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 3iy0_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSHKF MSTSVGDRVS ITcKGSQDVN SALAWYQQVP GQSPALLIYS DATA SEQUENCE GSNRYSGVPG RFTASGGGTD FSFTISSVQG EDLALYYcQQ HYTTPWTFGG DATA SEQUENCE GTKLEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 I N 1.133 121.737 120.570 0.056 0.000 2.692 2 I HA 0.200 4.370 4.170 0.000 0.000 0.284 2 I C 0.060 176.201 176.117 0.040 0.000 1.159 2 I CA -0.093 61.240 61.300 0.055 0.000 1.423 2 I CB 0.654 38.696 38.000 0.070 0.000 1.380 2 I HN 0.064 nan 8.210 nan 0.000 0.580 3 V N 7.102 127.038 119.914 0.036 0.000 2.448 3 V HA 0.361 4.481 4.120 0.000 0.000 0.295 3 V C -0.027 176.085 176.094 0.029 0.000 1.025 3 V CA -0.722 61.599 62.300 0.035 0.000 0.859 3 V CB 1.718 33.565 31.823 0.040 0.000 0.988 3 V HN 0.522 nan 8.190 nan 0.000 0.431 4 M N 4.565 124.179 119.600 0.023 0.000 2.129 4 M HA 0.399 4.879 4.480 0.000 0.000 0.348 4 M C 0.041 176.369 176.300 0.046 0.000 1.116 4 M CA -0.423 54.884 55.300 0.013 0.000 1.022 4 M CB 1.001 33.576 32.600 -0.041 0.000 1.599 4 M HN 0.717 nan 8.290 nan 0.000 0.449 5 T N 1.006 115.598 114.554 0.063 0.000 2.770 5 T HA 0.547 4.897 4.350 0.000 0.000 0.283 5 T C -0.266 174.494 174.700 0.101 0.000 0.988 5 T CA -0.726 61.421 62.100 0.078 0.000 0.957 5 T CB 1.369 70.282 68.868 0.076 0.000 0.930 5 T HN 0.647 nan 8.240 nan 0.000 0.443 6 Q N 2.593 122.455 119.800 0.103 0.000 2.466 6 Q HA 0.277 4.617 4.340 0.000 0.000 0.242 6 Q C 1.277 177.355 176.000 0.130 0.000 1.046 6 Q CA -0.602 55.279 55.803 0.129 0.000 0.841 6 Q CB 1.247 30.055 28.738 0.118 0.000 1.193 6 Q HN 1.031 nan 8.270 nan 0.000 0.508 7 S N 1.464 117.268 115.700 0.172 0.000 2.383 7 S HA -0.150 4.320 4.470 0.000 0.000 0.229 7 S C 0.476 175.219 174.600 0.240 0.000 1.030 7 S CA 1.004 59.327 58.200 0.205 0.000 1.002 7 S CB -0.156 63.199 63.200 0.258 0.000 0.829 7 S HN 0.580 nan 8.310 nan 0.000 0.467 8 H N 1.779 120.881 119.070 0.053 0.000 2.741 8 H HA 0.475 5.031 4.556 0.000 0.000 0.282 8 H C 0.942 176.268 175.328 -0.003 0.000 1.122 8 H CA -0.764 55.314 56.048 0.051 0.000 1.293 8 H CB 0.944 30.746 29.762 0.067 0.000 1.415 8 H HN 0.100 nan 8.280 nan 0.000 0.472 9 K N 2.247 122.661 120.400 0.022 0.000 2.147 9 K HA -0.012 4.308 4.320 0.000 0.000 0.205 9 K C -0.257 176.050 176.600 -0.489 0.000 1.049 9 K CA 1.026 57.172 56.287 -0.234 0.000 0.936 9 K CB 0.257 32.616 32.500 -0.234 0.000 0.722 9 K HN 0.326 nan 8.250 nan 0.000 0.446 10 F N -0.628 119.372 119.950 0.083 0.000 2.576 10 F HA 0.454 4.981 4.527 0.000 0.000 0.313 10 F C -0.134 175.740 175.800 0.124 0.000 1.078 10 F CA -0.828 57.222 58.000 0.084 0.000 0.921 10 F CB 1.678 40.708 39.000 0.050 0.000 1.232 10 F HN -0.321 nan 8.300 nan 0.000 0.459 11 M N 1.809 121.597 119.600 0.313 0.000 2.224 11 M HA 0.323 4.803 4.480 0.000 0.000 0.281 11 M C -1.140 175.266 176.300 0.176 0.000 1.025 11 M CA -0.439 55.000 55.300 0.231 0.000 0.954 11 M CB 2.428 35.130 32.600 0.169 0.000 1.639 11 M HN 0.518 nan 8.290 nan 0.000 0.461 12 S N 1.792 117.574 115.700 0.138 0.000 2.565 12 S HA 0.749 5.219 4.470 0.000 0.000 0.274 12 S C -0.098 174.545 174.600 0.072 0.000 1.309 12 S CA -0.401 57.855 58.200 0.094 0.000 1.043 12 S CB 1.094 64.334 63.200 0.067 0.000 0.939 12 S HN 0.720 nan 8.310 nan 0.000 0.504 13 T N 1.090 115.681 114.554 0.061 0.000 2.671 13 T HA 0.625 4.975 4.350 0.000 0.000 0.300 13 T C -0.829 173.892 174.700 0.035 0.000 1.238 13 T CA -0.830 61.295 62.100 0.042 0.000 1.020 13 T CB 1.411 70.304 68.868 0.042 0.000 1.503 13 T HN 0.482 nan 8.240 nan 0.000 0.497 14 S N -0.184 115.529 115.700 0.023 0.000 2.661 14 S HA 0.696 5.166 4.470 0.000 0.000 0.285 14 S C -0.681 173.927 174.600 0.014 