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_H 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 0.000 175.902 175.900 0.004 0.000 0.000 11 Y CA 0.000 58.130 58.100 0.050 0.000 0.000 11 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 12 Q N 2.170 121.741 119.800 -0.382 0.000 2.385 12 Q HA 0.279 4.619 4.340 -0.000 0.000 0.195 12 Q C 0.015 175.737 176.000 -0.464 0.000 0.977 12 Q CA 0.820 56.464 55.803 -0.266 0.000 0.856 12 Q CB 0.939 29.573 28.738 -0.173 0.000 0.986 12 Q HN 0.620 nan 8.270 nan 0.000 0.558 13 T N -1.197 112.954 114.554 -0.672 0.000 2.696 13 T HA 0.632 4.982 4.350 -0.000 0.000 0.291 13 T C -1.659 172.626 174.700 -0.693 0.000 1.095 13 T CA -0.395 61.339 62.100 -0.610 0.000 1.026 13 T CB 1.310 70.056 68.868 -0.204 0.000 1.390 13 T HN 0.251 nan 8.240 nan 0.000 0.513 14 A N 3.278 125.957 122.820 -0.236 0.000 2.524 14 A HA 0.535 4.855 4.320 -0.000 0.000 0.250 14 A C -1.954 175.648 177.584 0.030 0.000 1.078 14 A CA -0.696 51.317 52.037 -0.041 0.000 0.761 14 A CB -0.589 18.451 19.000 0.065 0.000 1.012 14 A HN 0.636 nan 8.150 nan 0.000 0.500 15 P HA 0.237 nan 4.420 nan 0.000 0.276 15 P C -0.115 177.319 177.300 0.224 0.000 1.261 15 P CA -0.583 62.627 63.100 0.184 0.000 0.800 15 P CB 0.421 32.264 31.700 0.238 0.000 1.066 16 F N 1.341 121.357 119.950 0.111 0.000 2.623 16 F HA 0.003 4.530 4.527 -0.000 0.000 0.383 16 F C 0.327 176.219 175.800 0.154 0.000 1.077 16 F CA 0.524 58.595 58.000 0.118 0.000 1.268 16 F CB 0.133 39.183 39.000 0.083 0.000 1.053 16 F HN 0.152 nan 8.300 nan 0.000 0.571 17 D N 4.386 124.423 120.400 -0.604 0.000 2.481 17 D HA 0.111 4.751 4.640 -0.000 0.000 0.246 17 D C 0.625 176.408 176.300 -0.863 0.000 1.109 17 D CA -0.134 53.601 54.000 -0.442 0.000 0.845 17 D CB 1.769 42.601 40.800 0.054 0.000 1.160 17 D HN 0.595 nan 8.370 nan 0.000 0.534 18 S N 3.580 118.848 115.700 -0.720 0.000 2.500 18 S HA -0.126 4.344 4.470 -0.000 0.000 0.239 18 S C 1.419 175.827 174.600 -0.320 0.000 0.989 18 S CA 0.496 58.424 58.200 -0.454 0.000 0.951 18 S CB -0.098 63.068 63.200 -0.056 0.000 0.759 18 S HN 0.514 nan 8.310 nan 0.000 0.523 19 R N -0.195 120.043 120.500 -0.436 0.000 2.275 19 R HA 0.235 4.575 4.340 -0.000 0.000 0.199 19 R C -0.499 175.274 176.300 -0.878 0.000 0.989 19 R CA 0.561 56.262 56.100 -0.666 0.000 1.016 19 R CB -0.051 29.668 30.300 -0.969 0.000 0.918 19 R HN 0.506 nan 8.270 nan 0.000 0.473 20 F N 0.634 120.538 119.950 -0.077 0.000 2.769 20 F HA 0.295 4.822 4.527 -0.000 0.000 0.358 20 F C -1.843 173.952 175.800 -0.009 0.000 1.285 20 F CA -1.888 56.109 58.000 -0.005 0.000 1.199 20 F CB 1.911 40.929 39.000 0.030 0.000 1.558 20 F HN -0.167 nan 8.300 nan 0.000 0.583 21 P HA 0.062 nan 4.420 nan 0.000 0.251 21 P C -0.253 177.202 177.300 0.259 0.000 1.223 21 P CA 0.563 63.823 63.100 0.267 0.000 0.796 21 P CB 0.539 32.388 31.700 0.249 0.000 1.068 22 N N -0.148 118.675 118.700 0.205 0.000 2.671 22 N HA 0.177 4.917 4.740 -0.000 0.000 0.303 22 N C 1.311 