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 2b12_1_B DATA FIRST_RESID -4 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMAYGGL KKEKDRNDLI DATA SEQUENCE TYLKKACE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.736 174.700 0.060 0.000 1.109 -4 T CA 0.000 62.141 62.100 0.068 0.000 1.349 -4 T CB 0.000 68.961 68.868 0.155 0.000 0.612 -3 E N 0.895 121.160 120.200 0.109 0.000 2.031 -3 E HA -0.034 4.316 4.350 0.001 0.000 0.193 -3 E C 0.744 177.415 176.600 0.117 0.000 0.994 -3 E CA 0.880 57.339 56.400 0.099 0.000 0.800 -3 E CB -0.342 29.425 29.700 0.111 0.000 0.752 -3 E HN 0.597 nan 8.360 nan 0.000 0.447 -2 F N 1.447 121.411 119.950 0.023 0.000 2.429 -2 F HA 0.237 4.764 4.527 0.000 0.000 0.348 -2 F C 0.808 176.617 175.800 0.015 0.000 1.109 -2 F CA -0.660 57.355 58.000 0.025 0.000 1.232 -2 F CB 0.780 39.802 39.000 0.036 0.000 1.157 -2 F HN -0.297 nan 8.300 nan 0.000 0.564 -1 K N 3.804 123.794 120.400 -0.683 0.000 3.844 -1 K HA 0.713 5.034 4.320 0.001 0.000 0.187 -1 K C -0.901 175.037 176.600 -1.104 0.000 1.145 -1 K CA -0.094 55.775 56.287 -0.697 0.000 1.712 -1 K CB -0.282 32.033 32.500 -0.308 0.000 2.385 -1 K HN 0.732 nan 8.250 nan 0.000 0.570 0 A N 0.498 122.980 122.820 -0.564 0.000 2.483 0 A HA 0.484 4.804 4.320 0.001 0.000 0.298 0 A C -0.035 177.471 177.584 -0.130 0.000 1.052 0 A CA -0.186 51.636 52.037 -0.358 0.000 0.978 0 A CB 0.404 19.253 19.000 -0.252 0.000 1.506 0 A HN 0.450 nan 8.150 nan 0.000 0.388 1 G N 0.949 109.732 108.800 -0.029 0.000 2.508 1 G HA2 0.531 4.492 3.960 0.001 0.000 0.278 1 G HA3 0.531 4.492 3.960 0.001 0.000 0.278 1 G C 0.540 175.458 174.900 0.031 0.000 1.389 1 G CA 0.267 45.374 45.100 0.011 0.000 1.050 1 G HN 1.816 nan 8.290 nan 0.000 0.522 2 S N -0.844 114.878 115.700 0.037 0.000 2.505 2 S HA 0.428 4.899 4.470 0.001 0.000 0.276 2 S C 1.289 175.935 174.600 0.077 0.000 1.274 2 S CA 0.165 58.392 58.200 0.044 0.000 1.053 2 S CB 1.484 64.703 63.200 0.032 0.000 0.919 2 S HN 1.129 nan 8.310 nan 0.000 0.490 3 A N 3.868 126.744 122.820 0.094 0.000 2.070 3 A HA -0.109 4.211 4.320 0.001 0.000 0.220 3 A C 2.255 179.948 177.584 0.181 0.000 1.159 3 A CA 1.265 53.399 52.037 0.162 0.000 0.656 3 A CB -0.509 18.572 19.000 0.134 0.000 0.800 3 A HN 0.945 nan 8.150 nan 0.000 0.453 4 K N -0.060 120.402 120.400 0.103 0.000 2.167 4 K HA -0.036 4.284 4.320 0.001 0.000 0.203 4 K C 1.697 178.313 176.600 0.027 0.000 1.052 4 K CA 1.480 57.809 56.287 0.071 0.000 0.956 4 K CB -0.209 32.322 32.500 0.050 0.000 0.735 4 K HN 0.362 nan 8.250 nan 0.000 0.451 5 K N 0.902 121.318 120.400 0.028 0.000 2.296 5 K HA 0.011 4.332 4.320 0.001 0.000 0.200 5 K C 2.014 178.605 176.600 -0.015 0.000 1.048 5 K CA 0.833 57.125 56.287 0.009 0.000 0.966 5 K CB -0.104 32.409 32.500 0.021 0.000 0.754 5 K HN 0.341 nan 8.250 nan 0.000 0.466 6 G N -0.231 108.565 108.800 -0.006 0.000 2.572 6 G HA2 -0.118 3.842 3.960 0.001 0.000 0.216 6 G HA3 -0.118 3.842 3.960 0.001 0.000 0.216 6 G C 1.366 176.033 174.900 -0.389 0.000 1.133 6 G CA 0.619 45.687 45.100 -0.053 0.000 0.791 6 G HN 0.335 nan 8.290 nan 0.000 0.538 7 A N 1.027 123.574 122.820 -0.456 0.000 1.898 7 A HA 0.033 4.354 4.320 0.001 0.000 0.214 7 A C 2.584 179.970 177.584 -0.330 0.000 1.183 7 A CA 2.251 53.850 52.037 -0.730 0.000 0.622 7 A CB -0.853 17.997 19.000 -0.250 0.000 0.824 7 A HN 0.418 nan 8.150 nan 0.000 0.444 8 T N -2.535 111.926 114.554 -0.155 0.000 3.072 8 T HA 0.037 4.388 4.350 0.001 0.000 0.266 8 T C 1.533 176.209 174.700 -0.041 0.000 1.127 8 T CA 0.908 62.969 62.100 -0.065 0.000 1.107 8 T CB -0.128 68.720 68.868 -0.032 0.000 0.910 8 T HN 0.064 nan 8.240 nan 0.000 0.513 9 L N -0.275 120.910 121.223 -0.063 0.000 2.095 9 L HA 0.351 4.691 