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_A 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 0.000 176.595 176.600 -0.009 0.000 0.000 3 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 4 R N 1.748 122.242 120.500 -0.010 0.000 2.679 4 R HA 0.333 4.676 4.340 0.004 0.000 0.269 4 R C -1.876 174.413 176.300 -0.019 0.000 1.076 4 R CA -0.949 55.145 56.100 -0.011 0.000 1.160 4 R CB 0.062 30.356 30.300 -0.010 0.000 1.054 4 R HN -0.255 nan 8.270 nan 0.000 0.507 5 P HA -0.242 nan 4.420 nan 0.000 0.217 5 P C 1.292 178.561 177.300 -0.052 0.000 1.162 5 P CA 1.300 64.383 63.100 -0.029 0.000 0.901 5 P CB 0.025 31.715 31.700 -0.017 0.000 0.793 6 L N -0.692 120.505 121.223 -0.043 0.000 2.141 6 L HA -0.148 4.194 4.340 0.004 0.000 0.209 6 L C 1.792 178.621 176.870 -0.068 0.000 1.094 6 L CA 1.955 56.757 54.840 -0.065 0.000 0.763 6 L CB -1.620 40.439 42.059 -0.001 0.000 0.908 6 L HN 0.089 nan 8.230 nan 0.000 0.437 7 D N -0.284 120.098 120.400 -0.029 0.000 2.097 7 D HA -0.135 4.508 4.640 0.004 0.000 0.195 7 D C 2.370 178.669 176.300 -0.003 0.000 0.989 7 D CA 0.920 54.922 54.000 0.003 0.000 0.827 7 D CB -0.039 40.761 40.800 0.000 0.000 0.966 7 D HN 0.124 nan 8.370 nan 0.000 0.456 8 V N 1.865 121.755 119.914 -0.040 0.000 2.287 8 V HA -0.224 3.898 4.120 0.004 0.000 0.248 8 V C 2.521 178.552 176.094 -0.104 0.000 1.053 8 V CA 1.042 63.310 62.300 -0.054 0.000 1.027 8 V CB -0.281 31.512 31.823 -0.050 0.000 0.646 8 V HN 0.162 nan 8.190 nan 0.000 0.447 9 I N 0.016 120.478 120.570 -0.180 0.000 2.208 9 I HA -0.256 3.917 4.170 0.004 0.000 0.245 9 I C 2.414 178.286 176.117 -0.408 0.000 1.097 9 I CA 2.195 63.301 61.300 -0.324 0.000 1.363 9 I CB -1.497 36.210 38.000 -0.487 0.000 1.051 9 I HN 0.470 nan 8.210 nan 0.000 0.413 10 H N 1.637 120.445 119.070 -0.437 0.000 2.387 10 H HA -0.082 4.476 4.556 0.003 0.000 0.299 10 H C 2.274 177.565 175.328 -0.062 0.000 1.090 10 H CA 1.715 57.639 56.048 -0.205 0.000 1.332 10 H CB 0.042 29.790 29.762 -0.023 0.000 1.386 10 H HN 0.186 nan 8.280 nan 0.000 0.516 11 R N -0.499 119.950 120.500 -0.085 0.000 2.237 11 R HA 0.031 4.374 4.340 0.004 0.000 0.219 11 R C 1.453 177.687 176.300 -0.109 0.000 1.080 11 R CA 1.046 57.096 56.100 -0.083 0.000 0.995 11 R CB 0.240 30.529 30.300 -0.018 0.000 0.875 11 R HN 0.185 nan 8.270 nan 0.000 0.462 12 S N 0.605 116.231 115.700 -0.124 0.000 2.605 12 S HA 0.172 4.645 4.470 0.004 0.000 0.217 12 S