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 2zol_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHDSMAEPK TVYWDRDM 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.133 176.000 0.222 0.000 1.003 2 Q CA 0.000 55.951 55.803 0.247 0.000 1.022 2 Q CB 0.000 28.846 28.738 0.180 0.000 1.108 3 K N 1.699 122.276 120.400 0.295 0.000 2.345 3 K HA 0.497 4.818 4.320 0.002 0.000 0.255 3 K C -0.685 176.020 176.600 0.175 0.000 0.934 3 K CA -0.679 55.733 56.287 0.209 0.000 0.801 3 K CB 2.072 34.689 32.500 0.195 0.000 1.137 3 K HN 0.423 nan 8.250 nan 0.000 0.424 4 T N 4.496 119.120 114.554 0.118 0.000 2.834 4 T HA 0.131 4.482 4.350 0.002 0.000 0.298 4 T C -2.346 172.375 174.700 0.036 0.000 0.966 4 T CA -1.212 60.929 62.100 0.067 0.000 1.141 4 T CB 0.350 69.257 68.868 0.065 0.000 0.905 4 T HN 0.239 nan 8.240 nan 0.000 0.535 5 P HA 0.130 nan 4.420 nan 0.000 0.268 5 P C -0.397 176.915 177.300 0.018 0.000 1.205 5 P CA -0.357 62.736 63.100 -0.011 0.000 0.771 5 P CB 0.465 32.039 31.700 -0.209 0.000 0.858 6 Q N 2.289 122.120 119.800 0.051 0.000 2.271 6 Q HA 0.515 4.856 4.340 0.002 0.000 0.258 6 Q C -0.133 175.883 176.000 0.028 0.000 0.936 6 Q CA -0.329 55.496 55.803 0.036 0.000 0.909 6 Q CB 1.554 30.315 28.738 0.037 0.000 1.253 6 Q HN 0.434 nan 8.270 nan 0.000 0.440 7 I N 1.218 121.813 120.570 0.041 0.000 2.530 7 I HA 0.373 4.544 4.170 0.002 0.000 0.297 7 I C -0.141 176.051 176.117 0.125 0.000 1.011 7 I CA -0.733 60.604 61.300 0.062 0.000 1.107 7 I CB 1.831 39.849 38.000 0.030 0.000 1.285 7 I HN 0.265 nan 8.210 nan 0.000 0.436 8 Q N 4.473 124.400 119.800 0.211 0.000 2.292 8 Q HA 0.536 4.877 4.340 0.002 0.000 0.270 8 Q C -1.475 174.749 176.000 0.373 0.000 1.024 8 Q CA -0.699 55.293 55.803 0.316 0.000 0.768 8 Q CB 3.356 32.325 28.738 0.386 0.000 1.250 8 Q HN 0.429 nan 8.270 nan 0.000 0.447 9 V N 4.074 124.176 119.914 0.314 0.000 2.398 9 V HA 0.621 4.743 4.120 0.002 0.000 0.286 9 V C -0.881 175.477 176.094 0.441 0.000 1.026 9 V CA -0.557 61.876 62.300 0.222 0.000 0.868 9 V CB 0.208 32.143 31.823 0.186 0.000 0.982 9 V HN 0.735 nan 8.190 nan 0.000 0.443 10 Y N 1.629 122.023 120.300 0.157 0.000 2.702 10 Y HA 0.707 5.258 4.550 0.002 0.000 0.336 10 Y C -0.375 175.525 175.900 0.000 0.000 1.203 10 Y CA -1.221 57.024 58.100 0.241 0.000 1.072 10 Y CB 0.874 39.438 38.460 0.173 0.000 1.327 10 Y HN 0.553 nan 8.280 nan 0.000 0.456 11 S N 1.394 117.261 115.700 0.278 0.000 2.617 11 S HA 0.427 4.898 4.470 0.002 0.000 0.283 11 S C 0.792 175.481 174.600 0.147 0.000 1.189 11 S CA -0.504 57.746 58.200 0.083 0.000 1.036 11 S CB 2.128 65.491 63.200 0.272 0.000 1.014 11 S HN 1.032 nan 8.310 nan 0.000 0.522 12 R N 0.709 121.185 120.500 -0.040 0.000 2.081 12 R HA -0.055 4.287 4.340 0.002 0.000 0.235 12 R C 0.089 176.237 176.300 -0.253 0.000 1.131 12 R CA 1.200 57.179 56.100 -0.201 0.000 0.960 12 R CB -0.155 29.880 30.300 -0.441 0.000 0.856 12 R HN 0.782 nan 8.270 nan 0.000 0.436 13 H N -0.507 118.628 119.070 0.108 0.000 2.651 13 H HA 0.357 4.915 4.556 0.002 0.000 0.353 13 H C -2.344 173.065 175.328 0.134 0.000 1.178 13 H CA -3.037 53.067 56.048 0.092 0.000 1.224 13 H CB 1.098 30.892 29.762 0.052 0.000 1.702 13 H HN 0.032 nan 8.280 nan 0.000 0.550 14 P HA 0.051 nan 4.420 nan 0.000 0.267 14 P C -2.355 175.068 177.300 0.205 