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 3h7b_1_B 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 0.000 176.310 176.300 0.016 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 I N 2.728 123.295 120.570 -0.006 0.000 2.752 1 I HA -0.080 2.834 4.170 -2.094 0.000 0.289 1 I C -0.285 175.880 176.117 0.080 0.000 1.197 1 I CA 1.158 62.456 61.300 -0.004 0.000 1.432 1 I CB 0.297 38.233 38.000 -0.106 0.000 1.359 1 I HN 0.507 nan 8.210 nan 0.000 0.571 2 Q N 7.271 127.138 119.800 0.111 0.000 2.271 2 Q HA 0.545 3.629 4.340 -2.094 0.000 0.268 2 Q C -1.214 174.904 176.000 0.197 0.000 1.021 2 Q CA -0.874 55.048 55.803 0.199 0.000 0.802 2 Q CB 2.592 31.426 28.738 0.161 0.000 1.282 2 Q HN 0.549 nan 8.270 nan 0.000 0.431 3 R N 0.961 121.626 120.500 0.275 0.000 2.621 3 R HA 0.505 3.589 4.340 -2.094 0.000 0.292 3 R C -0.774 175.632 176.300 0.176 0.000 0.969 3 R CA -0.731 55.489 56.100 0.199 0.000 0.887 3 R CB 2.051 32.460 30.300 0.181 0.000 1.180 3 R HN 0.436 nan 8.270 nan 0.000 0.450 4 T N 4.444 119.059 114.554 0.103 0.000 2.884 4 T HA 0.187 3.281 4.350 -2.094 0.000 0.298 4 T C -2.131 172.564 174.700 -0.008 0.000 0.998 4 T CA -1.198 60.919 62.100 0.028 0.000 1.124 4 T CB 0.710 69.606 68.868 0.047 0.000 0.931 4 T HN 0.316 nan 8.240 nan 0.000 0.531 5 P HA 0.205 nan 4.420 nan 0.000 0.271 5 P C -0.384 176.917 177.300 0.002 0.000 1.216 5 P CA -0.388 62.693 63.100 -0.032 0.000 0.771 5 P CB 0.610 32.149 31.700 -0.268 0.000 0.864 6 K N 2.910 123.338 120.400 0.046 0.000 2.237 6 K HA 0.468 3.531 4.320 -2.094 0.000 0.270 6 K C 0.084 176.699 176.600 0.025 0.000 1.015 6 K CA -0.373 55.935 56.287 0.035 0.000 0.949 6 K CB 0.488 33.013 32.500 0.042 0.000 0.976 6 K HN 0.445 nan 8.250 nan 0.000 0.472 7 I N 2.320 122.919 120.570 0.048 0.000 2.499 7 I HA 0.175 3.089 4.170 -2.094 0.000 0.288 7 I C -0.672 175.533 176.117 0.147 0.000 1.048 7 I CA -0.673 60.671 61.300 0.074 0.000 1.062 7 I CB 2.001 40.026 38.000 0.042 0.000 1.238 7 I HN 0.413 nan 8.210 nan 0.000 0.426 8 Q N 4.973 124.925 119.800 0.253 0.000 2.353 8 Q HA 0.632 3.716 4.340 -2.094 0.000 0.268 8 Q C -1.278 174.990 176.000 0.446 0.000 1.045 8 Q CA -0.808 55.202 55.803 0.345 0.000 0.811 8 Q CB 3.674 32.636 28.738 0.373 0.000 1.305 8 Q HN 0.481 nan 8.270 nan 0.000 0.447 9 V N 4.339 124.493 119.914 0.400 0.000 2.448 9 V HA 0.763 3.626 4.120 -2.094 0.000 0.295 9 V C -1.857 174.534 176.094 0.496 0.000 1.025 9 V CA -0.240 62.243 62.300 0.305 0.000 0.859 9 V CB 0.835 32.773 31.823 0.193 0.000 0.988 9 V HN 0.767 nan 8.190 nan 0.000 0.431 10 Y N 2.357 122.754 120.300 0.163 0.000 2.677 10 Y HA 0.777 4.063 4.550 -2.107 0.000 0.334 10 Y C -0.443 175.484 175.900 0.045 0.000 1.196 10 Y CA -0.724 57.532 58.100 0.260 0.000 1.059 10 Y CB 0.690 39.276 38.460 0.210 0.000 1.315 10 Y HN 0.709 nan 8.280 nan 0.000 0.455 11 S N 0.962 116.847 115.700 0.307 0.000 2.646 11 S HA 0.416 3.630 4.470 -2.094 0.000 0.276 11 S C 0.859 175.597 174.600 0.230 0.000 1.222 11 S CA -0.416 57.888 58.200 0.174 0.000 1.014 11 S CB 