0.000 1.138 14 S CA -0.791 57.420 58.200 0.018 0.000 0.855 14 S CB 1.711 64.916 63.200 0.009 0.000 1.136 14 S HN 0.606 nan 8.310 nan 0.000 0.484 15 V N 1.797 121.719 119.914 0.013 0.000 2.555 15 V HA 0.525 4.645 4.120 0.000 0.000 0.286 15 V C 1.344 177.434 176.094 -0.006 0.000 1.044 15 V CA 1.248 63.552 62.300 0.007 0.000 1.026 15 V CB 0.154 31.983 31.823 0.011 0.000 0.981 15 V HN 1.355 nan 8.190 nan 0.000 0.480 16 G N 3.884 112.673 108.800 -0.019 0.000 2.217 16 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 16 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 16 G C -0.001 174.878 174.900 -0.034 0.000 0.990 16 G CA 0.201 45.283 45.100 -0.029 0.000 0.627 16 G HN 0.671 nan 8.290 nan 0.000 0.522 17 D N -0.383 119.999 120.400 -0.029 0.000 2.451 17 D HA 0.646 5.286 4.640 0.000 0.000 0.259 17 D C 0.751 177.020 176.300 -0.051 0.000 1.201 17 D CA -0.316 53.664 54.000 -0.033 0.000 1.028 17 D CB 0.476 41.265 40.800 -0.018 0.000 1.095 17 D HN 0.404 nan 8.370 nan 0.000 0.539 18 R N 0.151 120.618 120.500 -0.055 0.000 2.599 18 R HA 0.629 4.969 4.340 0.000 0.000 0.295 18 R C -1.643 174.613 176.300 -0.073 0.000 0.963 18 R CA -0.645 55.408 56.100 -0.078 0.000 0.883 18 R CB 1.034 31.284 30.300 -0.082 0.000 1.171 18 R HN 0.240 nan 8.270 nan 0.000 0.450 19 V N 0.641 120.497 119.914 -0.097 0.000 3.040 19 V HA 0.663 4.783 4.120 0.000 0.000 0.312 19 V C -0.646 175.366 176.094 -0.137 0.000 1.115 19 V CA -0.991 61.255 62.300 -0.091 0.000 0.998 19 V CB 2.213 33.996 31.823 -0.067 0.000 1.042 19 V HN 0.787 nan 8.190 nan 0.000 0.433 20 S N 2.004 117.632 115.700 -0.120 0.000 2.677 20 S HA 0.705 5.175 4.470 0.000 0.000 0.283 20 S C -0.737 173.794 174.600 -0.115 0.000 1.159 20 S CA -0.361 57.754 58.200 -0.141 0.000 1.001 20 S CB 1.201 64.327 63.200 -0.123 0.000 1.032 20 S HN 0.611 nan 8.310 nan 0.000 0.487 21 I N 2.912 123.417 120.570 -0.108 0.000 2.498 21 I HA 0.521 4.691 4.170 0.000 0.000 0.301 21 I C 0.564 176.696 176.117 0.025 0.000 0.984 21 I CA -0.474 60.796 61.300 -0.051 0.000 1.204 21 I CB 1.986 39.961 38.000 -0.042 0.000 1.362 21 I HN 0.617 nan 8.210 nan 0.000 0.471 22 T N 1.532 116.145 114.554 0.098 0.000 2.908 22 T HA 0.617 4.967 4.350 0.000 0.000 0.290 22 T C -0.842 174.052 174.700 0.323 0.000 1.034 22 T CA -0.734 61.485 62.100 0.198 0.000 1.010 22 T CB 1.818 70.734 68.868 0.080 0.000 1.068 22 T HN 0.700 nan 8.240 nan 0.000 0.481 23 c N 1.613 120.443 118.600 0.384 0.000 2.797 23 c HA 0.844 5.414 4.570 0.000 0.000 0.306 23 c C -1.254 173.003 174.090 0.280 0.000 1.207 23 c CA -0.618 55.893 56.329 0.302 0.000 1.507 23 c CB 1.098 43.739 42.510 0.219 0.000 2.028 23 c HN 1.189 nan 8.230 nan 0.000 0.475 24 K N 2.969 123.484 120.400 0.192 0.000 2.705 24 K HA 0.492 4.812 4.320 0.000 0.000 0.238 24 K C -0.014 176.665 176.600 0.131 0.000 0.996 24 K CA -0.127 56.262 56.287 0.170 0.000 1.007 24 K CB 0.942 33.507 32.500 0.109 0.000 1.206 24 K HN 1.003 nan 8.250 nan 0.000 0.488 25 G N 1.103 110.005 108.800 0.171 0.000 2.442 25 G HA2 0.020 3.980 3.960 0.000 0.000 0.249 25 G HA3 0.020 3.980 3.960 0.000 0.000 0.249 25 G C 1.013 175.959 174.900 0.077 0.000 1.263 25 G CA -0.113 45.043 45.100 0.093 0.000 0.846 25 G HN 0.702 nan 8.290 nan 0.000 0.555 26 S N 1.226 116.958 115.700 0.053 0.000 2.399 26 S HA -0.064 4.406 4.470 0.000 0.000 0.231 26 S C 0.954 175.580 174.600 0.042 0.000 1.022 26 S CA 0.928 59.156 58.200 0.046 0.000 0.983 26 S CB -0.139 63.086 63.200 0.042 0.000 0.803 26 S HN 0.700 nan 8.310 nan 0.000 0.480 27 Q N 0.427 120.255 119.800 0.045 0.000 2.418 27 Q HA 0.407 4.747 4.340 0.000 0.000 0.276 27 Q C -1.358 174.650 176.000 0.013 0.000 1.081 27 Q CA -0.981 54.844 55.803 0.036 0.000 0.864 27 Q CB 0.758 