.400 0.027 0.000 2.723 50 D HA -0.207 4.434 4.640 0.001 0.000 0.236 50 D C 0.754 177.060 176.300 0.010 0.000 1.138 50 D CA 1.764 55.773 54.000 0.014 0.000 0.676 50 D CB -1.192 39.615 40.800 0.012 0.000 1.069 50 D HN 1.080 nan 8.370 nan 0.000 0.430 51 G N -1.084 107.722 108.800 0.010 0.000 2.220 51 G HA2 -0.387 3.574 3.960 0.001 0.000 0.269 51 G HA3 -0.387 3.574 3.960 0.001 0.000 0.269 51 G C 0.170 175.072 174.900 0.004 0.000 0.977 51 G CA 0.575 45.679 45.100 0.007 0.000 0.634 51 G HN 0.455 nan 8.290 nan 0.000 0.539 52 E N -0.051 120.150 120.200 0.002 0.000 2.156 52 E HA 0.556 4.906 4.350 0.001 0.000 0.279 52 E C 0.351 176.945 176.600 -0.011 0.000 0.965 52 E CA -0.543 55.855 56.400 -0.004 0.000 0.789 52 E CB 1.707 31.405 29.700 -0.003 0.000 1.098 52 E HN 0.168 nan 8.360 nan 0.000 0.397 53 V N 5.399 125.305 119.914 -0.013 0.000 2.421 53 V HA -0.029 4.092 4.120 0.001 0.000 0.271 53 V C 1.301 177.374 176.094 -0.034 0.000 1.031 53 V CA 0.303 62.591 62.300 -0.020 0.000 1.032 53 V CB 0.289 32.105 31.823 -0.013 0.000 1.009 53 V HN 0.702 nan 8.190 nan 0.000 0.477 54 V N 2.671 122.556 119.914 -0.049 0.000 2.685 54 V HA 0.322 4.443 4.120 0.001 0.000 0.244 54 V C 0.718 176.760 176.094 -0.086 0.000 1.054 54 V CA 0.676 62.941 62.300 -0.058 0.000 1.076 54 V CB -0.265 31.522 31.823 -0.060 0.000 0.725 54 V HN 0.723 nan 8.190 nan 0.000 0.467 55 K N -0.283 120.048 120.400 -0.114 0.000 2.466 55 K HA 0.766 5.087 4.320 0.001 0.000 0.260 55 K C -1.154 175.270 176.600 -0.293 0.000 1.011 55 K CA -0.844 55.302 56.287 -0.235 0.000 0.871 55 K CB 2.577 34.895 32.500 -0.305 0.000 1.404 55 K HN 0.157 nan 8.250 nan 0.000 0.450 56 R N 0.927 121.132 120.500 -0.492 0.000 2.725 56 R HA 0.464 4.805 4.340 0.001 0.000 0.277 56 R C -1.506 174.464 176.300 -0.551 0.000 0.987 56 R CA -0.925 54.970 56.100 -0.341 0.000 0.901 56 R CB 1.545 31.759 30.300 -0.143 0.000 1.207 56 R HN 0.504 nan 8.270 nan 0.000 0.463 57 Y N -1.204 119.115 120.300 0.032 0.000 2.492 57 Y HA 0.331 4.882 4.550 0.003 0.000 0.346 57 Y C 1.176 177.077 175.900 0.002 0.000 0.997 57 Y CA -0.929 57.178 58.100 0.011 0.000 1.025 57 Y CB 2.077 40.536 38.460 -0.001 0.000 1.263 57 Y HN 0.845 nan 8.280 nan 0.000 0.454 58 G N 1.165 110.047 108.800 0.136 0.000 2.422 58 G HA2 -0.031 3.930 3.960 0.001 0.000 0.218 58 G HA3 -0.031 3.930 3.960 0.001 0.000 0.218 58 G C 0.060 175.001 174.900 0.068 0.000 1.140 58 G CA 0.733 45.879 45.100 0.076 0.000 0.775 58 G HN 0.448 nan 8.290 nan 0.000 0.545 59 K N -1.062 119.382 120.400 0.074 0.000 2.569 59 K HA 0.607 4.927 4.320 0.001 0.000 0.259 59 K C -2.101 174.471 176.600 -0.046 0.000 0.932 59 K CA -0.685 55.609 56.287 0.012 0.000 0.833 59 K CB 1.777 34.276 32.500 -0.001 0.000 1.340 59 K HN 0.003 nan 8.250 nan 0.000 0.429 60 I N 3.784 124.273 120.570 -0.135 0.000 2.752 60 I HA 0.481 4.652 4.170 0.001 0.000 0.295 60 I C -1.545 174.418 176.117 -0.257 0.000 1.219 60 I CA -1.008 60.122 61.300 -0.284 0.000 1.030 60 I CB 2.071 39.718 38.000 -0.587 0.000 1.259 60 I HN 0.405 nan 8.210 nan 0.000 0.423 61 V N 7.868 127.641 119.914 -0.234 0.000 2.370 61 V HA 0.463 4.583 4.120 0.001 0.000 0.283 61 V C 0.042 176.007 176.094 -0.215 0.000 1.023 61 V CA -0.374 61.824 62.300 -0.170 0.000 0.857 61 V CB 1.327 