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_1 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 0.000 176.598 176.600 -0.003 0.000 0.000 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 3 E CB 0.000 29.700 29.700 -0.001 0.000 0.000 4 R N 2.179 122.678 120.500 -0.003 0.000 2.641 4 R HA 0.149 4.490 4.340 0.000 0.000 0.269 4 R C -1.693 174.600 176.300 -0.011 0.000 1.074 4 R CA -1.460 54.638 56.100 -0.005 0.000 1.133 4 R CB 0.092 30.390 30.300 -0.003 0.000 1.029 4 R HN 0.143 nan 8.270 nan 0.000 0.488 5 P HA -0.265 nan 4.420 nan 0.000 0.219 5 P C 1.172 178.443 177.300 -0.048 0.000 1.158 5 P CA 1.287 64.372 63.100 -0.025 0.000 0.895 5 P CB 0.121 31.813 31.700 -0.014 0.000 0.792 6 L N -0.612 120.589 121.223 -0.035 0.000 2.141 6 L HA -0.156 4.184 4.340 0.000 0.000 0.209 6 L C 1.793 178.636 176.870 -0.046 0.000 1.094 6 L CA 2.005 56.815 54.840 -0.051 0.000 0.763 6 L CB -1.446 40.623 42.059 0.017 0.000 0.908 6 L HN 0.079 nan 8.230 nan 0.000 0.437 7 D N -0.474 119.919 120.400 -0.011 0.000 2.097 7 D HA -0.141 4.499 4.640 0.000 0.000 0.195 7 D C 2.286 178.596 176.300 0.017 0.000 0.989 7 D CA 1.054 55.067 54.000 0.022 0.000 0.827 7 D CB 0.074 40.882 40.800 0.014 0.000 0.966 7 D HN 0.143 nan 8.370 nan 0.000 0.456 8 V N 1.944 121.844 119.914 -0.024 0.000 2.332 8 V HA -0.227 3.893 4.120 0.000 0.000 0.248 8 V C 2.518 178.559 176.094 -0.088 0.000 1.055 8 V CA 1.021 63.296 62.300 -0.041 0.000 1.038 8 V CB -0.289 31.509 31.823 -0.041 0.000 0.651 8 V HN 0.172 nan 8.190 nan 0.000 0.450 9 I N 0.112 120.583 120.570 -0.165 0.000 2.179 9 I HA -0.237 3.933 4.170 0.000 0.000 0.242 9 I C 2.449 178.351 176.117 -0.357 0.000 1.088 9 I CA 2.208 63.314 61.300 -0.323 0.000 1.357 9 I CB -1.558 36.105 38.000 -0.561 0.000 1.051 9 I HN 0.449 nan 8.210 nan 0.000 0.409 10 H N 1.658 120.517 119.070 -0.352 0.000 2.352 10 H HA -0.143 4.413 4.556 0.000 0.000 0.299 10 H C 2.186 177.504 175.328 -0.017 0.000 1.097 10 H CA 1.907 57.900 56.048 -0.092 0.000 1.311 10 H CB -0.050 29.744 29.762 0.053 0.000 1.377 10 H HN 0.117 nan 8.280 nan 0.000 0.504 11 R N -0.514 119.931 120.500 -0.090 0.000 2.316 11 R HA 0.094 4.434 4.340 0.000 0.000 0.202 11 R C 1.614 177.849 176.300 -0.108 0.000 1.029 11 R CA 0.866 56.901 56.100 -0.108 0.000 1.018 11 R CB 0.345 30.636 30.300 -0.015 0.000 0.888 11 R HN 0.173 nan 8.270 nan 0.000 0.471 12 S N 0.107 115.739 115.700 -0.114 0.000 2.556 12 S HA 0.197 4.667 4.470 0.000 0.000 0.216 12 S C 0.350 174.909 174.600 -0.069 0.000 0.970 12 S CA -0.264 57.888 58.200 -0.080 0.000 0.912 12 S CB 0.188 63.343 63.200 -0.075 0.000 0.790 12 S HN 0.172 nan 8.310 nan 0.000 0.504 13 L N 2.587 123.754 121.223 -0.092 0.000 2.525 13 L HA 0.021 4.361 4.340 0.000 0.000 0.278 13 L C 0.565 177.410 176.870 -0.041 0.000 1.218 