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_C 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 -0.006 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 -0.001 0.000 0.000 4 R N 3.086 123.582 120.500 -0.007 0.000 2.643 4 R HA 0.135 4.478 4.340 0.005 0.000 0.270 4 R C -1.590 174.699 176.300 -0.019 0.000 1.061 4 R CA -1.062 55.032 56.100 -0.011 0.000 1.107 4 R CB 0.422 30.716 30.300 -0.010 0.000 0.999 4 R HN 0.236 nan 8.270 nan 0.000 0.460 5 P HA -0.224 nan 4.420 nan 0.000 0.217 5 P C 0.685 177.950 177.300 -0.058 0.000 1.158 5 P CA 1.435 64.516 63.100 -0.033 0.000 0.887 5 P CB 0.073 31.759 31.700 -0.023 0.000 0.792 6 L N -1.113 120.080 121.223 -0.049 0.000 2.141 6 L HA -0.141 4.202 4.340 0.005 0.000 0.209 6 L C 1.893 178.729 176.870 -0.058 0.000 1.094 6 L CA 1.754 56.553 54.840 -0.068 0.000 0.763 6 L CB -1.561 40.491 42.059 -0.012 0.000 0.908 6 L HN -0.046 nan 8.230 nan 0.000 0.437 7 D N -0.258 120.129 120.400 -0.023 0.000 2.117 7 D HA -0.101 4.541 4.640 0.005 0.000 0.198 7 D C 2.454 178.762 176.300 0.013 0.000 0.982 7 D CA 1.137 55.145 54.000 0.013 0.000 0.828 7 D CB -0.198 40.606 40.800 0.007 0.000 0.967 7 D HN 0.141 nan 8.370 nan 0.000 0.464 8 V N 1.681 121.579 119.914 -0.028 0.000 2.343 8 V HA -0.211 3.912 4.120 0.005 0.000 0.247 8 V C 2.453 178.496 176.094 -0.086 0.000 1.051 8 V CA 0.967 63.242 62.300 -0.041 0.000 1.036 8 V CB -0.267 31.531 31.823 -0.041 0.000 0.654 8 V HN 0.156 nan 8.190 nan 0.000 0.451 9 I N 0.141 120.613 120.570 -0.164 0.000 2.179 9 I HA -0.250 3.923 4.170 0.005 0.000 0.242 9 I C 2.431 178.353 176.117 -0.325 0.000 1.088 9 I CA 2.174 63.290 61.300 -0.307 0.000 1.357 9 I CB -1.586 36.089 38.000 -0.541 0.000 1.051 9 I HN 0.449 nan 8.210 nan 0.000 0.409 10 H N 1.354 120.222 119.070 -0.337 0.000 2.352 10 H HA -0.185 4.373 4.556 0.004 0.000 0.299 10 H C 2.426 177.750 175.328 -0.007 0.000 1.097 10 H CA 2.147 58.150 56.048 -0.076 0.000 1.311 10 H CB -0.139 29.651 29.762 0.045 0.000 1.377 10 H HN 0.130 nan 8.280 nan 0.000 0.504 11 R N -0.329 120.133 120.500 -0.063 0.000 2.237 11 R HA -0.021 4.322 4.340 0.005 0.000 0.219 11 R C 1.298 177.542 176.300 -0.093 0.000 1.080 11 R CA 1.187 57.242 56.100 -0.075 0.000 0.995 11 R CB 0.076 30.374 30.300 -0.004 0.000 0.875 11 R HN 0.251 nan 8.270 nan 0.000 0.462 12 S N 0.291 115.932 115.700 -0.098 0.000 2.593 12 S HA 0.155 4.627 4.470 0.005 0.000 0.217 12 S C 0.360 174.922 