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 2q87_1_B DATA FIRST_RESID 5 DATA SEQUENCE RTVAGPVGGS LSVQcPYEKE HRTLNKYWcR PPQIFLcDKI VETKGSAGKR DATA SEQUENCE NGRVSIRDSP ANLSFTVTLE NLTEEDAGTY WcGVDTPWLQ DFHDPVVEVE DATA SEQUENCE VSVFPAS 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.348 176.300 0.080 0.000 0.893 5 R CA 0.000 56.134 56.100 0.056 0.000 0.921 5 R CB 0.000 30.325 30.300 0.041 0.000 0.687 6 T N 2.107 116.703 114.554 0.070 0.000 2.824 6 T HA 0.575 4.926 4.350 0.001 0.000 0.282 6 T C -0.823 173.924 174.700 0.079 0.000 0.993 6 T CA -0.622 61.531 62.100 0.087 0.000 0.967 6 T CB 1.846 70.762 68.868 0.080 0.000 0.960 6 T HN 0.349 nan 8.240 nan 0.000 0.441 7 V N 1.860 121.830 119.914 0.092 0.000 2.823 7 V HA 0.952 5.072 4.120 0.001 0.000 0.312 7 V C -0.379 175.775 176.094 0.101 0.000 1.072 7 V CA -0.744 61.600 62.300 0.074 0.000 0.937 7 V CB 1.881 33.724 31.823 0.034 0.000 1.013 7 V HN 1.127 nan 8.190 nan 0.000 0.430 8 A N 2.242 125.137 122.820 0.125 0.000 2.556 8 A HA 1.038 5.359 4.320 0.001 0.000 0.294 8 A C -0.338 177.323 177.584 0.128 0.000 1.091 8 A CA -0.087 52.055 52.037 0.175 0.000 0.704 8 A CB 2.220 21.419 19.000 0.332 0.000 1.300 8 A HN 1.459 nan 8.150 nan 0.000 0.406 9 G N 0.133 108.830 108.800 -0.172 0.000 2.677 9 G HA2 0.757 4.717 3.960 0.001 0.000 0.291 9 G HA3 0.757 4.717 3.960 0.001 0.000 0.291 9 G C -3.422 170.774 174.900 -1.175 0.000 1.435 9 G CA -1.209 43.611 45.100 -0.466 0.000 0.826 9 G HN 0.558 nan 8.290 nan 0.000 0.491 10 P HA 0.322 nan 4.420 nan 0.000 0.276 10 P C 0.348 177.404 177.300 -0.407 0.000 1.244 10 P CA -0.280 62.257 63.100 -0.937 0.000 0.801 10 P CB 1.422 32.904 31.700 -0.362 0.000 1.006 11 V N 1.732 121.490 119.914 -0.260 0.000 2.584 11 V HA 0.149 4.270 4.120 0.001 0.000 0.303 11 V C 1.919 177.956 176.094 -0.095 0.000 1.035 11 V CA 2.083 64.307 62.300 -0.127 0.000 1.172 11 V CB -0.881 30.905 31.823 -0.061 0.000 0.896 11 V HN 1.105 nan 8.190 nan 0.000 0.486 12 G N 3.368 112.124 108.800 -0.074 0.000 2.225 12 G HA2 -0.162 3.799 3.960 0.001 0.000 0.254 12 G HA3 -0.162 3.799 3.960 0.001 0.000 0.254 12 G C 0.564 175.430 174.900 -0.057 0.000 0.988 12 G CA 0.218 45.288 45.100 -0.050 0.000 0.625 12 G HN 1.332 nan 8.290 nan 0.000 0.527 13 G N -0.568 108.178 108.800 -0.090 0.000 2.543 13 G HA2 0.677 4.638 3.960 0.001 0.000 0.267 13 G HA3 0.677 4.638 3.960 0.001 0.000 0.267 13 G C -0.063 174.790 174.900 -0.078 0.000 1.406 13 G CA 0.666 45.717 45.100 -0.082 0.000 1.048 13 G HN 1.010 nan 8.290 nan 0.000 0.548 14 S N -1.441 114.217 115.700 -0.071 0.000 2.632 14 S HA 0.725 5.196 4.470 0.001 0.000 0.289 14 S C -1.066 173.493 174.600 -0.069 0.000 1.115 14 S CA -0.449 57.711 58.200 -0.066 0.000 0.889 14 S CB 1.768 64.938 63.200 -0.051 0.000 1.116 14 S HN 0.983 nan 8.310 nan 0.000 0.486 15 L N -0.761 120.415 121.223 -0.078 0.000 2.479 15 L HA 1.023 5.364 4.340 0.001 0.000 0.255 15 L C -0.647 176.157 176.870 -0.109 0.000 1.026 15 L CA -0.671 54.124 54.840 -0.075 0.000 0.842 15 L CB 1.581 43.601 42.059 -0.066 0.000 1.444 15 L HN 0.692 nan 8.230 nan 0.000 0.409 16 S N 0.046 115.679 115.700 -0.111 0.000 2.564 16 S HA 0.899 5.370 4.470 0.001 0.000 0.274 16 S C -1.390 173.110 174.600 -0.167 0.000 1.124 16 S CA -0.412 57.691 58.200 -0.162 0.000 0.869 16 S CB 1.972 65.094 63.200 -0.129 0.000 1.105 16 S HN 1.527 nan 8.310 nan 0.000 0.472 17 V N 1.622 121.388 119.914 -0.246 0.000 2.656 17 V HA 0.677 4.797 4.120 0.001 0.000 0.307 17 V C -1.704 174.243 176.094 -0.244 0.000 1.051 17 V CA -0.423 61.744 62.300 -0.221 0.000 0.893 17 V CB 2.042 33.718 31.823 -0.246 0.000 0.999 17 V HN 1.031 nan 8.190 nan 0.000 