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 3abl_1_U DATA FIRST_RESID 11 DATA SEQUENCE YQTAPFDSRF PNQNQTRNcW QNYLDFHRcE KAMTAKGGDV SVcEWYRRVY DATA SEQUENCE KSLcPISWVS TWDDRRAEGT FPGKI 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.000 11 Y C 0.000 175.904 175.900 0.006 0.000 0.000 11 Y CA 0.000 58.132 58.100 0.054 0.000 0.000 11 Y CB 0.000 38.482 38.460 0.036 0.000 0.000 12 Q N 2.465 122.129 119.800 -0.227 0.000 1.990 12 Q HA 0.168 4.508 4.340 0.000 0.000 0.195 12 Q C 0.204 175.979 176.000 -0.375 0.000 0.977 12 Q CA 1.225 56.916 55.803 -0.187 0.000 0.828 12 Q CB 0.436 29.090 28.738 -0.140 0.000 0.896 12 Q HN 0.592 nan 8.270 nan 0.000 0.447 13 T N -1.261 112.887 114.554 -0.678 0.000 2.754 13 T HA 0.563 4.913 4.350 0.000 0.000 0.296 13 T C -1.717 172.541 174.700 -0.737 0.000 1.205 13 T CA -0.311 61.431 62.100 -0.597 0.000 1.009 13 T CB 1.456 70.206 68.868 -0.197 0.000 1.368 13 T HN 0.265 nan 8.240 nan 0.000 0.509 14 A N 3.149 125.795 122.820 -0.288 0.000 2.545 14 A HA 0.509 4.829 4.320 0.000 0.000 0.253 14 A C -2.152 175.415 177.584 -0.030 0.000 1.074 14 A CA -0.537 51.428 52.037 -0.120 0.000 0.760 14 A CB -0.878 18.121 19.000 -0.002 0.000 1.005 14 A HN 0.589 nan 8.150 nan 0.000 0.506 15 P HA 0.167 nan 4.420 nan 0.000 0.272 15 P C 0.080 177.495 177.300 0.192 0.000 1.230 15 P CA -0.414 62.777 63.100 0.153 0.000 0.788 15 P CB 0.241 32.087 31.700 0.245 0.000 0.949 16 F N 1.527 121.531 119.950 0.090 0.000 2.623 16 F HA -0.040 4.487 4.527 0.000 0.000 0.381 16 F C 0.511 176.400 175.800 0.149 0.000 1.081 16 F CA 0.810 58.875 58.000 0.107 0.000 1.293 16 F CB 0.190 39.236 39.000 0.076 0.000 1.006 16 F HN 0.172 nan 8.300 nan 0.000 0.578 17 D N 4.253 124.173 120.400 -0.801 0.000 2.469 17 D HA 0.092 4.732 4.640 0.000 0.000 0.251 17 D C 0.737 176.523 176.300 -0.857 0.000 1.173 17 D CA 0.125 53.840 54.000 -0.475 0.000 0.882 17 D CB 1.700 42.528 40.800 0.046 0.000 1.129 17 D HN 0.610 nan 8.370 nan 0.000 0.549 18 S N 3.793 119.108 115.700 -0.642 0.000 2.462 18 S HA -0.204 4.266 4.470 0.000 0.000 0.243 18 S C 1.484 175.935 174.600 -0.249 0.000 1.003 18 S CA 0.831 58.869 58.200 -0.269 0.000 0.970 18 S CB -0.087 63.135 63.200 0.037 0.000 0.762 18 S HN 0.521 nan 8.310 nan 0.000 0.510 19 R N -0.426 119.828 120.500 -0.410 0.000 2.193 19 R HA 0.209 4.549 4.340 0.000 0.000 0.213 19 R C -0.245 175.554 176.300 -0.835 0.000 1.055 19 R CA 0.770 56.462 56.100 -0.679 0.000 0.995 19 R CB -0.067 29.593 30.300 -1.066 0.000 0.893 19 R HN 0.542 nan 8.270 nan 0.000 0.459 20 F N 0.449 120.348 119.950 -0.084 