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 2asc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRDAYIAKN YNcVYEcFRD AYcNELcTKN GASSGYcQWA GKYGNAcWcY DATA SEQUENCE ALPDNVPIRV PGKcR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 V N 1.876 121.780 119.914 -0.015 0.000 3.074 2 V HA 0.973 5.094 4.120 0.001 0.000 0.314 2 V C -1.071 175.005 176.094 -0.030 0.000 1.117 2 V CA -0.686 61.599 62.300 -0.026 0.000 1.014 2 V CB 2.200 34.012 31.823 -0.018 0.000 1.057 2 V HN 1.122 nan 8.190 nan 0.000 0.438 3 R N 0.183 120.647 120.500 -0.059 0.000 2.680 3 R HA 0.610 4.951 4.340 0.001 0.000 0.269 3 R C -1.952 174.253 176.300 -0.157 0.000 1.026 3 R CA -0.758 55.298 56.100 -0.073 0.000 0.889 3 R CB 1.681 31.934 30.300 -0.078 0.000 1.241 3 R HN 0.614 nan 8.270 nan 0.000 0.463 4 D N 0.693 121.000 120.400 -0.155 0.000 2.277 4 D HA 0.656 5.297 4.640 0.001 0.000 0.249 4 D C -0.468 175.340 176.300 -0.821 0.000 1.134 4 D CA 0.139 53.900 54.000 -0.399 0.000 0.863 4 D CB 1.762 42.571 40.800 0.015 0.000 1.143 4 D HN 0.761 nan 8.370 nan 0.000 0.458 5 A N 1.809 123.697 122.820 -1.554 0.000 2.566 5 A HA 0.430 4.751 4.320 0.001 0.000 0.290 5 A C -1.750 175.057 177.584 -1.294 0.000 1.071 5 A CA -0.893 50.337 52.037 -1.345 0.000 0.658 5 A CB 0.432 19.125 19.000 -0.512 0.000 1.285 5 A HN 0.394 nan 8.150 nan 0.000 0.427 6 Y N 0.815 120.831 120.300 -0.473 0.000 2.531 6 Y HA 0.375 4.926 4.550 0.001 0.000 0.347 6 Y C 0.932 176.724 175.900 -0.180 0.000 1.024 6 Y CA 0.300 58.297 58.100 -0.171 0.000 1.306 6 Y CB 0.538 39.011 38.460 0.021 0.000 1.149 6 Y HN 0.605 nan 8.280 nan 0.000 0.527 7 I N 3.453 124.001 120.570 -0.036 0.000 2.815 7 I HA 0.235 4.406 4.170 0.001 0.000 0.291 7 I C 0.049 176.254 176.117 0.148 0.000 1.209 7 I CA 0.250 61.541 61.300 -0.014 0.000 1.431 7 I CB 0.309 38.244 38.000 -0.108 0.000 1.351 7 I HN 0.738 nan 8.210 nan 0.000 0.585 8 A N 7.708 130.589 122.820 0.102 0.000 2.384 8 A HA 0.742 5.063 4.320 0.001 0.000 0.312 8 A C -1.026 176.601 177.584 0.070 0.000 1.113 8 A CA -0.801 51.258 52.037 0.037 0.000 0.779 8 A CB 1.342 20.271 19.000 -0.117 0.000 1.307 8 A HN 0.749 nan 8.150 nan 0.000 0.436 9 K N 0.650 120.975 120.400 -0.125 0.000 2.395 9 K HA 0.520 4.841 4.320 0.001 0.000 0.245 9 K C -0.913 175.600 176.600 -0.146 0.000 1.017 9 K CA -1.074 55.125 56.287 -0.147 0.000 0.852 9 K CB 0.753 33.031 32.500 -0.370 0.000 1.311 9 K HN 0.397 nan 8.250 nan 0.000 0.452 10 N N 1.085 119.746 118.700 -0.065 0.000 2.359 10 N HA -0.052 4.689 4.740 0.001 0.000 0.261 10 