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 2i45_1_D DATA FIRST_RESID 4 DATA SEQUENCE ETINLKQHLA AIKEYWQPEI INRHGFQFHL VKLLGDYGWH THGYSDKVLF DATA SEQUENCE AVEGDXAVDF ADGGSXTIRE GEXAVVPKSV SHRPRSENGC SLVLIELSD 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.569 176.600 -0.051 0.000 1.382 4 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 4 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 5 T N -0.142 114.381 114.554 -0.052 0.000 2.904 5 T HA 0.591 4.941 4.350 0.000 0.000 0.290 5 T C 0.425 175.048 174.700 -0.128 0.000 1.018 5 T CA -0.693 61.357 62.100 -0.084 0.000 1.075 5 T CB 0.378 69.213 68.868 -0.056 0.000 0.986 5 T HN 0.247 nan 8.240 nan 0.000 0.523 6 I N 3.796 124.236 120.570 -0.216 0.000 2.312 6 I HA 0.308 4.478 4.170 0.000 0.000 0.290 6 I C 0.493 176.505 176.117 -0.176 0.000 1.008 6 I CA -1.185 59.938 61.300 -0.295 0.000 1.226 6 I CB 0.430 38.120 38.000 -0.516 0.000 1.371 6 I HN 0.767 nan 8.210 nan 0.000 0.468 7 N N 6.071 124.740 118.700 -0.050 0.000 2.411 7 N HA 0.061 4.801 4.740 0.000 0.000 0.259 7 N C 0.812 176.336 175.510 0.022 0.000 1.103 7 N CA -0.330 52.721 53.050 0.002 0.000 0.954 7 N CB 1.165 39.675 38.487 0.039 0.000 1.085 7 N HN 0.327 nan 8.380 nan 0.000 0.485 8 L N 4.545 125.761 121.223 -0.010 0.000 2.012 8 L HA -0.143 4.197 4.340 0.000 0.000 0.210 8 L C 2.240 179.129 176.870 0.032 0.000 1.073 8 L CA 1.610 56.451 54.840 0.002 0.000 0.748 8 L CB -0.595 41.484 42.059 0.033 0.000 0.891 8 L HN 0.573 nan 8.230 nan 0.000 0.431 9 K N -0.561 119.852 120.400 0.022 0.000 2.057 9 K HA -0.159 4.161 4.320 0.000 0.000 0.207 9 K C 2.058 178.660 176.600 0.003 0.000 1.049 9 K CA 1.283 57.572 56.287 0.004 0.000 0.931 9 K CB -0.283 32.216 32.500 -0.002 0.000 0.714 9 K HN 0.505 nan 8.250 nan 0.000 0.440 10 Q N -0.421 119.391 119.800 0.019 0.000 2.083 10 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 10 Q C 2.165 178.131 176.000 -0.056 0.000 0.969 10 Q CA 0.905 56.696 55.803 -0.020 0.000 0.838 10 Q CB -0.092 28.636 28.738 -0.016 0.000 0.900 10 Q HN 0.460 nan 8.270 nan 0.000 0.436 11 H N -0.134 118.900 119.070 -0.060 0.000 2.387 11 H HA -0.105 4.451 4.556 0.000 0.000 0.299 11 H C 1.906 177.192 175.328 -0.071 0.000 1.090 11 H CA 0.993 57.002 56.048 -0.065 0.000 1.332 11 H CB 0.351 30.071 29.762 -0.070 0.000 1.386 11 H HN 0.152 nan 8.280 nan 0.000 0.516 12 L N 0.499 121.744 121.223 0.038 0.000 2.109 12 L HA -0.034 4.306 4.340 0.000 0.000 0.207 12 L C 2.746 179.571 176.870 -0.075 0.000 1.086 12 L CA 1.365 56.184 54.840 -0.036 0.000 0.760 12 L CB -1.311 40.718 42.059 -0.050 0.000 0.910 12 L HN 0.152 nan 8.230 nan 0.000 0.437 13 A N -0.550 122.231 122.820 -0.066 0.000 1.972 13 A HA -0.036 4.284 4.320 0.000 0.000 0.219 13 A C 1.900 179.430 177.584 -0.089 0.000 1.169 13 A CA 1.283 53.274 52.037 -0.076 0.000 0.635 13 A CB -0.611 18.352 19.000 -0.062 0.000 0.810 13 A HN 0.326 nan 8.150 nan 0.000 0.446 14 A N -0.429 122.330 122.820 -0.101 0.000 2.840 14 A HA 0.580 4.900 4.320 0.000 0.000 0.269 14 A C 0.117 177.641 177.584 -0.100 0.000 1.439 14 A CA 0.007 51.978 52.037 -0.111 0.000 1.083 14 