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 2q3w_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFEKICSLDD IWVGEMETFE TSDGTEVLIV NSEEHGVKAY QAMCPHQEIL DATA SEQUENCE LSEGSYEGGV ITCRAHLWTF NDGTGHGINP DDAALAEYPV EVKGDDIYVS DATA SEQUENCE TKGILPNKA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.526 174.600 -0.124 0.000 1.055 2 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 3 F N 2.655 122.645 119.950 0.067 0.000 2.443 3 F HA 0.481 5.014 4.527 0.009 0.000 0.353 3 F C 1.103 177.047 175.800 0.239 0.000 1.101 3 F CA 0.226 58.313 58.000 0.145 0.000 1.226 3 F CB 1.039 40.122 39.000 0.139 0.000 1.140 3 F HN 0.761 nan 8.300 nan 0.000 0.557 4 E N 2.395 122.804 120.200 0.348 0.000 2.272 4 E HA 0.292 4.647 4.350 0.009 0.000 0.269 4 E C -1.207 175.226 176.600 -0.278 0.000 0.877 4 E CA -1.290 55.155 56.400 0.074 0.000 0.755 4 E CB 1.952 31.647 29.700 -0.009 0.000 1.192 4 E HN 0.437 nan 8.360 nan 0.000 0.422 5 K N 3.704 123.712 120.400 -0.654 0.000 2.383 5 K HA 0.097 4.422 4.320 0.009 0.000 0.286 5 K C -0.022 176.348 176.600 -0.385 0.000 1.051 5 K CA -0.001 55.795 56.287 -0.819 0.000 0.974 5 K CB 0.628 32.686 32.500 -0.736 0.000 0.968 5 K HN 0.806 nan 8.250 nan 0.000 0.475 6 I N 3.569 123.941 120.570 -0.330 0.000 3.172 6 I HA 0.033 4.208 4.170 0.009 0.000 0.278 6 I C -0.409 175.493 176.117 -0.358 0.000 1.174 6 I CA 0.264 61.409 61.300 -0.258 0.000 1.445 6 I CB 0.580 38.466 38.000 -0.191 0.000 1.175 6 I HN 0.792 nan 8.210 nan 0.000 0.447 7 C N -1.335 117.727 119.300 -0.397 0.000 3.253 7 C HA 0.587 5.052 4.460 0.009 0.000 0.362 7 C C -0.075 174.755 174.990 -0.268 0.000 1.487 7 C CA -0.544 58.223 59.018 -0.419 0.000 1.179 7 C CB 0.676 27.905 27.740 -0.851 0.000 1.660 7 C HN 0.384 nan 8.230 nan 0.000 0.438 8 S N -0.448 115.137 115.700 -0.192 0.000 2.739 8 S HA 0.693 5.168 4.470 0.009 0.000 0.306 8 S C 0.279 174.836 174.600 -0.072 0.000 1.115 8 S CA -0.704 57.434 58.200 -0.103 0.000 0.985 8 S CB 0.696 63.861 63.200 -0.059 0.000 1.133 8 S HN 0.736 nan 8.310 nan 0.000 0.541 9 L N 0.519 121.707 121.223 -0.057 0.000 2.362 9 L HA -0.031 4.315 4.340 0.009 0.000 0.219 9 L C 1.499 178.331 176.870 -0.063 0.000 1.134 9 L CA 0.878 55.679 54.840 -0.065 0.000 0.807 9 L CB -0.459 41.539 42.059 -0.102 0.000 0.927 9 L HN 0.696 nan 8.230 nan 0.000 0.447 10 D N -0.040 120.357 120.400 -0.005 0.000 2.219 10 D HA -0.158 4.488 4.640 0.009 0.000 0.205 10 D C 1.601 178.098 176.300 0.328 0.000 0.970 10 D CA 0.950 55.032 54.000 0.136 0.000 0.851 10 D CB -0.006 40.871 40.800 0.128 0.000 0.943 10 D HN 0.309 nan 8.370 nan 0.000 0.488 11 D N -0.205 120.316 120.400 0.202 0.000 2.269 11 D HA -0.012 4.634 4.640 0.009 0.000 0.208 11 D C 0.513 177.037 176.300 0.373 0.000 0.963 11 D CA 0.393 54.547 54.000 0.256 0.000 0.864 11 D CB 0.885 41.748 40.800 0.105 0.000 0.936 11 D HN 0.210 nan 8.370 nan 0.000 0.505 12 I N 0.441 121.232 120.570 0.368 0.000 2.563 12 I HA 0.168 4.343 4.170 0.009 0.000 0.285 12 I C -1.651 174.711 176.117 0.407 0.000 1.123 12 I CA -0.585 60.950 61.300 0.391 0.000 1.059 12 I CB 1.045 39.245 38.000 0.333 0.000 1.229 12 I HN -0.274 nan 8.210 nan 0.000 0.442 13 W N 5.890 127.253 121.300 0.105 0.000 2.332 13 W HA 0.565 5.230 4.660 0.009 0.000 0.351 13 W C -0.006 176.570 176.519 0.095 0.000 1.195 13 W CA -0.848 56.545 57.345 0.081 0.000 1.334 13 W CB 0.566 30.061 29.460 0.060 0.000 1.206 13 W HN 0.102 nan 8.180 nan 0.000 0.637 14 V N 2.723 122.797 119.914 0.266 0.000 2.644 14 V HA 0.263 4.388 4.120 0.009 0.000 0.305 14 V C 1.100 177.295 176.094 0.169 0.000 1.053 14 V CA 1.775 64.189 62.300 0.189 0.000 1.186 14 V CB -0.346 31.546 31.823 0.115 0.000 0.895 14 V HN 1.024 nan 8.190 nan 0.000 0.490 15 G N 3.372 112.266 108.800 0.156 0.000 2.136 15 G