4.340 0.001 0.000 0.204 9 L C 2.036 178.894 176.870 -0.020 0.000 1.080 9 L CA 0.873 55.694 54.840 -0.031 0.000 0.759 9 L CB -1.334 40.706 42.059 -0.031 0.000 0.914 9 L HN 0.259 nan 8.230 nan 0.000 0.439 10 F N 0.906 120.744 119.950 -0.187 0.000 2.098 10 F HA -0.159 4.368 4.527 0.001 0.000 0.294 10 F C 2.587 178.338 175.800 -0.083 0.000 1.107 10 F CA 1.696 59.612 58.000 -0.140 0.000 1.234 10 F CB -0.266 38.610 39.000 -0.207 0.000 1.002 10 F HN 0.034 nan 8.300 nan 0.000 0.472 11 K N -1.118 119.413 120.400 0.218 0.000 2.228 11 K HA -0.228 4.092 4.320 0.001 0.000 0.205 11 K C 1.992 178.649 176.600 0.095 0.000 1.045 11 K CA 1.902 58.274 56.287 0.142 0.000 0.931 11 K CB -0.320 32.209 32.500 0.048 0.000 0.727 11 K HN 0.367 nan 8.250 nan 0.000 0.458 12 T N -0.954 113.633 114.554 0.055 0.000 3.056 12 T HA 0.133 4.483 4.350 0.001 0.000 0.241 12 T C 1.375 176.086 174.700 0.017 0.000 1.006 12 T CA -0.034 62.086 62.100 0.033 0.000 1.115 12 T CB 0.202 69.083 68.868 0.022 0.000 0.939 12 T HN 0.122 nan 8.240 nan 0.000 0.462 13 R N -0.017 120.472 120.500 -0.018 0.000 2.312 13 R HA 0.410 4.751 4.340 0.001 0.000 0.205 13 R C 1.422 177.602 176.300 -0.201 0.000 0.904 13 R CA 0.171 56.248 56.100 -0.037 0.000 1.052 13 R CB -0.837 29.486 30.300 0.037 0.000 1.014 13 R HN 0.431 nan 8.270 nan 0.000 0.503 14 C N -1.025 118.080 119.300 -0.324 0.000 3.913 14 C HA 0.279 4.739 4.460 0.001 0.000 0.535 14 C C 2.016 176.866 174.990 -0.234 0.000 1.470 14 C CA -0.552 58.147 59.018 -0.531 0.000 2.358 14 C CB -0.214 26.754 27.740 -1.287 0.000 3.527 14 C HN 0.234 nan 8.230 nan 0.000 0.611 15 L N 3.027 124.303 121.223 0.089 0.000 2.353 15 L HA -0.126 4.214 4.340 0.001 0.000 0.220 15 L C 2.609 179.583 176.870 0.173 0.000 1.133 15 L CA 1.934 56.998 54.840 0.372 0.000 0.798 15 L CB -0.717 41.570 42.059 0.379 0.000 0.922 15 L HN 0.609 nan 8.230 nan 0.000 0.445 16 Q N -2.322 117.521 119.800 0.072 0.000 2.435 16 Q HA -0.092 4.249 4.340 0.001 0.000 0.207 16 Q C 1.562 177.561 176.000 -0.003 0.000 0.956 16 Q CA 1.062 56.886 55.803 0.035 0.000 0.917 16 Q CB -0.206 28.544 28.738 0.019 0.000 0.997 16 Q HN 0.518 nan 8.270 nan 0.000 0.497 17 C N -0.518 118.755 119.300 -0.044 0.000 3.919 17 C HA 0.355 4.816 4.460 0.001 0.000 0.422 17 C C 0.375 175.178 174.990 -0.311 0.000 1.533 17 C CA -0.435 58.475 59.018 -0.180 0.000 2.014 17 C CB 0.073 27.662 27.740 -0.251 0.000 2.967 17 C HN 0.459 nan 8.230 nan 0.000 0.692 18 H N 0.114 119.232 119.070 0.080 0.000 2.622 18 H HA 0.482 5.038 4.556 0.001 0.000 0.363 18 H C -0.837 174.651 175.328 0.267 0.000 1.151 18 H CA 0.202 56.341 56.048 0.151 0.000 1.184 18 H CB 1.874 31.706 29.762 0.117 0.000 1.643 18 H HN -0.037 nan 8.280 nan 0.000 0.531 19 T N 1.589 116.347 114.554 0.340 0.000 2.841 19 T HA 0.206 4.556 4.350 0.001 0.000 0.283 19 T C 1.448 176.243 174.700 0.158 0.000 1.000 19 T CA -0.580 61.646 62.100 0.209 0.000 0.977 19 T CB 1.323 70.263 68.868 0.119 0.000 0.979 19 T HN 0.509 nan 8.240 nan 0.000 0.446 20 V N 1.019 120.954 119.914 0.035 0.000 2.599 20 V HA 0.195 4.315 4.120 0.001 0.000 0.245 20 V C 1.186 177.329 176.094 0.082 0.000 1.046 20 V CA 0.245 62.553 62.300 0.013 0.000 1.065 20 V CB -0.566 31.164 31.823 -0.156 0.000 0.703 20 V HN 0.859 nan 8.190 nan 0.000 0.464 21 E N 1.658 121.863 120.200 0.008 0.000 2.425 21 E HA 0.032 4.382 4.350 0.001 0.000 0.258 21 E C -0.127 176.349 176.600 -0.207 0.000 1.151 21 E CA -0.598 55.764 56.400 -0.064 0.000 0.958 21 E CB 0.491 30.142 29.700 -0.081 0.000 0.968 21 E HN 0.282 nan 8.360 nan 0.000 0.451 22 K N 0.490 120.576 120.400 -0.524 0.000 2.447 22 K HA 0.046 4.366 4.320 0.001 0.000 0.281 22 K C 0.816 177.250 176.600 -0.277 0.000 1.031 22 K CA 1.119 56.989 