A CB -0.690 18.214 19.000 -0.159 0.000 1.019 14 A HN 0.365 nan 8.150 nan 0.000 0.607 15 I N -0.753 119.756 120.570 -0.102 0.000 2.599 15 I HA 0.257 4.427 4.170 0.000 0.000 0.285 15 I C 0.888 176.920 176.117 -0.140 0.000 1.168 15 I CA -0.339 60.894 61.300 -0.111 0.000 1.060 15 I CB 1.870 39.797 38.000 -0.121 0.000 1.249 15 I HN 0.229 nan 8.210 nan 0.000 0.442 16 K N 4.006 124.340 120.400 -0.110 0.000 2.063 16 K HA 0.366 4.686 4.320 0.000 0.000 0.204 16 K C 0.997 177.525 176.600 -0.121 0.000 1.039 16 K CA 1.494 57.721 56.287 -0.100 0.000 0.957 16 K CB -0.261 32.209 32.500 -0.051 0.000 0.764 16 K HN 0.691 nan 8.250 nan 0.000 0.447 17 E N -1.032 119.123 120.200 -0.075 0.000 2.602 17 E HA 0.577 4.927 4.350 0.000 0.000 0.255 17 E C 0.724 177.281 176.600 -0.073 0.000 1.268 17 E CA 0.320 56.717 56.400 -0.004 0.000 1.007 17 E CB 0.138 29.870 29.700 0.052 0.000 1.208 17 E HN 0.485 nan 8.360 nan 0.000 0.584 18 Y N -2.560 117.741 120.300 0.002 0.000 2.581 18 Y HA 0.187 4.737 4.550 0.000 0.000 0.271 18 Y C 0.850 176.611 175.900 -0.231 0.000 1.100 18 Y CA 0.033 58.076 58.100 -0.095 0.000 1.281 18 Y CB 0.911 39.362 38.460 -0.015 0.000 1.237 18 Y HN 0.629 nan 8.280 nan 0.000 0.514 19 W N 0.891 122.238 121.300 0.078 0.000 2.937 19 W HA 0.380 5.040 4.660 0.000 0.000 0.435 19 W C -0.349 176.144 176.519 -0.043 0.000 0.912 19 W CA -0.453 56.877 57.345 -0.024 0.000 2.209 19 W CB -0.006 29.341 29.460 -0.188 0.000 1.144 19 W HN -0.239 nan 8.180 nan 0.000 0.762 20 Q N 2.355 122.200 119.800 0.076 0.000 2.421 20 Q HA 0.252 4.592 4.340 0.000 0.000 0.242 20 Q C -2.152 173.859 176.000 0.018 0.000 1.024 20 Q CA -1.895 53.935 55.803 0.044 0.000 0.891 20 Q CB 0.879 29.626 28.738 0.015 0.000 1.222 20 Q HN -0.115 nan 8.270 nan 0.000 0.483 21 P HA 0.116 nan 4.420 nan 0.000 0.279 21 P C -0.744 176.586 177.300 0.050 0.000 1.239 21 P CA -0.388 62.757 63.100 0.076 0.000 0.789 21 P CB 1.025 32.830 31.700 0.175 0.000 0.933 22 E N 2.203 122.424 120.200 0.035 0.000 2.134 22 E HA 0.320 4.670 4.350 0.000 0.000 0.278 22 E C -0.736 175.852 176.600 -0.019 0.000 0.959 22 E CA -0.822 55.591 56.400 0.022 0.000 0.783 22 E CB 0.749 30.479 29.700 0.049 0.000 1.095 22 E HN 0.332 nan 8.360 nan 0.000 0.399 23 I N 5.222 125.755 120.570 -0.061 0.000 2.385 23 I HA 0.350 4.520 4.170 0.000 0.000 0.294 23 I C -0.220 175.858 176.117 -0.064 0.000 0.988 23 I CA -0.135 61.073 61.300 -0.154 0.000 1.265 23 I CB 1.010 38.912 38.000 -0.165 0.000 1.388 23 I HN 0.444 nan 8.210 nan 0.000 0.480 24 I N 5.574 126.123 120.570 -0.035 0.000 2.692 24 I HA 0.334 4.504 4.170 0.000 0.000 0.293 24 I C -1.118 175.085 176.117 0.144 0.000 1.200 24 I CA -0.749 60.569 61.300 0.030 0.000 1.036 24 I CB 2.218 40.191 38.000 -0.046 0.000 1.258 24 I HN 0.484 nan 8.210 nan 0.000 0.421 25 N N 4.945 123.705 118.700 0.100 0.000 2.314 25 N HA 0.575 5.315 4.740 0.000 0.000 0.294 25 N C -1.242 174.341 175.510 0.121 0.000 1.029 25 N CA -0.968 52.159 53.050 0.128 0.000 0.845 25 N CB 1.619 40.132 38.487 0.043 0.000 1.321 25 N HN 0.292 nan 8.380 nan 0.000 0.481 26 R N 2.053 122.689 120.500 0.227 0.000 2.500 26 R