0.426 18 Q N 4.387 124.071 119.800 -0.194 0.000 2.271 18 Q HA 0.592 4.933 4.340 0.001 0.000 0.258 18 Q C -1.058 174.770 176.000 -0.287 0.000 0.936 18 Q CA -0.029 55.636 55.803 -0.230 0.000 0.909 18 Q CB 1.727 30.371 28.738 -0.157 0.000 1.253 18 Q HN 0.815 nan 8.270 nan 0.000 0.440 19 c N 5.571 123.876 118.600 -0.492 0.000 2.356 19 c HA 0.565 5.136 4.570 0.001 0.000 0.324 19 c C -2.287 171.576 174.090 -0.379 0.000 1.167 19 c CA -1.407 54.602 56.329 -0.534 0.000 1.420 19 c CB 0.884 42.840 42.510 -0.923 0.000 2.036 19 c HN 0.689 nan 8.230 nan 0.000 0.435 20 P HA 0.431 nan 4.420 nan 0.000 0.276 20 P C -1.360 175.973 177.300 0.054 0.000 1.244 20 P CA 0.238 63.253 63.100 -0.140 0.000 0.801 20 P CB 1.125 32.758 31.700 -0.112 0.000 1.006 21 Y N -2.620 117.730 120.300 0.083 0.000 2.840 21 Y HA 0.642 5.192 4.550 0.001 0.000 0.324 21 Y C -0.531 175.484 175.900 0.193 0.000 1.378 21 Y CA -1.443 56.768 58.100 0.186 0.000 1.077 21 Y CB 0.344 38.960 38.460 0.260 0.000 1.361 21 Y HN 0.236 nan 8.280 nan 0.000 0.459 22 E N 0.613 121.175 120.200 0.604 0.000 2.250 22 E HA 0.263 4.614 4.350 0.001 0.000 0.269 22 E C 0.333 177.029 176.600 0.159 0.000 1.018 22 E CA -0.675 55.846 56.400 0.201 0.000 0.873 22 E CB 1.533 31.237 29.700 0.007 0.000 1.134 22 E HN 0.706 nan 8.360 nan 0.000 0.403 23 K N 1.073 121.506 120.400 0.056 0.000 2.113 23 K HA -0.257 4.063 4.320 0.001 0.000 0.208 23 K C 1.124 177.745 176.600 0.035 0.000 1.047 23 K CA 1.759 58.087 56.287 0.069 0.000 0.928 23 K CB -0.116 32.401 32.500 0.027 0.000 0.716 23 K HN 0.292 nan 8.250 nan 0.000 0.446 24 E N 0.639 120.781 120.200 -0.096 0.000 2.273 24 E HA -0.173 4.177 4.350 0.001 0.000 0.198 24 E C 1.445 178.036 176.600 -0.016 0.000 1.002 24 E CA 1.226 57.566 56.400 -0.101 0.000 0.828 24 E CB -0.238 29.355 29.700 -0.178 0.000 0.747 24 E HN 0.535 nan 8.360 nan 0.000 0.491 25 H N -0.627 118.535 119.070 0.153 0.000 2.575 25 H HA 0.266 4.822 4.556 0.001 0.000 0.267 25 H C 1.492 176.743 175.328 -0.128 0.000 0.966 25 H CA 0.161 56.206 56.048 -0.005 0.000 1.165 25 H CB 0.191 29.889 29.762 -0.108 0.000 1.433 25 H HN 0.098 nan 8.280 nan 0.000 0.544 26 R N 0.494 121.088 120.500 0.157 0.000 2.119 26 R HA -0.132 4.209 4.340 0.001 0.000 0.246 26 R C 1.812 178.137 176.300 0.042 0.000 1.146 26 R CA 2.219 58.421 56.100 0.170 0.000 0.962 26 R CB -0.265 30.154 30.300 0.198 0.000 0.863 26 R HN 0.342 nan 8.270 nan 0.000 0.442 27 T N -1.903 112.675 114.554 0.040 0.000 3.144 27 T HA 0.257 4.607 4.350 0.001 0.000 0.249 27 T C 0.723 175.416 174.700 -0.012 0.000 1.089 27 T CA -0.159 61.954 62.100 0.022 0.000 0.989 27 T CB -0.000 68.894 68.868 0.044 0.000 0.992 27 T HN -0.051 nan 8.240 nan 0.000 0.540 28 L N 1.711 122.902 121.223 -0.054 0.000 2.379 28 L HA 0.463 4.803 4.340 0.001 0.000 0.269 28 L C 0.569 177.352 176.870 -0.145 0.000 1.084 28 L CA -1.173 53.619 54.840 -0.079 0.000 0.802 28 L CB 0.429 42.440 42.059 -0.080 0.000 1.175 28 L HN 0.088 nan 8.230 nan 0.000 0.448 29 N N 2.034 120.668 118.700 -0.109 0.000 2.412 29 N HA -0.016 4.725 4.740 0.001 0.000 0.258 29 N C -0.991 174.408 175.510 -0.185 0.000 1.236 29 N CA 0.399 53.384 53.050 -0.108 0.000 0.882 29 N CB 0.452 38.918 38.487 -0.035 0.000 1.066 29 N HN 0.316 nan 8.380 nan 0.000 0.465 30 K N 2.799 123.012 120.400 -0.312 0.000 2.207 30 K HA 0.367 4.688 4.320 0.001 0.000 0.255 30 K C -0.775 175.627 176.600 -0.331 0.000 0.941 30 K CA -0.525 55.378 56.287 -0.640 0.000 0.825 30 K CB 1.175 32.831 32.500 -1.407 0.000 1.119 30 K HN 0.672 nan 8.250 nan 0.000 0.430 31 Y N -1.969 118.172 120.300 -0.265 0.000 2.644 31 Y HA 0.620 5.171 4.550 0.001 0.000 0.338 31 Y C -1.243 