29.531 28.738 0.059 0.000 1.384 27 Q HN 0.184 nan 8.270 nan 0.000 0.467 28 D N 1.412 121.797 120.400 -0.025 0.000 2.338 28 D HA 0.080 4.720 4.640 0.000 0.000 0.255 28 D C 0.164 176.298 176.300 -0.277 0.000 1.237 28 D CA -0.036 53.909 54.000 -0.090 0.000 0.883 28 D CB 1.150 41.897 40.800 -0.089 0.000 1.087 28 D HN 0.416 nan 8.370 nan 0.000 0.485 29 V N 1.989 121.744 119.914 -0.266 0.000 3.177 29 V HA 0.167 4.287 4.120 0.000 0.000 0.342 29 V C 1.296 177.052 176.094 -0.563 0.000 1.379 29 V CA -0.403 61.526 62.300 -0.619 0.000 1.191 29 V CB -0.788 30.882 31.823 -0.255 0.000 1.167 29 V HN 0.772 nan 8.190 nan 0.000 0.471 30 N N 1.047 119.534 118.700 -0.355 0.000 1.758 30 N HA -0.415 4.325 4.740 0.000 0.000 0.152 30 N C 1.184 176.719 175.510 0.041 0.000 0.558 30 N CA 2.560 55.520 53.050 -0.150 0.000 1.229 30 N CB -1.387 36.992 38.487 -0.179 0.000 1.337 30 N HN 0.553 nan 8.380 nan 0.000 0.432 31 S N -0.238 115.480 115.700 0.030 0.000 2.603 31 S HA 0.484 4.954 4.470 0.000 0.000 0.232 31 S C 0.105 174.697 174.600 -0.013 0.000 1.016 31 S CA 0.533 58.784 58.200 0.085 0.000 0.976 31 S CB 0.051 63.309 63.200 0.097 0.000 0.921 31 S HN 0.715 nan 8.310 nan 0.000 0.516 32 A N 1.969 124.736 122.820 -0.088 0.000 3.052 32 A HA 0.531 4.851 4.320 0.000 0.000 0.266 32 A C -0.274 176.753 177.584 -0.928 0.000 1.855 32 A CA 0.011 51.875 52.037 -0.289 0.000 1.473 32 A CB -0.785 18.223 19.000 0.013 0.000 1.038 32 A HN 0.555 nan 8.150 nan 0.000 0.619 33 L N 0.809 121.555 121.223 -0.795 0.000 2.431 33 L HA 0.824 5.164 4.340 0.000 0.000 0.266 33 L C -0.344 176.196 176.870 -0.550 0.000 0.978 33 L CA -0.283 54.029 54.840 -0.879 0.000 0.822 33 L CB 2.031 43.440 42.059 -1.083 0.000 1.310 33 L HN 0.384 nan 8.230 nan 0.000 0.409 34 A N 3.102 125.594 122.820 -0.547 0.000 2.384 34 A HA 0.812 5.132 4.320 0.000 0.000 0.312 34 A C -2.134 175.097 177.584 -0.590 0.000 1.113 34 A CA -0.448 51.363 52.037 -0.377 0.000 0.779 34 A CB 0.954 19.786 19.000 -0.281 0.000 1.307 34 A HN 0.738 nan 8.150 nan 0.000 0.436 35 W N 0.046 121.177 121.300 -0.282 0.000 2.702 35 W HA 0.665 5.325 4.660 0.000 0.000 0.331 35 W C -1.221 175.071 176.519 -0.378 0.000 1.049 35 W CA 0.083 57.293 57.345 -0.226 0.000 1.230 35 W CB 1.667 31.028 29.460 -0.165 0.000 1.408 35 W HN 0.627 nan 8.180 nan 0.000 0.492 36 Y N 1.075 121.481 120.300 0.176 0.000 2.536 36 Y HA 0.412 4.962 4.550 0.000 0.000 0.347 36 Y C -0.127 175.766 175.900 -0.012 0.000 1.000 36 Y CA -1.340 56.813 58.100 0.088 0.000 1.051 36 Y CB 2.245 40.771 38.460 0.110 0.000 1.259 36 Y HN 0.278 nan 8.280 nan 0.000 0.468 37 Q N 2.239 122.065 119.800 0.043 0.000 2.337 37 Q HA 0.447 4.787 4.340 0.000 0.000 0.266 37 Q C -1.656 174.273 176.000 -0.118 0.000 1.023 37 Q CA -0.858 54.773 55.803 -0.287 0.000 0.829 37 Q CB 2.260 30.779 28.738 -0.364 0.000 1.306 37 Q HN 0.810 nan 8.270 nan 0.000 0.449 38 Q N 2.610 122.310 119.800 -0.168 0.000 2.305 38 Q HA 0.536 4.876 4.340 0.000 0.000 0.271 38 Q C -1.883 174.073 176.000 -0.073 0.000 1.046 38 Q CA -0.621 55.156 55.803 -0.044 0.000 0.798 38 Q CB 2.365 31.160 28.738 0.094 0.000 1.286 38 Q HN 0.530 nan 8.270 nan 0.000 0.435 39 V N 4.621 124.513 119.914 -0.037 0.000 2.667 39 V HA 0.469 4.589 4.120 0.000 0.000 0.308 39 V C -2.251 173.841 176.094 -0.004 0.000 1.048 39 V CA -2.089 60.200 62.300 -0.019 0.000 0.928 39 V CB 1.744 33.566 31.823 -0.002 0.000 1.004 39 V HN 0.807 nan 8.190 nan 0.000 0.444 40 P HA 0.106 nan 4.420 nan 0.000 0.261 40 P C 0.884 178.185 177.300 0.003 0.000 1.173 40 P CA 1.668 64.773 63.100 0.008 0.000 0.760 40 P CB 0.318 32.029 31.700 0.017 0.000 0.783 41 G N 0.996 109.793 108.800 -0.004 0.000 2.168 41 G HA2 -0.214 3.746 3.960 0.000 0.000 0.263 41 G