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 3ccj_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.049 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 2 W N 2.674 123.969 121.300 -0.008 0.000 2.266 2 W HA 0.543 5.203 4.660 -0.000 0.000 0.317 2 W C -0.927 175.586 176.519 -0.010 0.000 1.310 2 W CA -0.237 57.104 57.345 -0.007 0.000 1.207 2 W CB -0.632 28.826 29.460 -0.003 0.000 1.199 2 W HN 0.546 nan 8.180 nan 0.000 0.544 3 D N 1.727 122.139 120.400 0.020 0.000 2.348 3 D HA 0.239 4.879 4.640 0.000 0.000 0.249 3 D C 1.058 177.355 176.300 -0.005 0.000 1.110 3 D CA -0.604 53.326 54.000 -0.116 0.000 0.967 3 D CB 2.183 42.961 40.800 -0.035 0.000 1.139 3 D HN 0.113 nan 8.370 nan 0.000 0.466 4 V N 0.260 120.111 119.914 -0.104 0.000 2.423 4 V HA 0.066 4.186 4.120 0.000 0.000 0.233 4 V C 1.151 177.282 176.094 0.061 0.000 1.067 4 V CA 0.328 62.644 62.300 0.027 0.000 1.073 4 V CB -0.270 31.505 31.823 -0.080 0.000 0.715 4 V HN 0.459 nan 8.190 nan 0.000 0.485 5 I N 1.675 122.228 120.570 -0.029 0.000 2.471 5 I HA 0.020 4.190 4.170 0.000 0.000 0.294 5 I C 1.268 177.440 176.117 0.090 0.000 1.123 5 I CA 0.423 61.716 61.300 -0.012 0.000 1.336 5 I CB 0.278 38.192 38.000 -0.144 0.000 1.430 5 I HN 0.285 nan 8.210 nan 0.000 0.533 6 K N 5.144 125.662 120.400 0.196 0.000 2.098 6 K HA 0.076 4.396 4.320 0.000 0.000 0.203 6 K C 0.016 176.822 176.600 0.344 0.000 1.051 6 K CA 0.739 57.160 56.287 0.224 0.000 0.957 6 K CB 0.188 32.838 32.500 0.250 0.000 0.738 6 K HN 0.825 nan 8.250 nan 0.000 0.447 7 H N -3.423 115.755 119.070 0.180 0.000 2.901 7 H HA 0.213 4.769 4.556 0.000 0.000 0.267 7 H C -3.257 172.251 175.328 0.300 0.000 1.434 7 H CA -1.919 54.255 56.048 0.210 0.000 1.215 7 H CB 0.751 30.596 29.762 0.137 0.000 1.825 7 H HN -0.276 nan 8.280 nan 0.000 0.470 8 P HA 0.080 nan 4.420 nan 0.000 0.280 8 P C -0.864 176.309 177.300 -0.212 0.000 1.244 8 P CA -0.181 62.899 63.100 -0.033 0.000 0.784 8 P CB 0.456 32.145 31.700 -0.018 0.000 0.913 9 H N 3.650 122.545 119.070 -0.290 0.000 3.008 9 H HA 0.180 4.736 4.556 0.000 0.000 0.268 9 H C -0.598 174.622 175.328 -0.179 0.000 1.323 9 H CA -0.228 55.677 56.048 -0.239 0.000 1.401 9 H CB 0.321 29.979 29.762 -0.173 0.000 1.556 9 H HN 0.097 nan 8.280 nan 0.000 0.502 10 V N 7.257 127.003 119.914 -0.280 0.000 2.174 10 V HA 0.163 4.283 4.120 0.000 0.000 0.259 10 V C 0.044 175.999 176.094 -0.232 0.000 1.261 10 V CA -0.056 62.120 62.300 -0.207 0.000 1.137 10 V CB 0.073 31.818 31.823 -0.130 0.000 1.290 10 V HN 0.861 nan 8.190 nan 0.000 0.486 11 T N 1.181 115.590 114.554 -0.242 0.000 2.919 11 T HA 0.530 4.880 4.350 0.000 0.000 0.282 11 T C 0.863 175.517 174.700 -0.075 0.000 1.020 11 T CA -0.390 61.605 62.100 -0.175 0.000 0.994 11 T CB 1.595 70.347 68.868 -0.194 0.000 1.180 11 