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 3lpy_1_B DATA FIRST_RESID 4 DATA SEQUENCE SKRVLYVGGL AEEVDDKVLH AAFIPFGDIT DIQIPLDYET EKHRGFAFVE DATA SEQUENCE FELAEDAAAA IDNMNESELF GRTIRVNLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.612 174.600 0.019 0.000 1.055 4 S CA 0.000 58.207 58.200 0.012 0.000 1.107 4 S CB 0.000 63.211 63.200 0.018 0.000 0.593 5 K N 0.051 120.468 120.400 0.028 0.000 2.972 5 K HA 0.384 4.702 4.320 -0.003 0.000 0.209 5 K C 0.404 177.035 176.600 0.051 0.000 1.128 5 K CA -0.202 56.105 56.287 0.033 0.000 1.024 5 K CB 0.605 33.116 32.500 0.019 0.000 0.754 5 K HN 0.412 nan 8.250 nan 0.000 0.454 6 R N 0.105 120.647 120.500 0.070 0.000 2.335 6 R HA 0.157 4.496 4.340 -0.003 0.000 0.210 6 R C 0.190 176.587 176.300 0.160 0.000 0.892 6 R CA 0.069 56.240 56.100 0.118 0.000 1.048 6 R CB 0.934 31.297 30.300 0.105 0.000 1.067 6 R HN -0.107 nan 8.270 nan 0.000 0.524 7 V N 2.142 122.126 119.914 0.115 0.000 2.427 7 V HA 0.273 4.391 4.120 -0.003 0.000 0.286 7 V C -0.565 175.629 176.094 0.166 0.000 1.034 7 V CA -0.772 61.603 62.300 0.124 0.000 0.893 7 V CB 1.710 33.573 31.823 0.068 0.000 0.982 7 V HN -0.013 nan 8.190 nan 0.000 0.452 8 L N 4.661 125.988 121.223 0.173 0.000 2.325 8 L HA 0.488 4.826 4.340 -0.003 0.000 0.278 8 L C -0.606 176.382 176.870 0.196 0.000 1.023 8 L CA -0.450 54.481 54.840 0.151 0.000 0.811 8 L CB 1.339 43.428 42.059 0.049 0.000 1.249 8 L HN 0.672 nan 8.230 nan 0.000 0.431 9 Y N 3.377 123.734 120.300 0.094 0.000 2.320 9 Y HA 0.662 5.213 4.550 0.001 0.000 0.334 9 Y C -0.864 174.971 175.900 -0.108 0.000 1.055 9 Y CA -0.718 57.369 58.100 -0.022 0.000 1.143 9 Y CB 1.196 39.679 38.460 0.037 0.000 1.193 9 Y HN 0.264 nan 8.280 nan 0.000 0.477 10 V N 6.815 126.151 119.914 -0.962 0.000 2.443 10 V HA 0.687 4.805 4.120 -0.003 0.000 0.293 10 V C 0.251 175.851 176.094 -0.822 0.000 1.021 10 V CA -0.354 61.545 62.300 -0.669 0.000 0.848 10 V CB 1.034 32.610 31.823 -0.411 0.000 0.998 10 V HN 1.045 nan 8.190 nan 0.000 0.424 11 G N 1.879 110.346 108.800 -0.554 0.000 2.568 11 G HA2 0.630 4.588 3.960 -0.003 0.000 0.313 11 G HA3 0.630 4.588 3.960 -0.003 0.000 0.313 11 G C 0.597 175.460 174.900 -0.061 0.000 1.227 11 G CA -0.326 44.627 45.100 -0.246 0.000 0.979 11 G HN 1.683 nan 8.290 nan 0.000 0.486 12 G N -1.324 107.480 108.800 0.007 0.000 2.149 12 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.235 12 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.235 12 G C 0.157 175.064 174.900 0.011 0.000 1.018 12 G CA 0.198 45.315 45.100 0.029 0.000 0.728 12 G HN 0.702 nan 8.290 nan 0.000 0.508 13 L N 0.566 121.772 121.223 -0.029 0.000 2.290 13 L HA 0.652 4.990 4.340 -0.003 0.000 0.284 13 L C 1.235 178.139 176.870 0.057 0.000 1.078 13 L CA -0.323 54.477 