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 1jlt_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLFQFGDMIL QKTGXKEAVH SYAIYGcYcG WGGQARAQDA TDRccFAQDc DATA SEQUENCE cYGRVNXDcX NXXXXXXPKT ATYTYSFENG DIVcGDXNDL cLRAVcEcDR DATA SEQUENCE AAAIcLGENV NTYDKNYEYY SIXSHcTEES EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.494 175.510 -0.026 0.000 1.280 1 N CA 0.000 52.965 53.050 -0.141 0.000 0.885 1 N CB 0.000 38.428 38.487 -0.098 0.000 1.341 2 L N -0.544 120.664 121.223 -0.026 0.000 2.217 2 L HA 0.099 4.439 4.340 0.000 0.000 0.211 2 L C 1.268 178.162 176.870 0.039 0.000 1.107 2 L CA 0.993 55.862 54.840 0.049 0.000 0.783 2 L CB -0.566 41.482 42.059 -0.019 0.000 0.919 2 L HN 0.416 nan 8.230 nan 0.000 0.442 3 F N 0.633 120.611 119.950 0.048 0.000 2.134 3 F HA -0.246 4.283 4.527 0.003 0.000 0.299 3 F C 2.703 178.534 175.800 0.053 0.000 1.097 3 F CA 1.378 59.404 58.000 0.044 0.000 1.264 3 F CB -0.619 38.398 39.000 0.028 0.000 1.001 3 F HN 0.121 nan 8.300 nan 0.000 0.479 4 Q N -1.273 118.642 119.800 0.192 0.000 2.083 4 Q HA -0.186 4.154 4.340 0.000 0.000 0.198 4 Q C 2.164 178.232 176.000 0.112 0.000 0.969 4 Q CA 1.404 57.240 55.803 0.055 0.000 0.838 4 Q CB -0.546 27.997 28.738 -0.324 0.000 0.900 4 Q HN 0.382 nan 8.270 nan 0.000 0.436 5 F N 1.296 121.264 119.950 0.029 0.000 2.171 5 F HA -0.042 4.485 4.527 0.001 0.000 0.300 5 F C 1.999 177.836 175.800 0.063 0.000 1.090 5 F CA 1.532 59.566 58.000 0.057 0.000 1.293 5 F CB -0.770 38.279 39.000 0.083 0.000 1.013 5 F HN 0.006 nan 8.300 nan 0.000 0.486 6 G N -0.459 108.338 108.800 -0.005 0.000 2.422 6 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 6 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 6 G C 1.359 176.266 174.900 0.011 0.000 1.146 6 G CA 1.061 46.118 45.100 -0.072 0.000 0.769 6 G HN 0.426 nan 8.290 nan 0.000 0.547 7 D N 0.217 120.698 120.400 0.135 0.000 2.117 7 D HA -0.064 4.577 4.640 0.000 0.000 0.198 7 D C 2.621 179.083 176.300 0.270 0.000 0.982 7 D CA 0.865 55.003 54.000 0.230 0.000 0.828 7 D CB -0.223 40.808 40.800 0.385 0.000 0.967 7 D HN 0.317 nan 8.370 nan 0.000 0.464 8 M N -0.325 119.437 119.600 0.269 0.000 2.159 8 M HA -0.095 4.385 4.480 0.000 0.000 0.263 8 M C 2.279 178.619 176.300 0.067 0.000 1.063 8 M CA 1.018 56.510 55.300 0.320 0.000 1.110 8 M CB -0.210 32.545 32.600 0.258 0.000 1.374 8 M HN 0.118 nan 8.290 nan 0.000 0.411 9 I N 0.082 120.571 120.570 -0.135 0.000 2.226 9 I HA -0.284 3.887 4.170 0.000 0.000 0.245 9 I C 2.417 178.478 176.117 -0.093 0.000 1.100 9 I CA 0.830 61.991 61.300 -0.232 0.000 1.374 9 I CB -0.312 37.426 38.000 -0.436 0.000 1.057 9 I HN 0.258 nan 8.210 nan 0.000 0.413 10 L N 0.551 121.747 121.223 -0.044 0.000 2.017 10 L HA -0.244 4.097 4.340 0.000 0.000 0.208 10 L C 2.545 179.372 176.870 -0.071 0.000 1.073 10 L CA 1.892 56.715 54.840 -0.029 0.000 0.745 10 L CB -0.696 41.364 42.059 0.003 0.000 0.894 10 L HN 0.203 nan 8.230 nan 0.000 0.432 11 Q N -0.144 119.585 119.800 -0.119 0.000 2.124 11 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 11 Q C 2.101 178.012 176.000 -0.149 0.000 0.977 11 Q CA 1.360 57.017 55.803 -0.244 0.000 0.850 11 Q CB -0.357 28.011 28.738 -0.617 0.000 0.901 11 Q HN 0.496 nan 8.270 nan 0.000 0.429 12 K N -0.173 120.178 120.400 -0.081 0.000 2.262 12 K HA 0.043 4.363 4.320 0.000 0.000 0.200 12 K C 1.918 178.493 176.600 -0.043 0.000 1.049 12 K CA 1.414 57.672 56.287 -0.048 0.000 0.979 12 K CB 0.248 32.735 32.500 -0.021 0.000 0.773 12 K HN 0.419 nan 8.250 nan 0.000 0.474 13 T N -3.166 111.363 114.554 -0.042 0.000 2.959 13 T HA 0.308 4.658 4.350 0.000 0.000 0.254 13 T C 0.900 175.586 174.700 -0.023 0.000 1.003 13 T CA 0.493 62.587 62.100 -0.010 0.000 0.950 13 T CB 0.528 69.435 68.868 0.066 0.000 1.090 13 T HN 0.280 nan 8.240 nan 0.000 0.503 17 E N 1.225 121.446 120.200 0.035 0.000 2.105 17 E HA 0.165 4.515 4.350 0.000 0.000 0.285 17 E C 0.671 177.312 