T HN 0.377 nan 8.240 nan 0.000 0.566 12 E N 0.337 120.511 120.200 -0.042 0.000 2.058 12 E HA -0.086 4.264 4.350 0.000 0.000 0.194 12 E C 1.966 178.569 176.600 0.006 0.000 0.997 12 E CA 1.226 57.618 56.400 -0.014 0.000 0.801 12 E CB -0.160 29.539 29.700 -0.002 0.000 0.746 12 E HN 0.723 nan 8.360 nan 0.000 0.450 13 K N 0.231 120.645 120.400 0.022 0.000 2.283 13 K HA -0.002 4.318 4.320 0.000 0.000 0.202 13 K C 1.911 178.530 176.600 0.032 0.000 1.048 13 K CA 0.880 57.190 56.287 0.039 0.000 0.948 13 K CB -0.027 32.504 32.500 0.051 0.000 0.742 13 K HN 0.157 nan 8.250 nan 0.000 0.458 14 A N 0.940 123.776 122.820 0.026 0.000 1.968 14 A HA -0.104 4.216 4.320 0.000 0.000 0.217 14 A C 2.028 179.581 177.584 -0.051 0.000 1.169 14 A CA 0.976 53.015 52.037 0.004 0.000 0.638 14 A CB -0.247 18.755 19.000 0.004 0.000 0.812 14 A HN 0.229 nan 8.150 nan 0.000 0.446 15 M N 0.140 119.709 119.600 -0.052 0.000 2.099 15 M HA -0.101 4.379 4.480 0.000 0.000 0.262 15 M C 1.730 177.979 176.300 -0.085 0.000 1.067 15 M CA 1.223 56.475 55.300 -0.080 0.000 1.124 15 M CB -1.679 30.882 32.600 -0.066 0.000 1.353 15 M HN 0.367 nan 8.290 nan 0.000 0.410 16 N N 1.392 120.088 118.700 -0.008 0.000 2.036 16 N HA -0.178 4.562 4.740 0.000 0.000 0.195 16 N C 1.258 176.795 175.510 0.046 0.000 1.037 16 N CA 1.705 54.802 53.050 0.078 0.000 0.855 16 N CB -0.721 37.867 38.487 0.168 0.000 1.033 16 N HN 0.327 nan 8.380 nan 0.000 0.423 17 D N 0.183 120.596 120.400 0.021 0.000 2.265 17 D HA -0.127 4.513 4.640 0.000 0.000 0.208 17 D C 1.899 178.172 176.300 -0.046 0.000 0.977 17 D CA 0.550 54.553 54.000 0.005 0.000 0.871 17 D CB -0.074 40.721 40.800 -0.010 0.000 0.925 17 D HN 0.356 nan 8.370 nan 0.000 0.485 18 M N -0.132 119.410 119.600 -0.097 0.000 2.216 18 M HA -0.090 4.390 4.480 0.000 0.000 0.264 18 M C 0.951 177.136 176.300 -0.192 0.000 1.080 18 M CA 1.309 56.526 55.300 -0.139 0.000 1.153 18 M CB 0.271 32.777 32.600 -0.157 0.000 1.356 18 M HN -0.248 nan 8.290 nan 0.000 0.432 19 D N 0.569 120.777 120.400 -0.319 0.000 2.077 19 D HA -0.085 4.555 4.640 0.000 0.000 0.197 19 D C 1.211 177.181 176.300 -0.550 0.000 0.983 19 D CA 1.780 55.420 54.000 -0.600 0.000 0.841 19 D CB -0.330 39.766 40.800 -1.173 0.000 0.992 19 D HN 0.490 nan 8.370 nan 0.000 0.450 20 F N -0.137 119.800 119.950 -0.021 0.000 2.645 20 F HA 0.307 4.834 4.527 0.000 0.000 0.300 20 F C 1.687 177.478 175.800 -0.015 0.000 1.115 20 F CA -0.070 57.920 58.000 -0.016 0.000 1.355 20 F CB 0.440 39.431 39.000 -0.014 0.000 1.026 20 F HN -0.166 nan 8.300 nan 0.000 0.536 21 Q N -0.474 119.370 119.800 0.073 0.000 2.046 21 Q HA 0.047 4.387 4.340 0.000 0.000 0.226 21 Q C -0.121 175.884 176.000 0.009 0.000 0.755 21 Q CA 0.092 55.926 55.803 0.051 0.000 0.924 21 Q CB 0.436 29.206 28.738 0.053 0.000 1.188 