2.046 65.477 63.200 0.385 0.000 0.991 11 S HN 1.041 nan 8.310 nan 0.000 0.533 12 R N 0.724 121.294 120.500 0.118 0.000 2.075 12 R HA -0.044 3.039 4.340 -2.094 0.000 0.232 12 R C 0.161 176.333 176.300 -0.213 0.000 1.126 12 R CA 1.100 57.163 56.100 -0.062 0.000 0.963 12 R CB -0.198 29.993 30.300 -0.183 0.000 0.858 12 R HN 0.787 nan 8.270 nan 0.000 0.435 13 H N -0.086 119.085 119.070 0.169 0.000 2.567 13 H HA 0.330 3.633 4.556 -2.088 0.000 0.345 13 H C -2.297 173.130 175.328 0.166 0.000 1.169 13 H CA -2.730 53.398 56.048 0.133 0.000 1.227 13 H CB 1.210 31.033 29.762 0.101 0.000 1.607 13 H HN 0.048 nan 8.280 nan 0.000 0.534 14 P HA -0.008 nan 4.420 nan 0.000 0.262 14 P C -0.631 176.799 177.300 0.216 0.000 1.182 14 P CA 0.119 63.344 63.100 0.209 0.000 0.761 14 P CB 0.302 32.089 31.700 0.144 0.000 0.795 15 A N 3.952 126.927 122.820 0.258 0.000 2.409 15 A HA 0.249 3.313 4.320 -2.094 0.000 0.267 15 A C 0.076 177.749 177.584 0.148 0.000 1.127 15 A CA 0.014 52.212 52.037 0.268 0.000 0.795 15 A CB -0.088 19.213 19.000 0.501 0.000 1.061 15 A HN 0.545 nan 8.150 nan 0.000 0.502 16 E N 2.529 122.780 120.200 0.085 0.000 2.260 16 E HA 0.170 3.264 4.350 -2.094 0.000 0.266 16 E C -1.145 175.465 176.600 0.015 0.000 0.887 16 E CA -1.088 55.339 56.400 0.045 0.000 0.777 16 E CB 1.306 31.020 29.700 0.024 0.000 1.205 16 E HN 0.692 nan 8.360 nan 0.000 0.414 17 N N 1.316 120.033 118.700 0.029 0.000 2.359 17 N HA 0.026 3.510 4.740 -2.094 0.000 0.261 17 N C 1.084 176.588 175.510 -0.009 0.000 1.267 17 N CA 1.512 54.573 53.050 0.019 0.000 0.864 17 N CB 0.850 39.358 38.487 0.035 0.000 1.063 17 N HN 0.950 nan 8.380 nan 0.000 0.474 18 G N 1.279 110.062 108.800 -0.029 0.000 2.199 18 G HA2 -0.288 2.415 3.960 -2.094 0.000 0.254 18 G HA3 -0.288 2.415 3.960 -2.094 0.000 0.254 18 G C -0.145 174.720 174.900 -0.059 0.000 0.982 18 G CA 0.096 45.175 45.100 -0.036 0.000 0.632 18 G HN 0.557 nan 8.290 nan 0.000 0.529 19 K N 1.259 121.611 120.400 -0.080 0.000 2.244 19 K HA 0.574 3.638 4.320 -2.094 0.000 0.260 19 K C 0.480 176.995 176.600 -0.142 0.000 0.951 19 K CA 0.025 56.258 56.287 -0.090 0.000 0.826 19 K CB 1.854 34.315 32.500 -0.064 0.000 1.108 19 K HN 0.395 nan 8.250 nan 0.000 0.433 20 S N 2.344 117.970 115.700 -0.123 0.000 2.576 20 S HA 0.272 3.486 4.470 -2.094 0.000 0.276 20 S C 0.034 174.567 174.600 -0.112 0.000 1.339 20 S CA -0.432 57.677 58.200 -0.151 0.000 1.039 20 S CB 0.809 63.945 63.200 -0.106 0.000 0.902 20 S HN 0.703 nan 8.310 nan 0.000 0.516 21 N N -0.193 118.423 118.700 -0.141 0.000 3.364 21 N HA 0.546 4.030 4.740 -2.094 0.000 0.294 21 N C -2.198 173.395 175.510 0.138 0.000 1.562 21 N CA -0.702 52.395 53.050 0.080 0.000 0.862 21 N CB 1.058 39.498 38.487 -0.078 0.000 1.691 21 N HN 0.610 nan 8.380 nan 0.000 0.572 22 F N 0.755 120.867 119.950 0.269 0.000 2.569 22 F HA 0.510 3.785 4.527 -2.087 0.000 0.312 22 F C -0.356 175.457 175.800 0.022 0.000 1.109 22 F CA -0.706 57.403 58.000 0.181 0.000 0.919 22 F CB 1.671 40.705 39.000 0.056 0.000 1.211 22 F HN 0.229 nan 