N C -1.535 173.987 175.510 0.020 0.000 1.267 10 N CA 0.318 53.380 53.050 0.020 0.000 0.864 10 N CB -0.139 38.383 38.487 0.059 0.000 1.063 10 N HN 0.513 nan 8.380 nan 0.000 0.474 11 Y N 2.930 123.191 120.300 -0.066 0.000 2.326 11 Y HA 0.248 4.799 4.550 0.001 0.000 0.331 11 Y C 0.198 176.061 175.900 -0.062 0.000 0.962 11 Y CA -0.829 57.240 58.100 -0.053 0.000 1.167 11 Y CB 0.532 38.970 38.460 -0.036 0.000 1.148 11 Y HN 0.669 nan 8.280 nan 0.000 0.463 12 N N 3.095 121.389 118.700 -0.677 0.000 2.783 12 N HA -0.195 4.546 4.740 0.001 0.000 0.247 12 N C -2.001 173.339 175.510 -0.283 0.000 1.089 12 N CA 0.944 53.698 53.050 -0.495 0.000 0.690 12 N CB -1.527 36.698 38.487 -0.436 0.000 0.991 12 N HN 0.517 nan 8.380 nan 0.000 0.552 13 c N 0.194 118.640 118.600 -0.258 0.000 2.408 13 c HA 0.753 5.324 4.570 0.001 0.000 0.321 13 c C 1.167 175.104 174.090 -0.254 0.000 1.245 13 c CA -1.063 55.123 56.329 -0.237 0.000 1.523 13 c CB 0.680 43.074 42.510 -0.193 0.000 2.178 13 c HN 0.342 nan 8.230 nan 0.000 0.488 14 V N 1.233 120.988 119.914 -0.266 0.000 3.319 14 V HA 0.388 4.509 4.120 0.001 0.000 0.303 14 V C -0.924 175.123 176.094 -0.077 0.000 1.094 14 V CA -0.166 62.046 62.300 -0.147 0.000 1.106 14 V CB 0.286 31.977 31.823 -0.221 0.000 1.099 14 V HN 0.728 nan 8.190 nan 0.000 0.476 15 Y N 0.851 121.161 120.300 0.016 0.000 2.367 15 Y HA 0.459 5.010 4.550 0.002 0.000 0.342 15 Y C 0.842 176.820 175.900 0.130 0.000 0.979 15 Y CA -0.293 57.861 58.100 0.092 0.000 1.161 15 Y CB 0.641 39.187 38.460 0.142 0.000 1.155 15 Y HN 0.741 nan 8.280 nan 0.000 0.503 16 E N 2.693 123.024 120.200 0.218 0.000 2.391 16 E HA 0.453 4.804 4.350 0.001 0.000 0.255 16 E C -0.597 176.124 176.600 0.202 0.000 1.187 16 E CA -0.158 56.343 56.400 0.168 0.000 0.941 16 E CB 0.730 30.473 29.700 0.071 0.000 1.010 16 E HN 0.753 nan 8.360 nan 0.000 0.458 17 c N -0.990 117.712 118.600 0.170 0.000 3.312 17 c HA 0.440 5.011 4.570 0.001 0.000 0.332 17 c C -0.047 174.213 174.090 0.283 0.000 1.340 17 c CA -0.886 55.546 56.329 0.171 0.000 1.265 17 c CB 0.049 42.767 42.510 0.348 0.000 1.563 17 c HN 0.997 nan 8.230 nan 0.000 0.471 18 F N 0.743 120.754 119.950 0.102 0.000 2.549 18 F HA 0.476 5.004 4.527 0.001 0.000 0.275 18 F C 1.187 177.237 175.800 0.416 0.000 0.990 18 F CA -0.292 57.865 58.000 0.261 0.000 1.274 18 F CB 0.192 39.254 39.000 0.103 0.000 1.064 18 F HN 0.596 nan 8.300 nan 0.000 0.715 19 R N 1.149 121.784 120.500 0.225 0.000 2.474 19 R HA 0.166 4.507 4.340 0.001 0.000 0.295 19 R C 0.345 176.741 176.300 