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 1wz7_1_A DATA FIRST_RESID -2 DATA SEQUENCE ATXXSHTILL VQPTKRPEGR TYADYESVNE CXEGVCKXYE EHLKRXNPNS DATA SEQUENCE PSITYDISQL FDFIDDLADL SCLVYRADTQ TYQPYNKDWI KEKIYVLLRR DATA SEQUENCE QAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.632 177.584 0.080 0.000 1.274 -2 A CA 0.000 52.080 52.037 0.071 0.000 0.836 -2 A CB 0.000 19.056 19.000 0.093 0.000 0.831 3 H N 2.081 121.287 119.070 0.226 0.000 3.140 3 H HA 0.281 4.836 4.556 -0.002 0.000 0.316 3 H C -0.084 175.465 175.328 0.368 0.000 0.986 3 H CA 1.561 57.757 56.048 0.246 0.000 1.397 3 H CB 0.366 30.234 29.762 0.176 0.000 1.377 3 H HN 0.476 nan 8.280 nan 0.000 0.585 4 T N 6.687 121.117 114.554 -0.207 0.000 2.861 4 T HA 0.441 4.790 4.350 -0.002 0.000 0.287 4 T C -0.152 174.542 174.700 -0.010 0.000 1.003 4 T CA -0.698 61.439 62.100 0.061 0.000 0.977 4 T CB 0.864 69.835 68.868 0.172 0.000 0.996 4 T HN 0.469 nan 8.240 nan 0.000 0.448 5 I N 3.250 123.865 120.570 0.076 0.000 2.362 5 I HA 0.409 4.578 4.170 -0.002 0.000 0.289 5 I C -0.854 175.356 176.117 0.156 0.000 0.994 5 I CA -0.963 60.380 61.300 0.071 0.000 1.158 5 I CB 1.620 39.561 38.000 -0.097 0.000 1.315 5 I HN 0.311 nan 8.210 nan 0.000 0.451 6 L N 8.139 129.519 121.223 0.261 0.000 2.275 6 L HA 0.514 4.852 4.340 -0.002 0.000 0.288 6 L C -0.942 176.060 176.870 0.220 0.000 1.046 6 L CA -0.048 54.948 54.840 0.261 0.000 0.805 6 L CB 0.907 43.198 42.059 0.387 0.000 1.193 6 L HN 0.447 nan 8.230 nan 0.000 0.426 7 L N 6.231 127.545 121.223 0.151 0.000 2.305 7 L HA 0.574 4.913 4.340 -0.002 0.000 0.284 7 L C -0.865 176.068 176.870 0.106 0.000 1.013 7 L CA -0.792 54.124 54.840 0.126 0.000 0.819 7 L CB 1.729 43.822 42.059 0.056 0.000 1.227 7 L HN 0.304 nan 8.230 nan 0.000 0.417 8 V N 3.407 123.386 119.914 0.109 0.000 2.417 8 V HA 0.337 4.455 4.120 -0.002 0.000 0.291 8 V C -0.227 175.893 176.094 0.045 0.000 1.024 8 V CA -0.507 61.837 62.300 0.073 0.000 0.861 8 V CB 1.653 33.528 31.823 0.086 0.000 0.985 8 V HN 0.767 nan 8.190 nan 0.000 0.436 9 Q N 7.070 126.877 119.800 0.013 0.000 2.558 9 Q HA 0.333 4.672 4.340 -0.002 0.000 0.252 9 Q C -1.944 174.039 176.000 -0.029 0.000 1.015 9 Q CA -1.800 54.003 55.803 -0.001 0.000 0.720 9 Q CB 2.581 31.317 28.738 -0.003 0.000 1.215 9 Q HN 0.505 nan 8.270 nan 0.000 0.500 10 P HA -0.112 nan 4.420 nan 0.000 0.216 10 P C 0.411 177.679 177.300 -0.054 0.000 1.153 10 P CA 1.207 64.272 63.100 -0.057 0.000 0.848 10 P CB 0.315 31.995 31.700 -0.033 0.000 0.787 11 T N -4.706 109.830 114.554 -0.031 0.000 2.907 11 T HA 0.377 4.726 4.350 -0.002 0.000 0.290 11 T C 0.901 175.589 174.700 -0.020 0.000 1.066 11 T CA -0.937 61.147 62.100 -0.027 0.000 1.012 11 T CB 1.655 70.513 68.868 -0.018 0.000 1.184 11 T HN -0.245 nan 8.240 nan 0.000 0.522 12 K N 0.342 120.731 120.400 -0.019 0.000 2.442 12 K HA -0.027 4.292 4.320 -0.002 0.000 0.199 12 K C 1.068 177.662 176.600 -0.010 0.000 1.044 12 K CA 0.697 56.975 56.287 -0.015 0.000 0.941 12 K CB -0.358 32.133 32.500 -0.014 0.000 0.759 12 K HN 0.673 nan 8.250 nan 0.000 0.472 13 R N -0.077 120.419 120.500 -0.008 0.000 2.691 13 