0.000 1.205 14 P CA -0.856 62.364 63.100 0.200 0.000 0.765 14 P CB -0.166 31.614 31.700 0.132 0.000 0.828 15 P HA 0.287 nan 4.420 nan 0.000 0.285 15 P C -0.756 176.641 177.300 0.162 0.000 1.259 15 P CA -0.112 63.147 63.100 0.266 0.000 0.794 15 P CB 1.162 33.188 31.700 0.545 0.000 0.940 16 E N 1.721 121.977 120.200 0.094 0.000 2.246 16 E HA 0.230 4.581 4.350 0.002 0.000 0.266 16 E C -0.538 176.083 176.600 0.035 0.000 0.880 16 E CA -0.900 55.535 56.400 0.059 0.000 0.762 16 E CB 1.144 30.862 29.700 0.031 0.000 1.180 16 E HN 0.359 nan 8.360 nan 0.000 0.416 17 N N 1.536 120.268 118.700 0.054 0.000 2.359 17 N HA -0.006 4.736 4.740 0.002 0.000 0.261 17 N C 1.015 176.532 175.510 0.012 0.000 1.267 17 N CA 1.483 54.562 53.050 0.047 0.000 0.864 17 N CB 0.972 39.495 38.487 0.060 0.000 1.063 17 N HN 0.952 nan 8.380 nan 0.000 0.474 18 G N 1.278 110.073 108.800 -0.008 0.000 2.241 18 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 18 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 18 G C 0.061 174.931 174.900 -0.050 0.000 0.998 18 G CA -0.079 45.008 45.100 -0.020 0.000 0.621 18 G HN 0.488 nan 8.290 nan 0.000 0.519 19 K N 1.775 122.133 120.400 -0.069 0.000 2.227 19 K HA 0.436 4.758 4.320 0.002 0.000 0.280 19 K C -2.487 174.020 176.600 -0.155 0.000 1.041 19 K CA -1.803 54.434 56.287 -0.084 0.000 0.905 19 K CB 1.497 33.963 32.500 -0.057 0.000 1.068 19 K HN 0.095 nan 8.250 nan 0.000 0.470 20 P HA 0.031 nan 4.420 nan 0.000 0.266 20 P C -0.234 176.981 177.300 -0.141 0.000 1.195 20 P CA 0.241 63.250 63.100 -0.153 0.000 0.768 20 P CB 0.561 32.218 31.700 -0.071 0.000 0.838 21 N N 1.797 120.375 118.700 -0.204 0.000 3.243 21 N HA 0.429 5.170 4.740 0.002 0.000 0.280 21 N C -1.815 173.747 175.510 0.088 0.000 1.545 21 N CA -0.391 52.619 53.050 -0.066 0.000 0.854 21 N CB 1.349 39.705 38.487 -0.218 0.000 1.612 21 N HN 0.007 nan 8.380 nan 0.000 0.577 22 I N 2.200 122.856 120.570 0.143 0.000 2.436 22 I HA 0.395 4.566 4.170 0.002 0.000 0.289 22 I C -0.479 175.612 176.117 -0.042 0.000 1.010 22 I CA -0.635 60.718 61.300 0.088 0.000 1.098 22 I CB 1.216 39.199 38.000 -0.028 0.000 1.266 22 I HN 0.426 nan 8.210 nan 0.000 0.434 23 L N 7.750 128.774 121.223 -0.331 0.000 2.282 23 L HA 0.499 4.840 4.340 0.002 0.000 0.288 23 L C -0.408 176.143 176.870 -0.531 0.000 1.033 23 L CA 0.070 54.430 54.840 -0.800 0.000 0.807 23 L CB 0.605 41.718 42.059 -1.577 0.000 1.209 23 L HN 0.437 nan 8.230 nan 0.000 0.423 24 N N 3.481 121.802 118.700 -0.631 0.000 2.405 24 N HA 0.383 5.124 4.740 0.002 0.000 0.299 24 N C -1.374 173.818 175.510 -0.529 0.000 1.075 24 N CA -0.350 52.340 53.050 -0.600 0.000 0.884 24 N CB 1.919 39.846 38.487 -0.934 0.000 1.194 24 N HN 0.591 nan 8.380 nan 0.000 0.491 25 c N 3.431 121.889 118.600 -0.238 0.000 2.321 25 c HA 0.386 4.957 4.570 0.002 0.000 0.323 25 c C -0.990 173.166 174.090 0.110 0.000 1.191 25 c CA -0.710 55.574 56.329 -0.076 0.000 1.455 25 c CB -1.440 41.027 42.510 -0.071 0.000 2.083 25 c HN 0.643 nan 8.230 nan 0.000 0.442 26 Y N 6.096 126.436 120.300 0.067 0.000 2.434 26 Y HA 0.599 5.150 4.550 0.002 0.000 0.341 26 Y C -0.344 175.658 175.900 0.171 0.000 0.965 26 Y CA -0.489 57.715 58.100 0.173 0.000 1.205 26 Y CB 0.907 39.557 38.460 0.316 0.000 1.121 26 Y HN 0.526 nan 8.280 nan 0.000 0.507 27 V N 5.981 