0.000 2.584 20 F HA 0.302 4.829 4.527 0.000 0.000 0.328 20 F C -1.795 173.978 175.800 -0.047 0.000 1.407 20 F CA -1.914 56.067 58.000 -0.031 0.000 1.145 20 F CB 1.691 40.692 39.000 0.001 0.000 1.440 20 F HN -0.144 nan 8.300 nan 0.000 0.580 21 P HA 0.046 nan 4.420 nan 0.000 0.251 21 P C -0.169 177.275 177.300 0.240 0.000 1.223 21 P CA 0.662 63.910 63.100 0.245 0.000 0.796 21 P CB 0.459 32.303 31.700 0.240 0.000 1.068 22 N N -0.286 118.529 118.700 0.191 0.000 2.530 22 N HA 0.172 4.912 4.740 0.000 0.000 0.283 22 N C 1.304 176.898 175.510 0.139 0.000 1.238 22 N CA -0.570 52.570 53.050 0.151 0.000 0.971 22 N CB 0.567 39.131 38.487 0.128 0.000 1.195 22 N HN -0.087 nan 8.380 nan 0.000 0.583 23 Q N -0.088 119.776 119.800 0.108 0.000 2.124 23 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 23 Q C 0.016 176.071 176.000 0.092 0.000 0.977 23 Q CA 0.974 56.831 55.803 0.091 0.000 0.850 23 Q CB -0.094 28.686 28.738 0.070 0.000 0.901 23 Q HN 0.368 nan 8.270 nan 0.000 0.429 24 N N 1.147 119.908 118.700 0.101 0.000 2.416 24 N HA -0.055 4.685 4.740 0.000 0.000 0.265 24 N C -0.146 175.437 175.510 0.122 0.000 1.195 24 N CA 0.423 53.537 53.050 0.106 0.000 0.943 24 N CB 0.743 39.293 38.487 0.105 0.000 1.115 24 N HN 0.113 nan 8.380 nan 0.000 0.481 25 Q N 1.989 121.848 119.800 0.099 0.000 2.179 25 Q HA 0.107 4.447 4.340 0.000 0.000 0.213 25 Q C 0.902 176.937 176.000 0.059 0.000 0.833 25 Q CA 0.044 55.885 55.803 0.064 0.000 0.990 25 Q CB 0.302 29.066 28.738 0.043 0.000 1.132 25 Q HN 0.589 nan 8.270 nan 0.000 0.493 26 T N 0.736 115.375 114.554 0.142 0.000 2.720 26 T HA -0.196 4.154 4.350 0.000 0.000 0.268 26 T C 1.829 176.666 174.700 0.228 0.000 1.037 26 T CA 1.670 63.935 62.100 0.276 0.000 1.144 26 T CB 0.051 69.070 68.868 0.252 0.000 0.864 26 T HN 0.233 nan 8.240 nan 0.000 0.444 27 R N 0.958 121.504 120.500 0.077 0.000 2.193 27 R HA 0.081 4.421 4.340 0.000 0.000 0.213 27 R C 2.324 178.421 176.300 -0.337 0.000 1.055 27 R CA 0.651 56.790 56.100 0.065 0.000 0.995 27 R CB -0.219 30.193 30.300 0.188 0.000 0.893 27 R HN 0.173 nan 8.270 nan 0.000 0.459 28 N N 0.448 118.684 118.700 -0.773 0.000 2.058 28 N HA -0.212 4.528 4.740 0.000 0.000 0.191 28 N C 1.775 177.181 175.510 -0.172 0.000 1.037 28 N CA 1.617 54.090 53.050 -0.960 0.000 0.848 28 N CB -0.764 37.345 38.487 -0.630 0.000 1.021 28 N HN 0.361 nan 8.380 nan 0.000 0.422 29 c N 0.914 119.557 118.600 0.070 0.000 2.393 29 c HA -0.132 4.438 4.570 0.000 0.000 0.276 29 c C 2.624 176.983 174.090 0.447 0.000 1.215 29 c CA 1.213 57.733 56.329 0.317 0.000 1.743 29 c CB -1.870 40.894 42.510 0.422 0.000 2.044 29 c HN 0.685 nan 8.230 nan 0.000 0.464 30 W N 0.806 122.233 121.300 0.211 0.000 2.335 30 W HA -0.204 4.456 4.660 0.000 0.000 0.311 30 W C 2.422 178.977 176.519 0.061 0.000 1.213 30 W CA 1.865 59.248 57.345 0.063 0.000 1.274 30 W CB -0.694 28.763 29.460 -0.004 0.000 1.148 30 W HN 0.498 nan 8.180 nan 0.000 0.498 31 Q N 0.974 120.809 119.800 0.059 0.000 2.167 31 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 31 Q C 1.829 177.828 176.000 -0.002 0.000 0.970 31 Q CA 1.852 57.627 55.803 -0.048 0.000 0.855 31 Q CB -0.855 27.997 28.738 0.189 0.000 0.911 31 Q HN 0.223 nan 8.270 nan 0.000 0.438 32 N N -0.988 117.795 118.700 0.139 0.000 2.270 32 N HA -0.139 4.601 4.740 0.000 0.000 0.181 32 N C 1.398 177.071 175.510 0.272 0.000 1.016 32 N CA 1.017 54.228 53.050 0.270 0.000 0.870 32 N CB -0.176 38.512 38.487 0.336 0.000 0.979 32 N HN 0.344 nan 8.380 nan 0.000 0.431 33 Y N 2.091 122.415 120.300 0.040 0.000 2.114 33 Y HA -0.100 4.450 4.550 0.000 0.000 0.284 33 Y C 2.369 178.185 175.900 -0.140 0.000 1.143 33 Y CA 1.271 59.270 58.100 -0.167 0.000 1.135 33 Y CB -0.502 37.804 38.460 -0.256 0.000 0.980 33 Y HN -0.077 nan 8.280 nan 0.000 0.499 34 L N 0.027 121.108 121.223 -0.237 0.000 1.971 34 L HA -0.321 4.019 4.340 0.000 0.000 0.215 34 L C 2.207 178.901 176.870 -0.293 0.000 1.072 34 L CA 1.882 56.507 54.840 -0.359 0.000 0.758 34 L CB -0.710 41.008 42.059 -0.568 0.000 0.889 34 L HN 0.256 nan 8.230 nan 0.000 0.433 35 D N -0.557 119.666 120.400 -0.295 0.000 2.133 35 D HA -0.259 4.381 4.640 0.000 0.000 0.195 35 D C 1.843 177.801 176.300 -0.570 0.000 0.997 35 D CA 1.335 55.029 54.000 -0.510 0.000 0.840 35 D CB -0.342 40.009 40.800 -0.749 0.000 0.947 35 D HN 0.247 nan 8.370 nan 0.000 0.452 36 F N 0.932 120.624 119.950 -0.430 0.000 2.102 36 F HA -0.184 4.343 4.527 0.000 0.000 0.298 36 F C 2.224 177.762 175.800 -0.437 0.000 1.105 36 F CA 1.734 59.550 58.000 -0.306 0.000 1.239 36 F CB -0.446 38.463 39.000 -0.151 0.000 0.991 36 F HN 0.049 nan 8.300 nan 0.000 0.474 37 H N -0.759 118.003 119.070 -0.514 0.000 2.436 37 H HA 0.094 4.650 4.556 0.000 0.000 0.294 37 H C 2.290 177.351 175.328 -0.446 0.000 1.048 37 H CA 1.272 56.962 56.048 -0.597 0.000 1.353 37 H CB -0.066 29.353 29.762 -0.571 0.000 1.414 37 H HN 0.162 nan 8.280 nan 0.000 0.536 38 R N -0.271 120.061 120.500 -0.281 0.000 2.073 38 R HA -0.142 4.198 4.340 0.000 0.000 0.234 38 R C 2.490 178.643 176.300 -0.245 0.000 1.134 38 R CA 1.260 57.225 56.100 -0.226 0.000 0.952 38 R CB -0.903 29.276 30.300 -0.202 0.000 0.850 