C 0.517 175.066 174.600 -0.085 0.000 0.958 12 S CA -0.231 57.914 58.200 -0.092 0.000 0.919 12 S CB 0.123 63.273 63.200 -0.083 0.000 0.780 12 S HN 0.157 nan 8.310 nan 0.000 0.507 13 L N 2.533 123.687 121.223 -0.115 0.000 2.514 13 L HA 0.016 4.359 4.340 0.004 0.000 0.280 13 L C 0.458 177.298 176.870 -0.050 0.000 1.223 13 L CA 0.263 55.063 54.840 -0.067 0.000 0.864 13 L CB 0.123 42.127 42.059 -0.093 0.000 1.118 13 L HN 0.247 nan 8.230 nan 0.000 0.494 14 D N 0.687 121.072 120.400 -0.025 0.000 3.059 14 D HA -0.176 4.466 4.640 0.004 0.000 0.220 14 D C -0.079 176.210 176.300 -0.018 0.000 1.169 14 D CA 1.233 55.222 54.000 -0.018 0.000 0.902 14 D CB -0.652 40.135 40.800 -0.020 0.000 1.116 14 D HN 0.553 nan 8.370 nan 0.000 0.417 15 K N 0.325 120.712 120.400 -0.022 0.000 2.328 15 K HA 0.383 4.705 4.320 0.004 0.000 0.246 15 K C -0.510 176.083 176.600 -0.013 0.000 0.955 15 K CA -0.844 55.432 56.287 -0.019 0.000 0.817 15 K CB 1.850 34.334 32.500 -0.026 0.000 1.208 15 K HN -0.144 nan 8.250 nan 0.000 0.432 16 D N 1.522 121.918 120.400 -0.007 0.000 2.424 16 D HA 0.195 4.837 4.640 0.004 0.000 0.244 16 D C -0.734 175.564 176.300 -0.004 0.000 1.134 16 D CA -0.113 53.886 54.000 -0.001 0.000 0.881 16 D CB 0.726 41.527 40.800 0.001 0.000 1.191 16 D HN 0.274 nan 8.370 nan 0.000 0.445 17 V N 1.349 121.264 119.914 0.002 0.000 3.130 17 V HA 0.669 4.792 4.120 0.004 0.000 0.310 17 V C -1.353 174.749 176.094 0.013 0.000 1.158 17 V CA -1.206 61.094 62.300 0.000 0.000 1.029 17 V CB 1.622 33.441 31.823 -0.007 0.000 1.057 17 V HN 0.481 nan 8.190 nan 0.000 0.436 18 L N 2.397 123.627 121.223 0.012 0.000 2.313 18 L HA 0.801 5.143 4.340 0.004 0.000 0.283 18 L C -0.677 176.210 176.870 0.029 0.000 1.013 18 L CA -0.260 54.592 54.840 0.019 0.000 0.816 18 L CB 1.610 43.673 42.059 0.006 0.000 1.236 18 L HN 0.646 nan 8.230 nan 0.000 0.419 19 V N 7.012 126.961 119.914 0.058 0.000 2.313 19 V HA 0.414 4.537 4.120 0.004 0.000 0.278 19 V C 0.242 176.377 176.094 0.068 0.000 1.017 19 V CA -0.433 61.913 62.300 0.077 0.000 0.823 19 V CB 1.115 33.011 31.823 0.122 0.000 1.010 19 V HN 0.598 nan 8.190 nan 0.000 0.443 20 I N 6.234 126.831 120.570 0.045 0.000 2.352 20 I HA 0.347 4.519 4.170 0.004 0.000 0.290 20 I C -0.071 176.085 176.117 0.066 0.000 1.036 20 I CA -0.101 61.219 61.300 0.032 0.000 1.336 20 I CB 0.960 38.975 38.000 0.024 0.000 1.407 20 I HN 0.385 nan 8.210 nan 0.000 0.497 21 L N 6.255 