HA3 -0.214 3.746 3.960 0.000 0.000 0.263 41 G C 0.021 174.913 174.900 -0.013 0.000 0.977 41 G CA -0.120 44.975 45.100 -0.008 0.000 0.659 41 G HN 0.548 nan 8.290 nan 0.000 0.533 42 Q N -0.051 119.740 119.800 -0.016 0.000 2.416 42 Q HA 0.677 5.017 4.340 0.000 0.000 0.279 42 Q C 0.383 176.360 176.000 -0.038 0.000 1.101 42 Q CA -0.027 55.765 55.803 -0.018 0.000 0.830 42 Q CB 1.761 30.496 28.738 -0.006 0.000 1.402 42 Q HN 0.702 nan 8.270 nan 0.000 0.445 43 S N 0.138 115.813 115.700 -0.041 0.000 2.652 43 S HA 0.607 5.077 4.470 0.000 0.000 0.270 43 S C -2.347 172.215 174.600 -0.063 0.000 1.243 43 S CA -1.033 57.124 58.200 -0.072 0.000 0.999 43 S CB 0.467 63.628 63.200 -0.065 0.000 0.973 43 S HN 0.234 nan 8.310 nan 0.000 0.544 44 P HA 0.378 nan 4.420 nan 0.000 0.269 44 P C -1.231 176.098 177.300 0.048 0.000 1.215 44 P CA -0.180 62.882 63.100 -0.063 0.000 0.780 44 P CB 0.417 31.958 31.700 -0.264 0.000 0.898 45 A N 2.634 125.534 122.820 0.133 0.000 2.343 45 A HA 0.514 4.834 4.320 0.000 0.000 0.316 45 A C -0.898 176.812 177.584 0.209 0.000 1.104 45 A CA -0.706 51.415 52.037 0.140 0.000 0.768 45 A CB 0.496 19.545 19.000 0.080 0.000 1.213 45 A HN 0.553 nan 8.150 nan 0.000 0.456 46 L N 3.173 124.470 121.223 0.123 0.000 2.410 46 L HA 0.306 4.646 4.340 0.000 0.000 0.273 46 L C 0.234 177.084 176.870 -0.033 0.000 1.144 46 L CA 0.470 55.227 54.840 -0.137 0.000 0.863 46 L CB 0.042 41.888 42.059 -0.356 0.000 1.140 46 L HN 0.780 nan 8.230 nan 0.000 0.463 47 L N 5.157 126.360 121.223 -0.034 0.000 2.547 47 L HA 0.321 4.661 4.340 0.000 0.000 0.218 47 L C -0.032 176.966 176.870 0.213 0.000 1.048 47 L CA 0.018 54.923 54.840 0.108 0.000 0.859 47 L CB 0.310 42.402 42.059 0.056 0.000 1.128 47 L HN 0.459 nan 8.230 nan 0.000 0.483 48 I N -0.004 120.684 120.570 0.198 0.000 2.533 48 I HA 0.262 4.432 4.170 0.000 0.000 0.290 48 I C -1.151 175.073 176.117 0.179 0.000 1.056 48 I CA -0.593 60.854 61.300 0.246 0.000 1.057 48 I CB 1.861 40.138 38.000 0.461 0.000 1.240 48 I HN -0.013 nan 8.210 nan 0.000 0.423 49 Y N 2.151 122.518 120.300 0.111 0.000 2.446 49 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 49 Y C 0.579 176.544 175.900 0.107 0.000 0.984 49 Y CA -1.483 56.659 58.100 0.071 0.000 1.058 49 Y CB 1.763 40.255 38.460 0.053 0.000 1.220 49 Y HN 0.613 nan 8.280 nan 0.000 0.455 50 S N 2.283 118.148 115.700 0.275 0.000 3.698 50 S HA -0.100 4.370 4.470 0.000 0.000 0.338 50 S C 1.260 175.910 174.600 0.082 0.000 1.089 50 S CA 1.518 59.824 58.200 0.177 0.000 0.991 50 S CB -1.687 61.643 63.200 0.216 0.000 0.909 50 S HN 2.326 nan 8.310 nan 0.000 0.485 51 G N 0.007 108.850 108.800 0.073 0.000 2.708 51 G HA2 -0.400 3.560 3.960 0.000 0.000 0.229 51 G HA3 -0.400 3.560 3.960 0.000 0.000 0.229 51 G C 0.673 175.705 174.900 0.220 0.000 1.236 51 G CA 1.005 46.213 45.100 0.179 0.000 0.749 51 G HN 1.948 nan 8.290 nan 0.000 0.515 52 S N -0.227 115.528 115.700 0.092 0.000 2.893 52 S HA 0.365 4.835 4.470 0.000 0.000 0.258 52 S C -0.026 174.535 174.600 -0.066 0.000 1.034 52 S CA -0.032 58.193 58.200 0.042 0.000 1.167 52 S CB 0.342 63.560 63.200 0.030 0.000 1.137 52 S HN 0.519 nan 8.310 nan 0.000 0.650 53 N N 2.428 121.004 118.700 -0.207 0.000 2.421 53 N HA 0.358 5.098 4.740 0.000 0.000 0.285 53 N C -0.529 174.751 175.510 -0.383 0.000 1.027 53 N CA -0.426 52.356 53.050 -0.447 0.000 0.918 53 N CB 1.268 39.150 38.487 -1.009 0.000 1.152 53 N HN 0.285 nan 8.380 nan 0.000 0.485 54 R N 1.050 121.451 120.500 -0.165 0.000 2.641 54 R HA 0.125 4.465 4.340 0.000 0.000 0.269 54 R C -0.178 176.248 176.300 0.210 0.000 1.074 54 R CA -0.203 55.927 56.100 0.051 0.000 1.133 54 R CB 0.589 30.935 30.300 0.077 0.000 1.029 54 R HN 0.516 nan 8.270 nan 0.000 