176.600 0.069 0.000 1.055 17 E CA -0.108 56.342 56.400 0.083 0.000 0.843 17 E CB 1.216 31.028 29.700 0.188 0.000 1.067 17 E HN 0.688 nan 8.360 nan 0.000 0.398 18 A N 3.826 126.686 122.820 0.067 0.000 1.917 18 A HA -0.205 4.115 4.320 0.000 0.000 0.219 18 A C 2.129 179.734 177.584 0.034 0.000 1.182 18 A CA 1.970 54.066 52.037 0.099 0.000 0.633 18 A CB -0.776 18.233 19.000 0.016 0.000 0.819 18 A HN 0.554 nan 8.150 nan 0.000 0.448 19 V N -3.987 115.889 119.914 -0.064 0.000 3.078 19 V HA -0.103 4.017 4.120 0.000 0.000 0.265 19 V C 1.380 177.261 176.094 -0.355 0.000 1.122 19 V CA 1.979 64.162 62.300 -0.196 0.000 1.141 19 V CB -1.193 30.472 31.823 -0.262 0.000 0.735 19 V HN 0.674 nan 8.190 nan 0.000 0.498 20 H N -0.030 119.061 119.070 0.035 0.000 2.674 20 H HA 0.455 5.011 4.556 -0.000 0.000 0.274 20 H C 1.314 176.628 175.328 -0.024 0.000 1.121 20 H CA 0.750 56.805 56.048 0.012 0.000 1.132 20 H CB 0.807 30.578 29.762 0.015 0.000 1.606 20 H HN 0.767 nan 8.280 nan 0.000 0.558 21 S N -1.288 114.431 115.700 0.032 0.000 4.848 21 S HA -0.027 4.444 4.470 0.000 0.000 0.151 21 S C 1.303 175.914 174.600 0.019 0.000 1.055 21 S CA -0.361 57.820 58.200 -0.031 0.000 1.208 21 S CB -0.114 62.888 63.200 -0.330 0.000 2.035 21 S HN 0.031 nan 8.310 nan 0.000 0.792 22 Y N 2.856 123.244 120.300 0.146 0.000 2.241 22 Y HA 0.126 4.676 4.550 -0.000 0.000 0.286 22 Y C 2.992 178.993 175.900 0.169 0.000 1.166 22 Y CA 1.008 59.190 58.100 0.137 0.000 1.203 22 Y CB -0.899 37.571 38.460 0.017 0.000 0.977 22 Y HN 0.586 nan 8.280 nan 0.000 0.529 23 A N 0.490 123.458 122.820 0.246 0.000 2.131 23 A HA -0.103 4.217 4.320 0.000 0.000 0.220 23 A C 1.697 179.421 177.584 0.232 0.000 1.158 23 A CA 1.701 53.872 52.037 0.223 0.000 0.665 23 A CB -1.203 17.885 19.000 0.147 0.000 0.795 23 A HN 0.661 nan 8.150 nan 0.000 0.460 24 I N -5.876 114.787 120.570 0.154 0.000 3.817 24 I HA 0.434 4.604 4.170 0.000 0.000 0.325 24 I C -0.214 175.970 176.117 0.112 0.000 1.550 24 I CA -0.777 60.562 61.300 0.065 0.000 1.100 24 I CB 0.165 38.005 38.000 -0.267 0.000 1.216 24 I HN 0.062 nan 8.210 nan 0.000 0.481 25 Y N 2.809 123.157 120.300 0.080 0.000 2.330 25 Y HA 0.678 5.228 4.550 0.000 0.000 0.336 25 Y C 1.137 177.090 175.900 0.088 0.000 1.036 25 Y CA 0.854 58.992 58.100 0.064 0.000 1.125 25 Y CB 1.009 39.504 38.460 0.059 0.000 1.194 25 Y HN 0.492 nan 8.280 nan 0.000 0.469 26 G N 2.897 111.580 108.800 -0.195 0.000 2.575 26 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 26 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 26 G C 0.584 175.552 174.900 0.113 0.000 1.264 26 G CA -0.045 44.956 45.100 -0.166 0.000 0.935 26 G HN 0.855 nan 8.290 nan 0.000 0.568 27 c N -1.069 117.572 118.600 0.068 0.000 2.799 27 c HA 0.479 5.049 4.570 0.000 0.000 0.267 27 c C 1.741 175.574 174.090 -0.429 0.000 1.257 27 c CA 1.190 57.465 56.329 -0.090 0.000 1.702 27 c CB -1.130 41.315 42.510 -0.110 0.000 1.934 27 c HN 0.502 nan 8.230 nan 0.000 0.594 28 Y N -2.670 117.721 120.300 0.152 0.000 2.494 28 Y HA 0.126 4.676 4.550 0.000 0.000 0.271 28 Y C 2.301 178.308 175.900 0.179 0.000 1.113 28 Y CA 0.069 58.270 58.100 0.169 0.000 1.240 28 Y CB -0.482 38.096 38.460 0.197 0.000 1.268 28 Y HN 0.165 nan 8.280 nan 0.000 0.510 29 c N 0.251 119.055 118.600 0.340 0.000 2.450 29 c HA 0.210 4.780 4.570 0.000 0.000 0.279 29 c C 1.991 176.257 174.090 0.293 0.000 1.335 29 c CA 1.023 57.545 56.329 0.322 0.000 1.749 29 c CB -1.257 41.491 42.510 0.397 0.000 1.963 29 c HN 0.584 nan 8.230 nan 0.000 0.501 30 G N -1.793 107.179 108.800 0.288 0.000 2.695 30 G HA2 0.340 4.300 3.960 0.000 0.000 0.213 30 G HA3 0.340 4.300 3.960 0.000 0.000 0.213 30 G C -1.198 173.892 174.900 0.316 0.000 1.406 30 G CA -0.458 44.839 45.100 0.329 0.000 1.049 30 G HN 0.433 nan 8.290 nan 0.000 0.573 31 W N 1.271 122.613 121.300 0.071 0.000 1.836 31 W HA 0.546 5.205 4.660 -0.000 0.000 0.449 31 W C 0.773 177.296 