174.600 -0.062 0.000 0.966 12 S CA -0.260 57.899 58.200 -0.069 0.000 0.914 12 S CB 0.109 63.272 63.200 -0.062 0.000 0.776 12 S HN 0.210 nan 8.310 nan 0.000 0.523 13 L N 2.675 123.843 121.223 -0.091 0.000 2.525 13 L HA -0.013 4.330 4.340 0.005 0.000 0.278 13 L C 0.501 177.348 176.870 -0.039 0.000 1.218 13 L CA 0.314 55.125 54.840 -0.050 0.000 0.878 13 L CB 0.116 42.124 42.059 -0.085 0.000 1.127 13 L HN 0.269 nan 8.230 nan 0.000 0.492 14 D N 0.473 120.866 120.400 -0.012 0.000 3.046 14 D HA -0.181 4.462 4.640 0.005 0.000 0.210 14 D C 0.078 176.375 176.300 -0.006 0.000 1.124 14 D CA 1.270 55.266 54.000 -0.007 0.000 0.986 14 D CB -0.618 40.174 40.800 -0.012 0.000 1.118 14 D HN 0.568 nan 8.370 nan 0.000 0.416 15 K N 0.344 120.739 120.400 -0.008 0.000 2.238 15 K HA 0.395 4.718 4.320 0.005 0.000 0.239 15 K C -0.341 176.262 176.600 0.004 0.000 0.987 15 K CA -0.814 55.471 56.287 -0.005 0.000 0.857 15 K CB 1.343 33.835 32.500 -0.013 0.000 1.154 15 K HN -0.161 nan 8.250 nan 0.000 0.439 16 D N 1.272 121.678 120.400 0.009 0.000 2.389 16 D HA 0.233 4.876 4.640 0.005 0.000 0.247 16 D C -0.982 175.329 176.300 0.018 0.000 1.128 16 D CA -0.186 53.826 54.000 0.019 0.000 0.884 16 D CB 0.807 41.620 40.800 0.021 0.000 1.194 16 D HN 0.285 nan 8.370 nan 0.000 0.441 17 V N 1.244 121.175 119.914 0.028 0.000 3.159 17 V HA 0.653 4.776 4.120 0.005 0.000 0.308 17 V C -1.423 174.701 176.094 0.049 0.000 1.190 17 V CA -1.196 61.121 62.300 0.028 0.000 1.037 17 V CB 1.635 33.468 31.823 0.017 0.000 1.060 17 V HN 0.457 nan 8.190 nan 0.000 0.437 18 L N 2.792 124.044 121.223 0.048 0.000 2.305 18 L HA 0.791 5.133 4.340 0.005 0.000 0.284 18 L C -0.614 176.302 176.870 0.076 0.000 1.013 18 L CA -0.265 54.614 54.840 0.066 0.000 0.819 18 L CB 1.520 43.606 42.059 0.046 0.000 1.227 18 L HN 0.644 nan 8.230 nan 0.000 0.417 19 V N 7.153 127.140 119.914 0.121 0.000 2.313 19 V HA 0.399 4.522 4.120 0.005 0.000 0.278 19 V C 0.305 176.486 176.094 0.144 0.000 1.017 19 V CA -0.430 61.950 62.300 0.135 0.000 0.823 19 V CB 0.989 32.920 31.823 0.180 0.000 1.010 19 V HN 0.607 nan 8.190 nan 0.000 0.443 20 I N 6.117 126.744 120.570 0.095 0.000 2.371 20 I HA 0.334 4.507 4.170 0.005 0.000 0.290 20 I C -0.062 176.109 176.117 0.089 0.000 1.028 20 I CA -0.034 61.312 61.300 0.077 0.000 1.345 20 I CB 0.880 38.908 38.000 0.047 0.000 1.407 20 I HN 0.367 nan 8.210 nan 0.000 0.501 21 L N 6.205 127.486 121.223 0.097 