56.287 -0.694 0.000 1.019 22 K CB 0.054 32.162 32.500 -0.654 0.000 0.918 22 K HN 0.843 nan 8.250 nan 0.000 0.476 23 G N 3.029 111.721 108.800 -0.180 0.000 2.166 23 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 23 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 23 G C 0.582 175.414 174.900 -0.113 0.000 0.986 23 G CA 0.445 45.477 45.100 -0.112 0.000 0.683 23 G HN 0.891 nan 8.290 nan 0.000 0.527 24 G N 0.469 109.207 108.800 -0.104 0.000 2.630 24 G HA2 0.471 4.431 3.960 0.001 0.000 0.236 24 G HA3 0.471 4.431 3.960 0.001 0.000 0.236 24 G C -1.276 173.557 174.900 -0.112 0.000 1.248 24 G CA 0.002 45.056 45.100 -0.078 0.000 0.844 24 G HN 0.371 nan 8.290 nan 0.000 0.588 25 P HA 0.105 nan 4.420 nan 0.000 0.276 25 P C -0.549 176.749 177.300 -0.004 0.000 1.230 25 P CA -0.250 62.803 63.100 -0.078 0.000 0.776 25 P CB 0.744 32.431 31.700 -0.022 0.000 0.888 26 H N 2.399 121.517 119.070 0.080 0.000 2.803 26 H HA 0.185 4.741 4.556 0.000 0.000 0.330 26 H C 0.787 176.169 175.328 0.090 0.000 1.057 26 H CA 0.456 56.583 56.048 0.131 0.000 1.458 26 H CB 0.798 30.680 29.762 0.200 0.000 1.470 26 H HN 0.423 nan 8.280 nan 0.000 0.560 27 K N 1.373 121.903 120.400 0.216 0.000 4.253 27 K HA 0.191 4.511 4.320 0.001 0.000 0.209 27 K C 1.682 178.339 176.600 0.095 0.000 1.106 27 K CA -0.442 55.909 56.287 0.107 0.000 1.876 27 K CB -0.153 32.384 32.500 0.061 0.000 2.732 27 K HN 0.187 nan 8.250 nan 0.000 0.648 28 V N 0.253 120.185 119.914 0.030 0.000 2.548 28 V HA 0.082 4.203 4.120 0.001 0.000 0.249 28 V C 0.956 177.084 176.094 0.056 0.000 1.055 28 V CA 1.658 63.966 62.300 0.014 0.000 1.065 28 V CB 0.171 31.974 31.823 -0.034 0.000 0.681 28 V HN 0.604 nan 8.190 nan 0.000 0.462 29 G N -1.178 107.563 108.800 -0.097 0.000 2.568 29 G HA2 0.605 4.566 3.960 0.001 0.000 0.313 29 G HA3 0.605 4.566 3.960 0.001 0.000 0.313 29 G C -3.055 171.806 174.900 -0.066 0.000 1.227 29 G CA -1.389 43.547 45.100 -0.273 0.000 0.979 29 G HN 0.064 nan 8.290 nan 0.000 0.486 30 P HA 0.077 nan 4.420 nan 0.000 0.272 30 P C -0.472 177.025 177.300 0.329 0.000 1.254 30 P CA -0.462 62.582 63.100 -0.093 0.000 0.795 30 P CB 0.532 32.060 31.700 -0.286 0.000 1.022 31 N N 0.763 119.759 118.700 0.493 0.000 2.439 31 N HA 0.062 4.802 4.740 0.001 0.000 0.243 31 N C 0.282 175.919 175.510 0.212 0.000 1.088 31 N CA -0.036 53.184 53.050 0.282 0.000 0.940 31 N CB -0.574 37.979 38.487 0.110 0.000 1.180 31 N HN 0.159 nan 8.380 nan 0.000 0.505 32 L N 2.651 123.974 121.223 0.167 0.000 2.721 32 L HA -0.014 4.327 4.340 0.001 0.000 0.241 32 L C 0.269 177.175 176.870 0.060 0.000 1.168 32 L CA 0.526 55.405 54.840 0.065 0.000 0.866 32 L CB -2.017 40.082 42.059 0.067 0.000 0.996 32 L HN 0.652 nan 8.230 nan 0.000 0.451 33 H N -0.274 118.816 119.070 0.033 0.000 2.848 33 H HA 0.418 4.974 4.556 0.000 0.000 0.317 33 H C 1.302 176.651 175.328 0.036 0.000 1.046 33 H CA 0.372 56.434 56.048 0.024 0.000 1.470 33 H CB 0.374 30.145 29.762 0.015 0.000 1.483 33 H HN 0.237 nan 8.280 nan 0.000 0.548 34 G N 4.540 113.054 108.800 -0.477 0.000 2.198 34 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 34 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 34 G C 1.024 175.883 174.900 -0.067 0.000 1.042 34 G CA 0.522 45.475 45.100 -0.245 0.000 0.791 34 G HN 0.709 nan 8.290 nan 0.000 0.502 35 I N -0.767 119.743 120.570 -0.100 0.000 2.315 35 I HA 0.237 4.407 4.170 0.001 0.000 0.248 35 I C 1.162 177.149 176.117 -0.218 0.000 1.117 35 I CA 0.684 61.853 61.300 -0.219 0.000 1.404 35 I CB -0.031 37.707 38.000 -0.438 0.000 1.071 35 I HN 0.210 nan 8.210 nan 0.000 0.419 36 F N 0.884 120.823 119.950 -0.019 0.000 2.427 36 F HA 0.433 4.960 4.527 0.000 0.000 0.352 36 F C 1.491 177.325 175.800 0.056 