0.160 0.000 0.980 19 R CA -0.474 55.681 56.100 0.092 0.000 0.934 19 R CB 1.089 31.482 30.300 0.155 0.000 1.101 19 R HN 0.085 nan 8.270 nan 0.000 0.469 20 D N 2.011 122.456 120.400 0.075 0.000 2.123 20 D HA -0.182 4.459 4.640 0.001 0.000 0.196 20 D C 1.681 178.065 176.300 0.139 0.000 0.992 20 D CA 1.855 55.930 54.000 0.124 0.000 0.833 20 D CB -0.056 40.795 40.800 0.085 0.000 0.954 20 D HN 0.675 nan 8.370 nan 0.000 0.455 21 A N 0.050 122.942 122.820 0.120 0.000 1.933 21 A HA -0.216 4.105 4.320 0.001 0.000 0.218 21 A C 2.159 179.820 177.584 0.129 0.000 1.175 21 A CA 1.233 53.334 52.037 0.106 0.000 0.628 21 A CB -0.990 18.065 19.000 0.092 0.000 0.814 21 A HN 0.354 nan 8.150 nan 0.000 0.444 22 Y N 0.242 120.581 120.300 0.065 0.000 2.128 22 Y HA -0.322 4.228 4.550 0.001 0.000 0.284 22 Y C 2.519 178.439 175.900 0.033 0.000 1.154 22 Y CA 1.920 60.057 58.100 0.062 0.000 1.149 22 Y CB -0.743 37.778 38.460 0.102 0.000 0.976 22 Y HN 0.370 nan 8.280 nan 0.000 0.505 23 c N 0.659 119.308 118.600 0.081 0.000 2.457 23 c HA -0.138 4.432 4.570 0.001 0.000 0.278 23 c C 2.696 176.744 174.090 -0.069 0.000 1.309 23 c CA 1.235 57.540 56.329 -0.041 0.000 1.735 23 c CB -1.572 40.996 42.510 0.096 0.000 1.992 23 c HN 0.699 nan 8.230 nan 0.000 0.493 24 N N 0.821 119.527 118.700 0.010 0.000 2.120 24 N HA -0.162 4.579 4.740 0.001 0.000 0.188 24 N C 1.638 177.117 175.510 -0.052 0.000 1.024 24 N CA 1.314 54.371 53.050 0.011 0.000 0.852 24 N CB -0.080 38.437 38.487 0.050 0.000 1.003 24 N HN 0.612 nan 8.380 nan 0.000 0.424 25 E N 0.570 120.721 120.200 -0.082 0.000 2.031 25 E HA -0.201 4.150 4.350 0.001 0.000 0.193 25 E C 2.054 178.545 176.600 -0.182 0.000 0.994 25 E CA 0.935 57.267 56.400 -0.112 0.000 0.800 25 E CB -0.166 29.476 29.700 -0.098 0.000 0.752 25 E HN 0.230 nan 8.360 nan 0.000 0.447 26 L N 0.880 121.918 121.223 -0.309 0.000 1.989 26 L HA -0.208 4.133 4.340 0.001 0.000 0.211 26 L C 2.204 178.910 176.870 -0.274 0.000 1.071 26 L CA 1.810 56.422 54.840 -0.380 0.000 0.749 26 L CB -0.589 41.097 42.059 -0.621 0.000 0.890 26 L HN 0.225 nan 8.230 nan 0.000 0.431 27 c N -0.691 117.777 118.600 -0.219 0.000 2.453 27 c HA -0.143 4.428 4.570 0.001 0.000 0.277 27 c C 2.875 176.897 174.090 -0.113 0.000 1.262 27 c CA 1.378 57.609 56.329 -0.164 0.000 1.718 27 c CB -1.458 40.981 42.510 -0.118 0.000 2.031 27 c HN 0.783 nan 8.230 nan 0.000 0.480 28 T N -0.416 114.088 114.554 -0.084 0.000 2.821 28 T HA -0.157 4.194 4.350 0.001 0.000 0.267 28 T C 1.609 176.271 174.700 -0.065 0.000 1.046 28 T CA 