174.873 175.900 0.361 0.000 1.119 31 Y CA -1.429 56.691 58.100 0.034 0.000 1.060 31 Y CB 1.605 40.098 38.460 0.056 0.000 1.294 31 Y HN 0.615 nan 8.280 nan 0.000 0.472 32 W N 3.590 125.124 121.300 0.390 0.000 2.619 32 W HA 0.656 5.317 4.660 0.002 0.000 0.327 32 W C -1.798 174.964 176.519 0.405 0.000 1.027 32 W CA -1.300 56.263 57.345 0.364 0.000 1.233 32 W CB 1.886 31.497 29.460 0.251 0.000 1.370 32 W HN 1.128 nan 8.180 nan 0.000 0.453 33 c N 5.192 123.837 118.600 0.075 0.000 3.173 33 c HA 0.817 5.388 4.570 0.001 0.000 0.310 33 c C -1.127 172.817 174.090 -0.243 0.000 1.306 33 c CA -0.869 55.463 56.329 0.006 0.000 1.426 33 c CB 2.329 44.950 42.510 0.186 0.000 1.800 33 c HN 0.860 nan 8.230 nan 0.000 0.470 34 R N 1.304 121.616 120.500 -0.314 0.000 2.836 34 R HA 0.707 5.047 4.340 0.001 0.000 0.269 34 R C -2.752 173.322 176.300 -0.376 0.000 1.010 34 R CA -1.623 54.160 56.100 -0.529 0.000 0.930 34 R CB 2.489 32.373 30.300 -0.692 0.000 1.218 34 R HN 0.730 nan 8.270 nan 0.000 0.473 35 P HA -0.074 nan 4.420 nan 0.000 0.265 35 P C -2.463 174.415 177.300 -0.703 0.000 1.167 35 P CA -0.540 62.274 63.100 -0.476 0.000 0.760 35 P CB -0.130 31.371 31.700 -0.333 0.000 0.783 36 P HA 0.074 nan 4.420 nan 0.000 0.244 36 P C -0.298 176.325 177.300 -1.129 0.000 1.723 36 P CA 0.585 62.674 63.100 -1.685 0.000 1.110 36 P CB -0.169 30.938 31.700 -0.988 0.000 1.972 37 Q N 2.154 121.372 119.800 -0.970 0.000 2.268 37 Q HA 0.376 4.717 4.340 0.001 0.000 0.266 37 Q C -0.718 175.157 176.000 -0.208 0.000 1.006 37 Q CA -0.670 54.906 55.803 -0.378 0.000 0.824 37 Q CB 1.215 29.818 28.738 -0.226 0.000 1.306 37 Q HN 0.149 nan 8.270 nan 0.000 0.424 38 I N 5.700 126.257 120.570 -0.022 0.000 2.826 38 I HA -0.103 4.068 4.170 0.001 0.000 0.295 38 I C 0.085 175.986 176.117 -0.360 0.000 1.213 38 I CA 0.838 61.968 61.300 -0.284 0.000 1.436 38 I CB -0.115 37.452 38.000 -0.721 0.000 1.348 38 I HN 0.864 nan 8.210 nan 0.000 0.570 39 F N 2.388 122.309 119.950 -0.048 0.000 2.552 39 F HA -0.329 4.198 4.527 0.001 0.000 0.588 39 F C 1.250 177.015 175.800 -0.059 0.000 0.507 39 F CA 0.877 58.844 58.000 -0.056 0.000 1.012 39 F CB -1.450 37.501 39.000 -0.082 0.000 1.788 39 F HN 0.390 nan 8.300 nan 0.000 0.260 40 L N -1.196 120.062 121.223 0.059 0.000 2.585 40 L HA 0.194 4.534 4.340 0.001 0.000 0.226 40 L C 1.022 177.840 176.870 -0.087 0.000 1.113 40 L CA 0.267 55.096 54.840 -0.019 0.000 0.876 40 L CB 0.302 42.326 42.059 -0.059 0.000 1.072 40 L HN 0.338 nan 8.230 nan 0.000 0.468 41 c N 3.165 121.704 118.600 -0.102 0.000 2.619 41 c HA 0.063 4.634 4.570 0.001 0.000 0.389 41 c C 0.517 174.563 174.090 -0.074 0.000 1.314 41 c CA -1.014 55.225 56.329 -0.149 0.000 1.678 41 c CB -1.157 41.288 42.510 -0.107 0.000 2.398 41 c HN 0.378 nan 8.230 nan 0.000 0.582 42 D N 5.114 125.460 120.400 -0.090 0.000 2.225 42 D HA 0.175 4.816 4.640 0.001 0.000 0.248 42 D C -0.693 175.595 176.300 -0.020 0.000 1.096 42 D CA -0.403 53.566 54.000 -0.051 0.000 0.863 42 D CB 0.952 41.727 40.800 -0.043 0.000 1.156 42 D HN 0.529 nan 8.370 nan 0.000 0.450 43 K N 2.653 123.040 120.400 -0.022 0.000 2.383 43 K HA 0.180 4.501 4.320 0.001 0.000 0.286 43 K C 0.855 177.510 176.600 0.093 0.000 1.051 43 K CA -0.269 56.043 56.287 0.040 0.000 0.974 43 K CB 1.331 33.797 32.500 -0.056 0.000 0.968 43 K HN 0.437 nan 8.250 nan 0.000 0.475 44 I N 2.206 122.885 120.570 0.182 0.000 2.585 44 I HA -0.106 4.064 4.170 0.001 0.000 0.254 44 I C 0.400 176.643 176.117 0.209 0.000 1.129 44 I CA 0.405 61.829 61.300 0.207 0.000 1.455 44 I CB 0.514 38.713 38.000 0.333 0.000 1.111 44 I HN 0.360 nan 8.210 nan 0.000 0.433 45 V N -1.936 118.139 119.914 0.267 