R HA 0.284 4.623 4.340 -0.002 0.000 0.259 13 R C -2.189 174.110 176.300 -0.001 0.000 1.048 13 R CA -1.903 54.194 56.100 -0.004 0.000 1.086 13 R CB -0.213 30.085 30.300 -0.002 0.000 1.166 13 R HN -0.306 nan 8.270 nan 0.000 0.526 14 P HA -0.059 nan 4.420 nan 0.000 0.230 14 P C -0.867 176.439 177.300 0.009 0.000 1.158 14 P CA 1.029 64.132 63.100 0.005 0.000 0.769 14 P CB 0.171 31.873 31.700 0.004 0.000 0.807 15 E N -0.627 119.577 120.200 0.008 0.000 2.313 15 E HA 0.477 4.826 4.350 -0.002 0.000 0.276 15 E C 1.416 178.023 176.600 0.012 0.000 1.031 15 E CA 0.250 56.656 56.400 0.010 0.000 0.857 15 E CB -0.287 29.418 29.700 0.008 0.000 1.040 15 E HN 0.056 nan 8.360 nan 0.000 0.408 16 G N 2.499 111.309 108.800 0.016 0.000 2.179 16 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.260 16 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.260 16 G C -0.007 174.908 174.900 0.026 0.000 0.977 16 G CA -0.125 44.986 45.100 0.019 0.000 0.641 16 G HN 0.411 nan 8.290 nan 0.000 0.533 17 R N 0.779 121.298 120.500 0.032 0.000 2.401 17 R HA 0.486 4.825 4.340 -0.002 0.000 0.299 17 R C 0.225 176.568 176.300 0.072 0.000 1.064 17 R CA 0.913 57.041 56.100 0.047 0.000 1.000 17 R CB 0.916 31.243 30.300 0.045 0.000 0.973 17 R HN 0.208 nan 8.270 nan 0.000 0.438 18 T N 2.352 116.956 114.554 0.084 0.000 2.901 18 T HA 0.618 4.967 4.350 -0.002 0.000 0.293 18 T C -1.579 173.212 174.700 0.153 0.000 1.084 18 T CA -0.700 61.449 62.100 0.082 0.000 1.008 18 T CB 1.059 69.937 68.868 0.018 0.000 1.170 18 T HN 0.541 nan 8.240 nan 0.000 0.509 19 Y N -0.184 120.125 120.300 0.014 0.000 2.644 19 Y HA 0.883 5.432 4.550 -0.002 0.000 0.338 19 Y C -1.152 174.744 175.900 -0.006 0.000 1.119 19 Y CA -1.371 56.739 58.100 0.016 0.000 1.060 19 Y CB 1.003 39.462 38.460 -0.002 0.000 1.294 19 Y HN 0.846 nan 8.280 nan 0.000 0.472 20 A N 1.065 123.914 122.820 0.049 0.000 2.539 20 A HA 0.597 4.916 4.320 -0.002 0.000 0.296 20 A C -1.907 175.567 177.584 -0.182 0.000 1.073 20 A CA -0.871 51.047 52.037 -0.198 0.000 0.700 20 A CB 1.454 20.324 19.000 -0.216 0.000 1.296 20 A HN 0.775 nan 8.150 nan 0.000 0.405 21 D N 0.467 120.655 120.400 -0.353 0.000 2.192 21 D HA 0.594 5.233 4.640 -0.002 0.000 0.246 21 D C -1.471 174.485 176.300 -0.572 0.000 1.042 21 D CA 0.521 54.380 54.000 -0.236 0.000 0.847 21 D CB 1.518 42.397 40.800 0.132 0.000 1.186 21 D HN 0.423 nan 8.370 nan 0.000 0.461 22 Y N -0.214 120.005 120.300 -0.135 0.000 2.553 22 Y HA 0.099 4.647 4.550 -0.002 0.000 0.347 22 Y C 1.396 177.241 175.900 -0.091 0.000 1.019 22 Y CA -0.874 57.193 58.100 -0.055 0.000 1.032 22 Y CB 1.442 39.893 38.460 -0.015 0.000 1.284 22 Y HN 0.343 nan 8.280 nan 0.000 0.466 23 E N -0.137 120.189 120.200 0.210 0.000 2.427 23 E HA 0.138 4.487 4.350 -0.002 0.000 0.196 23 E C -0.158 176.542 176.600 0.168 0.000 1.028 23 E CA 0.749 57.267 56.400 0.197 0.000 0.864 23 E CB 0.305 30.106 29.700 0.168 0.000 0.813 23 E HN 0.442 nan 8.360 nan 0.000 0.514 24 S N -1.433 114.361 115.700 0.157 0.000 2.615 24 S HA 0.245 4.714 4.470 -0.002 0.000 0.269 24 S C 0.577 175.245 174.600 0.113 0.000 1.161 24 S CA -0.532 57.747 58.200 