127.528 121.223 0.084 0.000 2.387 21 L HA 0.360 4.703 4.340 0.004 0.000 0.266 21 L C 0.954 177.894 176.870 0.117 0.000 1.059 21 L CA -0.918 54.006 54.840 0.140 0.000 0.801 21 L CB 0.642 42.851 42.059 0.251 0.000 1.223 21 L HN 0.498 nan 8.230 nan 0.000 0.456 22 K N 1.520 121.981 120.400 0.102 0.000 3.120 22 K HA 0.006 4.328 4.320 0.004 0.000 0.275 22 K C -0.090 176.547 176.600 0.061 0.000 0.914 22 K CA 0.392 56.719 56.287 0.068 0.000 1.125 22 K CB -0.147 32.384 32.500 0.052 0.000 1.053 22 K HN 0.353 nan 8.250 nan 0.000 0.450 23 K N -0.878 119.576 120.400 0.090 0.000 2.582 23 K HA 0.079 4.401 4.320 0.004 0.000 0.204 23 K C 0.586 177.240 176.600 0.090 0.000 1.221 23 K CA 0.365 56.692 56.287 0.066 0.000 1.048 23 K CB 1.503 34.014 32.500 0.018 0.000 1.011 23 K HN 0.342 nan 8.250 nan 0.000 0.597 24 G N 2.234 111.092 108.800 0.097 0.000 2.176 24 G HA2 -0.301 3.661 3.960 0.004 0.000 0.252 24 G HA3 -0.301 3.661 3.960 0.004 0.000 0.252 24 G C -0.362 174.620 174.900 0.137 0.000 1.024 24 G CA 0.380 45.528 45.100 0.080 0.000 0.755 24 G HN 0.277 nan 8.290 nan 0.000 0.507 25 F N 1.427 121.340 119.950 -0.061 0.000 2.520 25 F HA 0.705 5.233 4.527 0.002 0.000 0.322 25 F C -0.009 175.705 175.800 -0.144 0.000 1.103 25 F CA -1.062 56.871 58.000 -0.112 0.000 0.926 25 F CB 1.453 40.386 39.000 -0.112 0.000 1.154 25 F HN 0.407 nan 8.300 nan 0.000 0.453 26 E N 3.648 123.438 120.200 -0.683 0.000 2.449 26 E HA 0.505 4.858 4.350 0.004 0.000 0.278 26 E C -2.009 174.153 176.600 -0.729 0.000 0.992 26 E CA -0.875 55.201 56.400 -0.540 0.000 0.807 26 E CB 2.559 32.138 29.700 -0.202 0.000 1.350 26 E HN 0.445 nan 8.360 nan 0.000 0.462 27 F N 0.000 119.819 119.950 -0.219 0.000 2.546 27 F HA 0.588 5.115 4.527 -0.000 0.000 0.320 27 F C 0.130 175.883 175.800 -0.080 0.000 1.076 27 F CA -0.897 57.014 58.000 -0.148 0.000 0.928 27 F CB 2.293 41.221 39.000 -0.121 0.000 1.189 27 F HN 0.148 nan 8.300 nan 0.000 0.465 28 R N 1.508 122.110 120.500 0.171 0.000 2.621 28 R HA 0.816 5.158 4.340 0.004 0.000 0.284 28 R C -0.649 175.706 176.300 0.091 0.000 0.998 28 R CA -1.136 55.017 56.100 0.088 0.000 0.895 28 R CB 2.253 32.578 30.300 0.042 0.000 1.195 28 R HN 0.899 nan 8.270 nan 0.000 0.450 29 G N 1.123 109.957 108.800 0.055 0.000 2.430 29 G HA2 0.212 4.175 3.960 0.004 0.000 0.300 29 G HA3 0.212 4.175 3.960 0.004 0.000 0.300 29 G C -1.779 173.133 174.900 0.021 0.000 1.330 29 G CA -0.983 44.143 45.100 