HA 0.334 4.674 4.340 0.000 0.000 0.299 26 R C -0.193 176.227 176.300 0.199 0.000 1.038 26 R CA -0.640 55.531 56.100 0.118 0.000 0.903 26 R CB 0.216 30.657 30.300 0.234 0.000 1.177 26 R HN 0.913 nan 8.270 nan 0.000 0.455 27 H N 0.712 119.863 119.070 0.136 0.000 1.452 27 H HA -0.274 4.282 4.556 0.000 0.000 0.090 27 H C 1.353 176.705 175.328 0.040 0.000 2.623 27 H CA 1.528 57.628 56.048 0.087 0.000 1.901 27 H CB -0.642 29.182 29.762 0.104 0.000 2.257 27 H HN 0.823 nan 8.280 nan 0.000 0.961 28 G N -0.009 108.839 108.800 0.080 0.000 3.186 28 G HA2 0.238 4.198 3.960 0.000 0.000 0.214 28 G HA3 0.238 4.198 3.960 0.000 0.000 0.214 28 G C -0.669 174.035 174.900 -0.327 0.000 1.222 28 G CA 0.239 45.250 45.100 -0.148 0.000 0.921 28 G HN 0.196 nan 8.290 nan 0.000 0.504 29 F N -0.999 118.957 119.950 0.011 0.000 2.508 29 F HA 0.503 5.030 4.527 0.000 0.000 0.325 29 F C 0.155 175.836 175.800 -0.198 0.000 1.090 29 F CA -1.179 56.735 58.000 -0.143 0.000 0.945 29 F CB 2.330 41.192 39.000 -0.230 0.000 1.156 29 F HN -0.031 nan 8.300 nan 0.000 0.463 30 Q N 3.133 122.890 119.800 -0.071 0.000 2.337 30 Q HA 0.615 4.955 4.340 0.000 0.000 0.266 30 Q C -1.919 173.941 176.000 -0.233 0.000 1.023 30 Q CA -0.481 55.280 55.803 -0.070 0.000 0.829 30 Q CB 1.401 30.151 28.738 0.020 0.000 1.306 30 Q HN 0.592 nan 8.270 nan 0.000 0.449 31 F N 2.043 121.995 119.950 0.004 0.000 2.520 31 F HA 0.457 4.984 4.527 -0.000 0.000 0.322 31 F C -0.039 175.697 175.800 -0.108 0.000 1.103 31 F CA -0.987 57.032 58.000 0.032 0.000 0.926 31 F CB 1.553 40.544 39.000 -0.014 0.000 1.154 31 F HN 0.449 nan 8.300 nan 0.000 0.453 32 H N 4.061 123.234 119.070 0.171 0.000 2.481 32 H HA 0.461 5.017 4.556 0.000 0.000 0.333 32 H C -1.073 174.299 175.328 0.074 0.000 1.066 32 H CA -0.771 55.334 56.048 0.095 0.000 1.209 32 H CB 2.266 32.061 29.762 0.055 0.000 1.445 32 H HN 0.440 nan 8.280 nan 0.000 0.488 33 L N 4.495 125.792 121.223 0.124 0.000 2.294 33 L HA 0.346 4.686 4.340 0.000 0.000 0.283 33 L C -0.260 176.617 176.870 0.011 0.000 1.015 33 L CA -0.587 54.285 54.840 0.054 0.000 0.831 33 L CB 1.202 43.282 42.059 0.035 0.000 1.217 33 L HN 0.345 nan 8.230 nan 0.000 0.420 34 V N 0.783 120.674 119.914 -0.039 0.000 3.130 34 V HA 0.591 4.711 4.120 0.000 0.000 0.310 34 V C -0.704 175.269 176.094 -0.202 0.000 1.158 34 V CA -1.208 61.021 62.300 -0.118 0.000 1.029 34 V CB 2.246 33.988 31.823 -0.134 0.000 1.057 34 V HN 0.467 nan 8.190 nan 0.000 0.436 35 K N 1.503 121.723 120.400 -0.300 0.000 2.358 35 K HA 0.706 5.026 4.320 0.000 0.000 0.260 35 K C -1.634 174.753 176.600 -0.355 0.000 0.956 35 K CA -0.544 55.555 56.287 -0.312 0.000 0.834 35 K CB 1.621 33.795 32.500 -0.543 0.000 1.102 35 K HN 0.434 nan 8.250 nan 0.000 0.431 36 L N 3.782 124.796 121.223 -0.348 0.000 2.312 36 L HA 0.473 4.813 4.340 0.000 0.000 0.281 36 L C -0.877 175.911 176.870 -0.136 0.000 1.070 36 L CA -0.439 54.056 54.840 -0.574 0.000 0.805 36 L CB 0.838 42.637 42.059 -0.434 0.000 1.174 36 L HN 0.430 nan 8.230 nan 0.000 0.434 37 L N 2.540 123.746 121.223 -0.028 0.000 2.438 37 L HA 0.780 5.120 4.340 0.000 0.000 0.270 37 L