8.300 nan 0.000 0.446 23 L N 4.807 125.893 121.223 -0.229 0.000 2.282 23 L HA 0.557 3.641 4.340 -2.094 0.000 0.288 23 L C -0.975 175.662 176.870 -0.388 0.000 1.033 23 L CA -0.184 54.182 54.840 -0.790 0.000 0.807 23 L CB 0.524 41.680 42.059 -1.505 0.000 1.209 23 L HN 0.445 nan 8.230 nan 0.000 0.423 24 N N 3.593 122.006 118.700 -0.480 0.000 2.362 24 N HA 0.393 3.877 4.740 -2.094 0.000 0.298 24 N C -1.430 173.861 175.510 -0.365 0.000 1.048 24 N CA -0.326 52.463 53.050 -0.435 0.000 0.858 24 N CB 1.894 39.822 38.487 -0.933 0.000 1.218 24 N HN 0.624 nan 8.380 nan 0.000 0.488 25 c N 3.811 122.377 118.600 -0.057 0.000 2.321 25 c HA 0.386 3.700 4.570 -2.094 0.000 0.323 25 c C -0.857 173.413 174.090 0.299 0.000 1.191 25 c CA -0.763 55.617 56.329 0.085 0.000 1.455 25 c CB -1.428 41.117 42.510 0.058 0.000 2.083 25 c HN 0.639 nan 8.230 nan 0.000 0.442 26 Y N 6.898 127.341 120.300 0.240 0.000 2.383 26 Y HA 0.536 3.765 4.550 -2.202 0.000 0.344 26 Y C 0.022 176.096 175.900 0.290 0.000 0.986 26 Y CA -0.595 57.699 58.100 0.323 0.000 1.175 26 Y CB 1.013 39.725 38.460 0.420 0.000 1.152 26 Y HN 0.647 nan 8.280 nan 0.000 0.511 27 V N 3.914 123.856 119.914 0.046 0.000 2.427 27 V HA 0.912 3.775 4.120 -2.094 0.000 0.286 27 V C -0.361 175.750 176.094 0.028 0.000 1.034 27 V CA -0.227 62.075 62.300 0.005 0.000 0.893 27 V CB 0.738 32.556 31.823 -0.009 0.000 0.982 27 V HN 0.836 nan 8.190 nan 0.000 0.452 28 S N 1.914 117.647 115.700 0.055 0.000 2.625 28 S HA 0.835 4.048 4.470 -2.094 0.000 0.271 28 S C 0.613 175.318 174.600 0.175 0.000 1.161 28 S CA 0.048 58.286 58.200 0.062 0.000 0.820 28 S CB 1.231 64.255 63.200 -0.293 0.000 1.137 28 S HN 2.619 nan 8.310 nan 0.000 0.470 29 G N 0.296 109.145 108.800 0.082 0.000 2.155 29 G HA2 -0.196 2.508 3.960 -2.094 0.000 0.257 29 G HA3 -0.196 2.508 3.960 -2.094 0.000 0.257 29 G C -0.199 174.780 174.900 0.132 0.000 0.983 29 G CA 0.671 45.820 45.100 0.083 0.000 0.676 29 G HN 1.710 nan 8.290 nan 0.000 0.528 30 F N -0.593 119.408 119.950 0.085 0.000 2.432 30 F HA 0.906 4.186 4.527 -2.079 0.000 0.329 30 F C 0.026 176.007 175.800 0.302 0.000 1.076 30 F CA -1.769 56.261 58.000 0.050 0.000 1.018 30 F CB 1.473 40.331 39.000 -0.238 0.000 1.201 30 F HN 0.159 nan 8.300 nan 0.000 0.489 31 H N 1.771 121.109 119.070 0.448 0.000 3.086 31 H HA 0.340 3.637 4.556 -2.097 0.000 0.353 31 H C -2.969 172.664 175.328 0.509 0.000 1.134 31 H CA -1.540 54.794 56.048 0.478 0.000 1.248 31 H CB 3.163 33.058 29.762 0.222 0.000 1.878 31 H HN 0.482 nan 8.280 nan 0.000 0.527 32 P HA 0.026 nan 4.420 nan 0.000 0.286 32 P C 0.557 177.988 177.300 0.218 0.000 1.293 32 P CA -0.137 63.085 63.100 0.203 0.000 0.770 32 P CB 0.879 32.658 31.700 0.132 0.000 1.206 33 S N -2.735 112.869 115.700 -0.159 0.000 2.528 33 S HA 0.020 3.234 4.470 -2.094 0.000 0.219 33 S C 0.375 174.957 174.600 -0.030 0.000 0.985 33 S CA 0.049 58.024 58.200 -0.375 0.000 0.914 33 S CB -0.807 61.696 63.200 -1.162 0.000 0.776 33 S HN 0.283 nan 8.310 nan 0.000 0.526 34 D N 1.818 122.194 120.400 -0.040 