HA2 -0.190 3.775 3.960 0.009 0.000 0.242 15 G HA3 -0.190 3.775 3.960 0.009 0.000 0.242 15 G C -0.125 174.773 174.900 -0.004 0.000 0.989 15 G CA 0.264 45.322 45.100 -0.072 0.000 0.682 15 G HN 0.736 nan 8.290 nan 0.000 0.522 16 E N -0.461 119.945 120.200 0.343 0.000 2.336 16 E HA 0.781 5.136 4.350 0.009 0.000 0.267 16 E C 0.450 177.332 176.600 0.470 0.000 0.906 16 E CA -0.955 55.680 56.400 0.391 0.000 0.781 16 E CB 1.555 31.410 29.700 0.258 0.000 1.261 16 E HN 0.507 nan 8.360 nan 0.000 0.436 17 M N 0.045 119.850 119.600 0.340 0.000 2.619 17 M HA 0.783 5.268 4.480 0.009 0.000 0.297 17 M C -0.982 175.387 176.300 0.115 0.000 1.229 17 M CA -0.950 54.456 55.300 0.178 0.000 0.860 17 M CB 2.504 35.132 32.600 0.046 0.000 1.741 17 M HN 0.392 nan 8.290 nan 0.000 0.462 18 E N 0.244 120.479 120.200 0.059 0.000 2.388 18 E HA 0.486 4.841 4.350 0.009 0.000 0.280 18 E C -1.783 174.655 176.600 -0.271 0.000 1.019 18 E CA -0.371 55.944 56.400 -0.141 0.000 0.806 18 E CB 2.470 32.032 29.700 -0.229 0.000 1.246 18 E HN 0.762 nan 8.360 nan 0.000 0.443 19 T N 2.897 117.217 114.554 -0.389 0.000 2.806 19 T HA 0.606 4.961 4.350 0.009 0.000 0.290 19 T C -0.968 173.390 174.700 -0.570 0.000 0.966 19 T CA 0.004 61.926 62.100 -0.298 0.000 1.060 19 T CB -0.078 68.691 68.868 -0.166 0.000 0.927 19 T HN 0.245 nan 8.240 nan 0.000 0.485 20 F N 1.452 121.411 119.950 0.015 0.000 2.557 20 F HA 0.347 4.880 4.527 0.009 0.000 0.316 20 F C 0.490 176.279 175.800 -0.019 0.000 1.141 20 F CA -1.095 56.904 58.000 -0.001 0.000 0.922 20 F CB 1.710 40.708 39.000 -0.002 0.000 1.194 20 F HN 0.483 nan 8.300 nan 0.000 0.443 21 E N 1.046 121.332 120.200 0.143 0.000 2.319 21 E HA 0.417 4.772 4.350 0.009 0.000 0.268 21 E C 0.037 176.656 176.600 0.032 0.000 1.050 21 E CA -0.564 55.870 56.400 0.057 0.000 0.878 21 E CB 1.395 31.111 29.700 0.028 0.000 1.066 21 E HN 0.661 nan 8.360 nan 0.000 0.406 22 T N -1.682 112.859 114.554 -0.022 0.000 2.814 22 T HA 0.044 4.400 4.350 0.009 0.000 0.284 22 T C 1.462 176.140 174.700 -0.038 0.000 0.998 22 T CA -0.106 61.965 62.100 -0.049 0.000 0.935 22 T CB 1.022 69.832 68.868 -0.097 0.000 1.167 22 T HN 0.477 nan 8.240 nan 0.000 0.545 23 S N -0.101 115.573 115.700 -0.045 0.000 2.382 23 S HA -0.145 4.330 4.470 0.009 0.000 0.228 23 S C 1.092 175.674 174.600 -0.030 0.000 1.027 23 S CA 1.428 59.608 58.200 -0.033 0.000 0.991 23 S CB -0.929 62.250 63.200 -0.034 0.000 0.823 23 S HN 0.782 nan 8.310 nan 0.000 0.469 24 D N 1.093 121.470 120.400 -0.038 0.000 2.349 24 D HA 0.382 5.027 4.640 0.009 0.000 0.224 24 D C 1.372 177.655 176.300 -0.029 0.000 1.029 24 D CA 0.804 54.784 54.000 -0.033 0.000 0.879 24 D CB -0.063 40.713 40.800 -0.040 0.000 0.906 24 D HN 0.597 nan 8.370 nan 0.000 0.528 25 G N -0.110 108.673 108.800 -0.028 0.000 2.175 25 G HA2 -0.277 3.688 3.960 0.009 0.000 0.244 25 G HA3 -0.277 3.688 3.960 0.009 0.000 0.244 25 G C 0.585 175.471 174.900 -0.023 0.000 0.982 25 G CA 0.065 45.152 45.100 -0.020 0.000 0.641 25 G HN 0.306 nan 8.290 nan 0.000 0.527 26 T N 1.963 116.491 114.554 -0.043 0.000 2.853 26 T HA 0.393 4.749 4.350 0.009 0.000 0.298 26 T C 0.333 175.010 174.700 -0.039 0.000 0.978 26 T CA 0.419 62.488 62.100 -0.053 0.000 1.152 26 T CB 0.950 69.744 68.868 -0.122 0.000 0.914 26 T HN 0.418 nan 8.240 nan 0.000 0.539 27 E N 2.090 122.287 120.200 -0.004 0.000 2.229 27 E HA 0.442 4.798 4.350 0.009 0.000 0.283 27 E C -0.765 175.865 176.600 0.048 0.000 1.030 27 E CA -0.520 55.890 56.400 0.017 0.000 0.836 27 E CB 1.178 30.886 29.700 0.013 0.000 1.068 27 E HN 0.247 nan 8.360 nan 0.000 0.401 28 V N 4.105 124.059 119.914 0.067 0.000 2.638 28 V HA 0.180 4.305 4.120 0.009 0.000 0.306 28 V C -0.760 175.426 176.094 0.152 0.000 1.052 28 V CA -0.911 61.469 62.300 0.133 0.000 