0.132 0.000 0.817 24 S CB 1.485 64.748 63.200 0.104 0.000 1.131 24 S HN -0.099 nan 8.310 nan 0.000 0.467 25 V N 1.835 121.822 119.914 0.122 0.000 2.407 25 V HA -0.179 3.940 4.120 -0.002 0.000 0.248 25 V C 2.191 178.306 176.094 0.036 0.000 1.055 25 V CA 2.525 64.900 62.300 0.125 0.000 1.049 25 V CB -1.484 30.449 31.823 0.183 0.000 0.662 25 V HN 0.844 nan 8.190 nan 0.000 0.455 26 N N 0.412 119.126 118.700 0.023 0.000 2.058 26 N HA -0.208 4.531 4.740 -0.002 0.000 0.191 26 N C 1.871 177.348 175.510 -0.055 0.000 1.037 26 N CA 1.663 54.706 53.050 -0.013 0.000 0.848 26 N CB -0.340 38.151 38.487 0.006 0.000 1.021 26 N HN 0.631 nan 8.380 nan 0.000 0.422 27 E N 0.109 120.283 120.200 -0.043 0.000 2.077 27 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 27 E C 0.634 176.971 176.600 -0.439 0.000 0.989 27 E CA 0.481 56.829 56.400 -0.086 0.000 0.800 27 E CB -0.008 29.741 29.700 0.082 0.000 0.746 27 E HN 0.348 nan 8.360 nan 0.000 0.452 31 G N 1.533 110.234 108.800 -0.165 0.000 2.422 31 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.218 31 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.218 31 G C 1.546 176.482 174.900 0.061 0.000 1.146 31 G CA 1.218 46.291 45.100 -0.046 0.000 0.769 31 G HN 0.088 nan 8.290 nan 0.000 0.547 32 V N 0.561 120.493 119.914 0.030 0.000 2.295 32 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 32 V C 3.054 179.235 176.094 0.146 0.000 1.049 32 V CA 1.854 64.226 62.300 0.120 0.000 1.024 32 V CB -0.679 31.214 31.823 0.116 0.000 0.648 32 V HN 0.500 nan 8.190 nan 0.000 0.447 33 C N -0.881 118.494 119.300 0.125 0.000 2.425 33 C HA -0.059 4.400 4.460 -0.002 0.000 0.277 33 C C 1.768 176.850 174.990 0.152 0.000 1.280 33 C CA 0.128 59.246 59.018 0.167 0.000 1.744 33 C CB -0.899 26.956 27.740 0.192 0.000 1.989 33 C HN 0.467 nan 8.230 nan 0.000 0.491 37 E N 1.532 121.599 120.200 -0.222 0.000 2.097 37 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 37 E C 1.626 178.118 176.600 -0.181 0.000 1.000 37 E CA 2.385 58.678 56.400 -0.178 0.000 0.804 37 E CB -0.055 29.663 29.700 0.031 0.000 0.740 37 E HN 0.539 nan 8.360 nan 0.000 0.454 38 E N -0.540 119.604 120.200 -0.094 0.000 2.110 38 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 38 E C 2.104 178.649 176.600 -0.092 0.000 0.988 38 E CA 1.473 57.837 56.400 -0.060 0.000 0.804 38 E CB -0.641 29.063 29.700 0.007 0.000 0.745 38 E HN 0.571 nan 8.360 nan 0.000 0.458 39 H N 0.963 119.903 119.070 -0.217 0.000 2.353 39 H HA -0.010 4.545 4.556 -0.002 0.000 0.300 39 H C 2.106 177.264 175.328 -0.283 0.000 1.090 39 H CA 1.438 57.354 56.048 -0.220 0.000 1.327 39 H CB -0.335 29.247 29.762 -0.300 0.000 1.383 39 H HN 0.039 nan 8.280 nan 0.000 0.508 40 L N 0.176 120.998 121.223 -0.669 0.000 2.093 40 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 40 L C 2.500 179.148 176.870 -0.370 0.000 1.085 40 L CA 1.326 55.791 54.840 -0.625 0.000 0.755 40 L CB -0.379 41.341 42.059 -0.566 0.000 0.904 40 L HN 0.273 nan 8.230 nan 0.000 0.435 41 K N 0.067 120.312 120.400 -0.257 0.000 2.280 41 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 41 K C 1.023 177.537 176.600 -0.143 0.000 1.047 41 K CA 0.657 56.850 56.287 -0.157 0.000 0.942 41 K CB 0.007 32.445 32.500 -0.102 0.000 0.739 41 K HN 0.349 nan 8.250 nan 0.000 0.457 45 P HA 0.029 nan 4.420 nan 0.000 0.223 45 P C 0.218 177.496 177.300 -0.036 0.000 1.144 45 P CA 1.235 64.308 63.100 -0.046 0.000 0.783 45 P CB 0.265 31.943 31.700 -0.037 0.000 0.771 46 N N -1.784 116.895 118.700 -0.034 0.000 2.299 46 N HA 0.024 4.763 4.740 -0.002 0.000 0.187 46 N C 0.310 175.803 175.510 -0.028 0.000 1.099 46 N CA -0.044 52.989 53.050 -0.027 0.000 0.867 46 N CB 0.123 38.596 38.487 -0.023 0.000 0.974 46 N HN -0.028 nan 8.380 nan 0.000 0.477 47 S N 0.730 116.410 115.700 -0.034 0.000 2.537 47 S HA 0.277 4.746 4.470 -0.002 0.000 0.275 47 S C -1.584 172.998 174.600 -0.031 0.000 1.272 47 S CA -1.556 56.624 58.200 -0.032 0.000 1.050 47 S CB 0.989 64.166 63.200 -0.038 0.000 0.961 47 S HN -0.078 nan 8.310 nan 0.000 0.496 48 P HA 0.063 nan 4.420 nan 0.000 0.217 48 P C -0.316 176.971 177.300 -0.022 0.000 1.151 48 P CA 0.529 63.616 63.100 -0.021 0.000 0.828 48 P CB 0.109 31.798 31.700 -0.018 0.000 0.788 49 S N -1.590 114.096 115.700 -0.024 0.000 2.537 49 S HA 0.583 5.051 4.470 -0.002 0.000 0.270 49 S C -1.024 173.563 174.600 -0.023 0.000 1.142 49 S CA -0.921 57.267 58.200 -0.021 0.000 0.870 49 S CB 1.006 64.196 63.200 -0.016 0.000 1.112 49 S HN -0.119 nan 8.310 nan 0.000 0.466 50 I N 2.234 122.796 120.570 -0.012 0.000 2.389 50 I HA 0.375 4.544 4.170 -0.002 0.000 0.288 50 I C 0.238 176.389 176.117 0.056 0.000 0.999 50 I CA -0.464 60.835 61.300 -0.002 0.000 1.129 50 I CB 2.057 40.035 38.000 -0.037 0.000 1.288 50 I HN 0.619 nan 8.210 nan 0.000 0.444 51 T N 5.204 119.759 114.554 0.002 0.000 2.849 51 T HA 0.490 4.839 4.350 -0.002 0.000 0.284 51 T C -0.835 173.890 174.700 0.042 0.000 1.004 51 T CA 0.094 62.139 62.100 -0.090 0.000 1.021 51 T CB 0.744 69.541 68.868 -0.117 0.000 1.013 51 T HN 0.529 nan 8.240 nan 0.000 0.527 52 Y N -1.192 119.113 120.300 0.008 0.000 2.677 52 Y HA 0.571 5.120 4.550 -0.002 0.000 0.334 52 Y C -1.166 174.745 175.900 0.019 0.000 1.196 52 Y CA -2.012 56.117 58.100 0.047 0.000 1.059 52 Y CB 0.281 38.840 38.460 0.164 0.000 1.315 52 Y HN 0.661 nan 8.280 nan 0.000 0.455 53 D N 0.875 121.411 120.400 0.227 0.000 2.277 53 D HA 0.259 4.898 4.640 -0.002 0.000 0.250 53 D C 0.791 177.154 176.300 0.105 0.000 1.032 53 D CA -0.762 53.287 54.000 0.082 0.000 0.947 53 D CB 1.738 42.560 40.800 0.036 0.000 1.159 53 D HN 0.826 nan 8.370 nan 0.000 0.460 54 I N 0.588 121.111 120.570 -0.080 0.000 2.335 54 I HA -0.287 3.882 4.170 -0.002 0.000 0.251 54 I C 1.464 177.291 176.117 -0.482 0.000 1.129 54 I CA 1.105 62.185 61.300 -0.366 0.000 1.402 54 I CB 0.015 37.727 38.000 -0.481 0.000 1.069 54 I HN 0.402 nan 8.210 nan 0.000 0.424 55 S N 0.359 115.946 115.700 -0.189 0.000 2.399 55 S HA -0.218 4.251 4.470 -0.002 0.000 0.231 55 S C 1.776 176.375 174.600 -0.002 0.000 1.022 55 S CA 1.284 59.454 58.200 -0.049 0.000 0.983 55 S CB -0.166 63.045 63.200 0.019 0.000 0.803 55 S HN 0.585 nan 8.310 nan 0.000 0.480 56 Q N 0.371 120.166 119.800 -0.008 0.000 2.083 56 Q HA 0.075 4.414 4.340 -0.002 