C 0.613 177.655 176.870 0.286 0.000 0.972 37 L CA 0.655 55.493 54.840 -0.003 0.000 0.831 37 L CB 1.374 43.133 42.059 -0.500 0.000 1.273 37 L HN 0.715 nan 8.230 nan 0.000 0.405 38 G N 3.937 112.828 108.800 0.151 0.000 2.793 38 G HA2 -0.327 3.633 3.960 0.000 0.000 0.334 38 G HA3 -0.327 3.633 3.960 0.000 0.000 0.334 38 G C -0.290 174.730 174.900 0.201 0.000 1.186 38 G CA 0.818 45.994 45.100 0.126 0.000 0.960 38 G HN 0.876 nan 8.290 nan 0.000 0.562 39 D N -2.365 118.110 120.400 0.126 0.000 2.717 39 D HA 0.552 5.192 4.640 0.000 0.000 0.223 39 D C -0.641 175.448 176.300 -0.352 0.000 1.240 39 D CA -0.233 53.746 54.000 -0.035 0.000 0.801 39 D CB 1.087 41.862 40.800 -0.042 0.000 1.556 39 D HN 0.586 nan 8.370 nan 0.000 0.462 40 Y N 2.159 122.085 120.300 -0.622 0.000 2.825 40 Y HA 0.468 5.019 4.550 0.000 0.000 0.259 40 Y C 0.512 176.249 175.900 -0.272 0.000 1.113 40 Y CA 0.582 58.271 58.100 -0.685 0.000 1.241 40 Y CB 0.320 37.928 38.460 -1.421 0.000 1.331 40 Y HN 0.742 nan 8.280 nan 0.000 0.570 41 G N 1.115 109.709 108.800 -0.343 0.000 2.508 41 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 41 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 41 G C -1.282 173.315 174.900 -0.506 0.000 1.287 41 G CA -0.377 44.517 45.100 -0.344 0.000 0.916 41 G HN 0.229 nan 8.290 nan 0.000 0.574 42 W N 1.430 122.440 121.300 -0.484 0.000 2.520 42 W HA 0.814 5.474 4.660 0.000 0.000 0.323 42 W C 0.493 176.588 176.519 -0.706 0.000 1.062 42 W CA -0.261 56.827 57.345 -0.427 0.000 1.215 42 W CB 1.346 30.637 29.460 -0.281 0.000 1.340 42 W HN 0.632 nan 8.180 nan 0.000 0.516 43 H N 0.233 119.111 119.070 -0.320 0.000 2.928 43 H HA 0.283 4.839 4.556 0.000 0.000 0.371 43 H C 0.471 175.606 175.328 -0.321 0.000 1.186 43 H CA -0.141 55.718 56.048 -0.315 0.000 1.134 43 H CB 2.173 31.710 29.762 -0.375 0.000 1.824 43 H HN 0.437 nan 8.280 nan 0.000 0.554 44 T N -2.597 111.957 114.554 0.001 0.000 3.085 44 T HA 0.093 4.443 4.350 0.000 0.000 0.241 44 T C -0.085 174.613 174.700 -0.005 0.000 0.988 44 T CA 0.154 62.270 62.100 0.027 0.000 1.117 44 T CB 0.315 69.231 68.868 0.079 0.000 0.978 44 T HN 0.898 nan 8.240 nan 0.000 0.454 45 H N 0.098 119.289 119.070 0.202 0.000 4.004 45 H HA -0.050 4.506 4.556 0.000 0.000 0.291 45 H C 0.844 176.255 175.328 0.139 0.000 0.724 45 H CA -0.303 55.844 56.048 0.165 0.000 0.836 45 H CB -1.079 28.776 29.762 0.155 0.000 1.308 45 H HN 0.553 nan 8.280 nan 0.000 0.319 46 G N 1.266 110.222 108.800 0.261 0.000 2.848 46 G HA2 -0.043 3.917 3.960 0.000 0.000 0.213 46 G HA3 -0.043 3.917 3.960 0.000 0.000 0.213 46 G C 0.720 175.729 174.900 0.181 0.000 1.101 46 G CA 0.366 45.578 45.100 0.188 0.000 0.778 46 G HN 0.624 nan 8.290 nan 0.000 0.536 47 Y N 1.135 121.484 120.300 0.082 0.000 2.479 47 Y HA 0.539 5.088 4.550 -0.000 0.000 0.283 47 Y C 1.181 177.103 175.900 0.036 0.000 1.109 47 Y CA 0.780 58.908 58.100 0.047 0.000 1.239 47 Y CB 0.698 39.177 38.460 0.032 0.000 1.108 47 Y HN 0.200 nan 8.280 nan 0.000 0.548 48 S N 0.089 115.889 115.700 0.166 0.000 2.548 48 S HA 0.415 4.885 4.470 0.000 0.000 0.276 48 S C -1.046 173.596 174.600 0.071 