0.488 55 Y N 0.133 120.561 120.300 0.214 0.000 2.418 55 Y HA 0.153 4.703 4.550 0.000 0.000 0.327 55 Y C -0.010 176.007 175.900 0.196 0.000 1.309 55 Y CA -0.692 57.591 58.100 0.306 0.000 1.423 55 Y CB 1.050 39.642 38.460 0.219 0.000 1.423 55 Y HN 0.523 nan 8.280 nan 0.000 0.532 56 S N 0.752 115.963 115.700 -0.816 0.000 2.564 56 S HA 0.374 4.845 4.470 0.000 0.000 0.278 56 S C 0.839 175.337 174.600 -0.169 0.000 1.333 56 S CA 0.301 58.219 58.200 -0.470 0.000 1.048 56 S CB 0.358 63.183 63.200 -0.625 0.000 0.900 56 S HN 1.298 nan 8.310 nan 0.000 0.505 57 G N 1.251 110.025 108.800 -0.043 0.000 2.184 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 57 G C 0.136 175.104 174.900 0.112 0.000 0.975 57 G CA 0.096 45.219 45.100 0.039 0.000 0.642 57 G HN 0.736 nan 8.290 nan 0.000 0.536 58 V N 4.046 124.049 119.914 0.147 0.000 2.439 58 V HA 0.347 4.467 4.120 0.000 0.000 0.271 58 V C -0.637 175.595 176.094 0.230 0.000 1.040 58 V CA -1.035 61.410 62.300 0.242 0.000 1.002 58 V CB 0.949 32.937 31.823 0.274 0.000 1.000 58 V HN 0.330 nan 8.190 nan 0.000 0.477 59 P HA 0.020 nan 4.420 nan 0.000 0.267 59 P C 1.105 178.439 177.300 0.056 0.000 1.201 59 P CA 0.172 63.345 63.100 0.123 0.000 0.775 59 P CB 0.759 32.497 31.700 0.063 0.000 0.854 60 G N 2.442 111.226 108.800 -0.027 0.000 2.498 60 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 60 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 60 G C 1.361 176.178 174.900 -0.139 0.000 1.119 60 G CA 0.245 45.309 45.100 -0.059 0.000 0.766 60 G HN 0.683 nan 8.290 nan 0.000 0.552 61 R N -1.204 119.130 120.500 -0.278 0.000 2.307 61 R HA 0.187 4.527 4.340 0.000 0.000 0.199 61 R C -0.219 175.801 176.300 -0.466 0.000 1.000 61 R CA -0.024 55.838 56.100 -0.396 0.000 1.023 61 R CB -0.163 29.832 30.300 -0.508 0.000 0.908 61 R HN 0.184 nan 8.270 nan 0.000 0.473 62 F N 1.321 121.186 119.950 -0.141 0.000 2.405 62 F HA 0.423 4.950 4.527 0.000 0.000 0.355 62 F C 0.345 175.977 175.800 -0.280 0.000 1.121 62 F CA -0.522 57.328 58.000 -0.251 0.000 1.112 62 F CB 1.868 40.844 39.000 -0.039 0.000 1.126 62 F HN -0.173 nan 8.300 nan 0.000 0.481 63 T N 1.808 116.196 114.554 -0.276 0.000 2.838 63 T HA 0.933 5.283 4.350 0.000 0.000 0.292 63 T C -1.233 173.234 174.700 -0.388 0.000 1.113 63 T CA -0.814 61.141 62.100 -0.242 0.000 1.008 63 T CB 2.192 70.933 68.868 -0.213 0.000 1.259 63 T HN 0.688 nan 8.240 nan 0.000 0.520 64 A N 1.012 123.715 122.820 -0.195 0.000 2.594 64 A HA 0.815 5.135 4.320 0.000 0.000 0.296 64 A C -0.683 176.913 177.584 0.019 0.000 1.056 64 A CA -0.467 51.498 52.037 -0.120 0.000 0.693 64 A CB 1.343 20.371 19.000 0.047 0.000 1.278 64 A HN 1.137 nan 8.150 nan 0.000 0.408 65 S N 0.294 116.049 115.700 0.093 0.000 2.671 65 S HA 0.999 5.469 4.470 0.000 0.000 0.277 65 S C -0.083 174.634 174.600 0.196 0.000 1.165 65 S CA 0.462 58.723 58.200 0.102 0.000 0.822 65 S CB 1.260 64.468 63.200 0.014 0.000 1.150 65 S HN 2.965 nan 8.310 nan 0.000 0.479 66 G N -1.169 107.682 108.800 0.086 0.000 2.406 66 G HA2 0.474 4.434 3.960 0.000 0.000 0.680 66 G HA3 0.474 4.434 3.960 0.000 0.000 0.680 66 G C -0.128 174.742 174.900 -0.051 0.000 1.338 66 G CA -0.123 44.925 45.100 -0.085 0.000 0.941 66 G HN 2.247 nan 8.290 nan 0.000 0.633 67 G N -0.505 108.093 108.800 -0.336 0.000 3.561 67 G HA2 0.748 4.708 3.960 0.000 0.000 0.248 67 G HA3 0.748 4.708 3.960 0.000 0.000 0.248 67 G C 0.541 175.315 174.900 -0.210 0.000 3.909 67 G CA 1.633 46.680 45.100 -0.089 0.000 0.463 67 G HN 2.511 nan 8.290 nan 0.000 0.270 68 G N 0.210 108.823 108.800 -0.312 0.000 2.033 68 G HA2 0.368 4.328 3.960 0.000 0.000 0.088 68 G HA3 0.368 4.328 3.960 0.000 0.000 0.088 68 G C 0.545 175.331 174.900 -0.190 0.000 0.790 68 G