13 L CA 0.185 54.996 54.840 -0.049 0.000 0.878 13 L CB 0.067 42.085 42.059 -0.069 0.000 1.127 13 L HN 0.149 nan 8.230 nan 0.000 0.492 14 D N 0.278 120.668 120.400 -0.016 0.000 2.946 14 D HA -0.173 4.468 4.640 0.000 0.000 0.202 14 D C 0.024 176.318 176.300 -0.011 0.000 1.068 14 D CA 1.366 55.359 54.000 -0.012 0.000 1.011 14 D CB -0.498 40.291 40.800 -0.017 0.000 1.105 14 D HN 0.536 nan 8.370 nan 0.000 0.425 15 K N 0.496 120.888 120.400 -0.015 0.000 2.166 15 K HA 0.279 4.599 4.320 0.000 0.000 0.245 15 K C -0.136 176.462 176.600 -0.002 0.000 0.967 15 K CA -0.804 55.476 56.287 -0.011 0.000 0.863 15 K CB 1.615 34.104 32.500 -0.019 0.000 1.107 15 K HN -0.020 nan 8.250 nan 0.000 0.436 16 D N 2.014 122.416 120.400 0.004 0.000 2.390 16 D HA 0.160 4.800 4.640 0.000 0.000 0.249 16 D C -0.765 175.542 176.300 0.012 0.000 1.144 16 D CA -0.127 53.880 54.000 0.013 0.000 0.880 16 D CB 1.003 41.813 40.800 0.017 0.000 1.182 16 D HN 0.280 nan 8.370 nan 0.000 0.451 17 V N 1.471 121.398 119.914 0.021 0.000 3.040 17 V HA 0.658 4.778 4.120 0.000 0.000 0.312 17 V C -1.181 174.940 176.094 0.044 0.000 1.115 17 V CA -1.117 61.196 62.300 0.022 0.000 0.998 17 V CB 1.806 33.635 31.823 0.011 0.000 1.042 17 V HN 0.434 nan 8.190 nan 0.000 0.433 18 L N 3.282 124.531 121.223 0.044 0.000 2.313 18 L HA 0.826 5.166 4.340 0.000 0.000 0.283 18 L C -0.784 176.129 176.870 0.071 0.000 1.013 18 L CA -0.236 54.641 54.840 0.062 0.000 0.816 18 L CB 1.672 43.756 42.059 0.042 0.000 1.236 18 L HN 0.642 nan 8.230 nan 0.000 0.419 19 V N 6.981 126.964 119.914 0.116 0.000 2.350 19 V HA 0.431 4.552 4.120 0.000 0.000 0.285 19 V C 0.227 176.401 176.094 0.133 0.000 1.014 19 V CA -0.416 61.961 62.300 0.127 0.000 0.831 19 V CB 1.173 33.101 31.823 0.175 0.000 1.000 19 V HN 0.638 nan 8.190 nan 0.000 0.433 20 I N 6.090 126.713 120.570 0.087 0.000 2.395 20 I HA 0.387 4.557 4.170 0.000 0.000 0.289 20 I C -0.151 176.014 176.117 0.081 0.000 1.023 20 I CA -0.090 61.252 61.300 0.070 0.000 1.350 20 I CB 1.043 39.069 38.000 0.045 0.000 1.409 20 I HN 0.375 nan 8.210 nan 0.000 0.507 21 L N 6.024 127.299 121.223 0.086 0.000 2.332 21 L HA 0.415 4.755 4.340 0.000 0.000 0.269 21 L C 0.786 177.703 176.870 0.077 0.000 1.016 21 L CA -0.972 53.920 54.840 0.087 0.000 0.809 21 L CB 1.223 43.339 42.059 0.094 0.000 1.280 21 L HN 0.556 nan 8.230 nan 0.000 0.447 22 K N 0.276 120.713 120.400 0.062 0.000 2.630 22 K HA 0.079 4.399 4.320 0.000 0.000 0.204 22 K C 0.071 176.714 176.600 0.072 0.000 1.024 22 K CA 0.409 56.729 56.287 0.054 0.000 1.157 22 K CB -0.219 32.302 32.500 0.036 0.000 0.899 22 K HN 0.427 nan 8.250 nan 0.000 0.501 23 K N 0.012 120.487 120.400 0.126 0.000 2.536 23 K HA 0.156 4.476 4.320 0.000 0.000 0.203 23 K C 0.583 177.374 176.600 0.318 0.000 1.063 23 K CA 0.137 