0.000 2.401 34 D HA 0.461 3.845 4.640 -2.094 0.000 0.254 34 D C -0.579 175.703 176.300 -0.030 0.000 1.192 34 D CA 0.455 54.420 54.000 -0.058 0.000 0.885 34 D CB 0.599 41.343 40.800 -0.093 0.000 1.147 34 D HN 0.404 nan 8.370 nan 0.000 0.478 35 I N 1.122 121.658 120.570 -0.057 0.000 2.752 35 I HA 0.193 3.107 4.170 -2.094 0.000 0.295 35 I C -1.150 174.879 176.117 -0.147 0.000 1.219 35 I CA -0.806 60.425 61.300 -0.115 0.000 1.030 35 I CB 2.103 39.896 38.000 -0.345 0.000 1.259 35 I HN 0.129 nan 8.210 nan 0.000 0.423 36 E N 6.421 126.522 120.200 -0.166 0.000 2.113 36 E HA 0.550 3.644 4.350 -2.094 0.000 0.273 36 E C -1.863 174.557 176.600 -0.300 0.000 0.924 36 E CA -0.581 55.709 56.400 -0.182 0.000 0.764 36 E CB 1.612 31.238 29.700 -0.124 0.000 1.104 36 E HN 0.406 nan 8.360 nan 0.000 0.406 37 V N 4.933 124.557 119.914 -0.482 0.000 2.487 37 V HA 0.358 3.222 4.120 -2.094 0.000 0.298 37 V C -0.639 175.174 176.094 -0.468 0.000 1.028 37 V CA -0.891 61.010 62.300 -0.666 0.000 0.860 37 V CB 1.824 32.823 31.823 -1.372 0.000 0.991 37 V HN 0.711 nan 8.190 nan 0.000 0.427 38 D N 4.070 124.307 120.400 -0.272 0.000 2.481 38 D HA 0.581 3.965 4.640 -2.094 0.000 0.244 38 D C -0.616 175.620 176.300 -0.106 0.000 1.057 38 D CA -0.318 53.593 54.000 -0.148 0.000 0.848 38 D CB 2.838 43.583 40.800 -0.093 0.000 1.388 38 D HN 0.302 nan 8.370 nan 0.000 0.475 39 L N 1.719 122.905 121.223 -0.061 0.000 2.307 39 L HA 0.478 3.561 4.340 -2.094 0.000 0.282 39 L C -0.196 176.671 176.870 -0.006 0.000 1.051 39 L CA -0.653 54.165 54.840 -0.037 0.000 0.804 39 L CB 0.881 42.912 42.059 -0.048 0.000 1.197 39 L HN 0.113 nan 8.230 nan 0.000 0.431 40 L N 3.709 124.942 121.223 0.017 0.000 2.346 40 L HA 0.582 3.666 4.340 -2.094 0.000 0.274 40 L C -0.363 176.514 176.870 0.011 0.000 1.007 40 L CA -0.691 54.154 54.840 0.008 0.000 0.818 40 L CB 2.041 44.096 42.059 -0.007 0.000 1.284 40 L HN 0.525 nan 8.230 nan 0.000 0.424 41 K N 2.961 123.329 120.400 -0.054 0.000 2.413 41 K HA 0.277 3.341 4.320 -2.094 0.000 0.257 41 K C -0.374 176.114 176.600 -0.187 0.000 0.946 41 K CA -0.541 55.605 56.287 -0.236 0.000 0.823 41 K CB 0.913 33.344 32.500 -0.115 0.000 1.109 41 K HN 0.658 nan 8.250 nan 0.000 0.427 42 N N 3.162 121.723 118.700 -0.233 0.000 2.708 42 N HA -0.250 3.234 4.740 -2.094 0.000 0.251 42 N C 0.573 176.041 175.510 -0.070 0.000 1.017 42 N CA 1.618 54.593 53.050 -0.125 0.000 0.742 42 N CB -1.010 37.414 38.487 -0.105 0.000 0.943 42 N HN 1.118 nan 8.380 nan 0.000 0.539 43 G N -1.541 107.225 108.800 -0.058 0.000 2.217 43 G HA2 -0.279 2.424 3.960 -2.094 0.000 0.246 43 G HA3 -0.279 2.424 3.960 -2.094 0.000 0.246 43 G C -0.227 174.656 174.900 -0.028 0.000 0.990 43 G CA 0.443 45.523 45.100 -0.033 0.000 0.627 43 G HN 0.460 nan 8.290 nan 0.000 0.522 44 E N 0.253 120.434 120.200 -0.032 0.000 2.212 44 E HA 0.460 3.554 4.350 -2.094 0.000 0.270 44 E C 0.222 176.812 176.600 -0.017 0.000 0.956 44 E CA -1.035 55.352 56.400 -0.022 0.000 0.825 44 E CB 1.562 31.250 29.700 -0.019 0.000 1.167 44 E HN 0.362 