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 3mqo_1_B DATA FIRST_RESID 4 DATA SEQUENCE IDYKTAFHLA PIGLVLSRDR VIEDCNDELA AIFRCARADL IGRSFEVLYP DATA SEQUENCE SSDEFERIGE RISPVXIAHG SYADDRIXKR AGGELFWCHV TGRALDRTAP DATA SEQUENCE LAAGVWTFED LSATRRVA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.047 176.117 -0.117 0.000 1.063 4 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 4 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 5 D N 4.690 125.035 120.400 -0.091 0.000 2.433 5 D HA 0.157 4.796 4.640 -0.002 0.000 0.255 5 D C 0.645 176.872 176.300 -0.121 0.000 1.226 5 D CA 0.086 53.989 54.000 -0.161 0.000 1.015 5 D CB 0.644 41.411 40.800 -0.056 0.000 1.091 5 D HN 0.420 nan 8.370 nan 0.000 0.527 6 Y N -0.898 119.439 120.300 0.060 0.000 2.293 6 Y HA -0.031 4.518 4.550 -0.001 0.000 0.291 6 Y C 2.534 178.495 175.900 0.101 0.000 1.137 6 Y CA 1.196 59.338 58.100 0.070 0.000 1.202 6 Y CB -0.438 38.048 38.460 0.044 0.000 0.990 6 Y HN 0.433 nan 8.280 nan 0.000 0.537 7 K N 0.118 120.655 120.400 0.229 0.000 2.002 7 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 7 K C 2.333 179.115 176.600 0.303 0.000 1.048 7 K CA 2.002 58.425 56.287 0.227 0.000 0.930 7 K CB -0.369 32.245 32.500 0.189 0.000 0.714 7 K HN 0.354 nan 8.250 nan 0.000 0.438 8 T N -1.354 113.330 114.554 0.217 0.000 2.951 8 T HA 0.045 4.394 4.350 -0.002 0.000 0.268 8 T C 1.864 176.675 174.700 0.185 0.000 1.073 8 T CA 0.962 63.187 62.100 0.208 0.000 1.134 8 T CB -0.214 68.727 68.868 0.122 0.000 0.884 8 T HN 0.284 nan 8.240 nan 0.000 0.479 9 A N 0.940 123.857 122.820 0.161 0.000 1.883 9 A HA 0.057 4.376 4.320 -0.002 0.000 0.217 9 A C 2.044 179.727 177.584 0.165 0.000 1.186 9 A CA 1.650 53.774 52.037 0.144 0.000 0.624 9 A CB -1.313 17.778 19.000 0.152 0.000 0.822 9 A HN 0.609 nan 8.150 nan 0.000 0.444 10 F N 0.278 120.257 119.950 0.047 0.000 2.069 10 F HA -0.255 4.270 4.527 -0.003 0.000 0.298 10 F C 2.499 178.249 175.800 -0.083 0.000 1.113 10 F CA 2.419 60.392 58.000 -0.046 0.000 1.214 10 F CB -0.316 38.596 39.000 -0.146 0.000 0.978 10 F HN 0.376 nan 8.300 nan 0.000 0.474 11 H N -0.049 119.147 119.070 0.211 0.000 2.462 11 H HA 0.007 4.562 4.556 -0.002 0.000 0.292 11 H C 2.041 177.374 175.328 0.008 0.000 1.049 11 H CA 1.486 57.585 56.048 0.085 0.000 1.334 11 H CB -0.193 29.676 29.762 0.178 0.000 1.404 11 H HN 0.327 nan 8.280 nan 0.000 0.544 12 L N -0.462 120.834 121.223 0.122 0.000 2.607 12 L HA 0.458 4.796 4.340 -0.002 0.000 0.228 12 L C 0.871 177.758 176.870 0.028 0.000 1.123 12 L CA -0.103 54.779 54.840 0.072 0.000 0.890 12 L CB -1.309 40.794 42.059 0.073 0.000 1.103 12 L HN -0.135 nan 8.230 nan 0.000 0.468 13 A N 2.571 125.388 122.820 -0.006 0.000 2.565 13 A HA 0.315 4.634 4.320 -0.002 0.000 0.237 13 A C -0.977 176.605 177.584 -0.003 0.000 1.053 13 A CA -0.182 51.847 52.037 -0.013 0.000 0.755 13 A CB -0.519 18.445 19.000 -0.059 0.000 0.980 13 A HN 0.434 nan 8.150 nan 0.000 0.506 14 P HA 0.027 nan 4.420 nan 0.000 0.237 14 P C 0.203 177.524 177.300 0.036 0.000 1.178 14 P CA 0.873 63.987 63.100 0.024 0.000 0.766 14 P CB -0.438 31.277 31.700 0.026 0.000 0.876 15 I N -4.663 115.932 120.570 0.041 0.000 2.957 15 I HA 0.750 4.919 4.170 -0.002 0.000 0.310 15 I C 0.116 176.282 176.117 0.082 0.000 1.063 15 I CA -1.660 59.688 61.300 0.080 0.000 1.033 15 I CB 1.838 39.899 38.000 0.102 0.000 1.230 15 I HN -0.293 nan 8.210 nan 0.000 0.447 16 G N 4.148 113.049 108.800 0.168 0.000 2.365 16 G HA2 0.466 4.425 3.960 -0.002 0.000 0.249 16 G HA3 0.466 4.425 3.960 -0.002 0.000 0.249 16 G C -0.699 174.351 174.900 0.250 0.000 1.288 16 G CA -0.397 44.831 45.100 0.213 0.000 0.887 16 G HN 0.550 nan 8.290 nan 0.000 0.524 17 L N 1.938 123.212 121.223 0.084 0.000 2.354 17 L HA 0.635 4.973 4.340 -0.002 0.000 0.269 17 L C -0.516 176.506 176.870 0.253 0.000 1.005 17 L CA -1.089 53.811 54.840 0.101 0.000 0.819 17 L CB 2.526 44.414 42.059 -0.285 