54.840 -0.065 0.000 0.815 13 L CB 1.176 43.071 42.059 -0.274 0.000 1.162 13 L HN 0.361 nan 8.230 nan 0.000 0.435 14 A N 2.462 125.305 122.820 0.038 0.000 2.466 14 A HA 0.014 4.332 4.320 -0.003 0.000 0.238 14 A C 1.276 178.933 177.584 0.122 0.000 1.074 14 A CA -0.095 51.998 52.037 0.093 0.000 0.774 14 A CB 0.218 19.312 19.000 0.157 0.000 1.015 14 A HN 0.949 nan 8.150 nan 0.000 0.498 15 E N 0.021 120.253 120.200 0.052 0.000 2.160 15 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 15 E C 0.752 177.306 176.600 -0.076 0.000 0.991 15 E CA 1.482 57.799 56.400 -0.138 0.000 0.810 15 E CB 0.087 29.700 29.700 -0.145 0.000 0.742 15 E HN 0.676 nan 8.360 nan 0.000 0.466 16 E N 0.136 120.347 120.200 0.018 0.000 2.489 16 E HA 0.035 4.383 4.350 -0.003 0.000 0.193 16 E C -0.339 176.173 176.600 -0.147 0.000 1.057 16 E CA 0.013 56.432 56.400 0.031 0.000 0.866 16 E CB 0.633 30.459 29.700 0.211 0.000 0.916 16 E HN 0.059 nan 8.360 nan 0.000 0.500 17 V N 3.615 123.351 119.914 -0.297 0.000 2.508 17 V HA 0.015 4.133 4.120 -0.003 0.000 0.281 17 V C 0.334 176.333 176.094 -0.160 0.000 1.041 17 V CA -0.055 61.947 62.300 -0.497 0.000 1.016 17 V CB 0.890 32.414 31.823 -0.499 0.000 0.984 17 V HN 0.191 nan 8.190 nan 0.000 0.478 18 D N 2.943 123.262 120.400 -0.135 0.000 2.758 18 D HA 0.217 4.855 4.640 -0.003 0.000 0.262 18 D C 0.898 177.166 176.300 -0.053 0.000 1.113 18 D CA -0.292 53.676 54.000 -0.052 0.000 1.114 18 D CB 0.350 41.144 40.800 -0.009 0.000 1.363 18 D HN 0.446 nan 8.370 nan 0.000 0.617 19 D N 0.033 120.416 120.400 -0.028 0.000 2.144 19 D HA -0.213 4.425 4.640 -0.003 0.000 0.199 19 D C 1.210 177.532 176.300 0.036 0.000 0.984 19 D CA 1.023 55.017 54.000 -0.010 0.000 0.834 19 D CB -0.031 40.761 40.800 -0.014 0.000 0.955 19 D HN 0.374 nan 8.370 nan 0.000 0.465 20 K N 0.552 120.969 120.400 0.029 0.000 2.057 20 K HA -0.038 4.280 4.320 -0.003 0.000 0.206 20 K C 2.492 179.150 176.600 0.097 0.000 1.050 20 K CA 0.762 57.083 56.287 0.056 0.000 0.935 20 K CB -0.022 32.500 32.500 0.038 0.000 0.715 20 K HN 0.013 nan 8.250 nan 0.000 0.439 21 V N 2.096 122.047 119.914 0.063 0.000 2.295 21 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 21 V C 2.257 178.410 176.094 0.098 0.000 1.049 21 V CA 1.617 63.960 62.300 0.071 0.000 1.024 21 V CB -0.418 31.370 31.823 -0.058 0.000 0.648 21 V HN 0.270 nan 8.190 nan 0.000 0.447 22 L N -0.682 120.592 121.223 0.084 0.000 2.046 22 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 22 L C 2.653 179.680 176.870 0.261 0.000 1.077 22 L CA 1.931 56.879 54.840 0.181 0.000 0.747 22 L CB -0.887 41.204 42.059 0.054 0.000 0.896 22 L HN 0.480 nan 8.230 nan 0.000 0.432 23 H N 0.416 119.546 119.070 0.099 0.000 2.353 23 H HA -0.143 4.411 4.556 -0.003 0.000 0.300 23 H C 