0.000 1.129 48 S CA -0.949 57.299 58.200 0.081 0.000 0.931 48 S CB 0.596 63.879 63.200 0.138 0.000 1.068 48 S HN 0.082 nan 8.310 nan 0.000 0.480 49 D N 1.808 122.240 120.400 0.054 0.000 2.515 49 D HA 0.163 4.803 4.640 0.000 0.000 0.230 49 D C -0.076 176.247 176.300 0.038 0.000 1.181 49 D CA 1.044 55.086 54.000 0.069 0.000 0.875 49 D CB 0.380 41.206 40.800 0.044 0.000 1.213 49 D HN 0.477 nan 8.370 nan 0.000 0.478 50 K N 0.225 120.645 120.400 0.034 0.000 2.316 50 K HA 0.489 4.809 4.320 0.000 0.000 0.251 50 K C -1.007 175.602 176.600 0.015 0.000 0.934 50 K CA -0.972 55.301 56.287 -0.024 0.000 0.802 50 K CB 2.274 34.682 32.500 -0.153 0.000 1.171 50 K HN 0.067 nan 8.250 nan 0.000 0.426 51 V N 4.098 124.021 119.914 0.014 0.000 2.461 51 V HA 0.188 4.308 4.120 0.000 0.000 0.275 51 V C -0.495 175.635 176.094 0.060 0.000 1.047 51 V CA -0.619 61.701 62.300 0.034 0.000 0.955 51 V CB 0.578 32.409 31.823 0.015 0.000 0.988 51 V HN 0.487 nan 8.190 nan 0.000 0.471 52 L N 6.350 127.621 121.223 0.081 0.000 2.296 52 L HA 0.506 4.846 4.340 0.000 0.000 0.286 52 L C -0.565 176.417 176.870 0.187 0.000 1.023 52 L CA 0.065 54.966 54.840 0.101 0.000 0.812 52 L CB 1.234 43.333 42.059 0.066 0.000 1.223 52 L HN 0.578 nan 8.230 nan 0.000 0.421 53 F N 3.659 123.617 119.950 0.013 0.000 2.427 53 F HA 0.718 5.245 4.527 0.000 0.000 0.348 53 F C 0.114 175.915 175.800 0.003 0.000 1.125 53 F CA -1.581 56.424 58.000 0.009 0.000 0.989 53 F CB 1.207 40.215 39.000 0.013 0.000 1.165 53 F HN 0.523 nan 8.300 nan 0.000 0.442 54 A N 6.365 128.986 122.820 -0.331 0.000 2.539 54 A HA 0.476 4.796 4.320 0.000 0.000 0.306 54 A C 0.578 177.633 177.584 -0.882 0.000 1.392 54 A CA -0.206 51.564 52.037 -0.446 0.000 1.060 54 A CB -0.447 18.440 19.000 -0.189 0.000 1.134 54 A HN 0.758 nan 8.150 nan 0.000 0.542 55 V N 2.334 121.757 119.914 -0.820 0.000 2.283 55 V HA -0.138 3.982 4.120 0.000 0.000 0.243 55 V C 2.212 178.092 176.094 -0.357 0.000 1.039 55 V CA 2.375 64.235 62.300 -0.734 0.000 1.016 55 V CB -0.542 31.027 31.823 -0.424 0.000 0.650 55 V HN 0.965 nan 8.190 nan 0.000 0.449 56 E N -1.181 118.876 120.200 -0.237 0.000 2.332 56 E HA 0.254 4.604 4.350 0.000 0.000 0.202 56 E C 1.315 177.857 176.600 -0.097 0.000 0.877 56 E CA 0.669 56.986 56.400 -0.138 0.000 0.979 56 E CB 0.897 30.533 29.700 -0.108 0.000 0.969 56 E HN 0.527 nan 8.360 nan 0.000 0.495 57 G N -0.392 108.352 108.800 -0.093 0.000 3.302 57 G HA2 0.270 4.230 3.960 0.000 0.000 0.170 57 G HA3 0.270 4.230 3.960 0.000 0.000 0.170 57 G C -0.802 174.062 174.900 -0.060 0.000 1.119 57 G CA -0.349 44.716 45.100 -0.058 0.000 0.826 57 G HN 0.017 nan 8.290 nan 0.000 0.646 61 V N 2.624 122.460 119.914 -0.131 0.000 2.419 61 V HA 0.363 4.483 4.120 0.000 0.000 0.287 61 V C -1.051 174.742 176.094 -0.502 0.000 1.017 61 V CA -0.777 61.347 62.300 -0.294 0.000 0.844 61 V CB 1.413 33.054 31.823 -0.304 0.000 1.011 61 V HN 0.846 nan 8.190 nan 0.000 0.429 62 D N 3.738 123.857 120.400 -0.470 0.000 2.339 62 D HA 0.477 5.117 4.640 0.000 0.000 0.245 62 D C -0.514 175.445 176.300 -0.569 0.000 1.115 62 D CA 0.363 54.141 54.000 -0.371 