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 2av7_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.609 32.600 0.014 0.000 1.302 1 I N 2.060 122.632 120.570 0.002 0.000 2.741 1 I HA -0.050 4.120 4.170 -0.001 0.000 0.288 1 I C -0.250 175.923 176.117 0.093 0.000 1.192 1 I CA 0.995 62.299 61.300 0.007 0.000 1.426 1 I CB 0.284 38.230 38.000 -0.089 0.000 1.367 1 I HN 0.453 nan 8.210 nan 0.000 0.563 2 Q N 7.146 127.017 119.800 0.119 0.000 2.292 2 Q HA 0.545 4.884 4.340 -0.001 0.000 0.270 2 Q C -1.168 174.960 176.000 0.213 0.000 1.024 2 Q CA -0.845 55.079 55.803 0.202 0.000 0.768 2 Q CB 2.539 31.367 28.738 0.150 0.000 1.250 2 Q HN 0.548 nan 8.270 nan 0.000 0.447 3 R N 0.765 121.447 120.500 0.302 0.000 2.670 3 R HA 0.515 4.854 4.340 -0.001 0.000 0.289 3 R C -0.756 175.677 176.300 0.222 0.000 0.965 3 R CA -0.672 55.564 56.100 0.227 0.000 0.899 3 R CB 1.978 32.399 30.300 0.202 0.000 1.173 3 R HN 0.378 nan 8.270 nan 0.000 0.456 4 T N 4.655 119.288 114.554 0.132 0.000 2.832 4 T HA 0.212 4.561 4.350 -0.001 0.000 0.296 4 T C -2.148 172.557 174.700 0.009 0.000 0.968 4 T CA -1.220 60.909 62.100 0.049 0.000 1.107 4 T CB 0.775 69.679 68.868 0.060 0.000 0.916 4 T HN 0.327 nan 8.240 nan 0.000 0.517 5 P HA 0.188 nan 4.420 nan 0.000 0.268 5 P C -0.389 176.912 177.300 0.002 0.000 1.205 5 P CA -0.275 62.797 63.100 -0.046 0.000 0.771 5 P CB 0.699 32.202 31.700 -0.329 0.000 0.858 6 K N 2.528 122.963 120.400 0.058 0.000 2.118 6 K HA 0.574 4.894 4.320 -0.001 0.000 0.267 6 K C -0.079 176.543 176.600 0.037 0.000 0.991 6 K CA -0.641 55.675 56.287 0.049 0.000 0.916 6 K CB 0.720 33.261 32.500 0.068 0.000 1.041 6 K HN 0.411 nan 8.250 nan 0.000 0.455 7 I N 1.797 122.398 120.570 0.053 0.000 2.533 7 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 7 I C -0.783 175.420 176.117 0.144 0.000 1.056 7 I CA -0.606 60.738 61.300 0.074 0.000 1.057 7 I CB 2.117 40.139 38.000 0.036 0.000 1.240 7 I HN 0.370 nan 8.210 nan 0.000 0.423 8 Q N 4.561 124.506 119.800 0.242 0.000 2.337 8 Q HA 0.639 4.979 4.340 -0.001 0.000 0.270 8 Q C -1.438 174.845 176.000 0.471 0.000 1.043 8 Q CA -0.765 55.235 55.803 0.328 0.000 0.794 8 Q CB 3.659 32.589 28.738 0.321 0.000 1.281 8 Q HN 0.516 nan 8.270 nan 0.000 0.446 9 V N 4.783 124.957 119.914 0.433 0.000 2.487 9 V HA 0.787 4.907 4.120 -0.001 0.000 0.298 9 V C -1.880 174.534 176.094 0.534 0.000 1.028 9 V CA -0.214 62.299 62.300 0.355 0.000 0.860 9 V CB 0.881 32.841 31.823 0.228 0.000 0.991 9 V HN 0.768 nan 8.190 nan 0.000 0.427 10 Y N 2.340 122.743 120.300 0.172 0.000 2.702 10 Y HA 0.768 5.318 4.550 -0.001 0.000 0.336 10 Y C -0.602 175.333 175.900 0.059 0.000 1.203 10 Y CA -0.680 57.586 58.100 0.276 0.000 1.072 10 Y CB 0.647 39.240 38.460 0.222 0.000 1.327 10 Y HN 0.714 nan 8.280 nan 0.000 0.456 11 S N 1.016 116.877 115.700 0.267 0.000 2.578 11 S HA 0.426 4.896 4.470 -0.001 0.000 0.283 11 S C 0.855 175.570 174.600 0.191 0.000 1.195 11 S CA -0.462 57.805 58.200 0.112 0.000 1.050 11 S CB 2.129 65.524 63.200 0.326 0.000 1.012 11 S HN 1.042 nan 8.310 nan 0.000 0.511 12 R N 0.941 121.500 120.500 0.097 0.000 2.096 12 R HA -0.122 4.218 4.340 -0.001 0.000 0.240 12 R C 0.206 176.414 176.300 -0.154 0.000 1.139 12 R CA 1.524 57.596 56.100 -0.047 0.000 0.952 12 R CB -0.197 30.016 30.300 -0.144 0.000 0.854 12 R HN 0.796 nan 8.270 nan 0.000 0.436 13 H N -0.860 118.310 119.070 0.166 0.000 2.710 13 H HA 0.325 