38 R HN 0.332 nan 8.270 nan 0.000 0.433 39 c N 1.574 119.988 118.600 -0.310 0.000 2.359 39 c HA -0.196 4.374 4.570 0.000 0.000 0.279 39 c C 2.397 176.329 174.090 -0.265 0.000 1.191 39 c CA 1.397 57.578 56.329 -0.248 0.000 1.764 39 c CB -0.866 41.525 42.510 -0.199 0.000 2.026 39 c HN 0.512 nan 8.230 nan 0.000 0.442 40 E N 0.159 120.086 120.200 -0.455 0.000 2.108 40 E HA -0.330 4.020 4.350 0.000 0.000 0.203 40 E C 2.123 178.583 176.600 -0.232 0.000 1.022 40 E CA 2.207 58.363 56.400 -0.406 0.000 0.823 40 E CB -0.244 29.073 29.700 -0.640 0.000 0.744 40 E HN 0.843 nan 8.360 nan 0.000 0.456 41 K N 0.254 120.527 120.400 -0.212 0.000 2.116 41 K HA 0.061 4.381 4.320 0.000 0.000 0.203 41 K C 2.052 178.592 176.600 -0.101 0.000 1.052 41 K CA 1.114 57.321 56.287 -0.133 0.000 0.952 41 K CB -0.070 32.362 32.500 -0.113 0.000 0.729 41 K HN 0.041 nan 8.250 nan 0.000 0.446 42 A N 1.229 123.984 122.820 -0.108 0.000 1.933 42 A HA -0.096 4.224 4.320 0.000 0.000 0.218 42 A C 2.112 179.658 177.584 -0.063 0.000 1.175 42 A CA 1.523 53.514 52.037 -0.077 0.000 0.628 42 A CB -0.466 18.488 19.000 -0.075 0.000 0.814 42 A HN 0.303 nan 8.150 nan 0.000 0.444 43 M N -0.187 119.369 119.600 -0.074 0.000 2.062 43 M HA -0.088 4.392 4.480 0.000 0.000 0.259 43 M C 2.268 178.539 176.300 -0.048 0.000 1.076 43 M CA 2.282 57.551 55.300 -0.052 0.000 1.122 43 M CB -2.195 30.375 32.600 -0.050 0.000 1.312 43 M HN 0.467 nan 8.290 nan 0.000 0.412 44 T N 1.118 115.636 114.554 -0.060 0.000 2.737 44 T HA -0.135 4.215 4.350 0.000 0.000 0.269 44 T C 1.881 176.558 174.700 -0.038 0.000 1.040 44 T CA 1.567 63.639 62.100 -0.047 0.000 1.142 44 T CB -0.705 68.131 68.868 -0.053 0.000 0.861 44 T HN 0.445 nan 8.240 nan 0.000 0.456 45 A N 2.941 125.735 122.820 -0.042 0.000 1.836 45 A HA -0.193 4.127 4.320 0.000 0.000 0.215 45 A C 2.061 179.629 177.584 -0.026 0.000 1.214 45 A CA 1.534 53.551 52.037 -0.033 0.000 0.636 45 A CB -0.544 18.434 19.000 -0.035 0.000 0.847 45 A HN 0.441 nan 8.150 nan 0.000 0.451 46 K N 0.020 120.405 120.400 -0.025 0.000 2.633 46 K HA 0.041 4.361 4.320 0.000 0.000 0.193 46 K C 0.875 177.465 176.600 -0.016 0.000 1.033 46 K CA 0.667 56.942 56.287 -0.019 0.000 0.980 46 K CB -1.111 31.378 32.500 -0.018 0.000 0.800 46 K HN 0.984 nan 8.250 nan 0.000 0.493 47 G N 1.658 110.448 108.800 -0.018 0.000 2.370 47 G HA2 -0.239 3.721 3.960 0.000 0.000 0.293 47 G HA3 -0.239 3.721 3.960 0.000 0.000 0.293 47 G C 0.298 175.191 174.900 -0.012 0.000 0.992 47 G CA 0.265 45.356 45.100 -0.014 0.000 1.247 47 G HN 0.542 nan 8.290 nan 0.000 0.505 48 G N -0.800 107.992 108.800 -0.014 0.000 3.075 48 G HA2 0.604 4.564 3.960 0.000 0.000 0.253 48 G HA3 0.604 4.564 3.960 0.000 0.000 0.253 48 G C -0.893 174.002 174.900 -0.008 0.000 1.353 48 G CA -0.001 45.094 45.100 -0.009 0.000 1.051 48 G HN 0.406 nan 8.290 nan 0.000 0.553 49 D N -0.339 120.060 120.400 -0.002 0.000 2.412 49 D HA 0.243 4.883 4.640 0.000 0.000 0.224 49 D C 1.514 177.819 176.300 0.008 0.000 1.093 49 D CA -0.570 53.432 54.000 0.003 0.000 0.850 49 D CB 1.291 42.096 40.800 0.009 0.000 1.046 49 D HN 0.002 nan 8.370 nan 0.000 0.507 50 V N 3.371 123.284 119.914 -0.002 0.000 2.680 50 V HA -0.325 3.795 4.120 0.000 0.000 0.267 50 V C 2.259 178.384 176.094 0.052 0.000 1.137 50 V CA 2.458 64.757 62.300 -0.002 0.000 1.143 50 V CB -0.771 31.043 31.823 -0.014 0.000 0.711 50 V HN 0.735 nan 8.190 nan 0.000 0.490 51 S N -0.162 115.569 115.700 0.052 0.000 2.489 51 S HA -0.079 4.391 4.470 0.000 0.000 0.228 51 S C 1.854 176.504 174.600 0.084 0.000 0.995 51 S CA 1.040 59.281 58.200 0.068 0.000 0.934 51 S CB -0.030 63.195 63.200 0.042 0.000 0.771 51 S HN 0.706 nan 8.310 nan 0.000 0.522 52 V N -0.537 119.424 119.914 0.077 0.000 3.078 52 V HA 0.017 4.137 4.120 0.000 0.000 0.265 52 V C 2.013 178.205 176.094 0.163 0.000 1.122 52 V CA 1.044 63.397 62.300 0.088 0.000 1.141 52 V CB -1.836 30.027 31.823 0.067 0.000 0.735 52 V HN 0.676 nan 8.190 nan 0.000 0.498 53 c N 0.329 119.060 118.600 0.218 0.000 2.594 53 c HA 0.159 4.729 4.570 0.000 0.000 0.265 53 c C 2.467 176.848 174.090 0.486 0.000 1.351 53 c CA 0.606 57.180 56.329 0.409 0.000 1.744 53 c CB -0.614 42.044 42.510 0.247 0.000 1.890 53 c HN 0.767 nan 8.230 nan 0.000 0.551 54 E N 1.266 121.627 120.200 0.267 0.000 2.118 54 E HA -0.230 4.120 4.350 0.000 0.000 0.195 54 E C 1.981 178.578 176.600 -0.006 0.000 0.992 54 E CA 1.467 57.927 56.400 0.101 0.000 0.804 54 E CB -0.487 29.230 29.700 0.028 0.000 0.741 54 E HN 0.746 nan 8.360 nan 0.000 0.458 55 W N 0.558 121.771 121.300 -0.144 0.000 2.317 55 W HA -0.333 4.327 4.660 0.000 0.000 0.318 55 W C 1.404 177.802 176.519 -0.201 0.000 1.227 55 W CA 2.090 59.288 57.345 -0.245 0.000 1.269 55 W CB -0.838 28.417 29.460 -0.343 0.000 1.155 55 W HN 0.225 nan 8.180 nan 0.000 0.484 56 Y N 0.241 120.617 120.300 0.127 0.000 2.256 56 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 56 Y C 2.879 178.661 175.900 -0.196 0.000 1.155 56 Y CA 2.197 60.332 58.100 0.058 0.000 1.203 56 Y CB -1.048 37.589 38.460 0.295 0.000 0.980 56 Y HN -0.052 nan 8.280 nan 0.000 0.530 57 R N 0.250 120.553 120.500 -0.327 0.000 2.092 57 R HA -0.121 4.219 