21 Q HN 0.312 nan 8.270 nan 0.000 0.450 22 N N 1.637 120.321 118.700 -0.026 0.000 2.727 22 N HA -0.168 4.572 4.740 0.000 0.000 0.251 22 N C -1.419 174.071 175.510 -0.034 0.000 1.040 22 N CA 0.812 53.839 53.050 -0.039 0.000 0.712 22 N CB -0.700 37.775 38.487 -0.021 0.000 0.912 22 N HN 0.122 nan 8.380 nan 0.000 0.545 23 K N 0.380 120.750 120.400 -0.049 0.000 2.318 23 K HA 0.609 4.929 4.320 0.000 0.000 0.249 23 K C -0.527 176.010 176.600 -0.106 0.000 0.942 23 K CA -0.753 55.505 56.287 -0.048 0.000 0.808 23 K CB 1.572 34.055 32.500 -0.028 0.000 1.189 23 K HN 0.086 nan 8.250 nan 0.000 0.428 24 L N 3.074 124.218 121.223 -0.131 0.000 2.342 24 L HA 0.341 4.681 4.340 0.000 0.000 0.276 24 L C -0.485 176.110 176.870 -0.458 0.000 0.997 24 L CA -0.731 53.913 54.840 -0.328 0.000 0.838 24 L CB 1.678 43.526 42.059 -0.351 0.000 1.224 24 L HN 0.462 nan 8.230 nan 0.000 0.416 25 Q N 2.837 122.371 119.800 -0.445 0.000 2.259 25 Q HA 0.606 4.946 4.340 0.000 0.000 0.249 25 Q C -1.299 174.378 176.000 -0.539 0.000 0.914 25 Q CA -0.036 55.575 55.803 -0.319 0.000 0.904 25 Q CB 1.643 30.300 28.738 -0.135 0.000 1.213 25 Q HN 0.364 nan 8.270 nan 0.000 0.428 26 F N -0.410 119.538 119.950 -0.004 0.000 2.629 26 F HA 0.597 5.124 4.527 0.000 0.000 0.316 26 F C -0.405 175.389 175.800 -0.010 0.000 1.081 26 F CA -1.238 56.767 58.000 0.008 0.000 0.954 26 F CB 1.609 40.640 39.000 0.051 0.000 1.337 26 F HN 0.489 nan 8.300 nan 0.000 0.474 27 A N 2.139 125.091 122.820 0.221 0.000 2.690 27 A HA 0.626 4.946 4.320 0.000 0.000 0.342 27 A C -0.419 177.311 177.584 0.244 0.000 1.410 27 A CA -0.565 51.581 52.037 0.181 0.000 0.958 27 A CB -0.521 18.589 19.000 0.183 0.000 1.153 27 A HN 0.685 nan 8.150 nan 0.000 0.497 28 V N -0.433 119.596 119.914 0.190 0.000 3.214 28 V HA 0.359 4.479 4.120 0.000 0.000 0.306 28 V C 0.357 176.554 176.094 0.171 0.000 1.078 28 V CA -0.912 61.494 62.300 0.176 0.000 1.077 28 V CB 0.785 32.695 31.823 0.146 0.000 1.121 28 V HN 0.652 nan 8.190 nan 0.000 0.468 29 D N 1.771 122.304 120.400 0.222 0.000 2.348 29 D HA 0.012 4.652 4.640 0.000 0.000 0.253 29 D C 0.835 177.170 176.300 0.059 0.000 1.161 29 D CA 0.168 54.285 54.000 0.195 0.000 0.876 29 D CB 1.153 42.215 40.800 0.437 0.000 1.160 29 D HN 0.864 nan 8.370 nan 0.000 0.459 30 D N 3.311 123.696 120.400 -0.025 0.000 2.429 30 D HA -0.182 4.458 4.640 0.000 0.000 0.230 30 D C 0.842 177.037 176.300 -0.175 0.000 1.005 30 D CA 0.452 54.407 54.000 -0.074 0.000 0.963 30 D CB 0.063 40.826 40.800 -0.060 0.000 0.872 30 D HN 0.418 nan 8.370 nan 0.000 0.524 31 R N -0.111 120.177 120.500 -0.353 0.000 2.373 31 R HA 0.288 4.628 4.340 0.000 0.000 0.221 31 R C 0.743 176.883 176.300 -0.267 0.000 0.893 31 R CA -0.061 55.727 56.100 -0.521 0.000 1.049 31 R CB 0.731 30.337 30.300 -1.157 