0.000 1.100 36 F CA 0.564 58.590 58.000 0.043 0.000 1.191 36 F CB 0.861 39.857 39.000 -0.007 0.000 1.128 36 F HN 0.157 nan 8.300 nan 0.000 0.533 37 G N 2.218 111.165 108.800 0.245 0.000 2.241 37 G HA2 -0.290 3.671 3.960 0.001 0.000 0.244 37 G HA3 -0.290 3.671 3.960 0.001 0.000 0.244 37 G C 0.431 175.431 174.900 0.167 0.000 0.998 37 G CA -0.245 44.956 45.100 0.169 0.000 0.621 37 G HN 0.633 nan 8.290 nan 0.000 0.519 38 R N 0.596 121.202 120.500 0.178 0.000 2.404 38 R HA 0.531 4.871 4.340 0.001 0.000 0.291 38 R C 0.088 176.543 176.300 0.259 0.000 1.025 38 R CA -0.692 55.527 56.100 0.199 0.000 0.991 38 R CB 0.308 30.694 30.300 0.143 0.000 1.053 38 R HN 0.356 nan 8.270 nan 0.000 0.479 39 H N 0.350 119.426 119.070 0.010 0.000 2.690 39 H HA 0.018 4.574 4.556 0.001 0.000 0.365 39 H C 0.100 175.408 175.328 -0.032 0.000 1.142 39 H CA 0.261 56.258 56.048 -0.086 0.000 1.417 39 H CB 0.975 30.682 29.762 -0.092 0.000 1.446 39 H HN 0.596 nan 8.280 nan 0.000 0.599 40 S N 1.034 116.677 115.700 -0.096 0.000 2.549 40 S HA 0.357 4.828 4.470 0.001 0.000 0.279 40 S C 1.124 175.641 174.600 -0.138 0.000 1.321 40 S CA -0.050 58.174 58.200 0.040 0.000 1.054 40 S CB 0.425 63.589 63.200 -0.059 0.000 0.899 40 S HN 1.123 nan 8.310 nan 0.000 0.497 41 G N 2.384 110.955 108.800 -0.382 0.000 2.165 41 G HA2 -0.165 3.795 3.960 0.001 0.000 0.226 41 G HA3 -0.165 3.795 3.960 0.001 0.000 0.226 41 G C 0.123 174.773 174.900 -0.416 0.000 1.035 41 G CA 0.119 44.675 45.100 -0.907 0.000 0.744 41 G HN 0.727 nan 8.290 nan 0.000 0.501 42 Q N -0.968 118.769 119.800 -0.105 0.000 2.115 42 Q HA 0.502 4.842 4.340 0.001 0.000 0.249 42 Q C 0.652 176.787 176.000 0.225 0.000 0.830 42 Q CA 0.402 56.277 55.803 0.121 0.000 1.104 42 Q CB 1.344 30.128 28.738 0.078 0.000 1.207 42 Q HN 0.969 nan 8.270 nan 0.000 0.464 43 A N 1.535 124.577 122.820 0.370 0.000 2.310 43 A HA 0.148 4.469 4.320 0.001 0.000 0.300 43 A C 0.401 178.181 177.584 0.328 0.000 1.269 43 A CA -0.197 52.034 52.037 0.324 0.000 0.909 43 A CB 0.235 19.431 19.000 0.326 0.000 1.144 43 A HN 0.149 nan 8.150 nan 0.000 0.540 44 E N 2.007 122.369 120.200 0.269 0.000 2.585 44 E HA 0.159 4.509 4.350 0.001 0.000 0.252 44 E C 1.161 177.940 176.600 0.298 0.000 0.981 44 E CA 1.592 58.130 56.400 0.230 0.000 0.943 44 E CB 0.116 29.911 29.700 0.159 0.000 0.923 44 E HN 1.447 nan 8.360 nan 0.000 0.486 45 G N 3.955 112.880 108.800 0.209 0.000 2.141 45 G HA2 -0.309 3.651 3.960 0.001 0.000 0.231 45 G HA3 -0.309 3.651 3.960 0.001 0.000 0.231 45 G C -0.555 174.392 174.900 0.078 0.000 0.984 45 G CA 0.264 45.475 45.100 0.185 0.000 0.660 45 G HN 0.561 nan 8.290 nan 0.000 0.525 46 Y N 1.065 121.223 120.300 -0.237 0.000 2.364 46 Y HA 0.671 5.221 4.550 0.001 0.000 0.340 46 Y C 0.202 175.822 175.900 -0.467 0.000 0.975 46 Y CA -0.702 57.044 58.100 -0.591 0.000 1.089 46 Y CB 2.211 39.986 38.460 -1.141 0.000 1.192 46 Y HN 0.136 nan 8.280 nan 0.000 0.454 47 S N 6.547 121.916 115.700 -0.551 0.000 2.642 47 S HA 0.328 4.798 4.470 0.001 0.000 0.309 47 S C -0.711 173.806 174.600 -0.138 0.000 1.125 47 S CA -0.334 57.720 58.200 -0.244 0.000 1.055 47 S CB -0.750 62.323 63.200 -0.211 0.000 1.157 47 S HN 0.581 nan 8.310 nan 0.000 0.513 48 Y N 2.083 122.520 120.300 0.228 0.000 2.188 48 Y HA 0.270 4.821 4.550 0.000 0.000 0.360 48 Y C 1.752 177.732 175.900 0.134 0.000 1.324 48 Y CA -0.351 57.906 58.100 0.261 0.000 1.726 48 Y CB 0.158 38.734 38.460 0.193 0.000 1.536 48 Y HN 0.505 nan 8.280 nan 0.000 0.628 49 T N -2.645 112.115 114.554 0.344 0.000 2.918 49 T HA 0.194 4.544 4.350 0.001 0.000 0.283 49 T C 0.205 174.999 174.700 0.156 0.000 1.001 49 T CA -0.846 61.369 62.100 0.192 0.000 1.041 49 T CB 0.906 69.870 68.868 0.160 0.000 