176.519 0.007 0.000 0.787 31 W CA -0.042 57.331 57.345 0.046 0.000 1.729 31 W CB 0.353 29.844 29.460 0.051 0.000 1.802 31 W HN 0.657 nan 8.180 nan 0.000 0.257 32 G N -0.261 108.591 108.800 0.087 0.000 2.710 32 G HA2 0.473 4.433 3.960 0.000 0.000 0.198 32 G HA3 0.473 4.433 3.960 0.000 0.000 0.198 32 G C 0.895 175.710 174.900 -0.141 0.000 1.797 32 G CA 0.193 45.257 45.100 -0.060 0.000 0.759 32 G HN 0.668 nan 8.290 nan 0.000 0.808 33 G N -0.511 108.066 108.800 -0.371 0.000 2.132 33 G HA2 0.022 3.982 3.960 0.000 0.000 0.228 33 G HA3 0.022 3.982 3.960 0.000 0.000 0.228 33 G C 0.083 174.935 174.900 -0.080 0.000 1.000 33 G CA 1.228 46.245 45.100 -0.138 0.000 0.693 33 G HN 1.340 nan 8.290 nan 0.000 0.515 34 Q N -2.392 117.213 119.800 -0.326 0.000 2.630 34 Q HA 0.801 5.141 4.340 0.000 0.000 0.295 34 Q C 0.161 176.108 176.000 -0.088 0.000 0.944 34 Q CA -0.082 55.688 55.803 -0.056 0.000 0.766 34 Q CB 1.190 29.920 28.738 -0.014 0.000 1.471 34 Q HN 2.101 nan 8.270 nan 0.000 0.416 35 A N 0.175 123.027 122.820 0.052 0.000 6.310 35 A HA -0.134 4.186 4.320 0.000 0.000 0.220 35 A C -0.841 176.837 177.584 0.156 0.000 2.390 35 A CA 0.440 52.520 52.037 0.071 0.000 0.691 35 A CB -0.958 18.068 19.000 0.043 0.000 0.836 35 A HN 0.947 nan 8.150 nan 0.000 0.346 36 R N -0.046 120.527 120.500 0.122 0.000 2.349 36 R HA 0.592 4.932 4.340 0.000 0.000 0.299 36 R C 0.414 176.803 176.300 0.148 0.000 1.027 36 R CA 0.206 56.360 56.100 0.089 0.000 0.958 36 R CB 1.084 31.401 30.300 0.028 0.000 1.047 36 R HN 1.935 nan 8.270 nan 0.000 0.468 37 A N 3.476 126.342 122.820 0.077 0.000 2.492 37 A HA 0.039 4.359 4.320 0.000 0.000 0.254 37 A C 0.551 178.103 177.584 -0.053 0.000 1.091 37 A CA -0.242 51.844 52.037 0.081 0.000 0.768 37 A CB 0.592 19.541 19.000 -0.086 0.000 1.028 37 A HN 0.858 nan 8.150 nan 0.000 0.498 38 Q N 0.989 120.680 119.800 -0.181 0.000 2.297 38 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 38 Q C -0.047 175.755 176.000 -0.330 0.000 0.962 38 Q CA 1.521 57.072 55.803 -0.419 0.000 0.879 38 Q CB 0.023 28.073 28.738 -1.146 0.000 0.947 38 Q HN 1.020 nan 8.270 nan 0.000 0.462 39 D N -3.448 116.835 120.400 -0.195 0.000 2.851 39 D HA 0.245 4.885 4.640 0.000 0.000 0.339 39 D C 0.223 176.524 176.300 0.002 0.000 1.347 39 D CA 0.047 54.009 54.000 -0.063 0.000 0.888 39 D CB -0.194 40.599 40.800 -0.012 0.000 1.431 39 D HN -0.170 nan 8.370 nan 0.000 0.509 40 A N -0.270 122.570 122.820 0.033 0.000 1.933 40 A HA -0.066 4.254 4.320 0.000 0.000 0.218 40 A C 1.955 179.569 177.584 0.051 0.000 1.175 40 A CA 2.547 54.606 52.037 0.037 0.000 0.628 40 A CB -1.276 17.748 19.000 0.040 0.000 0.814 40 A HN 0.603 nan 8.150 nan 0.000 0.444 41 T N -0.216 114.383 114.554 0.075 0.000 2.684 41 T HA -0.158 4.192 4.350 0.000 0.000 0.267 41 T C 1.734 176.492 174.700 0.097 0.000 1.036 41 T CA 1.756 63.897 62.100 0.069 0.000 1.148 41 T CB -0.410 68.462 68.868 0.006 0.000 0.863 41 T HN 0.528 nan 8.240 nan 0.000 0.436 42 D N 0.504 120.996 120.400 0.154 0.000 2.144 42 D HA -0.032 4.608 4.640 0.000 0.000 0.199 42 D C 2.380 178.769 176.300 0.148 0.000 0.984 42 D CA 0.909 55.030 54.000 0.202 0.000 0.834 42 D CB -0.064 40.820 40.800 0.139 0.000 0.955 42 D HN 0.263 nan 8.370 nan 0.000 0.465 43 R N -0.602 119.941 120.500 0.072 0.000 2.096 43 R HA -0.071 4.269 4.340 0.000 0.000 0.235 43 R C 2.577 178.908 176.300 0.053 0.000 1.127 43 R CA 1.133 57.262 56.100 0.049 0.000 0.968 43 R CB -0.464 29.848 30.300 0.019 0.000 0.861 43 R HN 0.276 nan 8.270 nan 0.000 0.440 44 c N -0.372 118.248 118.600 0.035 0.000 2.413 44 c HA -0.158 4.412 4.570 0.000 0.000 0.276 44 c C 2.845 176.924 174.090 -0.019 0.000 1.248 44 c CA 0.295 56.621 56.329 -0.005 0.000 1.742 44 c CB -0.824 41.679 42.510 -0.012 0.000 2.017 44 c HN 0.630 nan 8.230 nan 0.000 0.481 45 c N -0.204 118.427 118.600 0.051 0.000 2.446 45 c HA -0.084 4.486 4.570 0.000 0.000 0.277 45 c C 2.435 176.541 