2.108 177.505 175.328 0.115 0.000 1.090 23 H CA 1.651 57.754 56.048 0.091 0.000 1.327 23 H CB 0.325 30.106 29.762 0.032 0.000 1.383 23 H HN 0.319 nan 8.280 nan 0.000 0.508 24 A N 0.898 123.841 122.820 0.204 0.000 1.933 24 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 24 A C 2.644 180.252 177.584 0.039 0.000 1.175 24 A CA 1.668 53.780 52.037 0.126 0.000 0.628 24 A CB -0.857 18.218 19.000 0.125 0.000 0.814 24 A HN 0.552 nan 8.150 nan 0.000 0.444 25 A N -2.067 120.784 122.820 0.051 0.000 2.016 25 A HA 0.244 4.563 4.320 -0.003 0.000 0.217 25 A C 1.705 179.164 177.584 -0.208 0.000 1.162 25 A CA 1.106 53.092 52.037 -0.084 0.000 0.662 25 A CB -0.414 18.519 19.000 -0.111 0.000 0.812 25 A HN 0.467 nan 8.150 nan 0.000 0.450 26 F N -1.986 118.033 119.950 0.115 0.000 2.694 26 F HA 0.210 4.736 4.527 -0.001 0.000 0.292 26 F C 1.652 177.606 175.800 0.257 0.000 1.121 26 F CA -0.101 58.087 58.000 0.313 0.000 1.352 26 F CB 0.099 39.228 39.000 0.215 0.000 1.107 26 F HN 0.178 nan 8.300 nan 0.000 0.597 27 I N 2.000 122.590 120.570 0.033 0.000 2.423 27 I HA -0.135 4.034 4.170 -0.003 0.000 0.254 27 I C -0.990 175.126 176.117 -0.002 0.000 1.151 27 I CA 1.297 62.552 61.300 -0.075 0.000 1.421 27 I CB -1.159 36.645 38.000 -0.327 0.000 1.079 27 I HN -0.104 nan 8.210 nan 0.000 0.431 28 P HA -0.138 nan 4.420 nan 0.000 0.221 28 P C 1.196 178.242 177.300 -0.422 0.000 1.145 28 P CA 1.466 64.348 63.100 -0.364 0.000 0.795 28 P CB -0.167 31.171 31.700 -0.604 0.000 0.775 29 F N -1.348 118.665 119.950 0.105 0.000 2.789 29 F HA 0.382 4.908 4.527 -0.002 0.000 0.300 29 F C 1.580 177.408 175.800 0.046 0.000 1.132 29 F CA 0.675 58.691 58.000 0.027 0.000 1.404 29 F CB -0.301 38.648 39.000 -0.085 0.000 1.114 29 F HN -0.097 nan 8.300 nan 0.000 0.584 30 G N -0.647 108.337 108.800 0.307 0.000 2.351 30 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.353 30 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.353 30 G C -1.741 173.382 174.900 0.372 0.000 1.358 30 G CA -1.346 43.924 45.100 0.283 0.000 0.995 30 G HN -0.175 nan 8.290 nan 0.000 0.611 31 D N -0.024 120.528 120.400 0.254 0.000 2.488 31 D HA 0.249 4.887 4.640 -0.003 0.000 0.238 31 D C 0.466 176.859 176.300 0.155 0.000 1.138 31 D CA 0.832 54.940 54.000 0.181 0.000 0.873 31 D CB 1.069 41.948 40.800 0.132 0.000 1.183 31 D HN 0.394 nan 8.370 nan 0.000 0.458 32 I N 1.474 122.049 120.570 0.008 0.000 2.354 32 I HA 0.028 4.196 4.170 -0.003 0.000 0.292 32 I C 1.722 177.814 176.117 -0.043 0.000 0.989 32 I CA -0.376 60.820 61.300 -0.172 0.000 1.188 32 I CB 1.783 39.612 38.000 -0.285 0.000 1.342 32 I HN 0.369 nan 8.210 nan 0.000 0.457 33 T N 0.131 114.653 114.554 -0.052 0.000 3.035 33 T HA 0.112 4.460 4.350 -0.003 0.000 0.259 33 T C 0.303 174.990 174.700 -0.021 0.000 1.078 33 T CA 0.398 62.491 62.100 -0.012 0.000 1.132 33 T CB 0.168 69.038 68.868 0.004 0.000 0.900 33 T HN 0.562 nan 8.240 nan 0.000 0.480 34 D N -0.897 119.472 120.400 -0.051 0.000 2.728 34 D HA 0.466 5.104 4.640 -0.003 0.000 0.249 34 D C -1.968 174.296 176.300 -0.061 0.000 1.225 34 D CA -0.687 53.290 54.000 -0.037 0.000 0.748 34 D CB 1.450 42.236 40.800 -0.023 0.000 1.326 34 D HN 0.231 nan 8.370 nan 0.000 0.426 35 I N 1.989 122.536 120.570 -0.038 0.000 2.499 35 I HA 0.311 4.479 4.170 -0.003 0.000 0.288 35 I C -0.622 175.484 176.117 -0.017 0.000 1.048 35 I CA -0.594 60.676 61.300 -0.050 0.000 1.062 35 I CB 1.956 39.924 38.000 -0.052 0.000 1.238 35 I HN 0.151 nan 8.210 nan 0.000 0.426 36 Q N 7.012 126.825 119.800 0.023 0.000 2.333 36 Q HA 0.673 5.011 4.340 -0.003 0.000 0.267 36 Q C -1.050 174.957 176.000 0.011 0.000 1.012 36 Q CA -0.665 55.173 55.803 0.058 0.000 0.824 36 Q CB 3.156 31.980 28.738 0.143 0.000 1.290 36 Q HN 0.556 nan 8.270 nan 0.000 0.449 37 I N 3.040 123.581 120.570 -0.049 0.000 2.495 37 I HA 0.307 4.475 4.170 -0.003 0.000 0.277 37 I C -2.374 173.660 176.117 -0.138 0.000 1.045 37 I CA -2.176 59.022 61.300 -0.170 0.000 1.135 37 I CB 1.390 39.290 38.000 -0.166 0.000 1.241 37 I HN 0.278 nan 8.210 nan 0.000 0.469 38 P HA 0.201 nan 4.420 nan 0.000 0.264 38 P C -0.677 176.564 177.300 -0.100 0.000 1.193 38 P CA 0.219 63.264 63.100 -0.092 0.000 0.763 38 P CB 0.587 32.242 31.700 -0.076 0.000 0.810 39 L N 2.030 123.264 121.223 0.018 0.000 2.334 39 L HA 0.412 4.750 4.340 -0.003 0.000 0.270 39 L C 0.665 177.546 176.870 0.018 0.000 1.018 39 L CA -0.909 53.940 54.840 0.015 0.000 0.811 39 L CB 1.163 43.243 42.059 0.035 0.000 1.271 39 L HN 0.324 nan 8.230 nan 0.000 0.443 40 D N 0.594 120.948 120.400 -0.076 0.000 2.317 40 D HA 0.019 4.657 4.640 -0.003 0.000 0.252 40 D C 0.466 176.695 176.300 -0.117 0.000 1.174 40 D CA -0.226 53.629 54.000 -0.243 0.000 0.866 40 D CB 0.993 41.674 40.800 -0.197 0.000 1.127 40 D HN 0.340 nan 8.370 nan 0.000 0.467 41 Y N 2.591 122.900 120.300 0.014 0.000 2.516 41 Y HA -0.151 4.395 4.550 -0.007 0.000 0.284 41 Y C 1.853 177.755 175.900 0.004 0.000 1.166 41 Y CA 0.455 58.561 58.100 0.010 0.000 1.350 41 Y CB -0.368 38.101 38.460 0.015 0.000 0.967 41 Y HN 0.405 nan 8.280 nan 0.000 0.568 42 E N -0.912 119.307 120.200 0.031 0.000 2.110 42 E HA -0.046 4.302 4.350 -0.003 0.000 0.194 42 E C 2.245 178.842 176.600 -0.006 0.000 0.944 42 E CA 1.220 57.631 56.400 0.018 0.000 0.899 42 E CB -1.027 28.667 29.700 -0.009 0.000 0.907 42 E HN 0.257 nan 8.360 nan 0.000 0.473 43 T N 0.565 115.097 114.554 -0.038 0.000 2.977 43 T HA -0.138 4.210 4.350 -0.003 0.000 0.271 43 T C 0.190 174.868 174.700 -0.038 0.000 1.105 43 T CA 1.246 63.321 62.100 -0.043 0.000 