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 3bpq_1_B DATA FIRST_RESID 3 DATA SEQUENCE VLFAKTFVKD LKHVPGHIRK RIKLIIEECQ NSNSLNXLKL DIKKIKGYHN DATA SEQUENCE YYRIRVGNYS IGIEVNGDTI IFRRVLHRKS IYDYFP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.929 176.094 -0.274 0.000 1.182 3 V CA 0.000 62.182 62.300 -0.197 0.000 1.235 3 V CB 0.000 31.627 31.823 -0.326 0.000 1.184 4 L N 2.147 123.152 121.223 -0.364 0.000 2.303 4 L HA 0.832 5.170 4.340 -0.003 0.000 0.266 4 L C -1.316 175.200 176.870 -0.590 0.000 1.011 4 L CA -0.557 54.104 54.840 -0.299 0.000 0.818 4 L CB 2.321 44.319 42.059 -0.101 0.000 1.326 4 L HN 0.684 nan 8.230 nan 0.000 0.435 5 F N 0.504 120.419 119.950 -0.059 0.000 2.536 5 F HA 0.561 5.086 4.527 -0.003 0.000 0.322 5 F C 0.417 176.214 175.800 -0.006 0.000 1.144 5 F CA -0.710 57.228 58.000 -0.104 0.000 0.924 5 F CB 1.687 40.599 39.000 -0.147 0.000 1.181 5 F HN 0.403 nan 8.300 nan 0.000 0.438 6 A N 3.523 126.442 122.820 0.166 0.000 2.498 6 A HA 0.176 4.494 4.320 -0.003 0.000 0.239 6 A C 1.725 179.435 177.584 0.210 0.000 1.068 6 A CA -0.299 51.833 52.037 0.158 0.000 0.766 6 A CB 0.486 19.564 19.000 0.130 0.000 1.003 6 A HN 0.837 nan 8.150 nan 0.000 0.497 7 K N 1.162 121.651 120.400 0.148 0.000 2.089 7 K HA -0.159 4.159 4.320 -0.003 0.000 0.210 7 K C 1.981 178.668 176.600 0.145 0.000 1.048 7 K CA 2.473 58.837 56.287 0.129 0.000 0.926 7 K CB -0.664 31.890 32.500 0.089 0.000 0.714 7 K HN 0.851 nan 8.250 nan 0.000 0.448 8 T N 0.923 115.565 114.554 0.146 0.000 2.720 8 T HA -0.167 4.181 4.350 -0.003 0.000 0.268 8 T C 1.572 176.370 174.700 0.163 0.000 1.037 8 T CA 1.331 63.511 62.100 0.134 0.000 1.144 8 T CB -0.436 68.501 68.868 0.113 0.000 0.864 8 T HN 0.237 nan 8.240 nan 0.000 0.444 9 F N 1.788 121.789 119.950 0.085 0.000 2.111 9 F HA -0.240 4.285 4.527 -0.003 0.000 0.300 9 F C 2.230 178.064 175.800 0.055 0.000 1.088 9 F CA 1.128 59.192 58.000 0.107 0.000 1.243 9 F CB -0.514 38.609 39.000 0.205 0.000 0.996 9 F HN -0.045 nan 8.300 nan 0.000 0.483 10 V N 0.021 120.041 119.914 0.175 0.000 2.343 10 V HA -0.325 3.793 4.120 -0.003 0.000 0.247 10 V C 2.443 178.504 176.094 -0.056 0.000 1.051 10 V CA 2.260 64.578 62.300 0.029 0.000 1.036 10 V CB -0.754 31.091 31.823 0.036 0.000 0.654 10 V HN 0.284 nan 8.190 nan 0.000 0.451 11 K N -0.125 120.265 120.400 -0.017 0.000 2.057 11 K HA -0.239 4.079 4.320 -0.003 0.000 0.207 11 K C 1.879 178.444 176.600 -0.058 0.000 1.049 11 K CA 1.952 58.220 56.287 -0.033 0.000 0.931 11 K CB -0.230 32.291 32.500 0.035 0.000 0.714 11 K HN 0.428 nan 8.250 nan 0.000 0.440 12 D N 0.629 121.000 120.400 -0.049 0.000 2.178 12 D HA -0.149 4.489 4.640 -0.003 0.000 0.201 12 D C 1.686 177.901 176.300 -0.143 0.000 0.980 12 D CA 0.661 54.632 54.000 -0.048 0.000 0.842 12 D CB -0.007 40.700 40.800 -0.155 0.000 0.948 12 D HN 0.095 nan 8.370 nan 0.000 0.472 13 L N 0.816 121.872 121.223 -0.277 0.000 2.217 13 L HA -0.018 4.320 4.340 -0.003 0.000 0.211 13 L C 1.805 178.550 176.870 -0.208 0.000 1.107 13 L CA 1.384 56.050 54.840 -0.290 0.000 0.783 13 L CB -0.156 41.720 42.059 -0.305 0.000 0.919 13 L HN -0.136 nan 8.230 nan 0.000 0.442 14 K N -1.372 118.889 120.400 -0.232 0.000 2.360 14 K HA -0.134 4.184 4.320 -0.003 0.000 0.201 14 K C 1.382 177.800 176.600 -0.303 0.000 1.046 14 K CA 0.785 56.906 56.287 -0.277 0.000 0.945 14 K CB -0.094 32.204 32.500 -0.336 0.000 0.750 14 K HN 0.488 nan 8.250 nan 0.000 0.464 15 H N -0.760 118.284 119.070 -0.044 0.000 2.595 15 H HA 0.103 4.657 4.556 -0.003 0.000 0.265 15 H C 0.285 175.611 175.328 -0.003 0.000 0.953 15 H CA 0.052 56.102 56.048 0.004 0.000 1.197 15 H CB 0.343 30.137 29.762 0.055 0.000 1.438 15 H HN -0.156 nan 8.280 nan 0.000 0.531 16 V N 5.483 125.379 119.914 -0.031 0.000 2.614 16 V HA 0.086 4.204 4.120 -0.003 0.000 0.291 16 V C -1.658 174.287 176.094 -0.247 0.000 1.049 16 V CA -1.202 60.927 62.300 -0.286 0.000 1.038 16 V CB 1.397 32.953 31.823 -0.444 0.000 0.980 16 V HN 0.146 nan 8.190 nan 0.000 0.481 17 P HA 0.170 nan 4.420 nan 0.000 0.274 17 P C 1.064 178.216 177.300 -0.247 0.000 1.237 17 P CA -0.079 62.912 63.100 -0.182 0.000 0.793 17 P CB 0.978 32.622 31.700 -0.092 0.000 0.977 18 G N 1.682 110.427 108.800 -0.091 0.000 2.556 18 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.220 18 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.220 18 G C 1.466 176.327 174.900 -0.064 0.000 1.156 18 G CA 1.214 46.281 45.100 -0.055 0.000 0.766 18 G HN 0.814 nan 8.290 nan 0.000 0.583 19 H N -0.064 118.983 119.070 -0.038 0.000 2.423 19 H HA 0.062 4.616 4.556 -0.003 0.000 0.297 19 H C 2.336 177.640 175.328 -0.039 0.000 1.075 19 H CA 1.074 57.107 56.048 -0.025 0.000 1.342 19 H CB -0.326 29.434 29.762 -0.003 0.000 1.395 19 H HN 0.303 nan 8.280 nan 0.000 0.530 20 I N 1.560 121.774 120.570 -0.593 0.000 2.406 20 I HA -0.091 4.078 4.170 -0.003 0.000 0.249 20 I C 2.681 178.653 176.117 -0.242 0.000 1.122 20 I CA 0.550 61.609 61.300 -0.401 0.000 1.431 20 I CB -0.777 36.852 38.000 -0.619 0.000 1.087 20 I HN 0.158 nan 8.210 nan 0.000 0.424 21 R N 1.001 121.354 120.500 -0.245 0.000 2.096 21 R HA -0.154 4.184 4.340 -0.003 0.000 0.235 21 R C 2.240 178.490 176.300 -0.083 0.000 1.127 21 R CA 1.177 57.184 56.100 -0.154 0.000 0.968 21 R CB -0.152 30.058 30.300 -0.151 0.000 0.861 21 R HN 0.379 nan 8.270 nan 0.000 0.440 22 K N 0.180 120.542 120.400 -0.063 0.000 2.057 22 K HA -0.149 4.169 4.320 -0.003 0.000 0.207 22 K C 2.161 178.756 176.600 -0.009 0.000 1.049 22 K CA 1.365 57.637 56.287 -0.025 0.000 0.931 22 K CB -0.094 32.405 32.500 -0.000 0.000 0.714 22 K HN 0.149 nan 8.250 nan 0.000 0.440 23 R N 0.591 121.086 120.500 -0.008 0.000 2.092 23 R HA -0.022 4.316 4.340 -0.003 0.000 0.231 23 R C 2.333 178.652 176.300 0.031 0.000 1.119 23 R CA 1.063 57.173 56.100 0.017 