0.000 0.198 56 Q C 2.247 178.110 176.000 -0.229 0.000 0.969 56 Q CA 0.708 56.522 55.803 0.018 0.000 0.838 56 Q CB -0.266 28.573 28.738 0.169 0.000 0.900 56 Q HN 0.405 nan 8.270 nan 0.000 0.436 57 L N 0.146 121.099 121.223 -0.450 0.000 2.017 57 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 57 L C 2.033 178.855 176.870 -0.080 0.000 1.073 57 L CA 1.523 55.916 54.840 -0.744 0.000 0.745 57 L CB -0.220 41.553 42.059 -0.476 0.000 0.894 57 L HN 0.217 nan 8.230 nan 0.000 0.432 58 F N 0.477 120.357 119.950 -0.118 0.000 2.186 58 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 58 F C 2.521 178.296 175.800 -0.043 0.000 1.090 58 F CA 1.149 59.119 58.000 -0.051 0.000 1.307 58 F CB -1.165 37.823 39.000 -0.020 0.000 1.019 58 F HN 0.279 nan 8.300 nan 0.000 0.489 59 D N -0.187 120.310 120.400 0.161 0.000 2.117 59 D HA -0.246 4.392 4.640 -0.002 0.000 0.197 59 D C 2.230 178.574 176.300 0.074 0.000 0.987 59 D CA 0.872 54.929 54.000 0.096 0.000 0.829 59 D CB -0.484 40.371 40.800 0.092 0.000 0.961 59 D HN 0.204 nan 8.370 nan 0.000 0.460 60 F N 1.050 120.932 119.950 -0.112 0.000 2.102 60 F HA -0.072 4.455 4.527 -0.001 0.000 0.298 60 F C 2.262 178.011 175.800 -0.086 0.000 1.105 60 F CA 1.280 59.200 58.000 -0.133 0.000 1.239 60 F CB -0.433 38.360 39.000 -0.346 0.000 0.991 60 F HN -0.066 nan 8.300 nan 0.000 0.474 61 I N 0.346 120.901 120.570 -0.026 0.000 2.264 61 I HA -0.311 3.858 4.170 -0.002 0.000 0.248 61 I C 1.832 177.863 176.117 -0.143 0.000 1.111 61 I CA 1.583 62.824 61.300 -0.098 0.000 1.382 61 I CB -0.582 37.438 38.000 0.033 0.000 1.060 61 I HN 0.116 nan 8.210 nan 0.000 0.418 62 D N 0.554 120.902 120.400 -0.086 0.000 2.264 62 D HA -0.147 4.492 4.640 -0.002 0.000 0.208 62 D C 1.590 177.827 176.300 -0.105 0.000 0.966 62 D CA 0.986 54.939 54.000 -0.078 0.000 0.864 62 D CB -0.256 40.523 40.800 -0.035 0.000 0.933 62 D HN 0.342 nan 8.370 nan 0.000 0.499 63 D N -0.038 120.267 120.400 -0.159 0.000 2.347 63 D HA 0.007 4.646 4.640 -0.002 0.000 0.215 63 D C 0.762 176.938 176.300 -0.207 0.000 0.976 63 D CA 0.098 53.998 54.000 -0.166 0.000 0.884 63 D CB 0.591 41.287 40.800 -0.173 0.000 0.915 63 D HN 0.236 nan 8.370 nan 0.000 0.526 64 L N 0.628 121.696 121.223 -0.258 0.000 2.397 64 L HA 0.144 4.483 4.340 -0.002 0.000 0.271 64 L C 1.730 178.528 176.870 -0.120 0.000 1.148 64 L CA -0.540 54.172 54.840 -0.214 0.000 0.825 64 L CB 1.190 43.112 42.059 -0.230 0.000 1.117 64 L HN -0.125 nan 8.230 nan 0.000 0.456 65 A N 1.747 124.515 122.820 -0.087 0.000 1.940 65 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 65 A C 0.525 178.080 177.584 -0.048 0.000 1.176 65 A CA 1.646 53.649 52.037 -0.056 0.000 0.631 65 A CB -0.235 18.741 19.000 -0.040 0.000 0.814 65 A HN 0.828 nan 8.150 nan 0.000 0.446 66 D N -3.790 116.581 120.400 -0.048 0.000 2.685 66 D HA 0.522 5.161 4.640 -0.002 0.000 0.236 66 D C -1.788 174.500 176.300 -0.020 0.000 1.233 66 D CA -0.375 53.606 54.000 -0.031 0.000 0.760 66 D CB 1.183 41.973 40.800 -0.016 0.000 1.410 66 D HN 0.132 nan 8.370 nan 0.000 0.439 67 L N 2.073 123.295 121.223 -0.002 0.000 2.505 67 L HA 0.818 5.157 4.340 -0.002 