176.909 175.510 0.146 0.000 1.277 22 N CA -0.544 52.601 53.050 0.158 0.000 0.933 22 N CB 0.607 39.175 38.487 0.135 0.000 1.190 22 N HN -0.093 nan 8.380 nan 0.000 0.600 23 Q N -0.105 119.762 119.800 0.112 0.000 2.119 23 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 23 Q C 0.033 176.091 176.000 0.096 0.000 0.972 23 Q CA 0.946 56.805 55.803 0.094 0.000 0.847 23 Q CB -0.070 28.711 28.738 0.071 0.000 0.903 23 Q HN 0.365 nan 8.270 nan 0.000 0.433 24 N N 1.073 119.836 118.700 0.104 0.000 2.405 24 N HA -0.044 4.696 4.740 -0.000 0.000 0.260 24 N C -0.108 175.476 175.510 0.122 0.000 1.152 24 N CA 0.316 53.430 53.050 0.107 0.000 0.948 24 N CB 0.811 39.361 38.487 0.104 0.000 1.111 24 N HN 0.089 nan 8.380 nan 0.000 0.485 25 Q N 2.032 121.891 119.800 0.099 0.000 2.247 25 Q HA 0.093 4.433 4.340 -0.000 0.000 0.204 25 Q C 0.886 176.914 176.000 0.046 0.000 0.872 25 Q CA 0.118 55.959 55.803 0.063 0.000 0.951 25 Q CB 0.258 29.026 28.738 0.051 0.000 1.099 25 Q HN 0.610 nan 8.270 nan 0.000 0.501 26 T N 0.653 115.286 114.554 0.131 0.000 2.720 26 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 26 T C 1.844 176.676 174.700 0.220 0.000 1.037 26 T CA 1.511 63.772 62.100 0.268 0.000 1.144 26 T CB 0.018 69.044 68.868 0.263 0.000 0.864 26 T HN 0.261 nan 8.240 nan 0.000 0.444 27 R N 1.076 121.620 120.500 0.073 0.000 2.148 27 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 27 R C 2.394 178.455 176.300 -0.399 0.000 1.088 27 R CA 0.941 57.064 56.100 0.038 0.000 0.985 27 R CB -0.243 30.151 30.300 0.157 0.000 0.880 27 R HN 0.198 nan 8.270 nan 0.000 0.451 28 N N 0.561 118.713 118.700 -0.914 0.000 2.018 28 N HA -0.241 4.499 4.740 -0.000 0.000 0.196 28 N C 1.833 177.238 175.510 -0.176 0.000 1.043 28 N CA 1.791 54.264 53.050 -0.963 0.000 0.856 28 N CB -0.882 37.228 38.487 -0.627 0.000 1.042 28 N HN 0.381 nan 8.380 nan 0.000 0.423 29 c N 0.860 119.492 118.600 0.053 0.000 2.393 29 c HA -0.121 4.449 4.570 -0.000 0.000 0.276 29 c C 2.645 177.008 174.090 0.455 0.000 1.215 29 c CA 1.276 57.780 56.329 0.291 0.000 1.743 29 c CB -1.896 40.818 42.510 0.339 0.000 2.044 29 c HN 0.688 nan 8.230 nan 0.000 0.464 30 W N 0.947 122.391 121.300 0.240 0.000 2.355 30 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 30 W C 2.382 178.945 176.519 0.074 0.000 1.206 30 W CA 1.869 59.273 57.345 0.099 0.000 1.284 30 W CB -0.756 28.722 29.460 0.030 0.000 1.145 30 W HN 0.504 nan 8.180 nan 0.000 0.502 31 Q N 1.093 120.918 119.800 0.042 0.000 2.079 31 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 31 Q C 1.908 177.883 176.000 -0.041 0.000 0.974 31 Q CA 2.059 57.816 55.803 -0.078 0.000 0.840 31 Q CB -0.905 27.931 28.738 0.164 0.000 0.898 31 Q HN 0.215 nan 8.270 nan 0.000 0.430 32 N N -0.867 117.902 118.700 0.115 0.000 2.244 32 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 32 N C 1.474 177.134 175.510 0.250 0.000 1.016 32 N CA 1.168 54.357 53.050 0.231 0.000 0.866 32 N CB -0.241 38.457 38.487 0.352 0.000 0.980 32 