56.548 56.287 0.206 0.000 1.063 23 K CB 1.320 33.919 32.500 0.165 0.000 0.843 23 K HN 0.309 nan 8.250 nan 0.000 0.521 24 G N 1.186 110.079 108.800 0.154 0.000 2.179 24 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 24 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 24 G C -0.039 174.798 174.900 -0.105 0.000 0.977 24 G CA -0.040 45.066 45.100 0.010 0.000 0.641 24 G HN 0.192 nan 8.290 nan 0.000 0.533 25 F N 1.432 121.339 119.950 -0.072 0.000 2.380 25 F HA 0.663 5.190 4.527 0.000 0.000 0.321 25 F C 0.815 176.535 175.800 -0.133 0.000 1.103 25 F CA -0.100 57.824 58.000 -0.127 0.000 1.067 25 F CB 1.222 40.116 39.000 -0.177 0.000 1.265 25 F HN 0.437 nan 8.300 nan 0.000 0.517 26 E N -0.072 120.113 120.200 -0.026 0.000 2.407 26 E HA 0.518 4.868 4.350 0.000 0.000 0.279 26 E C -2.092 174.432 176.600 -0.128 0.000 1.012 26 E CA -0.851 55.528 56.400 -0.035 0.000 0.800 26 E CB 2.037 31.737 29.700 -0.000 0.000 1.276 26 E HN 0.370 nan 8.360 nan 0.000 0.452 27 F N 0.440 120.438 119.950 0.080 0.000 2.532 27 F HA 0.590 5.117 4.527 0.000 0.000 0.321 27 F C 0.045 175.877 175.800 0.054 0.000 1.089 27 F CA -0.896 57.148 58.000 0.073 0.000 0.926 27 F CB 2.508 41.534 39.000 0.044 0.000 1.168 27 F HN 0.352 nan 8.300 nan 0.000 0.459 28 R N 1.964 122.638 120.500 0.291 0.000 2.575 28 R HA 0.789 5.129 4.340 0.000 0.000 0.293 28 R C -0.901 175.487 176.300 0.147 0.000 0.983 28 R CA -0.464 55.735 56.100 0.165 0.000 0.887 28 R CB 1.902 32.269 30.300 0.111 0.000 1.184 28 R HN 0.884 nan 8.270 nan 0.000 0.445 29 G N 2.197 111.053 108.800 0.095 0.000 2.428 29 G HA2 0.185 4.145 3.960 0.000 0.000 0.304 29 G HA3 0.185 4.145 3.960 0.000 0.000 0.304 29 G C -1.815 173.110 174.900 0.040 0.000 1.303 29 G CA -0.997 44.145 45.100 0.069 0.000 0.825 29 G HN 0.506 nan 8.290 nan 0.000 0.484 30 R N -0.030 120.487 120.500 0.028 0.000 2.221 30 R HA 0.491 4.831 4.340 0.000 0.000 0.327 30 R C -0.460 175.846 176.300 0.011 0.000 1.033 30 R CA -0.662 55.449 56.100 0.017 0.000 0.887 30 R CB 0.815 31.124 30.300 0.015 0.000 1.057 30 R HN 0.435 nan 8.270 nan 0.000 0.455 31 L N 7.590 128.818 121.223 0.010 0.000 2.433 31 L HA 0.150 4.490 4.340 0.000 0.000 0.275 31 L C 0.551 177.437 176.870 0.026 0.000 1.128 31 L CA 0.612 55.461 54.840 0.016 0.000 0.875 31 L CB 0.645 42.709 42.059 0.009 0.000 1.171 31 L HN 0.781 nan 8.230 nan 0.000 0.463 32 I N 1.805 122.394 120.570 0.031 0.000 4.082 32 I HA 0.638 4.808 4.170 0.000 0.000 0.337 32 I C 0.641 176.787 176.117 0.048 0.000 1.352 32 I CA 0.045 61.363 61.300 0.030 0.000 1.097 32 I CB 0.037 38.044 38.000 0.011 0.000 1.048 32 I HN 0.617 nan 8.210 nan 0.000 0.393 33 G N 1.007 109.863 108.800 0.092 0.000 2.466 33 G HA2 0.540 4.500 3.960 0.000 0.000 0.291 33 G HA3 0.540 4.500 3.960 0.000 0.000 0.291 33 G C -1.825 