nan 8.360 nan 0.000 0.400 45 R N 2.001 122.493 120.500 -0.015 0.000 2.484 45 R HA 0.107 3.191 4.340 -2.094 0.000 0.293 45 R C -0.020 176.278 176.300 -0.003 0.000 1.023 45 R CA -0.039 56.054 56.100 -0.012 0.000 1.037 45 R CB 0.074 30.365 30.300 -0.016 0.000 0.951 45 R HN 0.446 nan 8.270 nan 0.000 0.418 46 I N 4.984 125.556 120.570 0.004 0.000 2.471 46 I HA -0.038 2.875 4.170 -2.094 0.000 0.286 46 I C 1.289 177.408 176.117 0.004 0.000 1.079 46 I CA -0.219 61.089 61.300 0.013 0.000 1.398 46 I CB 1.380 39.393 38.000 0.022 0.000 1.403 46 I HN 0.673 nan 8.210 nan 0.000 0.530 47 E N 4.794 124.997 120.200 0.005 0.000 2.046 47 E HA -0.090 3.004 4.350 -2.094 0.000 0.190 47 E C 0.462 177.061 176.600 -0.001 0.000 0.982 47 E CA 1.249 57.650 56.400 0.002 0.000 0.800 47 E CB 0.009 29.710 29.700 0.002 0.000 0.756 47 E HN 0.474 nan 8.360 nan 0.000 0.449 48 K N 1.459 121.855 120.400 -0.007 0.000 2.333 48 K HA 0.263 3.327 4.320 -2.094 0.000 0.241 48 K C -0.955 175.622 176.600 -0.037 0.000 1.193 48 K CA -0.169 56.107 56.287 -0.019 0.000 1.142 48 K CB 0.761 33.251 32.500 -0.017 0.000 1.731 48 K HN -0.169 nan 8.250 nan 0.000 0.344 49 V N 2.025 121.918 119.914 -0.035 0.000 2.495 49 V HA 0.269 3.133 4.120 -2.094 0.000 0.298 49 V C -0.028 175.991 176.094 -0.125 0.000 1.031 49 V CA -0.830 61.435 62.300 -0.058 0.000 0.871 49 V CB 1.826 33.666 31.823 0.029 0.000 0.988 49 V HN 0.535 nan 8.190 nan 0.000 0.432 50 E N 2.319 122.288 120.200 -0.386 0.000 2.281 50 E HA 0.740 3.833 4.350 -2.094 0.000 0.257 50 E C -1.285 174.923 176.600 -0.652 0.000 0.971 50 E CA -0.800 55.267 56.400 -0.555 0.000 0.839 50 E CB 2.156 31.410 29.700 -0.745 0.000 1.238 50 E HN 0.975 nan 8.360 nan 0.000 0.412 51 H N -2.529 116.220 119.070 -0.534 0.000 2.980 51 H HA 0.468 3.762 4.556 -2.102 0.000 0.367 51 H C -0.730 174.542 175.328 -0.094 0.000 1.206 51 H CA -1.073 54.685 56.048 -0.483 0.000 1.126 51 H CB 0.844 29.930 29.762 -1.127 0.000 1.838 51 H HN 0.440 nan 8.280 nan 0.000 0.552 52 S N 0.470 116.268 115.700 0.163 0.000 2.606 52 S HA 0.105 3.319 4.470 -2.094 0.000 0.257 52 S C -0.323 174.357 174.600 0.133 0.000 1.327 52 S CA -0.614 57.673 58.200 0.145 0.000 0.984 52 S CB 0.314 63.632 63.200 0.197 0.000 0.941 52 S HN 0.672 nan 8.310 nan 0.000 0.576 53 D N 0.857 121.302 120.400 0.076 0.000 2.308 53 D HA 0.251 3.635 4.640 -2.094 0.000 0.251 53 D C -0.036 176.297 176.300 0.056 0.000 1.127 53 D CA -0.413 53.624 54.000 0.061 0.000 0.876 53 D CB 0.718 41.532 40.800 0.024 0.000 1.176 53 D HN 0.485 nan 8.370 nan 0.000 0.446 54 L N 2.206 123.467 121.223 0.064 0.000 2.628 54 L HA 0.043 3.127 4.340 -2.094 0.000 0.274 54 L C 0.274 177.137 176.870 -0.010 0.000 1.209 54 L CA 1.096 55.952 54.840 0.026 0.000 0.930 54 L CB 0.060 42.128 42.059 0.015 0.000 1.183 54 L HN 0.293 nan 8.230 nan 0.000 0.492 55 S N 3.671 119.253 115.700 -0.197 0.000 2.794 55 S HA 0.894 4.108 4.470 -2.094 0.000 0.299 55 S C -1.126 173.233 174.600 -0.402 0.000 1.179 55 S CA -0.430 57.556 58.200 -0.357 0.000 0.838 55 S CB 0.941 