4.340 0.000 0.000 0.231 57 R C 2.239 178.012 176.300 -0.877 0.000 1.119 57 R CA 0.856 56.358 56.100 -0.998 0.000 0.970 57 R CB 0.076 29.582 30.300 -1.323 0.000 0.864 57 R HN 0.163 nan 8.270 nan 0.000 0.440 58 R N 0.067 120.139 120.500 -0.714 0.000 2.066 58 R HA -0.059 4.281 4.340 0.000 0.000 0.232 58 R C 2.299 178.254 176.300 -0.576 0.000 1.131 58 R CA 1.049 56.672 56.100 -0.796 0.000 0.955 58 R CB -0.991 28.565 30.300 -1.241 0.000 0.851 58 R HN 0.122 nan 8.270 nan 0.000 0.432 59 V N 1.640 121.227 119.914 -0.546 0.000 2.231 59 V HA -0.319 3.801 4.120 0.000 0.000 0.250 59 V C 2.378 178.452 176.094 -0.034 0.000 1.058 59 V CA 2.324 64.485 62.300 -0.233 0.000 1.022 59 V CB -0.956 30.715 31.823 -0.254 0.000 0.640 59 V HN 0.369 nan 8.190 nan 0.000 0.445 60 Y N 1.146 121.426 120.300 -0.032 0.000 2.293 60 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 60 Y C 2.231 178.165 175.900 0.057 0.000 1.137 60 Y CA 1.255 59.412 58.100 0.094 0.000 1.202 60 Y CB -0.786 37.811 38.460 0.228 0.000 0.990 60 Y HN 0.120 nan 8.280 nan 0.000 0.537 61 K N 0.303 120.521 120.400 -0.303 0.000 2.103 61 K HA -0.075 4.245 4.320 0.000 0.000 0.204 61 K C 2.299 178.853 176.600 -0.077 0.000 1.052 61 K CA 1.223 57.377 56.287 -0.221 0.000 0.945 61 K CB -0.210 32.050 32.500 -0.400 0.000 0.722 61 K HN 0.318 nan 8.250 nan 0.000 0.443 62 S N 1.435 117.089 115.700 -0.076 0.000 2.370 62 S HA -0.072 4.398 4.470 0.000 0.000 0.226 62 S C 1.919 176.515 174.600 -0.006 0.000 1.033 62 S CA 1.119 59.312 58.200 -0.011 0.000 1.011 62 S CB -0.057 63.172 63.200 0.050 0.000 0.852 62 S HN 0.206 nan 8.310 nan 0.000 0.457 63 L N -0.041 121.196 121.223 0.023 0.000 2.316 63 L HA 0.161 4.501 4.340 0.000 0.000 0.207 63 L C 0.457 177.306 176.870 -0.035 0.000 1.070 63 L CA -0.017 54.828 54.840 0.009 0.000 0.820 63 L CB -0.103 41.987 42.059 0.053 0.000 0.992 63 L HN 0.252 nan 8.230 nan 0.000 0.466 64 c N 1.225 119.854 118.600 0.048 0.000 2.514 64 c HA 0.322 4.892 4.570 0.000 0.000 0.392 64 c C -1.739 172.228 174.090 -0.206 0.000 1.294 64 c CA -1.369 54.945 56.329 -0.025 0.000 1.957 64 c CB 0.207 42.873 42.510 0.259 0.000 2.541 64 c HN 0.077 nan 8.230 nan 0.000 0.569 65 P HA 0.086 nan 4.420 nan 0.000 0.266 65 P C 0.801 177.962 177.300 -0.232 0.000 1.193 65 P CA 0.307 63.109 63.100 -0.497 0.000 0.770 65 P CB 0.417 31.537 31.700 -0.967 0.000 0.836 66 I N 1.226 121.717 120.570 -0.133 0.000 2.226 66 I HA -0.277 3.893 4.170 0.000 0.000 0.245 66 I C 2.239 178.336 176.117 -0.033 0.000 1.100 66 I CA 2.101 63.377 61.300 -0.040 0.000 1.374 66 I CB -0.584 