174.090 0.028 0.000 1.275 45 c CA 0.736 57.103 56.329 0.065 0.000 1.727 45 c CB -1.597 41.032 42.510 0.198 0.000 2.010 45 c HN 0.667 nan 8.230 nan 0.000 0.486 46 F N 2.623 122.515 119.950 -0.096 0.000 2.134 46 F HA -0.069 4.458 4.527 0.000 0.000 0.299 46 F C 2.334 178.009 175.800 -0.208 0.000 1.097 46 F CA 1.424 59.262 58.000 -0.270 0.000 1.264 46 F CB -0.685 37.937 39.000 -0.629 0.000 1.001 46 F HN 0.153 nan 8.300 nan 0.000 0.479 47 A N -0.102 122.515 122.820 -0.340 0.000 1.940 47 A HA -0.277 4.043 4.320 0.000 0.000 0.219 47 A C 2.282 179.616 177.584 -0.417 0.000 1.176 47 A CA 1.813 53.617 52.037 -0.389 0.000 0.631 47 A CB -1.052 17.838 19.000 -0.184 0.000 0.814 47 A HN 0.634 nan 8.150 nan 0.000 0.446 48 Q N -0.478 119.088 119.800 -0.389 0.000 2.119 48 Q HA -0.215 4.125 4.340 0.000 0.000 0.201 48 Q C 1.197 176.810 176.000 -0.646 0.000 0.972 48 Q CA 1.670 57.146 55.803 -0.544 0.000 0.847 48 Q CB -0.162 28.214 28.738 -0.604 0.000 0.903 48 Q HN 0.612 nan 8.270 nan 0.000 0.433 49 D N -0.050 120.055 120.400 -0.491 0.000 2.123 49 D HA -0.160 4.480 4.640 0.000 0.000 0.196 49 D C 1.952 178.068 176.300 -0.307 0.000 0.992 49 D CA 1.241 55.046 54.000 -0.325 0.000 0.833 49 D CB -0.388 40.306 40.800 -0.177 0.000 0.954 49 D HN 0.370 nan 8.370 nan 0.000 0.455 50 c N 0.266 118.568 118.600 -0.496 0.000 2.440 50 c HA -0.089 4.481 4.570 0.000 0.000 0.278 50 c C 3.023 176.987 174.090 -0.210 0.000 1.295 50 c CA -0.154 55.954 56.329 -0.369 0.000 1.738 50 c CB -1.027 41.195 42.510 -0.481 0.000 1.987 50 c HN 0.488 nan 8.230 nan 0.000 0.492 51 c N 0.098 118.559 118.600 -0.230 0.000 2.432 51 c HA -0.124 4.446 4.570 0.000 0.000 0.277 51 c C 2.677 176.774 174.090 0.011 0.000 1.249 51 c CA 1.022 57.271 56.329 -0.133 0.000 1.725 51 c CB -1.479 40.919 42.510 -0.187 0.000 2.028 51 c HN 0.645 nan 8.230 nan 0.000 0.477 52 Y N 1.273 121.474 120.300 -0.166 0.000 2.274 52 Y HA 0.032 4.582 4.550 -0.000 0.000 0.290 52 Y C 2.717 178.553 175.900 -0.108 0.000 1.145 52 Y CA 1.241 59.260 58.100 -0.136 0.000 1.203 52 Y CB -1.566 36.811 38.460 -0.138 0.000 0.984 52 Y HN 0.451 nan 8.280 nan 0.000 0.533 53 G N -0.332 108.500 108.800 0.054 0.000 2.498 53 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 53 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 53 G C 1.695 176.587 174.900 -0.012 0.000 1.119 53 G CA 0.211 45.313 45.100 0.004 0.000 0.766 53 G HN 0.322 nan 8.290 nan 0.000 0.552 54 R N -0.478 120.013 120.500 -0.016 0.000 2.334 54 R HA 0.198 4.538 4.340 0.000 0.000 0.220 54 R C -0.388 175.897 176.300 -0.024 0.000 0.917 54 R CA -0.148 55.938 56.100 -0.024 0.000 1.073 54 R CB 0.613 30.894 30.300 -0.032 0.000 1.056 54 R HN 0.188 nan 8.270 nan 0.000 0.506 55 V N 2.120 122.019 119.914 -0.025 0.000 2.370 55 V HA 0.246 4.366 4.120 0.000 0.000 0.283 55 V C -0.179 175.884 176.094 -0.052 0.000 1.023 55 V CA -0.749 61.524 62.300 -0.045 0.000 0.857 55 V CB 1.398 33.176 31.823 -0.074 0.000 0.985 55 V HN 0.206 nan 8.190 nan 0.000 0.443 69 K N 1.156 121.394 120.400 -0.271 0.000 2.097 69 K HA -0.046 4.274 4.320 0.000 0.000 0.206 69 K C 1.138 177.670 176.600 -0.113 0.000 1.049 69 K CA 2.136 58.332 56.287 -0.153 0.000 0.933 69 K CB -0.190 32.233 32.500 -0.127 0.000 0.717 69 K HN 0.511 nan 8.250 nan 0.000 0.442 70 T N -2.662 111.830 114.554 -0.105 0.000 3.085 70 T HA 0.407 4.757 4.350 0.000 0.000 0.264 70 T C 0.302 174.965 174.700 -0.061 0.000 1.019 70 T CA -0.205 61.854 62.100 -0.069 0.000 0.910 70 T CB 0.459 69.297 68.868 -0.051 0.000 1.059 70 T HN 0.134 nan 8.240 nan 0.000 0.542 71 A N 1.884 124.661 122.820 -0.071 0.000 2.376 71 A HA 0.525 4.845 4.320 0.000 0.000 0.298 71 A C 0.395 177.939 177.584 -0.067 0.000 1.271 71 A CA -0.368 51.650 52.037 -0.032 0.000 0.926 71 A CB -0.333 18.668 19.000 0.001 0.000 1.141 71 A HN 0.347 nan 8.150 nan 0.000 0.539 72 T N 4.538 119.050 114.554 -0.070 0.000 2.794 72 T HA 0.432 4.782 4.350 0.000 