33.087 31.823 -0.104 0.000 0.985 61 V HN 0.433 nan 8.190 nan 0.000 0.443 62 I N 5.025 125.474 120.570 -0.202 0.000 2.377 62 I HA 0.493 4.664 4.170 0.001 0.000 0.293 62 I C 0.450 176.528 176.117 -0.066 0.000 0.987 62 I CA -0.641 60.546 61.300 -0.188 0.000 1.185 62 I CB 1.491 39.355 38.000 -0.225 0.000 1.341 62 I HN 0.456 nan 8.210 nan 0.000 0.455 63 R N 3.537 124.018 120.500 -0.032 0.000 2.298 63 R HA 0.202 4.542 4.340 0.001 0.000 0.310 63 R C 1.285 177.606 176.300 0.034 0.000 1.068 63 R CA -0.119 55.985 56.100 0.006 0.000 0.957 63 R CB 1.073 31.375 30.300 0.003 0.000 1.003 63 R HN 0.928 nan 8.270 nan 0.000 0.454 64 G N 1.979 110.809 108.800 0.051 0.000 2.462 64 G HA2 -0.318 3.642 3.960 0.001 0.000 0.220 64 G HA3 -0.318 3.642 3.960 0.001 0.000 0.220 64 G C 0.974 175.907 174.900 0.056 0.000 1.121 64 G CA 0.793 45.931 45.100 0.063 0.000 0.758 64 G HN 0.676 nan 8.290 nan 0.000 0.559 65 D N 0.453 120.879 120.400 0.043 0.000 2.265 65 D HA -0.075 4.566 4.640 0.001 0.000 0.208 65 D C 2.071 178.396 176.300 0.043 0.000 0.977 65 D CA 0.847 54.868 54.000 0.034 0.000 0.871 65 D CB -0.086 40.724 40.800 0.017 0.000 0.925 65 D HN 0.275 nan 8.370 nan 0.000 0.485 66 N N -0.478 118.257 118.700 0.059 0.000 2.353 66 N HA 0.001 4.742 4.740 0.001 0.000 0.185 66 N C -0.306 175.257 175.510 0.089 0.000 1.098 66 N CA 0.039 53.136 53.050 0.079 0.000 0.872 66 N CB 1.089 39.645 38.487 0.116 0.000 0.970 66 N HN 0.074 nan 8.380 nan 0.000 0.467 67 V N 2.337 122.299 119.914 0.080 0.000 2.530 67 V HA 0.021 4.141 4.120 0.001 0.000 0.282 67 V C 1.323 177.451 176.094 0.057 0.000 1.048 67 V CA -0.144 62.205 62.300 0.081 0.000 0.997 67 V CB 1.717 33.586 31.823 0.076 0.000 0.987 67 V HN 0.071 nan 8.190 nan 0.000 0.477 68 L N 5.224 126.480 121.223 0.055 0.000 2.221 68 L HA 0.629 4.970 4.340 0.001 0.000 0.202 68 L C 0.730 177.619 176.870 0.032 0.000 1.074 68 L CA 1.735 56.595 54.840 0.034 0.000 0.795 68 L CB -0.040 42.034 42.059 0.024 0.000 0.960 68 L HN 0.793 nan 8.230 nan 0.000 0.458 69 A N -1.217 121.627 122.820 0.040 0.000 2.586 69 A HA 0.645 4.965 4.320 0.001 0.000 0.291 69 A C -1.550 176.056 177.584 0.038 0.000 1.062 69 A CA -0.477 51.578 52.037 0.031 0.000 0.666 69 A CB 0.675 19.689 19.000 0.022 0.000 1.281 69 A HN 0.016 nan 8.150 nan 0.000 0.421 70 I N 0.812 121.396 120.570 0.024 0.000 2.569 70 I HA 0.584 4.754 4.170 0.001 0.000 0.290 70 I C -0.250 175.873 176.117 0.010 0.000 1.088 70 I CA -0.511 60.803 61.300 0.022 0.000 1.047 70 I CB 2.292 40.297 38.000 0.008 0.000 1.237 70 I HN 0.555 nan 8.210 nan 0.000 0.421 71 S N 7.493 123.203 115.700 0.016 0.000 2.647 71 S HA 0.565 5.036 4.470 0.001 0.000 0.300 71 S C -2.770 171.834 174.600 0.007 0.000 1.129 71 S CA -1.475 56.730 58.200 0.009 0.000 1.029 71 S CB 1.759 64.967 63.200 0.013 0.000 1.007 71 S HN 0.330 nan 8.310 nan 0.000 0.484 72 P HA 0.156 nan 4.420 nan 0.000 0.270 72 P C 0.446 177.748 177.300 0.003 0.000 1.242 72 P CA -0.040 63.059 63.100 -0.003 0.000 0.768 72 P CB 0.279 31.972 31.700 -0.012 0.000 0.820 73 T N 0.000 114.559 114.554 0.009 0.000 0.000 73 T HA 0.000 4.351 4.350 0.001 0.000 0.000 73 T CA 0.000 62.106 62.100 0.011 0.000 0.000 73 T CB 0.000 68.878 68.868 0.016 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000