0.000 0.917 62 D CB 1.401 42.053 40.800 -0.246 0.000 1.192 62 D HN 0.258 nan 8.370 nan 0.000 0.428 63 F N -0.530 119.530 119.950 0.183 0.000 2.579 63 F HA 0.408 4.935 4.527 0.000 0.000 0.324 63 F C 1.381 177.450 175.800 0.449 0.000 1.058 63 F CA -1.068 57.118 58.000 0.310 0.000 0.944 63 F CB 1.308 40.415 39.000 0.179 0.000 1.245 63 F HN 0.345 nan 8.300 nan 0.000 0.477 64 A N 0.621 123.812 122.820 0.618 0.000 1.917 64 A HA -0.256 4.064 4.320 0.000 0.000 0.219 64 A C 1.887 179.576 177.584 0.175 0.000 1.182 64 A CA 2.313 54.490 52.037 0.235 0.000 0.633 64 A CB -0.983 18.091 19.000 0.124 0.000 0.819 64 A HN 0.861 nan 8.150 nan 0.000 0.448 65 D N -1.809 118.719 120.400 0.213 0.000 2.309 65 D HA 0.146 4.786 4.640 0.000 0.000 0.212 65 D C 1.299 177.688 176.300 0.148 0.000 0.968 65 D CA 1.615 55.694 54.000 0.133 0.000 0.882 65 D CB -0.648 40.201 40.800 0.082 0.000 0.918 65 D HN 1.011 nan 8.370 nan 0.000 0.503 66 G N -0.939 107.997 108.800 0.227 0.000 2.213 66 G HA2 -0.155 3.805 3.960 0.000 0.000 0.226 66 G HA3 -0.155 3.805 3.960 0.000 0.000 0.226 66 G C 0.690 175.703 174.900 0.188 0.000 0.992 66 G CA 0.256 45.469 45.100 0.189 0.000 0.632 66 G HN 0.797 nan 8.290 nan 0.000 0.511 67 G N -0.261 108.669 108.800 0.217 0.000 2.636 67 G HA2 0.576 4.536 3.960 0.000 0.000 0.246 67 G HA3 0.576 4.536 3.960 0.000 0.000 0.246 67 G C 0.129 175.218 174.900 0.316 0.000 1.216 67 G CA 1.232 46.468 45.100 0.226 0.000 0.854 67 G HN 1.284 nan 8.290 nan 0.000 0.572 71 I N 3.093 123.681 120.570 0.030 0.000 2.359 71 I HA 0.424 4.594 4.170 0.000 0.000 0.284 71 I C 0.575 176.703 176.117 0.017 0.000 1.018 71 I CA -0.679 60.641 61.300 0.033 0.000 1.173 71 I CB 1.079 39.097 38.000 0.031 0.000 1.326 71 I HN 0.275 nan 8.210 nan 0.000 0.462 72 R N 3.778 124.293 120.500 0.025 0.000 2.528 72 R HA 0.249 4.589 4.340 0.000 0.000 0.271 72 R C 0.105 176.404 176.300 -0.000 0.000 1.056 72 R CA -0.860 55.246 56.100 0.011 0.000 1.117 72 R CB 0.919 31.231 30.300 0.019 0.000 1.085 72 R HN 0.542 nan 8.270 nan 0.000 0.530 73 E N 0.309 120.492 120.200 -0.028 0.000 2.829 73 E HA -0.180 4.170 4.350 0.000 0.000 0.264 73 E C 0.584 177.188 176.600 0.007 0.000 0.922 73 E CA 1.432 57.799 56.400 -0.055 0.000 0.960 73 E CB 0.059 29.733 29.700 -0.043 0.000 0.918 73 E HN 0.782 nan 8.360 nan 0.000 0.497 74 G N 3.140 111.954 108.800 0.022 0.000 2.162 74 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 74 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 74 G C 0.058 175.175 174.900 0.361 0.000 0.976 74 G CA 0.495 45.747 45.100 0.253 0.000 0.655 74 G HN 0.589 nan 8.290 nan 0.000 0.533 78 V N -1.351 118.600 119.914 0.062 0.000 2.715 78 V HA 0.911 5.031 4.120 0.000 0.000 0.310 78 V C -0.746 175.388 176.094 0.068 0.000 1.054 78 V CA -0.755 61.578 62.300 0.055 0.000 0.928 78 V CB 1.545 33.392 31.823 0.041 0.000 1.007 78 V HN 1.159 nan 8.190 nan 0.000 0.437 79 V N 5.974 125.925 119.914 0.062 0.000 2.349 79 V HA 0.452 4.572 4.120 0.000 0.000 0.284 79 V C -2.142 174.007 176.094 0.091 0.000 1.014 79 V CA -1.601 60.729 62.300 0.050 0.000 0.826 79 V CB 1.572 33.339 31.823 -0.093 