1.116 43 T CB -0.131 68.698 68.868 -0.066 0.000 0.878 43 T HN 0.258 nan 8.240 nan 0.000 0.509 44 E N 0.029 120.214 120.200 -0.025 0.000 2.971 44 E HA -0.158 4.190 4.350 -0.003 0.000 0.278 44 E C -0.280 176.297 176.600 -0.039 0.000 1.009 44 E CA 0.621 57.014 56.400 -0.010 0.000 0.862 44 E CB -1.160 28.540 29.700 -0.001 0.000 1.436 44 E HN 0.601 nan 8.360 nan 0.000 0.434 45 K N 0.273 120.627 120.400 -0.077 0.000 2.221 45 K HA 0.397 4.715 4.320 -0.003 0.000 0.243 45 K C 0.056 176.571 176.600 -0.143 0.000 0.968 45 K CA -0.818 55.383 56.287 -0.144 0.000 0.846 45 K CB 1.045 33.426 32.500 -0.199 0.000 1.141 45 K HN 0.133 nan 8.250 nan 0.000 0.434 46 H N -0.493 118.510 119.070 -0.112 0.000 2.703 46 H HA 0.155 4.709 4.556 -0.004 0.000 0.377 46 H C -0.009 175.225 175.328 -0.156 0.000 1.392 46 H CA -0.232 55.711 56.048 -0.175 0.000 1.458 46 H CB 0.602 30.225 29.762 -0.232 0.000 1.529 46 H HN 0.438 nan 8.280 nan 0.000 0.619 47 R N 0.452 120.995 120.500 0.071 0.000 2.515 47 R HA 0.233 4.571 4.340 -0.003 0.000 0.294 47 R C 0.465 176.921 176.300 0.260 0.000 1.021 47 R CA 0.306 56.484 56.100 0.131 0.000 1.081 47 R CB 0.370 30.780 30.300 0.184 0.000 1.263 47 R HN 1.060 nan 8.270 nan 0.000 0.557 48 G N 1.367 110.372 108.800 0.341 0.000 2.176 48 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.232 48 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.232 48 G C -0.068 174.846 174.900 0.024 0.000 0.986 48 G CA 0.232 45.437 45.100 0.176 0.000 0.643 48 G HN 0.418 nan 8.290 nan 0.000 0.522 49 F N -1.513 118.274 119.950 -0.272 0.000 2.664 49 F HA 0.941 5.468 4.527 -0.000 0.000 0.317 49 F C -0.200 175.281 175.800 -0.532 0.000 1.108 49 F CA -0.931 56.800 58.000 -0.450 0.000 0.957 49 F CB 1.115 39.876 39.000 -0.398 0.000 1.365 49 F HN 1.008 nan 8.300 nan 0.000 0.475 50 A N 0.533 122.993 122.820 -0.600 0.000 2.564 50 A HA 0.799 5.117 4.320 -0.003 0.000 0.291 50 A C -2.442 174.704 177.584 -0.729 0.000 1.102 50 A CA -0.775 50.892 52.037 -0.617 0.000 0.660 50 A CB 1.059 19.785 19.000 -0.457 0.000 1.283 50 A HN 0.712 nan 8.150 nan 0.000 0.430 51 F N -0.009 119.862 119.950 -0.132 0.000 2.507 51 F HA 0.606 5.130 4.527 -0.005 0.000 0.325 51 F C -0.127 175.560 175.800 -0.189 0.000 1.116 51 F CA -0.672 57.266 58.000 -0.102 0.000 0.930 51 F CB 2.448 41.446 39.000 -0.004 0.000 1.146 51 F HN 0.282 nan 8.300 nan 0.000 0.447 52 V N 2.555 122.413 119.914 -0.093 0.000 2.409 52 V HA 0.344 4.462 4.120 -0.003 0.000 0.291 52 V C -0.491 175.494 176.094 -0.181 0.000 1.020 52 V CA -0.856 61.282 62.300 -0.270 0.000 0.848 52 V CB 1.607 33.064 31.823 -0.609 0.000 0.990 52 V HN 0.761 nan 8.190 nan 0.000 0.430 53 E N 4.381 124.472 120.200 -0.182 0.000 2.133 53 E HA 0.519 4.867 4.350 -0.003 0.000 0.274 53 E C -1.454 