0.000 0.266 67 L C -1.384 175.518 176.870 0.054 0.000 0.954 67 L CA 0.021 54.878 54.840 0.028 0.000 0.852 67 L CB 1.664 43.737 42.059 0.024 0.000 1.282 67 L HN 0.591 nan 8.230 nan 0.000 0.403 68 S N 2.798 118.542 115.700 0.074 0.000 2.615 68 S HA 0.902 5.371 4.470 -0.002 0.000 0.269 68 S C -0.737 173.926 174.600 0.106 0.000 1.161 68 S CA -0.379 57.872 58.200 0.086 0.000 0.817 68 S CB 1.229 64.454 63.200 0.042 0.000 1.131 68 S HN 1.312 nan 8.310 nan 0.000 0.467 69 C N 0.260 119.629 119.300 0.115 0.000 3.080 69 C HA 0.917 5.375 4.460 -0.002 0.000 0.307 69 C C -1.394 173.641 174.990 0.075 0.000 1.311 69 C CA -0.968 58.126 59.018 0.127 0.000 1.533 69 C CB -0.009 27.853 27.740 0.204 0.000 1.970 69 C HN 0.957 nan 8.230 nan 0.000 0.467 70 L N 1.928 123.203 121.223 0.087 0.000 2.381 70 L HA 0.731 5.070 4.340 -0.002 0.000 0.274 70 L C -0.711 176.324 176.870 0.275 0.000 0.988 70 L CA -0.464 54.432 54.840 0.094 0.000 0.824 70 L CB 2.001 44.046 42.059 -0.024 0.000 1.263 70 L HN 0.671 nan 8.230 nan 0.000 0.410 71 V N 2.436 122.527 119.914 0.296 0.000 2.409 71 V HA 0.260 4.379 4.120 -0.002 0.000 0.291 71 V C -0.583 175.667 176.094 0.259 0.000 1.020 71 V CA -0.772 61.733 62.300 0.342 0.000 0.848 71 V CB 1.485 33.482 31.823 0.290 0.000 0.990 71 V HN 0.485 nan 8.190 nan 0.000 0.430 72 Y N 5.722 126.053 120.300 0.053 0.000 2.620 72 Y HA 0.257 4.806 4.550 -0.002 0.000 0.330 72 Y C 0.693 176.485 175.900 -0.181 0.000 1.186 72 Y CA 0.096 57.937 58.100 -0.433 0.000 1.467 72 Y CB 0.371 38.593 38.460 -0.397 0.000 1.262 72 Y HN 0.551 nan 8.280 nan 0.000 0.550 73 R N 5.200 125.189 120.500 -0.852 0.000 2.337 73 R HA 0.488 4.826 4.340 -0.002 0.000 0.319 73 R C 0.655 176.465 176.300 -0.817 0.000 0.954 73 R CA -0.013 55.746 56.100 -0.568 0.000 0.840 73 R CB 1.345 31.435 30.300 -0.351 0.000 1.164 73 R HN 0.874 nan 8.270 nan 0.000 0.472 74 A N 3.012 125.541 122.820 -0.485 0.000 1.972 74 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 74 A C 1.489 178.952 177.584 -0.202 0.000 1.169 74 A CA 1.996 53.863 52.037 -0.284 0.000 0.635 74 A CB -0.374 18.610 19.000 -0.027 0.000 0.810 74 A HN 0.886 nan 8.150 nan 0.000 0.446 75 D N -0.537 119.757 120.400 -0.178 0.000 2.144 75 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 75 D C 1.524 177.747 176.300 -0.128 0.000 0.984 75 D CA 1.996 55.925 54.000 -0.118 0.000 0.834 75 D CB -0.675 40.069 40.800 -0.092 0.000 0.955 75 D HN 0.459 nan 8.370 nan 0.000 0.465 76 T N -4.726 109.715 114.554 -0.189 0.000 3.010 76 T HA 0.139 4.488 4.350 -0.002 0.000 0.257 76 T C 0.498 175.093 174.700 -0.176 0.000 1.020 76 T CA -0.286 61.721 62.100 -0.155 0.000 0.938 76 T CB -0.193 68.588 68.868 -0.145 0.000 1.049 76 T HN 0.180 nan 8.240 nan 0.000 0.522 77 Q N 1.722 121.346 119.800 -0.294 0.000 2.468 77 Q HA -0.163 4.176 4.340 -0.002 0.000 0.289 77 Q C -0.167 175.725 176.000 -0.180 0.000 1.299 77 Q CA 0.956 56.617 55.803 -0.235 0.000 0.838 77 Q CB -2.475 26.265 28.738 0.003 0.000 1.195 77 Q HN 0.899 nan 8.270 nan 0.000 0.456 78 T N -4.251 110.083 114.554 -0.366 0.000 2.804 78 T HA 0.676 5.025 4.350 -0.002 0.000 0.290 78 T C -0.857 173.643 