0.000 2.352 21 L HA 0.388 4.731 4.340 0.005 0.000 0.269 21 L C 0.501 177.422 176.870 0.084 0.000 1.034 21 L CA -1.047 53.856 54.840 0.105 0.000 0.806 21 L CB 0.881 43.017 42.059 0.128 0.000 1.244 21 L HN 0.503 nan 8.230 nan 0.000 0.447 22 K N 1.871 122.317 120.400 0.076 0.000 2.686 22 K HA 0.068 4.391 4.320 0.005 0.000 0.244 22 K C -0.169 176.477 176.600 0.078 0.000 1.262 22 K CA 0.250 56.573 56.287 0.061 0.000 1.199 22 K CB -0.093 32.437 32.500 0.050 0.000 1.428 22 K HN 0.488 nan 8.250 nan 0.000 0.247 23 K N -1.221 119.234 120.400 0.092 0.000 2.726 23 K HA 0.087 4.410 4.320 0.005 0.000 0.189 23 K C 0.955 177.573 176.600 0.031 0.000 1.691 23 K CA 0.321 56.687 56.287 0.133 0.000 1.250 23 K CB 1.455 34.147 32.500 0.320 0.000 1.705 23 K HN 0.377 nan 8.250 nan 0.000 0.606 24 G N 0.982 109.772 108.800 -0.017 0.000 2.255 24 G HA2 -0.175 3.788 3.960 0.005 0.000 0.196 24 G HA3 -0.175 3.788 3.960 0.005 0.000 0.196 24 G C -0.177 174.587 174.900 -0.226 0.000 0.998 24 G CA -0.520 44.489 45.100 -0.151 0.000 0.656 24 G HN 0.046 nan 8.290 nan 0.000 0.490 25 F N 2.371 122.281 119.950 -0.067 0.000 2.370 25 F HA 0.649 5.177 4.527 0.002 0.000 0.324 25 F C 0.895 176.612 175.800 -0.139 0.000 1.116 25 F CA 0.242 58.169 58.000 -0.122 0.000 1.123 25 F CB 1.049 39.953 39.000 -0.159 0.000 1.238 25 F HN 0.385 nan 8.300 nan 0.000 0.536 26 E N 0.440 120.651 120.200 0.018 0.000 2.423 26 E HA 0.449 4.802 4.350 0.005 0.000 0.280 26 E C -2.070 174.430 176.600 -0.166 0.000 1.030 26 E CA -0.829 55.550 56.400 -0.036 0.000 0.812 26 E CB 1.999 31.717 29.700 0.030 0.000 1.313 26 E HN 0.344 nan 8.360 nan 0.000 0.456 27 F N 0.155 120.159 119.950 0.091 0.000 2.522 27 F HA 0.607 5.133 4.527 -0.000 0.000 0.324 27 F C 0.321 176.162 175.800 0.069 0.000 1.077 27 F CA -0.822 57.230 58.000 0.086 0.000 0.944 27 F CB 2.459 41.487 39.000 0.046 0.000 1.175 27 F HN 0.219 nan 8.300 nan 0.000 0.468 28 R N 1.093 121.758 120.500 0.275 0.000 2.628 28 R HA 0.784 5.127 4.340 0.005 0.000 0.288 28 R C -0.756 175.637 176.300 0.155 0.000 0.980 28 R CA -0.663 55.536 56.100 0.165 0.000 0.891 28 R CB 2.085 32.453 30.300 0.113 0.000 1.188 28 R HN 0.925 nan 8.270 nan 0.000 0.450 29 G N 1.775 110.639 108.800 0.107 0.000 2.430 29 G HA2 0.160 4.123 3.960 0.005 0.000 0.300 29 G HA3 0.160 4.123 3.960 0.005 0.000 0.300 29 G C -1.874 173.059 174.900 0.053 0.000 1.330 29 G CA -0.976 44.175 45.100 0.085 0.000 0.813 29 