N HN 0.354 nan 8.380 nan 0.000 0.430 33 Y N 2.155 122.469 120.300 0.023 0.000 2.114 33 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 33 Y C 2.340 178.125 175.900 -0.192 0.000 1.143 33 Y CA 1.270 59.232 58.100 -0.229 0.000 1.135 33 Y CB -0.433 37.873 38.460 -0.258 0.000 0.980 33 Y HN -0.074 nan 8.280 nan 0.000 0.499 34 L N -0.106 120.955 121.223 -0.269 0.000 1.971 34 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 34 L C 2.221 178.906 176.870 -0.310 0.000 1.072 34 L CA 1.780 56.395 54.840 -0.374 0.000 0.758 34 L CB -0.830 40.912 42.059 -0.528 0.000 0.889 34 L HN 0.216 nan 8.230 nan 0.000 0.433 35 D N -0.245 119.956 120.400 -0.333 0.000 2.133 35 D HA -0.263 4.377 4.640 -0.000 0.000 0.192 35 D C 1.867 177.885 176.300 -0.471 0.000 1.001 35 D CA 1.470 55.148 54.000 -0.536 0.000 0.844 35 D CB -0.400 39.815 40.800 -0.975 0.000 0.944 35 D HN 0.247 nan 8.370 nan 0.000 0.447 36 F N 0.947 120.683 119.950 -0.357 0.000 2.095 36 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 36 F C 2.267 177.859 175.800 -0.347 0.000 1.104 36 F CA 1.766 59.650 58.000 -0.192 0.000 1.232 36 F CB -0.520 38.413 39.000 -0.112 0.000 0.987 36 F HN 0.061 nan 8.300 nan 0.000 0.475 37 H N -0.780 118.048 119.070 -0.404 0.000 2.470 37 H HA 0.084 4.640 4.556 -0.000 0.000 0.289 37 H C 2.313 177.394 175.328 -0.412 0.000 1.033 37 H CA 1.220 56.951 56.048 -0.528 0.000 1.331 37 H CB -0.061 29.383 29.762 -0.531 0.000 1.414 37 H HN 0.174 nan 8.280 nan 0.000 0.545 38 R N -0.319 120.028 120.500 -0.255 0.000 2.070 38 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 38 R C 2.558 178.732 176.300 -0.209 0.000 1.137 38 R CA 1.394 57.373 56.100 -0.201 0.000 0.945 38 R CB -0.795 29.392 30.300 -0.187 0.000 0.845 38 R HN 0.370 nan 8.270 nan 0.000 0.430 39 c N 1.401 119.851 118.600 -0.249 0.000 2.413 39 c HA -0.122 4.448 4.570 -0.000 0.000 0.276 39 c C 2.339 176.278 174.090 -0.251 0.000 1.236 39 c CA 1.115 57.334 56.329 -0.182 0.000 1.735 39 c CB -0.771 41.709 42.510 -0.048 0.000 2.031 39 c HN 0.474 nan 8.230 nan 0.000 0.474 40 E N 0.137 120.060 120.200 -0.462 0.000 2.085 40 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 40 E C 2.301 178.771 176.600 -0.217 0.000 0.994 40 E CA 1.386 57.545 56.400 -0.402 0.000 0.801 40 E CB -0.309 29.035 29.700 -0.593 0.000 0.743 40 E HN 0.670 nan 8.360 nan 0.000 0.453 41 K N 0.444 120.728 120.400 -0.193 0.000 2.025 41 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 41 K C 2.130 178.676 176.600 -0.091 0.000 1.049 41 K CA 1.122 57.337 56.287 -0.121 0.000 0.933 41 K CB -0.080 32.356 32.500 -0.106 0.000 0.714 41 K HN 0.044 nan 8.250 nan 0.000 0.438 42 A N 1.232 123.997 122.820 -0.093 0.000 1.873 42 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 42 A C 2.096 179.647 177.584 -0.055 0.000 1.186 42 A CA 1.444 53.442 52.037 -0.065 0.000 0.616 42 A CB -0.384 18.580 19.000 -0.060 0.000 0.823 42 A HN 0.259 nan 8.150 nan 0.000 0.442 43 M N -0.288 119.273 119.600 -0.065 0.000 