1.299 63.365 62.100 -0.057 0.000 1.139 28 T CB -0.414 68.433 68.868 -0.035 0.000 0.871 28 T HN 0.553 nan 8.240 nan 0.000 0.454 29 K N 1.301 121.650 120.400 -0.084 0.000 2.211 29 K HA 0.020 4.341 4.320 0.001 0.000 0.204 29 K C 1.666 178.222 176.600 -0.073 0.000 1.047 29 K CA 1.159 57.400 56.287 -0.076 0.000 0.935 29 K CB -0.116 32.330 32.500 -0.090 0.000 0.728 29 K HN 0.405 nan 8.250 nan 0.000 0.452 30 N N -0.383 118.262 118.700 -0.091 0.000 2.268 30 N HA 0.030 4.771 4.740 0.001 0.000 0.204 30 N C 0.572 176.040 175.510 -0.069 0.000 1.124 30 N CA 0.774 53.774 53.050 -0.082 0.000 0.838 30 N CB 1.456 39.879 38.487 -0.107 0.000 0.994 30 N HN 0.366 nan 8.380 nan 0.000 0.489 31 G N 0.335 109.100 108.800 -0.058 0.000 2.175 31 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 31 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 31 G C 0.354 175.228 174.900 -0.042 0.000 0.982 31 G CA 0.102 45.175 45.100 -0.045 0.000 0.641 31 G HN 0.567 nan 8.290 nan 0.000 0.527 32 A N 0.517 123.305 122.820 -0.053 0.000 2.386 32 A HA 0.700 5.021 4.320 0.001 0.000 0.246 32 A C 1.909 179.489 177.584 -0.006 0.000 1.089 32 A CA 1.273 53.286 52.037 -0.039 0.000 0.790 32 A CB 0.311 19.274 19.000 -0.061 0.000 1.042 32 A HN 1.634 nan 8.150 nan 0.000 0.497 33 S N -0.064 115.651 115.700 0.026 0.000 2.383 33 S HA 0.136 4.607 4.470 0.001 0.000 0.227 33 S C 0.773 175.403 174.600 0.050 0.000 1.026 33 S CA 1.018 59.239 58.200 0.034 0.000 0.981 33 S CB -0.685 62.539 63.200 0.041 0.000 0.818 33 S HN 2.188 nan 8.310 nan 0.000 0.472 34 S N -1.745 114.016 115.700 0.102 0.000 2.656 34 S HA 0.723 5.194 4.470 0.001 0.000 0.265 34 S C -0.537 174.179 174.600 0.193 0.000 1.132 34 S CA -0.516 57.761 58.200 0.127 0.000 0.819 34 S CB 0.950 64.227 63.200 0.128 0.000 1.119 34 S HN 1.168 nan 8.310 nan 0.000 0.476 35 G N -0.398 108.525 108.800 0.206 0.000 2.649 35 G HA2 0.759 4.720 3.960 0.001 0.000 0.290 35 G HA3 0.759 4.720 3.960 0.001 0.000 0.290 35 G C -1.734 173.376 174.900 0.351 0.000 1.426 35 G CA -0.298 44.952 45.100 0.251 0.000 0.794 35 G HN 1.850 nan 8.290 nan 0.000 0.483 36 Y N -2.506 117.894 120.300 0.168 0.000 2.670 36 Y HA 0.665 5.216 4.550 0.001 0.000 0.334 36 Y C -0.773 175.230 175.900 0.172 0.000 1.185 36 Y CA -1.641 56.546 58.100 0.145 0.000 1.053 36 Y CB 1.291 39.833 38.460 0.137 0.000 1.298 36 Y HN 0.755 nan 8.280 nan 0.000 0.459 37 c N 3.844 122.471 118.600 0.046 0.000 2.227 37 c HA 0.319 4.890 4.570 0.001 0.000 0.333 37 c C -0.002 174.051 174.090 -0.062 0.000 1.145 37 c CA -0.132 