0.000 1.311 17 L HN 0.220 nan 8.230 nan 0.000 0.423 18 V N 3.470 123.681 119.914 0.496 0.000 2.686 18 V HA 0.407 4.526 4.120 -0.002 0.000 0.306 18 V C -0.394 176.013 176.094 0.522 0.000 1.065 18 V CA -0.501 62.120 62.300 0.536 0.000 0.894 18 V CB 2.443 34.656 31.823 0.649 0.000 1.004 18 V HN 0.490 nan 8.190 nan 0.000 0.424 19 L N 4.538 125.993 121.223 0.386 0.000 2.257 19 L HA 0.654 4.992 4.340 -0.002 0.000 0.290 19 L C 0.388 177.380 176.870 0.202 0.000 1.044 19 L CA -0.027 54.958 54.840 0.243 0.000 0.810 19 L CB 1.417 43.515 42.059 0.065 0.000 1.193 19 L HN 0.805 nan 8.230 nan 0.000 0.425 20 S N 4.113 119.977 115.700 0.274 0.000 2.648 20 S HA 0.763 5.232 4.470 -0.002 0.000 0.305 20 S C -0.586 174.108 174.600 0.157 0.000 1.094 20 S CA -0.948 57.365 58.200 0.188 0.000 0.983 20 S CB 2.859 66.268 63.200 0.349 0.000 1.101 20 S HN 0.689 nan 8.310 nan 0.000 0.514 21 R N 0.479 121.028 120.500 0.081 0.000 2.510 21 R HA 0.249 4.588 4.340 -0.002 0.000 0.287 21 R C -1.445 174.892 176.300 0.062 0.000 1.084 21 R CA -0.184 55.963 56.100 0.079 0.000 0.934 21 R CB 0.672 30.998 30.300 0.042 0.000 1.201 21 R HN 0.874 nan 8.270 nan 0.000 0.431 22 D N 4.409 124.863 120.400 0.090 0.000 2.689 22 D HA -0.208 4.431 4.640 -0.002 0.000 0.237 22 D C -0.279 176.083 176.300 0.104 0.000 1.148 22 D CA 1.451 55.500 54.000 0.083 0.000 0.656 22 D CB -0.518 40.314 40.800 0.053 0.000 1.050 22 D HN 0.867 nan 8.370 nan 0.000 0.426 23 R N -3.732 116.863 120.500 0.158 0.000 3.875 23 R HA -0.216 4.123 4.340 -0.002 0.000 0.321 23 R C -0.183 176.124 176.300 0.012 0.000 1.196 23 R CA 0.917 57.189 56.100 0.287 0.000 0.868 23 R CB -2.111 28.426 30.300 0.394 0.000 1.333 23 R HN 0.262 nan 8.270 nan 0.000 0.522 24 V N 1.570 121.402 119.914 -0.136 0.000 2.581 24 V HA 0.415 4.534 4.120 -0.002 0.000 0.303 24 V C 0.845 176.707 176.094 -0.387 0.000 1.041 24 V CA -0.765 61.372 62.300 -0.272 0.000 0.907 24 V CB 2.130 33.875 31.823 -0.131 0.000 0.994 24 V HN 0.114 nan 8.190 nan 0.000 0.442 25 I N 3.928 124.208 120.570 -0.482 0.000 2.363 25 I HA 0.176 4.344 4.170 -0.002 0.000 0.292 25 I C 1.207 177.231 176.117 -0.156 0.000 1.075 25 I CA 0.081 61.159 61.300 -0.370 0.000 1.333 25 I CB 0.733 38.511 38.000 -0.370 0.000 1.415 25 I HN 0.712 nan 8.210 nan 0.000 0.502 26 E N 3.411 123.570 120.200 -0.070 0.000 2.216 26 E HA 0.061 4.410 4.350 -0.002 0.000 0.192 26 E C -0.079 176.525 176.600 0.007 0.000 0.973 26 E CA 0.657 57.041 56.400 -0.028 0.000 0.851 26 E CB 0.385 30.078 29.700 -0.011 0.000 0.804 26 E HN 0.559 nan 8.360 nan 0.000 0.477 27 D N -0.663 119.769 120.400 0.053 0.000 2.655 27 D HA 0.273 4.912 4.640 -0.002 0.000 0.229 27 D C -1.287 175.189 176.300 0.293 0.000 1.229 27 D CA -0.593 53.481 54.000 0.124 0.000 0.807 27 D CB 1.847 42.648 40.800 0.002 0.000 1.514 27 D HN 0.098 nan 8.370 nan 0.000 0.444 28 C N 1.656 121.185 119.300 0.382 0.000 3.318 28 C HA 0.863 5.322 4.460 -0.002 0.000 0.322 28 C C -0.665 174.491 174.990 0.277 0.000 1.398 28 C CA -0.904 58.326 59.018 0.353 0.000 1.339 28 C CB 0.836 28.669 27.740 0.156 0.000 1.668 28 C HN 0.721 nan 8.230 nan 0.000 0.462 29 N N 0.388 119.048 118.700 -0.066 0.000 2.491 29 N HA 0.367 5.106 4.740 -0.002 0.000 0.279 29 N C 0.143 175.695 175.510 0.070 0.000 1.236 29 N CA -0.391 52.633 53.050 -0.045 0.000 0.982 29 N CB 0.218 38.448 38.487 -0.428 0.000 1.194 29 N HN 0.699 nan 8.380 nan 0.000 0.582 30 D N -0.681 119.780 120.400 0.102 0.000 2.178 30 D HA -0.139 4.500 4.640 -0.002 0.000 0.202 30 D C 1.315 177.642 176.300 0.044 0.000 0.974 30 D CA 1.089 55.132 54.000 0.071 0.000 0.841 30 D CB -0.059 40.778 40.800 0.062 0.000 0.953 30 D HN 0.751 nan 8.370 nan 0.000 0.478 31 E N 0.455 120.671 120.200 0.028 0.000 2.085 31 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 31 E C 1.971 178.607 176.600 0.059 0.000 0.994 31 E CA 0.567 56.985 56.400 0.030 0.000 0.801 31 E CB -0.408 29.307 29.700 0.025 