CA 1.057 46.026 45.100 -0.218 0.000 1.131 68 G HN 1.152 nan 8.290 nan 0.000 0.361 69 T N 0.821 115.189 114.554 -0.309 0.000 2.986 69 T HA 0.326 4.676 4.350 0.000 0.000 0.264 69 T C -0.969 173.633 174.700 -0.164 0.000 0.964 69 T CA 0.793 62.830 62.100 -0.104 0.000 0.895 69 T CB 0.058 68.897 68.868 -0.049 0.000 1.163 69 T HN 0.348 nan 8.240 nan 0.000 0.517 70 D N 1.052 121.135 120.400 -0.529 0.000 2.629 70 D HA 0.439 5.079 4.640 0.000 0.000 0.250 70 D C -1.357 174.559 176.300 -0.639 0.000 1.126 70 D CA -0.268 53.532 54.000 -0.332 0.000 0.852 70 D CB 1.691 42.389 40.800 -0.171 0.000 1.335 70 D HN 0.208 nan 8.370 nan 0.000 0.518 71 F N 0.235 120.251 119.950 0.109 0.000 2.576 71 F HA 0.409 4.936 4.527 0.000 0.000 0.313 71 F C 0.280 176.263 175.800 0.305 0.000 1.078 71 F CA -0.739 57.385 58.000 0.208 0.000 0.921 71 F CB 2.171 41.322 39.000 0.251 0.000 1.232 71 F HN 0.005 nan 8.300 nan 0.000 0.459 72 S N 2.084 118.020 115.700 0.393 0.000 2.532 72 S HA 0.549 5.019 4.470 0.000 0.000 0.299 72 S C -1.482 173.087 174.600 -0.051 0.000 1.105 72 S CA -0.522 57.780 58.200 0.170 0.000 1.018 72 S CB 1.348 64.567 63.200 0.030 0.000 1.021 72 S HN 0.455 nan 8.310 nan 0.000 0.483 73 F N 2.473 122.068 119.950 -0.592 0.000 2.422 73 F HA 0.688 5.215 4.527 0.000 0.000 0.333 73 F C 0.112 175.605 175.800 -0.511 0.000 1.095 73 F CA 0.089 57.507 58.000 -0.970 0.000 1.038 73 F CB 1.322 39.261 39.000 -1.767 0.000 1.156 73 F HN 0.439 nan 8.300 nan 0.000 0.483 74 T N 6.669 120.611 114.554 -1.019 0.000 2.916 74 T HA 0.575 4.925 4.350 0.000 0.000 0.305 74 T C -0.935 173.396 174.700 -0.616 0.000 1.119 74 T CA -0.535 61.191 62.100 -0.622 0.000 1.008 74 T CB 1.482 70.130 68.868 -0.366 0.000 1.129 74 T HN 0.393 nan 8.240 nan 0.000 0.480 75 I N 2.573 122.919 120.570 -0.372 0.000 2.439 75 I HA 0.220 4.390 4.170 0.000 0.000 0.283 75 I C 1.574 177.554 176.117 -0.228 0.000 1.023 75 I CA -0.696 60.429 61.300 -0.291 0.000 1.100 75 I CB 2.013 39.907 38.000 -0.178 0.000 1.238 75 I HN 0.814 nan 8.210 nan 0.000 0.445 76 S N 3.474 119.035 115.700 -0.232 0.000 2.353 76 S HA -0.132 4.338 4.470 0.000 0.000 0.222 76 S C 0.982 175.497 174.600 -0.141 0.000 1.035 76 S CA 1.011 59.108 58.200 -0.172 0.000 1.025 76 S CB -0.033 63.069 63.200 -0.163 0.000 0.902 76 S HN 0.585 nan 8.310 nan 0.000 0.440 77 S N 0.805 116.411 115.700 -0.156 0.000 2.721 77 S HA 0.517 4.987 4.470 0.000 0.000 0.264 77 S C -0.761 173.765 174.600 -0.123 0.000 1.161 77 S CA -0.776 57.354 58.200 -0.117 0.000 1.113 77 S CB 1.037 64.178 63.200 -0.098 0.000 1.079 77 S HN 0.337 nan 8.310 nan 0.000 0.479 78 V N 5.867 125.729 119.914 -0.087 0.000 2.599 78 V HA 0.150 4.270 4.120 0.000 0.000 0.300 78 V C 0.505 176.585 176.094 -0.023 0.000 1.034 78 V CA 0.493 62.764 62.300 -0.048 0.000 1.115 78 V CB 0.736 32.557 31.823 -0.005 0.000 0.934 78 V HN 0.773 nan 8.190 nan 0.000 0.485 79 Q N 2.957 122.756 119.800 -0.002 0.000 2.297 79 Q HA 0.401 4.741 4.340 0.000 0.000 0.268 79 Q C 1.399 177.434 176.000 0.059 0.000 1.045 79 Q CA -0.242 55.571 55.803 0.017 0.000 0.861 79 Q CB 1.645 30.387 28.738 0.006 0.000 1.344 79 Q HN 0.814 nan 8.270 nan 0.000 0.452 80 G N 1.253 110.084 108.800 0.052 0.000 2.517 80 G HA2 -0.283 3.677 3.960 0.000 0.000 0.222 80 G HA3 -0.283 3.677 3.960 0.000 0.000 0.222 80 G C 0.891 175.843 174.900 0.087 0.000 1.109 80 G CA 0.966 46.104 45.100 0.064 0.000 0.746 80 G HN 0.707 nan 8.290 nan 0.000 0.576 81 E N 0.640 120.901 120.200 0.101 0.000 2.437 81 E HA 0.050 4.400 4.350 0.000 0.000 0.189 81 E C 0.044 176.758 176.600 0.190 0.000 1.054 81 E CA 0.194 56.669 56.400 0.124 0.000 0.874 81 E CB 0.162 29.930 29.700 0.114 0.000 1.011 81 E HN 0.267 nan 8.360 nan 0.000 0.474 82 D N 