56.217 56.329 0.033 0.000 1.643 37 c CB -0.978 41.661 42.510 0.215 0.000 2.185 37 c HN 0.860 nan 8.230 nan 0.000 0.497 38 Q N 4.877 124.547 119.800 -0.217 0.000 2.296 38 Q HA 0.208 4.549 4.340 0.001 0.000 0.262 38 Q C -1.115 175.090 176.000 0.340 0.000 0.981 38 Q CA 0.097 55.883 55.803 -0.028 0.000 0.905 38 Q CB 0.557 29.247 28.738 -0.080 0.000 1.186 38 Q HN 0.769 nan 8.270 nan 0.000 0.399 39 W N 1.926 123.275 121.300 0.082 0.000 2.438 39 W HA 0.471 5.132 4.660 0.001 0.000 0.324 39 W C 0.488 177.046 176.519 0.065 0.000 1.119 39 W CA -0.506 56.885 57.345 0.076 0.000 1.221 39 W CB 0.921 30.424 29.460 0.071 0.000 1.253 39 W HN 0.869 nan 8.180 nan 0.000 0.555 40 A N 1.754 124.725 122.820 0.252 0.000 2.822 40 A HA -0.031 4.290 4.320 0.001 0.000 0.287 40 A C 0.693 178.341 177.584 0.107 0.000 1.479 40 A CA 1.251 53.371 52.037 0.138 0.000 0.779 40 A CB -1.684 17.399 19.000 0.138 0.000 1.022 40 A HN 0.984 nan 8.150 nan 0.000 0.532 41 G N -1.180 107.689 108.800 0.116 0.000 2.606 41 G HA2 0.491 4.452 3.960 0.001 0.000 0.262 41 G HA3 0.491 4.452 3.960 0.001 0.000 0.262 41 G C 0.702 175.602 174.900 -0.001 0.000 1.394 41 G CA 0.198 45.349 45.100 0.086 0.000 1.044 41 G HN 0.611 nan 8.290 nan 0.000 0.553 42 K N -1.463 118.906 120.400 -0.051 0.000 2.103 42 K HA -0.098 4.223 4.320 0.001 0.000 0.207 42 K C 0.695 176.942 176.600 -0.588 0.000 1.048 42 K CA 1.424 57.519 56.287 -0.321 0.000 0.930 42 K CB -0.223 32.059 32.500 -0.364 0.000 0.716 42 K HN 0.502 nan 8.250 nan 0.000 0.444 43 Y N 0.028 120.241 120.300 -0.145 0.000 2.751 43 Y HA 0.242 4.793 4.550 0.002 0.000 0.289 43 Y C 0.889 176.736 175.900 -0.089 0.000 1.110 43 Y CA -0.231 57.758 58.100 -0.185 0.000 1.251 43 Y CB 0.982 39.203 38.460 -0.399 0.000 1.178 43 Y HN 0.344 nan 8.280 nan 0.000 0.540 44 G N 1.326 110.148 108.800 0.036 0.000 2.514 44 G HA2 -0.307 3.654 3.960 0.001 0.000 0.265 44 G HA3 -0.307 3.654 3.960 0.001 0.000 0.265 44 G C -0.324 174.638 174.900 0.104 0.000 1.150 44 G CA -0.283 44.847 45.100 0.049 0.000 0.959 44 G HN 0.453 nan 8.290 nan 0.000 0.556 45 N N 1.963 120.719 118.700 0.093 0.000 2.527 45 N HA 0.580 5.321 4.740 0.001 0.000 0.236 45 N C -0.089 175.541 175.510 0.199 0.000 0.999 45 N CA 0.242 53.390 53.050 0.163 0.000 0.935 45 N CB 1.245 39.751 38.487 0.030 0.000 1.132 45 N HN 0.960 nan 8.380 nan 0.000 0.511 46 A N 1.460 124.433 122.820 0.255 0.000 2.539 46 A HA 0.491 4.812 4.320 0.001 0.000 0.296 46 A C -0.629 177.141 177.584 0.309 0.000 1.073 46 A CA -0.559 51.641 52.037 0.273 0.000 0.700 