0.000 0.304 72 T C -0.098 174.570 174.700 -0.054 0.000 0.973 72 T CA 0.184 62.199 62.100 -0.143 0.000 0.972 72 T CB -0.669 68.164 68.868 -0.059 0.000 0.952 72 T HN 0.557 nan 8.240 nan 0.000 0.509 73 Y N 0.669 121.009 120.300 0.066 0.000 2.496 73 Y HA 0.783 5.334 4.550 0.001 0.000 0.325 73 Y C 0.304 176.295 175.900 0.151 0.000 1.271 73 Y CA -1.600 56.545 58.100 0.075 0.000 1.368 73 Y CB 0.057 38.540 38.460 0.038 0.000 1.415 73 Y HN 0.211 nan 8.280 nan 0.000 0.527 74 T N 2.403 117.216 114.554 0.431 0.000 2.779 74 T HA 0.524 4.874 4.350 0.000 0.000 0.280 74 T C -1.592 173.305 174.700 0.328 0.000 0.987 74 T CA -0.484 61.785 62.100 0.283 0.000 0.966 74 T CB 0.044 68.984 68.868 0.119 0.000 0.933 74 T HN 0.666 nan 8.240 nan 0.000 0.442 75 Y N 0.106 120.439 120.300 0.056 0.000 2.625 75 Y HA 0.819 5.369 4.550 0.000 0.000 0.338 75 Y C -0.604 175.187 175.900 -0.182 0.000 1.123 75 Y CA -1.601 56.456 58.100 -0.072 0.000 1.046 75 Y CB 0.958 39.376 38.460 -0.071 0.000 1.299 75 Y HN 0.638 nan 8.280 nan 0.000 0.464 76 S N 0.524 116.030 115.700 -0.324 0.000 2.607 76 S HA 0.799 5.269 4.470 0.000 0.000 0.273 76 S C -1.948 172.413 174.600 -0.397 0.000 1.148 76 S CA -0.838 57.111 58.200 -0.418 0.000 0.833 76 S CB 1.622 64.711 63.200 -0.186 0.000 1.130 76 S HN 0.508 nan 8.310 nan 0.000 0.470 77 F N 1.540 121.502 119.950 0.021 0.000 2.426 77 F HA 0.639 5.166 4.527 -0.000 0.000 0.348 77 F C 0.407 176.221 175.800 0.023 0.000 1.124 77 F CA -0.307 57.723 58.000 0.049 0.000 1.008 77 F CB 1.612 40.645 39.000 0.055 0.000 1.139 77 F HN 0.867 nan 8.300 nan 0.000 0.452 78 E N 1.787 122.095 120.200 0.180 0.000 2.363 78 E HA 0.327 4.678 4.350 0.000 0.000 0.281 78 E C -0.646 176.005 176.600 0.085 0.000 0.953 78 E CA -1.023 55.441 56.400 0.105 0.000 0.778 78 E CB 1.369 31.104 29.700 0.058 0.000 1.220 78 E HN 0.435 nan 8.360 nan 0.000 0.431 79 N N 1.139 119.877 118.700 0.063 0.000 2.725 79 N HA -0.240 4.501 4.740 0.000 0.000 0.249 79 N C 0.832 176.374 175.510 0.053 0.000 1.103 79 N CA 1.766 54.844 53.050 0.047 0.000 0.707 79 N CB -1.201 37.307 38.487 0.036 0.000 1.043 79 N HN 1.230 nan 8.380 nan 0.000 0.553 80 G N -1.085 107.756 108.800 0.069 0.000 2.189 80 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 80 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 80 G C -0.153 174.802 174.900 0.091 0.000 0.975 80 G CA 0.811 45.951 45.100 0.067 0.000 0.644 80 G HN 0.648 nan 8.290 nan 0.000 0.537 81 D N -0.540 119.925 120.400 0.109 0.000 2.449 81 D HA 0.699 5.339 4.640 0.000 0.000 0.250 81 D C 0.240 176.643 176.300 0.170 0.000 1.050 81 D CA -0.771 53.294 54.000 0.109 0.000 1.024 81 D CB 1.039 41.877 40.800 0.064 0.000 1.218 81 D HN 0.138 nan 8.370 nan 0.000 0.566 82 I N 1.333 121.982 120.570 0.131 0.000 2.362 82 I HA 0.269 4.439 4.170 0.000 0.000 0.289 82 I C -0.598 175.530 176.117 0.018 0.000 0.994 82 I CA -0.902 60.457 61.300 0.097 0.000 1.158 82 I CB 1.900 39.971 38.000 0.119 0.000 1.315 82 I HN 0.001 nan 8.210 nan 0.000 0.451 83 V N 5.657 125.562 119.914 -0.016 0.000 2.370 83 V HA 0.246 4.367 4.120 0.000 0.000 0.283 83 V C -0.225 175.856 176.094 -0.023 0.000 1.023 83 V CA -0.573 61.715 62.300 -0.020 0.000 0.857 83 V CB 1.518 33.331 31.823 -0.016 0.000 0.985 83 V HN 0.791 nan 8.190 nan 0.000 0.443 84 c N 4.385 122.964 118.600 -0.036 0.000 2.281 84 c HA 0.515 5.085 4.570 0.000 0.000 0.336 84 c C 1.480 175.558 174.090 -0.019 0.000 1.217 84 c CA -0.226 56.077 56.329 -0.043 0.000 1.730 84 c CB -0.162 42.283 42.510 -0.109 0.000 2.338 84 c HN 1.091 nan 8.230 nan 0.000 0.521 85 G N 2.359 111.164 108.800 0.009 0.000 3.502 85 G HA2 0.084 4.045 3.960 0.000 0.000 0.267 85 G HA3 0.084 4.045 3.960 0.000 0.000 0.267 85 G C 0.206 175.116 174.900 0.017 0.000 1.090 85 G CA -0.031 45.073 45.100 0.006 0.000 0.795 85 G HN 0.674 nan 8.290 nan 0.000 0.535 89 D N 2.766 123.174 120.400 0.012 0.000 2.371 89 D HA 0.104 4.744 4.640 0.000 