173.197 174.900 0.203 0.000 1.460 33 G CA -0.365 44.790 45.100 0.091 0.000 0.791 33 G HN 0.372 nan 8.290 nan 0.000 0.505 34 Y N -1.233 119.068 120.300 0.001 0.000 2.814 34 Y HA 0.750 5.300 4.550 0.000 0.000 0.348 34 Y C -1.593 174.307 175.900 0.000 0.000 1.245 34 Y CA -0.932 57.170 58.100 0.003 0.000 1.086 34 Y CB 1.019 39.485 38.460 0.010 0.000 1.373 34 Y HN 0.885 nan 8.280 nan 0.000 0.451 35 D N 0.044 120.493 120.400 0.082 0.000 2.592 35 D HA 0.264 4.904 4.640 0.000 0.000 0.263 35 D C 0.201 176.539 176.300 0.063 0.000 1.132 35 D CA -0.748 53.219 54.000 -0.053 0.000 0.996 35 D CB 1.377 42.144 40.800 -0.056 0.000 1.442 35 D HN 0.893 nan 8.370 nan 0.000 0.486 36 I N -0.107 120.398 120.570 -0.109 0.000 2.657 36 I HA -0.253 3.917 4.170 0.000 0.000 0.261 36 I C 0.749 176.802 176.117 -0.106 0.000 1.212 36 I CA 1.113 62.347 61.300 -0.111 0.000 1.453 36 I CB -0.018 37.855 38.000 -0.212 0.000 1.092 36 I HN 0.333 nan 8.210 nan 0.000 0.452 37 H N 0.562 119.671 119.070 0.064 0.000 2.551 37 H HA 0.134 4.690 4.556 0.000 0.000 0.266 37 H C 0.870 176.230 175.328 0.054 0.000 0.977 37 H CA 0.348 56.424 56.048 0.046 0.000 1.163 37 H CB 0.322 30.102 29.762 0.029 0.000 1.381 37 H HN 0.276 nan 8.280 nan 0.000 0.581 38 L N 0.236 121.561 121.223 0.169 0.000 4.406 38 L HA -0.223 4.117 4.340 0.000 0.000 0.406 38 L C -0.207 176.734 176.870 0.119 0.000 1.133 38 L CA 0.219 55.137 54.840 0.129 0.000 0.974 38 L CB -1.921 40.189 42.059 0.085 0.000 2.152 38 L HN 0.266 nan 8.230 nan 0.000 0.736 39 N N 0.380 119.164 118.700 0.139 0.000 2.530 39 N HA 0.684 5.424 4.740 0.000 0.000 0.273 39 N C 0.147 175.717 175.510 0.100 0.000 1.173 39 N CA 0.349 53.455 53.050 0.092 0.000 0.967 39 N CB 1.788 40.328 38.487 0.088 0.000 1.109 39 N HN 0.202 nan 8.380 nan 0.000 0.453 40 V N -1.304 118.642 119.914 0.054 0.000 3.040 40 V HA 0.693 4.813 4.120 0.000 0.000 0.312 40 V C -0.346 175.745 176.094 -0.004 0.000 1.115 40 V CA -0.900 61.437 62.300 0.062 0.000 0.998 40 V CB 1.888 33.740 31.823 0.048 0.000 1.042 40 V HN 0.212 nan 8.190 nan 0.000 0.433 41 V N 3.493 123.412 119.914 0.007 0.000 2.448 41 V HA 0.579 4.699 4.120 0.000 0.000 0.295 41 V C -0.258 175.813 176.094 -0.038 0.000 1.025 41 V CA -0.382 61.897 62.300 -0.036 0.000 0.859 41 V CB 1.316 33.128 31.823 -0.018 0.000 0.988 41 V HN 0.798 nan 8.190 nan 0.000 0.431 42 L N 3.710 124.884 121.223 -0.082 0.000 2.342 42 L HA 0.924 5.265 4.340 0.000 0.000 0.271 42 L C 0.095 176.943 176.870 -0.037 0.000 1.008 42 L CA -0.693 54.112 54.840 -0.059 0.000 0.818 42 L CB 2.081 44.084 42.059 -0.093 0.000 1.296 42 L HN 0.722 nan 8.230 nan 0.000 0.427 43 A N 0.699 123.517 122.820 -0.004 0.000 2.350 43 A HA 0.594 4.914 4.320 0.000 0.000 0.324 43 A C -0.670 176.935 177.584 0.034 0.000 1.118 43 A CA -0.419 