0.000 0.743 31 E HN 0.190 nan 8.360 nan 0.000 0.453 32 L N 0.213 121.485 121.223 0.082 0.000 2.012 32 L HA -0.112 4.226 4.340 -0.002 0.000 0.210 32 L C 2.265 179.239 176.870 0.174 0.000 1.073 32 L CA 2.334 57.262 54.840 0.147 0.000 0.748 32 L CB -0.999 41.123 42.059 0.104 0.000 0.891 32 L HN 0.208 nan 8.230 nan 0.000 0.431 33 A N -0.528 122.355 122.820 0.105 0.000 1.917 33 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 33 A C 2.447 180.069 177.584 0.064 0.000 1.182 33 A CA 2.181 54.271 52.037 0.088 0.000 0.633 33 A CB -1.277 17.758 19.000 0.058 0.000 0.819 33 A HN 0.608 nan 8.150 nan 0.000 0.448 34 A N -0.123 122.713 122.820 0.027 0.000 1.877 34 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 34 A C 2.130 179.657 177.584 -0.094 0.000 1.186 34 A CA 1.507 53.530 52.037 -0.024 0.000 0.620 34 A CB -0.655 18.331 19.000 -0.023 0.000 0.822 34 A HN 0.503 nan 8.150 nan 0.000 0.443 35 I N -1.831 118.669 120.570 -0.118 0.000 2.151 35 I HA -0.270 3.899 4.170 -0.002 0.000 0.243 35 I C 1.636 177.404 176.117 -0.582 0.000 1.080 35 I CA 1.502 62.583 61.300 -0.366 0.000 1.339 35 I CB -0.309 37.485 38.000 -0.342 0.000 1.039 35 I HN 0.308 nan 8.210 nan 0.000 0.409 36 F N 0.824 120.702 119.950 -0.119 0.000 2.732 36 F HA 0.210 4.737 4.527 -0.000 0.000 0.303 36 F C 0.568 176.317 175.800 -0.085 0.000 1.110 36 F CA -0.160 57.785 58.000 -0.093 0.000 1.355 36 F CB 0.054 39.024 39.000 -0.050 0.000 1.081 36 F HN -0.072 nan 8.300 nan 0.000 0.565 37 R N -0.322 120.172 120.500 -0.009 0.000 3.336 37 R HA -0.210 4.129 4.340 -0.002 0.000 0.260 37 R C -0.408 175.902 176.300 0.017 0.000 1.032 37 R CA 0.771 56.858 56.100 -0.023 0.000 0.693 37 R CB -3.015 27.255 30.300 -0.051 0.000 1.134 37 R HN 0.512 nan 8.270 nan 0.000 0.433 38 C N -4.374 114.947 119.300 0.035 0.000 3.335 38 C HA 0.929 5.388 4.460 -0.002 0.000 0.356 38 C C 0.429 175.433 174.990 0.024 0.000 1.570 38 C CA -0.613 58.422 59.018 0.029 0.000 1.271 38 C CB 1.822 29.583 27.740 0.036 0.000 1.873 38 C HN 0.576 nan 8.230 nan 0.000 0.439 39 A N 0.348 123.177 122.820 0.016 0.000 2.293 39 A HA 0.649 4.968 4.320 -0.002 0.000 0.302 39 A C 1.195 178.791 177.584 0.021 0.000 1.119 39 A CA -0.565 51.481 52.037 0.016 0.000 0.823 39 A CB 0.350 19.355 19.000 0.008 0.000 1.097 39 A HN 0.937 nan 8.150 nan 0.000 0.491 40 R N 0.898 121.417 120.500 0.032 0.000 2.103 40 R HA -0.231 4.108 4.340 -0.002 0.000 0.242 40 R C 2.225 178.541 176.300 0.026 0.000 1.142 40 R CA 1.755 57.882 56.100 0.045 0.000 0.960 40 R CB -0.415 29.929 30.300 0.074 0.000 0.858 40 R HN 0.850 nan 8.270 nan 0.000 0.439 41 A N 1.147 123.977 122.820 0.017 0.000 2.024 41 A HA -0.189 4.129 4.320 -0.002 0.000 0.220 41 A C 1.421 178.999 177.584 -0.010 0.000 1.164 41 A CA 1.745 53.785 52.037 0.004 0.000 0.643 41 A CB -0.287 18.715 19.000 0.002 0.000 0.806 41 A HN 0.262 nan 8.150 nan 0.000 0.451 42 D N -0.470 119.923 120.400 -0.012 0.000 2.269 42 D HA -0.007 4.632 4.640 -0.002 0.000 0.208 42 D C 1.677 177.947 176.300 -0.051 0.000 0.963 42 D CA 0.841 54.825 54.000 -0.027 0.000 0.864 42 D CB 0.018 40.807 40.800 -0.019 0.000 0.936 42 D HN 0.500 nan 8.370 nan 0.000 0.505 43 L N 0.329 121.521 121.223 -0.051 0.000 2.470 43 L HA 0.104 4.443 4.340 -0.002 0.000 0.219 43 L C 0.692 177.508 176.870 -0.090 0.000 1.071 43 L CA -0.082 54.703 54.840 -0.092 0.000 0.850 43 L CB 0.521 42.525 42.059 -0.093 0.000 1.040 43 L HN -0.128 nan 8.230 nan 0.000 0.475 44 I N 1.949 122.492 120.570 -0.045 0.000 2.664 44 I HA 0.039 4.208 4.170 -0.002 0.000 0.284 44 I C 1.392 177.473 176.117 -0.060 0.000 1.154 44 I CA 1.061 62.338 61.300 -0.037 0.000 1.402 44 I CB -0.496 37.502 38.000 -0.003 0.000 1.395 44 I HN 0.435 nan 8.210 nan 0.000 0.545 45 G N 5.386 114.137 108.800 -0.080 0.000 2.143 45 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.249 45 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.249 45 G C 0.361 175.194 174.900 -0.110 0.000 0.981 45 G CA -0.111 44.939 45.100 -0.083 0.000 0.665 45 G HN 0.598 nan 8.290 nan 0.000 0.528 46 R N 0.902 121.313 120.500 -0.149 0.000 2.312 46 R HA 0.630 4.969 4.340 -0.002 0.000 0.311 46 R C 0.737 176.892 176.300 -0.242 0.000 1.004 46 R CA 0.293 56.288 56.100 -0.174 0.000 0.902 46 R CB 0.948 31.146 30.300 -0.171 0.000 1.073 46 R HN 0.289 nan 8.270 nan 0.000 0.457 47 S N 3.844 119.419 115.700 -0.208 0.000 2.549 47 S HA 0.004 4.473 4.470 -0.002 0.000 0.286 47 S C 0.906 175.379 174.600 -0.212 0.000 1.314 47 S CA -0.308 57.761 58.200 -0.218 0.000 1.062 47 S CB 0.154 63.215 63.200 -0.231 0.000 0.865 47 S HN 0.556 nan 8.310 nan 0.000 0.498 48 F N 2.508 122.400 119.950 -0.097 0.000 2.225 48 F HA -0.090 4.433 4.527 -0.006 0.000 0.302 48 F C 2.470 178.244 175.800 -0.043 0.000 1.068 48 F CA 1.487 59.469 58.000 -0.030 0.000 1.327 48 F CB -0.477 38.655 39.000 0.221 0.000 1.043 48 F HN 0.719 nan 8.300 nan 0.000 0.506 49 E N 1.010 121.003 120.200 -0.345 0.000 2.130 49 E HA -0.210 4.139 4.350 -0.002 0.000 0.196 49 E C 2.285 178.781 176.600 -0.174 0.000 0.998 49 E CA 1.884 57.815 56.400 -0.782 0.000 0.806 49 E CB -0.332 28.528 29.700 -1.399 0.000 0.738 49 E HN 0.361 nan 8.360 nan 0.000 0.459 50 V N -1.124 118.694 119.914 -0.161 0.000 2.970 50 V HA -0.110 4.008 4.120 -0.002 0.000 0.260 50 V C 2.324 178.382 176.094 -0.060 0.000 1.100 50 V CA 1.109 63.347 62.300 -0.103 0.000 1.122 50 V CB -0.596 31.152 31.823 -0.125 0.000 0.721 50 V HN 0.147 nan 8.190 nan 0.000 0.483 51 L N -1.859 119.307 121.223 -0.095 0.000 2.509 51 L HA 0.260 4.599 4.340 -0.002 0.000 0.222 51 L C 1.006 177.829 176.870 -0.079 0.000 1.123 51 L CA 0.041 54.767 54.840 -0.190 0.000 0.856 51 L CB -0.382 41.289 42.059 -0.647 0.000 0.985 51 L HN 0.296 nan 8.230 nan 0.000 0.456 52 Y N 0.422 120.737 120.300 0.025 0.000 2.314 52 Y HA 0.108 4.658 4.550 0.000 0.000 0.334 52 Y C -1.114 174.802 175.900 0.026 0.000 1.266 52 Y CA -1.646 56.480 58.100 0.044 0.000 1.391 52 Y CB -0.134 38.380 38.460 0.089 0.000 1.306 52 Y HN -0.205 nan 8.280 nan 0.000 0.558 53 P HA -0.096 nan 4.420 nan 0.000 0.220 53 P C -0.590 176.762 177.300 0.087 0.000 1.148 53 P CA 1.558 64.708 63.100 0.083 0.000 0.803 53 P CB 0.302 32.022 31.700 0.033 0.000 0.782 54 S N -4.265 111.507 115.700 0.119 0.000 2.611 54 S HA 0.292 4.761 4.470 -0.002 0.000 0.268 54 S C 1.004 175.656 174.600 0.086 0.000 1.156 54 S CA -0.009 58.236 58.200 0.076 0.000 0.817 54 S CB 0.775 64.003 63.200 0.047 0.000 1.122 54 S HN -0.021 nan 8.310 nan 0.000 0.466 55 S N 0.470 116.200 115.700 0.049 0.000 2.382 55 S HA -0.151 4.317 4.470 -0.002 0.000 0.228 55 S C 1.055 175.706 174.600 0.086 0.000 1.027 55 S CA 1.702 59.943 58.200 0.068 0.000 0.991 55 S CB -0.979 62.240 63.200 0.032 0.000 0.823 55 S HN 0.713 nan 8.310 nan 0.000 0.469 56 D N 1.528 121.951 120.400 0.039 0.000 2.149 56 D HA -0.060 4.578 4.640 -0.002 0.000 0.198 56 D C 2.178 178.464 176.300 -0.024 0.000 0.990 56 D CA 1.163 55.167 54.000 0.008 0.000 0.839 56 D CB -0.278 40.524 40.800 0.005 0.000 0.948 56 D HN 0.444 nan 8.370 nan 0.000 0.460 57 E N -0.070 120.128 120.200 -0.004 0.000 2.047 57 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 57 E C 2.018 178.467 176.600 -0.253 0.000 0.987 57 E CA 0.184 56.565 56.400 -0.032 0.000 0.799 57 E CB -0.518 29.239 29.700 0.096 0.000 0.752 57 E HN 0.298 nan 8.360 nan 0.000 0.449 58 F N 2.904 122.522 119.950 -0.552 0.000 2.063 58 F HA -0.263 4.263 4.527 -0.002 0.000 0.298 58 F C 2.076 177.533 175.800 -0.572 0.000 1.109 58 F CA 1.768 59.170 58.000 -0.995 0.000 1.212 58 F CB -0.057 38.637 39.000 -0.511 0.000 0.973 58 F HN -0.063 nan 8.300 nan 0.000 0.480 59 E N 0.309 120.285 120.200 -0.373 0.000 2.028 59 E HA -0.236 4.112 4.350 -0.002 0.000 0.191 59 E C 2.419 178.831 176.600 -0.313 0.000 0.988 59 E CA 1.299 57.474 56.400 -0.375 0.000 0.799 59 E CB -0.726 28.885 29.700 -0.148 0.000 0.755 