4.880 4.556 -0.001 0.000 0.361 13 H C -2.323 173.103 175.328 0.162 0.000 1.175 13 H CA -2.630 53.496 56.048 0.131 0.000 1.206 13 H CB 1.281 31.102 29.762 0.099 0.000 1.750 13 H HN 0.013 nan 8.280 nan 0.000 0.553 14 P HA -0.054 nan 4.420 nan 0.000 0.259 14 P C -0.618 176.815 177.300 0.221 0.000 1.163 14 P CA 0.282 63.508 63.100 0.211 0.000 0.760 14 P CB 0.197 31.983 31.700 0.144 0.000 0.762 15 A N 4.032 127.016 122.820 0.273 0.000 2.454 15 A HA 0.211 4.531 4.320 -0.001 0.000 0.260 15 A C 0.143 177.815 177.584 0.148 0.000 1.106 15 A CA 0.039 52.240 52.037 0.275 0.000 0.780 15 A CB -0.106 19.209 19.000 0.524 0.000 1.044 15 A HN 0.543 nan 8.150 nan 0.000 0.498 16 E N 2.472 122.717 120.200 0.074 0.000 2.241 16 E HA 0.175 4.524 4.350 -0.001 0.000 0.263 16 E C -1.089 175.514 176.600 0.004 0.000 0.882 16 E CA -1.070 55.351 56.400 0.036 0.000 0.769 16 E CB 1.225 30.933 29.700 0.013 0.000 1.185 16 E HN 0.685 nan 8.360 nan 0.000 0.415 17 N N 1.530 120.243 118.700 0.022 0.000 2.365 17 N HA 0.020 4.760 4.740 -0.001 0.000 0.265 17 N C 1.020 176.519 175.510 -0.018 0.000 1.288 17 N CA 1.450 54.506 53.050 0.010 0.000 0.869 17 N CB 0.832 39.338 38.487 0.032 0.000 1.071 17 N HN 0.945 nan 8.380 nan 0.000 0.480 18 G N 1.365 110.138 108.800 -0.044 0.000 2.175 18 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 18 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 18 G C -0.171 174.687 174.900 -0.071 0.000 0.982 18 G CA -0.092 44.980 45.100 -0.047 0.000 0.641 18 G HN 0.546 nan 8.290 nan 0.000 0.527 19 K N 1.356 121.699 120.400 -0.095 0.000 2.206 19 K HA 0.575 4.895 4.320 -0.001 0.000 0.264 19 K C 0.515 177.012 176.600 -0.171 0.000 0.967 19 K CA 0.050 56.273 56.287 -0.107 0.000 0.844 19 K CB 1.897 34.349 32.500 -0.081 0.000 1.099 19 K HN 0.416 nan 8.250 nan 0.000 0.441 20 S N 2.464 118.074 115.700 -0.151 0.000 2.592 20 S HA 0.289 4.759 4.470 -0.001 0.000 0.271 20 S C 0.039 174.558 174.600 -0.135 0.000 1.326 20 S CA -0.372 57.715 58.200 -0.188 0.000 1.024 20 S CB 0.867 63.985 63.200 -0.137 0.000 0.921 20 S HN 0.719 nan 8.310 nan 0.000 0.527 21 N N -0.301 118.312 118.700 -0.146 0.000 3.449 21 N HA 0.532 5.272 4.740 -0.001 0.000 0.312 21 N C -2.230 173.382 175.510 0.170 0.000 1.582 21 N CA -0.658 52.451 53.050 0.099 0.000 0.850 21 N CB 0.956 39.407 38.487 -0.059 0.000 1.822 21 N HN 0.603 nan 8.380 nan 0.000 0.577 22 F N 0.801 120.906 119.950 0.257 0.000 2.556 22 F HA 0.512 5.038 4.527 -0.001 0.000 0.314 22 F C -0.309 175.496 175.800 0.009 0.000 1.106 22 F CA -0.673 57.434 58.000 0.179 0.000 0.911 22 F CB 1.600 40.639 39.000 0.066 0.000 1.190 22 F HN 0.233 nan 8.300 nan 0.000 0.448 23 L N 4.645 125.736 121.223 -0.221 0.000 2.289 23 L HA 0.549 4.889 4.340 -0.001 0.000 0.285 23 L C -0.923 175.742 176.870 -0.343 0.000 1.049 23 L CA -0.167 54.228 54.840 -0.743 0.000 0.804 23 L CB 0.499 41.665 42.059 -1.488 0.000 1.195 23 L HN 0.451 nan 8.230 nan 0.000 0.428 24 N N 3.411 121.845 118.700 -0.444 0.000 2.314 24 N HA 0.424 5.164 4.740 -0.001 0.000 0.304 24 N C -1.470 173.859 175.510 -0.302 0.000 1.073 24 N CA -0.321 52.502 53.050 -0.380 0.000 0.822 24 N CB 1.856 39.814 38.487 -0.882 0.000 1.280 24 N HN 0.621 nan 8.380 nan 0.000 0.489 25 c N 3.564 122.166 118.600 0.004 0.000 2.344 25 c HA 0.409 4.978 4.570 -0.001 0.000 0.326 25 c C -0.992 173.293 174.090 0.324 0.000 1.201 25 c CA -0.762 55.644 56.329 0.130 0.000 1.410 25 c