0.885 28 V CB 1.871 33.720 31.823 0.042 0.000 0.999 28 V HN 0.517 nan 8.190 nan 0.000 0.424 29 L N 6.459 127.785 121.223 0.172 0.000 2.313 29 L HA 0.468 4.813 4.340 0.009 0.000 0.282 29 L C -0.437 176.548 176.870 0.192 0.000 1.092 29 L CA 0.526 55.453 54.840 0.145 0.000 0.831 29 L CB 0.388 42.525 42.059 0.129 0.000 1.159 29 L HN 0.399 nan 8.230 nan 0.000 0.442 30 I N 6.603 127.305 120.570 0.221 0.000 2.336 30 I HA 0.353 4.528 4.170 0.009 0.000 0.292 30 I C -0.362 175.870 176.117 0.193 0.000 0.991 30 I CA -0.459 60.978 61.300 0.228 0.000 1.227 30 I CB 1.524 39.733 38.000 0.348 0.000 1.366 30 I HN 0.283 nan 8.210 nan 0.000 0.466 31 V N 6.167 126.168 119.914 0.144 0.000 2.540 31 V HA 0.378 4.503 4.120 0.009 0.000 0.302 31 V C 0.010 176.208 176.094 0.172 0.000 1.035 31 V CA -0.795 61.578 62.300 0.122 0.000 0.873 31 V CB 2.209 34.056 31.823 0.041 0.000 0.992 31 V HN 0.643 nan 8.190 nan 0.000 0.428 32 N N 2.657 121.511 118.700 0.257 0.000 2.609 32 N HA 0.220 4.966 4.740 0.009 0.000 0.234 32 N C -0.484 175.215 175.510 0.315 0.000 1.001 32 N CA 0.149 53.344 53.050 0.242 0.000 0.926 32 N CB 1.452 40.076 38.487 0.229 0.000 1.130 32 N HN 0.662 nan 8.380 nan 0.000 0.510 33 S N 1.902 117.769 115.700 0.278 0.000 2.489 33 S HA 0.102 4.577 4.470 0.009 0.000 0.277 33 S C 1.304 175.993 174.600 0.149 0.000 1.230 33 S CA -0.444 57.938 58.200 0.303 0.000 1.053 33 S CB 0.850 64.242 63.200 0.320 0.000 0.955 33 S HN 0.629 nan 8.310 nan 0.000 0.488 34 E N 3.309 123.572 120.200 0.105 0.000 2.085 34 E HA -0.184 4.171 4.350 0.009 0.000 0.194 34 E C 1.378 177.951 176.600 -0.045 0.000 0.994 34 E CA 1.581 57.997 56.400 0.027 0.000 0.801 34 E CB 0.020 29.723 29.700 0.006 0.000 0.743 34 E HN 0.858 nan 8.360 nan 0.000 0.453 35 E N -0.931 119.187 120.200 -0.137 0.000 2.076 35 E HA -0.110 4.245 4.350 0.009 0.000 0.190 35 E C 1.681 177.977 176.600 -0.506 0.000 0.979 35 E CA 0.826 56.996 56.400 -0.382 0.000 0.807 35 E CB 0.093 29.415 29.700 -0.629 0.000 0.761 35 E HN 0.454 nan 8.360 nan 0.000 0.454 36 H N -0.975 118.154 119.070 0.099 0.000 2.755 36 H HA 0.298 4.859 4.556 0.009 0.000 0.273 36 H C 1.065 176.440 175.328 0.080 0.000 1.055 36 H CA 0.642 56.742 56.048 0.087 0.000 1.191 36 H CB 1.257 31.081 29.762 0.103 0.000 1.536 36 H HN 0.223 nan 8.280 nan 0.000 0.529 37 G N 0.928 109.805 108.800 0.127 0.000 2.568 37 G HA2 -0.272 3.693 3.960 0.009 0.000 0.222 37 G HA3 -0.272 3.693 3.960 0.009 0.000 0.222 37 G C -0.481 174.495 174.900 0.127 0.000 1.321 37 G CA -0.273 44.892 45.100 0.108 0.000 0.893 37 G HN 0.155 nan 8.290 nan 0.000 0.569 38 V N 2.028 121.995 119.914 0.089 0.000 2.637 38 V HA 0.529 4.654 4.120 0.009 0.000 0.296 38 V C 0.305 176.429 176.094 0.050 0.000 1.046 38 V CA 0.138 62.487 62.300 0.081 0.000 1.066 38 V CB 1.321 33.177 31.823 0.056 0.000 0.968 38 V HN 0.708 nan 8.190 nan 0.000 0.483 39 K N 2.845 123.257 120.400 0.021 0.000 2.385 39 K HA 0.853 5.178 4.320 0.009 0.000 0.248 39 K C -0.657 175.809 176.600 -0.224 0.000 0.955 39 K CA -0.604 55.596 56.287 -0.145 0.000 0.816 39 K CB 2.347 34.792 32.500 -0.092 0.000 1.250 39 K HN 0.730 nan 8.250 nan 0.000 0.434 40 A N 2.328 124.881 122.820 -0.446 0.000 2.343 40 A HA 0.774 5.100 4.320 0.009 0.000 0.308 40 A C -1.607 175.717 177.584 -0.433 0.000 1.092 40 A CA -0.504 51.409 52.037 -0.207 0.000 0.751 40 A CB 0.558 19.587 19.000 0.050 0.000 1.203 40 A HN 0.560 nan 8.150 nan 0.000 0.452 41 Y N -0.181 120.224 120.300 0.175 0.000 2.655 41 Y HA 0.414 4.970 4.550 0.009 0.000 0.336 41 Y C 0.361 176.322 175.900 0.103 0.000 1.154 41 Y CA -0.913 57.176 58.100 -0.018 0.000 1.055 41 Y CB 1.286 39.692 38.460 -0.091 0.000 1.295 41 Y HN 0.843 nan 8.280 nan 0.000 0.465 42 Q N 0.873 120.733 119.800 0.101 0.000 2.369 42 Q HA 0.318 