2.108 43 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 43 M C 2.102 178.375 176.300 -0.045 0.000 1.066 43 M CA 2.045 57.315 55.300 -0.050 0.000 1.107 43 M CB -2.093 30.476 32.600 -0.053 0.000 1.356 43 M HN 0.387 nan 8.290 nan 0.000 0.406 44 T N 0.759 115.279 114.554 -0.056 0.000 2.942 44 T HA 0.119 4.469 4.350 -0.000 0.000 0.265 44 T C 1.809 176.488 174.700 -0.034 0.000 1.062 44 T CA 0.976 63.050 62.100 -0.043 0.000 1.139 44 T CB -0.134 68.705 68.868 -0.048 0.000 0.883 44 T HN 0.431 nan 8.240 nan 0.000 0.468 45 A N 2.658 125.455 122.820 -0.037 0.000 1.848 45 A HA -0.113 4.207 4.320 -0.000 0.000 0.211 45 A C 1.724 179.294 177.584 -0.023 0.000 1.225 45 A CA 1.118 53.138 52.037 -0.028 0.000 0.637 45 A CB -0.472 18.511 19.000 -0.030 0.000 0.867 45 A HN 0.321 nan 8.150 nan 0.000 0.463 46 K N 0.578 120.965 120.400 -0.023 0.000 2.809 46 K HA 0.028 4.348 4.320 -0.000 0.000 0.224 46 K C 0.797 177.388 176.600 -0.015 0.000 0.946 46 K CA 0.684 56.961 56.287 -0.017 0.000 1.059 46 K CB -1.653 30.837 32.500 -0.017 0.000 0.877 46 K HN 0.921 nan 8.250 nan 0.000 0.478 47 G N 1.355 110.145 108.800 -0.016 0.000 2.369 47 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.286 47 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.286 47 G C 0.391 175.283 174.900 -0.012 0.000 0.938 47 G CA 0.382 45.474 45.100 -0.013 0.000 1.271 47 G HN 0.558 nan 8.290 nan 0.000 0.488 48 G N -0.825 107.965 108.800 -0.015 0.000 3.075 48 G HA2 0.580 4.540 3.960 -0.000 0.000 0.253 48 G HA3 0.580 4.540 3.960 -0.000 0.000 0.253 48 G C -0.986 173.907 174.900 -0.011 0.000 1.353 48 G CA -0.202 44.890 45.100 -0.012 0.000 1.051 48 G HN 0.316 nan 8.290 nan 0.000 0.553 49 D N -0.483 119.913 120.400 -0.007 0.000 2.359 49 D HA 0.293 4.933 4.640 -0.000 0.000 0.230 49 D C 1.457 177.756 176.300 -0.003 0.000 1.118 49 D CA -0.482 53.516 54.000 -0.003 0.000 0.844 49 D CB 1.529 42.331 40.800 0.002 0.000 1.059 49 D HN -0.040 nan 8.370 nan 0.000 0.493 50 V N 3.325 123.234 119.914 -0.008 0.000 2.546 50 V HA -0.258 3.862 4.120 -0.000 0.000 0.254 50 V C 2.353 178.464 176.094 0.028 0.000 1.076 50 V CA 2.234 64.525 62.300 -0.015 0.000 1.087 50 V CB -0.639 31.172 31.823 -0.019 0.000 0.674 50 V HN 0.742 nan 8.190 nan 0.000 0.470 51 S N 0.594 116.315 115.700 0.035 0.000 2.500 51 S HA -0.135 4.335 4.470 -0.000 0.000 0.239 51 S C 1.933 176.565 174.600 0.054 0.000 0.989 51 S CA 1.398 59.627 58.200 0.049 0.000 0.951 51 S CB -0.595 62.623 63.200 0.029 0.000 0.759 51 S HN 0.693 nan 8.310 nan 0.000 0.523 52 V N -0.787 119.153 119.914 0.043 0.000 2.913 52 V HA -0.010 4.110 4.120 -0.000 0.000 0.260 52 V C 2.054 178.199 176.094 0.086 0.000 1.098 52 V CA 1.164 63.491 62.300 0.045 0.000 1.121 52 V CB -1.733 30.108 31.823 0.030 0.000 0.714 52 V HN 0.680 nan 8.190 nan 0.000 0.487 53 c N 0.500 119.180 118.600 0.133 0.000 2.618 53 c HA 0.173 4.743 4.570 -0.000 0.000 0.264 53 c C 2.446 176.761 174.090 0.374 0.000 1.334 53 c CA 0.632 57.122 56.329 0.269 