0.000 1.119 31 R HN 0.050 nan 8.270 nan 0.000 0.535 32 A N 2.056 124.882 122.820 0.010 0.000 2.450 32 A HA 0.254 4.574 4.320 0.000 0.000 0.255 32 A C 0.515 178.183 177.584 0.139 0.000 1.096 32 A CA -0.217 51.997 52.037 0.295 0.000 0.778 32 A CB 0.353 19.569 19.000 0.359 0.000 1.031 32 A HN 0.285 nan 8.150 nan 0.000 0.494 33 S N 2.393 118.175 115.700 0.137 0.000 2.617 33 S HA 0.269 4.739 4.470 0.000 0.000 0.269 33 S C 0.842 175.485 174.600 0.070 0.000 1.292 33 S CA -0.347 57.901 58.200 0.079 0.000 1.010 33 S CB 0.920 64.162 63.200 0.070 0.000 0.944 33 S HN 0.653 nan 8.310 nan 0.000 0.536 34 K N 1.273 121.704 120.400 0.051 0.000 2.160 34 K HA -0.102 4.218 4.320 0.000 0.000 0.206 34 K C 2.135 178.762 176.600 0.044 0.000 1.047 34 K CA 1.510 57.825 56.287 0.047 0.000 0.930 34 K CB -0.842 31.680 32.500 0.037 0.000 0.720 34 K HN 0.829 nan 8.250 nan 0.000 0.450 35 G N 1.145 109.970 108.800 0.041 0.000 2.394 35 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 35 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 35 G C 1.176 176.095 174.900 0.031 0.000 1.165 35 G CA 0.466 45.586 45.100 0.033 0.000 0.784 35 G HN 0.289 nan 8.290 nan 0.000 0.535 36 E N -0.152 120.076 120.200 0.048 0.000 2.208 36 E HA -0.021 4.329 4.350 0.000 0.000 0.193 36 E C 2.575 179.186 176.600 0.018 0.000 0.988 36 E CA 0.523 56.947 56.400 0.040 0.000 0.828 36 E CB 0.097 29.855 29.700 0.097 0.000 0.763 36 E HN 0.311 nan 8.360 nan 0.000 0.478 37 V N 0.688 120.623 119.914 0.036 0.000 2.871 37 V HA -0.121 3.999 4.120 0.000 0.000 0.256 37 V C 2.022 178.111 176.094 -0.008 0.000 1.082 37 V CA 1.383 63.690 62.300 0.013 0.000 1.105 37 V CB -0.387 31.465 31.823 0.048 0.000 0.713 37 V HN 0.294 nan 8.190 nan 0.000 0.473 38 A N 0.403 123.230 122.820 0.012 0.000 1.832 38 A HA -0.161 4.159 4.320 0.000 0.000 0.214 38 A C 2.042 179.626 177.584 -0.000 0.000 1.204 38 A CA 1.624 53.672 52.037 0.018 0.000 0.606 38 A CB -0.651 18.364 19.000 0.025 0.000 0.849 38 A HN 0.472 nan 8.150 nan 0.000 0.445 39 D N 0.485 120.879 120.400 -0.009 0.000 2.126 39 D HA -0.198 4.442 4.640 0.000 0.000 0.190 39 D C 2.250 178.522 176.300 -0.047 0.000 1.001 39 D CA 1.782 55.768 54.000 -0.023 0.000 0.841 39 D CB -0.731 40.051 40.800 -0.029 0.000 0.949 39 D HN 0.406 nan 8.370 nan 0.000 0.446 40 A N 0.960 123.738 122.820 -0.070 0.000 1.896 40 A HA -0.255 4.065 4.320 0.000 0.000 0.220 40 A C 2.621 180.127 177.584 -0.130 0.000 1.206 40 A CA 2.533 54.500 52.037 -0.117 0.000 0.647 40 A CB -1.048 17.873 19.000 -0.131 0.000 0.828 40 A HN 0.203 nan 8.150 nan 0.000 0.455 41 V N -0.190 119.663 119.914 -0.102 0.000 2.626 41 V HA -0.222 3.898 4.120 0.000 0.000 0.252 41 V C 2.311 178.461 176.094 0.093 0.000 1.067 41 V CA 2.134 64.427 62.300 -0.012 0.000 1.081 41 V CB -0.894 30.931 