0.000 0.256 89 D C 1.597 177.900 176.300 0.005 0.000 1.193 89 D CA -0.102 53.904 54.000 0.010 0.000 0.881 89 D CB 1.186 41.998 40.800 0.019 0.000 1.143 89 D HN 0.128 nan 8.370 nan 0.000 0.473 90 L N 3.308 124.529 121.223 -0.003 0.000 2.046 90 L HA -0.191 4.149 4.340 0.000 0.000 0.208 90 L C 2.739 179.601 176.870 -0.014 0.000 1.077 90 L CA 0.785 55.619 54.840 -0.010 0.000 0.747 90 L CB -0.504 41.548 42.059 -0.013 0.000 0.896 90 L HN 0.536 nan 8.230 nan 0.000 0.432 91 c N 0.121 118.714 118.600 -0.010 0.000 2.457 91 c HA -0.041 4.529 4.570 0.000 0.000 0.278 91 c C 2.781 176.869 174.090 -0.003 0.000 1.309 91 c CA 0.247 56.567 56.329 -0.016 0.000 1.735 91 c CB -0.690 41.808 42.510 -0.020 0.000 1.992 91 c HN 0.389 nan 8.230 nan 0.000 0.493 92 L N 0.510 121.747 121.223 0.024 0.000 2.046 92 L HA -0.129 4.211 4.340 0.000 0.000 0.208 92 L C 2.791 179.679 176.870 0.031 0.000 1.077 92 L CA 1.701 56.587 54.840 0.077 0.000 0.747 92 L CB -0.792 41.330 42.059 0.105 0.000 0.896 92 L HN 0.293 nan 8.230 nan 0.000 0.432 93 R N 0.778 121.275 120.500 -0.006 0.000 2.073 93 R HA -0.137 4.203 4.340 0.000 0.000 0.234 93 R C 2.276 178.522 176.300 -0.090 0.000 1.134 93 R CA 1.692 57.761 56.100 -0.052 0.000 0.952 93 R CB -0.587 29.692 30.300 -0.035 0.000 0.850 93 R HN 0.292 nan 8.270 nan 0.000 0.433 94 A N -0.155 122.628 122.820 -0.061 0.000 1.908 94 A HA -0.120 4.201 4.320 0.000 0.000 0.218 94 A C 2.337 179.872 177.584 -0.082 0.000 1.181 94 A CA 1.884 53.882 52.037 -0.065 0.000 0.627 94 A CB -0.774 18.198 19.000 -0.045 0.000 0.818 94 A HN 0.212 nan 8.150 nan 0.000 0.445 95 V N -1.127 118.741 119.914 -0.077 0.000 2.358 95 V HA -0.288 3.832 4.120 0.000 0.000 0.246 95 V C 2.683 178.644 176.094 -0.222 0.000 1.047 95 V CA 1.837 64.097 62.300 -0.067 0.000 1.035 95 V CB -1.107 30.716 31.823 -0.001 0.000 0.658 95 V HN 0.809 nan 8.190 nan 0.000 0.452 96 c N 0.392 118.692 118.600 -0.500 0.000 2.413 96 c HA -0.157 4.413 4.570 0.000 0.000 0.276 96 c C 2.792 176.607 174.090 -0.459 0.000 1.248 96 c CA 1.266 57.016 56.329 -0.966 0.000 1.742 96 c CB -1.018 40.940 42.510 -0.919 0.000 2.017 96 c HN 0.596 nan 8.230 nan 0.000 0.481 97 E N -0.184 119.858 120.200 -0.264 0.000 2.106 97 E HA -0.158 4.193 4.350 0.000 0.000 0.192 97 E C 2.279 178.787 176.600 -0.154 0.000 0.984 97 E CA 1.514 57.812 56.400 -0.171 0.000 0.806 97 E CB -0.644 28.986 29.700 -0.116 0.000 0.750 97 E HN 0.770 nan 8.360 nan 0.000 0.458 98 c N 1.270 119.786 118.600 -0.140 0.000 2.429 98 c HA -0.123 4.448 4.570 0.000 0.000 0.277 98 c C 2.282 176.225 174.090 -0.246 0.000 1.262 98 c CA 0.639 56.876 56.329 -0.153 0.000 1.733 98 c CB -0.763 41.732 42.510 -0.025 0.000 2.010 98 c HN 0.383 nan 8.230 nan 0.000 0.483 99 D N 0.121 120.371 120.400 -0.250 0.000 2.117 99 D HA -0.110 4.530 4.640 0.000 0.000 0.198 99 D C 2.305 178.559 176.300 -0.077 0.000 0.982 99 D CA 0.882 54.695 54.000 -0.312 0.000 0.828 99 D CB -0.517 40.179 40.800 -0.173 0.000 0.967 99 D HN 0.507 nan 8.370 nan 0.000 0.464 100 R N 0.878 121.314 120.500 -0.107 0.000 2.080 100 R HA -0.131 4.209 4.340 0.000 0.000 0.236 100 R C 2.056 178.350 176.300 -0.010 0.000 1.137 100 R CA 1.755 57.837 56.100 -0.031 0.000 0.943 100 R CB -0.288 29.969 30.300 -0.071 0.000 0.846 100 R HN 0.104 nan 8.270 nan 0.000 0.431 101 A N 0.794 123.577 122.820 -0.061 0.000 1.902 101 A HA -0.086 4.234 4.320 0.000 0.000 0.217 101 A C 2.413 179.970 177.584 -0.044 0.000 1.181 101 A CA 1.742 53.745 52.037 -0.057 0.000 0.623 101 A CB -0.790 18.157 19.000 -0.088 0.000 0.818 101 A HN 0.606 nan 8.150 nan 0.000 0.443 102 A N -0.208 122.574 122.820 -0.063 0.000 1.898 102 A HA 0.201 4.521 4.320 0.000 0.000 0.216 102 A C 2.511 180.158 177.584 0.104 0.000 1.181 102 A CA 1.996 54.025 52.037 -0.013 0.000 0.620 102 A CB -1.016 17.913 19.000 -0.119 0.000 0.819 102 A HN 1.045 nan 8.150 nan 0.000 0.442 103 A N -0.105 122.847 122.820 0.219 0.000 1.902 