125.885 119.914 -0.016 0.000 2.427 27 V HA 0.604 4.725 4.120 0.002 0.000 0.286 27 V C 0.065 176.204 176.094 0.075 0.000 1.034 27 V CA -0.343 61.949 62.300 -0.013 0.000 0.893 27 V CB 1.490 33.272 31.823 -0.068 0.000 0.982 27 V HN 0.812 nan 8.190 nan 0.000 0.452 28 T N 2.760 117.383 114.554 0.116 0.000 2.883 28 T HA 0.476 4.828 4.350 0.002 0.000 0.301 28 T C -0.238 174.575 174.700 0.188 0.000 1.158 28 T CA -0.329 61.808 62.100 0.062 0.000 1.007 28 T CB 1.742 70.475 68.868 -0.225 0.000 1.186 28 T HN 0.657 nan 8.240 nan 0.000 0.499 29 Q N -0.061 119.787 119.800 0.080 0.000 2.503 29 Q HA -0.154 4.187 4.340 0.002 0.000 0.267 29 Q C -0.708 175.373 176.000 0.134 0.000 1.030 29 Q CA 0.899 56.747 55.803 0.074 0.000 1.041 29 Q CB -1.746 27.032 28.738 0.067 0.000 1.406 29 Q HN 0.580 nan 8.270 nan 0.000 0.524 30 F N -2.192 117.807 119.950 0.082 0.000 2.470 30 F HA 0.885 5.414 4.527 0.003 0.000 0.329 30 F C 0.020 175.993 175.800 0.289 0.000 1.072 30 F CA -0.934 57.073 58.000 0.012 0.000 0.989 30 F CB 1.519 40.319 39.000 -0.332 0.000 1.193 30 F HN 0.027 nan 8.300 nan 0.000 0.481 31 H N 1.567 120.867 119.070 0.383 0.000 3.123 31 H HA 0.324 4.881 4.556 0.002 0.000 0.346 31 H C -3.211 172.404 175.328 0.479 0.000 1.138 31 H CA -1.649 54.645 56.048 0.411 0.000 1.273 31 H CB 3.027 32.962 29.762 0.287 0.000 1.926 31 H HN 0.512 nan 8.280 nan 0.000 0.524 32 P HA 0.109 nan 4.420 nan 0.000 0.273 32 P C -2.172 174.992 177.300 -0.228 0.000 1.250 32 P CA -1.037 61.771 63.100 -0.487 0.000 0.793 32 P CB 0.643 32.182 31.700 -0.268 0.000 1.011 33 P HA -0.170 nan 4.420 nan 0.000 0.218 33 P C 0.824 178.055 177.300 -0.115 0.000 1.148 33 P CA 1.439 64.079 63.100 -0.767 0.000 0.822 33 P CB -0.445 30.531 31.700 -1.207 0.000 0.784 34 H N 0.734 119.704 119.070 -0.166 0.000 3.004 34 H HA 0.272 4.829 4.556 0.002 0.000 0.316 34 H C -0.366 174.934 175.328 -0.047 0.000 1.014 34 H CA 0.433 56.419 56.048 -0.103 0.000 1.454 34 H CB -0.063 29.616 29.762 -0.138 0.000 1.472 34 H HN 0.025 nan 8.280 nan 0.000 0.571 35 I N 4.225 124.446 120.570 -0.582 0.000 2.918 35 I HA 0.200 4.372 4.170 0.002 0.000 0.301 35 I C -1.278 174.557 176.117 -0.469 0.000 1.312 35 I CA -0.624 60.426 61.300 -0.416 0.000 1.007 35 I CB 2.499 40.257 38.000 -0.403 0.000 1.281 35 I HN 0.628 nan 8.210 nan 0.000 0.440 36 E N 6.137 126.151 120.200 -0.310 0.000 2.224 36 E HA 0.591 4.942 4.350 0.002 0.000 0.265 36 E C -1.468 175.035 176.600 -0.162 0.000 0.878 36 E CA -0.461 55.810 56.400 -0.215 0.000 0.759 36 E CB 2.608 32.216 29.700 -0.152 0.000 1.164 36 E HN 0.334 nan 8.360 nan 0.000 0.414 37 I N 2.552 123.040 120.570 -0.137 0.000 2.466 37 I HA 0.268 4.439 4.170 0.002 0.000 0.289 37 I C -0.358 175.704 176.117 -0.092 0.000 1.026 37 I CA -0.511 60.719 61.300 -0.117 0.000 1.078 37 I CB 1.741 39.672 38.000 -0.115 0.000 1.249 37 I HN 0.332 nan 8.210 nan 0.000 0.429 38 Q N 5.842 125.590 119.800 -0.086 0.000 2.387 38 Q HA 0.700 5.041 4.340 0.002 0.000 0.273 38 Q C -1.216 174.735 176.000 -0.082 0.000 1.089 38 Q CA -0.957 54.801 55.803 -0.075 0.000 0.824 38 Q CB 3.361 32.061 28.738 -0.064 0.000 1.367 38 Q HN 0.530 nan 8.270 nan 0.000 0.443 39 M N 2.727 122.282 119.600 -0.074 0.000 2.259 39 M HA 0.480 4.961 4.480 0.002 0.000 0.304 39 M C -1.416 174.860 176.300 -0.040 0.000 1.019 39 M CA -0.534 54.721 55.300 -0.075 0.000 0.922 39 M CB 1.552 34.093 32.600 -0.098 0.000 1.600 39 M HN 0.363 nan 8.290 nan 0.000 0.433 40 L N 2.875 124.080 121.223 -0.029 0.000 2.346 40 L HA 0.601 4.943 4.340 0.002 0.000 0.276 40 L C -0.367 176.526 176.870 0.038 0.000 1.006 40 L CA -0.770 54.067 54.840 -0.005 0.000 0.817 40 L CB 1.799 43.839 42.059 -0.032 0.000 1.272 40 L HN 0.606 nan 8.230 nan 0.000 0.421 41 K N 3.302 123.715 120.400 0.021 0.000 2.293 41 K HA 0.282 4.603 4.320 0.002 0.000 0.267 41 K C -0.058 176.483 176.600 -0.099 0.000 1.010 41 K CA -0.389 55.845 56.287 -0.089 0.000 0.875 41 K CB 0.576 33.085 32.500 0.015 0.000 1.106 41 K HN 0.668 nan 8.250 nan 0.000 0.450 42 N N 3.065 121.679 118.700 -0.144 0.000 2.713 42 N HA -0.222 4.519 4.740 0.002 0.000 0.251 42 N C 0.544 176.058 175.510 0.008 0.000 1.117 42 N CA 1.588 54.602 53.050 -0.060 0.000 0.770 42 N CB -1.214 37.234 38.487 -0.064 0.000 1.137 42 N HN 1.066 nan 8.380 nan 0.000 0.566 43 G N -0.858 107.963 108.800 0.033 0.000 2.195 43 G HA2 -0.303 3.658 3.960 0.002 0.000 0.224 43 G HA3 -0.303 3.658 3.960 0.002 0.000 0.224 43 G C -0.105 174.805 174.900 0.017 0.000 0.990 43 G CA 0.498 45.626 45.100 0.047 0.000 0.639 43 G HN 0.566 nan 8.290 nan 0.000 0.514 44 K N 1.009 121.412 120.400 0.005 0.000 2.182 44 K HA 0.489 4.810 4.320 0.002 0.000 0.262 44 K C 0.428 177.028 176.600 0.000 0.000 0.957 44 K CA -0.810 55.479 56.287 0.002 0.000 0.842 44 K CB 0.899 33.401 32.500 0.003 0.000 1.099 44 K HN 0.129 nan 8.250 nan 0.000 0.438 45 K N 4.665 125.062 120.400 -0.005 0.000 2.491 45 K HA -0.020 4.301 4.320 0.002 0.000 0.279 45 K C -0.425 176.174 176.600 -0.003 0.000 1.026 45 K CA 0.124 56.404 56.287 -0.011 0.000 1.070 45 K CB 0.219 32.710 32.500 -0.016 0.000 0.887 45 K HN 0.490 nan 8.250 nan 0.000 0.481 46 I N 8.633 129.202 120.570 -0.003 0.000 2.416 46 I HA 0.050 4.222 4.170 0.002 0.000 0.288 46 I C -1.013 175.095 176.117 -0.015 0.000 1.051 46 I CA -1.773 59.529 61.300 0.004 0.000 1.375 46 I CB 1.146 39.152 38.000 0.010 0.000 1.407 46 I HN 0.702 nan 8.210 nan 0.000 0.516 47 P HA -0.139 nan 4.420 nan 0.000 0.213 47 P C 0.137 177.419 177.300 -0.030 0.000 1.170 47 P CA 1.314 64.403 63.100 -0.017 0.000 0.893 47 P CB 0.165 31.859 31.700 -0.009 0.000 0.784 48 K N 0.655 121.035 120.400 -0.033 0.000 2.265 48 K HA 0.353 4.674 4.320 0.002 0.000 0.242 48 K C -0.756 175.794 176.600 -0.083 0.000 1.137 48 K CA -0.380 55.877 56.287 -0.049 0.000 1.082 48 K CB 0.545 33.022 32.500 -0.038 0.000 1.731 48 K HN -0.085 nan 8.250 nan 0.000 0.392 49 V N 3.555 123.412 119.914 -0.095 0.000 2.364 49 V HA 0.058 4.179 4.120 0.002 0.000 0.272 49 V C 0.264 176.252 176.094 -0.178 0.000 1.036 49 V CA -0.713 61.503 62.300 -0.140 0.000 0.880 49 V CB 1.040 32.796 31.823 -0.112 0.000 0.991 49 V HN 0.511 nan 8.190 nan 0.000 0.460 50 E N 5.621 125.632 120.200 -0.316 0.000 2.257 50 E HA 0.255 4.606 4.350 0.002 0.000 0.278 50 E C -0.458 175.992 176.600 -0.249 0.000 1.049 50 E CA -0.189 55.992 56.400 -0.366 0.000 0.876 50 E CB 0.996 30.246 29.700 -0.750 0.000 1.035 50 E HN 0.409 nan 8.360 nan 0.000 0.419 51 M N 1.861 121.410 119.600 -0.084 0.000 2.238 51 M HA 0.146 4.628 4.480 0.002 0.000 0.350 51 M C 0.557 176.900 176.300 0.073 0.000 1.138 51 M CA -0.610 54.693 55.300 0.006 0.000 1.040 51 M CB 