0.000 0.970 23 R CB -0.280 30.035 30.300 0.025 0.000 0.864 23 R HN 0.175 nan 8.270 nan 0.000 0.440 24 I N 0.927 121.511 120.570 0.023 0.000 2.226 24 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 24 I C 2.572 178.718 176.117 0.047 0.000 1.100 24 I CA 1.261 62.606 61.300 0.074 0.000 1.374 24 I CB -0.252 37.801 38.000 0.088 0.000 1.057 24 I HN 0.132 nan 8.210 nan 0.000 0.413 25 K N 1.022 121.426 120.400 0.006 0.000 2.063 25 K HA -0.221 4.097 4.320 -0.003 0.000 0.208 25 K C 2.151 178.751 176.600 0.001 0.000 1.048 25 K CA 1.575 57.853 56.287 -0.014 0.000 0.928 25 K CB -0.062 32.421 32.500 -0.028 0.000 0.713 25 K HN 0.085 nan 8.250 nan 0.000 0.442 26 L N 1.238 122.469 121.223 0.013 0.000 2.083 26 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 26 L C 2.098 178.989 176.870 0.035 0.000 1.083 26 L CA 1.464 56.317 54.840 0.020 0.000 0.752 26 L CB -0.336 41.736 42.059 0.022 0.000 0.899 26 L HN 0.249 nan 8.230 nan 0.000 0.433 27 I N -1.234 119.372 120.570 0.059 0.000 2.202 27 I HA -0.310 3.858 4.170 -0.003 0.000 0.242 27 I C 2.323 178.499 176.117 0.099 0.000 1.091 27 I CA 1.273 62.633 61.300 0.100 0.000 1.368 27 I CB -0.245 37.853 38.000 0.164 0.000 1.058 27 I HN 0.141 nan 8.210 nan 0.000 0.410 28 I N 0.422 121.013 120.570 0.036 0.000 2.163 28 I HA -0.282 3.886 4.170 -0.003 0.000 0.243 28 I C 2.524 178.643 176.117 0.002 0.000 1.085 28 I CA 1.320 62.594 61.300 -0.043 0.000 1.347 28 I CB -0.370 37.570 38.000 -0.100 0.000 1.044 28 I HN 0.169 nan 8.210 nan 0.000 0.408 29 E N 0.541 120.743 120.200 0.004 0.000 2.130 29 E HA -0.238 4.110 4.350 -0.003 0.000 0.196 29 E C 2.068 178.675 176.600 0.012 0.000 0.998 29 E CA 1.148 57.551 56.400 0.005 0.000 0.806 29 E CB -0.140 29.561 29.700 0.001 0.000 0.738 29 E HN 0.283 nan 8.360 nan 0.000 0.459 30 E N -0.545 119.667 120.200 0.021 0.000 2.051 30 E HA -0.087 4.261 4.350 -0.003 0.000 0.189 30 E C 2.218 178.829 176.600 0.018 0.000 0.979 30 E CA 1.126 57.538 56.400 0.019 0.000 0.803 30 E CB -0.452 29.261 29.700 0.022 0.000 0.761 30 E HN 0.453 nan 8.360 nan 0.000 0.451 31 C N 0.585 119.905 119.300 0.033 0.000 2.491 31 C HA 0.117 4.575 4.460 -0.003 0.000 0.277 31 C C 2.542 177.542 174.990 0.016 0.000 1.455 31 C CA 0.502 59.536 59.018 0.027 0.000 1.758 31 C CB -0.946 26.826 27.740 0.054 0.000 1.745 31 C HN 0.370 nan 8.230 nan 0.000 0.558 32 Q N 2.763 122.572 119.800 0.014 0.000 2.084 32 Q HA -0.229 4.109 4.340 -0.003 0.000 0.202 32 Q C 2.037 178.038 176.000 0.001 0.000 0.978 32 Q CA 2.537 58.344 55.803 0.006 0.000 0.844 32 Q CB -0.317 28.426 28.738 0.009 0.000 0.898 32 Q HN 0.956 nan 8.270 nan 0.000 0.426 33 N N -1.470 117.231 118.700 0.001 0.000 2.405 33 N HA -0.067 4.671 4.740 -0.003 0.000 0.175 33 N C 1.535 177.043 175.510 -0.005 0.000 1.051 33 N CA 0.832 53.881 53.050 -0.002 0.000 0.899 33 N CB 0.068 38.555 38.487 -0.001 0.000 1.000 33 N HN 0.203 nan 8.380 nan 