0.042 0.000 0.813 29 G HN 0.412 nan 8.290 nan 0.000 0.487 30 R N -0.004 120.505 120.500 0.015 0.000 2.221 30 R HA 0.500 4.843 4.340 0.004 0.000 0.327 30 R C -0.441 175.860 176.300 0.002 0.000 1.033 30 R CA -0.664 55.440 56.100 0.006 0.000 0.887 30 R CB 0.809 31.112 30.300 0.006 0.000 1.057 30 R HN 0.447 nan 8.270 nan 0.000 0.455 31 L N 7.432 128.654 121.223 -0.001 0.000 2.433 31 L HA 0.129 4.472 4.340 0.004 0.000 0.275 31 L C 0.599 177.478 176.870 0.016 0.000 1.128 31 L CA 0.644 55.487 54.840 0.005 0.000 0.875 31 L CB 0.692 42.749 42.059 -0.003 0.000 1.171 31 L HN 0.806 nan 8.230 nan 0.000 0.463 32 I N 1.568 122.152 120.570 0.024 0.000 4.227 32 I HA 0.628 4.801 4.170 0.004 0.000 0.334 32 I C 0.638 176.779 176.117 0.041 0.000 1.341 32 I CA 0.061 61.374 61.300 0.023 0.000 1.123 32 I CB 0.243 38.247 38.000 0.006 0.000 1.097 32 I HN 0.604 nan 8.210 nan 0.000 0.399 33 G N 0.967 109.813 108.800 0.077 0.000 2.576 33 G HA2 0.578 4.541 3.960 0.004 0.000 0.290 33 G HA3 0.578 4.541 3.960 0.004 0.000 0.290 33 G C -1.886 173.118 174.900 0.173 0.000 1.442 33 G CA -0.410 44.731 45.100 0.069 0.000 0.792 33 G HN 0.365 nan 8.290 nan 0.000 0.491 34 Y N -1.061 119.238 120.300 -0.001 0.000 2.741 34 Y HA 0.740 5.291 4.550 0.002 0.000 0.339 34 Y C -1.510 174.393 175.900 0.005 0.000 1.226 34 Y CA -1.014 57.087 58.100 0.002 0.000 1.072 34 Y CB 1.068 39.532 38.460 0.007 0.000 1.331 34 Y HN 0.875 nan 8.280 nan 0.000 0.453 35 D N 0.224 120.683 120.400 0.097 0.000 2.636 35 D HA 0.286 4.929 4.640 0.004 0.000 0.275 35 D C 0.032 176.374 176.300 0.069 0.000 1.130 35 D CA -0.717 53.266 54.000 -0.027 0.000 1.031 35 D CB 1.155 41.942 40.800 -0.023 0.000 1.451 35 D HN 0.642 nan 8.370 nan 0.000 0.505 36 I N -0.062 120.438 120.570 -0.117 0.000 2.700 36 I HA -0.144 4.028 4.170 0.004 0.000 0.261 36 I C 0.926 176.903 176.117 -0.234 0.000 1.219 36 I CA 1.370 62.565 61.300 -0.176 0.000 1.463 36 I CB -0.550 37.285 38.000 -0.276 0.000 1.092 36 I HN 0.360 nan 8.210 nan 0.000 0.452 37 H N 0.702 119.809 119.070 0.061 0.000 2.539 37 H HA 0.288 4.848 4.556 0.007 0.000 0.269 37 H C 1.131 176.490 175.328 0.052 0.000 0.980 37 H CA 0.270 56.345 56.048 0.045 0.000 1.152 37 H CB 0.168 29.948 29.762 0.029 0.000 1.407 37 H HN 0.267 nan 8.280 nan 0.000 0.564 38 L N 0.440 121.744 121.223 0.135 0.000 4.140 38 L HA -0.228 4.114 4.340 0.004 0.000 0.406 38 L C -0.413 176.524 176.870 0.112 0.000 1.175 38 