0.000 1.731 53 c CB -0.797 41.782 42.510 0.115 0.000 1.852 53 c HN 0.792 nan 8.230 nan 0.000 0.566 54 E N 1.017 121.344 120.200 0.211 0.000 2.153 54 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 54 E C 2.004 178.590 176.600 -0.022 0.000 0.988 54 E CA 1.231 57.688 56.400 0.094 0.000 0.811 54 E CB -0.411 29.300 29.700 0.019 0.000 0.746 54 E HN 0.754 nan 8.360 nan 0.000 0.466 55 W N 0.447 121.634 121.300 -0.188 0.000 2.335 55 W HA -0.288 4.372 4.660 -0.000 0.000 0.311 55 W C 1.159 177.548 176.519 -0.216 0.000 1.213 55 W CA 1.804 58.985 57.345 -0.272 0.000 1.274 55 W CB -0.604 28.637 29.460 -0.366 0.000 1.148 55 W HN 0.220 nan 8.180 nan 0.000 0.498 56 Y N 0.112 120.480 120.300 0.114 0.000 2.293 56 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 56 Y C 2.863 178.668 175.900 -0.159 0.000 1.137 56 Y CA 1.790 59.944 58.100 0.089 0.000 1.202 56 Y CB -0.851 37.791 38.460 0.303 0.000 0.990 56 Y HN -0.113 nan 8.280 nan 0.000 0.537 57 R N 0.457 120.782 120.500 -0.291 0.000 2.092 57 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 57 R C 2.190 177.919 176.300 -0.953 0.000 1.119 57 R CA 1.005 56.476 56.100 -1.049 0.000 0.970 57 R CB 0.068 29.563 30.300 -1.342 0.000 0.864 57 R HN 0.161 nan 8.270 nan 0.000 0.440 58 R N 0.112 120.155 120.500 -0.762 0.000 2.062 58 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 58 R C 2.328 178.250 176.300 -0.629 0.000 1.136 58 R CA 1.107 56.687 56.100 -0.867 0.000 0.948 58 R CB -1.125 28.338 30.300 -1.396 0.000 0.845 58 R HN 0.136 nan 8.270 nan 0.000 0.430 59 V N 1.594 121.176 119.914 -0.553 0.000 2.252 59 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 59 V C 2.369 178.452 176.094 -0.019 0.000 1.056 59 V CA 2.259 64.437 62.300 -0.203 0.000 1.022 59 V CB -0.897 30.829 31.823 -0.162 0.000 0.641 59 V HN 0.376 nan 8.190 nan 0.000 0.445 60 Y N 0.770 121.060 120.300 -0.017 0.000 2.352 60 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 60 Y C 2.218 178.150 175.900 0.054 0.000 1.136 60 Y CA 1.049 59.207 58.100 0.095 0.000 1.227 60 Y CB -0.716 37.884 38.460 0.234 0.000 0.991 60 Y HN 0.049 nan 8.280 nan 0.000 0.545 61 K N 0.582 120.798 120.400 -0.307 0.000 2.057 61 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 61 K C 2.290 178.843 176.600 -0.079 0.000 1.050 61 K CA 1.271 57.428 56.287 -0.217 0.000 0.935 61 K CB -0.443 31.800 32.500 -0.427 0.000 0.715 61 K HN 0.387 nan 8.250 nan 0.000 0.439 62 S N 1.442 117.099 115.700 -0.072 0.000 2.370 62 S HA -0.067 4.403 4.470 -0.000 0.000 0.226 62 S C 2.022 176.620 174.600 -0.004 0.000 1.033 62 S CA 1.077 59.273 58.200 -0.006 0.000 1.011 62 S CB -0.071 63.169 63.200 0.066 0.000 0.852 62 S HN 0.200 nan 8.310 nan 0.000 0.457 63 L N 0.042 121.283 121.223 0.029 0.000 2.253 63 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 63 L C 0.466 177.306 176.870 -0.050 0.000 1.078 63 L CA 0.066 54.914 54.840 0.014 0.000 0.805 63 L CB -0.128 41.970 42.059 0.065 0.000 0.963 63 L HN 0.260 nan 8.230 