0.000 3.012 45 V HA 0.625 4.746 4.120 0.001 0.000 0.307 45 V C -1.307 174.904 176.094 0.195 0.000 1.166 45 V CA -0.825 61.592 62.300 0.195 0.000 0.974 45 V CB 1.896 33.823 31.823 0.173 0.000 1.040 45 V HN 0.142 nan 8.190 nan 0.000 0.428 46 E N 0.876 121.142 120.200 0.111 0.000 2.408 46 E HA 0.500 4.850 4.350 0.001 0.000 0.275 46 E C 0.163 176.770 176.600 0.012 0.000 0.935 46 E CA -0.264 56.182 56.400 0.076 0.000 0.775 46 E CB 2.404 32.143 29.700 0.064 0.000 1.277 46 E HN 0.875 nan 8.360 nan 0.000 0.455 47 T N -1.746 112.780 114.554 -0.046 0.000 2.978 47 T HA 0.038 4.389 4.350 0.001 0.000 0.262 47 T C 1.151 175.830 174.700 -0.034 0.000 1.063 47 T CA 0.683 62.749 62.100 -0.056 0.000 1.140 47 T CB 0.045 68.844 68.868 -0.115 0.000 0.886 47 T HN 0.284 nan 8.240 nan 0.000 0.470 48 K N 0.485 120.865 120.400 -0.033 0.000 2.436 48 K HA 0.330 4.651 4.320 0.001 0.000 0.198 48 K C 1.422 178.015 176.600 -0.011 0.000 1.174 48 K CA 0.071 56.346 56.287 -0.020 0.000 0.951 48 K CB 0.645 33.130 32.500 -0.025 0.000 1.040 48 K HN 0.374 nan 8.250 nan 0.000 0.536 49 G N 1.032 109.827 108.800 -0.009 0.000 2.616 49 G HA2 -0.001 3.959 3.960 0.001 0.000 0.268 49 G HA3 -0.001 3.959 3.960 0.001 0.000 0.268 49 G C 0.699 175.597 174.900 -0.004 0.000 1.213 49 G CA -0.159 44.935 45.100 -0.010 0.000 0.926 49 G HN 0.154 nan 8.290 nan 0.000 0.523 50 S N -1.147 114.549 115.700 -0.008 0.000 2.607 50 S HA 0.161 4.632 4.470 0.001 0.000 0.224 50 S C 2.151 176.753 174.600 0.005 0.000 0.969 50 S CA 0.936 59.135 58.200 -0.002 0.000 0.927 50 S CB 0.030 63.227 63.200 -0.006 0.000 0.772 50 S HN 0.902 nan 8.310 nan 0.000 0.533 51 A N 1.447 124.272 122.820 0.009 0.000 2.015 51 A HA 0.472 4.793 4.320 0.001 0.000 0.219 51 A C 1.521 179.124 177.584 0.032 0.000 1.163 51 A CA 0.733 52.785 52.037 0.025 0.000 0.646 51 A CB -1.340 17.684 19.000 0.041 0.000 0.806 51 A HN 1.733 nan 8.150 nan 0.000 0.448 52 G N -1.618 107.197 108.800 0.026 0.000 2.733 52 G HA2 -0.180 3.781 3.960 0.001 0.000 0.686 52 G HA3 -0.180 3.781 3.960 0.001 0.000 0.686 52 G C 0.179 175.100 174.900 0.035 0.000 1.373 52 G CA 0.055 45.171 45.100 0.026 0.000 0.838 52 G HN 0.284 nan 8.290 nan 0.000 0.588 53 K N -0.281 120.135 120.400 0.026 0.000 2.365 53 K HA 0.032 4.353 4.320 0.001 0.000 0.199 53 K C 1.321 177.940 176.600 0.030 0.000 1.045 53 K CA 1.209 57.512 56.287 0.027 0.000 0.962 53 K CB 0.190 32.699 32.500 0.016 0.000 0.759 53 K HN 0.513 nan 8.250 nan 0.000 0.469 54 R N 0.544 121.063 120.500 0.031 0.000 2.564 54 R HA 0.183 4.524 4.340 0.001 0.000 0.284 54 R C -1.903 174.420 176.300 0.038 0.000 1.031 54 R CA -0.546 55.572 56.100 0.030 0.000 0.904 54 R CB 1.102 31.413 30.300 0.017 0.000 1.199 54 R HN -0.153 nan 8.270 nan 0.000 0.443 55 N N 2.847 121.577 118.700 0.049 0.000 2.607 55 N HA 0.308 5.048 4.740 0.001 0.000 0.271 55 N C 0.132 175.674 175.510 0.053 0.000 1.142 55 N CA 0.915 53.998 53.050 0.055 0.000 0.810 55 N CB 1.555 40.089 38.487 0.078 0.000 1.306 55 N HN 0.912 nan 8.380 nan 0.000 0.536 56 G N 3.068 111.891 108.800 0.038 0.000 2.602 56 G HA2 -0.378 3.582 3.960 0.001 0.000 0.310 56 G HA3 -0.378 3.582 3.960 0.001 0.000 0.310 56 G C 0.696 175.613 174.900 0.028 0.000 1.183 56 G CA 0.462 45.582 45.100 0.033 0.000 0.979 56 G HN 0.621 nan 8.290 nan 0.000 0.545 57 R N -0.053 120.467 120.500 0.033 0.000 2.313 57 R HA 0.356 4.696 4.340 0.001 0.000 0.199 57 R C 0.200 176.509 176.300 0.015 0.000 0.958 57 R CA 0.440 56.553 56.100 0.021 0.000 1.047 57 R CB 0.218 30.532 30.300 0.022 0.000 0.955 57 R HN 0.275 nan 8.270 nan 0.000 0.481 58 V N 0.809 120.743 119.914 0.033 0.000 2.513 58 V HA 0.384 4.505 4.120 0.001 