G HN 0.489 nan 8.290 nan 0.000 0.487 30 R N -0.000 120.525 120.500 0.042 0.000 2.234 30 R HA 0.515 4.858 4.340 0.005 0.000 0.324 30 R C -0.475 175.839 176.300 0.022 0.000 1.054 30 R CA -0.629 55.487 56.100 0.028 0.000 0.912 30 R CB 0.770 31.084 30.300 0.023 0.000 1.030 30 R HN 0.464 nan 8.270 nan 0.000 0.455 31 L N 7.367 128.602 121.223 0.020 0.000 2.418 31 L HA 0.169 4.512 4.340 0.005 0.000 0.274 31 L C 0.561 177.450 176.870 0.031 0.000 1.135 31 L CA 0.518 55.373 54.840 0.026 0.000 0.870 31 L CB 0.804 42.876 42.059 0.022 0.000 1.154 31 L HN 0.836 nan 8.230 nan 0.000 0.462 32 I N 1.630 122.220 120.570 0.034 0.000 4.227 32 I HA 0.652 4.825 4.170 0.005 0.000 0.334 32 I C 0.618 176.757 176.117 0.036 0.000 1.341 32 I CA 0.071 61.387 61.300 0.027 0.000 1.123 32 I CB 0.205 38.211 38.000 0.010 0.000 1.097 32 I HN 0.619 nan 8.210 nan 0.000 0.399 33 G N 0.946 109.790 108.800 0.073 0.000 2.466 33 G HA2 0.540 4.503 3.960 0.005 0.000 0.291 33 G HA3 0.540 4.503 3.960 0.005 0.000 0.291 33 G C -1.863 173.126 174.900 0.149 0.000 1.460 33 G CA -0.343 44.787 45.100 0.050 0.000 0.791 33 G HN 0.368 nan 8.290 nan 0.000 0.505 34 Y N -1.145 119.155 120.300 -0.000 0.000 2.779 34 Y HA 0.768 5.319 4.550 0.003 0.000 0.340 34 Y C -1.460 174.441 175.900 0.001 0.000 1.252 34 Y CA -0.985 57.115 58.100 0.001 0.000 1.072 34 Y CB 1.014 39.478 38.460 0.007 0.000 1.343 34 Y HN 0.865 nan 8.280 nan 0.000 0.450 35 D N -0.189 120.292 120.400 0.134 0.000 2.636 35 D HA 0.261 4.904 4.640 0.005 0.000 0.275 35 D C 0.316 176.671 176.300 0.091 0.000 1.130 35 D CA -0.801 53.202 54.000 0.006 0.000 1.031 35 D CB 1.045 41.840 40.800 -0.008 0.000 1.451 35 D HN 0.723 nan 8.370 nan 0.000 0.505 36 I N 0.107 120.611 120.570 -0.110 0.000 2.530 36 I HA -0.202 3.970 4.170 0.005 0.000 0.257 36 I C 0.626 176.620 176.117 -0.206 0.000 1.179 36 I CA 1.290 62.493 61.300 -0.161 0.000 1.440 36 I CB -0.477 37.365 38.000 -0.263 0.000 1.087 36 I HN 0.394 nan 8.210 nan 0.000 0.440 37 H N 1.144 120.253 119.070 0.065 0.000 2.547 37 H HA 0.176 4.737 4.556 0.009 0.000 0.266 37 H C 1.244 176.602 175.328 0.050 0.000 0.988 37 H CA 0.089 56.164 56.048 0.045 0.000 1.147 37 H CB 0.186 29.965 29.762 0.028 0.000 1.365 37 H HN 0.322 nan 8.280 nan 0.000 0.589 38 L N 0.408 121.713 121.223 0.136 0.000 4.140 38 L HA -0.231 4.112 4.340 0.005 0.000 0.406 38 L C -0.374 176.561 176.870 0.109 0.000 1.175 38 L CA 0.047 54.953 54.840 