nan 0.000 0.459 64 c N 1.372 119.982 118.600 0.017 0.000 2.435 64 c HA 0.332 4.902 4.570 -0.000 0.000 0.375 64 c C -1.817 172.125 174.090 -0.246 0.000 1.281 64 c CA -1.533 54.742 56.329 -0.090 0.000 1.963 64 c CB 0.057 42.670 42.510 0.173 0.000 2.490 64 c HN 0.100 nan 8.230 nan 0.000 0.557 65 P HA 0.089 nan 4.420 nan 0.000 0.265 65 P C 0.831 177.961 177.300 -0.284 0.000 1.187 65 P CA 0.318 63.106 63.100 -0.520 0.000 0.766 65 P CB 0.403 31.553 31.700 -0.918 0.000 0.820 66 I N 1.219 121.697 120.570 -0.154 0.000 2.286 66 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 66 I C 2.130 178.217 176.117 -0.050 0.000 1.115 66 I CA 2.008 63.272 61.300 -0.060 0.000 1.392 66 I CB -0.475 37.500 38.000 -0.041 0.000 1.065 66 I HN 0.405 nan 8.210 nan 0.000 0.418 67 S N -0.249 115.421 115.700 -0.050 0.000 2.428 67 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 67 S C 1.609 176.204 174.600 -0.010 0.000 1.014 67 S CA 0.376 58.578 58.200 0.002 0.000 0.957 67 S CB -0.569 62.660 63.200 0.048 0.000 0.784 67 S HN 0.437 nan 8.310 nan 0.000 0.499 68 W N 1.921 122.971 121.300 -0.417 0.000 2.407 68 W HA 0.170 4.830 4.660 -0.000 0.000 0.305 68 W C 2.532 178.435 176.519 -1.026 0.000 1.196 68 W CA -0.366 56.447 57.345 -0.886 0.000 1.311 68 W CB -1.351 27.447 29.460 -1.103 0.000 1.135 68 W HN 0.141 nan 8.180 nan 0.000 0.514 69 V N 0.049 119.782 119.914 -0.302 0.000 2.332 69 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 69 V C 2.457 178.590 176.094 0.065 0.000 1.055 69 V CA 2.256 64.544 62.300 -0.020 0.000 1.038 69 V CB -1.423 30.551 31.823 0.252 0.000 0.651 69 V HN 0.260 nan 8.190 nan 0.000 0.450 70 S N -0.450 115.261 115.700 0.017 0.000 2.355 70 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 70 S C 2.095 176.724 174.600 0.048 0.000 1.031 70 S CA 2.263 60.496 58.200 0.054 0.000 0.993 70 S CB -0.390 62.828 63.200 0.029 0.000 0.859 70 S HN 0.665 nan 8.310 nan 0.000 0.453 71 T N 1.065 115.599 114.554 -0.033 0.000 2.746 71 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 71 T C 1.350 176.149 174.700 0.165 0.000 1.039 71 T CA 1.305 63.404 62.100 -0.002 0.000 1.142 71 T CB -0.385 68.410 68.868 -0.123 0.000 0.866 71 T HN 0.533 nan 8.240 nan 0.000 0.444 72 W N 2.043 123.373 121.300 0.050 0.000 2.363 72 W HA -0.008 4.652 4.660 -0.000 0.000 0.296 72 W C 1.948 178.514 176.519 0.078 0.000 1.212 72 W CA 0.190 57.596 57.345 0.101 0.000 1.260 72 W CB -1.189 28.146 29.460 -0.209 0.000 1.131 72 W HN 0.321 nan 8.180 nan 0.000 0.530 73 D N 0.309 120.892 120.400 0.304 0.000 2.092 73 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 73 D C 1.559 177.936 176.300 0.129 0.000 0.994 73 D CA 1.811 55.920 54.000 0.181 0.000 0.828 73 D CB -0.689 40.228 40.800 0.194 0.000 0.963 73 D HN 0.051 nan 8.370 nan 0.000 0.450 74 D N 0.272 120.753 120.400 0.135 0.000 2.123 74 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 74 D C 2.187 178.562 176.300 0.124 0.000 0.992 74 D CA 0.801 54.865 54.000 0.107 0.000 