51.626 52.037 0.014 0.000 0.783 43 A CB 0.798 19.805 19.000 0.012 0.000 1.236 43 A HN 0.847 nan 8.150 nan 0.000 0.457 44 D N -0.450 119.980 120.400 0.050 0.000 2.803 44 D HA -0.127 4.513 4.640 0.000 0.000 0.233 44 D C 0.200 176.552 176.300 0.087 0.000 1.182 44 D CA 1.643 55.681 54.000 0.063 0.000 0.726 44 D CB -1.223 39.603 40.800 0.044 0.000 0.987 44 D HN 1.032 nan 8.370 nan 0.000 0.412 45 A N 0.862 123.760 122.820 0.129 0.000 2.311 45 A HA 0.681 5.001 4.320 0.000 0.000 0.334 45 A C 0.260 178.018 177.584 0.290 0.000 1.139 45 A CA -0.616 51.529 52.037 0.180 0.000 0.830 45 A CB 1.441 20.513 19.000 0.120 0.000 1.234 45 A HN 0.128 nan 8.150 nan 0.000 0.483 46 E N 1.008 121.393 120.200 0.309 0.000 2.222 46 E HA 0.429 4.779 4.350 0.000 0.000 0.267 46 E C -0.990 175.849 176.600 0.398 0.000 0.884 46 E CA -0.536 56.044 56.400 0.301 0.000 0.764 46 E CB 2.263 32.058 29.700 0.159 0.000 1.169 46 E HN 0.695 nan 8.360 nan 0.000 0.413 47 M N 4.130 123.947 119.600 0.361 0.000 2.209 47 M HA 0.417 4.897 4.480 0.000 0.000 0.355 47 M C -1.467 174.851 176.300 0.030 0.000 1.171 47 M CA -0.306 55.047 55.300 0.089 0.000 1.069 47 M CB 0.520 33.218 32.600 0.165 0.000 1.622 47 M HN 0.555 nan 8.290 nan 0.000 0.459 48 I N 4.018 124.549 120.570 -0.065 0.000 2.530 48 I HA 0.381 4.551 4.170 0.000 0.000 0.297 48 I C -0.727 175.242 176.117 -0.247 0.000 1.011 48 I CA -0.679 60.565 61.300 -0.092 0.000 1.107 48 I CB 2.182 40.142 38.000 -0.066 0.000 1.285 48 I HN 0.661 nan 8.210 nan 0.000 0.436 49 Q N 5.143 124.738 119.800 -0.343 0.000 2.290 49 Q HA 0.232 4.572 4.340 0.000 0.000 0.269 49 Q C -1.313 174.452 176.000 -0.392 0.000 1.016 49 Q CA -0.470 54.924 55.803 -0.682 0.000 0.754 49 Q CB 1.251 29.476 28.738 -0.856 0.000 1.247 49 Q HN 0.657 nan 8.270 nan 0.000 0.451 50 D N 3.468 123.660 120.400 -0.346 0.000 2.772 50 D HA -0.202 4.438 4.640 0.000 0.000 0.233 50 D C 0.640 176.857 176.300 -0.138 0.000 1.143 50 D CA 1.903 55.782 54.000 -0.202 0.000 0.700 50 D CB -1.373 39.321 40.800 -0.177 0.000 1.076 50 D HN 1.116 nan 8.370 nan 0.000 0.430 51 G N -0.764 107.959 108.800 -0.129 0.000 2.143 51 G HA2 -0.319 3.641 3.960 0.000 0.000 0.249 51 G HA3 -0.319 3.641 3.960 0.000 0.000 0.249 51 G C 0.005 174.862 174.900 -0.070 0.000 0.981 51 G CA 0.476 45.527 45.100 -0.082 0.000 0.665 51 G HN 0.507 nan 8.290 nan 0.000 0.528 52 E N -0.760 119.386 120.200 -0.089 0.000 2.266 52 E HA 0.501 4.851 4.350 0.000 0.000 0.268 52 E C -0.199 176.369 176.600 -0.053 0.000 0.879 52 E CA -1.039 55.324 56.400 -0.062 0.000 0.762 52 E CB 2.671 32.334 29.700 -0.061 0.000 1.199 52 E HN 0.069 nan 8.360 nan 0.000 0.422 53 V N 3.261 123.162 119.914 -0.023 0.000 2.446 53 V HA -0.025 4.096 4.120 0.000 0.000 0.276 53 V C 1.186 177.282 176.094 0.004 0.000 1.030 53 V CA 0.205 62.506 