1.405 34.004 32.600 -0.003 0.000 1.639 51 M HN 0.387 nan 8.290 nan 0.000 0.451 52 S N 2.028 117.808 115.700 0.133 0.000 2.624 52 S HA 0.322 4.793 4.470 0.002 0.000 0.263 52 S C -0.176 174.486 174.600 0.103 0.000 1.287 52 S CA -0.748 57.535 58.200 0.139 0.000 0.990 52 S CB 0.871 64.177 63.200 0.175 0.000 0.950 52 S HN 0.609 nan 8.310 nan 0.000 0.561 53 D N 1.119 121.571 120.400 0.088 0.000 2.339 53 D HA 0.159 4.800 4.640 0.002 0.000 0.245 53 D C 0.328 176.669 176.300 0.068 0.000 1.115 53 D CA -0.087 53.954 54.000 0.069 0.000 0.917 53 D CB 0.426 41.260 40.800 0.057 0.000 1.192 53 D HN 0.468 nan 8.370 nan 0.000 0.428 54 M N 1.009 120.651 119.600 0.070 0.000 2.248 54 M HA 0.053 4.534 4.480 0.002 0.000 0.345 54 M C 0.048 176.366 176.300 0.031 0.000 1.243 54 M CA 0.680 56.029 55.300 0.082 0.000 1.090 54 M CB 0.405 33.076 32.600 0.118 0.000 1.683 54 M HN 0.257 nan 8.290 nan 0.000 0.450 55 S N 2.946 118.571 115.700 -0.125 0.000 2.685 55 S HA 0.886 5.358 4.470 0.002 0.000 0.282 55 S C -0.958 173.379 174.600 -0.438 0.000 1.159 55 S CA -0.821 57.164 58.200 -0.358 0.000 0.833 55 S CB 2.241 65.027 63.200 -0.690 0.000 1.151 55 S HN 0.598 nan 8.310 nan 0.000 0.485 56 F N -1.139 118.498 119.950 -0.521 0.000 2.645 56 F HA 0.874 5.401 4.527 0.001 0.000 0.310 56 F C -0.527 175.268 175.800 -0.009 0.000 1.102 56 F CA -0.789 56.968 58.000 -0.405 0.000 0.952 56 F CB 0.849 39.422 39.000 -0.710 0.000 1.326 56 F HN 0.441 nan 8.300 nan 0.000 0.456 57 S N 0.572 116.420 115.700 0.246 0.000 2.707 57 S HA 0.254 4.725 4.470 0.002 0.000 0.276 57 S C 0.887 175.455 174.600 -0.053 0.000 1.179 57 S CA -0.490 57.769 58.200 0.098 0.000 0.992 57 S CB 1.420 64.669 63.200 0.081 0.000 1.030 57 S HN 0.846 nan 8.310 nan 0.000 0.554 58 K N 0.636 120.931 120.400 -0.174 0.000 2.442 58 K HA -0.125 4.196 4.320 0.002 0.000 0.198 58 K C 0.363 176.665 176.600 -0.497 0.000 1.044 58 K CA 1.677 57.766 56.287 -0.331 0.000 0.948 58 K CB -0.317 32.030 32.500 -0.255 0.000 0.762 58 K HN 0.560 nan 8.250 nan 0.000 0.472 59 D N -1.163 119.054 120.400 -0.305 0.000 2.328 59 D HA -0.090 4.552 4.640 0.002 0.000 0.221 59 D C -0.062 176.150 176.300 -0.147 0.000 1.072 59 D CA -0.156 53.681 54.000 -0.272 0.000 0.850 59 D CB -0.488 40.260 40.800 -0.088 0.000 0.922 59 D HN 0.581 nan 8.370 nan 0.000 0.516 60 W N -0.051 121.275 121.300 0.044 0.000 0.883 60 W HA -0.302 4.358 4.660 0.001 0.000 0.225 60 W C 0.586 176.920 176.519 -0.310 0.000 0.945 60 W CA 0.476 57.738 57.345 -0.138 0.000 0.357 60 W CB -2.073 27.266 29.460 -0.203 0.000 1.943 60 W HN 0.179 nan 8.180 nan 0.000 1.179 61 S N 1.411 117.136 115.700 0.041 0.000 2.572 61 S HA 0.507 4.978 4.470 0.002 0.000 0.279 61 S C -0.241 174.253 174.600 -0.176 0.000 1.341 61 S CA -0.454 57.727 58.200 -0.032 0.000 1.043 61 S CB 0.642 63.862 63.200 0.033 0.000 0.887 61 S HN 0.078 nan 8.310 nan 0.000 0.516 62 F N 1.687 121.449 119.950 -0.314 0.000 2.370 62 F HA 0.584 5.113 4.527 0.002 0.000 0.324 62 F C 0.280 175.685 175.800 -0.659 0.000 1.116 62 F CA -0.550 57.129 58.000 -0.534 0.000 1.123 62 F CB 0.804 39.335 39.000 -0.781 0.000 1.238 62 F HN 0.777 nan 8.300 nan 0.000 0.536 63 Y N 0.374 120.607 120.300 -0.110 0.000 2.571 63 Y HA 0.801 5.352 4.550 0.002 0.000 0.341 63 Y C -1.657 174.390 175.900 0.246 0.000 1.076 63 Y CA -1.744 56.390 58.100 0.056 0.000 1.029 63 Y CB 1.518 39.946 38.460 -0.054 0.000 1.308 63 Y HN 0.639 nan 8.280 nan 0.000 0.461 64 I N 3.024 123.873 120.570 0.464 0.000 2.841 64 I HA 0.543 4.715 4.170 0.002 0.000 0.298 64 I C -2.275 174.067 176.117 0.375 0.000 1.304 64 I CA -1.203 60.316 61.300 0.365 0.000 1.019 64 I CB 2.280 40.451 38.000 0.284 0.000 1.282 64 I HN 0.842 nan 8.210 nan 0.000 0.432 65 L N 7.247 128.682 121.223 0.354 0.000 2.298 65 L HA 0.853 5.195 4.340 0.002 0.000 0.284 65 L C -0.590 176.410 176.870 0.218 0.000 1.013 65 L CA 0.026 55.062 54.840 0.326 0.000 0.824 65 L CB 1.309 43.542 42.059 0.290 0.000 1.221 65 L HN 0.658 nan 8.230 nan 0.000 0.418 66 A N 3.956 126.858 122.820 0.137 0.000 2.305 66 A HA 0.744 5.065 4.320 0.002 0.000 0.322 66 A C -1.128 176.488 177.584 0.053 0.000 1.187 66 A CA -0.258 51.812 52.037 0.055 0.000 0.825 66 A CB 0.243 19.229 19.000 -0.023 0.000 1.164 66 A HN 0.991 nan 8.150 nan 0.000 0.498 67 H N -1.165 117.847 119.070 -0.096 0.000 2.996 67 H HA 0.817 5.374 4.556 0.002 0.000 0.368 67 H C -0.783 174.472 175.328 -0.122 0.000 1.185 67 H CA -0.275 55.686 56.048 -0.145 0.000 1.160 67 H CB 1.737 31.420 29.762 -0.131 0.000 1.820 67 H HN 0.571 nan 8.280 nan 0.000 0.547 68 T N 1.236 115.714 114.554 -0.126 0.000 2.900 68 T HA 0.221 4.573 4.350 0.002 0.000 0.303 68 T C -1.023 173.661 174.700 -0.026 0.000 1.142 68 T CA -0.944 61.085 62.100 -0.120 0.000 1.007 68 T CB 1.368 70.158 68.868 -0.130 0.000 1.156 68 T HN 0.707 nan 8.240 nan 0.000 0.490 69 E N 2.538 122.749 120.200 0.019 0.000 2.384 69 E HA 0.392 4.743 4.350 0.002 0.000 0.266 69 E C -0.667 176.017 176.600 0.140 0.000 1.012 69 E CA 0.177 56.621 56.400 0.073 0.000 0.901 69 E CB 0.498 30.224 29.700 0.042 0.000 0.967 69 E HN 0.511 nan 8.360 nan 0.000 0.435 70 F N -1.366 118.487 119.950 -0.162 0.000 2.665 70 F HA 0.344 4.872 4.527 0.002 0.000 0.308 70 F C -1.297 174.407 175.800 -0.161 0.000 1.112 70 F CA -1.034 56.841 58.000 -0.208 0.000 0.972 70 F CB 1.289 39.995 39.000 -0.490 0.000 1.295 70 F HN 0.024 nan 8.300 nan 0.000 0.440 71 T N 5.436 119.789 114.554 -0.334 0.000 2.893 71 T HA 0.442 4.793 4.350 0.002 0.000 0.324 71 T C -2.749 171.801 174.700 -0.251 0.000 1.082 71 T CA -1.133 60.740 62.100 -0.378 0.000 0.983 71 T CB 0.979 69.769 68.868 -0.131 0.000 1.005 71 T HN 0.463 nan 8.240 nan 0.000 0.475 72 P HA 0.277 nan 4.420 nan 0.000 0.271 72 P C -0.191 177.205 177.300 0.160 0.000 1.218 72 P CA -0.195 62.953 63.100 0.081 0.000 0.780 72 P CB 0.779 32.566 31.700 0.146 0.000 0.901 73 T N -2.648 112.067 114.554 0.268 0.000 2.887 73 T HA 0.282 4.633 4.350 0.002 0.000 0.292 73 T C 1.178 175.987 174.700 0.181 0.000 1.087 73 T CA -0.711 61.491 62.100 0.170 0.000 1.009 73 T CB 1.424 70.367 68.868 0.124 0.000 1.203 73 T HN 0.469 nan 8.240 nan 0.000 0.518 74 E N 0.181 120.450 120.200 0.116 0.000 2.265 74 E HA -0.140 4.211 4.350 0.002 0.000 0.196 74 E C 1.442 178.091 176.600 0.081 0.000 0.996 74 E CA 1.666 58.121 56.400 0.092 0.000 0.832 74 E CB -0.614 29.120 29.700 0.057 0.000 0.756 74 E HN 0.795 nan 8.360 nan 0.000 0.491 75 T N -1.513 113.088 114.554 0.078 0.000 3.033 75 T HA 0.005 4.357 4.350 0.002 0.000 0.248 75 T C 0.361 175.087 174.700 0.044 0.000 1.040 75 T CA 0.073 62.203 62.100 0.049 0.000 1.133 75 T CB -0.177 68.711 