175.039 176.600 -0.179 0.000 0.930 53 E CA -0.513 55.835 56.400 -0.086 0.000 0.770 53 E CB 0.975 30.657 29.700 -0.030 0.000 1.104 53 E HN 0.476 nan 8.360 nan 0.000 0.403 54 F N 2.420 122.382 119.950 0.019 0.000 2.399 54 F HA 0.167 4.692 4.527 -0.004 0.000 0.328 54 F C 1.695 177.516 175.800 0.035 0.000 1.084 54 F CA -0.347 57.675 58.000 0.038 0.000 1.053 54 F CB 1.427 40.457 39.000 0.049 0.000 1.209 54 F HN 0.638 nan 8.300 nan 0.000 0.502 55 E N 1.630 121.976 120.200 0.242 0.000 2.106 55 E HA -0.061 4.287 4.350 -0.003 0.000 0.192 55 E C -0.292 176.391 176.600 0.138 0.000 0.984 55 E CA 0.916 57.404 56.400 0.147 0.000 0.806 55 E CB 0.214 29.987 29.700 0.122 0.000 0.750 55 E HN 0.454 nan 8.360 nan 0.000 0.458 56 L N 0.048 121.370 121.223 0.165 0.000 2.341 56 L HA 0.372 4.710 4.340 -0.003 0.000 0.278 56 L C 0.946 177.856 176.870 0.065 0.000 1.005 56 L CA -0.416 54.481 54.840 0.095 0.000 0.818 56 L CB 1.796 43.896 42.059 0.068 0.000 1.259 56 L HN -0.031 nan 8.230 nan 0.000 0.418 57 A N 2.458 125.302 122.820 0.041 0.000 1.908 57 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 57 A C 2.019 179.582 177.584 -0.036 0.000 1.181 57 A CA 1.762 53.807 52.037 0.014 0.000 0.627 57 A CB -0.375 18.634 19.000 0.015 0.000 0.818 57 A HN 0.901 nan 8.150 nan 0.000 0.445 58 E N 0.090 120.271 120.200 -0.032 0.000 2.153 58 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 58 E C 0.746 177.283 176.600 -0.106 0.000 0.988 58 E CA 1.444 57.814 56.400 -0.051 0.000 0.811 58 E CB -0.562 29.124 29.700 -0.023 0.000 0.746 58 E HN 0.561 nan 8.360 nan 0.000 0.466 59 D N 1.633 121.946 120.400 -0.146 0.000 2.123 59 D HA 0.006 4.644 4.640 -0.003 0.000 0.200 59 D C 2.028 177.938 176.300 -0.649 0.000 0.976 59 D CA 1.701 55.525 54.000 -0.293 0.000 0.831 59 D CB -0.292 40.369 40.800 -0.232 0.000 0.974 59 D HN 0.313 nan 8.370 nan 0.000 0.469 60 A N 1.270 123.723 122.820 -0.610 0.000 1.902 60 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 60 A C 2.324 179.721 177.584 -0.311 0.000 1.181 60 A CA 2.258 53.978 52.037 -0.529 0.000 0.623 60 A CB -0.728 18.233 19.000 -0.065 0.000 0.818 60 A HN 0.231 nan 8.150 nan 0.000 0.443 61 A N -0.128 122.570 122.820 -0.204 0.000 1.908 61 A HA 0.120 4.438 4.320 -0.003 0.000 0.218 61 A C 2.512 179.987 177.584 -0.181 0.000 1.181 61 A CA 2.233 54.187 52.037 -0.139 0.000 0.627 61 A CB -1.038 17.911 19.000 -0.086 0.000 0.818 61 A HN 1.100 nan 8.150 nan 0.000 0.445 62 A N -0.275 122.417 122.820 -0.214 0.000 1.933 62 A HA 0.185 4.503 4.320 -0.003 0.000 0.218 62 A C 2.492 179.780 177.584 -0.492 0.000 1.175 62 A CA 2.011 53.930 52.037 -0.197 0.000 0.628 62 A CB -0.960 18.016 19.000 -0.039 0.000 0.814 62 A HN 1.044 nan 8.150 nan 0.000 0.444 63 A N 0.117 122.463 122.820 -0.789 