CB -1.284 41.269 42.510 0.072 0.000 2.070 25 c HN 0.665 nan 8.230 nan 0.000 0.445 26 Y N 6.806 127.280 120.300 0.290 0.000 2.404 26 Y HA 0.545 5.095 4.550 -0.000 0.000 0.344 26 Y C 0.027 176.097 175.900 0.284 0.000 0.970 26 Y CA -0.519 57.785 58.100 0.341 0.000 1.180 26 Y CB 1.001 39.712 38.460 0.419 0.000 1.138 26 Y HN 0.641 nan 8.280 nan 0.000 0.510 27 V N 3.809 123.683 119.914 -0.067 0.000 2.435 27 V HA 0.909 5.029 4.120 -0.001 0.000 0.290 27 V C -0.357 175.758 176.094 0.035 0.000 1.030 27 V CA -0.285 61.993 62.300 -0.036 0.000 0.881 27 V CB 0.710 32.497 31.823 -0.059 0.000 0.983 27 V HN 0.804 nan 8.190 nan 0.000 0.445 28 S N 1.834 117.598 115.700 0.106 0.000 2.656 28 S HA 0.840 5.310 4.470 -0.001 0.000 0.273 28 S C 0.638 175.385 174.600 0.244 0.000 1.168 28 S CA -0.021 58.261 58.200 0.136 0.000 0.817 28 S CB 1.192 64.315 63.200 -0.129 0.000 1.146 28 S HN 2.576 nan 8.310 nan 0.000 0.475 29 G N 0.273 109.154 108.800 0.135 0.000 2.168 29 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.257 29 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.257 29 G C -0.215 174.795 174.900 0.183 0.000 0.997 29 G CA 0.777 45.950 45.100 0.123 0.000 0.708 29 G HN 1.633 nan 8.290 nan 0.000 0.520 30 F N -1.156 118.865 119.950 0.118 0.000 2.497 30 F HA 0.924 5.450 4.527 -0.001 0.000 0.331 30 F C 0.064 176.075 175.800 0.351 0.000 1.060 30 F CA -1.890 56.166 58.000 0.094 0.000 0.989 30 F CB 1.466 40.355 39.000 -0.185 0.000 1.245 30 F HN 0.169 nan 8.300 nan 0.000 0.486 31 H N 0.813 120.184 119.070 0.503 0.000 3.085 31 H HA 0.327 4.882 4.556 -0.001 0.000 0.356 31 H C -2.988 172.637 175.328 0.494 0.000 1.178 31 H CA -1.446 54.904 56.048 0.502 0.000 1.214 31 H CB 3.173 33.099 29.762 0.272 0.000 1.881 31 H HN 0.473 nan 8.280 nan 0.000 0.538 32 P HA 0.036 nan 4.420 nan 0.000 0.293 32 P C 0.575 177.935 177.300 0.100 0.000 1.298 32 P CA -0.096 63.053 63.100 0.082 0.000 0.757 32 P CB 0.883 32.620 31.700 0.060 0.000 1.262 33 S N -2.385 113.116 115.700 -0.331 0.000 2.496 33 S HA -0.036 4.434 4.470 -0.001 0.000 0.224 33 S C 0.738 175.318 174.600 -0.033 0.000 0.996 33 S CA -0.089 57.811 58.200 -0.500 0.000 0.927 33 S CB -0.951 61.431 63.200 -1.363 0.000 0.774 33 S HN 0.605 nan 8.310 nan 0.000 0.524 34 D N 1.280 121.643 120.400 -0.062 0.000 2.383 34 D HA 0.383 5.022 4.640 -0.001 0.000 0.252 34 D C -0.297 175.993 176.300 -0.016 0.000 1.166 34 D CA -0.193 53.778 54.000 -0.047 0.000 0.879 34 D CB 1.073 41.826 40.800 -0.078 0.000 1.164 34 D HN 0.406 nan 8.370 nan 0.000 0.462 35 I N 0.168 120.709 120.570 -0.047 0.000 3.004 35 I HA 0.261 4.430 4.170 -0.001 0.000 0.305 35 I C -1.764 174.266 176.117 -0.144 0.000 1.312 35 I CA -0.850 60.388 61.300 -0.104 0.000 0.992 35 I CB 2.806 40.614 38.000 -0.320 0.000 1.282 35 I HN 0.453 nan 8.210 nan 0.000 0.449 36 E N 4.843 124.938 120.200 -0.176 0.000 2.199 36 E HA 0.668 5.018 4.350 -0.001 0.000 0.265 36 E C -1.975 174.440 176.600 -0.308 0.000 0.882 36 E CA -0.627 55.657 56.400 -0.194 0.000 0.759 36 E CB 2.010 31.633 29.700 -0.128 0.000 1.148 36 E HN 0.388 nan 8.360 nan 0.000 0.412 37 V N 4.536 124.164 119.914 -0.475 0.000 2.577 37 V HA 0.414 4.533 4.120 -0.001 0.000 0.303 37 V C -0.791 175.012 176.094 -0.485 0.000 1.042 37 V CA -0.908 61.009 62.300 -0.638 0.000 0.872 37 V CB 1.895 32.944 31.823 -1.290 0.000 0.998 37 V HN 0.728 nan 8.190 nan 0.000 0.423 38 D N 3.571 123.809 120.400 -0.269 