37.398 38.000 -0.029 0.000 1.057 66 I HN 0.424 nan 8.210 nan 0.000 0.413 67 S N 0.047 115.720 115.700 -0.044 0.000 2.399 67 S HA -0.190 4.280 4.470 0.000 0.000 0.231 67 S C 1.712 176.306 174.600 -0.010 0.000 1.022 67 S CA 0.617 58.819 58.200 0.002 0.000 0.983 67 S CB -0.662 62.560 63.200 0.037 0.000 0.803 67 S HN 0.451 nan 8.310 nan 0.000 0.480 68 W N 1.739 122.787 121.300 -0.420 0.000 2.379 68 W HA 0.142 4.802 4.660 0.000 0.000 0.307 68 W C 2.623 178.547 176.519 -0.992 0.000 1.200 68 W CA -0.148 56.657 57.345 -0.901 0.000 1.297 68 W CB -1.320 27.526 29.460 -1.023 0.000 1.140 68 W HN 0.154 nan 8.180 nan 0.000 0.507 69 V N 0.030 119.802 119.914 -0.237 0.000 2.343 69 V HA -0.311 3.809 4.120 0.000 0.000 0.247 69 V C 2.468 178.610 176.094 0.080 0.000 1.051 69 V CA 2.301 64.615 62.300 0.022 0.000 1.036 69 V CB -1.429 30.564 31.823 0.283 0.000 0.654 69 V HN 0.271 nan 8.190 nan 0.000 0.451 70 S N -0.555 115.165 115.700 0.033 0.000 2.368 70 S HA -0.207 4.263 4.470 0.000 0.000 0.224 70 S C 2.057 176.688 174.600 0.051 0.000 1.029 70 S CA 2.245 60.483 58.200 0.063 0.000 0.988 70 S CB -0.395 62.828 63.200 0.038 0.000 0.838 70 S HN 0.663 nan 8.310 nan 0.000 0.462 71 T N 0.964 115.502 114.554 -0.027 0.000 2.777 71 T HA -0.059 4.291 4.350 0.000 0.000 0.266 71 T C 1.323 176.117 174.700 0.157 0.000 1.040 71 T CA 1.236 63.334 62.100 -0.003 0.000 1.141 71 T CB -0.345 68.447 68.868 -0.127 0.000 0.868 71 T HN 0.533 nan 8.240 nan 0.000 0.444 72 W N 1.937 123.258 121.300 0.035 0.000 2.388 72 W HA 0.027 4.687 4.660 0.000 0.000 0.294 72 W C 1.990 178.533 176.519 0.040 0.000 1.212 72 W CA 0.143 57.528 57.345 0.066 0.000 1.271 72 W CB -1.103 28.221 29.460 -0.227 0.000 1.126 72 W HN 0.298 nan 8.180 nan 0.000 0.535 73 D N 0.263 120.829 120.400 0.276 0.000 2.097 73 D HA -0.160 4.480 4.640 0.000 0.000 0.195 73 D C 1.534 177.900 176.300 0.110 0.000 0.989 73 D CA 1.629 55.728 54.000 0.165 0.000 0.827 73 D CB -0.551 40.366 40.800 0.195 0.000 0.966 73 D HN 0.033 nan 8.370 nan 0.000 0.456 74 D N 0.398 120.871 120.400 0.122 0.000 2.106 74 D HA -0.131 4.509 4.640 0.000 0.000 0.191 74 D C 2.202 178.567 176.300 0.110 0.000 0.997 74 D CA 0.900 54.958 54.000 0.097 0.000 0.834 74 D CB -0.192 40.658 40.800 0.083 0.000 0.956 74 D HN 0.177 nan 8.370 nan 0.000 0.448 75 R N 0.128 120.729 120.500 0.169 0.000 2.092 75 R HA 0.047 4.387 4.340 0.000 0.000 0.231 75 R C 2.429 178.835 176.300 0.177 0.000 1.119 75 R CA 0.754 56.973 56.100 0.198 0.000 0.970 75 R CB -0.035 30.447 30.300 0.303 0.000 0.864 75 R HN 0.147 nan 8.270 nan 0.000 0.440 76 