0.000 1.009 79 V HN 0.923 nan 8.190 nan 0.000 0.431 80 P HA 0.078 nan 4.420 nan 0.000 0.268 80 P C -0.141 177.230 177.300 0.118 0.000 1.208 80 P CA -0.233 62.910 63.100 0.071 0.000 0.777 80 P CB 0.743 32.462 31.700 0.031 0.000 0.875 81 K N 1.175 121.646 120.400 0.119 0.000 2.591 81 K HA -0.019 4.301 4.320 0.000 0.000 0.280 81 K C 0.721 177.384 176.600 0.106 0.000 0.964 81 K CA 0.863 57.229 56.287 0.132 0.000 1.014 81 K CB -0.496 32.047 32.500 0.071 0.000 0.877 81 K HN 0.475 nan 8.250 nan 0.000 0.502 82 S N -1.081 114.692 115.700 0.120 0.000 3.698 82 S HA -0.126 4.344 4.470 0.000 0.000 0.338 82 S C -0.345 174.318 174.600 0.105 0.000 1.089 82 S CA 0.395 58.655 58.200 0.099 0.000 0.991 82 S CB -1.092 62.151 63.200 0.071 0.000 0.909 82 S HN 0.423 nan 8.310 nan 0.000 0.485 83 V N 1.632 121.629 119.914 0.139 0.000 2.487 83 V HA 0.602 4.722 4.120 0.000 0.000 0.298 83 V C 0.459 176.737 176.094 0.306 0.000 1.028 83 V CA -0.403 62.018 62.300 0.202 0.000 0.860 83 V CB 2.004 33.947 31.823 0.200 0.000 0.991 83 V HN 0.512 nan 8.190 nan 0.000 0.427 84 S N 6.205 122.078 115.700 0.289 0.000 2.533 84 S HA 0.371 4.841 4.470 0.000 0.000 0.282 84 S C -0.428 174.488 174.600 0.527 0.000 1.304 84 S CA -0.132 58.272 58.200 0.340 0.000 1.063 84 S CB -0.186 63.171 63.200 0.262 0.000 0.881 84 S HN 1.031 nan 8.310 nan 0.000 0.493 85 H N 2.291 121.509 119.070 0.246 0.000 3.037 85 H HA 0.426 4.982 4.556 0.000 0.000 0.336 85 H C -1.302 173.650 175.328 -0.627 0.000 1.323 85 H CA -1.131 54.787 56.048 -0.216 0.000 1.159 85 H CB 0.909 30.496 29.762 -0.292 0.000 1.882 85 H HN 0.685 nan 8.280 nan 0.000 0.535 86 R N 2.324 122.229 120.500 -0.992 0.000 2.422 86 R HA 0.343 4.683 4.340 0.000 0.000 0.307 86 R C -3.096 172.929 176.300 -0.457 0.000 1.004 86 R CA -1.714 53.785 56.100 -1.002 0.000 0.882 86 R CB 1.767 31.071 30.300 -1.660 0.000 1.164 86 R HN 0.367 nan 8.270 nan 0.000 0.489 87 P HA 0.161 nan 4.420 nan 0.000 0.281 87 P C -1.378 175.963 177.300 0.068 0.000 1.252 87 P CA -0.134 62.959 63.100 -0.011 0.000 0.778 87 P CB 0.963 32.725 31.700 0.104 0.000 0.895 88 R N 0.676 121.204 120.500 0.047 0.000 2.707 88 R HA 0.719 5.059 4.340 0.000 0.000 0.272 88 R C -1.577 174.770 176.300 0.078 0.000 1.011 88 R CA -0.911 55.255 56.100 0.110 0.000 0.893 88 R CB 1.112 31.424 30.300 0.020 0.000 1.233 88 R HN 0.255 nan 8.270 nan 0.000 0.464 89 S N 0.658 116.423 115.700 0.108 0.000 2.745 89 S HA 0.106 4.576 4.470 0.000 0.000 0.283 89 S C 0.389 175.015 174.600 0.044 0.000 1.170 89 S CA -0.576 57.654 58.200 0.051 0.000 1.119 89 S CB 1.444 64.660 63.200 0.028 0.000 1.035 89 S HN 0.810 nan 8.310 nan 0.000 0.483 90 E N 3.840 124.056 120.200 0.026 0.000 2.068 90 E HA -0.191 4.159 4.350 0.000 0.000 0.207 90 E C 1.208 177.813 176.600 0.008 0.000 1.032 90 E CA 2.094 58.504 56.400 0.017 0.000 0.839 90 E CB 0.035 29.742 29.700 0.012 0.000 0.758 90 E HN 0.730 nan 8.360 nan 0.000 0.457 91 N N -1.072 117.631 118.700 0.005 0.000 2.205 91 N HA 0.172 4.912 4.740 0.000 0.000 0.201 91 N C -0.506 175.005 175.510 0.001 0.000 1.128 91 N CA 0.716 53.766 53.050 0.000 0.000 0.867 91 N CB 