31.823 0.004 0.000 0.686 41 V HN 0.643 nan 8.190 nan 0.000 0.468 42 E N 0.449 120.668 120.200 0.033 0.000 2.016 42 E HA -0.148 4.202 4.350 0.000 0.000 0.190 42 E C 1.584 178.184 176.600 -0.000 0.000 0.985 42 E CA 0.934 57.357 56.400 0.039 0.000 0.802 42 E CB -0.142 29.570 29.700 0.021 0.000 0.762 42 E HN 0.641 nan 8.360 nan 0.000 0.448 43 E N 0.594 120.768 120.200 -0.042 0.000 2.352 43 E HA -0.077 4.273 4.350 0.000 0.000 0.197 43 E C 1.162 177.690 176.600 -0.121 0.000 1.224 43 E CA 0.021 56.380 56.400 -0.069 0.000 1.118 43 E CB 0.253 29.908 29.700 -0.075 0.000 1.198 43 E HN 0.124 nan 8.360 nan 0.000 0.454 44 Q N -1.669 118.038 119.800 -0.155 0.000 2.398 44 Q HA 0.055 4.395 4.340 0.000 0.000 0.238 44 Q C 0.455 176.208 176.000 -0.411 0.000 0.761 44 Q CA 0.474 56.074 55.803 -0.338 0.000 0.960 44 Q CB 0.511 28.946 28.738 -0.505 0.000 1.288 44 Q HN 0.426 nan 8.270 nan 0.000 0.503 45 Y N 0.668 120.960 120.300 -0.013 0.000 2.453 45 Y HA 0.236 4.786 4.550 0.000 0.000 0.247 45 Y C -0.069 175.838 175.900 0.011 0.000 1.124 45 Y CA -0.003 58.105 58.100 0.013 0.000 1.243 45 Y CB 1.028 39.514 38.460 0.044 0.000 1.213 45 Y HN 0.024 nan 8.280 nan 0.000 0.523 46 D N 1.925 122.397 120.400 0.121 0.000 2.746 46 D HA -0.134 4.506 4.640 0.000 0.000 0.241 46 D C -1.069 175.282 176.300 0.086 0.000 1.140 46 D CA 0.832 54.876 54.000 0.074 0.000 0.707 46 D CB -0.812 40.019 40.800 0.051 0.000 1.034 46 D HN 0.203 nan 8.370 nan 0.000 0.423 47 V N -1.679 118.294 119.914 0.097 0.000 2.876 47 V HA 0.676 4.796 4.120 0.000 0.000 0.312 47 V C 0.489 176.619 176.094 0.060 0.000 1.085 47 V CA -0.765 61.581 62.300 0.077 0.000 0.945 47 V CB 2.088 33.964 31.823 0.089 0.000 1.017 47 V HN 0.052 nan 8.190 nan 0.000 0.428 48 T N 3.043 117.623 114.554 0.043 0.000 2.782 48 T HA 0.361 4.711 4.350 0.000 0.000 0.298 48 T C 0.077 174.801 174.700 0.039 0.000 0.944 48 T CA -0.057 62.064 62.100 0.035 0.000 1.001 48 T CB 0.480 69.363 68.868 0.026 0.000 0.932 48 T HN 0.638 nan 8.240 nan 0.000 0.524 49 V N 5.050 124.991 119.914 0.046 0.000 2.421 49 V HA 0.055 4.175 4.120 0.000 0.000 0.271 49 V C 1.447 177.564 176.094 0.039 0.000 1.031 49 V CA 0.080 62.411 62.300 0.051 0.000 1.032 49 V CB 0.517 32.376 31.823 0.059 0.000 1.009 49 V HN 0.806 nan 8.190 nan 0.000 0.477 50 E N 3.069 123.291 120.200 0.036 0.000 2.060 50 E HA 0.020 4.370 4.350 0.000 0.000 0.189 50 E C 0.727 177.344 176.600 0.029 0.000 0.974 50 E CA 0.705 57.122 56.400 0.028 0.000 0.808 50 E CB 0.458 30.173 29.700 0.024 0.000 0.768 50 E HN 0.775 nan 8.360 nan 0.000 0.453 51 Q N -0.328 119.493 119.800 0.034 0.000 2.416 51 Q HA 0.468 4.808 4.340 0.000 0.000 0.281 51 Q C -1.817 174.210 176.000 0.044 0.000 1.067 51 Q CA -0.546 55.278 55.803 0.034 0.000 0.809 51 Q CB 2.658 31.412 28.738 0.027 0.000 