1.028 49 T HN 0.539 nan 8.240 nan 0.000 0.511 50 D N 0.533 120.993 120.400 0.100 0.000 2.338 50 D HA 0.154 4.794 4.640 0.001 0.000 0.239 50 D C 1.635 177.962 176.300 0.044 0.000 1.095 50 D CA 0.253 54.293 54.000 0.067 0.000 0.888 50 D CB 0.142 40.972 40.800 0.051 0.000 0.899 50 D HN 0.707 nan 8.370 nan 0.000 0.525 51 A N 0.783 123.638 122.820 0.058 0.000 1.924 51 A HA -0.052 4.268 4.320 0.001 0.000 0.211 51 A C 1.973 179.572 177.584 0.024 0.000 1.198 51 A CA 0.465 52.527 52.037 0.041 0.000 0.657 51 A CB -0.292 18.748 19.000 0.066 0.000 0.852 51 A HN 0.091 nan 8.150 nan 0.000 0.454 52 N N -0.596 118.128 118.700 0.040 0.000 2.459 52 N HA 0.044 4.784 4.740 0.001 0.000 0.181 52 N C 1.363 176.798 175.510 -0.125 0.000 1.046 52 N CA 0.828 53.862 53.050 -0.026 0.000 0.904 52 N CB -0.151 38.322 38.487 -0.023 0.000 0.964 52 N HN 0.540 nan 8.380 nan 0.000 0.444 53 I N -0.047 120.480 120.570 -0.072 0.000 2.499 53 I HA -0.067 4.103 4.170 0.001 0.000 0.243 53 I C 1.627 177.711 176.117 -0.055 0.000 1.085 53 I CA 0.640 61.897 61.300 -0.071 0.000 1.422 53 I CB -0.010 37.987 38.000 -0.005 0.000 1.165 53 I HN -0.048 nan 8.210 nan 0.000 0.440 54 K N 0.917 121.296 120.400 -0.035 0.000 2.442 54 K HA -0.186 4.134 4.320 0.001 0.000 0.198 54 K C 1.884 178.441 176.600 -0.072 0.000 1.042 54 K CA 0.787 57.049 56.287 -0.041 0.000 0.958 54 K CB -0.036 32.449 32.500 -0.024 0.000 0.766 54 K HN 0.077 nan 8.250 nan 0.000 0.474 55 K N 1.567 121.909 120.400 -0.096 0.000 2.097 55 K HA -0.153 4.168 4.320 0.001 0.000 0.205 55 K C 0.138 176.623 176.600 -0.192 0.000 1.050 55 K CA 0.986 57.182 56.287 -0.151 0.000 0.938 55 K CB -0.083 32.319 32.500 -0.162 0.000 0.718 55 K HN 0.025 nan 8.250 nan 0.000 0.442 56 N N -0.041 118.552 118.700 -0.178 0.000 2.629 56 N HA -0.153 4.587 4.740 0.001 0.000 0.278 56 N C -1.281 174.017 175.510 -0.353 0.000 1.102 56 N CA 0.783 53.723 53.050 -0.182 0.000 0.759 56 N CB -0.743 37.700 38.487 -0.073 0.000 0.911 56 N HN 0.194 nan 8.380 nan 0.000 0.553 57 V N -0.702 118.880 119.914 -0.552 0.000 2.919 57 V HA 0.748 4.868 4.120 0.001 0.000 0.316 57 V C 0.335 175.851 176.094 -0.963 0.000 1.077 57 V CA -1.289 60.584 62.300 -0.713 0.000 0.977 57 V CB 2.070 33.451 31.823 -0.737 0.000 1.039 57 V HN 0.276 nan 8.190 nan 0.000 0.441 58 L N 3.175 123.907 121.223 -0.818 0.000 2.257 58 L HA 0.547 4.887 4.340 0.001 0.000 0.290 58 L C -0.616 176.004 176.870 -0.416 0.000 1.044 58 L CA -0.154 54.322 54.840 -0.606 0.000 0.810 58 L CB 0.551 42.397 42.059 -0.355 0.000 1.193 58 L HN 0.823 nan 8.230 nan 0.000 0.425 59 W N 5.248 126.433 121.300 -0.192 0.000 2.565 59 W HA 0.274 4.934 4.660 0.000 0.000 0.325 59 W C -0.258 176.222 176.519 -0.065 0.000 1.408 59 W CA -0.272 56.937 57.345 -0.227 0.000 1.350 59 W CB 0.142 29.347 29.460 -0.426 0.000 1.426 59 W HN 0.597 nan 8.180 nan 0.000 0.538 60 D N 0.215 120.768 120.400 0.255 0.000 2.947 60 D HA 0.232 4.872 4.640 0.001 0.000 0.224 60 D C 0.272 176.734 176.300 0.270 0.000 1.230 60 D CA -0.818 53.384 54.000 0.337 0.000 0.871 60 D CB 1.461 42.360 40.800 0.164 0.000 1.671 60 D HN 0.257 nan 8.370 nan 0.000 0.507 61 E N 1.285 121.642 120.200 0.262 0.000 2.476 61 E HA -0.395 3.955 4.350 0.001 0.000 0.241 61 E C 0.732 177.178 176.600 -0.257 0.000 1.154 61 E CA 2.620 58.932 56.400 -0.147 0.000 1.002 61 E CB -0.573 28.854 29.700 -0.455 0.000 0.834 61 E HN 0.645 nan 8.360 nan 0.000 0.454 62 N N -0.472 118.198 118.700 -0.050 0.000 2.251 62 N HA -0.077 4.663 4.740 0.001 0.000 0.181 62 N C 1.281 176.791 175.510 -0.001 0.000 1.019 62 N CA 1.010 54.060 53.050 -0.001 0.000 0.862 62 N CB -0.087 38.436 38.487 0.061 0.000 0.992 62 N HN 0.330 nan 8.380 nan 0.000 0.429 63 N N 0.663 119.369 118.700 