4.663 4.340 0.009 0.000 0.295 42 Q C 0.209 176.278 176.000 0.115 0.000 1.075 42 Q CA 0.502 56.405 55.803 0.167 0.000 0.941 42 Q CB 1.029 29.765 28.738 -0.002 0.000 1.260 42 Q HN 0.846 nan 8.270 nan 0.000 0.417 43 A N 4.032 126.919 122.820 0.112 0.000 2.021 43 A HA 0.076 4.401 4.320 0.009 0.000 0.216 43 A C 0.751 178.331 177.584 -0.006 0.000 1.163 43 A CA 0.414 52.479 52.037 0.048 0.000 0.676 43 A CB 0.240 19.265 19.000 0.042 0.000 0.818 43 A HN 0.737 nan 8.150 nan 0.000 0.453 44 M N -0.106 119.486 119.600 -0.013 0.000 2.277 44 M HA 0.208 4.693 4.480 0.009 0.000 0.350 44 M C 0.153 176.406 176.300 -0.078 0.000 1.180 44 M CA -0.975 54.301 55.300 -0.039 0.000 1.103 44 M CB 0.420 33.003 32.600 -0.029 0.000 1.577 44 M HN 0.320 nan 8.290 nan 0.000 0.459 45 C N 6.848 126.102 119.300 -0.076 0.000 2.634 45 C HA 0.125 4.590 4.460 0.009 0.000 0.417 45 C C -0.702 174.238 174.990 -0.083 0.000 1.334 45 C CA -0.819 58.148 59.018 -0.085 0.000 1.829 45 C CB -0.034 27.679 27.740 -0.045 0.000 2.665 45 C HN 0.641 nan 8.230 nan 0.000 0.614 46 P HA -0.062 nan 4.420 nan 0.000 0.245 46 P C 0.865 178.165 177.300 -0.000 0.000 1.212 46 P CA 1.361 64.471 63.100 0.015 0.000 0.774 46 P CB -0.286 31.479 31.700 0.108 0.000 0.999 47 H N -0.258 118.589 119.070 -0.371 0.000 2.300 47 H HA 0.193 4.753 4.556 0.006 0.000 0.312 47 H C 0.451 175.585 175.328 -0.323 0.000 1.057 47 H CA 0.607 56.279 56.048 -0.628 0.000 1.380 47 H CB 0.658 29.555 29.762 -1.443 0.000 1.424 47 H HN 0.038 nan 8.280 nan 0.000 0.534 48 Q N 0.075 119.652 119.800 -0.372 0.000 2.615 48 Q HA 0.174 4.519 4.340 0.009 0.000 0.298 48 Q C -1.075 174.830 176.000 -0.158 0.000 1.023 48 Q CA -0.859 54.758 55.803 -0.310 0.000 0.768 48 Q CB 2.219 30.720 28.738 -0.395 0.000 1.500 48 Q HN 0.298 nan 8.270 nan 0.000 0.441 49 E N 1.621 121.753 120.200 -0.113 0.000 1.852 49 E HA 0.193 4.548 4.350 0.009 0.000 0.276 49 E C -0.550 176.016 176.600 -0.058 0.000 1.163 49 E CA 0.279 56.636 56.400 -0.072 0.000 1.117 49 E CB -0.076 29.590 29.700 -0.056 0.000 1.124 49 E HN 0.267 nan 8.360 nan 0.000 0.458 50 I N 2.257 122.795 120.570 -0.054 0.000 2.545 50 I HA 0.277 4.452 4.170 0.009 0.000 0.292 50 I C 0.277 176.375 176.117 -0.031 0.000 1.040 50 I CA -1.000 60.276 61.300 -0.039 0.000 1.068 50 I CB 1.796 39.775 38.000 -0.035 0.000 1.251 50 I HN 0.170 nan 8.210 nan 0.000 0.424 51 L N 5.772 126.979 121.223 -0.026 0.000 2.360 51 L HA 0.202 4.547 4.340 0.009 0.000 0.276 51 L C 1.395 178.259 176.870 -0.010 0.000 1.121 51 L CA -0.236 54.590 54.840 -0.023 0.000 0.845 51 L CB 0.700 42.742 42.059 -0.029 0.000 1.143 51 L HN 0.539 nan 8.230 nan 0.000 0.452 52 L N 2.076 123.293 121.223 -0.010 0.000 2.201 52 L HA -0.186 4.160 4.340 0.009 0.000 0.212 52 L C 2.614 179.496 176.870 0.020 0.000 1.105 52 L CA 1.253 56.100 54.840 0.013 0.000 0.775 52 L CB -0.395 41.653 42.059 -0.018 0.000 0.913 52 L HN 0.916 nan 8.230 nan 0.000 0.440 53 S N -0.225 115.475 115.700 0.001 0.000 2.419 53 S HA -0.222 4.253 4.470 0.009 0.000 0.235 53 S C 1.587 176.194 174.600 0.013 0.000 1.019 53 S CA 1.271 59.473 58.200 0.003 0.000 0.982 53 S CB -0.385 62.794 63.200 -0.036 0.000 0.789 53 S HN 0.555 nan 8.310 nan 0.000 0.490 54 E N 1.239 121.442 120.200 0.006 0.000 2.511 54 E HA 0.176 4.531 4.350 0.009 0.000 0.196 54 E C 1.354 177.969 176.600 0.026 0.000 1.066 54 E CA 0.221 56.626 56.400 0.007 0.000 0.871 54 E CB -0.123 29.573 29.700 -0.007 0.000 0.863 54 E HN 0.698 nan 8.360 nan 0.000 0.520 55 G N 1.187 110.015 108.800 0.046 0.000 2.666 55 G HA2 0.196 4.161 3.960 0.009 0.000 0.207 55 G HA3 0.196 4.161 3.960 0.009 0.000 0.207 55 G C -0.171 174.780 174.900 0.085 0.000 1.481 55 G CA -0.197 44.942 45.100 0.065 0.000 1.071 55 G HN 0.196 nan 8.290 nan 0.000 0.572 56 S N -1.791 