62.300 0.001 0.000 1.033 53 V CB 0.597 32.428 31.823 0.013 0.000 0.993 53 V HN 0.658 nan 8.190 nan 0.000 0.477 54 V N 1.888 121.816 119.914 0.024 0.000 3.565 54 V HA 0.440 4.560 4.120 0.000 0.000 0.260 54 V C 0.502 176.618 176.094 0.036 0.000 1.231 54 V CA 0.627 62.951 62.300 0.040 0.000 1.100 54 V CB -0.270 31.607 31.823 0.089 0.000 0.807 54 V HN 0.795 nan 8.190 nan 0.000 0.454 55 K N -0.063 120.359 120.400 0.036 0.000 2.685 55 K HA 0.561 4.881 4.320 0.000 0.000 0.290 55 K C -1.552 175.001 176.600 -0.080 0.000 1.018 55 K CA -0.770 55.479 56.287 -0.064 0.000 0.860 55 K CB 2.100 34.539 32.500 -0.100 0.000 1.498 55 K HN 0.257 nan 8.250 nan 0.000 0.390 56 R N 1.337 121.668 120.500 -0.283 0.000 2.795 56 R HA 0.484 4.824 4.340 0.000 0.000 0.275 56 R C -1.506 174.552 176.300 -0.404 0.000 0.981 56 R CA -0.944 55.065 56.100 -0.151 0.000 0.917 56 R CB 1.619 31.892 30.300 -0.044 0.000 1.202 56 R HN 0.442 nan 8.270 nan 0.000 0.469 57 Y N -1.362 118.983 120.300 0.075 0.000 2.457 57 Y HA 0.300 4.850 4.550 0.000 0.000 0.343 57 Y C 1.144 177.055 175.900 0.020 0.000 0.994 57 Y CA -0.844 57.281 58.100 0.042 0.000 1.031 57 Y CB 2.082 40.559 38.460 0.029 0.000 1.246 57 Y HN 0.858 nan 8.280 nan 0.000 0.449 58 G N 1.478 110.366 108.800 0.147 0.000 2.418 58 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 58 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 58 G C 0.109 175.051 174.900 0.071 0.000 1.158 58 G CA 0.740 45.891 45.100 0.084 0.000 0.771 58 G HN 0.428 nan 8.290 nan 0.000 0.545 59 K N -1.100 119.344 120.400 0.072 0.000 2.542 59 K HA 0.630 4.950 4.320 0.000 0.000 0.259 59 K C -2.226 174.358 176.600 -0.026 0.000 0.932 59 K CA -0.821 55.476 56.287 0.016 0.000 0.820 59 K CB 2.105 34.609 32.500 0.005 0.000 1.345 59 K HN 0.055 nan 8.250 nan 0.000 0.432 60 I N 3.110 123.611 120.570 -0.114 0.000 2.743 60 I HA 0.315 4.485 4.170 0.000 0.000 0.292 60 I C -1.679 174.298 176.117 -0.233 0.000 1.343 60 I CA -0.895 60.266 61.300 -0.232 0.000 1.038 60 I CB 2.147 39.858 38.000 -0.482 0.000 1.311 60 I HN 0.358 nan 8.210 nan 0.000 0.426 61 V N 7.813 127.608 119.914 -0.199 0.000 2.370 61 V HA 0.463 4.583 4.120 0.000 0.000 0.279 61 V C 0.018 176.004 176.094 -0.181 0.000 1.029 61 V CA -0.333 61.877 62.300 -0.149 0.000 0.870 61 V CB 1.303 33.075 31.823 -0.086 0.000 0.984 61 V HN 0.409 nan 8.190 nan 0.000 0.451 62 I N 5.166 125.633 120.570 -0.173 0.000 2.354 62 I HA 0.470 4.640 4.170 0.000 0.000 0.292 62 I C 0.530 176.619 176.117 -0.047 0.000 0.989 62 I CA -0.593 60.621 61.300 -0.143 0.000 1.188 62 I CB 1.321 39.217 38.000 -0.174 0.000 1.342 62 I HN 0.459 nan 8.210 nan 0.000 0.457 63 R N 3.843 124.328 120.500 -0.024 0.000 2.401 63 R HA 0.131 4.471 4.340 0.000 0.000 0.299 63 R C 1.359 177.672 176.300 0.021 0.000 1.064 