68.868 0.033 0.000 0.895 75 T HN -0.065 nan 8.240 nan 0.000 0.465 76 D N 3.372 123.812 120.400 0.066 0.000 2.389 76 D HA 0.389 5.030 4.640 0.002 0.000 0.247 76 D C 0.368 176.658 176.300 -0.018 0.000 1.128 76 D CA 0.172 54.157 54.000 -0.026 0.000 0.884 76 D CB 1.154 41.925 40.800 -0.049 0.000 1.194 76 D HN 0.504 nan 8.370 nan 0.000 0.441 77 T N -0.843 113.629 114.554 -0.137 0.000 2.945 77 T HA 0.681 5.032 4.350 0.002 0.000 0.286 77 T C -0.683 173.889 174.700 -0.213 0.000 1.025 77 T CA -0.770 61.339 62.100 0.015 0.000 1.039 77 T CB 0.811 69.729 68.868 0.084 0.000 1.068 77 T HN 0.231 nan 8.240 nan 0.000 0.497 78 Y N -0.486 120.026 120.300 0.353 0.000 2.524 78 Y HA 0.711 5.262 4.550 0.002 0.000 0.347 78 Y C 0.103 176.093 175.900 0.150 0.000 1.005 78 Y CA -1.046 57.164 58.100 0.183 0.000 1.025 78 Y CB 2.419 40.878 38.460 -0.002 0.000 1.275 78 Y HN 1.180 nan 8.280 nan 0.000 0.460 79 A N 0.680 123.555 122.820 0.091 0.000 2.594 79 A HA 0.737 5.059 4.320 0.002 0.000 0.291 79 A C -1.874 175.623 177.584 -0.146 0.000 1.105 79 A CA -0.750 51.183 52.037 -0.173 0.000 0.694 79 A CB 1.383 20.005 19.000 -0.631 0.000 1.291 79 A HN 0.839 nan 8.150 nan 0.000 0.410 80 c N 0.795 119.291 118.600 -0.173 0.000 2.369 80 c HA 0.797 5.368 4.570 0.002 0.000 0.322 80 c C -0.022 173.985 174.090 -0.138 0.000 1.258 80 c CA -0.457 55.795 56.329 -0.129 0.000 1.487 80 c CB 0.297 42.752 42.510 -0.092 0.000 2.165 80 c HN 0.887 nan 8.230 nan 0.000 0.483 81 R N 4.424 124.853 120.500 -0.118 0.000 2.338 81 R HA 0.743 5.084 4.340 0.002 0.000 0.317 81 R C -1.458 174.786 176.300 -0.094 0.000 0.968 81 R CA -0.291 55.748 56.100 -0.102 0.000 0.849 81 R CB 1.221 31.468 30.300 -0.088 0.000 1.128 81 R HN 0.645 nan 8.270 nan 0.000 0.448 82 V N 5.085 124.946 119.914 -0.088 0.000 2.448 82 V HA 0.361 4.483 4.120 0.002 0.000 0.295 82 V C -0.547 175.502 176.094 -0.074 0.000 1.025 82 V CA -0.771 61.467 62.300 -0.104 0.000 0.859 82 V CB 1.817 33.563 31.823 -0.128 0.000 0.988 82 V HN 0.725 nan 8.190 nan 0.000 0.431 83 K N 3.370 123.723 120.400 -0.078 0.000 2.307 83 K HA 0.688 5.009 4.320 0.002 0.000 0.263 83 K C -1.139 175.454 176.600 -0.013 0.000 0.973 83 K CA -0.696 55.567 56.287 -0.040 0.000 0.846 83 K CB 1.648 34.122 32.500 -0.044 0.000 1.100 83 K HN 0.824 nan 8.250 nan 0.000 0.438 84 H N 0.483 119.500 119.070 -0.088 0.000 3.012 84 H HA 0.152 4.709 4.556 0.002 0.000 0.367 84 H C -0.058 175.266 175.328 -0.007 0.000 1.211 84 H CA -0.515 55.490 56.048 -0.072 0.000 1.139 84 H CB 1.529 31.227 29.762 -0.106 0.000 1.838 84 H HN 0.578 nan 8.280 nan 0.000 0.550 85 D N 1.283 121.390 120.400 -0.488 0.000 2.265 85 D HA -0.153 4.488 4.640 0.002 0.000 0.208 85 D C 1.628 177.920 176.300 -0.013 0.000 0.977 85 D CA 1.741 55.610 54.000 -0.219 0.000 0.871 85 D CB 0.052 40.696 40.800 -0.261 0.000 0.925 85 D HN 0.535 nan 8.370 nan 0.000 0.485 86 S N -0.813 115.000 115.700 0.188 0.000 2.496 86 S HA 0.032 4.504 4.470 0.002 0.000 0.224 86 S C 0.985 175.669 174.600 0.141 0.000 0.996 86 S CA -0.030 58.303 58.200 0.223 0.000 0.927 86 S CB 0.125 63.529 63.200 0.340 0.000 0.774 86 S HN 0.051 nan 8.310 nan 0.000 0.524 87 M N 1.060 120.735 119.600 0.125 0.000 2.268 87 M HA 0.583 5.064 4.480 0.002 0.000 0.344 87 M C 1.149 177.477 176.300 0.046 0.000 1.106 87 M CA -0.359 54.987 