L CA 0.057 54.965 54.840 0.114 0.000 0.939 38 L CB -1.569 40.534 42.059 0.074 0.000 2.105 38 L HN 0.288 nan 8.230 nan 0.000 0.803 39 N N 0.911 119.691 118.700 0.133 0.000 2.530 39 N HA 0.549 5.291 4.740 0.004 0.000 0.273 39 N C 0.105 175.668 175.510 0.089 0.000 1.173 39 N CA 0.193 53.297 53.050 0.089 0.000 0.967 39 N CB 1.823 40.361 38.487 0.086 0.000 1.109 39 N HN 0.205 nan 8.380 nan 0.000 0.453 40 V N -1.197 118.743 119.914 0.043 0.000 3.040 40 V HA 0.724 4.846 4.120 0.004 0.000 0.312 40 V C -0.356 175.730 176.094 -0.013 0.000 1.115 40 V CA -0.879 61.450 62.300 0.048 0.000 0.998 40 V CB 1.951 33.795 31.823 0.035 0.000 1.042 40 V HN 0.211 nan 8.190 nan 0.000 0.433 41 V N 3.480 123.395 119.914 0.001 0.000 2.487 41 V HA 0.581 4.704 4.120 0.004 0.000 0.298 41 V C -0.312 175.760 176.094 -0.036 0.000 1.028 41 V CA -0.353 61.924 62.300 -0.038 0.000 0.860 41 V CB 1.360 33.171 31.823 -0.021 0.000 0.991 41 V HN 0.815 nan 8.190 nan 0.000 0.427 42 L N 3.621 124.800 121.223 -0.072 0.000 2.342 42 L HA 0.943 5.285 4.340 0.004 0.000 0.271 42 L C 0.131 176.984 176.870 -0.028 0.000 1.008 42 L CA -0.704 54.108 54.840 -0.047 0.000 0.818 42 L CB 2.080 44.100 42.059 -0.065 0.000 1.296 42 L HN 0.716 nan 8.230 nan 0.000 0.427 43 A N 0.400 123.218 122.820 -0.002 0.000 2.340 43 A HA 0.575 4.897 4.320 0.004 0.000 0.331 43 A C -0.600 177.002 177.584 0.030 0.000 1.140 43 A CA -0.422 51.623 52.037 0.013 0.000 0.801 43 A CB 0.751 19.756 19.000 0.009 0.000 1.234 43 A HN 0.874 nan 8.150 nan 0.000 0.469 44 D N -0.537 119.890 120.400 0.044 0.000 2.735 44 D HA -0.146 4.496 4.640 0.004 0.000 0.235 44 D C 0.313 176.657 176.300 0.072 0.000 1.175 44 D CA 1.478 55.508 54.000 0.050 0.000 0.683 44 D CB -1.335 39.483 40.800 0.031 0.000 1.008 44 D HN 1.008 nan 8.370 nan 0.000 0.416 45 A N 1.198 124.092 122.820 0.123 0.000 2.279 45 A HA 0.643 4.965 4.320 0.004 0.000 0.303 45 A C 0.558 178.292 177.584 0.248 0.000 1.108 45 A CA -0.486 51.660 52.037 0.183 0.000 0.830 45 A CB 1.171 20.279 19.000 0.180 0.000 1.106 45 A HN 0.258 nan 8.150 nan 0.000 0.493 46 E N 1.168 121.524 120.200 0.260 0.000 2.308 46 E HA 0.482 4.834 4.350 0.004 0.000 0.275 46 E C -1.200 175.556 176.600 0.260 0.000 0.890 46 E CA -0.728 55.794 56.400 0.204 0.000 0.754 46 E CB 1.490 31.233 29.700 0.071 0.000 1.207 46 E HN 0.677 nan 8.360 nan 0.000 0.426 47 M N 4.332 124.062 119.600 0.215 0.000 2.144 47 M HA 0.312 4.795 4.480 