113.975 115.700 0.110 0.000 2.503 56 S HA 0.552 5.027 4.470 0.009 0.000 0.301 56 S C -1.497 173.237 174.600 0.223 0.000 1.087 56 S CA -0.679 57.600 58.200 0.133 0.000 1.042 56 S CB 1.847 65.106 63.200 0.097 0.000 1.043 56 S HN 0.683 nan 8.310 nan 0.000 0.489 57 Y N 1.733 122.071 120.300 0.063 0.000 2.447 57 Y HA 0.558 5.113 4.550 0.008 0.000 0.325 57 Y C -0.821 175.119 175.900 0.067 0.000 0.976 57 Y CA -1.291 56.855 58.100 0.077 0.000 1.280 57 Y CB 0.627 39.141 38.460 0.089 0.000 1.104 57 Y HN 0.924 nan 8.280 nan 0.000 0.486 58 E N 2.610 122.853 120.200 0.072 0.000 2.292 58 E HA 0.479 4.834 4.350 0.009 0.000 0.272 58 E C 0.119 176.709 176.600 -0.018 0.000 0.881 58 E CA -0.571 55.789 56.400 -0.067 0.000 0.754 58 E CB 1.818 31.517 29.700 -0.003 0.000 1.201 58 E HN 0.806 nan 8.360 nan 0.000 0.425 59 G N 1.778 110.535 108.800 -0.071 0.000 2.321 59 G HA2 -0.265 3.701 3.960 0.009 0.000 0.287 59 G HA3 -0.265 3.701 3.960 0.009 0.000 0.287 59 G C 0.868 175.813 174.900 0.076 0.000 1.018 59 G CA 0.894 45.992 45.100 -0.003 0.000 0.855 59 G HN 1.221 nan 8.290 nan 0.000 0.507 60 G N -3.312 105.565 108.800 0.128 0.000 2.143 60 G HA2 0.024 3.990 3.960 0.009 0.000 0.248 60 G HA3 0.024 3.990 3.960 0.009 0.000 0.248 60 G C 0.223 175.351 174.900 0.380 0.000 0.991 60 G CA 0.566 45.884 45.100 0.363 0.000 0.689 60 G HN 1.685 nan 8.290 nan 0.000 0.522 61 V N 0.947 121.073 119.914 0.354 0.000 2.540 61 V HA 0.683 4.808 4.120 0.009 0.000 0.302 61 V C 0.369 176.645 176.094 0.303 0.000 1.035 61 V CA -0.858 61.596 62.300 0.256 0.000 0.873 61 V CB 1.918 33.834 31.823 0.154 0.000 0.992 61 V HN 0.296 nan 8.190 nan 0.000 0.428 62 I N 3.327 124.024 120.570 0.212 0.000 2.441 62 I HA 0.590 4.765 4.170 0.009 0.000 0.295 62 I C -0.019 176.219 176.117 0.202 0.000 0.994 62 I CA -0.120 61.294 61.300 0.189 0.000 1.144 62 I CB 2.222 40.271 38.000 0.082 0.000 1.314 62 I HN 0.541 nan 8.210 nan 0.000 0.445 63 T N 4.122 118.786 114.554 0.182 0.000 2.861 63 T HA 0.187 4.542 4.350 0.009 0.000 0.287 63 T C -0.737 174.066 174.700 0.171 0.000 1.003 63 T CA -0.367 61.833 62.100 0.166 0.000 0.977 63 T CB 1.523 70.460 68.868 0.115 0.000 0.996 63 T HN 0.660 nan 8.240 nan 0.000 0.448 64 C N 4.668 124.093 119.300 0.207 0.000 2.632 64 C HA 0.251 4.716 4.460 0.009 0.000 0.415 64 C C 2.237 177.280 174.990 0.088 0.000 1.332 64 C CA -0.475 58.637 59.018 0.156 0.000 1.874 64 C CB -0.612 27.239 27.740 0.185 0.000 2.596 64 C HN 1.070 nan 8.230 nan 0.000 0.590 65 R N 4.653 125.182 120.500 0.047 0.000 2.159 65 R HA -0.050 4.295 4.340 0.009 0.000 0.237 65 R C 1.501 177.782 176.300 -0.030 0.000 1.131 65 R CA 1.762 57.870 56.100 0.013 0.000 0.982 65 R CB -0.429 29.870 30.300 -0.001 0.000 0.868 65 R HN 0.726 nan 8.270 nan 0.000 0.453 66 A N 1.960 124.742 122.820 -0.063 0.000 2.028 66 A HA -0.035 4.290 4.320 0.009 0.000 0.213 66 A C 1.256 178.680 177.584 -0.266 0.000 1.486 66 A CA 0.914 52.816 52.037 -0.225 0.000 0.597 66 A CB -0.812 18.005 19.000 -0.305 0.000 1.089 66 A HN 0.564 nan 8.150 nan 0.000 0.489 67 H N -0.917 118.180 119.070 0.045 0.000 2.543 67 H HA 0.382 4.941 4.556 0.006 0.000 0.269 67 H C -0.451 174.969 175.328 0.154 0.000 1.005 67 H CA 0.251 56.357 56.048 0.096 0.000 1.146 67 H CB -0.032 29.806 29.762 0.126 0.000 1.353 67 H HN 0.267 nan 8.280 nan 0.000 0.595 68 L N -1.112 120.223 121.223 0.187 0.000 3.717 68 L HA -0.211 4.134 4.340 0.009 0.000 0.411 68 L C -0.578 176.456 176.870 0.273 0.000 1.233 68 L CA 0.104 55.055 54.840 0.186 0.000 0.917 68 L CB -1.960 40.172 42.059 0.122 0.000 1.902 68 L HN 0.378 nan 8.230 nan 0.000 0.894 69 W N 0.396 121.693 121.300 -0.006 0.000 2.150 69 W HA 0.546 5.209 4.660 0.005 0.000 0.341 69 W C 1.237 177.579 176.519 -0.295 0.000 1.276 69 W CA 0.072 57.304 