46 A CB 1.015 20.148 19.000 0.222 0.000 1.296 46 A HN 0.629 nan 8.150 nan 0.000 0.405 47 c N 2.051 120.834 118.600 0.304 0.000 2.576 47 c HA 0.405 4.976 4.570 0.001 0.000 0.401 47 c C -0.080 174.134 174.090 0.206 0.000 1.314 47 c CA -0.164 56.281 56.329 0.193 0.000 1.855 47 c CB -0.913 41.672 42.510 0.125 0.000 2.537 47 c HN 0.658 nan 8.230 nan 0.000 0.578 48 W N 4.046 125.201 121.300 -0.241 0.000 2.475 48 W HA 0.550 5.211 4.660 0.001 0.000 0.317 48 W C -1.138 175.185 176.519 -0.327 0.000 1.046 48 W CA -0.641 56.459 57.345 -0.408 0.000 1.215 48 W CB 1.568 30.656 29.460 -0.621 0.000 1.335 48 W HN 0.575 nan 8.180 nan 0.000 0.471 49 c N 5.373 123.486 118.600 -0.812 0.000 2.376 49 c HA 0.473 5.044 4.570 0.001 0.000 0.335 49 c C -0.446 173.170 174.090 -0.790 0.000 1.229 49 c CA -0.339 55.655 56.329 -0.559 0.000 1.867 49 c CB 0.414 42.694 42.510 -0.383 0.000 2.319 49 c HN 0.517 nan 8.230 nan 0.000 0.515 50 Y N 0.970 121.183 120.300 -0.146 0.000 2.323 50 Y HA 0.480 5.031 4.550 0.001 0.000 0.331 50 Y C 0.914 176.761 175.900 -0.087 0.000 1.092 50 Y CA 0.519 58.579 58.100 -0.067 0.000 1.150 50 Y CB 0.832 39.324 38.460 0.053 0.000 1.200 50 Y HN 1.011 nan 8.280 nan 0.000 0.472 51 A N 2.795 125.648 122.820 0.055 0.000 2.687 51 A HA -0.240 4.080 4.320 0.001 0.000 0.299 51 A C -0.579 176.981 177.584 -0.040 0.000 1.497 51 A CA 0.112 52.158 52.037 0.015 0.000 0.751 51 A CB -2.078 16.952 19.000 0.049 0.000 1.048 51 A HN 0.604 nan 8.150 nan 0.000 0.464 52 L N 1.008 122.168 121.223 -0.105 0.000 2.313 52 L HA 0.558 4.899 4.340 0.001 0.000 0.282 52 L C -1.998 174.820 176.870 -0.087 0.000 1.092 52 L CA -1.675 53.095 54.840 -0.117 0.000 0.831 52 L CB 0.420 42.366 42.059 -0.189 0.000 1.159 52 L HN 0.177 nan 8.230 nan 0.000 0.442 53 P HA 0.027 nan 4.420 nan 0.000 0.267 53 P C -0.415 176.855 177.300 -0.051 0.000 1.200 53 P CA 0.046 63.118 63.100 -0.047 0.000 0.772 53 P CB 0.436 32.114 31.700 -0.037 0.000 0.855 54 D N 1.231 121.607 120.400 -0.039 0.000 2.352 54 D HA -0.117 4.524 4.640 0.001 0.000 0.232 54 D C 0.681 176.964 176.300 -0.029 0.000 1.055 54 D CA 0.492 54.470 54.000 -0.036 0.000 0.891 54 D CB -0.967 39.817 40.800 -0.027 0.000 0.897 54 D HN 0.254 nan 8.370 nan 0.000 0.529 55 N N 0.414 119.098 118.700 -0.027 0.000 2.461 55 N HA -0.060 4.681 4.740 0.001 0.000 0.188 55 N C -0.094 175.401 175.510 -0.024 0.000 1.134 55 N CA -0.041 52.997 53.050 -0.021 0.000 0.878 55 N CB -0.091 38.386 38.487 -0.016 0.000 0.972 55 N HN 0.055 nan 8.380 nan 0.000 0.456 56 V N 2.183 122.075 