0.000 2.527 38 D HA 0.641 5.280 4.640 -0.001 0.000 0.233 38 D C -0.891 175.348 176.300 -0.101 0.000 1.063 38 D CA -0.358 53.556 54.000 -0.143 0.000 0.880 38 D CB 3.080 43.824 40.800 -0.093 0.000 1.457 38 D HN 0.306 nan 8.370 nan 0.000 0.475 39 L N 1.594 122.787 121.223 -0.051 0.000 2.317 39 L HA 0.522 4.862 4.340 -0.001 0.000 0.281 39 L C -0.505 176.361 176.870 -0.006 0.000 1.024 39 L CA -0.709 54.114 54.840 -0.029 0.000 0.810 39 L CB 1.394 43.432 42.059 -0.036 0.000 1.240 39 L HN 0.114 nan 8.230 nan 0.000 0.427 40 L N 3.454 124.684 121.223 0.011 0.000 2.362 40 L HA 0.563 4.902 4.340 -0.001 0.000 0.271 40 L C -0.472 176.372 176.870 -0.043 0.000 1.002 40 L CA -0.718 54.115 54.840 -0.012 0.000 0.818 40 L CB 2.151 44.198 42.059 -0.020 0.000 1.298 40 L HN 0.508 nan 8.230 nan 0.000 0.420 41 K N 3.357 123.684 120.400 -0.122 0.000 2.425 41 K HA 0.285 4.604 4.320 -0.001 0.000 0.259 41 K C -0.451 176.002 176.600 -0.245 0.000 0.978 41 K CA -0.468 55.606 56.287 -0.355 0.000 0.883 41 K CB 0.672 32.995 32.500 -0.294 0.000 1.110 41 K HN 0.658 nan 8.250 nan 0.000 0.436 42 N N 3.442 121.985 118.700 -0.261 0.000 2.725 42 N HA -0.224 4.516 4.740 -0.001 0.000 0.251 42 N C 0.579 176.041 175.510 -0.081 0.000 1.031 42 N CA 1.488 54.457 53.050 -0.135 0.000 0.720 42 N CB -1.210 37.210 38.487 -0.112 0.000 0.930 42 N HN 1.128 nan 8.380 nan 0.000 0.543 43 G N -0.550 108.210 108.800 -0.068 0.000 2.267 43 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.257 43 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.257 43 G C -0.134 174.742 174.900 -0.039 0.000 0.998 43 G CA 0.759 45.834 45.100 -0.041 0.000 0.620 43 G HN 0.695 nan 8.290 nan 0.000 0.529 44 E N 0.806 120.977 120.200 -0.049 0.000 2.227 44 E HA 0.490 4.840 4.350 -0.001 0.000 0.282 44 E C 0.724 177.305 176.600 -0.031 0.000 1.015 44 E CA -0.950 55.428 56.400 -0.036 0.000 0.823 44 E CB 0.449 30.129 29.700 -0.033 0.000 1.081 44 E HN 0.356 nan 8.360 nan 0.000 0.396 45 R N 4.941 125.427 120.500 -0.023 0.000 2.522 45 R HA 0.088 4.428 4.340 -0.001 0.000 0.284 45 R C -0.390 175.905 176.300 -0.009 0.000 1.032 45 R CA -0.053 56.036 56.100 -0.018 0.000 1.049 45 R CB 0.301 30.589 30.300 -0.020 0.000 0.956 45 R HN 0.573 nan 8.270 nan 0.000 0.422 46 I N 4.791 125.359 120.570 -0.002 0.000 2.395 46 I HA 0.005 4.174 4.170 -0.001 0.000 0.289 46 I C 1.450 177.571 176.117 0.006 0.000 1.023 46 I CA 0.015 61.320 61.300 0.009 0.000 1.350 46 I CB 1.713 39.726 38.000 0.023 0.000 1.409 46 I HN 0.765 nan 8.210 nan 0.000 0.507 47 E N 4.605 124.809 120.200 0.005 0.000 2.276 47 E HA -0.011 4.339 4.350 -0.001 0.000 0.193 47 E C 0.374 176.975 176.600 0.002 0.000 0.983 47 E CA 0.286 56.689 56.400 0.005 0.000 0.861 47 E CB 0.060 29.762 29.700 0.003 0.000 0.817 47 E HN 0.433 nan 8.360 nan 0.000 0.485 48 K N 1.976 122.373 120.400 -0.004 0.000 2.307 48 K HA 0.230 4.550 4.320 -0.001 0.000 0.240 48 K C -1.313 175.265 176.600 -0.036 0.000 1.214 48 K CA -0.200 56.077 56.287 -0.016 0.000 1.149 48 K CB 0.956 33.448 32.500 -0.013 0.000 1.668 48 K HN -0.054 nan 8.250 nan 0.000 0.314 49 V N 1.833 121.726 119.914 -0.034 0.000 2.448 49 V HA 0.251 4.371 4.120 -0.001 0.000 0.295 49 V C -0.006 176.004 176.094 -0.140 0.000 1.025 49 V CA -0.848 61.416 62.300 -0.060 0.000 0.859 49 V CB 1.721 33.568 31.823 0.039 0.000 0.988 49 V HN 0.487 nan 8.190 nan 0.000 0.431 50 E N 2.158 122.100 120.200 -0.430 0.000 2.243 