59 E HN 0.475 nan 8.360 nan 0.000 0.447 60 R N 0.673 121.046 120.500 -0.212 0.000 2.083 60 R HA -0.137 4.202 4.340 -0.002 0.000 0.237 60 R C 2.341 178.542 176.300 -0.165 0.000 1.137 60 R CA 1.333 57.346 56.100 -0.145 0.000 0.951 60 R CB -0.138 30.113 30.300 -0.081 0.000 0.851 60 R HN 0.098 nan 8.270 nan 0.000 0.434 61 I N 0.371 120.809 120.570 -0.220 0.000 2.315 61 I HA -0.127 4.042 4.170 -0.002 0.000 0.248 61 I C 2.479 178.429 176.117 -0.277 0.000 1.117 61 I CA 1.475 62.667 61.300 -0.179 0.000 1.404 61 I CB -1.633 36.326 38.000 -0.069 0.000 1.071 61 I HN 0.410 nan 8.210 nan 0.000 0.419 62 G N 0.857 109.392 108.800 -0.442 0.000 2.469 62 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 62 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 62 G C 1.566 176.304 174.900 -0.271 0.000 1.150 62 G CA 0.617 45.459 45.100 -0.429 0.000 0.763 62 G HN 0.449 nan 8.290 nan 0.000 0.561 63 E N 0.025 120.095 120.200 -0.218 0.000 2.204 63 E HA -0.026 4.323 4.350 -0.002 0.000 0.194 63 E C 3.068 179.617 176.600 -0.085 0.000 0.989 63 E CA 0.907 57.227 56.400 -0.132 0.000 0.824 63 E CB -0.107 29.529 29.700 -0.107 0.000 0.756 63 E HN 0.475 nan 8.360 nan 0.000 0.477 64 R N 0.994 121.446 120.500 -0.079 0.000 2.093 64 R HA -0.007 4.332 4.340 -0.002 0.000 0.224 64 R C 1.962 178.257 176.300 -0.008 0.000 1.101 64 R CA 1.075 57.175 56.100 0.000 0.000 0.979 64 R CB -1.246 29.089 30.300 0.058 0.000 0.877 64 R HN 0.107 nan 8.270 nan 0.000 0.441 65 I N 0.591 121.035 120.570 -0.210 0.000 2.179 65 I HA -0.250 3.918 4.170 -0.002 0.000 0.242 65 I C 2.591 178.616 176.117 -0.154 0.000 1.088 65 I CA 1.649 62.668 61.300 -0.468 0.000 1.357 65 I CB -0.221 37.442 38.000 -0.561 0.000 1.051 65 I HN 0.295 nan 8.210 nan 0.000 0.409 66 S N 1.048 116.687 115.700 -0.102 0.000 2.351 66 S HA -0.110 4.359 4.470 -0.002 0.000 0.220 66 S C -0.312 174.286 174.600 -0.004 0.000 1.035 66 S CA 1.905 60.078 58.200 -0.045 0.000 1.031 66 S CB -1.341 61.825 63.200 -0.057 0.000 0.928 66 S HN 0.354 nan 8.310 nan 0.000 0.433 67 P HA 0.070 nan 4.420 nan 0.000 0.221 67 P C 0.685 178.011 177.300 0.043 0.000 1.150 67 P CA 0.673 63.782 63.100 0.014 0.000 0.800 67 P CB -0.193 31.518 31.700 0.017 0.000 0.787 71 A N 0.579 123.309 122.820 -0.151 0.000 1.930 71 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 71 A C 1.808 179.141 177.584 -0.419 0.000 1.175 71 A CA 1.839 53.661 52.037 -0.359 0.000 0.627 71 A CB -0.555 18.087 19.000 -0.597 0.000 0.815 71 A HN 0.566 nan 8.150 nan 0.000 0.443 72 H N -2.707 116.375 119.070 0.020 0.000 3.058 72 H HA 0.266 4.822 4.556 0.000 0.000 0.258 72 H C 1.673 177.001 175.328 0.001 0.000 1.015 72 H CA 0.662 56.715 56.048 0.010 0.000 1.210 72 H CB 0.420 30.189 29.762 0.012 0.000 1.481 72 H HN 0.622 nan 8.280 nan 0.000 0.492 73 G N 1.098 109.949 108.800 0.086 0.000 2.184 73 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.264 73 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.264 73 G C 0.212 175.123 174.900 0.019 0.000 0.975 73 G CA 0.701 45.823 45.100 0.038 0.000 0.642 73 G HN 0.438 nan 8.290 nan 0.000 0.536 74 S N -1.792 113.939 115.700 0.052 0.000 2.607 74 S HA 0.735 5.204 4.470 -0.002 0.000 0.273 74 S C -1.610 173.035 174.600 0.075 0.000 1.148 74 S CA -0.473 57.726 58.200 -0.003 0.000 0.833 74 S CB 2.294 65.469 63.200 -0.043 0.000 1.130 74 S HN 1.003 nan 8.310 nan 0.000 0.470 75 Y N 0.508 120.718 120.300 -0.150 0.000 2.513 75 Y HA 0.688 5.240 4.550 0.002 0.000 0.340 75 Y C -1.263 174.559 175.900 -0.130 0.000 1.055 75 Y CA -0.382 57.660 58.100 -0.097 0.000 1.020 75 Y CB 1.431 39.862 38.460 -0.048 0.000 1.301 75 Y HN 0.893 nan 8.280 nan 0.000 0.453 76 A N 4.404 126.776 122.820 -0.746 0.000 2.520 76 A HA 0.742 5.061 4.320 -0.002 0.000 0.298 76 A C -1.859 175.335 177.584 -0.651 0.000 1.051 76 A CA -0.199 51.524 52.037 -0.524 0.000 0.690 76 A CB 1.502 20.359 19.000 -0.238 0.000 1.281 76 A HN 0.824 nan 8.150 