0.010 0.000 2.457 63 N HA -0.083 4.658 4.740 0.001 0.000 0.180 63 N C 1.442 176.914 175.510 -0.063 0.000 1.050 63 N CA 0.556 53.579 53.050 -0.045 0.000 0.906 63 N CB -0.176 38.273 38.487 -0.064 0.000 0.968 63 N HN 0.195 nan 8.380 nan 0.000 0.445 64 M N -0.267 119.394 119.600 0.101 0.000 2.254 64 M HA 0.153 4.633 4.480 0.001 0.000 0.265 64 M C 1.994 178.311 176.300 0.028 0.000 1.066 64 M CA 0.905 56.280 55.300 0.125 0.000 1.123 64 M CB -0.282 32.348 32.600 0.050 0.000 1.388 64 M HN 0.179 nan 8.290 nan 0.000 0.425 65 S N -0.320 115.366 115.700 -0.023 0.000 2.395 65 S HA -0.082 4.389 4.470 0.001 0.000 0.225 65 S C 1.871 176.458 174.600 -0.022 0.000 1.027 65 S CA 1.156 59.350 58.200 -0.010 0.000 0.965 65 S CB -0.321 62.884 63.200 0.007 0.000 0.812 65 S HN 0.672 nan 8.310 nan 0.000 0.482 66 E N -1.237 118.914 120.200 -0.082 0.000 2.482 66 E HA -0.077 4.273 4.350 0.001 0.000 0.196 66 E C 1.200 177.620 176.600 -0.301 0.000 1.047 66 E CA 0.393 56.711 56.400 -0.137 0.000 0.869 66 E CB 0.060 29.699 29.700 -0.103 0.000 0.836 66 E HN 0.725 nan 8.360 nan 0.000 0.520 67 Y N -0.379 119.653 120.300 -0.447 0.000 2.382 67 Y HA 0.020 4.571 4.550 0.001 0.000 0.292 67 Y C 1.602 177.456 175.900 -0.076 0.000 1.151 67 Y CA 0.266 58.166 58.100 -0.334 0.000 1.198 67 Y CB -0.143 38.192 38.460 -0.209 0.000 1.195 67 Y HN -0.009 nan 8.280 nan 0.000 0.530 68 L N 0.579 121.769 121.223 -0.055 0.000 2.549 68 L HA -0.122 4.218 4.340 0.001 0.000 0.230 68 L C 2.429 179.295 176.870 -0.006 0.000 1.162 68 L CA 2.016 56.817 54.840 -0.066 0.000 0.834 68 L CB -1.519 40.533 42.059 -0.012 0.000 0.947 68 L HN 0.403 nan 8.230 nan 0.000 0.452 69 T N -1.202 113.338 114.554 -0.024 0.000 2.851 69 T HA -0.092 4.258 4.350 0.001 0.000 0.262 69 T C 1.007 175.687 174.700 -0.034 0.000 1.043 69 T CA 0.847 62.941 62.100 -0.009 0.000 1.140 69 T CB -0.043 68.830 68.868 0.008 0.000 0.872 69 T HN 0.460 nan 8.240 nan 0.000 0.446 70 N N -0.154 118.521 118.700 -0.042 0.000 2.969 70 N HA 0.198 4.938 4.740 0.001 0.000 0.230 70 N C -2.763 172.715 175.510 -0.054 0.000 1.397 70 N CA -1.064 51.958 53.050 -0.046 0.000 0.762 70 N CB 1.696 40.178 38.487 -0.008 0.000 1.495 70 N HN -0.016 nan 8.380 nan 0.000 0.583 71 P HA -0.142 nan 4.420 nan 0.000 0.214 71 P C 0.726 177.998 177.300 -0.048 0.000 1.163 71 P CA 1.392 64.244 63.100 -0.412 0.000 0.889 71 P CB 0.267 31.693 31.700 -0.456 0.000 0.790 72 K N -0.628 119.773 120.400 0.001 0.000 2.515 72 K HA -0.129 4.192 4.320 0.001 0.000 0.196 72 K C 1.957 178.607 176.600 0.082 0.000 1.038 72 K CA 0.813 57.138 56.287 0.063 0.000 0.967 72 K CB -0.118 32.404 32.500 0.038 0.000 0.780 72 K HN 0.106 nan 8.250 nan 0.000 0.483 73 K N -0.583 119.875 120.400 0.096 0.000 2.276 73 K HA -0.038 4.283 4.320 0.001 0.000 0.198 73 K C 1.637 178.331 176.600 0.157 0.000 1.052 73 K CA 0.266 56.614 56.287 0.102 0.000 0.984 73 K CB 0.114 32.664 32.500 0.083 0.000 0.836 73 K HN 0.043 nan 8.250 nan 0.000 0.490 74 Y N 0.703 121.069 120.300 0.110 0.000 2.206 74 Y HA 0.155 4.705 4.550 0.000 0.000 0.292 74 Y C 0.268 176.277 175.900 0.181 0.000 1.123 74 Y CA 0.969 59.174 58.100 0.175 0.000 1.142 74 Y CB 0.548 39.206 38.460 0.329 0.000 1.006 74 Y HN -0.136 nan 8.280 nan 0.000 0.518 75 I N 2.486 123.269 120.570 0.354 0.000 2.428 75 I HA 0.275 4.445 4.170 0.001 0.000 0.279 75 I C -2.601 173.611 176.117 0.159 0.000 1.040 75 I CA -2.145 59.289 61.300 0.224 0.000 1.171 75 I CB 1.331 39.555 38.000 0.373 0.000 1.312 75 I HN -0.038 nan 8.210 nan 0.000 0.470 76 P HA 0.219 nan 4.420 nan 0.000 0.276 76 P C 0.797 178.135 177.300 0.064 0.000 1.243 76 P CA 0.343 63.479 63.100 0.060 0.000 0.768 76 P CB 1.014 32.729 31.700 0.025 0.000 0.856 77 G N 1.499 110.341 