0.109 0.000 0.939 38 L CB -1.576 40.522 42.059 0.064 0.000 2.105 38 L HN 0.296 nan 8.230 nan 0.000 0.803 39 N N 0.825 119.604 118.700 0.132 0.000 2.525 39 N HA 0.587 5.330 4.740 0.005 0.000 0.271 39 N C 0.082 175.647 175.510 0.092 0.000 1.194 39 N CA 0.190 53.291 53.050 0.085 0.000 0.964 39 N CB 1.870 40.405 38.487 0.080 0.000 1.126 39 N HN 0.192 nan 8.380 nan 0.000 0.452 40 V N -1.623 118.316 119.914 0.041 0.000 3.007 40 V HA 0.684 4.807 4.120 0.005 0.000 0.311 40 V C -0.436 175.649 176.094 -0.015 0.000 1.120 40 V CA -0.911 61.420 62.300 0.052 0.000 0.980 40 V CB 1.834 33.682 31.823 0.042 0.000 1.033 40 V HN 0.215 nan 8.190 nan 0.000 0.429 41 V N 3.856 123.771 119.914 0.001 0.000 2.495 41 V HA 0.610 4.733 4.120 0.005 0.000 0.298 41 V C -0.220 175.855 176.094 -0.032 0.000 1.031 41 V CA -0.418 61.859 62.300 -0.039 0.000 0.871 41 V CB 1.404 33.212 31.823 -0.025 0.000 0.988 41 V HN 0.817 nan 8.190 nan 0.000 0.432 42 L N 3.463 124.647 121.223 -0.065 0.000 2.341 42 L HA 0.941 5.284 4.340 0.005 0.000 0.267 42 L C -0.011 176.851 176.870 -0.013 0.000 1.009 42 L CA -0.724 54.097 54.840 -0.032 0.000 0.819 42 L CB 2.149 44.181 42.059 -0.044 0.000 1.323 42 L HN 0.727 nan 8.230 nan 0.000 0.425 43 A N 0.370 123.200 122.820 0.016 0.000 2.374 43 A HA 0.595 4.917 4.320 0.005 0.000 0.317 43 A C -0.683 176.932 177.584 0.050 0.000 1.094 43 A CA -0.403 51.652 52.037 0.029 0.000 0.765 43 A CB 0.897 19.909 19.000 0.021 0.000 1.268 43 A HN 0.866 nan 8.150 nan 0.000 0.438 44 D N -0.498 119.940 120.400 0.062 0.000 2.737 44 D HA -0.145 4.498 4.640 0.005 0.000 0.238 44 D C 0.295 176.654 176.300 0.099 0.000 1.157 44 D CA 1.515 55.556 54.000 0.069 0.000 0.694 44 D CB -1.258 39.571 40.800 0.047 0.000 1.021 44 D HN 1.032 nan 8.370 nan 0.000 0.420 45 A N 1.099 124.011 122.820 0.153 0.000 2.269 45 A HA 0.683 5.006 4.320 0.005 0.000 0.319 45 A C 0.494 178.263 177.584 0.308 0.000 1.110 45 A CA -0.502 51.668 52.037 0.222 0.000 0.847 45 A CB 1.318 20.445 19.000 0.212 0.000 1.161 45 A HN 0.257 nan 8.150 nan 0.000 0.497 46 E N 0.950 121.350 120.200 0.333 0.000 2.314 46 E HA 0.534 4.887 4.350 0.005 0.000 0.272 46 E C -1.265 175.555 176.600 0.367 0.000 0.884 46 E CA -0.764 55.808 56.400 0.286 0.000 0.753 46 E CB 1.564 31.345 29.700 0.135 0.000 1.213 46 E HN 0.634 nan 8.360 nan 0.000 0.432 47 M N 3.849 123.630 119.600 0.302 0.000 2.209 47 M HA 0.436 4.919 4.480 0.005 0.000 0.355 47 