0.000 0.299 58 V C -0.019 176.076 176.094 0.002 0.000 1.035 58 V CA -0.767 61.543 62.300 0.016 0.000 0.889 58 V CB 1.815 33.698 31.823 0.101 0.000 0.988 58 V HN 0.190 nan 8.190 nan 0.000 0.440 59 S N 3.888 119.560 115.700 -0.046 0.000 2.618 59 S HA 0.853 5.324 4.470 0.001 0.000 0.277 59 S C -0.948 173.617 174.600 -0.058 0.000 1.138 59 S CA -0.762 57.421 58.200 -0.029 0.000 0.844 59 S CB 2.333 65.520 63.200 -0.022 0.000 1.127 59 S HN 0.698 nan 8.310 nan 0.000 0.474 60 I N 0.615 121.181 120.570 -0.007 0.000 2.582 60 I HA 0.650 4.821 4.170 0.001 0.000 0.292 60 I C -0.992 175.149 176.117 0.039 0.000 1.066 60 I CA -0.724 60.593 61.300 0.029 0.000 1.053 60 I CB 1.697 39.736 38.000 0.065 0.000 1.241 60 I HN 0.801 nan 8.210 nan 0.000 0.421 61 R N 5.052 125.597 120.500 0.075 0.000 2.538 61 R HA 0.325 4.665 4.340 0.001 0.000 0.292 61 R C -1.771 174.613 176.300 0.140 0.000 1.008 61 R CA -0.638 55.506 56.100 0.073 0.000 0.896 61 R CB 1.533 31.859 30.300 0.043 0.000 1.187 61 R HN 0.566 nan 8.270 nan 0.000 0.440 62 D N 1.394 121.868 120.400 0.124 0.000 2.210 62 D HA 0.234 4.875 4.640 0.001 0.000 0.249 62 D C -0.986 175.417 176.300 0.172 0.000 1.078 62 D CA 0.001 54.120 54.000 0.198 0.000 0.875 62 D CB 1.515 42.384 40.800 0.116 0.000 1.175 62 D HN 0.476 nan 8.370 nan 0.000 0.440 63 S N 3.132 118.959 115.700 0.211 0.000 2.259 63 S HA 0.333 4.804 4.470 0.001 0.000 0.181 63 S C -2.142 172.542 174.600 0.141 0.000 1.589 63 S CA -1.111 57.168 58.200 0.131 0.000 1.234 63 S CB 1.571 64.811 63.200 0.066 0.000 1.119 63 S HN 0.273 nan 8.310 nan 0.000 0.458 64 P HA -0.105 nan 4.420 nan 0.000 0.218 64 P C 1.586 178.944 177.300 0.096 0.000 1.146 64 P CA 1.286 64.519 63.100 0.222 0.000 0.813 64 P CB 0.042 31.855 31.700 0.189 0.000 0.778 65 A N -0.368 122.486 122.820 0.057 0.000 1.972 65 A HA -0.150 4.170 4.320 0.001 0.000 0.219 65 A C 1.803 179.378 177.584 -0.014 0.000 1.169 65 A CA 1.509 53.559 52.037 0.021 0.000 0.635 65 A CB -0.943 18.068 19.000 0.018 0.000 0.810 65 A HN 0.157 nan 8.150 nan 0.000 0.446 66 N N -0.282 118.396 118.700 -0.036 0.000 2.235 66 N HA 0.229 4.970 4.740 0.001 0.000 0.209 66 N C -0.071 175.332 175.510 -0.180 0.000 1.122 66 N CA -0.020 52.981 53.050 -0.081 0.000 0.845 66 N CB 0.241 38.689 38.487 -0.065 0.000 1.004 66 N HN 0.408 nan 8.380 nan 0.000 0.499 67 L N 0.874 121.951 121.223 -0.243 0.000 3.742 67 L HA -0.285 4.056 4.340 0.001 0.000 0.431 67 L C -0.489 175.756 176.870 -1.042 0.000 1.220 67 L CA 0.400 54.864 54.840 -0.628 0.000 0.863 67 L CB -2.292 39.541 42.059 -0.376 0.000 1.751 67 L HN 0.244 nan 8.230 nan 0.000 0.922 68 S N -1.061 114.245 115.700 -0.657 0.000 2.615 68 S HA 0.889 5.359 4.470 0.001 0.000 0.269 68 S C -0.704 174.013 174.600 0.195 0.000 1.161 68 S CA -0.882 57.124 58.200 -0.323 0.000 0.817 68 S CB 2.697 65.755 63.200 -0.236 0.000 1.131 68 S HN 0.331 nan 8.310 nan 0.000 0.467 69 F N -1.297 118.745 119.950 0.153 0.000 2.620 69 F HA 0.928 5.456 4.527 0.001 0.000 0.320 69 F C -0.802 175.007 175.800 0.016 0.000 1.069 69 F CA -0.826 57.243 58.000 0.115 0.000 0.953 69 F CB 1.559 40.654 39.000 0.158 0.000 1.322 69 F HN 0.541 nan 8.300 nan 0.000 0.479 70 T N 1.865 116.497 114.554 0.129 0.000 2.841 70 T HA 0.566 4.917 4.350 0.001 0.000 0.285 70 T C -1.091 173.571 174.700 -0.064 0.000 0.991 70 T CA -0.593 61.469 62.100 -0.064 0.000 0.966 70 T CB 1.658 70.492 68.868 -0.057 0.000 0.962 70 T HN 0.579 nan 8.240 nan 0.000 0.438 71 V N 3.845 123.599 119.914 -0.266 0.000 2.394 71 V HA 0.487 4.607 4.120 0.001 0.000 0.282 71 V C 0.330 176.162 176.094 -0.436 0.000 1.031 71 V CA -0.584 61.445 62.300 -0.452 0.000 0.881 71 V CB 1.582 