108.800 0.071 0.000 2.176 77 G HA2 -0.224 3.736 3.960 0.001 0.000 0.232 77 G HA3 -0.224 3.736 3.960 0.001 0.000 0.232 77 G C 0.501 175.459 174.900 0.096 0.000 0.986 77 G CA 0.071 45.213 45.100 0.071 0.000 0.643 77 G HN 0.722 nan 8.290 nan 0.000 0.522 78 T N 0.468 115.097 114.554 0.125 0.000 2.926 78 T HA 0.431 4.781 4.350 0.001 0.000 0.307 78 T C 1.493 176.278 174.700 0.143 0.000 1.059 78 T CA 0.915 63.113 62.100 0.162 0.000 1.122 78 T CB 0.402 69.407 68.868 0.229 0.000 0.972 78 T HN 0.545 nan 8.240 nan 0.000 0.545 79 K N 3.627 124.122 120.400 0.158 0.000 2.520 79 K HA 0.286 4.606 4.320 0.001 0.000 0.205 79 K C 0.422 177.098 176.600 0.127 0.000 1.035 79 K CA -0.030 56.335 56.287 0.130 0.000 1.188 79 K CB -0.177 32.395 32.500 0.119 0.000 0.894 79 K HN 0.490 nan 8.250 nan 0.000 0.497 80 M N 2.002 121.689 119.600 0.145 0.000 2.261 80 M HA 0.285 4.766 4.480 0.001 0.000 0.349 80 M C -0.622 175.749 176.300 0.119 0.000 1.305 80 M CA -0.355 55.027 55.300 0.137 0.000 1.240 80 M CB 0.564 33.271 32.600 0.180 0.000 1.394 80 M HN 0.301 nan 8.290 nan 0.000 0.438 81 A N 5.754 128.634 122.820 0.100 0.000 2.899 81 A HA 0.225 4.545 4.320 0.001 0.000 0.287 81 A C -1.193 176.486 177.584 0.159 0.000 1.715 81 A CA 0.067 52.161 52.037 0.095 0.000 1.393 81 A CB -0.784 18.254 19.000 0.064 0.000 1.070 81 A HN 0.859 nan 8.150 nan 0.000 0.587 82 Y N 0.372 120.653 120.300 -0.032 0.000 2.390 82 Y HA 0.452 5.003 4.550 0.001 0.000 0.324 82 Y C 0.909 176.765 175.900 -0.073 0.000 1.151 82 Y CA -0.204 57.863 58.100 -0.055 0.000 1.053 82 Y CB 0.969 39.388 38.460 -0.069 0.000 1.277 82 Y HN 0.411 nan 8.280 nan 0.000 0.432 83 G N 2.709 111.219 108.800 -0.483 0.000 2.418 83 G HA2 0.320 4.281 3.960 0.001 0.000 0.217 83 G HA3 0.320 4.281 3.960 0.001 0.000 0.217 83 G C 0.555 175.176 174.900 -0.465 0.000 1.158 83 G CA 0.758 45.607 45.100 -0.418 0.000 0.771 83 G HN 1.722 nan 8.290 nan 0.000 0.545 84 G N -1.691 106.575 108.800 -0.891 0.000 2.362 84 G HA2 0.168 4.128 3.960 0.001 0.000 0.656 84 G HA3 0.168 4.128 3.960 0.001 0.000 0.656 84 G C -1.336 173.414 174.900 -0.251 0.000 1.376 84 G CA -0.468 44.416 45.100 -0.359 0.000 0.971 84 G HN 0.593 nan 8.290 nan 0.000 0.636 85 L N 1.761 122.983 121.223 -0.001 0.000 2.262 85 L HA 0.483 4.824 4.340 0.001 0.000 0.288 85 L C 1.604 178.474 176.870 -0.000 0.000 1.035 85 L CA -0.426 54.427 54.840 0.022 0.000 0.820 85 L CB 1.167 43.286 42.059 0.100 0.000 1.204 85 L HN 1.008 nan 8.230 nan 0.000 0.424 86 K N 4.409 124.797 120.400 -0.021 0.000 2.186 86 K HA 0.033 4.354 4.320 0.001 0.000 0.202 86 K C 0.118 176.722 176.600 0.007 0.000 1.052 86 K CA 0.510 56.790 56.287 -0.012 0.000 0.965 86 K CB 0.308 32.792 32.500 -0.027 0.000 0.746 86 K HN 0.408 nan 8.250 nan 0.000 0.457 87 K N 1.937 122.344 120.400 0.012 0.000 2.312 87 K HA -0.010 4.311 4.320 0.001 0.000 0.287 87 K C 0.436 177.058 176.600 0.037 0.000 1.062 87 K CA -0.099 56.200 56.287 0.021 0.000 0.934 87 K CB 1.508 34.019 32.500 0.019 0.000 1.027 87 K HN 0.227 nan 8.250 nan 0.000 0.478 88 E N 4.532 124.757 120.200 0.042 0.000 2.204 88 E HA -0.239 4.112 4.350 0.001 0.000 0.195 88 E C 1.099 177.742 176.600 0.072 0.000 0.990 88 E CA 1.631 58.068 56.400 0.062 0.000 0.821 88 E CB 0.215 29.950 29.700 0.058 0.000 0.750 88 E HN 0.553 nan 8.360 nan 0.000 0.477 89 K N 0.053 120.484 120.400 0.051 0.000 2.057 89 K HA -0.121 4.199 4.320 0.001 0.000 0.206 89 K C 1.430 178.066 176.600 0.061 0.000 1.050 89 K CA 1.460 57.776 56.287 0.048 0.000 0.935 89 K CB -0.075 32.443 32.500 0.029 0.000 0.715 89 K HN 0.050 nan 8.250 nan 0.000 0.439 90 D N 0.951 121.384 120.400 0.055 0.000 2.269 90 D HA -0.063 4.577 4.640 0.001 0.000 0.208 90 D C 1.887 178.235 176.300 0.079 0.000 