57.345 -0.188 0.000 1.238 69 W CB 0.399 29.753 29.460 -0.177 0.000 1.128 69 W HN 0.323 nan 8.180 nan 0.000 0.581 70 T N -0.267 114.073 114.554 -0.356 0.000 2.907 70 T HA 0.840 5.195 4.350 0.009 0.000 0.292 70 T C -1.217 173.026 174.700 -0.761 0.000 1.043 70 T CA -0.807 61.082 62.100 -0.353 0.000 1.003 70 T CB 1.606 70.398 68.868 -0.126 0.000 1.084 70 T HN 0.095 nan 8.240 nan 0.000 0.483 71 F N 0.625 120.596 119.950 0.036 0.000 2.601 71 F HA 0.469 5.001 4.527 0.008 0.000 0.309 71 F C 0.235 176.022 175.800 -0.021 0.000 1.089 71 F CA -1.212 56.778 58.000 -0.016 0.000 0.940 71 F CB 1.927 40.867 39.000 -0.101 0.000 1.273 71 F HN 0.646 nan 8.300 nan 0.000 0.450 72 N N 2.001 120.792 118.700 0.151 0.000 2.513 72 N HA -0.015 4.730 4.740 0.009 0.000 0.268 72 N C 0.476 176.037 175.510 0.085 0.000 1.180 72 N CA 0.065 53.185 53.050 0.115 0.000 0.948 72 N CB 1.167 39.711 38.487 0.095 0.000 1.083 72 N HN 0.813 nan 8.380 nan 0.000 0.455 73 D N 2.953 123.443 120.400 0.150 0.000 2.178 73 D HA -0.093 4.552 4.640 0.009 0.000 0.202 73 D C 1.591 178.058 176.300 0.278 0.000 0.974 73 D CA 1.064 55.158 54.000 0.157 0.000 0.841 73 D CB -0.727 40.199 40.800 0.208 0.000 0.953 73 D HN 0.672 nan 8.370 nan 0.000 0.478 74 G N -0.121 108.821 108.800 0.236 0.000 2.448 74 G HA2 -0.110 3.856 3.960 0.009 0.000 0.218 74 G HA3 -0.110 3.856 3.960 0.009 0.000 0.218 74 G C 1.431 176.372 174.900 0.069 0.000 1.135 74 G CA 1.478 46.599 45.100 0.035 0.000 0.784 74 G HN 0.541 nan 8.290 nan 0.000 0.543 75 T N -5.211 109.420 114.554 0.129 0.000 3.130 75 T HA 0.397 4.752 4.350 0.009 0.000 0.288 75 T C 1.817 176.612 174.700 0.158 0.000 0.936 75 T CA 0.839 63.048 62.100 0.183 0.000 0.897 75 T CB 0.330 69.251 68.868 0.089 0.000 1.178 75 T HN 1.284 nan 8.240 nan 0.000 0.543 76 G N 1.807 110.547 108.800 -0.100 0.000 2.205 76 G HA2 -0.342 3.623 3.960 0.009 0.000 0.269 76 G HA3 -0.342 3.623 3.960 0.009 0.000 0.269 76 G C 0.087 174.990 174.900 0.006 0.000 0.977 76 G CA 0.663 45.484 45.100 -0.465 0.000 0.652 76 G HN 0.937 nan 8.290 nan 0.000 0.539 77 H N 1.515 120.605 119.070 0.033 0.000 2.871 77 H HA 0.405 4.967 4.556 0.009 0.000 0.355 77 H C 1.321 176.731 175.328 0.136 0.000 1.092 77 H CA 0.769 56.873 56.048 0.093 0.000 1.420 77 H CB 0.524 30.308 29.762 0.036 0.000 1.400 77 H HN 0.375 nan 8.280 nan 0.000 0.604 78 G N 3.780 112.695 108.800 0.192 0.000 2.353 78 G HA2 0.151 4.116 3.960 0.009 0.000 0.239 78 G HA3 0.151 4.116 3.960 0.009 0.000 0.239 78 G C 0.975 175.927 174.900 0.087 0.000 1.295 78 G CA -0.253 44.839 45.100 -0.014 0.000 0.884 78 G HN 0.741 nan 8.290 nan 0.000 0.537 79 I N 1.250 121.763 120.570 -0.094 0.000 2.900 79 I HA 0.133 4.308 4.170 0.009 0.000 0.251 79 I C 0.443 176.496 176.117 -0.108 0.000 1.102 79 I CA 0.315 61.581 61.300 -0.058 0.000 1.457 79 I CB 0.269 38.246 38.000 -0.039 0.000 1.285 79 I HN 0.336 nan 8.210 nan 0.000 0.459 80 N N 1.323 119.918 118.700 -0.174 0.000 2.594 80 N HA 0.301 5.046 4.740 0.009 0.000 0.280 80 N C -2.708 172.627 175.510 -0.290 0.000 1.156 80 N CA -0.906 52.030 53.050 -0.189 0.000 0.831 80 N CB 2.320 40.735 38.487 -0.120 0.000 1.379 80 N HN -0.152 nan 8.380 nan 0.000 0.536 81 P HA 0.099 nan 4.420 nan 0.000 0.275 81 P C 0.334 177.446 177.300 -0.313 0.000 1.227 81 P CA -0.162 62.694 63.100 -0.407 0.000 0.781 81 P CB 0.802 32.116 31.700 -0.644 0.000 0.906 82 D N 1.283 121.577 120.400 -0.177 0.000 2.325 82 D HA -0.085 4.560 4.640 0.009 0.000 0.234 82 D C 0.333 176.663 176.300 0.051 0.000 1.122 82 D CA 0.281 54.264 54.000 -0.028 0.000 0.850 82 D CB -0.447 40.348 40.800 -0.007 0.000 0.921 82 D HN 0.313 nan 8.370 nan 0.000 0.513 83 D N -0.188 120.145 120.400 -0.112 0.000 2.392 83 D HA 0.117 4.762 4.640 0.009 0.000 0.206 83 D C 0.842 177.040 