1.418 51 Q HN -0.141 nan 8.270 nan 0.000 0.411 52 V N 2.800 122.739 119.914 0.043 0.000 2.733 52 V HA 0.537 4.657 4.120 0.000 0.000 0.306 52 V C -1.038 175.080 176.094 0.040 0.000 1.084 52 V CA -0.917 61.414 62.300 0.053 0.000 0.905 52 V CB 2.142 34.002 31.823 0.060 0.000 1.010 52 V HN 0.742 nan 8.190 nan 0.000 0.424 53 N N 2.157 120.879 118.700 0.038 0.000 2.258 53 N HA 0.712 5.452 4.740 0.000 0.000 0.299 53 N C -0.574 174.950 175.510 0.023 0.000 1.047 53 N CA -0.370 52.696 53.050 0.025 0.000 0.814 53 N CB 2.931 41.428 38.487 0.016 0.000 1.413 53 N HN 0.862 nan 8.380 nan 0.000 0.478 54 T N -1.276 113.289 114.554 0.018 0.000 2.930 54 T HA 0.739 5.089 4.350 0.000 0.000 0.290 54 T C -0.627 174.074 174.700 0.001 0.000 1.052 54 T CA -0.718 61.390 62.100 0.014 0.000 1.017 54 T CB 2.309 71.192 68.868 0.024 0.000 1.137 54 T HN 0.608 nan 8.240 nan 0.000 0.511 55 Q N 0.345 120.141 119.800 -0.007 0.000 2.527 55 Q HA 0.438 4.778 4.340 0.000 0.000 0.280 55 Q C -1.966 174.026 176.000 -0.013 0.000 0.977 55 Q CA -1.047 54.749 55.803 -0.012 0.000 0.837 55 Q CB 1.177 29.902 28.738 -0.020 0.000 1.454 55 Q HN 0.546 nan 8.270 nan 0.000 0.387 56 N N 2.027 120.721 118.700 -0.010 0.000 2.439 56 N HA 0.231 4.971 4.740 0.000 0.000 0.249 56 N C -0.786 174.721 175.510 -0.004 0.000 1.003 56 N CA -0.126 52.920 53.050 -0.006 0.000 0.942 56 N CB 1.589 40.072 38.487 -0.007 0.000 1.115 56 N HN 0.687 nan 8.380 nan 0.000 0.505 57 T N 1.430 115.983 114.554 -0.002 0.000 2.855 57 T HA 0.007 4.357 4.350 0.000 0.000 0.322 57 T C 1.731 176.440 174.700 0.015 0.000 1.088 57 T CA -0.111 61.992 62.100 0.006 0.000 1.104 57 T CB 0.808 69.689 68.868 0.023 0.000 0.996 57 T HN 0.276 nan 8.240 nan 0.000 0.549 58 M N 1.410 121.022 119.600 0.019 0.000 2.639 58 M HA 0.061 4.541 4.480 0.000 0.000 0.220 58 M C 0.071 176.386 176.300 0.026 0.000 1.155 58 M CA 0.478 55.790 55.300 0.019 0.000 1.003 58 M CB -0.876 31.734 32.600 0.018 0.000 1.725 58 M HN 0.496 nan 8.290 nan 0.000 0.489 59 D N -0.343 120.078 120.400 0.035 0.000 2.402 59 D HA 0.289 4.929 4.640 0.000 0.000 0.216 59 D C 1.385 177.709 176.300 0.040 0.000 1.128 59 D CA 0.363 54.390 54.000 0.044 0.000 0.833 59 D CB 0.369 41.210 40.800 0.068 0.000 0.971 59 D HN 0.443 nan 8.370 nan 0.000 0.503 60 G N 0.788 109.605 108.800 0.028 0.000 2.148 60 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 60 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 60 G C 0.350 175.264 174.900 0.025 0.000 0.981 60 G CA 0.421 45.533 45.100 0.020 0.000 0.670 60 G HN 0.400 nan 8.290 nan 0.000 0.528 61 E N -0.918 119.305 120.200 0.038 0.000 2.639 61 E HA 0.710 5.060 4.350 0.000 0.000 0.219 61 E C -0.135 176.485 176.600 0.035 0.000 0.800 61 E CA -0.988 55.443 56.400 0.051 0.000 1.002 61 E CB 1.146 30.903 29.700 