0.963 90 D CA 0.752 54.786 54.000 0.057 0.000 0.864 90 D CB 0.029 40.855 40.800 0.042 0.000 0.936 90 D HN 0.254 nan 8.370 nan 0.000 0.505 91 R N 0.148 120.705 120.500 0.094 0.000 2.161 91 R HA 0.072 4.413 4.340 0.001 0.000 0.213 91 R C 1.619 178.032 176.300 0.188 0.000 1.055 91 R CA 0.506 56.675 56.100 0.115 0.000 0.996 91 R CB 0.120 30.482 30.300 0.104 0.000 0.901 91 R HN 0.171 nan 8.270 nan 0.000 0.456 92 N N 0.005 118.831 118.700 0.210 0.000 2.300 92 N HA -0.094 4.646 4.740 0.001 0.000 0.179 92 N C 0.876 176.534 175.510 0.247 0.000 1.016 92 N CA 0.758 53.990 53.050 0.303 0.000 0.876 92 N CB 0.171 38.746 38.487 0.146 0.000 0.979 92 N HN 0.090 nan 8.380 nan 0.000 0.432 93 D N 0.832 121.325 120.400 0.155 0.000 2.097 93 D HA -0.103 4.537 4.640 0.001 0.000 0.197 93 D C 1.919 178.319 176.300 0.167 0.000 0.984 93 D CA 0.634 54.711 54.000 0.129 0.000 0.826 93 D CB -0.302 40.545 40.800 0.079 0.000 0.973 93 D HN 0.101 nan 8.370 nan 0.000 0.460 94 L N 0.971 122.288 121.223 0.157 0.000 2.093 94 L HA -0.044 4.297 4.340 0.001 0.000 0.208 94 L C 2.092 179.118 176.870 0.259 0.000 1.085 94 L CA 1.248 56.196 54.840 0.180 0.000 0.755 94 L CB -0.396 41.728 42.059 0.109 0.000 0.904 94 L HN 0.001 nan 8.230 nan 0.000 0.435 95 I N -1.602 119.100 120.570 0.220 0.000 2.439 95 I HA -0.201 3.970 4.170 0.001 0.000 0.251 95 I C 1.977 178.183 176.117 0.148 0.000 1.139 95 I CA 1.124 62.524 61.300 0.167 0.000 1.438 95 I CB -0.573 37.403 38.000 -0.041 0.000 1.085 95 I HN 0.188 nan 8.210 nan 0.000 0.427 96 T N -0.024 114.682 114.554 0.253 0.000 2.995 96 T HA -0.184 4.166 4.350 0.001 0.000 0.269 96 T C 1.643 176.424 174.700 0.136 0.000 1.091 96 T CA 1.076 63.291 62.100 0.193 0.000 1.128 96 T CB -0.220 68.760 68.868 0.186 0.000 0.891 96 T HN 0.417 nan 8.240 nan 0.000 0.492 97 Y N 0.876 121.215 120.300 0.065 0.000 2.206 97 Y HA 0.111 4.662 4.550 0.001 0.000 0.292 97 Y C 1.920 177.843 175.900 0.038 0.000 1.123 97 Y CA 0.693 58.823 58.100 0.049 0.000 1.142 97 Y CB -0.358 38.148 38.460 0.077 0.000 1.006 97 Y HN 0.021 nan 8.280 nan 0.000 0.518 98 L N 1.330 122.644 121.223 0.152 0.000 2.201 98 L HA -0.126 4.214 4.340 0.001 0.000 0.212 98 L C 2.350 179.213 176.870 -0.013 0.000 1.105 98 L CA 1.626 56.529 54.840 0.106 0.000 0.775 98 L CB -0.716 41.583 42.059 0.398 0.000 0.913 98 L HN 0.197 nan 8.230 nan 0.000 0.440 99 K N -0.792 119.469 120.400 -0.231 0.000 2.296 99 K HA -0.107 4.213 4.320 0.001 0.000 0.200 99 K C 1.894 178.356 176.600 -0.231 0.000 1.048 99 K CA 0.609 56.629 56.287 -0.446 0.000 0.966 99 K CB 0.220 32.310 32.500 -0.683 0.000 0.754 99 K HN 0.129 nan 8.250 nan 0.000 0.466 100 K N -0.013 120.271 120.400 -0.194 0.000 2.356 100 K HA 0.114 4.434 4.320 0.001 0.000 0.195 100 K C 1.569 178.054 176.600 -0.192 0.000 1.037 100 K CA 0.535 56.725 56.287 -0.162 0.000 1.014 100 K CB 0.422 32.845 32.500 -0.128 0.000 0.815 100 K HN 0.111 nan 8.250 nan 0.000 0.507 101 A N 0.632 123.281 122.820 -0.285 0.000 1.911 101 A HA -0.079 4.242 4.320 0.001 0.000 0.212 101 A C 1.825 179.334 177.584 -0.124 0.000 1.189 101 A CA 1.019 52.880 52.037 -0.294 0.000 0.639 101 A CB -0.515 18.138 19.000 -0.578 0.000 0.839 101 A HN 0.486 nan 8.150 nan 0.000 0.449 102 C N 1.691 120.926 119.300 -0.109 0.000 2.439 102 C HA 0.530 4.990 4.460 0.001 0.000 0.411 102 C C 0.521 175.373 174.990 -0.229 0.000 1.337 102 C CA -0.829 58.090 59.018 -0.165 0.000 1.716 102 C CB -2.484 25.208 27.740 -0.080 0.000 2.332 102 C HN 0.576 nan 8.230 nan 0.000 0.594 103 E N 0.000 120.118 120.200 -0.137 0.000 2.725 103 E HA 0.000 4.350 4.350 0.001 0.000 0.291 103 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 103 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440