R N 0.226 120.791 120.500 0.108 0.000 2.096 76 R HA -0.086 4.254 4.340 0.000 0.000 0.235 76 R C 2.251 178.560 176.300 0.014 0.000 1.127 76 R CA 1.430 57.524 56.100 -0.010 0.000 0.968 76 R CB -0.313 29.840 30.300 -0.245 0.000 0.861 76 R HN 0.205 nan 8.270 nan 0.000 0.440 77 A N 0.945 123.782 122.820 0.027 0.000 2.015 77 A HA -0.183 4.137 4.320 0.000 0.000 0.219 77 A C 1.932 179.538 177.584 0.038 0.000 1.163 77 A CA 1.327 53.381 52.037 0.029 0.000 0.646 77 A CB -0.283 18.738 19.000 0.036 0.000 0.806 77 A HN 0.445 nan 8.150 nan 0.000 0.448 78 E N -0.971 119.262 120.200 0.055 0.000 2.385 78 E HA 0.210 4.560 4.350 0.000 0.000 0.194 78 E C 1.102 177.733 176.600 0.051 0.000 1.013 78 E CA 0.696 57.127 56.400 0.052 0.000 0.866 78 E CB -0.210 29.524 29.700 0.058 0.000 0.832 78 E HN 0.698 nan 8.360 nan 0.000 0.500 79 G N 0.929 109.766 108.800 0.062 0.000 2.136 79 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 79 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 79 G C 0.693 175.641 174.900 0.080 0.000 0.989 79 G CA 0.749 45.886 45.100 0.062 0.000 0.682 79 G HN 0.444 nan 8.290 nan 0.000 0.522 80 T N -2.552 112.068 114.554 0.110 0.000 3.182 80 T HA 0.516 4.866 4.350 0.000 0.000 0.277 80 T C 0.442 175.227 174.700 0.141 0.000 1.013 80 T CA -0.151 62.008 62.100 0.098 0.000 0.900 80 T CB 0.169 69.082 68.868 0.074 0.000 1.098 80 T HN 0.825 nan 8.240 nan 0.000 0.543 81 F N 4.845 124.815 119.950 0.033 0.000 2.467 81 F HA 0.413 4.940 4.527 0.000 0.000 0.362 81 F C -1.297 174.525 175.800 0.037 0.000 1.090 81 F CA -2.207 55.820 58.000 0.045 0.000 1.202 81 F CB 1.386 40.406 39.000 0.033 0.000 1.113 81 F HN -0.088 nan 8.300 nan 0.000 0.541 82 P HA 0.145 nan 4.420 nan 0.000 0.240 82 P C 0.413 177.535 177.300 -0.296 0.000 1.190 82 P CA 0.255 63.180 63.100 -0.291 0.000 0.781 82 P CB 0.109 31.653 31.700 -0.260 0.000 0.931 83 G N 0.764 109.185 108.800 -0.630 0.000 2.503 83 G HA2 0.213 4.173 3.960 0.000 0.000 0.257 83 G HA3 0.213 4.173 3.960 0.000 0.000 0.257 83 G C -0.699 174.243 174.900 0.070 0.000 1.214 83 G CA -0.418 44.583 45.100 -0.164 0.000 0.839 83 G HN 0.038 nan 8.290 nan 0.000 0.559 84 K N 1.172 121.608 120.400 0.059 0.000 2.285 84 K HA 0.440 4.760 4.320 0.000 0.000 0.286 84 K C -0.104 176.515 176.600 0.032 0.000 1.072 84 K CA -0.183 56.132 56.287 0.047 0.000 0.913 84 K CB 0.312 32.822 32.500 0.017 0.000 1.067 84 K HN 0.368 nan 8.250 nan 0.000 0.479 85 I N 0.000 120.591 120.570 0.036 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 85 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494