1.289 39.778 38.487 0.003 0.000 0.996 91 N HN 0.220 nan 8.380 nan 0.000 0.503 92 G N 1.060 109.863 108.800 0.006 0.000 3.055 92 G HA2 -0.108 3.852 3.960 0.000 0.000 0.685 92 G HA3 -0.108 3.852 3.960 0.000 0.000 0.685 92 G C -1.321 173.594 174.900 0.026 0.000 1.212 92 G CA -0.827 44.295 45.100 0.037 0.000 0.822 92 G HN 0.211 nan 8.290 nan 0.000 0.610 93 C N 1.992 121.301 119.300 0.015 0.000 2.686 93 C HA 0.849 5.309 4.460 0.000 0.000 0.318 93 C C 0.355 175.295 174.990 -0.084 0.000 1.160 93 C CA -0.060 58.928 59.018 -0.050 0.000 1.396 93 C CB 1.413 29.109 27.740 -0.073 0.000 1.924 93 C HN 1.259 nan 8.230 nan 0.000 0.471 94 S N 5.038 120.667 115.700 -0.118 0.000 2.422 94 S HA 0.578 5.048 4.470 0.000 0.000 0.308 94 S C -0.711 173.786 174.600 -0.172 0.000 1.097 94 S CA -0.427 57.684 58.200 -0.150 0.000 1.099 94 S CB 0.925 64.039 63.200 -0.143 0.000 0.976 94 S HN 0.720 nan 8.310 nan 0.000 0.471 95 L N 4.307 125.442 121.223 -0.146 0.000 2.346 95 L HA 0.647 4.987 4.340 0.000 0.000 0.276 95 L C -1.244 175.602 176.870 -0.040 0.000 1.006 95 L CA -0.794 53.977 54.840 -0.114 0.000 0.817 95 L CB 1.529 43.532 42.059 -0.093 0.000 1.272 95 L HN 0.388 nan 8.230 nan 0.000 0.421 96 V N 5.615 125.539 119.914 0.018 0.000 2.459 96 V HA 0.437 4.557 4.120 0.000 0.000 0.295 96 V C -0.121 176.070 176.094 0.162 0.000 1.029 96 V CA -0.546 61.833 62.300 0.131 0.000 0.874 96 V CB 1.795 33.749 31.823 0.219 0.000 0.985 96 V HN 0.578 nan 8.190 nan 0.000 0.438 97 L N 5.144 126.467 121.223 0.167 0.000 2.329 97 L HA 0.623 4.963 4.340 0.000 0.000 0.279 97 L C -0.863 176.084 176.870 0.129 0.000 1.014 97 L CA -0.360 54.547 54.840 0.110 0.000 0.814 97 L CB 1.838 43.915 42.059 0.030 0.000 1.257 97 L HN 0.478 nan 8.230 nan 0.000 0.424 98 I N 3.304 123.895 120.570 0.035 0.000 2.404 98 I HA 0.443 4.613 4.170 0.000 0.000 0.293 98 I C -0.044 176.034 176.117 -0.066 0.000 0.992 98 I CA -0.084 61.148 61.300 -0.114 0.000 1.149 98 I CB 1.648 39.541 38.000 -0.180 0.000 1.315 98 I HN 0.662 nan 8.210 nan 0.000 0.446 99 E N 5.306 125.476 120.200 -0.051 0.000 2.442 99 E HA 0.481 4.831 4.350 0.000 0.000 0.271 99 E C -1.113 175.563 176.600 0.127 0.000 1.002 99 E CA -0.738 55.697 56.400 0.058 0.000 0.864 99 E CB 1.145 30.852 29.700 0.012 0.000 1.573 99 E HN 0.166 nan 8.360 nan 0.000 0.456 100 L N 0.234 121.516 121.223 0.098 0.000 2.615 100 L HA 0.382 4.722 4.340 0.000 0.000 0.155 100 L C 0.490 177.357 176.870 -0.006 0.000 1.194 100 L CA 0.564 55.424 54.840 0.034 0.000 1.826 100 L CB -0.089 42.075 42.059 0.174 0.000 2.324 100 L HN 0.818 nan 8.230 nan 0.000 0.520 101 S N -3.069 112.608 115.700 -0.039 0.000 3.554 101 S HA 0.322 4.792 4.470 0.000 0.000 0.300 101 S C -1.803 172.525 174.600 -0.453 0.000 1.181 101 S CA -0.578 57.508 58.200 -0.191 0.000 1.296 101 S CB 0.268 63.396 63.200 -0.120 0.000 1.613 101 S HN 0.523 nan 8.310 nan 0.000 0.487 102 D N 0.000 120.210 120.400 -0.317 0.000 6.856 102 D HA 0.000 4.640 4.640 0.000 0.000 0.175 102 D CA 0.000 53.786 54.000 -0.356 0.000 0.868 102 D CB 0.000 40.638 40.800 -0.270 0.000 0.688 102 D HN 0.000 nan 8.370 nan 0.000 0.683