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 2pfw_1_B DATA FIRST_RESID 2 DATA SEQUENCE QQSEHFSFGE QTEIEDIGGG LKRQXLGFNH ELXAVKIWFD KGAEGYVHAH DATA SEQUENCE RHSQVSYVVE GEFHVNVDGV IKVLTAGDSF FVPPHVDHGA VCPTGGILID DATA SEQUENCE TFSPAREDFV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 2 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 2 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 3 Q N 0.111 119.737 119.800 -0.290 0.000 2.756 3 Q HA 0.608 4.948 4.340 0.001 0.000 0.295 3 Q C -0.928 174.570 176.000 -0.837 0.000 0.903 3 Q CA -0.522 54.800 55.803 -0.801 0.000 0.768 3 Q CB 1.433 29.943 28.738 -0.380 0.000 1.472 3 Q HN 0.147 nan 8.270 nan 0.000 0.416 4 S N -0.372 114.776 115.700 -0.920 0.000 2.669 4 S HA 0.400 4.870 4.470 0.001 0.000 0.270 4 S C 0.116 174.560 174.600 -0.261 0.000 1.225 4 S CA -0.603 57.351 58.200 -0.409 0.000 0.991 4 S CB 1.192 64.260 63.200 -0.219 0.000 0.987 4 S HN 0.656 nan 8.310 nan 0.000 0.552 5 E N -0.255 119.841 120.200 -0.172 0.000 2.485 5 E HA -0.021 4.329 4.350 0.001 0.000 0.266 5 E C 0.660 177.151 176.600 -0.182 0.000 1.090 5 E CA 0.670 56.956 56.400 -0.191 0.000 0.987 5 E CB 0.116 29.771 29.700 -0.075 0.000 0.974 5 E HN 0.766 nan 8.360 nan 0.000 0.455 6 H N 0.791 119.766 119.070 -0.158 0.000 2.524 6 H HA 0.086 4.643 4.556 0.001 0.000 0.282 6 H C -0.293 174.655 175.328 -0.634 0.000 1.016 6 H CA -0.066 55.758 56.048 -0.373 0.000 1.270 6 H CB 0.209 29.721 29.762 -0.418 0.000 1.394 6 H HN 0.190 nan 8.280 nan 0.000 0.568 7 F N -0.188 119.723 119.950 -0.066 0.000 2.540 7 F HA 0.450 4.977 4.527 0.001 0.000 0.317 7 F C -0.202 175.323 175.800 -0.458 0.000 1.104 7 F CA -0.757 57.086 58.000 -0.262 0.000 0.913 7 F CB 2.268 41.118 39.000 -0.250 0.000 1.170 7 F HN -0.266 nan 8.300 nan 0.000 0.450 8 S N 2.129 117.574 115.700 -0.425 0.000 2.541 8 S HA 0.731 5.201 4.470 0.001 0.000 0.280 8 S C -1.687 172.597 174.600 -0.528 0.000 1.112 8 S CA -0.572 57.382 58.200 -0.411 0.000 0.925 8 S CB 1.260 64.393 63.200 -0.113 0.000 1.067 8 S HN 0.302 nan 8.310 nan 0.000 0.479 9 F N 1.271 121.294 119.950 0.121 0.000 2.477 9 F HA 0.437 4.965 4.527 0.001 0.000 0.335 9 F C 1.381 177.243 175.800 0.103 0.000 1.130 9 F CA -1.043 57.017 58.000 0.101 0.000 0.948 9 F CB 1.185 40.231 39.000 0.076 0.000 1.154 9 F HN 0.757 nan 8.300 nan 0.000 0.439 10 G N 1.696 110.668 108.800 0.286 0.000 2.475 10 G HA2 -0.193 3.768 3.960 0.001 0.000 0.220 10 G HA3 -0.193 3.768 3.960 0.001 0.000 0.220 10 G C 1.239 176.258 174.900 0.199 0.000 1.125 10 G CA 0.758 45.997 45.100 0.232 0.000 0.755 10 G HN 0.520 nan 8.290 nan 0.000 0.565 11 E N 0.018 120.327 120.200 0.180 0.000 2.478 11 E HA 0.037 4.387 4.350 0.001 0.000 0.194 11 E C 2.313 178.976 176.600 0.106 0.000 1.045 11 E CA 0.385 56.853 56.400 0.114 0.000 0.868 11 E CB 0.224 29.969 29.700 0.075 0.000 0.885 11 E HN 0.634 nan 8.360 nan 0.000 0.505 12 Q N -0.155 119.742 119.800 0.161 0.000 2.471 12 Q HA 0.103 4.444 4.340 0.001 0.000 0.241 12 Q C 0.378 176.454 176.000 0.128 0.000 0.886 12 Q CA 0.227 56.115 55.803 0.141 0.000 0.953 12 Q CB 0.293 29.149 28.738 0.196 0.000 1.108 12 Q HN 0.001 nan 8.270 nan 0.000 0.575 13 T N 3.047 117.692 114.554 0.151 0.000 2.871 13 T HA -0.051 4.300 4.350 0.001 0.000 0.296 13 T C 0.122 174.876 174.700 0.091 0.000 0.998 13 T CA 0.312 62.487 62.100 0.125 0.000 1.162 13 T CB 0.594 69.546 68.868 0.140 0.000 0.947 13 T HN 0.087 nan 8.240 nan 0.000 0.536 14 E N 3.042 123.283 120.200 0.069 0.000 2.376 14 E HA 0.048 4.399 4.350 0.001 0.000 0.266 14 E C -0.548 176.068 176.600 0.027 0.000 1.009 14 E CA -0.074 