63 R CA 0.039 56.139 56.100 -0.000 0.000 1.000 63 R CB 0.836 31.130 30.300 -0.009 0.000 0.973 63 R HN 0.940 nan 8.270 nan 0.000 0.438 64 G N 2.268 111.091 108.800 0.039 0.000 2.475 64 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 64 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 64 G C 0.994 175.917 174.900 0.038 0.000 1.125 64 G CA 0.919 46.049 45.100 0.051 0.000 0.755 64 G HN 0.694 nan 8.290 nan 0.000 0.565 65 D N 0.566 120.979 120.400 0.021 0.000 2.265 65 D HA -0.085 4.555 4.640 0.000 0.000 0.208 65 D C 1.957 178.268 176.300 0.018 0.000 0.977 65 D CA 0.937 54.944 54.000 0.012 0.000 0.871 65 D CB -0.078 40.718 40.800 -0.006 0.000 0.925 65 D HN 0.295 nan 8.370 nan 0.000 0.485 66 N N -0.445 118.270 118.700 0.026 0.000 2.280 66 N HA 0.018 4.758 4.740 0.000 0.000 0.192 66 N C -0.397 175.143 175.510 0.049 0.000 1.109 66 N CA 0.018 53.088 53.050 0.032 0.000 0.855 66 N CB 1.212 39.720 38.487 0.035 0.000 0.974 66 N HN 0.074 nan 8.380 nan 0.000 0.482 67 V N 1.899 121.844 119.914 0.052 0.000 2.546 67 V HA 0.165 4.285 4.120 0.000 0.000 0.284 67 V C 1.586 177.708 176.094 0.046 0.000 1.050 67 V CA -0.198 62.138 62.300 0.060 0.000 0.981 67 V CB 1.896 33.755 31.823 0.060 0.000 0.990 67 V HN 0.066 nan 8.190 nan 0.000 0.474 68 L N 3.324 124.575 121.223 0.047 0.000 2.200 68 L HA 0.485 4.825 4.340 0.000 0.000 0.200 68 L C 0.872 177.761 176.870 0.032 0.000 1.072 68 L CA 1.078 55.939 54.840 0.036 0.000 0.787 68 L CB 0.080 42.160 42.059 0.036 0.000 0.957 68 L HN 0.783 nan 8.230 nan 0.000 0.459 69 A N -0.403 122.438 122.820 0.036 0.000 2.599 69 A HA 0.738 5.058 4.320 0.000 0.000 0.290 69 A C -1.555 176.047 177.584 0.031 0.000 1.101 69 A CA -0.419 51.634 52.037 0.027 0.000 0.674 69 A CB 1.469 20.481 19.000 0.021 0.000 1.277 69 A HN 0.013 nan 8.150 nan 0.000 0.419 70 I N 0.802 121.383 120.570 0.018 0.000 2.534 70 I HA 0.522 4.692 4.170 0.000 0.000 0.288 70 I C -0.277 175.843 176.117 0.004 0.000 1.077 70 I CA -0.465 60.844 61.300 0.015 0.000 1.051 70 I CB 2.243 40.243 38.000 0.000 0.000 1.234 70 I HN 0.524 nan 8.210 nan 0.000 0.425 71 S N 7.069 122.775 115.700 0.009 0.000 2.561 71 S HA 0.627 5.097 4.470 0.000 0.000 0.303 71 S C -2.728 171.873 174.600 0.000 0.000 1.110 71 S CA -1.497 56.705 58.200 0.003 0.000 1.034 71 S CB 1.602 64.807 63.200 0.007 0.000 1.010 71 S HN 0.207 nan 8.310 nan 0.000 0.482 72 P HA 0.309 nan 4.420 nan 0.000 0.271 72 P C -0.084 177.214 177.300 -0.003 0.000 1.216 72 P CA 0.573 63.666 63.100 -0.011 0.000 0.771 72 P CB 0.510 32.198 31.700 -0.019 0.000 0.864 73 T N 0.000 114.554 114.554 0.001 0.000 0.000 73 T HA 0.000 4.350 4.350 0.000 0.000 0.000 73 T CA 0.000 62.102 62.100 0.004 0.000 0.000 73 T CB 0.000 68.868 68.868 0.001 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000