0.708 121.245 120.400 0.227 0.000 2.398 82 D HA 0.130 4.770 4.640 0.000 0.000 0.210 82 D C 0.565 177.084 176.300 0.364 0.000 1.094 82 D CA -0.076 54.151 54.000 0.379 0.000 0.839 82 D CB 0.394 41.432 40.800 0.397 0.000 0.963 82 D HN 0.177 nan 8.370 nan 0.000 0.506 83 L N 1.281 122.641 121.223 0.228 0.000 2.672 83 L HA 0.317 4.657 4.340 0.000 0.000 0.238 83 L C 0.675 177.642 176.870 0.163 0.000 1.392 83 L CA -0.237 54.723 54.840 0.200 0.000 1.238 83 L CB -0.244 41.898 42.059 0.139 0.000 1.548 83 L HN -0.103 nan 8.230 nan 0.000 0.423 84 A N 0.261 123.180 122.820 0.166 0.000 2.793 84 A HA 0.836 5.156 4.320 0.000 0.000 0.236 84 A C -0.646 176.867 177.584 -0.119 0.000 1.242 84 A CA -0.649 51.376 52.037 -0.021 0.000 0.885 84 A CB 0.788 19.700 19.000 -0.147 0.000 1.436 84 A HN 0.183 nan 8.150 nan 0.000 0.483 85 L N 0.139 121.174 121.223 -0.313 0.000 2.325 85 L HA 0.483 4.823 4.340 0.000 0.000 0.279 85 L C -1.552 174.883 176.870 -0.725 0.000 1.054 85 L CA -0.237 54.370 54.840 -0.388 0.000 0.804 85 L CB 1.022 42.875 42.059 -0.343 0.000 1.200 85 L HN 0.642 nan 8.230 nan 0.000 0.436 86 Y N 1.872 121.981 120.300 -0.318 0.000 2.338 86 Y HA 0.449 4.999 4.550 0.000 0.000 0.333 86 Y C -0.783 174.976 175.900 -0.235 0.000 0.968 86 Y CA -0.621 57.336 58.100 -0.238 0.000 1.123 86 Y CB 1.271 39.559 38.460 -0.287 0.000 1.165 86 Y HN 0.283 nan 8.280 nan 0.000 0.452 87 Y N 1.452 121.870 120.300 0.196 0.000 2.387 87 Y HA 0.508 5.058 4.550 0.000 0.000 0.336 87 Y C 0.071 176.026 175.900 0.092 0.000 1.067 87 Y CA -0.953 57.248 58.100 0.169 0.000 1.114 87 Y CB 1.501 40.031 38.460 0.117 0.000 1.208 87 Y HN 0.637 nan 8.280 nan 0.000 0.458 88 c N 4.130 122.749 118.600 0.032 0.000 2.358 88 c HA 0.628 5.198 4.570 0.000 0.000 0.342 88 c C -0.682 173.288 174.090 -0.200 0.000 1.234 88 c CA -0.153 55.869 56.329 -0.512 0.000 1.969 88 c CB 0.320 42.521 42.510 -0.515 0.000 2.346 88 c HN 0.887 nan 8.230 nan 0.000 0.525 89 Q N 3.943 123.498 119.800 -0.407 0.000 2.295 89 Q HA 0.281 4.621 4.340 0.000 0.000 0.268 89 Q C -1.672 173.983 176.000 -0.574 0.000 1.010 89 Q CA -0.292 55.233 55.803 -0.463 0.000 0.856 89 Q CB 1.952 30.430 28.738 -0.434 0.000 1.349 89 Q HN 0.881 nan 8.270 nan 0.000 0.412 90 Q N 3.586 123.071 119.800 -0.526 0.000 2.290 90 Q HA 0.215 4.555 4.340 0.000 0.000 0.259 90 Q C -1.418 174.290 176.000 -0.486 0.000 0.941 90 Q CA -0.203 55.298 55.803 -0.503 0.000 0.912 90 Q CB 0.635 29.203 28.738 -0.283 0.000 1.244 90 Q HN 0.847 nan 8.270 nan 0.000 0.441 91 H N 3.036 121.796 119.070 -0.516 0.000 2.471 91 H HA 0.234 4.790 4.556 0.000 0.000 0.234 91 H C -0.739 174.303 175.328 -0.477 0.000 1.388 91 H CA -0.640 54.804 56.048 -1.007 0.000 1.198 91 H CB -0.245 28.788 29.762 -1.214 0.000 1.714 91 H HN 0.642 nan 8.280 nan 0.000 0.536 92 Y N 1.846 122.066 120.300 -0.132 0.000 2.506 92 Y HA 0.270 4.820 4.550 0.000 0.000 0.287 92 Y C 0.120 176.187 175.900 0.279 0.000 1.147 92 Y CA 0.952 59.086 58.100 0.057 0.000 1.241 92 Y CB 0.884 39.337 38.460 -0.011 0.000 1.279 92 Y HN 0.465 nan 8.280 nan 0.000 0.527 93 T N -0.413 114.353 114.554 0.354 0.000 2.933 93 T HA 0.455 4.805 4.350 0.000 0.000 0.305 93 T C -0.319 174.539 174.700 0.264 0.000 1.092 93 T CA -0.326 61.901 62.100 0.212 0.000 1.008 93 T CB 1.385 70.265 68.868 0.021 0.000 1.102 93 T HN 0.343 nan 8.240 nan 0.000 0.469 94 T N 1.337 115.815 114.554 -0.126 0.000 2.899 94 T HA 0.554 4.904 4.350 0.000 0.000 0.295 94 T C -2.072 172.544 174.700 -0.139 0.000 1.033 94 T CA -1.205 60.675 62.100 -0.368 0.000 1.084 94 T CB 0.027 68.503 68.868 -0.653 0.000 0.979 94 T HN 0.706 nan 8.240 nan 0.000 0.532 95 P HA 0.127 nan 4.420 nan 0.000 0.276 95 P C -0.497 176.833 177.300 0.050 0.000 1.230 95 