50 E HA 0.703 5.053 4.350 -0.001 0.000 0.260 50 E C -1.087 175.099 176.600 -0.691 0.000 0.985 50 E CA -0.672 55.373 56.400 -0.592 0.000 0.858 50 E CB 1.755 31.011 29.700 -0.740 0.000 1.210 50 E HN 0.967 nan 8.360 nan 0.000 0.411 51 H N -2.344 116.409 119.070 -0.529 0.000 2.928 51 H HA 0.540 5.096 4.556 -0.001 0.000 0.371 51 H C -0.836 174.422 175.328 -0.117 0.000 1.186 51 H CA -1.122 54.627 56.048 -0.498 0.000 1.134 51 H CB 0.918 29.958 29.762 -1.204 0.000 1.824 51 H HN 0.395 nan 8.280 nan 0.000 0.554 52 S N 0.685 116.476 115.700 0.151 0.000 2.608 52 S HA 0.108 4.577 4.470 -0.001 0.000 0.261 52 S C -0.281 174.407 174.600 0.147 0.000 1.314 52 S CA -0.773 57.519 58.200 0.153 0.000 0.992 52 S CB 0.429 63.749 63.200 0.201 0.000 0.935 52 S HN 0.681 nan 8.310 nan 0.000 0.564 53 D N 0.876 121.327 120.400 0.086 0.000 2.350 53 D HA 0.181 4.821 4.640 -0.001 0.000 0.249 53 D C 0.087 176.425 176.300 0.064 0.000 1.119 53 D CA -0.327 53.718 54.000 0.074 0.000 0.886 53 D CB 0.603 41.423 40.800 0.033 0.000 1.195 53 D HN 0.490 nan 8.370 nan 0.000 0.437 54 L N 2.167 123.436 121.223 0.077 0.000 2.559 54 L HA 0.042 4.381 4.340 -0.001 0.000 0.274 54 L C 0.208 177.086 176.870 0.015 0.000 1.205 54 L CA 1.098 55.971 54.840 0.055 0.000 0.907 54 L CB 0.192 42.285 42.059 0.058 0.000 1.153 54 L HN 0.264 nan 8.230 nan 0.000 0.490 55 S N 3.629 119.245 115.700 -0.140 0.000 2.794 55 S HA 0.888 5.358 4.470 -0.001 0.000 0.299 55 S C -1.185 173.185 174.600 -0.382 0.000 1.179 55 S CA -0.411 57.587 58.200 -0.338 0.000 0.838 55 S CB 0.918 63.802 63.200 -0.526 0.000 1.206 55 S HN 0.539 nan 8.310 nan 0.000 0.523 56 F N -0.841 118.891 119.950 -0.364 0.000 2.686 56 F HA 0.824 5.351 4.527 -0.000 0.000 0.311 56 F C -0.273 175.554 175.800 0.046 0.000 1.128 56 F CA -0.935 56.926 58.000 -0.233 0.000 0.946 56 F CB 0.877 39.654 39.000 -0.371 0.000 1.336 56 F HN 0.386 nan 8.300 nan 0.000 0.457 57 S N 0.265 116.142 115.700 0.296 0.000 2.738 57 S HA 0.310 4.780 4.470 -0.001 0.000 0.284 57 S C 0.865 175.455 174.600 -0.017 0.000 1.146 57 S CA -0.731 57.561 58.200 0.153 0.000 0.997 57 S CB 1.516 64.787 63.200 0.117 0.000 1.081 57 S HN 0.730 nan 8.310 nan 0.000 0.553 58 K N 1.389 121.719 120.400 -0.117 0.000 2.113 58 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 58 K C 1.184 177.519 176.600 -0.441 0.000 1.047 58 K CA 1.783 57.908 56.287 -0.270 0.000 0.928 58 K CB -0.194 32.199 32.500 -0.178 0.000 0.716 58 K HN 0.654 nan 8.250 nan 0.000 0.446 59 D N -2.297 117.955 120.400 -0.247 0.000 2.336 59 D HA -0.117 4.522 4.640 -0.001 0.000 0.229 59 D C -0.156 176.104 176.300 -0.066 0.000 1.061 59 D CA 0.148 54.041 54.000 -0.178 0.000 0.875 59 D CB -0.365 40.415 40.800 -0.033 0.000 0.904 59 D HN 0.460 nan 8.370 nan 0.000 0.525 60 W N -0.009 121.259 121.300 -0.053 0.000 1.432 60 W HA -0.264 4.396 4.660 -0.000 0.000 0.247 60 W C 0.301 176.586 176.519 -0.391 0.000 1.009 60 W CA 0.393 57.584 57.345 -0.257 0.000 0.410 60 W CB -2.388 26.869 29.460 -0.338 0.000 2.021 60 W HN 0.184 nan 8.180 nan 0.000 1.167 61 S N 0.772 116.449 115.700 -0.039 0.000 2.584 61 S HA 0.633 5.103 4.470 -0.001 0.000 0.273 61 S C -0.191 174.243 174.600 -0.276 0.000 1.311 61 S CA -0.634 57.499 58.200 -0.112 0.000 1.034 61 S CB 0.889 64.100 63.200 0.019 0.000 0.939 61 S HN 0.059 nan 8.310 nan 0.000 0.513 62 F N 1.854 121.593 119.950 -0.352 0.000 2.380 62 F HA 0.529 5.055 4.527 -0.001 0.000 