M C -1.543 174.784 176.300 0.045 0.000 1.171 47 M CA -0.515 54.819 55.300 0.057 0.000 1.069 47 M CB 0.607 33.222 32.600 0.027 0.000 1.622 47 M HN 0.638 nan 8.290 nan 0.000 0.459 48 I N 3.548 124.128 120.570 0.018 0.000 2.646 48 I HA 0.405 4.578 4.170 0.005 0.000 0.299 48 I C -0.896 175.262 176.117 0.067 0.000 1.036 48 I CA -0.738 60.590 61.300 0.047 0.000 1.074 48 I CB 2.251 40.267 38.000 0.027 0.000 1.258 48 I HN 0.566 nan 8.210 nan 0.000 0.430 49 Q N 4.036 123.841 119.800 0.008 0.000 2.269 49 Q HA 0.265 4.608 4.340 0.005 0.000 0.263 49 Q C -0.767 175.154 176.000 -0.132 0.000 0.983 49 Q CA -0.429 55.277 55.803 -0.162 0.000 0.777 49 Q CB 1.200 29.827 28.738 -0.185 0.000 1.273 49 Q HN 0.535 nan 8.270 nan 0.000 0.440 50 D N 3.640 123.947 120.400 -0.156 0.000 2.689 50 D HA -0.183 4.460 4.640 0.005 0.000 0.237 50 D C 0.705 176.970 176.300 -0.059 0.000 1.148 50 D CA 2.428 56.365 54.000 -0.104 0.000 0.656 50 D CB -1.071 39.666 40.800 -0.105 0.000 1.050 50 D HN 1.217 nan 8.370 nan 0.000 0.426 51 G N -0.320 108.454 108.800 -0.044 0.000 2.175 51 G HA2 -0.340 3.623 3.960 0.005 0.000 0.265 51 G HA3 -0.340 3.623 3.960 0.005 0.000 0.265 51 G C 0.078 174.972 174.900 -0.011 0.000 0.979 51 G CA 0.687 45.774 45.100 -0.021 0.000 0.663 51 G HN 0.583 nan 8.290 nan 0.000 0.533 52 E N -0.381 119.812 120.200 -0.012 0.000 2.183 52 E HA 0.510 4.863 4.350 0.005 0.000 0.271 52 E C -0.083 176.527 176.600 0.016 0.000 0.919 52 E CA -1.026 55.374 56.400 0.000 0.000 0.781 52 E CB 2.581 32.278 29.700 -0.004 0.000 1.140 52 E HN 0.053 nan 8.360 nan 0.000 0.402 53 V N 3.255 123.180 119.914 0.017 0.000 2.508 53 V HA -0.026 4.097 4.120 0.005 0.000 0.281 53 V C 1.161 177.268 176.094 0.021 0.000 1.041 53 V CA 0.179 62.493 62.300 0.024 0.000 1.016 53 V CB 0.899 32.731 31.823 0.015 0.000 0.984 53 V HN 0.692 nan 8.190 nan 0.000 0.478 54 V N 1.826 121.761 119.914 0.034 0.000 3.523 54 V HA 0.459 4.582 4.120 0.005 0.000 0.255 54 V C 0.528 176.616 176.094 -0.011 0.000 1.226 54 V CA 0.500 62.820 62.300 0.032 0.000 1.092 54 V CB -0.232 31.642 31.823 0.086 0.000 0.817 54 V HN 0.790 nan 8.190 nan 0.000 0.458 55 K N -0.111 120.264 120.400 -0.041 0.000 2.575 55 K HA 0.670 4.993 4.320 0.005 0.000 0.279 55 K C -1.326 175.093 176.600 -0.302 0.000 0.969 55 K CA -0.726 55.452 56.287 -0.182 0.000 0.868 55 K CB 2.758 35.144 32.500 -0.191 0.000 1.457 55 K HN 0.108 nan 8.250 nan 0.000 0.426 56 R N 1.081 