176.300 -0.170 0.000 1.046 83 D CA -0.218 53.722 54.000 -0.100 0.000 0.865 83 D CB -0.296 40.436 40.800 -0.112 0.000 0.969 83 D HN 0.181 nan 8.370 nan 0.000 0.509 84 A N 0.363 123.066 122.820 -0.195 0.000 2.313 84 A HA 0.671 4.996 4.320 0.009 0.000 0.261 84 A C 0.032 177.602 177.584 -0.024 0.000 1.090 84 A CA 0.135 52.160 52.037 -0.020 0.000 0.807 84 A CB 0.630 19.719 19.000 0.147 0.000 1.055 84 A HN 0.479 nan 8.150 nan 0.000 0.492 85 A N 0.455 123.331 122.820 0.092 0.000 2.566 85 A HA 0.587 4.912 4.320 0.009 0.000 0.297 85 A C -0.908 176.629 177.584 -0.077 0.000 1.059 85 A CA -0.574 51.452 52.037 -0.018 0.000 0.691 85 A CB 0.661 19.538 19.000 -0.205 0.000 1.282 85 A HN 0.796 nan 8.150 nan 0.000 0.401 86 L N 1.762 122.839 121.223 -0.243 0.000 2.326 86 L HA 0.557 4.902 4.340 0.009 0.000 0.278 86 L C 0.991 177.769 176.870 -0.153 0.000 1.092 86 L CA -0.545 54.091 54.840 -0.341 0.000 0.810 86 L CB 1.437 43.142 42.059 -0.591 0.000 1.153 86 L HN 0.880 nan 8.230 nan 0.000 0.439 87 A N 3.142 125.856 122.820 -0.175 0.000 2.484 87 A HA 0.120 4.446 4.320 0.009 0.000 0.268 87 A C 0.200 177.581 177.584 -0.339 0.000 1.114 87 A CA -0.147 51.743 52.037 -0.245 0.000 0.780 87 A CB -0.087 18.715 19.000 -0.329 0.000 1.061 87 A HN 0.796 nan 8.150 nan 0.000 0.505 88 E N 2.445 122.547 120.200 -0.164 0.000 2.301 88 E HA 0.436 4.791 4.350 0.009 0.000 0.275 88 E C -1.462 174.954 176.600 -0.306 0.000 1.030 88 E CA -0.310 56.005 56.400 -0.142 0.000 0.852 88 E CB 0.479 30.199 29.700 0.033 0.000 1.060 88 E HN 0.603 nan 8.360 nan 0.000 0.401 89 Y N 3.223 123.488 120.300 -0.058 0.000 2.409 89 Y HA 0.341 4.896 4.550 0.009 0.000 0.339 89 Y C -2.042 173.850 175.900 -0.014 0.000 1.033 89 Y CA -2.813 55.268 58.100 -0.032 0.000 1.094 89 Y CB 1.219 39.662 38.460 -0.028 0.000 1.210 89 Y HN 0.518 nan 8.280 nan 0.000 0.456 90 P HA 0.074 nan 4.420 nan 0.000 0.266 90 P C -0.909 176.618 177.300 0.378 0.000 1.195 90 P CA 0.147 63.396 63.100 0.248 0.000 0.768 90 P CB 0.663 32.519 31.700 0.259 0.000 0.838 91 V N 3.308 123.393 119.914 0.285 0.000 2.823 91 V HA 0.412 4.537 4.120 0.009 0.000 0.312 91 V C -0.114 175.979 176.094 -0.001 0.000 1.072 91 V CA -0.507 61.913 62.300 0.200 0.000 0.937 91 V CB 2.225 34.097 31.823 0.082 0.000 1.013 91 V HN 0.487 nan 8.190 nan 0.000 0.430 92 E N 1.846 121.980 120.200 -0.110 0.000 2.263 92 E HA 0.542 4.898 4.350 0.009 0.000 0.268 92 E C -1.687 174.858 176.600 -0.091 0.000 0.884 92 E CA -0.576 55.650 56.400 -0.291 0.000 0.766 92 E CB 2.753 32.004 29.700 -0.748 0.000 1.196 92 E HN 0.389 nan 8.360 nan 0.000 0.416 93 V N 3.993 123.854 119.914 -0.087 0.000 2.370 93 V HA 0.283 4.408 4.120 0.009 0.000 0.279 93 V C -0.280 175.768 176.094 -0.076 0.000 1.029 93 V CA -0.649 61.639 62.300 -0.020 0.000 0.870 93 V CB 1.138 32.948 31.823 -0.021 0.000 0.984 93 V HN 0.462 nan 8.190 nan 0.000 0.451 94 K N 3.981 124.361 120.400 -0.033 0.000 2.425 94 K HA 0.608 4.934 4.320 0.009 0.000 0.259 94 K C 0.745 177.338 176.600 -0.011 0.000 0.978 94 K CA 0.395 56.620 56.287 -0.103 0.000 0.883 94 K CB 1.312 33.650 32.500 -0.271 0.000 1.110 94 K HN 0.927 nan 8.250 nan 0.000 0.436 95 G N 3.915 112.694 108.800 -0.036 0.000 2.591 95 G HA2 -0.379 3.586 3.960 0.009 0.000 0.298 95 G HA3 -0.379 3.586 3.960 0.009 0.000 0.298 95 G C 0.407 175.297 174.900 -0.016 0.000 1.195 95 G CA 0.687 45.775 45.100 -0.021 0.000 0.989 95 G HN 0.693 nan 8.290 nan 0.000 0.551 96 D N 0.994 121.389 120.400 -0.008 0.000 2.369 96 D HA 0.157 4.802 4.640 0.009 0.000 0.211 96 D C -0.214 176.084 176.300 -0.003 0.000 1.077 96 D CA 0.356 54.343 54.000 -0.021 0.000 0.842 96 D CB 0.087 40.864 40.800 -0.039 0.000 0.947 96 D HN 0.301 nan 8.370 nan 0.000 0.509 97 D N 1.042 121.470 120.400 0.047 0.000 2.256 97 D HA 