63.839 63.200 -0.505 0.000 1.206 55 S HN 0.520 nan 8.310 nan 0.000 0.523 56 F N -0.894 118.884 119.950 -0.285 0.000 2.711 56 F HA 0.835 4.122 4.527 -2.066 0.000 0.313 56 F C -0.291 175.543 175.800 0.057 0.000 1.141 56 F CA -0.922 56.976 58.000 -0.171 0.000 0.941 56 F CB 0.857 39.679 39.000 -0.296 0.000 1.349 56 F HN 0.395 nan 8.300 nan 0.000 0.464 57 S N 0.238 116.117 115.700 0.299 0.000 2.719 57 S HA 0.297 3.511 4.470 -2.094 0.000 0.285 57 S C 0.839 175.443 174.600 0.007 0.000 1.137 57 S CA -0.596 57.700 58.200 0.160 0.000 1.012 57 S CB 1.431 64.702 63.200 0.119 0.000 1.134 57 S HN 0.727 nan 8.310 nan 0.000 0.544 58 K N 1.820 122.160 120.400 -0.099 0.000 2.147 58 K HA -0.124 2.940 4.320 -2.094 0.000 0.205 58 K C 1.003 177.359 176.600 -0.406 0.000 1.049 58 K CA 1.855 57.993 56.287 -0.249 0.000 0.936 58 K CB -0.465 31.938 32.500 -0.161 0.000 0.722 58 K HN 0.650 nan 8.250 nan 0.000 0.446 59 D N -2.424 117.838 120.400 -0.231 0.000 2.328 59 D HA -0.081 3.303 4.640 -2.094 0.000 0.226 59 D C -0.081 176.187 176.300 -0.054 0.000 1.066 59 D CA 0.004 53.901 54.000 -0.172 0.000 0.861 59 D CB -0.429 40.345 40.800 -0.043 0.000 0.912 59 D HN 0.437 nan 8.370 nan 0.000 0.521 60 W N 0.089 121.349 121.300 -0.067 0.000 1.432 60 W HA -0.257 3.153 4.660 -2.083 0.000 0.247 60 W C 0.319 176.627 176.519 -0.352 0.000 1.009 60 W CA 0.381 57.572 57.345 -0.256 0.000 0.410 60 W CB -2.331 26.928 29.460 -0.336 0.000 2.021 60 W HN 0.172 nan 8.180 nan 0.000 1.167 61 S N 0.517 116.205 115.700 -0.021 0.000 2.601 61 S HA 0.693 3.907 4.470 -2.094 0.000 0.271 61 S C -0.263 174.174 174.600 -0.272 0.000 1.305 61 S CA -0.579 57.563 58.200 -0.097 0.000 1.022 61 S CB 1.100 64.309 63.200 0.016 0.000 0.940 61 S HN 0.055 nan 8.310 nan 0.000 0.525 62 F N 1.181 120.895 119.950 -0.394 0.000 2.378 62 F HA 0.602 3.862 4.527 -2.112 0.000 0.325 62 F C 0.137 175.570 175.800 -0.612 0.000 1.097 62 F CA -0.702 56.934 58.000 -0.607 0.000 1.079 62 F CB 0.996 39.398 39.000 -0.996 0.000 1.240 62 F HN 0.761 nan 8.300 nan 0.000 0.519 63 Y N -0.588 119.682 120.300 -0.049 0.000 2.553 63 Y HA 0.860 5.463 4.550 0.088 0.000 0.347 63 Y C -1.972 174.097 175.900 0.282 0.000 1.019 63 Y CA -1.837 56.313 58.100 0.083 0.000 1.032 63 Y CB 1.329 39.848 38.460 0.099 0.000 1.284 63 Y HN 0.461 nan 8.280 nan 0.000 0.466 64 L N 3.281 124.829 121.223 0.542 0.000 2.482 64 L HA 0.434 3.518 4.340 -2.094 0.000 0.263 64 L C -1.706 175.507 176.870 0.570 0.000 0.957 64 L CA -0.994 54.125 54.840 0.465 0.000 0.836 64 L CB 2.550 44.860 42.059 0.418 0.000 1.324 64 L HN 0.720 nan 8.230 nan 0.000 0.406 65 L N 2.713 124.235 121.223 0.498 0.000 2.272 65 L HA 0.513 3.597 4.340 -2.094 0.000 0.289 65 L C -1.207 175.878 176.870 0.358 0.000 1.032 65 L CA 0.109 55.249 54.840 0.500 0.000 0.810 65 L CB 0.748 43.028 42.059 0.369 0.000 1.205 65 L HN 0.251 nan 8.230 nan 0.000 0.422 66 Y N 5.465 125.946 120.300 0.303 0.000 2.361 66 Y HA 0.599 3.892 4.550 -2.096 0.000 0.332 66 Y C -0.565 175.456 175.900 0.202 0.000 1.101 66 Y CA -0.163 