32.769 31.823 -1.060 0.000 0.982 71 V HN 0.966 nan 8.190 nan 0.000 0.451 72 T N 6.431 120.803 114.554 -0.304 0.000 2.794 72 T HA 0.657 5.007 4.350 0.001 0.000 0.280 72 T C -0.618 173.961 174.700 -0.202 0.000 0.987 72 T CA -0.393 61.576 62.100 -0.220 0.000 0.993 72 T CB 1.232 70.023 68.868 -0.127 0.000 0.939 72 T HN 0.209 nan 8.240 nan 0.000 0.449 73 L N 3.661 124.781 121.223 -0.172 0.000 2.313 73 L HA 0.453 4.794 4.340 0.001 0.000 0.283 73 L C 0.395 177.225 176.870 -0.068 0.000 1.013 73 L CA -0.287 54.493 54.840 -0.101 0.000 0.816 73 L CB 1.347 43.355 42.059 -0.084 0.000 1.236 73 L HN 0.624 nan 8.230 nan 0.000 0.419 74 E N 2.112 122.288 120.200 -0.041 0.000 2.221 74 E HA 0.299 4.650 4.350 0.001 0.000 0.268 74 E C -0.374 176.212 176.600 -0.024 0.000 0.933 74 E CA -0.930 55.449 56.400 -0.034 0.000 0.809 74 E CB 1.135 30.820 29.700 -0.025 0.000 1.190 74 E HN 0.465 nan 8.360 nan 0.000 0.406 75 N N 1.296 119.979 118.700 -0.028 0.000 2.688 75 N HA -0.193 4.548 4.740 0.001 0.000 0.258 75 N C -0.978 174.517 175.510 -0.024 0.000 1.016 75 N CA 0.262 53.297 53.050 -0.024 0.000 0.747 75 N CB -1.234 37.245 38.487 -0.013 0.000 0.895 75 N HN 0.521 nan 8.380 nan 0.000 0.543 76 L N 0.065 121.263 121.223 -0.042 0.000 2.543 76 L HA 0.041 4.381 4.340 0.001 0.000 0.285 76 L C 1.448 178.300 176.870 -0.030 0.000 1.236 76 L CA 0.875 55.691 54.840 -0.040 0.000 0.871 76 L CB 0.196 42.203 42.059 -0.086 0.000 1.121 76 L HN 0.530 nan 8.230 nan 0.000 0.501 77 T N -2.073 112.478 114.554 -0.005 0.000 2.930 77 T HA 0.286 4.636 4.350 0.001 0.000 0.290 77 T C 0.724 175.429 174.700 0.008 0.000 1.052 77 T CA -0.916 61.185 62.100 0.001 0.000 1.017 77 T CB 1.637 70.514 68.868 0.015 0.000 1.137 77 T HN 0.628 nan 8.240 nan 0.000 0.511 78 E N 0.376 120.580 120.200 0.008 0.000 2.130 78 E HA -0.210 4.140 4.350 0.001 0.000 0.196 78 E C 1.603 178.223 176.600 0.033 0.000 0.998 78 E CA 1.728 58.139 56.400 0.018 0.000 0.806 78 E CB -0.090 29.620 29.700 0.017 0.000 0.738 78 E HN 0.735 nan 8.360 nan 0.000 0.459 79 E N 0.658 120.878 120.200 0.033 0.000 2.338 79 E HA -0.133 4.218 4.350 0.001 0.000 0.197 79 E C 1.205 177.849 176.600 0.073 0.000 1.007 79 E CA 0.675 57.097 56.400 0.037 0.000 0.849 79 E CB 0.005 29.721 29.700 0.027 0.000 0.774 79 E HN 0.197 nan 8.360 nan 0.000 0.506 80 D N 0.400 120.860 120.400 0.099 0.000 2.310 80 D HA -0.016 4.625 4.640 0.001 0.000 0.212 80 D C 0.358 176.812 176.300 0.257 0.000 0.965 80 D CA 0.608 54.718 54.000 0.183 0.000 0.879 80 D CB -0.121 40.758 40.800 0.133 0.000 0.921 80 D HN 0.164 nan 8.370 nan 0.000 0.510 81 A N -0.163 122.754 122.820 0.162 0.000 2.340 81 A HA 0.621 4.941 4.320 0.001 0.000 0.268 81 A C 0.836 178.503 177.584 0.139 0.000 1.100 81 A CA 0.546 52.687 52.037 0.173 0.000 0.803 81 A CB 0.828 19.890 19.000 0.105 0.000 1.043 81 A HN 0.244 nan 8.150 nan 0.000 0.488 82 G N -0.349 108.549 108.800 0.163 0.000 2.356 82 G HA2 0.428 4.389 3.960 0.001 0.000 0.288 82 G HA3 0.428 4.389 3.960 0.001 0.000 0.288 82 G C -0.733 174.198 174.900 0.052 0.000 1.302 82 G CA -0.226 44.879 45.100 0.007 0.000 0.887 82 G HN 0.937 nan 8.290 nan 0.000 0.521 83 T N 0.821 115.310 114.554 -0.109 0.000 2.799 83 T HA 0.659 5.010 4.350 0.001 0.000 0.286 83 T C -0.945 173.591 174.700 -0.272 0.000 0.973 83 T CA 0.308 62.376 62.100 -0.055 0.000 1.035 83 T CB 0.756 69.576 68.868 -0.080 0.000 0.932 83 T HN 0.390 nan 8.240 nan 0.000 0.469 84 Y N 0.088 120.251 120.300 -0.228 0.000 2.602 84 Y HA 0.564 5.115 4.550 0.001 0.000 0.342 84 Y C -0.662 175.153 175.900 -0.142 0.000 1.029 84 Y CA -1.359 56.459 58.100 -0.471 0.000 1.080 84 Y CB 1.606 39.398 38.460 -1.113 0.000 