56.347 56.400 0.034 0.000 0.902 14 E CB 0.379 30.096 29.700 0.029 0.000 0.972 14 E HN 0.511 nan 8.360 nan 0.000 0.439 15 I N 4.244 124.798 120.570 -0.027 0.000 2.321 15 I HA 0.128 4.299 4.170 0.001 0.000 0.291 15 I C 0.539 176.618 176.117 -0.064 0.000 0.998 15 I CA -0.304 60.958 61.300 -0.063 0.000 1.227 15 I CB 1.175 39.014 38.000 -0.268 0.000 1.368 15 I HN 0.473 nan 8.210 nan 0.000 0.466 16 E N 6.003 126.189 120.200 -0.023 0.000 2.115 16 E HA 0.082 4.433 4.350 0.001 0.000 0.282 16 E C -0.753 175.823 176.600 -0.039 0.000 0.987 16 E CA -0.765 55.617 56.400 -0.030 0.000 0.797 16 E CB 0.882 30.566 29.700 -0.026 0.000 1.086 16 E HN 0.447 nan 8.360 nan 0.000 0.397 17 D N 5.010 125.382 120.400 -0.047 0.000 2.346 17 D HA -0.006 4.635 4.640 0.001 0.000 0.260 17 D C 0.577 176.854 176.300 -0.039 0.000 1.252 17 D CA -0.107 53.867 54.000 -0.044 0.000 0.895 17 D CB 0.354 41.127 40.800 -0.045 0.000 1.097 17 D HN 0.598 nan 8.370 nan 0.000 0.489 18 I N 1.191 121.734 120.570 -0.045 0.000 3.889 18 I HA 0.486 4.656 4.170 0.001 0.000 0.332 18 I C 0.840 176.940 176.117 -0.029 0.000 1.493 18 I CA -0.469 60.803 61.300 -0.047 0.000 1.158 18 I CB -0.171 37.779 38.000 -0.083 0.000 1.117 18 I HN 0.414 nan 8.210 nan 0.000 0.411 19 G N 0.960 109.744 108.800 -0.026 0.000 2.856 19 G HA2 0.121 4.082 3.960 0.001 0.000 0.674 19 G HA3 0.121 4.082 3.960 0.001 0.000 0.674 19 G C 0.633 175.527 174.900 -0.010 0.000 1.519 19 G CA -0.255 44.836 45.100 -0.015 0.000 0.940 19 G HN 1.576 nan 8.290 nan 0.000 0.564 20 G N -0.948 107.851 108.800 -0.001 0.000 2.153 20 G HA2 0.359 4.319 3.960 0.001 0.000 0.252 20 G HA3 0.359 4.319 3.960 0.001 0.000 0.252 20 G C 2.009 176.896 174.900 -0.021 0.000 0.994 20 G CA 0.956 46.061 45.100 0.008 0.000 0.698 20 G HN 3.188 nan 8.290 nan 0.000 0.521 21 G N -1.591 107.194 108.800 -0.026 0.000 2.147 21 G HA2 -0.193 3.768 3.960 0.001 0.000 0.244 21 G HA3 -0.193 3.768 3.960 0.001 0.000 0.244 21 G C 0.253 175.118 174.900 -0.059 0.000 1.005 21 G CA 0.573 45.659 45.100 -0.023 0.000 0.713 21 G HN 1.319 nan 8.290 nan 0.000 0.515 22 L N -0.661 120.498 121.223 -0.106 0.000 2.325 22 L HA 0.712 5.053 4.340 0.001 0.000 0.278 22 L C 0.301 177.145 176.870 -0.043 0.000 1.023 22 L CA -0.715 54.028 54.840 -0.161 0.000 0.811 22 L CB 1.899 43.791 42.059 -0.279 0.000 1.249 22 L HN 0.069 nan 8.230 nan 0.000 0.431 23 K N 2.479 122.917 120.400 0.062 0.000 2.422 23 K HA 0.547 4.868 4.320 0.001 0.000 0.251 23 K C -1.072 175.681 176.600 0.255 0.000 0.933 23 K CA -0.713 55.640 56.287 0.109 0.000 0.798 23 K CB 2.895 35.425 32.500 0.051 0.000 1.238 23 K HN 0.399 nan 8.250 nan 0.000 0.428 24 R N 2.272 122.864 120.500 0.153 0.000 2.621 24 R HA 0.332 4.673 4.340 0.001 0.000 0.292 24 R C -1.275 175.152 176.300 0.212 0.000 0.969 24 R CA -0.428 55.767 56.100 0.159 0.000 0.887 24 R CB 1.817 32.071 30.300 -0.075 0.000 1.180 24 R HN 0.765 nan 8.270 nan 0.000 0.450 28 G N 1.155 110.049 108.800 0.157 0.000 2.378 28 G HA2 0.453 4.413 3.960 0.001 0.000 0.302 28 G HA3 0.453 4.413 3.960 0.001 0.000 0.302 28 G C -1.821 173.233 174.900 0.257 0.000 1.669 28 G CA -0.185 44.998 45.100 0.137 0.000 0.920 28 G HN 0.129 nan 8.290 nan 0.000 0.697 29 F N 0.466 120.425 119.950 0.015 0.000 2.693 29 F HA 0.856 5.383 4.527 0.001 0.000 0.309 29 F C -0.829 174.980 175.800 0.015 0.000 1.129 29 F CA -1.208 56.803 58.000 0.019 0.000 0.948 29 F CB 1.343 40.369 39.000 0.044 0.000 1.315 29 F HN 0.837 nan 8.300 nan 0.000 0.447 30 N N -0.462 118.259 118.700 0.034 0.000 3.379 30 N HA 0.224 4.965 4.740 0.001 0.000 0.350 30 N C 0.848 176.462 175.510 0.174 0.000 