0.345 4.991 4.640 0.009 0.000 0.250 97 D C 0.174 176.552 176.300 0.131 0.000 1.093 97 D CA -0.321 53.711 54.000 0.054 0.000 0.882 97 D CB 2.010 42.856 40.800 0.077 0.000 1.185 97 D HN 0.159 nan 8.370 nan 0.000 0.437 98 I N 2.791 123.359 120.570 -0.002 0.000 2.331 98 I HA 0.208 4.384 4.170 0.009 0.000 0.292 98 I C -0.255 175.846 176.117 -0.026 0.000 0.998 98 I CA -0.571 60.752 61.300 0.038 0.000 1.267 98 I CB 0.510 38.484 38.000 -0.043 0.000 1.386 98 I HN 0.210 nan 8.210 nan 0.000 0.476 99 Y N 4.841 125.126 120.300 -0.026 0.000 2.568 99 Y HA 0.728 5.283 4.550 0.009 0.000 0.327 99 Y C -0.078 175.923 175.900 0.169 0.000 1.163 99 Y CA -0.945 57.194 58.100 0.065 0.000 1.219 99 Y CB 2.129 40.624 38.460 0.059 0.000 1.308 99 Y HN 0.218 nan 8.280 nan 0.000 0.503 100 V N 0.882 121.040 119.914 0.408 0.000 2.969 100 V HA 0.400 4.525 4.120 0.009 0.000 0.304 100 V C -1.388 174.763 176.094 0.097 0.000 1.192 100 V CA -0.523 61.949 62.300 0.287 0.000 0.962 100 V CB 2.301 34.162 31.823 0.063 0.000 1.045 100 V HN 0.695 nan 8.190 nan 0.000 0.428 101 S N 2.830 118.438 115.700 -0.152 0.000 2.601 101 S HA 0.355 4.830 4.470 0.009 0.000 0.312 101 S C 0.845 175.317 174.600 -0.214 0.000 1.107 101 S CA 0.206 58.123 58.200 -0.472 0.000 1.129 101 S CB 0.952 63.501 63.200 -1.085 0.000 0.982 101 S HN 1.158 nan 8.310 nan 0.000 0.469 102 T N 1.339 115.759 114.554 -0.224 0.000 3.107 102 T HA 0.230 4.585 4.350 0.009 0.000 0.249 102 T C 0.604 175.268 174.700 -0.060 0.000 1.096 102 T CA -0.184 61.812 62.100 -0.174 0.000 1.012 102 T CB -0.267 68.380 68.868 -0.369 0.000 0.977 102 T HN 0.590 nan 8.240 nan 0.000 0.527 103 K N 1.334 121.671 120.400 -0.104 0.000 2.472 103 K HA 0.304 4.629 4.320 0.009 0.000 0.280 103 K C 1.343 177.928 176.600 -0.025 0.000 1.028 103 K CA 1.065 57.309 56.287 -0.071 0.000 1.045 103 K CB -0.523 31.915 32.500 -0.104 0.000 0.902 103 K HN 0.430 nan 8.250 nan 0.000 0.478 104 G N 3.751 112.549 108.800 -0.003 0.000 2.162 104 G HA2 -0.249 3.716 3.960 0.009 0.000 0.260 104 G HA3 -0.249 3.716 3.960 0.009 0.000 0.260 104 G C -0.038 174.887 174.900 0.041 0.000 0.976 104 G CA 0.333 45.441 45.100 0.013 0.000 0.655 104 G HN 0.591 nan 8.290 nan 0.000 0.533 105 I N 0.484 121.105 120.570 0.085 0.000 2.466 105 I HA 0.589 4.765 4.170 0.009 0.000 0.289 105 I C 0.228 176.454 176.117 0.181 0.000 1.026 105 I CA -0.970 60.413 61.300 0.137 0.000 1.078 105 I CB 1.771 39.916 38.000 0.242 0.000 1.249 105 I HN -0.061 nan 8.210 nan 0.000 0.429 106 L N 6.216 127.502 121.223 0.105 0.000 2.303 106 L HA 0.652 4.997 4.340 0.009 0.000 0.266 106 L C -2.368 174.541 176.870 0.064 0.000 1.011 106 L CA -1.931 52.969 54.840 0.100 0.000 0.818 106 L CB 1.621 43.711 42.059 0.052 0.000 1.326 106 L HN 0.271 nan 8.230 nan 0.000 0.435 107 P HA 0.110 nan 4.420 nan 0.000 0.272 107 P C -1.314 175.980 177.300 -0.009 0.000 1.240 107 P CA -0.403 62.706 63.100 0.015 0.000 0.791 107 P CB 0.372 32.093 31.700 0.036 0.000 0.978 108 N N 1.680 120.361 118.700 -0.032 0.000 2.426 108 N HA 0.255 5.000 4.740 0.009 0.000 0.275 108 N C -0.429 175.088 175.510 0.012 0.000 1.019 108 N CA -0.164 52.880 53.050 -0.011 0.000 0.941 108 N CB 0.809 39.282 38.487 -0.022 0.000 1.123 108 N HN 0.282 nan 8.380 nan 0.000 0.486 109 K N 1.073 121.492 120.400 0.030 0.000 2.397 109 K HA 0.616 4.941 4.320 0.009 0.000 0.253 109 K C -0.366 176.283 176.600 0.081 0.000 0.932 109 K CA -0.799 55.513 56.287 0.042 0.000 0.795 109 K CB 2.428 34.938 32.500 0.017 0.000 1.159 109 K HN 0.532 nan 8.250 nan 0.000 0.424 110 A N 0.000 122.905 122.820 0.141 0.000 2.254 110 A HA 0.000 4.325 4.320 0.009 0.000 0.244 110 A CA 0.000 52.156 52.037 0.198 0.000 0.836 110 A CB 0.000 19.245 19.000 0.409 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486