1.284 84 Y HN 0.520 nan 8.280 nan 0.000 0.485 85 W N 0.916 122.147 121.300 -0.115 0.000 2.478 85 W HA 0.468 5.129 4.660 0.001 0.000 0.318 85 W C -0.922 175.645 176.519 0.081 0.000 1.062 85 W CA -1.758 55.589 57.345 0.003 0.000 1.210 85 W CB 1.336 30.825 29.460 0.048 0.000 1.325 85 W HN 0.350 nan 8.180 nan 0.000 0.496 86 c N 3.022 121.857 118.600 0.392 0.000 2.325 86 c HA 0.750 5.320 4.570 0.001 0.000 0.347 86 c C 0.941 175.084 174.090 0.087 0.000 1.263 86 c CA -0.037 56.535 56.329 0.404 0.000 1.806 86 c CB -0.593 42.079 42.510 0.269 0.000 2.405 86 c HN 0.707 nan 8.230 nan 0.000 0.537 87 G N 2.938 111.529 108.800 -0.348 0.000 2.481 87 G HA2 0.640 4.600 3.960 0.001 0.000 0.315 87 G HA3 0.640 4.600 3.960 0.001 0.000 0.315 87 G C -1.282 173.081 174.900 -0.896 0.000 1.231 87 G CA -0.225 44.280 45.100 -0.992 0.000 0.968 87 G HN 0.580 nan 8.290 nan 0.000 0.482 88 V N 1.604 121.179 119.914 -0.565 0.000 2.384 88 V HA 0.245 4.366 4.120 0.001 0.000 0.287 88 V C -0.631 175.289 176.094 -0.290 0.000 1.020 88 V CA -0.743 61.286 62.300 -0.451 0.000 0.850 88 V CB 1.648 33.119 31.823 -0.588 0.000 0.987 88 V HN 0.760 nan 8.190 nan 0.000 0.436 89 D N 4.277 124.607 120.400 -0.117 0.000 2.435 89 D HA 0.131 4.772 4.640 0.001 0.000 0.230 89 D C 0.456 176.604 176.300 -0.254 0.000 1.215 89 D CA -0.102 53.875 54.000 -0.039 0.000 0.947 89 D CB 0.667 41.502 40.800 0.058 0.000 1.048 89 D HN 0.675 nan 8.370 nan 0.000 0.512 90 T N 1.807 116.088 114.554 -0.456 0.000 2.743 90 T HA 0.427 4.778 4.350 0.001 0.000 0.293 90 T C -2.076 172.179 174.700 -0.741 0.000 0.945 90 T CA -1.696 59.881 62.100 -0.871 0.000 1.030 90 T CB 1.604 69.603 68.868 -1.448 0.000 0.912 90 T HN 0.178 nan 8.240 nan 0.000 0.483 91 P HA 0.305 nan 4.420 nan 0.000 0.212 91 P C -1.226 176.171 177.300 0.161 0.000 1.816 91 P CA -0.362 62.681 63.100 -0.095 0.000 0.944 91 P CB -1.000 30.728 31.700 0.046 0.000 1.896 92 W N -0.214 121.112 121.300 0.044 0.000 3.005 92 W HA 0.488 5.149 4.660 0.001 0.000 0.343 92 W C -1.793 174.761 176.519 0.058 0.000 1.243 92 W CA -1.402 55.972 57.345 0.048 0.000 1.186 92 W CB 0.091 29.578 29.460 0.045 0.000 1.453 92 W HN -0.330 nan 8.180 nan 0.000 0.575 93 L N 2.634 124.068 121.223 0.352 0.000 2.490 93 L HA 0.255 4.595 4.340 0.001 0.000 0.274 93 L C -0.055 176.981 176.870 0.277 0.000 1.201 93 L CA 0.385 55.367 54.840 0.236 0.000 0.869 93 L CB 0.172 42.345 42.059 0.190 0.000 1.123 93 L HN 0.626 nan 8.230 nan 0.000 0.484 94 Q N 1.644 121.553 119.800 0.182 0.000 2.271 94 Q HA 0.236 4.577 4.340 0.001 0.000 0.268 94 Q C 0.059 176.151 176.000 0.153 0.000 1.021 94 Q CA -0.571 55.350 55.803 0.196 0.000 0.802 94 Q CB 1.867 30.687 28.738 0.137 0.000 1.282 94 Q HN 0.510 nan 8.270 nan 0.000 0.431 95 D N 1.665 122.158 120.400 0.156 0.000 2.263 95 D HA -0.084 4.556 4.640 0.001 0.000 0.208 95 D C 0.229 176.379 176.300 -0.250 0.000 0.971 95 D CA 1.369 55.353 54.000 -0.028 0.000 0.867 95 D CB 0.316 41.106 40.800 -0.016 0.000 0.929 95 D HN 0.477 nan 8.370 nan 0.000 0.492 96 F N -1.305 118.679 119.950 0.056 0.000 2.735 96 F HA 0.192 4.720 4.527 0.001 0.000 0.308 96 F C 0.410 176.247 175.800 0.061 0.000 1.112 96 F CA -0.534 57.486 58.000 0.033 0.000 1.235 96 F CB 0.166 39.170 39.000 0.007 0.000 1.027 96 F HN -0.171 nan 8.300 nan 0.000 0.528 97 H N -0.258 118.834 119.070 0.037 0.000 3.278 97 H HA -0.195 4.362 4.556 0.001 0.000 0.142 97 H C -0.438 174.856 175.328 -0.056 0.000 1.007 97 H CA -0.081 55.941 56.048 -0.043 0.000 1.045 97 H CB -0.515 29.177 29.762 -0.116 0.000 1.951 97 H HN 0.017 nan 8.280 nan 0.000 0.304 98 D N 2.795 122.768 120.400 -0.712 0.000 2.506 98 D HA 0.144 4.784 4.640 