0.325 62 F C 0.272 175.670 175.800 -0.670 0.000 1.136 62 F CA -0.493 57.137 58.000 -0.617 0.000 1.171 62 F CB 0.693 39.064 39.000 -1.048 0.000 1.230 62 F HN 0.753 nan 8.300 nan 0.000 0.554 63 Y N -0.290 119.961 120.300 -0.081 0.000 2.534 63 Y HA 0.834 5.384 4.550 -0.000 0.000 0.345 63 Y C -2.012 174.035 175.900 0.245 0.000 1.031 63 Y CA -1.817 56.318 58.100 0.057 0.000 1.022 63 Y CB 1.139 39.624 38.460 0.042 0.000 1.292 63 Y HN 0.456 nan 8.280 nan 0.000 0.459 64 L N 3.576 125.091 121.223 0.486 0.000 2.434 64 L HA 0.533 4.873 4.340 -0.001 0.000 0.260 64 L C -1.607 175.562 176.870 0.498 0.000 0.983 64 L CA -1.114 53.989 54.840 0.438 0.000 0.820 64 L CB 2.555 44.889 42.059 0.457 0.000 1.361 64 L HN 0.744 nan 8.230 nan 0.000 0.410 65 L N 2.247 123.753 121.223 0.471 0.000 2.287 65 L HA 0.527 4.867 4.340 -0.001 0.000 0.287 65 L C -1.335 175.764 176.870 0.382 0.000 1.022 65 L CA 0.083 55.226 54.840 0.505 0.000 0.814 65 L CB 0.779 43.098 42.059 0.433 0.000 1.217 65 L HN 0.266 nan 8.230 nan 0.000 0.420 66 Y N 5.394 125.882 120.300 0.313 0.000 2.361 66 Y HA 0.623 5.173 4.550 -0.001 0.000 0.332 66 Y C -0.599 175.442 175.900 0.235 0.000 1.101 66 Y CA -0.088 58.142 58.100 0.216 0.000 1.137 66 Y CB 1.490 40.003 38.460 0.087 0.000 1.207 66 Y HN 0.601 nan 8.280 nan 0.000 0.463 67 Y N -0.976 119.417 120.300 0.155 0.000 2.581 67 Y HA 0.742 5.291 4.550 -0.000 0.000 0.337 67 Y C -1.100 174.881 175.900 0.134 0.000 1.108 67 Y CA -1.271 56.895 58.100 0.110 0.000 1.033 67 Y CB 1.729 40.257 38.460 0.114 0.000 1.318 67 Y HN 0.513 nan 8.280 nan 0.000 0.459 68 T N 1.287 115.967 114.554 0.211 0.000 2.982 68 T HA 0.324 4.674 4.350 -0.001 0.000 0.321 68 T C -1.492 173.141 174.700 -0.111 0.000 1.229 68 T CA -0.678 61.453 62.100 0.051 0.000 1.044 68 T CB 1.407 70.248 68.868 -0.046 0.000 1.184 68 T HN 0.802 nan 8.240 nan 0.000 0.477 69 E N 2.426 122.420 120.200 -0.342 0.000 2.415 69 E HA 0.452 4.802 4.350 -0.001 0.000 0.263 69 E C -0.571 175.934 176.600 -0.158 0.000 0.995 69 E CA 0.248 56.268 56.400 -0.633 0.000 0.915 69 E CB 0.314 29.722 29.700 -0.485 0.000 0.951 69 E HN 0.413 nan 8.360 nan 0.000 0.449 70 F N -0.704 119.006 119.950 -0.401 0.000 2.686 70 F HA 0.509 5.036 4.527 -0.001 0.000 0.311 70 F C -1.145 174.525 175.800 -0.217 0.000 1.128 70 F CA -1.323 56.513 58.000 -0.274 0.000 0.946 70 F CB 1.196 39.968 39.000 -0.380 0.000 1.336 70 F HN 0.063 nan 8.300 nan 0.000 0.457 71 T N 4.286 118.591 114.554 -0.415 0.000 2.893 71 T HA 0.456 4.806 4.350 -0.001 0.000 0.324 71 T C -2.820 171.625 174.700 -0.424 0.000 1.082 71 T CA -1.148 60.678 62.100 -0.457 0.000 0.983 71 T CB 1.073 69.829 68.868 -0.186 0.000 1.005 71 T HN 0.438 nan 8.240 nan 0.000 0.475 72 P HA 0.238 nan 4.420 nan 0.000 0.271 72 P C -0.064 177.254 177.300 0.030 0.000 1.216 72 P CA -0.165 62.830 63.100 -0.174 0.000 0.776 72 P CB 0.655 32.318 31.700 -0.062 0.000 0.881 73 T N -2.130 112.529 114.554 0.176 0.000 2.883 73 T HA 0.261 4.610 4.350 -0.001 0.000 0.284 73 T C 1.025 175.821 174.700 0.160 0.000 1.041 73 T CA -0.651 61.526 62.100 0.129 0.000 1.007 73 T CB 1.630 70.565 68.868 0.111 0.000 1.220 73 T HN 0.423 nan 8.240 nan 0.000 0.552 74 E N 0.302 120.565 120.200 0.104 0.000 2.106 74 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 74 E C 1.851 178.508 176.600 0.096 0.000 0.984 74 E CA 1.075 57.528 56.400 0.089 0.000 0.806 74 E CB -0.012 29.720 29.700 0.055 