P CA -0.664 62.353 63.100 -0.139 0.000 0.776 95 P CB 0.498 32.157 31.700 -0.069 0.000 0.888 96 W N 2.029 123.289 121.300 -0.067 0.000 2.193 96 W HA 0.219 4.879 4.660 0.000 0.000 0.338 96 W C 0.826 177.239 176.519 -0.175 0.000 1.310 96 W CA -0.479 56.782 57.345 -0.140 0.000 1.243 96 W CB 0.550 29.906 29.460 -0.174 0.000 1.165 96 W HN 0.354 nan 8.180 nan 0.000 0.566 97 T N -0.293 114.244 114.554 -0.029 0.000 2.900 97 T HA 0.665 5.015 4.350 0.000 0.000 0.303 97 T C -1.106 173.430 174.700 -0.274 0.000 1.142 97 T CA -1.016 61.048 62.100 -0.060 0.000 1.007 97 T CB 1.533 70.419 68.868 0.031 0.000 1.156 97 T HN 0.145 nan 8.240 nan 0.000 0.490 98 F N 0.231 120.170 119.950 -0.018 0.000 2.538 98 F HA 0.727 5.254 4.527 0.000 0.000 0.325 98 F C 1.178 176.978 175.800 -0.000 0.000 1.066 98 F CA -0.706 57.271 58.000 -0.038 0.000 0.946 98 F CB 1.632 40.580 39.000 -0.086 0.000 1.199 98 F HN 1.019 nan 8.300 nan 0.000 0.473 99 G N 0.001 108.928 108.800 0.211 0.000 2.634 99 G HA2 0.378 4.338 3.960 0.000 0.000 0.255 99 G HA3 0.378 4.338 3.960 0.000 0.000 0.255 99 G C 0.953 175.988 174.900 0.225 0.000 1.205 99 G CA -0.261 44.930 45.100 0.152 0.000 0.884 99 G HN 0.954 nan 8.290 nan 0.000 0.549 100 G N -1.237 107.651 108.800 0.146 0.000 2.679 100 G HA2 0.465 4.425 3.960 0.000 0.000 0.212 100 G HA3 0.465 4.425 3.960 0.000 0.000 0.212 100 G C 1.005 175.963 174.900 0.096 0.000 1.137 100 G CA 0.953 46.133 45.100 0.133 0.000 0.787 100 G HN 1.970 nan 8.290 nan 0.000 0.534 101 G N -1.892 106.918 108.800 0.016 0.000 2.692 101 G HA2 0.152 4.112 3.960 0.000 0.000 0.686 101 G HA3 0.152 4.112 3.960 0.000 0.000 0.686 101 G C -0.594 174.171 174.900 -0.225 0.000 1.243 101 G CA -0.351 44.552 45.100 -0.330 0.000 0.782 101 G HN 0.648 nan 8.290 nan 0.000 0.625 102 T N 1.321 115.744 114.554 -0.218 0.000 2.881 102 T HA 0.547 4.897 4.350 0.000 0.000 0.291 102 T C -0.153 174.495 174.700 -0.086 0.000 0.990 102 T CA -0.560 61.477 62.100 -0.105 0.000 0.976 102 T CB 1.649 70.549 68.868 0.055 0.000 0.970 102 T HN 0.788 nan 8.240 nan 0.000 0.438 103 K N 3.811 124.110 120.400 -0.169 0.000 2.253 103 K HA 0.547 4.867 4.320 0.000 0.000 0.277 103 K C -0.991 175.720 176.600 0.184 0.000 1.053 103 K CA -0.722 55.553 56.287 -0.020 0.000 0.892 103 K CB 0.184 32.626 32.500 -0.096 0.000 1.102 103 K HN 0.290 nan 8.250 nan 0.000 0.469 104 L N 4.339 125.705 121.223 0.239 0.000 2.349 104 L HA 0.344 4.684 4.340 0.000 0.000 0.275 104 L C -0.131 176.869 176.870 0.218 0.000 1.115 104 L CA 0.317 55.297 54.840 0.233 0.000 0.820 104 L CB 0.912 43.120 42.059 0.250 0.000 1.135 104 L HN 0.808 nan 8.230 nan 0.000 0.445 105 E N 3.173 123.486 120.200 0.190 0.000 2.340 105 E HA 0.523 4.873 4.350 0.000 0.000 0.273 105 E C -1.188 175.469 176.600 0.095 0.000 0.891 105 E CA -0.814 55.671 56.400 0.142 0.000 0.757 105 E CB 1.313 31.095 29.700 0.136 0.000 1.231 105 E HN 0.165 nan 8.360 nan 0.000 0.439 106 I N 2.316 122.928 120.570 0.070 0.000 2.533 106 I HA 0.102 4.272 4.170 0.000 0.000 0.284 106 I C 0.505 176.641 176.117 0.033 0.000 1.109 106 I CA -0.176 61.154 61.300 0.049 0.000 1.412 106 I CB 0.285 38.310 38.000 0.041 0.000 1.396 106 I HN 0.584 nan 8.210 nan 0.000 0.543 107 K N 7.879 128.297 120.400 0.030 0.000 2.298 107 K HA 0.333 4.653 4.320 0.000 0.000 0.280 107 K C 0.040 176.648 176.600 0.013 0.000 1.032 107 K CA -0.179 56.120 56.287 0.020 0.000 0.958 107 K CB 1.145 33.658 32.500 0.022 0.000 0.978 107 K HN 0.766 nan 8.250 nan 0.000 0.472 108 R N 0.000 120.504 120.500 0.006 0.000 2.786 108 R HA 0.000 4.340 4.340 0.000 0.000 0.208 108 R CA 0.000 56.102 56.100 0.004 0.000 0.921 108 R CB 0.000 30.302 30.300 0.003 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535