0.000 0.451 34 S N -0.478 115.218 115.700 -0.006 0.000 2.483 34 S HA 0.053 4.521 4.470 -0.003 0.000 0.221 34 S C 0.821 175.410 174.600 -0.018 0.000 1.030 34 S CA 0.127 58.320 58.200 -0.011 0.000 0.925 34 S CB -0.465 62.728 63.200 -0.012 0.000 0.795 34 S HN 0.357 nan 8.310 nan 0.000 0.511 35 N N 1.429 120.118 118.700 -0.018 0.000 2.721 35 N HA -0.180 4.558 4.740 -0.003 0.000 0.249 35 N C -0.613 174.868 175.510 -0.048 0.000 1.072 35 N CA 0.917 53.950 53.050 -0.028 0.000 0.710 35 N CB -1.515 36.956 38.487 -0.027 0.000 0.993 35 N HN 0.875 nan 8.380 nan 0.000 0.547 36 S N -1.656 114.014 115.700 -0.050 0.000 2.556 36 S HA 0.630 5.098 4.470 -0.003 0.000 0.271 36 S C 0.268 174.819 174.600 -0.081 0.000 1.135 36 S CA -0.975 57.177 58.200 -0.080 0.000 0.858 36 S CB 1.369 64.529 63.200 -0.067 0.000 1.114 36 S HN 0.097 nan 8.310 nan 0.000 0.468 37 L N 1.630 122.774 121.223 -0.131 0.000 2.667 37 L HA 0.346 4.684 4.340 -0.003 0.000 0.232 37 L C 0.859 177.670 176.870 -0.098 0.000 1.138 37 L CA -0.315 54.453 54.840 -0.120 0.000 0.921 37 L CB -0.337 41.605 42.059 -0.194 0.000 1.180 37 L HN 0.592 nan 8.230 nan 0.000 0.487 41 K N 0.724 121.129 120.400 0.008 0.000 2.665 41 K HA 0.182 4.500 4.320 -0.003 0.000 0.196 41 K C -0.055 176.553 176.600 0.014 0.000 1.021 41 K CA 0.201 56.495 56.287 0.011 0.000 1.066 41 K CB -0.537 31.971 32.500 0.013 0.000 0.849 41 K HN 0.209 nan 8.250 nan 0.000 0.500 42 L N 2.036 123.265 121.223 0.011 0.000 2.410 42 L HA 0.072 4.410 4.340 -0.003 0.000 0.273 42 L C 0.311 177.189 176.870 0.014 0.000 1.152 42 L CA 0.215 55.064 54.840 0.015 0.000 0.855 42 L CB 0.541 42.605 42.059 0.008 0.000 1.129 42 L HN 0.205 nan 8.230 nan 0.000 0.463 43 D N 4.642 125.054 120.400 0.020 0.000 2.498 43 D HA 0.097 4.735 4.640 -0.003 0.000 0.229 43 D C -0.450 175.862 176.300 0.020 0.000 1.188 43 D CA 0.192 54.203 54.000 0.019 0.000 1.028 43 D CB -0.240 40.573 40.800 0.021 0.000 1.087 43 D HN 0.378 nan 8.370 nan 0.000 0.510 44 I N 1.893 122.474 120.570 0.019 0.000 2.474 44 I HA 0.420 4.588 4.170 -0.003 0.000 0.294 44 I C -0.875 175.274 176.117 0.054 0.000 1.005 44 I CA -0.791 60.526 61.300 0.027 0.000 1.113 44 I CB 1.237 39.234 38.000 -0.005 0.000 1.289 44 I HN -0.024 nan 8.210 nan 0.000 0.436 45 K N 6.074 126.525 120.400 0.085 0.000 2.502 45 K HA 0.365 4.683 4.320 -0.003 0.000 0.257 45 K C -1.322 175.359 176.600 0.136 0.000 0.938 45 K CA -0.926 55.417 56.287 0.094 0.000 0.819 45 K CB 2.150 34.678 32.500 0.047 0.000 1.333 45 K HN 0.521 nan 8.250 nan 0.000 0.434 46 K N 3.611 124.071 120.400 0.100 0.000 2.339 46 K HA 0.237 4.555 4.320 -0.003 0.000 0.286 46 K C -0.408 176.155 176.600 -0.062 0.000 1.050 46 K CA -0.303 55.941 56.287 -0.072 0.000 0.956 46 K CB 0.433 32.869 32.500 -0.108 0.000 0.990 46 K HN 0.458 nan 8.250 nan 0.000 0.475 47 I N 4.955 125.477 120.570 -0.080 0.000 2.436 47 I HA 0.011 4.179 4.170 -0.003 0.000 