0.833 74 D CB -0.165 40.689 40.800 0.091 0.000 0.954 74 D HN 0.215 nan 8.370 nan 0.000 0.455 75 R N 0.152 120.767 120.500 0.192 0.000 2.090 75 R HA 0.096 4.436 4.340 -0.000 0.000 0.228 75 R C 2.421 178.846 176.300 0.209 0.000 1.110 75 R CA 0.547 56.780 56.100 0.221 0.000 0.973 75 R CB -0.006 30.491 30.300 0.328 0.000 0.869 75 R HN 0.114 nan 8.270 nan 0.000 0.440 76 R N 0.259 120.854 120.500 0.158 0.000 2.127 76 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 76 R C 2.186 178.502 176.300 0.028 0.000 1.134 76 R CA 1.458 57.570 56.100 0.020 0.000 0.975 76 R CB -0.236 29.923 30.300 -0.235 0.000 0.865 76 R HN 0.203 nan 8.270 nan 0.000 0.447 77 A N 0.608 123.452 122.820 0.041 0.000 1.970 77 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 77 A C 1.913 179.525 177.584 0.046 0.000 1.170 77 A CA 1.066 53.125 52.037 0.037 0.000 0.645 77 A CB -0.187 18.839 19.000 0.043 0.000 0.816 77 A HN 0.378 nan 8.150 nan 0.000 0.447 78 E N -1.114 119.125 120.200 0.065 0.000 2.371 78 E HA 0.187 4.537 4.350 -0.000 0.000 0.194 78 E C 1.134 177.770 176.600 0.060 0.000 1.012 78 E CA 0.699 57.135 56.400 0.060 0.000 0.860 78 E CB -0.117 29.623 29.700 0.067 0.000 0.811 78 E HN 0.675 nan 8.360 nan 0.000 0.502 79 G N 0.634 109.479 108.800 0.074 0.000 2.157 79 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 79 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 79 G C 0.776 175.728 174.900 0.087 0.000 0.982 79 G CA 0.709 45.852 45.100 0.071 0.000 0.650 79 G HN 0.418 nan 8.290 nan 0.000 0.527 80 T N -2.394 112.231 114.554 0.117 0.000 3.145 80 T HA 0.517 4.867 4.350 -0.000 0.000 0.281 80 T C 0.507 175.285 174.700 0.131 0.000 1.003 80 T CA -0.160 61.998 62.100 0.097 0.000 0.901 80 T CB 0.170 69.081 68.868 0.072 0.000 1.112 80 T HN 0.758 nan 8.240 nan 0.000 0.535 81 F N 4.909 124.883 119.950 0.039 0.000 2.543 81 F HA 0.358 4.885 4.527 -0.000 0.000 0.375 81 F C -1.225 174.597 175.800 0.036 0.000 1.075 81 F CA -1.990 56.039 58.000 0.047 0.000 1.225 81 F CB 1.251 40.272 39.000 0.036 0.000 1.099 81 F HN -0.049 nan 8.300 nan 0.000 0.561 82 P HA 0.169 nan 4.420 nan 0.000 0.245 82 P C 0.444 177.554 177.300 -0.316 0.000 1.203 82 P CA 0.275 63.170 63.100 -0.340 0.000 0.792 82 P CB 0.140 31.668 31.700 -0.287 0.000 0.997 83 G N 0.673 109.097 108.800 -0.626 0.000 2.599 83 G HA2 0.288 4.248 3.960 -0.000 0.000 0.264 83 G HA3 0.288 4.248 3.960 -0.000 0.000 0.264 83 G C -0.797 174.155 174.900 0.087 0.000 1.200 83 G CA -0.444 44.589 45.100 -0.111 0.000 0.896 83 G HN 0.104 nan 8.290 nan 0.000 0.536 84 K N 0.315 120.762 120.400 0.078 0.000 2.234 84 K HA 0.545 4.865 4.320 -0.000 0.000 0.277 84 K C -0.269 176.354 176.600 0.038 0.000 1.038 84 K CA -0.434 55.889 56.287 0.060 0.000 0.888 84 K CB 0.488 33.003 32.500 0.024 0.000 1.091 84 K HN 0.384 nan 8.250 nan 0.000 0.467 85 I N 0.000 120.593 120.570 0.038 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 85 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494