0.001 0.000 0.234 98 D C -2.164 173.938 176.300 -0.330 0.000 1.143 98 D CA -0.129 53.565 54.000 -0.510 0.000 0.871 98 D CB 0.050 40.550 40.800 -0.501 0.000 1.190 98 D HN 0.239 nan 8.370 nan 0.000 0.459 99 P HA 0.037 nan 4.420 nan 0.000 0.267 99 P C -0.595 176.520 177.300 -0.310 0.000 1.205 99 P CA -0.143 62.808 63.100 -0.249 0.000 0.765 99 P CB 0.600 32.155 31.700 -0.242 0.000 0.828 100 V N 1.485 121.192 119.914 -0.345 0.000 2.925 100 V HA 0.630 4.750 4.120 0.001 0.000 0.311 100 V C -0.700 175.221 176.094 -0.287 0.000 1.104 100 V CA -1.038 61.028 62.300 -0.390 0.000 0.954 100 V CB 2.349 33.695 31.823 -0.794 0.000 1.022 100 V HN 0.126 nan 8.190 nan 0.000 0.427 101 V N 2.612 122.439 119.914 -0.146 0.000 2.417 101 V HA 0.481 4.601 4.120 0.001 0.000 0.291 101 V C 0.101 176.222 176.094 0.044 0.000 1.024 101 V CA -0.271 61.995 62.300 -0.056 0.000 0.861 101 V CB 1.330 33.142 31.823 -0.018 0.000 0.985 101 V HN 1.082 nan 8.190 nan 0.000 0.436 102 E N 3.666 123.908 120.200 0.070 0.000 2.227 102 E HA 0.559 4.910 4.350 0.001 0.000 0.282 102 E C -1.436 175.293 176.600 0.215 0.000 1.015 102 E CA -0.362 56.186 56.400 0.247 0.000 0.823 102 E CB 1.600 31.456 29.700 0.259 0.000 1.081 102 E HN 0.493 nan 8.360 nan 0.000 0.396 103 V N 4.138 124.214 119.914 0.271 0.000 2.483 103 V HA 0.182 4.303 4.120 0.001 0.000 0.297 103 V C -0.560 175.688 176.094 0.256 0.000 1.027 103 V CA -0.877 61.577 62.300 0.257 0.000 0.855 103 V CB 1.656 33.704 31.823 0.376 0.000 0.995 103 V HN 0.707 nan 8.190 nan 0.000 0.424 104 E N 3.569 123.887 120.200 0.197 0.000 2.194 104 E HA 0.448 4.799 4.350 0.001 0.000 0.284 104 E C -0.903 175.819 176.600 0.204 0.000 1.035 104 E CA -0.059 56.452 56.400 0.186 0.000 0.836 104 E CB 1.428 31.205 29.700 0.128 0.000 1.070 104 E HN 0.445 nan 8.360 nan 0.000 0.401 105 V N 4.282 124.352 119.914 0.260 0.000 2.394 105 V HA 0.426 4.546 4.120 0.001 0.000 0.282 105 V C -0.190 176.013 176.094 0.181 0.000 1.031 105 V CA -0.430 62.006 62.300 0.226 0.000 0.881 105 V CB 1.601 33.593 31.823 0.281 0.000 0.982 105 V HN 0.680 nan 8.190 nan 0.000 0.451 106 S N 3.311 119.097 115.700 0.143 0.000 2.566 106 S HA 0.790 5.261 4.470 0.001 0.000 0.298 106 S C -0.741 173.916 174.600 0.096 0.000 1.083 106 S CA -0.575 57.705 58.200 0.133 0.000 0.978 106 S CB 2.175 65.469 63.200 0.157 0.000 1.073 106 S HN 0.429 nan 8.310 nan 0.000 0.491 107 V N 3.559 123.516 119.914 0.072 0.000 2.588 107 V HA 0.627 4.747 4.120 0.001 0.000 0.304 107 V C -0.980 175.132 176.094 0.028 0.000 1.042 107 V CA -0.757 61.513 62.300 -0.050 0.000 0.877 107 V CB 1.042 32.838 31.823 -0.045 0.000 0.996 107 V HN 0.823 nan 8.190 nan 0.000 0.425 108 F N 3.886 123.853 119.950 0.027 0.000 2.594 108 F HA 0.944 5.471 4.527 0.001 0.000 0.335 108 F C -2.757 173.053 175.800 0.018 0.000 1.058 108 F CA -3.599 54.413 58.000 0.021 0.000 0.981 108 F CB 0.442 39.453 39.000 0.018 0.000 1.289 108 F HN 0.227 nan 8.300 nan 0.000 0.490 109 P HA 0.154 nan 4.420 nan 0.000 0.269 109 P C 0.023 177.424 177.300 0.169 0.000 1.209 109 P CA -0.038 63.155 63.100 0.154 0.000 0.776 109 P CB 0.853 32.630 31.700 0.128 0.000 0.876 110 A N 2.240 125.100 122.820 0.067 0.000 2.263 110 A HA 0.172 4.492 4.320 0.001 0.000 0.205 110 A C 0.582 178.208 177.584 0.070 0.000 1.226 110 A CA 0.865 52.926 52.037 0.040 0.000 0.810 110 A CB -1.658 17.345 19.000 0.005 0.000 0.784 110 A HN 0.720 nan 8.150 nan 0.000 0.486 111 S N 0.000 115.762 115.700 0.103 0.000 2.498 111 S HA 0.000 4.471 4.470 0.001 0.000 0.327 111 S CA 0.000 58.252 58.200 0.086 0.000 1.107 111 S CB 0.000 63.261 63.200 0.101 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517