1.553 30 N CA -0.031 53.031 53.050 0.021 0.000 0.712 30 N CB -0.285 38.192 38.487 -0.017 0.000 1.880 30 N HN 0.904 nan 8.380 nan 0.000 0.648 31 H N -0.767 118.371 119.070 0.114 0.000 2.457 31 H HA -0.070 4.486 4.556 0.001 0.000 0.297 31 H C 0.466 175.853 175.328 0.098 0.000 1.092 31 H CA 2.037 58.152 56.048 0.112 0.000 1.309 31 H CB 0.153 29.953 29.762 0.064 0.000 1.382 31 H HN 0.869 nan 8.280 nan 0.000 0.535 32 E N -0.332 119.483 120.200 -0.642 0.000 2.539 32 E HA 0.264 4.614 4.350 0.001 0.000 0.215 32 E C 0.238 176.736 176.600 -0.170 0.000 0.965 32 E CA -0.381 55.725 56.400 -0.489 0.000 1.019 32 E CB 0.522 29.767 29.700 -0.758 0.000 1.059 32 E HN 0.247 nan 8.360 nan 0.000 0.496 36 V N -0.717 119.268 119.914 0.119 0.000 3.040 36 V HA 0.856 4.976 4.120 0.001 0.000 0.312 36 V C -0.417 175.694 176.094 0.029 0.000 1.115 36 V CA -1.011 61.355 62.300 0.109 0.000 0.998 36 V CB 2.062 33.978 31.823 0.156 0.000 1.042 36 V HN 0.976 nan 8.190 nan 0.000 0.433 37 K N 2.718 123.117 120.400 -0.001 0.000 2.274 37 K HA 0.634 4.955 4.320 0.001 0.000 0.262 37 K C -1.471 175.026 176.600 -0.172 0.000 0.961 37 K CA -0.771 55.412 56.287 -0.174 0.000 0.833 37 K CB 1.420 33.726 32.500 -0.324 0.000 1.102 37 K HN 0.738 nan 8.250 nan 0.000 0.436 38 I N 4.193 124.665 120.570 -0.163 0.000 2.362 38 I HA 0.270 4.441 4.170 0.001 0.000 0.289 38 I C -0.256 175.928 176.117 0.112 0.000 0.994 38 I CA -0.656 60.691 61.300 0.079 0.000 1.158 38 I CB 0.983 39.135 38.000 0.253 0.000 1.315 38 I HN 0.548 nan 8.210 nan 0.000 0.451 39 W N 5.734 127.153 121.300 0.198 0.000 2.331 39 W HA 0.352 5.013 4.660 0.001 0.000 0.306 39 W C -0.841 175.846 176.519 0.279 0.000 1.162 39 W CA -0.434 57.057 57.345 0.244 0.000 1.232 39 W CB 1.300 30.834 29.460 0.123 0.000 1.235 39 W HN 0.268 nan 8.180 nan 0.000 0.479 40 F N 2.700 122.812 119.950 0.269 0.000 2.405 40 F HA 0.130 4.657 4.527 0.001 0.000 0.355 40 F C 0.984 176.858 175.800 0.122 0.000 1.121 40 F CA -0.728 57.381 58.000 0.182 0.000 1.112 40 F CB 0.145 39.245 39.000 0.167 0.000 1.126 40 F HN 0.112 nan 8.300 nan 0.000 0.481 41 D N 2.680 123.201 120.400 0.203 0.000 2.390 41 D HA -0.004 4.636 4.640 0.001 0.000 0.236 41 D C 0.020 176.384 176.300 0.106 0.000 1.189 41 D CA 0.002 54.078 54.000 0.126 0.000 0.887 41 D CB 0.590 41.430 40.800 0.068 0.000 1.198 41 D HN 0.285 nan 8.370 nan 0.000 0.444 42 K N 0.389 120.823 120.400 0.056 0.000 2.466 42 K HA 0.317 4.637 4.320 0.001 0.000 0.278 42 K C 1.274 177.889 176.600 0.024 0.000 1.048 42 K CA 0.513 56.810 56.287 0.017 0.000 1.088 42 K CB -0.294 32.209 32.500 0.005 0.000 0.884 42 K HN 0.643 nan 8.250 nan 0.000 0.478 43 G N 0.990 109.797 108.800 0.011 0.000 2.184 43 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 43 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 43 G C 0.409 175.352 174.900 0.073 0.000 0.975 43 G CA 0.093 45.210 45.100 0.029 0.000 0.642 43 G HN 0.942 nan 8.290 nan 0.000 0.536 44 A N -0.189 122.696 122.820 0.108 0.000 2.406 44 A HA 0.643 4.964 4.320 0.001 0.000 0.243 44 A C 0.450 178.144 177.584 0.183 0.000 1.082 44 A CA 0.942 53.043 52.037 0.105 0.000 0.786 44 A CB 0.473 19.499 19.000 0.043 0.000 1.029 44 A HN 1.298 nan 8.150 nan 0.000 0.495 45 E N 0.286 120.555 120.200 0.115 0.000 2.314 45 E HA 0.533 4.884 4.350 0.001 0.000 0.272 45 E C -0.292 176.355 176.600 0.078 0.000 0.884 45 E CA -0.722 55.781 56.400 0.172 0.000 0.753 45 E CB 1.750 31.537 29.700 0.144 0.000 1.213 45 E HN 0.771 nan 8.360 nan 0.000 0.432 46 G N 3.788 112.661 108.800 0.121 0.000 2.475 46 G HA2 0.296 4.256 3.960 0.001 0.000 0.322 46 G HA3 0.296 