nan 0.000 0.402 77 D N 0.195 120.384 120.400 -0.352 0.000 2.692 77 D HA 0.542 5.180 4.640 -0.002 0.000 0.303 77 D C -1.743 174.614 176.300 0.095 0.000 1.278 77 D CA -0.426 53.512 54.000 -0.102 0.000 0.852 77 D CB 0.693 41.483 40.800 -0.016 0.000 1.375 77 D HN 0.179 nan 8.370 nan 0.000 0.453 78 D N -0.375 120.155 120.400 0.216 0.000 2.256 78 D HA 0.598 5.237 4.640 -0.002 0.000 0.246 78 D C -0.107 176.406 176.300 0.355 0.000 1.042 78 D CA -0.404 53.797 54.000 0.334 0.000 0.841 78 D CB 1.603 42.615 40.800 0.354 0.000 1.223 78 D HN 0.510 nan 8.370 nan 0.000 0.470 79 R N 1.306 121.958 120.500 0.253 0.000 2.752 79 R HA 0.489 4.828 4.340 -0.002 0.000 0.271 79 R C -1.132 174.924 176.300 -0.407 0.000 1.026 79 R CA -0.584 55.501 56.100 -0.025 0.000 0.901 79 R CB 0.317 30.622 30.300 0.008 0.000 1.243 79 R HN 0.374 nan 8.270 nan 0.000 0.463 83 R N 1.468 122.194 120.500 0.376 0.000 2.615 83 R HA 0.383 4.722 4.340 -0.002 0.000 0.270 83 R C 0.085 176.490 176.300 0.175 0.000 1.081 83 R CA -0.152 56.085 56.100 0.228 0.000 1.154 83 R CB 0.598 30.868 30.300 -0.049 0.000 1.063 83 R HN 0.641 nan 8.270 nan 0.000 0.519 84 A N 0.885 123.793 122.820 0.146 0.000 2.567 84 A HA 0.319 4.638 4.320 -0.002 0.000 0.240 84 A C 1.329 178.941 177.584 0.046 0.000 1.053 84 A CA 0.911 52.995 52.037 0.077 0.000 0.755 84 A CB -0.548 18.485 19.000 0.055 0.000 0.978 84 A HN 0.935 nan 8.150 nan 0.000 0.507 85 G N 0.856 109.679 108.800 0.037 0.000 2.217 85 G HA2 0.158 4.116 3.960 -0.002 0.000 0.246 85 G HA3 0.158 4.116 3.960 -0.002 0.000 0.246 85 G C 1.616 176.536 174.900 0.034 0.000 0.990 85 G CA 0.947 46.063 45.100 0.026 0.000 0.627 85 G HN 2.828 nan 8.290 nan 0.000 0.522 86 G N -0.358 108.474 108.800 0.053 0.000 2.195 86 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.224 86 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.224 86 G C 0.068 175.011 174.900 0.072 0.000 0.990 86 G CA 1.177 46.313 45.100 0.060 0.000 0.639 86 G HN 1.485 nan 8.290 nan 0.000 0.514 87 E N 0.912 121.154 120.200 0.070 0.000 2.417 87 E HA 0.390 4.739 4.350 -0.002 0.000 0.261 87 E C 0.502 177.198 176.600 0.161 0.000 1.000 87 E CA -0.323 56.125 56.400 0.081 0.000 0.919 87 E CB 0.127 29.850 29.700 0.038 0.000 0.955 87 E HN 0.407 nan 8.360 nan 0.000 0.455 88 L N 6.396 127.700 121.223 0.136 0.000 2.312 88 L HA 0.461 4.800 4.340 -0.002 0.000 0.281 88 L C -0.137 176.851 176.870 0.196 0.000 1.070 88 L CA -0.625 54.289 54.840 0.123 0.000 0.805 88 L CB 0.281 42.344 42.059 0.006 0.000 1.174 88 L HN 0.528 nan 8.230 nan 0.000 0.434 89 F N -0.476 119.416 119.950 -0.098 0.000 2.686 89 F HA 0.571 5.097 4.527 -0.002 0.000 0.311 89 F C -1.571 174.171 175.800 -0.096 0.000 1.128 89 F CA -1.430 56.540 58.000 -0.051 0.000 0.946 89 F CB 0.886 39.868 39.000 -0.031 0.000 1.336 89 F HN 0.201 nan 8.300 nan 0.000 0.457 90 W N 1.658 122.936 121.300 -0.037 0.000 2.315 90 W HA 0.581 5.240 4.660 -0.002 0.000 0.316 90 W C -0.620 175.844 176.519 -0.091 0.000 1.211 90 W CA -0.361 56.913 57.345 -0.118 0.000 1.201 90 W CB 1.588 31.052 29.460 0.007 0.000 1.184 90 W HN 0.770 nan 8.180 nan 0.000 0.544 91 C N 4.912 124.263 119.300 0.085 0.000 2.551 91 C HA 0.317 4.776 4.460 -0.002 0.000 0.332 91 C C -0.448 174.681 174.990 0.231 0.000 1.139 91 C CA -0.724 58.378 59.018 0.139 0.000 1.328 91 C CB -0.005 27.701 27.740 -0.056 0.000 1.903 91 C HN 0.721 nan 8.230 nan 0.000 0.459 92 H N 4.574 123.737 119.070 0.155 0.000 2.620 92 H HA 0.614 5.170 4.556 -0.001 0.000 0.313 92 H C -1.104 174.256 175.328 0.053 0.000 1.075 92 H CA 0.183 56.291 56.048 0.099 0.000 1.397 92 H CB 1.192 30.997 29.762 0.072 0.000 1.446 92 H HN 0.572 nan 8.280 nan 0.000 0.493 93 V N 4.888 124.552 119.914 -0.418 0.000 2.604 93 V HA 0.265 4.384 4.120 -0.002 0.000 0.305 93 V C 0.110 175.964 176.094 -0.399 0.000 1.043 93 V CA -0.663 61.398 62.300 -0.397 0.000 0.888 93 V CB 1.981 33.645 31.823 -0.266 0.000 0.995 93 