119.914 -0.038 0.000 2.394 56 V HA 0.367 4.488 4.120 0.001 0.000 0.282 56 V C -2.165 173.900 176.094 -0.048 0.000 1.031 56 V CA -1.827 60.447 62.300 -0.043 0.000 0.881 56 V CB 1.310 33.096 31.823 -0.062 0.000 0.982 56 V HN 0.039 nan 8.190 nan 0.000 0.451 57 P HA 0.318 nan 4.420 nan 0.000 0.269 57 P C -0.501 176.758 177.300 -0.068 0.000 1.209 57 P CA 0.122 63.188 63.100 -0.057 0.000 0.776 57 P CB 0.541 32.204 31.700 -0.062 0.000 0.876 58 I N -1.885 118.633 120.570 -0.087 0.000 3.002 58 I HA 0.723 4.894 4.170 0.001 0.000 0.310 58 I C -0.182 175.876 176.117 -0.098 0.000 1.087 58 I CA -1.982 59.268 61.300 -0.083 0.000 1.017 58 I CB 2.156 40.101 38.000 -0.092 0.000 1.226 58 I HN -0.061 nan 8.210 nan 0.000 0.443 59 R N 2.743 123.199 120.500 -0.072 0.000 2.442 59 R HA 0.549 4.890 4.340 0.001 0.000 0.291 59 R C -0.821 175.457 176.300 -0.037 0.000 1.069 59 R CA -0.101 55.917 56.100 -0.137 0.000 1.022 59 R CB 0.531 30.672 30.300 -0.265 0.000 0.976 59 R HN 0.665 nan 8.270 nan 0.000 0.443 60 V N 1.990 121.871 119.914 -0.055 0.000 3.046 60 V HA 0.758 4.879 4.120 0.001 0.000 0.316 60 V C -2.416 173.711 176.094 0.056 0.000 1.104 60 V CA -2.950 59.364 62.300 0.023 0.000 1.006 60 V CB 1.814 33.640 31.823 0.005 0.000 1.058 60 V HN 0.699 nan 8.190 nan 0.000 0.440 61 P HA 0.518 nan 4.420 nan 0.000 0.265 61 P C 0.339 177.688 177.300 0.082 0.000 1.193 61 P CA 1.746 64.912 63.100 0.111 0.000 0.765 61 P CB 0.317 32.073 31.700 0.094 0.000 0.823 62 G N 1.519 110.372 108.800 0.089 0.000 2.334 62 G HA2 -0.019 3.942 3.960 0.001 0.000 0.315 62 G HA3 -0.019 3.942 3.960 0.001 0.000 0.315 62 G C -1.476 173.465 174.900 0.068 0.000 1.284 62 G CA -0.954 44.189 45.100 0.073 0.000 0.985 62 G HN 0.440 nan 8.290 nan 0.000 0.504 63 K N -0.826 119.613 120.400 0.065 0.000 2.144 63 K HA 0.514 4.834 4.320 0.001 0.000 0.270 63 K C 0.255 176.883 176.600 0.047 0.000 1.005 63 K CA -0.230 56.090 56.287 0.055 0.000 0.932 63 K CB 1.817 34.349 32.500 0.053 0.000 1.021 63 K HN 0.771 nan 8.250 nan 0.000 0.462 64 c N 3.814 122.422 118.600 0.015 0.000 2.499 64 c HA 0.338 4.908 4.570 0.001 0.000 0.386 64 c C -0.006 174.106 174.090 0.036 0.000 1.293 64 c CA -0.327 55.998 56.329 -0.006 0.000 1.884 64 c CB -0.733 41.743 42.510 -0.056 0.000 2.509 64 c HN 0.790 nan 8.230 nan 0.000 0.566 65 R N 0.000 120.551 120.500 0.085 0.000 0.000 65 R HA 0.000 4.341 4.340 0.001 0.000 0.000 65 R CA 0.000 56.149 56.100 0.082 0.000 0.000 65 R CB 0.000 30.363 30.300 0.106 0.000 0.000 65 R HN 0.000 nan 8.270 nan 0.000 0.000