0.000 0.750 74 E HN 0.697 nan 8.360 nan 0.000 0.458 75 K N -0.071 120.385 120.400 0.094 0.000 2.323 75 K HA 0.030 4.350 4.320 -0.001 0.000 0.197 75 K C -0.166 176.491 176.600 0.095 0.000 1.043 75 K CA 0.114 56.448 56.287 0.077 0.000 0.997 75 K CB 0.240 32.771 32.500 0.051 0.000 0.807 75 K HN -0.092 nan 8.250 nan 0.000 0.497 76 D N 2.789 123.278 120.400 0.148 0.000 2.350 76 D HA 0.120 4.760 4.640 -0.001 0.000 0.249 76 D C -0.515 175.891 176.300 0.177 0.000 1.119 76 D CA 0.246 54.315 54.000 0.114 0.000 0.886 76 D CB 1.204 42.105 40.800 0.168 0.000 1.195 76 D HN 0.177 nan 8.370 nan 0.000 0.437 77 E N 1.440 121.641 120.200 0.001 0.000 2.191 77 E HA 0.366 4.716 4.350 -0.001 0.000 0.274 77 E C -0.804 175.747 176.600 -0.081 0.000 0.948 77 E CA -0.663 55.796 56.400 0.098 0.000 0.802 77 E CB 1.588 31.318 29.700 0.051 0.000 1.137 77 E HN 0.347 nan 8.360 nan 0.000 0.397 78 Y N 0.071 120.535 120.300 0.274 0.000 2.536 78 Y HA 0.669 5.219 4.550 -0.000 0.000 0.347 78 Y C -0.026 175.976 175.900 0.169 0.000 1.000 78 Y CA -0.712 57.487 58.100 0.165 0.000 1.051 78 Y CB 2.362 40.849 38.460 0.045 0.000 1.259 78 Y HN 0.620 nan 8.280 nan 0.000 0.468 79 A N 0.412 123.358 122.820 0.210 0.000 2.609 79 A HA 0.662 4.981 4.320 -0.001 0.000 0.291 79 A C -1.896 175.732 177.584 0.073 0.000 1.096 79 A CA -0.744 51.380 52.037 0.144 0.000 0.684 79 A CB 1.119 20.173 19.000 0.090 0.000 1.282 79 A HN 0.846 nan 8.150 nan 0.000 0.412 80 c N 1.015 119.647 118.600 0.054 0.000 2.379 80 c HA 0.835 5.404 4.570 -0.001 0.000 0.323 80 c C 0.003 174.081 174.090 -0.021 0.000 1.262 80 c CA -0.469 55.861 56.329 0.001 0.000 1.581 80 c CB 0.357 42.873 42.510 0.009 0.000 2.221 80 c HN 0.885 nan 8.230 nan 0.000 0.497 81 R N 4.864 125.328 120.500 -0.060 0.000 2.343 81 R HA 0.738 5.078 4.340 -0.001 0.000 0.320 81 R C -1.667 174.563 176.300 -0.118 0.000 0.956 81 R CA -0.329 55.730 56.100 -0.068 0.000 0.836 81 R CB 1.331 31.597 30.300 -0.057 0.000 1.151 81 R HN 0.666 nan 8.270 nan 0.000 0.450 82 V N 4.834 124.682 119.914 -0.109 0.000 2.495 82 V HA 0.404 4.524 4.120 -0.001 0.000 0.298 82 V C -0.424 175.607 176.094 -0.105 0.000 1.031 82 V CA -0.941 61.270 62.300 -0.150 0.000 0.871 82 V CB 1.811 33.534 31.823 -0.168 0.000 0.988 82 V HN 0.782 nan 8.190 nan 0.000 0.432 83 N N 2.941 121.576 118.700 -0.108 0.000 2.314 83 N HA 0.573 5.313 4.740 -0.001 0.000 0.304 83 N C -1.187 174.314 175.510 -0.014 0.000 1.073 83 N CA -0.435 52.580 53.050 -0.058 0.000 0.822 83 N CB 2.130 40.579 38.487 -0.064 0.000 1.280 83 N HN 0.882 nan 8.380 nan 0.000 0.489 84 H N 0.369 119.374 119.070 -0.109 0.000 3.024 84 H HA 0.051 4.607 4.556 -0.001 0.000 0.324 84 H C -0.090 175.210 175.328 -0.047 0.000 1.347 84 H CA -0.424 55.563 56.048 -0.101 0.000 1.182 84 H CB 1.635 31.316 29.762 -0.136 0.000 1.889 84 H HN 0.238 nan 8.280 nan 0.000 0.528 85 V N 2.860 122.475 119.914 -0.498 0.000 2.568 85 V HA -0.206 3.913 4.120 -0.001 0.000 0.253 85 V C 2.109 178.176 176.094 -0.047 0.000 1.072 85 V CA 3.050 65.207 62.300 -0.238 0.000 1.084 85 V CB -0.572 31.096 31.823 -0.259 0.000 0.676 85 V HN 0.881 nan 8.190 nan 0.000 0.469 86 T N -2.163 112.465 114.554 0.125 0.000 3.067 86 T HA 0.164 4.513 4.350 -0.001 0.000 0.261 86 T C 0.603 175.373 174.700 0.116 0.000 1.110 86 T CA 0.172 62.378 62.100 0.177 0.000 1.113 86 T CB -0.337 68.707 68.868 0.292 0.000 0.917 86 T HN 0.359 nan 8.240 nan 0.000 0.499 87 L N 