0.095 0.000 1.621 61 E HN 0.116 nan 8.360 nan 0.000 0.396 62 K N 1.358 121.786 120.400 0.047 0.000 2.601 62 K HA 0.248 4.568 4.320 0.000 0.000 0.249 62 K C -1.439 175.173 176.600 0.020 0.000 0.966 62 K CA -0.523 55.781 56.287 0.027 0.000 0.827 62 K CB 1.485 34.004 32.500 0.032 0.000 1.178 62 K HN 0.197 nan 8.250 nan 0.000 0.437 63 K N 2.439 122.819 120.400 -0.033 0.000 2.298 63 K HA 0.450 4.770 4.320 0.000 0.000 0.280 63 K C -1.307 175.279 176.600 -0.024 0.000 1.032 63 K CA -0.091 56.139 56.287 -0.096 0.000 0.958 63 K CB 1.316 33.703 32.500 -0.188 0.000 0.978 63 K HN 0.583 nan 8.250 nan 0.000 0.472 64 A N 3.862 126.692 122.820 0.017 0.000 2.411 64 A HA 0.402 4.722 4.320 0.000 0.000 0.285 64 A C -1.353 176.283 177.584 0.086 0.000 1.129 64 A CA -0.837 51.246 52.037 0.078 0.000 0.736 64 A CB 1.073 20.161 19.000 0.146 0.000 1.186 64 A HN 0.452 nan 8.150 nan 0.000 0.445 65 V N 3.193 123.133 119.914 0.044 0.000 2.320 65 V HA 0.286 4.406 4.120 0.000 0.000 0.265 65 V C 0.031 176.162 176.094 0.063 0.000 1.048 65 V CA -0.532 61.782 62.300 0.025 0.000 0.865 65 V CB 0.771 32.591 31.823 -0.004 0.000 1.043 65 V HN 0.552 nan 8.190 nan 0.000 0.474 66 V N 5.932 125.911 119.914 0.107 0.000 2.364 66 V HA 0.395 4.515 4.120 0.000 0.000 0.272 66 V C 0.495 176.635 176.094 0.077 0.000 1.036 66 V CA -0.463 61.919 62.300 0.136 0.000 0.880 66 V CB 1.216 33.213 31.823 0.290 0.000 0.991 66 V HN 0.862 nan 8.190 nan 0.000 0.460 67 R N 5.151 125.684 120.500 0.055 0.000 2.312 67 R HA 0.625 4.965 4.340 0.000 0.000 0.311 67 R C -0.920 175.402 176.300 0.037 0.000 1.004 67 R CA -0.571 55.549 56.100 0.033 0.000 0.902 67 R CB 0.851 31.166 30.300 0.025 0.000 1.073 67 R HN 0.667 nan 8.270 nan 0.000 0.457 68 L N 2.187 123.425 121.223 0.025 0.000 2.387 68 L HA 0.390 4.730 4.340 0.000 0.000 0.266 68 L C 0.590 177.471 176.870 0.018 0.000 1.059 68 L CA -0.880 53.975 54.840 0.025 0.000 0.801 68 L CB 1.588 43.656 42.059 0.015 0.000 1.223 68 L HN 0.719 nan 8.230 nan 0.000 0.456 69 S N -0.962 114.749 115.700 0.019 0.000 2.601 69 S HA 0.146 4.616 4.470 0.000 0.000 0.271 69 S C 0.748 175.354 174.600 0.010 0.000 1.305 69 S CA -0.671 57.538 58.200 0.015 0.000 1.022 69 S CB 1.135 64.345 63.200 0.016 0.000 0.940 69 S HN 0.692 nan 8.310 nan 0.000 0.525 70 E N 1.224 121.430 120.200 0.009 0.000 2.136 70 E HA -0.255 4.095 4.350 0.000 0.000 0.202 70 E C 1.215 177.817 176.600 0.005 0.000 1.019 70 E CA 1.898 58.302 56.400 0.006 0.000 0.819 70 E CB -0.387 29.318 29.700 0.007 0.000 0.739 70 E HN 0.715 nan 8.360 nan 0.000 0.458 71 D N 1.214 121.618 120.400 0.007 0.000 2.203 71 D HA -0.107 4.533 4.640 0.000 0.000 0.199 71 D C 0.403 176.707 176.300 0.007 0.000 0.997 71 D CA 1.130 55.135 54.000 0.007 0.000 0.863 71 D CB -0.247 40.559 40.800 0.010 0.000 0.928 