174.700 -0.333 0.000 1.099 78 T CA -0.814 61.174 62.100 -0.187 0.000 1.011 78 T CB 1.257 70.064 68.868 -0.103 0.000 1.291 78 T HN 0.169 nan 8.240 nan 0.000 0.523 79 Y N 0.749 121.034 120.300 -0.024 0.000 2.331 79 Y HA 0.562 5.111 4.550 -0.002 0.000 0.338 79 Y C 0.411 176.237 175.900 -0.122 0.000 0.992 79 Y CA -0.698 57.392 58.100 -0.016 0.000 1.121 79 Y CB 1.939 40.426 38.460 0.045 0.000 1.184 79 Y HN 0.666 nan 8.280 nan 0.000 0.469 80 Q N 6.847 126.605 119.800 -0.069 0.000 2.288 80 Q HA 0.340 4.679 4.340 -0.002 0.000 0.258 80 Q C -2.777 172.956 176.000 -0.445 0.000 0.957 80 Q CA -2.099 53.524 55.803 -0.300 0.000 0.919 80 Q CB 1.092 29.578 28.738 -0.420 0.000 1.185 80 Q HN 0.259 nan 8.270 nan 0.000 0.408 81 P HA 0.226 nan 4.420 nan 0.000 0.292 81 P C -1.519 175.368 177.300 -0.689 0.000 1.283 81 P CA -0.333 62.514 63.100 -0.421 0.000 0.835 81 P CB 0.816 32.377 31.700 -0.233 0.000 1.017 82 Y N 1.059 121.173 120.300 -0.311 0.000 2.477 82 Y HA 0.297 4.846 4.550 -0.002 0.000 0.347 82 Y C 0.999 176.817 175.900 -0.136 0.000 0.981 82 Y CA -0.811 57.036 58.100 -0.421 0.000 1.033 82 Y CB 1.813 39.629 38.460 -1.074 0.000 1.245 82 Y HN 0.378 nan 8.280 nan 0.000 0.455 83 N N 1.411 120.190 118.700 0.132 0.000 2.405 83 N HA 0.118 4.856 4.740 -0.002 0.000 0.269 83 N C 0.789 176.401 175.510 0.170 0.000 1.249 83 N CA -0.554 52.566 53.050 0.117 0.000 0.974 83 N CB 0.524 39.056 38.487 0.074 0.000 1.204 83 N HN 0.721 nan 8.380 nan 0.000 0.565 84 K N -1.034 119.422 120.400 0.092 0.000 2.097 84 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 84 K C 0.342 176.957 176.600 0.026 0.000 1.049 84 K CA 1.582 57.903 56.287 0.057 0.000 0.933 84 K CB -0.304 32.196 32.500 -0.001 0.000 0.717 84 K HN 0.415 nan 8.250 nan 0.000 0.442 85 D N 0.526 120.941 120.400 0.024 0.000 2.144 85 D HA -0.177 4.462 4.640 -0.002 0.000 0.199 85 D C 1.591 177.906 176.300 0.025 0.000 0.984 85 D CA 1.090 55.073 54.000 -0.028 0.000 0.834 85 D CB -0.338 40.456 40.800 -0.010 0.000 0.955 85 D HN 0.463 nan 8.370 nan 0.000 0.465 86 W N 1.589 122.854 121.300 -0.059 0.000 2.363 86 W HA -0.092 4.567 4.660 -0.002 0.000 0.296 86 W C 2.104 178.566 176.519 -0.094 0.000 1.212 86 W CA 0.959 58.264 57.345 -0.068 0.000 1.260 86 W CB -0.252 29.195 29.460 -0.022 0.000 1.131 86 W HN -0.142 nan 8.180 nan 0.000 0.530 87 I N 0.680 121.400 120.570 0.249 0.000 2.226 87 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 87 I C 2.424 178.481 176.117 -0.100 0.000 1.100 87 I CA 1.530 62.892 61.300 0.103 0.000 1.374 87 I CB -0.596 37.511 38.000 0.179 0.000 1.057 87 I HN -0.079 nan 8.210 nan 0.000 0.413 88 K N 0.371 120.657 120.400 -0.190 0.000 2.026 88 K HA -0.255 4.063 4.320 -0.002 0.000 0.208 88 K C 2.076 178.534 176.600 -0.238 0.000 1.048 88 K CA 1.711 57.739 56.287 -0.432 0.000 0.929 88 K CB -0.180 31.751 32.500 -0.947 0.000 0.713 88 K HN 0.138 nan 8.250 nan 0.000 0.439 89 E N 1.692 121.743 120.200 -0.248 0.000 2.058 89 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 89 E C 1.833 178.352 176.600 -0.135 0.000 0.997 89 E CA 1.692 57.998 56.400 -0.157 0.000 0.801 89 E CB -0.031 29.527 29.700 -0.236 0.000 0.746 89 E HN 0.024 nan 8.360 nan 0.000 0.450 90 K N 0.153 120.320 120.400 -0.389 0.000 2.032 90 K HA -0.086 4.233 4.320 -0.002 0.000 0.209 90 K C 2.098 178.600 176.600 -0.163 0.000 1.048 90 K CA 1.787 57.811 56.287 -0.439 0.000 0.927 90 K CB -0.442 31.592 32.500 -0.777 0.000 0.712 90 K HN 0.256 nan 8.250 nan 0.000 0.441 91 I N -0.359 120.188 120.570 -0.038 0.000 2.226 91 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 91 I C 2.055 178.248 176.117 0.127 0.000 1.100 91 I CA 1.262 62.609 61.300 0.079 0.000 1.374 91 I CB -0.355 37.778 38.000 0.221 0.000 1.057 91 I HN 0.237 nan 8.210 nan 0.000 0.413 92 Y N 1.879 122.262 120.300 0.138 0.000 2.081 92 Y HA -0.308 4.241 4.550 -0.002 0.000 0.280 92 Y C 2.515 178.422 175.900 0.012 0.000 1.163 92 Y CA 2.366 60.543 58.100 0.127 0.000 1.135 92 Y CB -0.615 37.949 38.460 0.174 0.000 0.970 92 Y HN 0.096 nan 8.280 nan 0.000 0.498 93 V N -1.241 118.654 119.914 -0.030 0.000 2.427 93 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 93 V C 2.221 178.213 176.094 -0.170 0.000 1.051 93 V CA 1.990 64.202 62.300 -0.145 0.000 1.048 93 V CB -1.175 30.619 31.823 -0.049 0.000 0.666 93 V HN 0.481 nan 8.190 nan 0.000 0.456 94 L N -0.650 120.500 121.223 -0.122 0.000 2.141 94 L HA -0.053 4.286 4.340 -0.002 0.000 0.209 94 L C 2.701 179.501 176.870 -0.116 0.000 1.094 94 L CA 1.092 55.870 54.840 -0.104 0.000 0.763 94 L CB -0.415 41.599 42.059 -0.076 0.000 0.908 94 L HN 0.313 nan 8.230 nan 0.000 0.437 95 L N -0.646 120.491 121.223 -0.143 0.000 2.127 95 L HA -0.103 4.236 4.340 -0.002 0.000 0.203 95 L C 2.567 179.313 176.870 -0.208 0.000 1.080 95 L CA 1.135 55.883 54.840 -0.152 0.000 0.768 95 L CB -0.932 41.044 42.059 -0.139 0.000 0.924 95 L HN 0.295 nan 8.230 nan 0.000 0.444 96 R N 0.755 121.053 120.500 -0.337 0.000 2.226 96 R HA -0.185 4.154 4.340 -0.002 0.000 0.246 96 R C 1.434 177.611 176.300 -0.205 0.000 1.161 96 R CA 1.043 56.930 56.100 -0.355 0.000 0.997 96 R CB -0.072 29.892 30.300 -0.559 0.000 0.870 96 R HN 0.147 nan 8.270 nan 0.000 0.465 97 R N 0.636 121.035 120.500 -0.169 0.000 3.385 97 R HA -0.001 4.338 4.340 -0.002 0.000 0.236 97 R C 1.216 177.459 176.300 -0.095 0.000 1.663 97 R CA -0.224 55.809 56.100 -0.112 0.000 1.444 97 R CB 0.124 30.370 30.300 -0.091 0.000 1.218 97 R HN 0.279 nan 8.270 nan 0.000 0.575 98 Q N -0.244 119.494 119.800 -0.104 0.000 1.890 98 Q HA -0.079 4.260 4.340 -0.002 0.000 0.208 98 Q C 1.448 177.406 176.000 -0.070 0.000 0.982 98 Q CA 2.018 57.769 55.803 -0.086 0.000 0.856 98 Q CB -0.065 28.617 28.738 -0.093 0.000 0.915 98 Q HN 0.447 nan 8.270 nan 0.000 0.427 99 A N -0.526 122.253 122.820 -0.067 0.000 2.427 99 A HA 0.101 4.420 4.320 -0.002 0.000 0.225 99 A C 1.019 178.572 177.584 -0.050 0.000 1.257 99 A CA -0.106 51.899 52.037 -0.052 0.000 0.985 99 A CB 0.198 19.173 19.000 -0.042 0.000 1.136 99 A HN 0.343 nan 8.150 nan 0.000 0.538 100 Q N 0.000 119.764 119.800 -0.061 0.000 2.315 100 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 100 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 100 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481