2.681 123.966 121.223 0.104 0.000 2.275 87 L HA 0.419 4.758 4.340 -0.001 0.000 0.288 87 L C 1.625 178.510 176.870 0.025 0.000 1.046 87 L CA -0.621 54.252 54.840 0.054 0.000 0.805 87 L CB 1.537 43.621 42.059 0.042 0.000 1.193 87 L HN 0.184 nan 8.230 nan 0.000 0.426 88 S N 1.468 117.179 115.700 0.019 0.000 2.461 88 S HA 0.065 4.534 4.470 -0.001 0.000 0.228 88 S C 0.707 175.308 174.600 0.002 0.000 1.005 88 S CA 0.184 58.389 58.200 0.008 0.000 0.942 88 S CB 0.195 63.401 63.200 0.009 0.000 0.776 88 S HN 0.644 nan 8.310 nan 0.000 0.514 89 Q N 1.112 120.913 119.800 0.003 0.000 2.433 89 Q HA 0.572 4.912 4.340 -0.001 0.000 0.279 89 Q C -3.111 172.884 176.000 -0.007 0.000 1.105 89 Q CA -2.422 53.379 55.803 -0.003 0.000 0.815 89 Q CB 1.316 30.053 28.738 -0.001 0.000 1.403 89 Q HN 0.101 nan 8.270 nan 0.000 0.435 90 P HA 0.064 nan 4.420 nan 0.000 0.268 90 P C -0.585 176.704 177.300 -0.018 0.000 1.204 90 P CA -0.130 62.956 63.100 -0.023 0.000 0.768 90 P CB 0.468 32.151 31.700 -0.028 0.000 0.842 91 K N 4.016 124.401 120.400 -0.024 0.000 2.253 91 K HA 0.388 4.707 4.320 -0.001 0.000 0.277 91 K C -0.941 175.648 176.600 -0.017 0.000 1.053 91 K CA -0.243 56.034 56.287 -0.016 0.000 0.892 91 K CB -0.371 32.118 32.500 -0.018 0.000 1.102 91 K HN 0.321 nan 8.250 nan 0.000 0.469 92 I N 4.941 125.509 120.570 -0.003 0.000 2.339 92 I HA 0.288 4.457 4.170 -0.001 0.000 0.290 92 I C -0.739 175.394 176.117 0.026 0.000 0.994 92 I CA -1.116 60.188 61.300 0.006 0.000 1.191 92 I CB 1.759 39.763 38.000 0.007 0.000 1.343 92 I HN 0.183 nan 8.210 nan 0.000 0.458 93 V N 6.857 126.795 119.914 0.041 0.000 2.384 93 V HA 0.315 4.434 4.120 -0.001 0.000 0.287 93 V C 0.149 176.306 176.094 0.105 0.000 1.020 93 V CA -0.984 61.357 62.300 0.068 0.000 0.850 93 V CB 1.451 33.321 31.823 0.079 0.000 0.987 93 V HN 0.624 nan 8.190 nan 0.000 0.436 94 K N 3.254 123.720 120.400 0.110 0.000 2.270 94 K HA 0.164 4.484 4.320 -0.001 0.000 0.276 94 K C -0.494 176.242 176.600 0.226 0.000 1.023 94 K CA -0.472 55.906 56.287 0.151 0.000 0.955 94 K CB 1.118 33.680 32.500 0.103 0.000 0.975 94 K HN 0.672 nan 8.250 nan 0.000 0.471 95 W N 4.174 125.530 121.300 0.093 0.000 2.368 95 W HA 0.005 4.664 4.660 -0.001 0.000 0.316 95 W C -0.470 176.118 176.519 0.114 0.000 1.375 95 W CA 0.077 57.487 57.345 0.108 0.000 1.261 95 W CB 0.233 29.764 29.460 0.119 0.000 1.298 95 W HN 0.439 nan 8.180 nan 0.000 0.539 96 D N 5.753 125.955 120.400 -0.331 0.000 2.425 96 D HA 0.156 4.795 4.640 -0.001 0.000 0.240 96 D C 1.404 177.293 176.300 -0.684 0.000 1.080 96 D CA -0.572 53.169 54.000 -0.432 0.000 0.836 96 D CB 1.170 41.880 40.800 -0.150 0.000 1.125 96 D HN 0.648 nan 8.370 nan 0.000 0.525 97 R N 2.301 122.249 120.500 -0.920 0.000 2.241 97 R HA -0.067 4.273 4.340 -0.001 0.000 0.224 97 R C -0.167 176.039 176.300 -0.156 0.000 1.101 97 R CA 0.879 56.611 56.100 -0.614 0.000 0.995 97 R CB -0.040 29.954 30.300 -0.510 0.000 0.870 97 R HN 0.224 nan 8.270 nan 0.000 0.463 98 D N 0.316 120.627 120.400 -0.148 0.000 2.324 98 D HA 0.134 4.773 4.640 -0.001 0.000 0.235 98 D C 0.456 176.747 176.300 -0.015 0.000 1.095 98 D CA 0.604 54.572 54.000 -0.054 0.000 0.871 98 D CB 0.212 40.978 40.800 -0.057 0.000 0.906 98 D HN 0.330 nan 8.370 nan 0.000 0.522 99 M N 0.000 119.606 119.600 0.010 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.627 32.600 0.045 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411