4.256 3.960 0.001 0.000 0.322 46 G C -0.566 174.251 174.900 -0.139 0.000 1.044 46 G CA -0.520 44.490 45.100 -0.150 0.000 1.047 46 G HN 0.450 nan 8.290 nan 0.000 0.436 47 Y N 1.130 121.441 120.300 0.018 0.000 3.059 47 Y HA 0.087 4.638 4.550 0.001 0.000 0.343 47 Y C 0.686 176.613 175.900 0.044 0.000 1.273 47 Y CA -1.192 56.907 58.100 -0.001 0.000 1.572 47 Y CB -0.359 38.063 38.460 -0.062 0.000 1.228 47 Y HN 0.237 nan 8.280 nan 0.000 0.610 48 V N 5.491 125.505 119.914 0.168 0.000 2.715 48 V HA 0.268 4.388 4.120 0.001 0.000 0.299 48 V C 0.357 176.563 176.094 0.186 0.000 1.054 48 V CA 0.132 62.499 62.300 0.111 0.000 1.077 48 V CB 0.170 32.029 31.823 0.059 0.000 0.972 48 V HN 1.096 nan 8.190 nan 0.000 0.484 49 H N 2.084 121.090 119.070 -0.106 0.000 2.951 49 H HA 0.714 5.270 4.556 0.001 0.000 0.292 49 H C -1.289 173.954 175.328 -0.142 0.000 1.412 49 H CA -0.415 55.594 56.048 -0.066 0.000 1.206 49 H CB 1.268 31.055 29.762 0.041 0.000 1.862 49 H HN 0.839 nan 8.280 nan 0.000 0.502 50 A N 1.527 124.229 122.820 -0.197 0.000 2.515 50 A HA 0.851 5.171 4.320 0.001 0.000 0.296 50 A C -1.484 176.033 177.584 -0.113 0.000 1.094 50 A CA -0.285 51.615 52.037 -0.228 0.000 0.718 50 A CB 1.933 20.929 19.000 -0.006 0.000 1.307 50 A HN 1.270 nan 8.150 nan 0.000 0.408 51 H N -1.960 117.160 119.070 0.083 0.000 3.003 51 H HA 0.519 5.075 4.556 0.001 0.000 0.327 51 H C 0.480 175.724 175.328 -0.141 0.000 1.353 51 H CA -0.420 55.684 56.048 0.093 0.000 1.142 51 H CB 0.479 30.365 29.762 0.206 0.000 1.864 51 H HN 0.622 nan 8.280 nan 0.000 0.529 52 R N -0.284 120.156 120.500 -0.101 0.000 2.092 52 R HA -0.037 4.303 4.340 0.001 0.000 0.231 52 R C -0.429 175.718 176.300 -0.255 0.000 1.119 52 R CA 0.747 56.506 56.100 -0.568 0.000 0.970 52 R CB -0.963 29.122 30.300 -0.358 0.000 0.864 52 R HN 0.586 nan 8.270 nan 0.000 0.440 53 H N 1.852 120.870 119.070 -0.087 0.000 3.094 53 H HA 0.055 4.611 4.556 0.001 0.000 0.320 53 H C 0.024 175.403 175.328 0.084 0.000 1.000 53 H CA 0.299 56.313 56.048 -0.057 0.000 1.413 53 H CB 0.398 30.015 29.762 -0.241 0.000 1.405 53 H HN 0.120 nan 8.280 nan 0.000 0.586 54 S N 2.074 117.882 115.700 0.182 0.000 2.579 54 S HA 0.072 4.543 4.470 0.001 0.000 0.275 54 S C 0.218 174.938 174.600 0.200 0.000 1.345 54 S CA -0.434 57.878 58.200 0.188 0.000 1.031 54 S CB 0.599 63.907 63.200 0.180 0.000 0.892 54 S HN 0.651 nan 8.310 nan 0.000 0.529 55 Q N 1.598 121.471 119.800 0.122 0.000 2.305 55 Q HA 0.594 4.935 4.340 0.001 0.000 0.271 55 Q C -2.059 173.893 176.000 -0.079 0.000 1.046 55 Q CA -0.543 55.206 55.803 -0.090 0.000 0.798 55 Q CB 1.386 30.055 28.738 -0.114 0.000 1.286 55 Q HN 0.477 nan 8.270 nan 0.000 0.435 56 V N 2.238 122.012 119.914 -0.234 0.000 2.588 56 V HA 0.632 4.753 4.120 0.001 0.000 0.304 56 V C -0.645 175.189 176.094 -0.433 0.000 1.042 56 V CA -0.581 61.579 62.300 -0.233 0.000 0.877 56 V CB 2.056 33.790 31.823 -0.147 0.000 0.996 56 V HN 0.778 nan 8.190 nan 0.000 0.425 57 S N 2.684 118.012 115.700 -0.619 0.000 2.542 57 S HA 0.757 5.228 4.470 0.001 0.000 0.293 57 S C -1.712 172.615 174.600 -0.454 0.000 1.089 57 S CA -0.494 57.243 58.200 -0.771 0.000 0.961 57 S CB 1.791 63.991 63.200 -1.666 0.000 1.062 57 S HN 0.678 nan 8.310 nan 0.000 0.483 58 Y N 1.949 122.006 120.300 -0.404 0.000 2.391 58 Y HA 0.598 5.149 4.550 0.001 0.000 0.341 58 Y C -1.170 174.592 175.900 -0.229 0.000 0.965 58 Y CA -0.837 57.113 58.100 -0.250 0.000 1.067 58 Y CB 1.008 39.354 38.460 -0.190 0.000 1.199 58 Y HN 0.376 nan 8.280 nan 0.000 0.450 59 V N 7.809 127.221 119.914 -0.837 0.000 2.348 59 V HA 0.123 4.244 4.120 