58.052 58.100 0.192 0.000 1.137 66 Y CB 1.374 39.875 38.460 0.068 0.000 1.207 66 Y HN 0.586 nan 8.280 nan 0.000 0.463 67 Y N -0.957 119.432 120.300 0.148 0.000 2.581 67 Y HA 0.741 4.033 4.550 -2.097 0.000 0.337 67 Y C -1.089 174.875 175.900 0.106 0.000 1.108 67 Y CA -1.224 56.928 58.100 0.087 0.000 1.033 67 Y CB 1.798 40.316 38.460 0.096 0.000 1.318 67 Y HN 0.515 nan 8.280 nan 0.000 0.459 68 T N 1.340 116.008 114.554 0.190 0.000 2.982 68 T HA 0.309 3.403 4.350 -2.094 0.000 0.321 68 T C -1.459 173.185 174.700 -0.094 0.000 1.229 68 T CA -0.675 61.452 62.100 0.045 0.000 1.044 68 T CB 1.314 70.146 68.868 -0.060 0.000 1.184 68 T HN 0.808 nan 8.240 nan 0.000 0.477 69 E N 2.523 122.519 120.200 -0.341 0.000 2.529 69 E HA 0.400 3.494 4.350 -2.094 0.000 0.259 69 E C -0.557 175.955 176.600 -0.147 0.000 0.966 69 E CA 0.538 56.590 56.400 -0.580 0.000 0.937 69 E CB 0.200 29.600 29.700 -0.501 0.000 0.923 69 E HN 0.417 nan 8.360 nan 0.000 0.468 70 F N -0.402 119.318 119.950 -0.384 0.000 2.668 70 F HA 0.497 3.768 4.527 -2.093 0.000 0.309 70 F C -1.196 174.478 175.800 -0.210 0.000 1.117 70 F CA -1.177 56.652 58.000 -0.285 0.000 0.951 70 F CB 1.295 40.036 39.000 -0.432 0.000 1.323 70 F HN 0.062 nan 8.300 nan 0.000 0.451 71 T N 4.223 118.556 114.554 -0.368 0.000 2.842 71 T HA 0.477 3.571 4.350 -2.094 0.000 0.308 71 T C -2.805 171.644 174.700 -0.417 0.000 1.041 71 T CA -1.191 60.650 62.100 -0.432 0.000 0.964 71 T CB 1.093 69.857 68.868 -0.173 0.000 0.972 71 T HN 0.369 nan 8.240 nan 0.000 0.460 72 P HA 0.191 nan 4.420 nan 0.000 0.266 72 P C 0.044 177.375 177.300 0.052 0.000 1.195 72 P CA -0.098 62.909 63.100 -0.155 0.000 0.768 72 P CB 0.396 32.072 31.700 -0.041 0.000 0.838 73 T N -2.213 112.460 114.554 0.197 0.000 2.907 73 T HA 0.291 3.384 4.350 -2.094 0.000 0.290 73 T C 0.967 175.761 174.700 0.157 0.000 1.066 73 T CA -0.732 61.450 62.100 0.137 0.000 1.012 73 T CB 1.627 70.567 68.868 0.119 0.000 1.184 73 T HN 0.382 nan 8.240 nan 0.000 0.522 74 E N 0.193 120.452 120.200 0.099 0.000 2.110 74 E HA -0.139 2.954 4.350 -2.094 0.000 0.193 74 E C 1.575 178.226 176.600 0.086 0.000 0.988 74 E CA 1.102 57.550 56.400 0.080 0.000 0.804 74 E CB 0.046 29.775 29.700 0.049 0.000 0.745 74 E HN 0.588 nan 8.360 nan 0.000 0.458 75 K N 0.140 120.591 120.400 0.085 0.000 2.242 75 K HA 0.034 3.098 4.320 -2.094 0.000 0.200 75 K C 0.119 176.763 176.600 0.073 0.000 1.050 75 K CA 0.053 56.380 56.287 0.066 0.000 0.981 75 K CB 0.282 32.807 32.500 0.041 0.000 0.795 75 K HN 0.051 nan 8.250 nan 0.000 0.477 76 D N 2.890 123.354 120.400 0.107 0.000 2.425 76 D HA 0.024 3.408 4.640 -2.094 0.000 0.247 76 D C -0.263 176.075 176.300 0.063 0.000 1.147 76 D CA 0.655 54.677 54.000 0.037 0.000 0.879 76 D CB 0.802 41.630 40.800 0.046 0.000 1.179 76 D HN 0.097 nan 8.370 nan 0.000 0.456 77 E N 1.589 121.725 120.200 -0.106 0.000 2.166 77 E HA 0.346 3.440 4.350 -2.094 0.000 0.275 77 E C -0.737 175.744 176.600 -0.197 0.000 0.941 77 E CA -0.628 55.774 56.400 0.003 0.000 0.784 77 E CB 1.323 31.028 29.700 