0.004 0.000 0.356 47 M C -1.391 174.774 176.300 -0.227 0.000 1.217 47 M CA -0.630 54.583 55.300 -0.145 0.000 1.087 47 M CB 0.566 33.147 32.600 -0.032 0.000 1.609 47 M HN 0.534 nan 8.290 nan 0.000 0.467 48 I N 4.968 125.302 120.570 -0.393 0.000 2.377 48 I HA 0.357 4.529 4.170 0.004 0.000 0.293 48 I C -0.423 175.561 176.117 -0.221 0.000 0.987 48 I CA -0.171 60.993 61.300 -0.226 0.000 1.185 48 I CB 1.534 39.437 38.000 -0.161 0.000 1.341 48 I HN 0.752 nan 8.210 nan 0.000 0.455 49 Q N 5.213 124.993 119.800 -0.034 0.000 2.309 49 Q HA 0.270 4.612 4.340 0.004 0.000 0.270 49 Q C -1.086 174.945 176.000 0.053 0.000 1.023 49 Q CA -0.328 55.535 55.803 0.099 0.000 0.758 49 Q CB 1.109 29.964 28.738 0.195 0.000 1.247 49 Q HN 0.655 nan 8.270 nan 0.000 0.455 50 D N 3.456 123.886 120.400 0.049 0.000 2.751 50 D HA -0.223 4.420 4.640 0.004 0.000 0.233 50 D C 0.727 177.033 176.300 0.010 0.000 1.149 50 D CA 1.910 55.926 54.000 0.027 0.000 0.682 50 D CB -1.149 39.667 40.800 0.027 0.000 1.068 50 D HN 1.070 nan 8.370 nan 0.000 0.429 51 G N -0.816 107.983 108.800 -0.001 0.000 2.217 51 G HA2 -0.316 3.647 3.960 0.004 0.000 0.246 51 G HA3 -0.316 3.647 3.960 0.004 0.000 0.246 51 G C 0.067 174.960 174.900 -0.011 0.000 0.990 51 G CA 0.416 45.511 45.100 -0.008 0.000 0.627 51 G HN 0.756 nan 8.290 nan 0.000 0.522 52 E N 0.094 120.290 120.200 -0.008 0.000 2.277 52 E HA 0.658 5.011 4.350 0.004 0.000 0.266 52 E C -0.449 176.142 176.600 -0.014 0.000 0.901 52 E CA -1.081 55.314 56.400 -0.008 0.000 0.782 52 E CB 2.485 32.185 29.700 -0.000 0.000 1.228 52 E HN 0.199 nan 8.360 nan 0.000 0.424 53 V N 2.621 122.526 119.914 -0.015 0.000 2.479 53 V HA 0.008 4.130 4.120 0.004 0.000 0.281 53 V C 1.014 177.101 176.094 -0.011 0.000 1.031 53 V CA 0.137 62.426 62.300 -0.019 0.000 1.038 53 V CB 0.755 32.567 31.823 -0.018 0.000 0.981 53 V HN 0.691 nan 8.190 nan 0.000 0.478 54 V N 1.377 121.288 119.914 -0.004 0.000 3.556 54 V HA 0.522 4.645 4.120 0.004 0.000 0.287 54 V C 0.396 176.489 176.094 -0.003 0.000 1.422 54 V CA 0.254 62.562 62.300 0.014 0.000 1.038 54 V CB -0.042 31.816 31.823 0.057 0.000 0.850 54 V HN 0.718 nan 8.190 nan 0.000 0.437 55 K N 0.647 121.023 120.400 -0.040 0.000 2.597 55 K HA 0.633 4.955 4.320 0.004 0.000 0.282 55 K C -1.437 174.973 176.600 -0.317 0.000 0.975 55 K CA -0.472 55.705 56.287 -0.184 0.000 0.867 55 K CB 3.229 35.655 32.500 -0.123 0.000 1.465 55 K HN 0.187 nan 8.250 