0.001 0.000 0.270 59 V C 0.662 176.293 176.094 -0.770 0.000 1.037 59 V CA -0.212 61.697 62.300 -0.652 0.000 0.872 59 V CB 0.452 32.051 31.823 -0.373 0.000 1.002 59 V HN 0.933 nan 8.190 nan 0.000 0.464 60 V N 3.949 123.608 119.914 -0.424 0.000 2.283 60 V HA -0.017 4.104 4.120 0.001 0.000 0.243 60 V C 0.866 176.894 176.094 -0.110 0.000 1.039 60 V CA 1.736 63.922 62.300 -0.190 0.000 1.016 60 V CB -0.299 31.484 31.823 -0.066 0.000 0.650 60 V HN 1.071 nan 8.190 nan 0.000 0.449 61 E N -1.669 118.502 120.200 -0.049 0.000 2.388 61 E HA 0.540 4.891 4.350 0.001 0.000 0.280 61 E C -0.414 176.225 176.600 0.065 0.000 1.019 61 E CA -0.179 56.221 56.400 0.001 0.000 0.806 61 E CB 1.984 31.690 29.700 0.011 0.000 1.246 61 E HN 0.469 nan 8.360 nan 0.000 0.443 62 G N 1.057 109.861 108.800 0.007 0.000 2.408 62 G HA2 0.022 3.982 3.960 0.001 0.000 0.682 62 G HA3 0.022 3.982 3.960 0.001 0.000 0.682 62 G C -1.517 173.294 174.900 -0.148 0.000 1.303 62 G CA -0.814 44.222 45.100 -0.107 0.000 0.966 62 G HN 0.471 nan 8.290 nan 0.000 0.560 63 E N -0.285 119.710 120.200 -0.341 0.000 2.145 63 E HA 0.594 4.944 4.350 0.001 0.000 0.270 63 E C -1.119 175.141 176.600 -0.566 0.000 0.906 63 E CA -0.314 55.907 56.400 -0.298 0.000 0.761 63 E CB 1.553 31.106 29.700 -0.246 0.000 1.116 63 E HN 0.281 nan 8.360 nan 0.000 0.408 64 F N 1.878 121.679 119.950 -0.249 0.000 2.444 64 F HA 0.210 4.738 4.527 0.001 0.000 0.342 64 F C 0.627 176.303 175.800 -0.207 0.000 1.121 64 F CA -0.836 56.996 58.000 -0.280 0.000 0.997 64 F CB 1.114 39.957 39.000 -0.260 0.000 1.130 64 F HN 0.276 nan 8.300 nan 0.000 0.454 65 H N 3.620 122.699 119.070 0.015 0.000 2.846 65 H HA 0.358 4.914 4.556 0.001 0.000 0.278 65 H C -0.483 174.827 175.328 -0.031 0.000 1.117 65 H CA -0.265 55.776 56.048 -0.011 0.000 1.406 65 H CB 0.585 30.336 29.762 -0.019 0.000 1.445 65 H HN 0.219 nan 8.280 nan 0.000 0.469 66 V N 4.209 124.124 119.914 0.001 0.000 2.417 66 V HA 0.100 4.220 4.120 0.001 0.000 0.291 66 V C 0.538 176.531 176.094 -0.169 0.000 1.024 66 V CA -0.974 61.206 62.300 -0.201 0.000 0.861 66 V CB 1.760 33.244 31.823 -0.564 0.000 0.985 66 V HN 0.629 nan 8.190 nan 0.000 0.436 67 N N 4.363 122.983 118.700 -0.134 0.000 2.422 67 N HA 0.448 5.189 4.740 0.001 0.000 0.266 67 N C -1.198 174.267 175.510 -0.075 0.000 1.007 67 N CA -0.145 52.859 53.050 -0.077 0.000 0.941 67 N CB 1.680 40.152 38.487 -0.025 0.000 1.115 67 N HN 0.375 nan 8.380 nan 0.000 0.492 68 V N 3.480 123.356 119.914 -0.062 0.000 2.443 68 V HA 0.250 4.371 4.120 0.001 0.000 0.293 68 V C 0.035 176.116 176.094 -0.022 0.000 1.021 68 V CA -0.716 61.570 62.300 -0.024 0.000 0.848 68 V CB 1.216 33.015 31.823 -0.040 0.000 0.998 68 V HN 0.817 nan 8.190 nan 0.000 0.424 69 D N 4.081 124.476 120.400 -0.008 0.000 2.772 69 D HA -0.177 4.464 4.640 0.001 0.000 0.233 69 D C 1.329 177.623 176.300 -0.009 0.000 1.143 69 D CA 2.221 56.214 54.000 -0.012 0.000 0.700 69 D CB -1.066 39.720 40.800 -0.024 0.000 1.076 69 D HN 1.516 nan 8.370 nan 0.000 0.430 70 G N -2.409 106.386 108.800 -0.007 0.000 2.234 70 G HA2 -0.317 3.644 3.960 0.001 0.000 0.260 70 G HA3 -0.317 3.644 3.960 0.001 0.000 0.260 70 G C 0.455 175.346 174.900 -0.015 0.000 0.987 70 G CA 0.335 45.430 45.100 -0.009 0.000 0.625 70 G HN 0.924 nan 8.290 nan 0.000 0.532 71 V N 2.623 122.526 119.914 -0.019 0.000 2.583 71 V HA 0.560 4.681 4.120 0.001 0.000 0.287 71 V C 0.764 176.839 176.094 -0.032 0.000 1.051 71 V CA -0.268 62.020 62.300 -0.021 0.000 1.010 71 V CB 1.574 33.388 31.823 -0.015 0.000 0.988 71 V HN 0.290 nan 8.190 nan 0.000 0.478 72 I N 4.906 125.456 120.570 -0.032 