V HN 0.959 nan 8.190 nan 0.000 0.429 94 T N 0.805 115.184 114.554 -0.292 0.000 2.906 94 T HA 0.901 5.250 4.350 -0.002 0.000 0.295 94 T C -0.317 174.176 174.700 -0.345 0.000 1.061 94 T CA -0.394 61.566 62.100 -0.233 0.000 1.000 94 T CB 2.087 70.825 68.868 -0.216 0.000 1.103 94 T HN 1.173 nan 8.240 nan 0.000 0.486 95 G N 0.803 109.218 108.800 -0.643 0.000 2.706 95 G HA2 0.645 4.604 3.960 -0.002 0.000 0.297 95 G HA3 0.645 4.604 3.960 -0.002 0.000 0.297 95 G C -1.678 172.723 174.900 -0.831 0.000 1.403 95 G CA -1.086 43.112 45.100 -1.503 0.000 0.954 95 G HN 0.860 nan 8.290 nan 0.000 0.500 96 R N 1.155 121.236 120.500 -0.699 0.000 2.502 96 R HA 0.657 4.996 4.340 -0.002 0.000 0.300 96 R C 0.036 176.182 176.300 -0.258 0.000 0.984 96 R CA -0.559 55.331 56.100 -0.350 0.000 0.882 96 R CB 1.447 31.628 30.300 -0.198 0.000 1.180 96 R HN 0.798 nan 8.270 nan 0.000 0.444 97 A N 3.863 126.603 122.820 -0.133 0.000 2.407 97 A HA 0.109 4.428 4.320 -0.002 0.000 0.248 97 A C 0.871 178.453 177.584 -0.004 0.000 1.082 97 A CA -0.492 51.543 52.037 -0.003 0.000 0.785 97 A CB 0.509 19.538 19.000 0.049 0.000 1.020 97 A HN 0.847 nan 8.150 nan 0.000 0.489 98 L N 0.562 121.800 121.223 0.025 0.000 2.127 98 L HA -0.022 4.317 4.340 -0.002 0.000 0.211 98 L C 0.345 177.221 176.870 0.010 0.000 1.089 98 L CA 2.182 57.030 54.840 0.014 0.000 0.757 98 L CB -0.332 41.743 42.059 0.026 0.000 0.899 98 L HN 0.779 nan 8.230 nan 0.000 0.434 99 D N -1.716 118.696 120.400 0.019 0.000 2.620 99 D HA 0.154 4.792 4.640 -0.002 0.000 0.252 99 D C 1.039 177.349 176.300 0.017 0.000 1.207 99 D CA -0.443 53.566 54.000 0.014 0.000 0.884 99 D CB 1.310 42.119 40.800 0.016 0.000 1.262 99 D HN 0.244 nan 8.370 nan 0.000 0.552 100 R N 1.449 121.954 120.500 0.008 0.000 2.152 100 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 100 R C 1.222 177.528 176.300 0.010 0.000 1.117 100 R CA 1.843 57.948 56.100 0.009 0.000 0.981 100 R CB -0.823 29.478 30.300 0.002 0.000 0.870 100 R HN 0.373 nan 8.270 nan 0.000 0.451 101 T N -2.596 111.962 114.554 0.006 0.000 3.118 101 T HA 0.249 4.598 4.350 -0.002 0.000 0.260 101 T C 0.940 175.646 174.700 0.010 0.000 1.139 101 T CA 0.321 62.423 62.100 0.003 0.000 1.085 101 T CB 0.361 69.228 68.868 -0.001 0.000 0.934 101 T HN 0.325 nan 8.240 nan 0.000 0.518 102 A N 2.615 125.448 122.820 0.021 0.000 3.165 102 A HA 0.574 4.893 4.320 -0.002 0.000 0.331 102 A C -1.345 176.271 177.584 0.053 0.000 1.034 102 A CA -1.374 50.682 52.037 0.032 0.000 0.906 102 A CB 0.811 19.831 19.000 0.033 0.000 1.054 102 A HN 0.230 nan 8.150 nan 0.000 0.484 103 P HA -0.088 nan 4.420 nan 0.000 0.221 103 P C 0.744 178.133 177.300 0.148 0.000 1.150 103 P CA 0.936 64.084 63.100 0.079 0.000 0.800 103 P CB 0.282 32.010 31.700 0.047 0.000 0.787 104 L N -2.074 119.216 121.223 0.112 0.000 2.857 104 L HA 0.345 4.683 4.340 -0.002 0.000 0.249 104 L C 1.486 178.440 176.870 0.139 0.000 1.172 104 L CA -0.458 54.459 54.840 0.129 0.000 0.980 104 L CB 0.008 42.082 42.059 0.025 0.000 1.299 104 L HN -0.110 nan 8.230 nan 0.000 0.535 105 A N 0.556 123.455 122.820 0.132 0.000 3.054 105 A HA 0.710 5.028 4.320 -0.002 0.000 0.207 105 A C 0.762 178.445 177.584 0.165 0.000 1.942 105 A CA 0.172 52.279 52.037 0.117 0.000 0.878 105 A CB -0.263 18.783 19.000 0.076 0.000 1.860 105 A HN 0.167 nan 8.150 nan 0.000 0.706 106 A N -1.440 121.455 122.820 0.125 0.000 2.567 106 A HA 0.479 4.797 4.320 -0.002 0.000 0.240 106 A C 0.589 178.281 177.584 0.180 0.000 1.053 106 A CA 0.859 52.978 52.037 0.137 0.000 0.755 106 A CB -1.000 18.050 19.000 0.082 0.000 0.978 106 A HN 2.173 nan 8.150 nan 0.000 0.507 107 G N -0.729 108.220 108.800 0.248 0.000 2.559 107 G HA2 0.541 4.500 3.960 -0.002 0.000 0.291 107 G HA3 0.541 4.500 3.960 -0.002 0.000 0.291 107 G C -1.426 173.625 174.900 0.252 0.000 1.424 107 G CA 0.105 45.339 45.100 0.223 0.000 0.786 107 G HN 1.609 nan 8.290 nan 0.000 0.485 108 V N 0.081 