0.289 47 I C 0.657 176.823 176.117 0.082 0.000 1.083 47 I CA -0.026 61.289 61.300 0.024 0.000 1.372 47 I CB 0.581 38.606 38.000 0.042 0.000 1.408 47 I HN 0.512 nan 8.210 nan 0.000 0.516 48 K N 4.703 125.157 120.400 0.090 0.000 2.414 48 K HA 0.204 4.522 4.320 -0.003 0.000 0.272 48 K C 1.155 177.830 176.600 0.126 0.000 0.993 48 K CA 1.003 57.334 56.287 0.075 0.000 0.964 48 K CB 0.462 32.993 32.500 0.051 0.000 0.925 48 K HN 0.871 nan 8.250 nan 0.000 0.487 49 G N 1.811 110.603 108.800 -0.012 0.000 2.199 49 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.254 49 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.254 49 G C -0.664 173.947 174.900 -0.482 0.000 0.982 49 G CA 0.386 45.358 45.100 -0.214 0.000 0.632 49 G HN 0.552 nan 8.290 nan 0.000 0.529 50 Y N -0.956 119.278 120.300 -0.109 0.000 2.562 50 Y HA 0.723 5.272 4.550 -0.002 0.000 0.343 50 Y C 0.283 176.055 175.900 -0.213 0.000 1.025 50 Y CA -1.186 56.783 58.100 -0.218 0.000 1.082 50 Y CB 1.411 39.681 38.460 -0.318 0.000 1.264 50 Y HN 0.184 nan 8.280 nan 0.000 0.478 51 H N 1.149 120.076 119.070 -0.239 0.000 2.552 51 H HA 0.300 4.854 4.556 -0.003 0.000 0.311 51 H C -0.269 174.965 175.328 -0.156 0.000 1.071 51 H CA -0.422 55.517 56.048 -0.183 0.000 1.307 51 H CB 0.154 29.826 29.762 -0.150 0.000 1.416 51 H HN 0.697 nan 8.280 nan 0.000 0.464 52 N N 2.162 120.687 118.700 -0.291 0.000 2.714 52 N HA -0.265 4.473 4.740 -0.003 0.000 0.250 52 N C -1.304 174.254 175.510 0.080 0.000 1.117 52 N CA 0.284 53.269 53.050 -0.109 0.000 0.719 52 N CB -0.841 37.677 38.487 0.051 0.000 1.081 52 N HN 0.349 nan 8.380 nan 0.000 0.557 53 Y N 0.317 120.408 120.300 -0.349 0.000 2.342 53 Y HA 0.533 5.082 4.550 -0.002 0.000 0.334 53 Y C -0.003 175.576 175.900 -0.536 0.000 1.067 53 Y CA -0.887 57.046 58.100 -0.278 0.000 1.128 53 Y CB 0.638 38.996 38.460 -0.171 0.000 1.200 53 Y HN -0.028 nan 8.280 nan 0.000 0.464 54 Y N 1.596 121.890 120.300 -0.010 0.000 2.524 54 Y HA 0.556 5.104 4.550 -0.003 0.000 0.347 54 Y C -0.106 175.729 175.900 -0.107 0.000 1.005 54 Y CA -1.267 56.798 58.100 -0.058 0.000 1.025 54 Y CB 2.049 40.453 38.460 -0.093 0.000 1.275 54 Y HN 0.351 nan 8.280 nan 0.000 0.460 55 R N 3.583 124.131 120.500 0.080 0.000 2.480 55 R HA 0.619 4.957 4.340 -0.003 0.000 0.306 55 R C -1.860 174.453 176.300 0.023 0.000 0.958 55 R CA -0.462 55.645 56.100 0.012 0.000 0.861 55 R CB 0.931 31.224 30.300 -0.011 0.000 1.171 55 R HN 0.866 nan 8.270 nan 0.000 0.445 56 I N 4.862 125.437 120.570 0.008 0.000 2.339 56 I HA 0.401 4.569 4.170 -0.003 0.000 0.290 56 I C 0.468 176.607 176.117 0.036 0.000 0.994 56 I CA -0.826 60.487 61.300 0.022 0.000 1.191 56 I CB 1.646 39.662 38.000 0.026 0.000 1.343 56 I HN 0.382 nan 8.210 nan 0.000 0.458 57 R N 5.123 125.642 120.500 0.030 0.000 2.265 57 R HA 0.484 4.822 4.340 -0.003 0.000 0.314 57 R C -0.980 175.352 176.300 0.052 0.000 1.053 57 R CA -0.446 