0.000 2.436 72 I HA 0.562 4.732 4.170 0.001 0.000 0.289 72 I C -0.234 175.865 176.117 -0.029 0.000 1.010 72 I CA -0.640 60.637 61.300 -0.039 0.000 1.098 72 I CB 1.889 39.860 38.000 -0.048 0.000 1.266 72 I HN 0.605 nan 8.210 nan 0.000 0.434 73 K N 4.511 124.899 120.400 -0.020 0.000 2.469 73 K HA 0.570 4.891 4.320 0.001 0.000 0.254 73 K C -1.194 175.435 176.600 0.049 0.000 0.939 73 K CA -0.807 55.483 56.287 0.005 0.000 0.812 73 K CB 3.336 35.834 32.500 -0.002 0.000 1.301 73 K HN 0.230 nan 8.250 nan 0.000 0.433 74 V N 3.887 123.846 119.914 0.076 0.000 2.432 74 V HA 0.279 4.399 4.120 0.001 0.000 0.271 74 V C -0.145 175.984 176.094 0.059 0.000 1.046 74 V CA -0.459 61.908 62.300 0.112 0.000 0.945 74 V CB 0.251 32.146 31.823 0.120 0.000 0.992 74 V HN 0.498 nan 8.190 nan 0.000 0.471 75 L N 4.518 125.778 121.223 0.063 0.000 2.346 75 L HA 0.692 5.032 4.340 0.001 0.000 0.276 75 L C 0.123 177.035 176.870 0.069 0.000 1.006 75 L CA -0.071 54.804 54.840 0.057 0.000 0.817 75 L CB 2.206 44.299 42.059 0.057 0.000 1.272 75 L HN 0.690 nan 8.230 nan 0.000 0.421 76 T N 0.993 115.561 114.554 0.025 0.000 2.773 76 T HA 0.669 5.020 4.350 0.001 0.000 0.278 76 T C -0.469 174.202 174.700 -0.048 0.000 1.011 76 T CA -0.261 61.843 62.100 0.007 0.000 1.014 76 T CB 1.639 70.501 68.868 -0.010 0.000 1.293 76 T HN 0.665 nan 8.240 nan 0.000 0.554 77 A N -0.003 122.781 122.820 -0.060 0.000 2.580 77 A HA 0.457 4.778 4.320 0.001 0.000 0.244 77 A C 1.520 179.026 177.584 -0.132 0.000 1.045 77 A CA 0.957 52.920 52.037 -0.122 0.000 0.761 77 A CB -1.450 17.516 19.000 -0.057 0.000 0.962 77 A HN 2.024 nan 8.150 nan 0.000 0.512 78 G N 2.220 110.845 108.800 -0.292 0.000 2.194 78 G HA2 -0.164 3.796 3.960 0.001 0.000 0.236 78 G HA3 -0.164 3.796 3.960 0.001 0.000 0.236 78 G C -0.113 174.763 174.900 -0.039 0.000 0.987 78 G CA 0.283 45.336 45.100 -0.079 0.000 0.635 78 G HN 0.797 nan 8.290 nan 0.000 0.520 79 D N 0.513 120.823 120.400 -0.150 0.000 2.387 79 D HA 0.724 5.364 4.640 0.001 0.000 0.255 79 D C 0.580 176.861 176.300 -0.032 0.000 1.081 79 D CA 0.659 54.640 54.000 -0.031 0.000 0.994 79 D CB 1.677 42.474 40.800 -0.005 0.000 1.127 79 D HN 0.650 nan 8.370 nan 0.000 0.513 80 S N -0.758 114.985 115.700 0.071 0.000 2.607 80 S HA 0.810 5.281 4.470 0.001 0.000 0.273 80 S C -1.035 173.679 174.600 0.190 0.000 1.148 80 S CA -0.974 57.272 58.200 0.076 0.000 0.833 80 S CB 1.360 64.608 63.200 0.080 0.000 1.130 80 S HN 0.409 nan 8.310 nan 0.000 0.470 81 F N -0.987 118.958 119.950 -0.009 0.000 2.613 81 F HA 0.909 5.436 4.527 0.001 0.000 0.314 81 F C -1.371 174.475 175.800 0.077 0.000 1.075 81 F CA -1.744 56.269 58.000 0.021 0.000 0.945 81 F CB 1.107 40.094 39.000 -0.021 0.000 1.310 81 F HN 0.656 nan 8.300 nan 0.000 0.467 82 F N 2.348 122.346 119.950 0.081 0.000 2.507 82 F HA 0.750 5.278 4.527 0.001 0.000 0.328 82 F C -1.838 173.980 175.800 0.030 0.000 1.136 82 F CA -1.739 56.247 58.000 -0.023 0.000 0.930 82 F CB 1.727 40.708 39.000 -0.032 0.000 1.166 82 F HN 0.422 nan 8.300 nan 0.000 0.436 83 V N 7.990 127.637 119.914 -0.445 0.000 2.311 83 V HA 0.379 4.499 4.120 0.001 0.000 0.275 83 V C -2.161 173.499 176.094 -0.724 0.000 1.022 83 V CA -1.924 60.026 62.300 -0.584 0.000 0.830 83 V CB 0.733 32.239 31.823 -0.528 0.000 1.012 83 V HN 0.640 nan 8.190 nan 0.000 0.452 84 P HA 0.145 nan 4.420 nan 0.000 0.269 84 P C -2.581 174.616 177.300 -0.172 0.000 1.217 84 P CA -0.981 61.869 63.100 -0.416 0.000 0.783 84 P CB -0.248 31.278 31.700 -0.291 0.000 0.898 85 P HA -0.057 nan 4.420 nan 0.000 0.265 85 P C -0.244 177.006 177.300 -0.083 0.000 1.187 85 P CA 