103 A HA -0.076 4.244 4.320 0.000 0.000 0.217 103 A C 2.124 179.718 177.584 0.016 0.000 1.181 103 A CA 1.508 53.607 52.037 0.105 0.000 0.623 103 A CB -0.594 18.500 19.000 0.157 0.000 0.818 103 A HN 0.494 nan 8.150 nan 0.000 0.443 104 I N -1.017 119.574 120.570 0.035 0.000 2.179 104 I HA -0.304 3.866 4.170 0.000 0.000 0.242 104 I C 2.709 178.824 176.117 -0.004 0.000 1.088 104 I CA 1.283 62.594 61.300 0.018 0.000 1.357 104 I CB -0.408 37.604 38.000 0.020 0.000 1.051 104 I HN 0.558 nan 8.210 nan 0.000 0.409 105 c N 1.221 119.813 118.600 -0.012 0.000 2.413 105 c HA -0.167 4.403 4.570 0.000 0.000 0.276 105 c C 2.776 176.849 174.090 -0.029 0.000 1.236 105 c CA 0.948 57.266 56.329 -0.019 0.000 1.735 105 c CB -1.026 41.468 42.510 -0.027 0.000 2.031 105 c HN 0.398 nan 8.230 nan 0.000 0.474 106 L N 0.769 121.949 121.223 -0.072 0.000 2.046 106 L HA -0.011 4.329 4.340 0.000 0.000 0.208 106 L C 2.877 179.712 176.870 -0.058 0.000 1.077 106 L CA 1.760 56.520 54.840 -0.133 0.000 0.747 106 L CB -1.147 40.663 42.059 -0.414 0.000 0.896 106 L HN 0.571 nan 8.230 nan 0.000 0.432 107 G N -0.325 108.444 108.800 -0.053 0.000 2.422 107 G HA2 -0.240 3.721 3.960 0.000 0.000 0.218 107 G HA3 -0.240 3.721 3.960 0.000 0.000 0.218 107 G C 1.382 176.286 174.900 0.007 0.000 1.146 107 G CA 0.559 45.649 45.100 -0.017 0.000 0.769 107 G HN 0.444 nan 8.290 nan 0.000 0.547 108 E N 0.354 120.558 120.200 0.007 0.000 2.338 108 E HA -0.018 4.332 4.350 0.000 0.000 0.197 108 E C 1.160 177.778 176.600 0.030 0.000 1.007 108 E CA 0.427 56.837 56.400 0.016 0.000 0.849 108 E CB 0.087 29.793 29.700 0.011 0.000 0.774 108 E HN 0.370 nan 8.360 nan 0.000 0.506 109 N N 0.367 119.092 118.700 0.043 0.000 2.200 109 N HA -0.010 4.730 4.740 0.000 0.000 0.224 109 N C 1.430 177.009 175.510 0.115 0.000 1.179 109 N CA 0.195 53.287 53.050 0.070 0.000 0.877 109 N CB 1.413 39.939 38.487 0.066 0.000 1.072 109 N HN 0.068 nan 8.380 nan 0.000 0.519 110 V N 0.934 120.913 119.914 0.109 0.000 2.759 110 V HA -0.176 3.944 4.120 0.000 0.000 0.256 110 V C 1.884 178.058 176.094 0.133 0.000 1.080 110 V CA 1.691 64.077 62.300 0.143 0.000 1.101 110 V CB -0.583 31.282 31.823 0.071 0.000 0.698 110 V HN 0.212 nan 8.190 nan 0.000 0.477 111 N N 2.410 121.166 118.700 0.093 0.000 2.443 111 N HA -0.155 4.585 4.740 0.000 0.000 0.184 111 N C 1.392 176.963 175.510 0.101 0.000 1.037 111 N CA 2.026 55.123 53.050 0.080 0.000 0.896 111 N CB -1.062 37.458 38.487 0.055 0.000 0.959 111 N HN 0.774 nan 8.380 nan 0.000 0.442 112 T N -5.244 109.387 114.554 0.129 0.000 3.132 112 T HA 0.112 4.463 4.350 0.000 0.000 0.274 112 T C -0.013 174.803 174.700 0.193 0.000 1.011 112 T CA -0.839 61.342 62.100 0.135 0.000 0.899 112 T CB -0.929 68.002 68.868 0.106 0.000 1.089 112 T HN 0.155 nan 8.240 nan 0.000 0.543 113 Y N 3.055 123.412 120.300 0.095 0.000 2.632 113 Y HA 0.334 4.885 4.550 0.001 0.000 0.329 113 Y C -0.211 175.795 175.900 0.176 0.000 1.174 113 Y CA -0.328 57.842 58.100 0.117 0.000 1.469 113 Y CB 0.341 38.798 38.460 -0.005 0.000 1.242 113 Y HN 0.150 nan 8.280 nan 0.000 0.540 114 D N 5.980 126.376 120.400 -0.005 0.000 2.471 114 D HA 0.178 4.819 4.640 0.000 0.000 0.245 114 D C 0.229 176.429 176.300 -0.166 0.000 1.116 114 D CA -0.475 53.508 54.000 -0.030 0.000 0.853 114 D CB 1.249 42.003 40.800 -0.076 0.000 1.123 114 D HN 0.699 nan 8.370 nan 0.000 0.540 115 K N 1.919 122.313 120.400 -0.010 0.000 2.281 115 K HA -0.097 4.224 4.320 0.000 0.000 0.203 115 K C 1.150 177.677 176.600 -0.122 0.000 1.046 115 K CA 0.610 56.915 56.287 0.031 0.000 0.938 115 K CB 0.200 32.774 32.500 0.123 0.000 0.737 115 K HN 0.375 nan 8.250 nan 0.000 0.458 116 N N 0.106 118.646 118.700 -0.266 0.000 2.520 116 N HA -0.131 4.609 4.740 0.000 0.000 0.185 116 N C 0.711 175.917 175.510 -0.507 0.000 1.068 116 N CA 1.033 53.872 53.050 -0.352 0.000 0.911 116 N CB 0.025 38.249 38.487 -0.439 0.000 0.961 116 N HN 0.282 nan 8.380 