0.000 1.877 63 A HA -0.092 4.226 4.320 -0.003 0.000 0.216 63 A C 2.123 179.383 177.584 -0.541 0.000 1.186 63 A CA 1.504 52.800 52.037 -1.234 0.000 0.620 63 A CB -0.619 18.009 19.000 -0.620 0.000 0.822 63 A HN 0.494 nan 8.150 nan 0.000 0.443 64 I N 0.789 121.201 120.570 -0.263 0.000 2.099 64 I HA -0.335 3.833 4.170 -0.003 0.000 0.239 64 I C 2.356 178.409 176.117 -0.106 0.000 1.066 64 I CA 2.180 63.417 61.300 -0.106 0.000 1.324 64 I CB -0.741 37.224 38.000 -0.058 0.000 1.037 64 I HN 0.630 nan 8.210 nan 0.000 0.401 65 D N 0.200 120.530 120.400 -0.117 0.000 2.221 65 D HA -0.261 4.378 4.640 -0.003 0.000 0.204 65 D C 1.819 178.080 176.300 -0.065 0.000 0.982 65 D CA 1.322 55.279 54.000 -0.071 0.000 0.857 65 D CB -0.403 40.364 40.800 -0.056 0.000 0.934 65 D HN 0.341 nan 8.370 nan 0.000 0.475 66 N N -0.434 118.193 118.700 -0.121 0.000 2.349 66 N HA -0.053 4.685 4.740 -0.003 0.000 0.180 66 N C 1.514 176.998 175.510 -0.042 0.000 1.024 66 N CA 0.688 53.708 53.050 -0.050 0.000 0.869 66 N CB 0.050 38.559 38.487 0.036 0.000 1.022 66 N HN 0.116 nan 8.380 nan 0.000 0.433 67 M N 0.730 120.260 119.600 -0.117 0.000 2.388 67 M HA 0.050 4.529 4.480 -0.003 0.000 0.265 67 M C 0.437 176.744 176.300 0.012 0.000 1.088 67 M CA 0.110 55.376 55.300 -0.058 0.000 1.134 67 M CB -1.670 30.868 32.600 -0.103 0.000 1.384 67 M HN 0.038 nan 8.290 nan 0.000 0.447 68 N N 2.584 121.293 118.700 0.015 0.000 2.412 68 N HA -0.107 4.631 4.740 -0.003 0.000 0.258 68 N C 0.266 175.793 175.510 0.029 0.000 1.236 68 N CA 0.826 53.898 53.050 0.036 0.000 0.882 68 N CB 0.331 38.835 38.487 0.028 0.000 1.066 68 N HN 0.106 nan 8.380 nan 0.000 0.465 69 E N -0.633 119.590 120.200 0.038 0.000 3.070 69 E HA -0.209 4.139 4.350 -0.003 0.000 0.285 69 E C -0.587 176.031 176.600 0.029 0.000 0.972 69 E CA 0.963 57.382 56.400 0.033 0.000 0.915 69 E CB -2.069 27.646 29.700 0.025 0.000 1.466 69 E HN 0.707 nan 8.360 nan 0.000 0.432 70 S N -0.652 115.066 115.700 0.030 0.000 2.738 70 S HA 0.573 5.042 4.470 -0.003 0.000 0.284 70 S C 0.263 174.884 174.600 0.034 0.000 1.146 70 S CA -0.857 57.358 58.200 0.025 0.000 0.997 70 S CB 2.337 65.545 63.200 0.013 0.000 1.081 70 S HN 0.008 nan 8.310 nan 0.000 0.553 71 E N -0.076 120.145 120.200 0.034 0.000 2.214 71 E HA 0.665 5.013 4.350 -0.003 0.000 0.274 71 E C -1.248 175.393 176.600 0.069 0.000 0.977 71 E CA -0.620 55.809 56.400 0.050 0.000 0.827 71 E CB 1.726 31.452 29.700 0.042 0.000 1.130 71 E HN 0.534 nan 8.360 nan 0.000 0.394 72 L N 2.941 124.229 121.223 0.109 0.000 2.639 72 L HA 0.279 4.617 4.340 -0.003 0.000 0.264 72 L C -0.944 176.115 176.870 0.316 0.000 0.948 72 L CA -0.268 54.683 54.840 0.184 0.000 0.912 72 L CB 0.692 42.826 42.059 0.126 0.000 1.294 72 L HN 0.504 nan 8.230 nan 0.000 0.412 73 F N 