121.275 120.500 -0.510 0.000 2.750 56 R HA 0.527 4.870 4.340 0.005 0.000 0.281 56 R C -1.411 174.481 176.300 -0.680 0.000 0.972 56 R CA -0.919 54.934 56.100 -0.412 0.000 0.912 56 R CB 1.572 31.775 30.300 -0.160 0.000 1.187 56 R HN 0.504 nan 8.270 nan 0.000 0.464 57 Y N -1.309 119.027 120.300 0.060 0.000 2.457 57 Y HA 0.293 4.847 4.550 0.007 0.000 0.343 57 Y C 1.109 177.022 175.900 0.021 0.000 0.994 57 Y CA -0.905 57.217 58.100 0.037 0.000 1.031 57 Y CB 2.079 40.558 38.460 0.031 0.000 1.246 57 Y HN 0.830 nan 8.280 nan 0.000 0.449 58 G N 1.519 110.408 108.800 0.147 0.000 2.402 58 G HA2 -0.074 3.889 3.960 0.005 0.000 0.216 58 G HA3 -0.074 3.889 3.960 0.005 0.000 0.216 58 G C 0.066 175.014 174.900 0.081 0.000 1.162 58 G CA 0.687 45.839 45.100 0.086 0.000 0.777 58 G HN 0.436 nan 8.290 nan 0.000 0.539 59 K N -1.066 119.383 120.400 0.083 0.000 2.542 59 K HA 0.643 4.966 4.320 0.005 0.000 0.259 59 K C -2.185 174.403 176.600 -0.021 0.000 0.932 59 K CA -0.820 55.483 56.287 0.026 0.000 0.820 59 K CB 2.162 34.667 32.500 0.007 0.000 1.345 59 K HN 0.050 nan 8.250 nan 0.000 0.432 60 I N 3.314 123.819 120.570 -0.108 0.000 2.722 60 I HA 0.322 4.495 4.170 0.005 0.000 0.292 60 I C -1.606 174.362 176.117 -0.248 0.000 1.267 60 I CA -0.926 60.225 61.300 -0.249 0.000 1.036 60 I CB 2.093 39.783 38.000 -0.517 0.000 1.281 60 I HN 0.359 nan 8.210 nan 0.000 0.423 61 V N 7.940 127.718 119.914 -0.226 0.000 2.370 61 V HA 0.449 4.572 4.120 0.005 0.000 0.279 61 V C 0.046 176.001 176.094 -0.232 0.000 1.029 61 V CA -0.297 61.898 62.300 -0.175 0.000 0.870 61 V CB 1.284 33.042 31.823 -0.108 0.000 0.984 61 V HN 0.418 nan 8.190 nan 0.000 0.451 62 I N 5.277 125.712 120.570 -0.225 0.000 2.354 62 I HA 0.472 4.645 4.170 0.005 0.000 0.292 62 I C 0.486 176.550 176.117 -0.087 0.000 0.989 62 I CA -0.590 60.577 61.300 -0.221 0.000 1.188 62 I CB 1.408 39.238 38.000 -0.284 0.000 1.342 62 I HN 0.461 nan 8.210 nan 0.000 0.457 63 R N 3.799 124.267 120.500 -0.054 0.000 2.347 63 R HA 0.156 4.499 4.340 0.005 0.000 0.304 63 R C 1.346 177.656 176.300 0.016 0.000 1.072 63 R CA 0.001 56.093 56.100 -0.012 0.000 0.980 63 R CB 0.891 31.182 30.300 -0.015 0.000 0.986 63 R HN 0.935 nan 8.270 nan 0.000 0.448 64 G N 2.182 111.004 108.800 0.037 0.000 2.450 64 G HA2 -0.331 3.631 3.960 0.005 0.000 0.220 64 G HA3 -0.331 3.631 3.960 0.005 0.000 0.220 64 G C 0.998 175.925 174.900 0.045 0.000 1.130 64 G CA 0.872 