55.673 56.100 0.031 0.000 0.931 57 R CB 1.476 31.784 30.300 0.013 0.000 1.024 57 R HN 0.388 nan 8.270 nan 0.000 0.457 58 V N 3.651 123.611 119.914 0.077 0.000 2.327 58 V HA 0.298 4.416 4.120 -0.003 0.000 0.272 58 V C 0.998 177.160 176.094 0.114 0.000 1.019 58 V CA -0.117 62.236 62.300 0.090 0.000 0.814 58 V CB 0.629 32.507 31.823 0.091 0.000 1.040 58 V HN 1.161 nan 8.190 nan 0.000 0.440 59 G N 5.047 113.901 108.800 0.091 0.000 2.629 59 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.313 59 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.313 59 G C 0.774 175.701 174.900 0.046 0.000 1.217 59 G CA 0.870 46.029 45.100 0.099 0.000 0.994 59 G HN 0.591 nan 8.290 nan 0.000 0.549 60 N N 0.396 119.114 118.700 0.030 0.000 2.398 60 N HA 0.168 4.907 4.740 -0.003 0.000 0.188 60 N C 0.126 175.349 175.510 -0.479 0.000 1.122 60 N CA 0.512 53.406 53.050 -0.260 0.000 0.866 60 N CB 0.006 38.237 38.487 -0.427 0.000 0.970 60 N HN 0.451 nan 8.380 nan 0.000 0.462 61 Y N 0.034 120.228 120.300 -0.177 0.000 2.376 61 Y HA 0.381 4.929 4.550 -0.003 0.000 0.325 61 Y C 0.554 176.411 175.900 -0.072 0.000 1.199 61 Y CA -0.549 57.480 58.100 -0.118 0.000 1.206 61 Y CB 1.377 39.804 38.460 -0.055 0.000 1.229 61 Y HN -0.310 nan 8.280 nan 0.000 0.480 62 S N 2.817 118.559 115.700 0.070 0.000 2.561 62 S HA 0.575 5.044 4.470 -0.003 0.000 0.303 62 S C -0.783 173.867 174.600 0.084 0.000 1.110 62 S CA -0.697 57.527 58.200 0.041 0.000 1.034 62 S CB 0.569 63.749 63.200 -0.033 0.000 1.010 62 S HN 0.411 nan 8.310 nan 0.000 0.482 63 I N 2.531 123.163 120.570 0.103 0.000 2.331 63 I HA 0.419 4.587 4.170 -0.003 0.000 0.292 63 I C 0.886 177.022 176.117 0.032 0.000 0.998 63 I CA -0.480 60.913 61.300 0.155 0.000 1.267 63 I CB 1.146 39.295 38.000 0.249 0.000 1.386 63 I HN 0.676 nan 8.210 nan 0.000 0.476 64 G N 7.095 115.901 108.800 0.009 0.000 2.319 64 G HA2 0.658 4.617 3.960 -0.003 0.000 0.308 64 G HA3 0.658 4.617 3.960 -0.003 0.000 0.308 64 G C -0.806 173.967 174.900 -0.211 0.000 1.117 64 G CA -0.245 44.776 45.100 -0.132 0.000 0.903 64 G HN 0.422 nan 8.290 nan 0.000 0.436 65 I N 0.945 121.356 120.570 -0.265 0.000 2.474 65 I HA 0.346 4.514 4.170 -0.003 0.000 0.294 65 I C -0.014 175.981 176.117 -0.203 0.000 1.005 65 I CA -0.653 60.446 61.300 -0.335 0.000 1.113 65 I CB 2.493 40.209 38.000 -0.473 0.000 1.289 65 I HN 0.529 nan 8.210 nan 0.000 0.436 66 E N 5.489 125.575 120.200 -0.189 0.000 2.171 66 E HA 0.525 4.873 4.350 -0.003 0.000 0.271 66 E C -1.639 174.980 176.600 0.032 0.000 0.916 66 E CA -0.659 55.743 56.400 0.003 0.000 0.774 66 E CB 1.674 31.389 29.700 0.024 0.000 1.128 66 E HN 0.359 nan 8.360 nan 0.000 0.403 67 V N 5.652 125.663 119.914 0.160 0.000 2.304 67 V HA 0.156 4.274 4.120 -0.003 0.000 0.269 67 V C 0.133 176.282 176.094 0.091 0.000 1.036 67 V CA -0.602 61.748 62.300 0.084 0.000 0.840 67 V CB 0.655 32.531 31.823 0.089 0.000 