120.024 119.914 0.049 0.000 2.417 108 V HA 0.833 4.952 4.120 -0.002 0.000 0.291 108 V C -1.531 174.497 176.094 -0.110 0.000 1.024 108 V CA -0.742 61.617 62.300 0.099 0.000 0.861 108 V CB 1.023 32.880 31.823 0.057 0.000 0.985 108 V HN 0.655 nan 8.190 nan 0.000 0.436 109 W N 3.711 125.133 121.300 0.203 0.000 2.819 109 W HA 0.738 5.394 4.660 -0.008 0.000 0.337 109 W C 0.073 176.657 176.519 0.108 0.000 1.077 109 W CA -0.464 56.952 57.345 0.119 0.000 1.226 109 W CB 2.321 31.911 29.460 0.215 0.000 1.419 109 W HN 0.687 nan 8.180 nan 0.000 0.502 110 T N -0.499 114.092 114.554 0.062 0.000 2.887 110 T HA 0.836 5.184 4.350 -0.002 0.000 0.288 110 T C -1.238 173.317 174.700 -0.242 0.000 1.021 110 T CA -0.665 61.475 62.100 0.066 0.000 1.000 110 T CB 1.253 70.144 68.868 0.039 0.000 1.034 110 T HN 0.176 nan 8.240 nan 0.000 0.467 111 F N 0.395 120.466 119.950 0.202 0.000 2.561 111 F HA 0.625 5.150 4.527 -0.004 0.000 0.313 111 F C 0.071 175.984 175.800 0.187 0.000 1.126 111 F CA -0.811 57.319 58.000 0.217 0.000 0.918 111 F CB 2.447 41.640 39.000 0.322 0.000 1.199 111 F HN 0.778 nan 8.300 nan 0.000 0.444 112 E N 2.180 122.583 120.200 0.339 0.000 2.263 112 E HA 0.166 4.515 4.350 -0.002 0.000 0.268 112 E C -1.791 174.977 176.600 0.281 0.000 0.884 112 E CA -0.814 55.744 56.400 0.264 0.000 0.766 112 E CB 1.600 31.436 29.700 0.226 0.000 1.196 112 E HN 0.547 nan 8.360 nan 0.000 0.416 113 D N 4.197 124.733 120.400 0.227 0.000 2.390 113 D HA 0.068 4.706 4.640 -0.002 0.000 0.249 113 D C 0.454 176.878 176.300 0.207 0.000 1.144 113 D CA 0.132 54.285 54.000 0.254 0.000 0.880 113 D CB 0.987 41.819 40.800 0.054 0.000 1.182 113 D HN 0.540 nan 8.370 nan 0.000 0.451 114 L N 2.755 124.139 121.223 0.268 0.000 2.700 114 L HA 0.085 4.423 4.340 -0.002 0.000 0.234 114 L C 2.015 178.979 176.870 0.156 0.000 1.156 114 L CA -0.208 54.743 54.840 0.184 0.000 0.946 114 L CB 0.080 42.254 42.059 0.191 0.000 1.216 114 L HN 0.249 nan 8.230 nan 0.000 0.493 115 S N 0.718 116.518 115.700 0.166 0.000 2.368 115 S HA 0.006 4.475 4.470 -0.002 0.000 0.224 115 S C 1.307 175.943 174.600 0.060 0.000 1.029 115 S CA 0.787 59.059 58.200 0.120 0.000 0.988 115 S CB -0.044 63.205 63.200 0.082 0.000 0.838 115 S HN 0.466 nan 8.310 nan 0.000 0.462 116 A N 2.041 124.885 122.820 0.040 0.000 2.462 116 A HA 0.396 4.714 4.320 -0.002 0.000 0.243 116 A C 0.457 178.049 177.584 0.014 0.000 1.076 116 A CA -0.209 51.840 52.037 0.019 0.000 0.773 116 A CB -0.097 18.910 19.000 0.011 0.000 1.010 116 A HN 0.277 nan 8.150 nan 0.000 0.493 117 T N 3.115 117.672 114.554 0.005 0.000 2.905 117 T HA 0.076 4.425 4.350 -0.002 0.000 0.299 117 T C 0.612 175.308 174.700 -0.007 0.000 1.024 117 T CA 0.557 62.655 62.100 -0.004 0.000 1.151 117 T CB -0.099 68.765 68.868 -0.006 0.000 0.987 117 T HN 0.578 nan 8.240 nan 0.000 0.535 118 R N 2.125 122.615 120.500 -0.016 0.000 2.370 118 R HA 0.384 4.722 4.340 -0.002 0.000 0.309 118 R C 0.902 177.191 176.300 -0.019 0.000 1.059 118 R CA -0.386 55.702 56.100 -0.020 0.000 0.981 118 R CB 0.236 30.516 30.300 -0.033 0.000 0.972 118 R HN 0.681 nan 8.270 nan 0.000 0.437 119 R N 2.440 122.931 120.500 -0.015 0.000 2.347 119 R HA 0.260 4.599 4.340 -0.002 0.000 0.304 119 R C -0.221 176.069 176.300 -0.017 0.000 1.072 119 R CA -0.360 55.732 56.100 -0.013 0.000 0.980 119 R CB 0.436 30.730 30.300 -0.009 0.000 0.986 119 R HN 0.457 nan 8.270 nan 0.000 0.448 120 V N 3.037 122.941 119.914 -0.018 0.000 2.328 120 V HA 0.575 4.694 4.120 -0.002 0.000 0.278 120 V C 1.096 177.181 176.094 -0.015 0.000 1.021 120 V CA -0.704 61.585 62.300 -0.019 0.000 0.838 120 V CB 0.685 32.495 31.823 -0.022 0.000 0.999 120 V HN 1.208 nan 8.190 nan 0.000 0.447 121 A N 0.000 122.812 122.820 -0.014 0.000 2.254 121 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 121 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 121 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486