0.789 63.809 63.100 -0.134 0.000 0.766 85 P CB -0.283 31.321 31.700 -0.160 0.000 0.820 86 H N -2.252 116.841 119.070 0.038 0.000 3.395 86 H HA -0.155 4.401 4.556 0.001 0.000 0.222 86 H C 0.003 175.321 175.328 -0.018 0.000 1.099 86 H CA 0.049 56.105 56.048 0.014 0.000 1.182 86 H CB -2.040 27.733 29.762 0.018 0.000 1.188 86 H HN 0.116 nan 8.280 nan 0.000 0.317 87 V N 1.478 121.408 119.914 0.026 0.000 2.607 87 V HA 0.080 4.201 4.120 0.001 0.000 0.289 87 V C 0.864 176.973 176.094 0.026 0.000 1.053 87 V CA -0.379 61.919 62.300 -0.003 0.000 0.996 87 V CB 1.367 33.143 31.823 -0.078 0.000 0.995 87 V HN 0.191 nan 8.190 nan 0.000 0.476 88 D N 3.887 124.305 120.400 0.029 0.000 2.424 88 D HA 0.299 4.939 4.640 0.001 0.000 0.244 88 D C -0.119 176.236 176.300 0.092 0.000 1.134 88 D CA 0.575 54.595 54.000 0.033 0.000 0.881 88 D CB 0.302 41.112 40.800 0.016 0.000 1.191 88 D HN 0.842 nan 8.370 nan 0.000 0.445 89 H N -0.629 118.388 119.070 -0.090 0.000 3.068 89 H HA 0.665 5.221 4.556 0.001 0.000 0.342 89 H C -0.825 174.523 175.328 0.034 0.000 1.284 89 H CA -1.059 54.955 56.048 -0.055 0.000 1.181 89 H CB 1.005 30.734 29.762 -0.054 0.000 1.898 89 H HN 0.479 nan 8.280 nan 0.000 0.540 90 G N -0.320 108.475 108.800 -0.008 0.000 2.559 90 G HA2 0.712 4.672 3.960 0.001 0.000 0.291 90 G HA3 0.712 4.672 3.960 0.001 0.000 0.291 90 G C -1.966 172.955 174.900 0.036 0.000 1.424 90 G CA -0.318 44.791 45.100 0.015 0.000 0.786 90 G HN 0.977 nan 8.290 nan 0.000 0.485 91 A N -0.590 122.301 122.820 0.117 0.000 2.488 91 A HA 0.763 5.083 4.320 0.001 0.000 0.295 91 A C -1.290 176.464 177.584 0.284 0.000 1.045 91 A CA -0.475 51.655 52.037 0.155 0.000 0.703 91 A CB 1.893 20.970 19.000 0.128 0.000 1.271 91 A HN 1.454 nan 8.150 nan 0.000 0.400 92 V N 0.737 120.782 119.914 0.218 0.000 2.513 92 V HA 0.505 4.626 4.120 0.001 0.000 0.299 92 V C -0.345 175.746 176.094 -0.005 0.000 1.035 92 V CA -0.495 61.917 62.300 0.187 0.000 0.889 92 V CB 1.621 33.547 31.823 0.170 0.000 0.988 92 V HN 1.073 nan 8.190 nan 0.000 0.440 93 C N 7.834 127.106 119.300 -0.047 0.000 2.492 93 C HA 0.487 4.947 4.460 0.001 0.000 0.284 93 C C -1.090 173.730 174.990 -0.283 0.000 1.082 93 C CA -1.579 57.172 59.018 -0.445 0.000 1.555 93 C CB 0.359 27.750 27.740 -0.581 0.000 1.798 93 C HN 0.790 nan 8.230 nan 0.000 0.413 94 P HA -0.112 nan 4.420 nan 0.000 0.216 94 P C 1.514 178.721 177.300 -0.156 0.000 1.150 94 P CA 2.113 65.107 63.100 -0.177 0.000 0.837 94 P CB 0.021 31.607 31.700 -0.191 0.000 0.786 95 T N -5.354 109.062 114.554 -0.230 0.000 3.081 95 T HA 0.429 4.779 4.350 0.001 0.000 0.250 95 T C 0.934 175.556 174.700 -0.130 0.000 1.100 95 T CA 0.204 62.207 62.100 -0.162 0.000 1.038 95 T CB -0.743 68.020 68.868 -0.175 0.000 0.962 95 T HN 0.317 nan 8.240 nan 0.000 0.516 96 G N -0.617 108.089 108.800 -0.156 0.000 2.733 96 G HA2 0.426 4.387 3.960 0.001 0.000 0.686 96 G HA3 0.426 4.387 3.960 0.001 0.000 0.686 96 G C -0.055 174.790 174.900 -0.092 0.000 1.373 96 G CA -0.709 44.361 45.100 -0.051 0.000 0.838 96 G HN 1.727 nan 8.290 nan 0.000 0.588 97 G N -0.921 107.910 108.800 0.052 0.000 2.352 97 G HA2 0.588 4.548 3.960 0.001 0.000 0.283 97 G HA3 0.588 4.548 3.960 0.001 0.000 0.283 97 G C -1.396 173.644 174.900 0.233 0.000 1.308 97 G CA -0.121 45.020 45.100 0.068 0.000 0.892 97 G HN 1.619 nan 8.290 nan 0.000 0.504 98 I N 0.285 120.984 120.570 0.215 0.000 2.644 98 I HA 0.530 4.701 4.170 0.001 0.000 0.291 98 I C -0.560 175.481 176.117 -0.126 0.000 1.180 98 I CA -0.598 60.693 61.300 -0.016 0.000 1.040 98 I CB 2.264 40.126 38.000 -0.230 0.000 1.255 98 I HN 0.402 nan 