71 D HN 0.265 nan 8.370 nan 0.000 0.458 72 D N 0.590 120.994 120.400 0.007 0.000 2.217 72 D HA 0.228 4.868 4.640 0.000 0.000 0.248 72 D C -0.490 175.805 176.300 -0.008 0.000 1.008 72 D CA -0.377 53.626 54.000 0.004 0.000 0.914 72 D CB 1.829 42.637 40.800 0.012 0.000 1.182 72 D HN -0.135 nan 8.370 nan 0.000 0.451 73 D N -0.177 120.212 120.400 -0.017 0.000 2.408 73 D HA 0.369 5.009 4.640 0.000 0.000 0.243 73 D C 0.606 176.875 176.300 -0.053 0.000 1.075 73 D CA -0.717 53.264 54.000 -0.033 0.000 0.832 73 D CB 1.839 42.620 40.800 -0.032 0.000 1.162 73 D HN 0.307 nan 8.370 nan 0.000 0.515 74 A N 4.005 126.785 122.820 -0.067 0.000 1.859 74 A HA -0.283 4.037 4.320 0.000 0.000 0.217 74 A C 1.827 179.344 177.584 -0.112 0.000 1.198 74 A CA 1.845 53.824 52.037 -0.096 0.000 0.629 74 A CB -0.657 18.280 19.000 -0.104 0.000 0.830 74 A HN 0.765 nan 8.150 nan 0.000 0.446 75 Q N -0.693 119.043 119.800 -0.106 0.000 2.096 75 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 75 Q C 1.879 177.832 176.000 -0.080 0.000 0.982 75 Q CA 1.577 57.318 55.803 -0.103 0.000 0.850 75 Q CB -0.288 28.388 28.738 -0.103 0.000 0.901 75 Q HN 0.752 nan 8.270 nan 0.000 0.422 76 E N 0.038 120.200 120.200 -0.063 0.000 2.401 76 E HA -0.123 4.227 4.350 0.000 0.000 0.199 76 E C 1.651 178.227 176.600 -0.040 0.000 1.023 76 E CA 0.656 57.030 56.400 -0.042 0.000 0.859 76 E CB 0.257 29.939 29.700 -0.028 0.000 0.780 76 E HN 0.188 nan 8.360 nan 0.000 0.523 77 V N 0.285 120.156 119.914 -0.071 0.000 2.521 77 V HA -0.021 4.099 4.120 0.000 0.000 0.239 77 V C 2.181 178.208 176.094 -0.111 0.000 1.053 77 V CA 1.274 63.516 62.300 -0.097 0.000 1.073 77 V CB -0.328 31.387 31.823 -0.180 0.000 0.746 77 V HN 0.216 nan 8.190 nan 0.000 0.476 78 A N 1.261 124.000 122.820 -0.135 0.000 2.076 78 A HA -0.204 4.116 4.320 0.000 0.000 0.220 78 A C 2.465 180.013 177.584 -0.060 0.000 1.160 78 A CA 2.154 54.121 52.037 -0.117 0.000 0.653 78 A CB -0.665 18.253 19.000 -0.136 0.000 0.801 78 A HN 0.698 nan 8.150 nan 0.000 0.455 79 S N 1.623 117.293 115.700 -0.049 0.000 2.363 79 S HA -0.315 4.155 4.470 0.000 0.000 0.218 79 S C 2.100 176.698 174.600 -0.003 0.000 1.035 79 S CA 1.402 59.586 58.200 -0.027 0.000 1.043 79 S CB -0.858 62.327 63.200 -0.024 0.000 0.986 79 S HN 0.779 nan 8.310 nan 0.000 0.423 80 R N 2.204 122.712 120.500 0.013 0.000 2.133 80 R HA -0.111 4.229 4.340 0.000 0.000 0.247 80 R C 1.356 177.688 176.300 0.053 0.000 1.151 80 R CA 1.386 57.508 56.100 0.037 0.000 0.971 80 R CB -1.457 28.877 30.300 0.056 0.000 0.866 80 R HN 0.658 nan 8.270 nan 0.000 0.447 81 I N 0.000 120.609 120.570 0.065 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.351 61.300 0.085 0.000 0.000 81 I CB 0.000 38.091 38.000 0.152 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000