1.036 67 V HN 0.669 nan 8.190 nan 0.000 0.466 68 N N 4.486 123.217 118.700 0.051 0.000 2.521 68 N HA 0.377 5.115 4.740 -0.003 0.000 0.236 68 N C 1.152 176.684 175.510 0.036 0.000 1.067 68 N CA 0.701 53.786 53.050 0.058 0.000 0.939 68 N CB 0.610 39.126 38.487 0.049 0.000 1.201 68 N HN 0.848 nan 8.380 nan 0.000 0.511 69 G N 3.772 112.599 108.800 0.044 0.000 2.846 69 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.317 69 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.317 69 G C 0.435 175.341 174.900 0.010 0.000 1.210 69 G CA 0.553 45.670 45.100 0.028 0.000 0.972 69 G HN 0.608 nan 8.290 nan 0.000 0.567 70 D N 1.427 121.827 120.400 -0.000 0.000 2.479 70 D HA 0.324 4.962 4.640 -0.003 0.000 0.218 70 D C 0.221 176.506 176.300 -0.026 0.000 1.177 70 D CA 0.703 54.694 54.000 -0.015 0.000 0.830 70 D CB 0.205 40.998 40.800 -0.011 0.000 1.014 70 D HN 0.316 nan 8.370 nan 0.000 0.503 71 T N 0.936 115.475 114.554 -0.024 0.000 2.771 71 T HA 0.462 4.810 4.350 -0.003 0.000 0.281 71 T C 0.538 175.201 174.700 -0.063 0.000 0.982 71 T CA -0.394 61.682 62.100 -0.040 0.000 0.978 71 T CB 1.753 70.604 68.868 -0.028 0.000 0.930 71 T HN -0.049 nan 8.240 nan 0.000 0.447 72 I N 4.154 124.667 120.570 -0.094 0.000 2.325 72 I HA 0.391 4.559 4.170 -0.003 0.000 0.291 72 I C -0.264 175.748 176.117 -0.176 0.000 1.019 72 I CA -0.488 60.722 61.300 -0.151 0.000 1.302 72 I CB 0.757 38.664 38.000 -0.156 0.000 1.401 72 I HN 0.467 nan 8.210 nan 0.000 0.485 73 I N 6.631 127.073 120.570 -0.214 0.000 2.382 73 I HA 0.269 4.437 4.170 -0.003 0.000 0.285 73 I C -0.718 175.218 176.117 -0.301 0.000 1.007 73 I CA -0.476 60.698 61.300 -0.210 0.000 1.142 73 I CB 1.001 38.931 38.000 -0.118 0.000 1.289 73 I HN 0.315 nan 8.210 nan 0.000 0.453 74 F N 6.175 125.789 119.950 -0.560 0.000 2.438 74 F HA 0.342 4.867 4.527 -0.003 0.000 0.360 74 F C 1.493 177.073 175.800 -0.367 0.000 1.118 74 F CA -0.017 57.622 58.000 -0.601 0.000 1.164 74 F CB 0.447 38.757 39.000 -1.150 0.000 1.131 74 F HN 0.429 nan 8.300 nan 0.000 0.527 75 R N 1.631 122.127 120.500 -0.006 0.000 2.103 75 R HA 0.264 4.602 4.340 -0.003 0.000 0.212 75 R C 0.225 176.709 176.300 0.307 0.000 1.107 75 R CA 0.212 56.371 56.100 0.099 0.000 1.025 75 R CB 0.392 30.643 30.300 -0.082 0.000 0.929 75 R HN 0.319 nan 8.270 nan 0.000 0.456 76 R N 0.501 121.179 120.500 0.296 0.000 2.725 76 R HA 0.410 4.748 4.340 -0.003 0.000 0.277 76 R C -1.369 175.075 176.300 0.239 0.000 0.987 76 R CA -0.787 55.442 56.100 0.215 0.000 0.901 76 R CB 2.239 32.523 30.300 -0.026 0.000 1.207 76 R HN -0.045 nan 8.270 nan 0.000 0.463 77 V N 4.173 124.091 119.914 0.007 0.000 2.447 77 V HA 0.573 4.691 4.120 -0.003 0.000 0.292 77 V C -1.421 174.722 176.094 0.082 0.000 1.021 77 V CA -0.542 61.768 62.300 0.017 0.000 0.850 77 V CB 1.277 33.015 31.823 -0.142 0.000 1.005 77 V HN 0.578 nan 8.190 nan 0.000 0.426 78 L N 6.015 127.319 121.223 