4.614 124.575 119.950 0.018 0.000 3.093 73 F HA -0.091 4.435 4.527 -0.002 0.000 0.287 73 F C 1.531 177.343 175.800 0.019 0.000 0.882 73 F CA 1.836 59.849 58.000 0.021 0.000 1.063 73 F CB -1.495 37.523 39.000 0.030 0.000 1.097 73 F HN 0.971 nan 8.300 nan 0.000 0.604 74 G N -0.599 108.277 108.800 0.127 0.000 2.162 74 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.260 74 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.260 74 G C 0.336 175.286 174.900 0.084 0.000 0.976 74 G CA 0.277 45.423 45.100 0.076 0.000 0.655 74 G HN 0.448 nan 8.290 nan 0.000 0.533 75 R N 0.229 120.795 120.500 0.109 0.000 2.664 75 R HA 0.610 4.948 4.340 -0.003 0.000 0.286 75 R C -0.300 176.042 176.300 0.069 0.000 0.967 75 R CA -0.601 55.549 56.100 0.085 0.000 0.933 75 R CB 0.683 31.038 30.300 0.091 0.000 1.146 75 R HN 0.105 nan 8.270 nan 0.000 0.468 76 T N 3.890 118.477 114.554 0.055 0.000 2.761 76 T HA 0.350 4.699 4.350 -0.003 0.000 0.296 76 T C 0.857 175.587 174.700 0.049 0.000 0.934 76 T CA -0.386 61.743 62.100 0.048 0.000 1.091 76 T CB 0.040 68.932 68.868 0.040 0.000 0.896 76 T HN 0.500 nan 8.240 nan 0.000 0.515 77 I N 0.946 121.546 120.570 0.050 0.000 2.676 77 I HA 0.730 4.898 4.170 -0.003 0.000 0.309 77 I C -0.195 175.956 176.117 0.056 0.000 0.990 77 I CA -1.298 60.031 61.300 0.048 0.000 1.168 77 I CB 1.418 39.452 38.000 0.058 0.000 1.343 77 I HN 0.338 nan 8.210 nan 0.000 0.482 78 R N 3.620 124.155 120.500 0.057 0.000 2.480 78 R HA 0.713 5.051 4.340 -0.003 0.000 0.306 78 R C -1.511 174.845 176.300 0.093 0.000 0.958 78 R CA -0.791 55.361 56.100 0.087 0.000 0.861 78 R CB 2.449 32.824 30.300 0.124 0.000 1.171 78 R HN 0.555 nan 8.270 nan 0.000 0.445 79 V N 4.000 123.978 119.914 0.107 0.000 2.444 79 V HA 0.482 4.600 4.120 -0.003 0.000 0.294 79 V C -0.537 175.631 176.094 0.122 0.000 1.022 79 V CA -0.925 61.443 62.300 0.113 0.000 0.850 79 V CB 1.571 33.477 31.823 0.139 0.000 0.992 79 V HN 0.812 nan 8.190 nan 0.000 0.426 80 N N 3.372 122.175 118.700 0.172 0.000 2.647 80 N HA 0.565 5.303 4.740 -0.003 0.000 0.266 80 N C -1.117 174.480 175.510 0.146 0.000 1.373 80 N CA -0.774 52.357 53.050 0.135 0.000 0.807 80 N CB 2.278 40.838 38.487 0.122 0.000 1.513 80 N HN 0.386 nan 8.380 nan 0.000 0.505 81 L N 1.377 122.659 121.223 0.097 0.000 2.410 81 L HA 0.300 4.638 4.340 -0.003 0.000 0.273 81 L C 1.212 178.162 176.870 0.133 0.000 1.152 81 L CA -0.238 54.662 54.840 0.099 0.000 0.855 81 L CB 0.416 42.508 42.059 0.055 0.000 1.129 81 L HN 0.648 nan 8.230 nan 0.000 0.463 82 A N 0.000 122.932 122.820 0.187 0.000 2.254 82 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 82 A CA 0.000 52.183 52.037 0.243 0.000 0.836 82 A CB 0.000 19.207 19.000 0.345 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486