46.003 45.100 0.052 0.000 0.760 64 G HN 0.692 nan 8.290 nan 0.000 0.557 65 D N 0.546 120.966 120.400 0.033 0.000 2.265 65 D HA -0.086 4.557 4.640 0.005 0.000 0.208 65 D C 1.889 178.208 176.300 0.032 0.000 0.977 65 D CA 0.898 54.913 54.000 0.026 0.000 0.871 65 D CB -0.068 40.738 40.800 0.009 0.000 0.925 65 D HN 0.259 nan 8.370 nan 0.000 0.485 66 N N -0.480 118.243 118.700 0.039 0.000 2.280 66 N HA 0.030 4.773 4.740 0.005 0.000 0.192 66 N C -0.533 175.017 175.510 0.066 0.000 1.109 66 N CA 0.008 53.089 53.050 0.052 0.000 0.855 66 N CB 1.221 39.744 38.487 0.060 0.000 0.974 66 N HN 0.064 nan 8.380 nan 0.000 0.482 67 V N 2.242 122.193 119.914 0.062 0.000 2.461 67 V HA 0.062 4.185 4.120 0.005 0.000 0.275 67 V C 1.371 177.497 176.094 0.052 0.000 1.047 67 V CA -0.272 62.069 62.300 0.067 0.000 0.955 67 V CB 1.754 33.614 31.823 0.062 0.000 0.988 67 V HN 0.052 nan 8.190 nan 0.000 0.471 68 L N 5.419 126.674 121.223 0.053 0.000 2.145 68 L HA 0.580 4.923 4.340 0.005 0.000 0.201 68 L C 0.778 177.668 176.870 0.033 0.000 1.075 68 L CA 1.858 56.721 54.840 0.040 0.000 0.773 68 L CB -0.047 42.035 42.059 0.038 0.000 0.936 68 L HN 0.778 nan 8.230 nan 0.000 0.451 69 A N -1.285 121.557 122.820 0.037 0.000 2.599 69 A HA 0.663 4.986 4.320 0.005 0.000 0.290 69 A C -1.491 176.112 177.584 0.032 0.000 1.101 69 A CA -0.487 51.566 52.037 0.027 0.000 0.674 69 A CB 0.859 19.871 19.000 0.020 0.000 1.277 69 A HN 0.031 nan 8.150 nan 0.000 0.419 70 I N 0.879 121.460 120.570 0.019 0.000 2.534 70 I HA 0.514 4.687 4.170 0.005 0.000 0.288 70 I C -0.264 175.857 176.117 0.007 0.000 1.077 70 I CA -0.438 60.873 61.300 0.017 0.000 1.051 70 I CB 2.222 40.223 38.000 0.002 0.000 1.234 70 I HN 0.518 nan 8.210 nan 0.000 0.425 71 S N 7.881 123.589 115.700 0.013 0.000 2.605 71 S HA 0.591 5.064 4.470 0.005 0.000 0.308 71 S C -2.687 171.917 174.600 0.006 0.000 1.113 71 S CA -1.516 56.688 58.200 0.006 0.000 1.049 71 S CB 1.568 64.775 63.200 0.010 0.000 1.001 71 S HN 0.321 nan 8.310 nan 0.000 0.480 72 P HA 0.249 nan 4.420 nan 0.000 0.280 72 P C -0.200 177.101 177.300 0.002 0.000 1.244 72 P CA -0.154 62.944 63.100 -0.004 0.000 0.784 72 P CB 1.018 32.709 31.700 -0.014 0.000 0.913 73 T N 0.000 114.558 114.554 0.007 0.000 0.000 73 T HA 0.000 4.353 4.350 0.005 0.000 0.000 73 T CA 0.000 62.105 62.100 0.008 0.000 0.000 73 T CB 0.000 68.876 68.868 0.014 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000