nan 0.000 0.446 117 Y N 1.173 121.166 120.300 -0.512 0.000 2.466 117 Y HA 0.202 4.752 4.550 -0.000 0.000 0.272 117 Y C 0.469 176.035 175.900 -0.557 0.000 1.169 117 Y CA -0.440 57.172 58.100 -0.813 0.000 1.285 117 Y CB -0.088 37.474 38.460 -1.496 0.000 1.078 117 Y HN -0.042 nan 8.280 nan 0.000 0.523 118 E N -0.102 119.981 120.200 -0.196 0.000 2.316 118 E HA 0.034 4.384 4.350 0.000 0.000 0.275 118 E C -0.636 175.983 176.600 0.032 0.000 1.029 118 E CA -0.125 56.199 56.400 -0.127 0.000 0.871 118 E CB 0.217 29.847 29.700 -0.116 0.000 1.022 118 E HN 0.293 nan 8.360 nan 0.000 0.418 119 Y N -0.019 120.350 120.300 0.116 0.000 4.668 119 Y HA -0.327 4.223 4.550 -0.000 0.000 0.234 119 Y C 0.678 176.671 175.900 0.155 0.000 1.056 119 Y CA 0.607 58.770 58.100 0.106 0.000 2.025 119 Y CB -2.679 35.821 38.460 0.067 0.000 1.613 119 Y HN 0.705 nan 8.280 nan 0.000 0.653 120 Y N 1.137 121.517 120.300 0.133 0.000 2.242 120 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 120 Y C 2.425 178.466 175.900 0.235 0.000 1.137 120 Y CA 1.673 59.854 58.100 0.136 0.000 1.181 120 Y CB -0.244 38.213 38.460 -0.006 0.000 0.989 120 Y HN 0.324 nan 8.280 nan 0.000 0.527 121 S N 0.248 116.078 115.700 0.217 0.000 2.383 121 S HA -0.208 4.262 4.470 0.000 0.000 0.229 121 S C 1.306 175.931 174.600 0.041 0.000 1.030 121 S CA 0.650 58.919 58.200 0.114 0.000 1.002 121 S CB -1.185 62.106 63.200 0.152 0.000 0.829 121 S HN 0.365 nan 8.310 nan 0.000 0.467 125 H N -0.610 118.264 119.070 -0.327 0.000 4.005 125 H HA 0.675 5.231 4.556 0.000 0.000 0.376 125 H C 0.238 175.446 175.328 -0.199 0.000 1.632 125 H CA -0.260 55.567 56.048 -0.370 0.000 1.103 125 H CB -0.030 29.179 29.762 -0.921 0.000 1.413 125 H HN 0.395 nan 8.280 nan 0.000 0.736 126 c N 0.808 119.441 118.600 0.055 0.000 4.454 126 c HA -0.131 4.439 4.570 0.000 0.000 0.301 126 c C 1.165 175.266 174.090 0.019 0.000 1.366 126 c CA 1.030 57.390 56.329 0.051 0.000 2.016 126 c CB -2.981 39.535 42.510 0.009 0.000 1.253 126 c HN 0.861 nan 8.230 nan 0.000 0.770 127 T N -1.081 113.489 114.554 0.027 0.000 3.054 127 T HA 0.094 4.444 4.350 0.000 0.000 0.255 127 T C 0.701 175.416 174.700 0.025 0.000 1.035 127 T CA 0.337 62.445 62.100 0.014 0.000 0.941 127 T CB 0.425 69.291 68.868 -0.004 0.000 1.026 127 T HN 0.720 nan 8.240 nan 0.000 0.533 128 E N 1.877 122.101 120.200 0.040 0.000 2.405 128 E HA 0.243 4.593 4.350 0.000 0.000 0.253 128 E C 0.301 176.917 176.600 0.026 0.000 1.257 128 E CA -0.493 55.929 56.400 0.035 0.000 0.960 128 E CB 0.495 30.222 29.700 0.044 0.000 1.077 128 E HN 0.269 nan 8.360 nan 0.000 0.512 129 E N 0.524 120.733 120.200 0.016 0.000 2.417 129 E HA 0.008 4.359 4.350 0.000 0.000 0.261 129 E C -0.765 175.838 176.600 0.004 0.000 1.000 129 E CA -0.139 56.266 56.400 0.008 0.000 0.919 129 E CB 0.463 30.162 29.700 -0.001 0.000 0.955 129 E HN 0.321 nan 8.360 nan 0.000 0.455 130 S N 3.853 119.562 115.700 0.014 0.000 2.585 130 S HA 0.049 4.519 4.470 0.000 0.000 0.273 130 S C -0.137 174.411 174.600 -0.087 0.000 1.339 130 S CA -0.772 57.441 58.200 0.021 0.000 1.028 130 S CB 0.820 64.063 63.200 0.072 0.000 0.906 130 S HN 0.495 nan 8.310 nan 0.000 0.528 131 E N 1.570 121.612 120.200 -0.263 0.000 2.418 131 E HA 0.177 4.527 4.350 0.000 0.000 0.261 131 E C -0.387 175.978 176.600 -0.392 0.000 1.070 131 E CA 0.102 56.098 56.400 -0.673 0.000 0.931 131 E CB 0.383 28.939 29.700 -1.906 0.000 0.954 131 E HN 0.385 nan 8.360 nan 0.000 0.439 132 Q N 0.287 119.994 119.800 -0.157 0.000 2.347 132 Q HA 0.299 4.639 4.340 0.000 0.000 0.271 132 Q C -0.861 175.347 176.000 0.347 0.000 1.064 132 Q CA -0.426 55.469 55.803 0.153 0.000 0.800 132 Q CB 1.747 30.523 28.738 0.064 0.000 1.304 132 Q HN 0.574 nan 8.270 nan 0.000 0.438 133 c N 0.000 118.801 118.600 0.335 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.413 56.329 0.140 0.000 1.963 133 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568