8.210 nan 0.000 0.422 99 L N 5.950 127.047 121.223 -0.210 0.000 2.341 99 L HA 0.634 4.974 4.340 0.001 0.000 0.267 99 L C -0.828 175.923 176.870 -0.198 0.000 1.009 99 L CA -0.883 53.775 54.840 -0.303 0.000 0.819 99 L CB 2.606 44.467 42.059 -0.329 0.000 1.323 99 L HN 0.445 nan 8.230 nan 0.000 0.425 100 I N 1.718 122.195 120.570 -0.156 0.000 2.362 100 I HA 0.246 4.417 4.170 0.001 0.000 0.289 100 I C -0.974 175.043 176.117 -0.166 0.000 0.994 100 I CA -0.482 60.751 61.300 -0.111 0.000 1.158 100 I CB 1.637 39.611 38.000 -0.044 0.000 1.315 100 I HN 0.405 nan 8.210 nan 0.000 0.451 101 D N 4.564 124.876 120.400 -0.148 0.000 2.256 101 D HA 0.338 4.978 4.640 0.001 0.000 0.240 101 D C -0.147 175.913 176.300 -0.399 0.000 1.062 101 D CA -0.051 53.769 54.000 -0.300 0.000 0.832 101 D CB 2.053 42.779 40.800 -0.123 0.000 1.135 101 D HN 0.514 nan 8.370 nan 0.000 0.484 102 T N -0.481 113.732 114.554 -0.569 0.000 2.829 102 T HA 0.719 5.070 4.350 0.001 0.000 0.280 102 T C -0.662 173.677 174.700 -0.601 0.000 0.999 102 T CA -0.722 61.127 62.100 -0.417 0.000 0.983 102 T CB 0.546 69.278 68.868 -0.226 0.000 0.968 102 T HN 0.060 nan 8.240 nan 0.000 0.446 103 F N 1.360 121.295 119.950 -0.025 0.000 2.540 103 F HA 0.655 5.182 4.527 0.001 0.000 0.317 103 F C 0.552 176.342 175.800 -0.017 0.000 1.104 103 F CA -0.917 57.060 58.000 -0.037 0.000 0.913 103 F CB 2.505 41.427 39.000 -0.130 0.000 1.170 103 F HN 0.658 nan 8.300 nan 0.000 0.450 104 S N 4.879 120.682 115.700 0.171 0.000 2.449 104 S HA 0.565 5.035 4.470 0.001 0.000 0.310 104 S C -2.444 172.221 174.600 0.109 0.000 1.096 104 S CA -1.796 56.462 58.200 0.098 0.000 1.095 104 S CB 0.737 63.958 63.200 0.035 0.000 1.007 104 S HN 0.283 nan 8.310 nan 0.000 0.474 105 P HA 0.014 nan 4.420 nan 0.000 0.272 105 P C -0.327 177.053 177.300 0.134 0.000 1.225 105 P CA -0.107 63.034 63.100 0.068 0.000 0.800 105 P CB 0.153 31.868 31.700 0.025 0.000 0.894 106 A N 1.770 124.641 122.820 0.084 0.000 2.448 106 A HA 0.087 4.407 4.320 0.001 0.000 0.239 106 A C 0.681 178.203 177.584 -0.104 0.000 1.080 106 A CA -0.092 51.971 52.037 0.044 0.000 0.779 106 A CB -0.163 18.899 19.000 0.104 0.000 1.026 106 A HN 0.344 nan 8.150 nan 0.000 0.499 107 R N 1.240 121.480 120.500 -0.434 0.000 2.325 107 R HA 0.047 4.388 4.340 0.001 0.000 0.323 107 R C 0.841 176.810 176.300 -0.552 0.000 1.177 107 R CA 0.187 55.749 56.100 -0.897 0.000 1.018 107 R CB 0.199 29.424 30.300 -1.791 0.000 1.070 107 R HN 1.005 nan 8.270 nan 0.000 0.495 108 E N 2.083 122.110 120.200 -0.288 0.000 2.265 108 E HA -0.188 4.162 4.350 0.001 0.000 0.196 108 E C 0.277 176.782 176.600 -0.158 0.000 0.996 108 E CA 1.474 57.781 56.400 -0.154 0.000 0.832 108 E CB 0.357 30.029 29.700 -0.047 0.000 0.756 108 E HN 0.469 nan 8.360 nan 0.000 0.491 109 D N -0.060 120.193 120.400 -0.245 0.000 2.350 109 D HA -0.170 4.471 4.640 0.001 0.000 0.216 109 D C 0.871 177.232 176.300 0.101 0.000 0.968 109 D CA 0.498 54.433 54.000 -0.109 0.000 0.894 109 D CB -0.291 40.423 40.800 -0.143 0.000 0.909 109 D HN 0.278 nan 8.370 nan 0.000 0.520 110 F N 0.651 120.479 119.950 -0.204 0.000 2.695 110 F HA 0.245 4.772 4.527 0.001 0.000 0.303 110 F C 0.905 176.575 175.800 -0.218 0.000 1.091 110 F CA -0.996 56.886 58.000 -0.196 0.000 1.300 110 F CB -0.203 38.658 39.000 -0.232 0.000 1.071 110 F HN -0.233 nan 8.300 nan 0.000 0.578 111 V N 0.000 119.878 119.914 -0.060 0.000 2.409 111 V HA 0.000 4.120 4.120 0.001 0.000 0.244 111 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 111 V CB 0.000 31.718 31.823 -0.175 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556