55.300 0.076 0.000 1.010 87 M CB 1.932 34.573 32.600 0.068 0.000 1.649 87 M HN 0.177 nan 8.290 nan 0.000 0.443 88 A N 2.813 125.655 122.820 0.036 0.000 1.877 88 A HA -0.076 4.245 4.320 0.002 0.000 0.216 88 A C 0.343 177.938 177.584 0.018 0.000 1.186 88 A CA 1.467 53.518 52.037 0.024 0.000 0.620 88 A CB -0.267 18.746 19.000 0.022 0.000 0.822 88 A HN 0.815 nan 8.150 nan 0.000 0.443 89 E N -0.790 119.422 120.200 0.019 0.000 2.244 89 E HA 0.547 4.898 4.350 0.002 0.000 0.266 89 E C -2.863 173.744 176.600 0.011 0.000 0.914 89 E CA -2.583 53.826 56.400 0.013 0.000 0.794 89 E CB 0.227 29.936 29.700 0.014 0.000 1.210 89 E HN 0.010 nan 8.360 nan 0.000 0.414 90 P HA 0.000 nan 4.420 nan 0.000 0.264 90 P C -0.955 176.340 177.300 -0.009 0.000 1.193 90 P CA -0.060 63.034 63.100 -0.009 0.000 0.763 90 P CB 0.419 32.108 31.700 -0.018 0.000 0.810 91 K N 2.067 122.457 120.400 -0.017 0.000 2.211 91 K HA 0.399 4.720 4.320 0.002 0.000 0.275 91 K C -0.717 175.857 176.600 -0.044 0.000 1.024 91 K CA -0.294 55.984 56.287 -0.016 0.000 0.887 91 K CB 0.539 33.034 32.500 -0.008 0.000 1.084 91 K HN 0.350 nan 8.250 nan 0.000 0.463 92 T N 2.853 117.378 114.554 -0.048 0.000 2.792 92 T HA 0.269 4.620 4.350 0.002 0.000 0.280 92 T C -1.361 173.268 174.700 -0.117 0.000 0.990 92 T CA -0.693 61.331 62.100 -0.127 0.000 0.960 92 T CB 1.434 70.197 68.868 -0.175 0.000 0.939 92 T HN 0.382 nan 8.240 nan 0.000 0.439 93 V N 5.113 124.941 119.914 -0.144 0.000 2.444 93 V HA 0.589 4.710 4.120 0.002 0.000 0.294 93 V C -1.526 174.519 176.094 -0.081 0.000 1.022 93 V CA -0.754 61.523 62.300 -0.039 0.000 0.850 93 V CB 0.725 32.570 31.823 0.035 0.000 0.992 93 V HN 0.837 nan 8.190 nan 0.000 0.426 94 Y N 4.661 125.018 120.300 0.096 0.000 2.304 94 Y HA 0.333 4.884 4.550 0.002 0.000 0.327 94 Y C 0.072 176.095 175.900 0.205 0.000 1.209 94 Y CA 0.202 58.385 58.100 0.139 0.000 1.299 94 Y CB 0.894 39.415 38.460 0.102 0.000 1.249 94 Y HN 0.832 nan 8.280 nan 0.000 0.519 95 W N 4.624 126.056 121.300 0.219 0.000 2.308 95 W HA 0.160 4.821 4.660 0.002 0.000 0.324 95 W C -0.752 175.873 176.519 0.176 0.000 1.387 95 W CA -0.581 56.859 57.345 0.159 0.000 1.250 95 W CB 0.281 29.819 29.460 0.130 0.000 1.257 95 W HN 0.386 nan 8.180 nan 0.000 0.554 96 D N 5.088 125.320 120.400 -0.280 0.000 2.425 96 D HA 0.237 4.878 4.640 0.002 0.000 0.240 96 D C 1.094 176.974 176.300 -0.700 0.000 1.080 96 D CA -0.437 53.320 54.000 -0.404 0.000 0.836 96 D CB 1.109 41.832 40.800 -0.129 0.000 1.125 96 D HN 0.538 nan 8.370 nan 0.000 0.525 97 R N 1.852 121.825 120.500 -0.878 0.000 2.139 97 R HA -0.108 4.233 4.340 0.002 0.000 0.243 97 R C 0.450 176.610 176.300 -0.234 0.000 1.145 97 R CA 1.212 56.915 56.100 -0.662 0.000 0.976 97 R CB 0.179 30.198 30.300 -0.467 0.000 0.866 97 R HN 0.413 nan 8.270 nan 0.000 0.449 98 D N -0.737 119.554 120.400 -0.183 0.000 2.340 98 D HA 0.091 4.733 4.640 0.002 0.000 0.220 98 D C 0.596 176.872 176.300 -0.040 0.000 1.039 98 D CA 0.790 54.742 54.000 -0.079 0.000 0.866 98 D CB 0.362 41.121 40.800 -0.068 0.000 0.913 98 D HN 0.180 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.577 119.600 -0.038 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.310 55.300 0.016 0.000 0.988 99 M CB 0.000 32.612 32.600 0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411