nan 0.000 0.417 56 R N 1.020 121.176 120.500 -0.572 0.000 2.725 56 R HA 0.552 4.895 4.340 0.004 0.000 0.277 56 R C -1.327 174.563 176.300 -0.683 0.000 0.987 56 R CA -0.826 55.019 56.100 -0.426 0.000 0.901 56 R CB 1.774 31.972 30.300 -0.170 0.000 1.207 56 R HN 0.520 nan 8.270 nan 0.000 0.463 57 Y N -1.218 119.107 120.300 0.042 0.000 2.457 57 Y HA 0.299 4.853 4.550 0.006 0.000 0.343 57 Y C 1.112 177.016 175.900 0.007 0.000 0.994 57 Y CA -0.927 57.186 58.100 0.022 0.000 1.031 57 Y CB 2.067 40.532 38.460 0.009 0.000 1.246 57 Y HN 0.829 nan 8.280 nan 0.000 0.449 58 G N 1.378 110.260 108.800 0.137 0.000 2.408 58 G HA2 -0.077 3.885 3.960 0.004 0.000 0.217 58 G HA3 -0.077 3.885 3.960 0.004 0.000 0.217 58 G C 0.075 175.019 174.900 0.072 0.000 1.150 58 G CA 0.667 45.813 45.100 0.078 0.000 0.776 58 G HN 0.425 nan 8.290 nan 0.000 0.542 59 K N -0.891 119.556 120.400 0.080 0.000 2.557 59 K HA 0.591 4.913 4.320 0.004 0.000 0.257 59 K C -2.199 174.386 176.600 -0.026 0.000 0.933 59 K CA -0.768 55.532 56.287 0.022 0.000 0.820 59 K CB 2.019 34.523 32.500 0.006 0.000 1.330 59 K HN 0.044 nan 8.250 nan 0.000 0.432 60 I N 3.771 124.272 120.570 -0.115 0.000 2.656 60 I HA 0.364 4.537 4.170 0.004 0.000 0.292 60 I C -1.451 174.519 176.117 -0.245 0.000 1.144 60 I CA -0.963 60.181 61.300 -0.258 0.000 1.038 60 I CB 2.039 39.709 38.000 -0.551 0.000 1.244 60 I HN 0.340 nan 8.210 nan 0.000 0.420 61 V N 8.060 127.845 119.914 -0.214 0.000 2.350 61 V HA 0.427 4.549 4.120 0.004 0.000 0.276 61 V C 0.121 176.095 176.094 -0.200 0.000 1.028 61 V CA -0.319 61.886 62.300 -0.158 0.000 0.860 61 V CB 1.185 32.951 31.823 -0.094 0.000 0.990 61 V HN 0.436 nan 8.190 nan 0.000 0.453 62 I N 5.327 125.782 120.570 -0.191 0.000 2.354 62 I HA 0.469 4.641 4.170 0.004 0.000 0.292 62 I C 0.526 176.608 176.117 -0.058 0.000 0.989 62 I CA -0.594 60.601 61.300 -0.175 0.000 1.188 62 I CB 1.329 39.197 38.000 -0.220 0.000 1.342 62 I HN 0.454 nan 8.210 nan 0.000 0.457 63 R N 3.644 124.130 120.500 -0.023 0.000 2.389 63 R HA 0.172 4.515 4.340 0.004 0.000 0.295 63 R C 1.268 177.589 176.300 0.035 0.000 1.075 63 R CA -0.047 56.059 56.100 0.009 0.000 1.005 63 R CB 1.134 31.438 30.300 0.007 0.000 0.987 63 R HN 0.927 nan 8.270 nan 0.000 0.452 64 G N 1.954 110.785 108.800 0.051 0.000 2.462 64 G HA2 -0.308 3.654 3.960 0.004 0.000 0.220 64 G HA3 -0.308 3.654 3.960 0.004 0.000 0.220 64 G C 0.972 175.906 174.900 0.057 0.000 