0.135 0.000 2.401 78 L HA 0.584 4.922 4.340 -0.003 0.000 0.266 78 L C -0.376 176.494 176.870 -0.000 0.000 0.991 78 L CA -0.858 54.055 54.840 0.121 0.000 0.818 78 L CB 2.121 44.200 42.059 0.033 0.000 1.321 78 L HN 0.639 nan 8.230 nan 0.000 0.413 79 H N 3.134 122.032 119.070 -0.286 0.000 2.815 79 H HA 0.080 4.634 4.556 -0.003 0.000 0.350 79 H C 0.865 176.006 175.328 -0.312 0.000 1.080 79 H CA 0.254 55.875 56.048 -0.712 0.000 1.433 79 H CB 1.300 30.649 29.762 -0.687 0.000 1.432 79 H HN 0.669 nan 8.280 nan 0.000 0.592 80 R N 3.535 123.770 120.500 -0.442 0.000 2.133 80 R HA -0.188 4.150 4.340 -0.003 0.000 0.247 80 R C 1.512 177.822 176.300 0.017 0.000 1.151 80 R CA 1.713 57.687 56.100 -0.211 0.000 0.971 80 R CB -0.191 29.974 30.300 -0.226 0.000 0.866 80 R HN 0.495 nan 8.270 nan 0.000 0.447 81 K N 0.702 121.300 120.400 0.329 0.000 2.147 81 K HA -0.022 4.296 4.320 -0.003 0.000 0.205 81 K C 2.131 178.894 176.600 0.271 0.000 1.049 81 K CA 1.709 58.210 56.287 0.356 0.000 0.936 81 K CB 0.020 32.632 32.500 0.188 0.000 0.722 81 K HN 0.166 nan 8.250 nan 0.000 0.446 82 S N 0.957 116.756 115.700 0.165 0.000 2.436 82 S HA 0.054 4.522 4.470 -0.003 0.000 0.228 82 S C 1.808 176.544 174.600 0.227 0.000 1.014 82 S CA 0.545 58.835 58.200 0.151 0.000 0.950 82 S CB -0.052 63.226 63.200 0.130 0.000 0.784 82 S HN 0.203 nan 8.310 nan 0.000 0.504 83 I N 0.338 120.984 120.570 0.127 0.000 2.493 83 I HA -0.178 3.990 4.170 -0.003 0.000 0.254 83 I C 1.682 177.881 176.117 0.136 0.000 1.160 83 I CA 1.154 62.524 61.300 0.117 0.000 1.445 83 I CB -0.398 37.526 38.000 -0.125 0.000 1.086 83 I HN 0.293 nan 8.210 nan 0.000 0.433 84 Y N 1.088 121.470 120.300 0.137 0.000 2.256 84 Y HA -0.277 4.271 4.550 -0.004 0.000 0.288 84 Y C 2.322 178.299 175.900 0.128 0.000 1.155 84 Y CA 1.204 59.368 58.100 0.107 0.000 1.203 84 Y CB -0.338 38.147 38.460 0.042 0.000 0.980 84 Y HN 0.230 nan 8.280 nan 0.000 0.530 85 D N -1.071 119.438 120.400 0.180 0.000 2.219 85 D HA -0.165 4.473 4.640 -0.003 0.000 0.205 85 D C 1.395 177.640 176.300 -0.091 0.000 0.970 85 D CA 1.289 55.274 54.000 -0.025 0.000 0.851 85 D CB -0.273 40.400 40.800 -0.211 0.000 0.943 85 D HN 0.456 nan 8.370 nan 0.000 0.488 86 Y N -0.647 119.727 120.300 0.123 0.000 2.519 86 Y HA 0.059 4.607 4.550 -0.004 0.000 0.287 86 Y C 0.814 176.795 175.900 0.136 0.000 1.128 86 Y CA -0.128 58.032 58.100 0.101 0.000 1.282 86 Y CB -0.079 38.422 38.460 0.069 0.000 1.027 86 Y HN -0.150 nan 8.280 nan 0.000 0.551 87 F N 3.379 123.430 119.950 0.168 0.000 2.408 87 F HA 0.457 4.982 4.527 -0.003 0.000 0.344 87 F C -2.334 173.526 175.800 0.101 0.000 1.112 87 F CA -2.796 55.281 58.000 0.128 0.000 1.096 87 F CB 0.742 39.815 39.000 0.122 0.000 1.129 87 F HN -0.180 nan 8.300 nan 0.000 0.486 88 P HA 0.000 nan 4.420 nan 0.000 0.216 88 P CA 0.000 62.738 63.100 -0.603 0.000 0.800 88 P CB 0.000 31.273 31.700 -0.712 0.000 0.726