1.121 64 G CA 0.754 45.891 45.100 0.063 0.000 0.758 64 G HN 0.684 nan 8.290 nan 0.000 0.559 65 D N 0.451 120.879 120.400 0.046 0.000 2.263 65 D HA -0.073 4.569 4.640 0.004 0.000 0.208 65 D C 1.998 178.325 176.300 0.045 0.000 0.971 65 D CA 0.829 54.852 54.000 0.038 0.000 0.867 65 D CB -0.063 40.749 40.800 0.020 0.000 0.929 65 D HN 0.256 nan 8.370 nan 0.000 0.492 66 N N -0.463 118.272 118.700 0.059 0.000 2.353 66 N HA 0.012 4.755 4.740 0.004 0.000 0.185 66 N C -0.355 175.209 175.510 0.090 0.000 1.098 66 N CA 0.044 53.140 53.050 0.078 0.000 0.872 66 N CB 1.087 39.636 38.487 0.105 0.000 0.970 66 N HN 0.074 nan 8.380 nan 0.000 0.467 67 V N 2.284 122.245 119.914 0.078 0.000 2.530 67 V HA 0.045 4.168 4.120 0.004 0.000 0.282 67 V C 1.363 177.493 176.094 0.059 0.000 1.048 67 V CA -0.197 62.149 62.300 0.077 0.000 0.997 67 V CB 1.758 33.621 31.823 0.066 0.000 0.987 67 V HN 0.055 nan 8.190 nan 0.000 0.477 68 L N 5.167 126.424 121.223 0.058 0.000 2.145 68 L HA 0.626 4.968 4.340 0.004 0.000 0.201 68 L C 0.765 177.656 176.870 0.033 0.000 1.075 68 L CA 1.749 56.614 54.840 0.043 0.000 0.773 68 L CB 0.025 42.110 42.059 0.043 0.000 0.936 68 L HN 0.782 nan 8.230 nan 0.000 0.451 69 A N -1.143 121.697 122.820 0.034 0.000 2.610 69 A HA 0.664 4.987 4.320 0.004 0.000 0.291 69 A C -1.500 176.097 177.584 0.022 0.000 1.086 69 A CA -0.482 51.569 52.037 0.022 0.000 0.677 69 A CB 0.860 19.870 19.000 0.016 0.000 1.278 69 A HN 0.034 nan 8.150 nan 0.000 0.414 70 I N 0.759 121.335 120.570 0.009 0.000 2.533 70 I HA 0.568 4.740 4.170 0.004 0.000 0.290 70 I C -0.224 175.890 176.117 -0.006 0.000 1.056 70 I CA -0.515 60.788 61.300 0.004 0.000 1.057 70 I CB 2.303 40.299 38.000 -0.007 0.000 1.240 70 I HN 0.526 nan 8.210 nan 0.000 0.423 71 S N 7.411 123.108 115.700 -0.004 0.000 2.647 71 S HA 0.577 5.050 4.470 0.004 0.000 0.300 71 S C -2.709 171.884 174.600 -0.012 0.000 1.129 71 S CA -1.502 56.693 58.200 -0.009 0.000 1.029 71 S CB 1.638 64.835 63.200 -0.004 0.000 1.007 71 S HN 0.319 nan 8.310 nan 0.000 0.484 72 P HA 0.223 nan 4.420 nan 0.000 0.271 72 P C -0.347 176.945 177.300 -0.012 0.000 1.216 72 P CA -0.099 62.989 63.100 -0.019 0.000 0.771 72 P CB 0.764 32.449 31.700 -0.026 0.000 0.864 73 T N 0.000 114.548 114.554 -0.010 0.000 0.000 73 T HA 0.000 4.353 4.350 0.004 0.000 0.000 73 T CA 0.000 62.096 62.100 -0.007 0.000 0.000 73 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000