0.009 0.000 1.115 77 E HN 0.349 nan 8.360 nan 0.000 0.399 78 Y N 0.541 121.008 120.300 0.278 0.000 2.549 78 Y HA 0.710 4.005 4.550 -2.092 0.000 0.339 78 Y C 0.100 176.088 175.900 0.148 0.000 1.053 78 Y CA -0.759 57.430 58.100 0.150 0.000 1.105 78 Y CB 2.218 40.675 38.460 -0.004 0.000 1.258 78 Y HN 0.609 nan 8.280 nan 0.000 0.478 79 A N 0.257 123.195 122.820 0.196 0.000 2.610 79 A HA 0.629 3.693 4.320 -2.094 0.000 0.291 79 A C -1.935 175.684 177.584 0.059 0.000 1.086 79 A CA -0.725 51.389 52.037 0.128 0.000 0.677 79 A CB 1.049 20.097 19.000 0.079 0.000 1.278 79 A HN 0.820 nan 8.150 nan 0.000 0.414 80 c N 0.973 119.597 118.600 0.041 0.000 2.322 80 c HA 0.835 4.149 4.570 -2.094 0.000 0.324 80 c C 0.055 174.128 174.090 -0.028 0.000 1.284 80 c CA -0.434 55.889 56.329 -0.011 0.000 1.606 80 c CB 0.254 42.763 42.510 -0.002 0.000 2.251 80 c HN 0.864 nan 8.230 nan 0.000 0.502 81 R N 4.927 125.387 120.500 -0.067 0.000 2.360 81 R HA 0.745 3.829 4.340 -2.094 0.000 0.318 81 R C -1.774 174.455 176.300 -0.118 0.000 0.950 81 R CA -0.310 55.748 56.100 -0.071 0.000 0.837 81 R CB 1.282 31.547 30.300 -0.058 0.000 1.165 81 R HN 0.639 nan 8.270 nan 0.000 0.458 82 V N 4.366 124.214 119.914 -0.110 0.000 2.540 82 V HA 0.424 3.287 4.120 -2.094 0.000 0.302 82 V C -0.592 175.439 176.094 -0.105 0.000 1.035 82 V CA -0.934 61.276 62.300 -0.150 0.000 0.873 82 V CB 1.842 33.568 31.823 -0.160 0.000 0.992 82 V HN 0.737 nan 8.190 nan 0.000 0.428 83 N N 2.260 120.895 118.700 -0.108 0.000 2.240 83 N HA 0.566 4.050 4.740 -2.094 0.000 0.302 83 N C -1.305 174.198 175.510 -0.013 0.000 1.106 83 N CA -0.433 52.584 53.050 -0.054 0.000 0.778 83 N CB 1.978 40.431 38.487 -0.057 0.000 1.431 83 N HN 0.915 nan 8.380 nan 0.000 0.479 84 H N 0.469 119.476 119.070 -0.105 0.000 2.981 84 H HA 0.173 3.475 4.556 -2.090 0.000 0.327 84 H C 0.585 175.889 175.328 -0.040 0.000 1.342 84 H CA -0.365 55.626 56.048 -0.095 0.000 1.123 84 H CB 1.288 30.982 29.762 -0.114 0.000 1.851 84 H HN 0.234 nan 8.280 nan 0.000 0.531 85 V N 0.156 119.795 119.914 -0.457 0.000 2.720 85 V HA -0.158 2.706 4.120 -2.094 0.000 0.256 85 V C 1.851 177.949 176.094 0.007 0.000 1.082 85 V CA 2.251 64.436 62.300 -0.191 0.000 1.101 85 V CB -1.575 30.125 31.823 -0.205 0.000 0.693 85 V HN 0.776 nan 8.190 nan 0.000 0.479 86 T N -1.995 112.675 114.554 0.193 0.000 3.148 86 T HA 0.309 3.402 4.350 -2.094 0.000 0.253 86 T C 0.460 175.228 174.700 0.113 0.000 1.134 86 T CA 0.198 62.411 62.100 0.188 0.000 1.051 86 T CB -0.477 68.555 68.868 0.273 0.000 0.959 86 T HN 0.442 nan 8.240 nan 0.000 0.525 87 L N 2.047 123.324 121.223 0.091 0.000 2.313 87 L HA 0.416 3.499 4.340 -2.094 0.000 0.283 87 L C 1.305 178.190 176.870 0.026 0.000 1.013 87 L CA -0.750 54.120 54.840 0.051 0.000 0.816 87 L CB 2.041 44.125 42.059 0.042 0.000 1.236 87 L HN 0.146 nan 8.230 nan 0.000 0.419 88 S N 1.264 116.975 115.700 0.018 0.000 2.461 88 S HA 0.063 3.277 4.470 -2.094 0.000 0.228 88 S C 0.527 175.128 174.600 0.001 0.000 1.005 88 S CA 0.184 58.389 58.200 0.009 0.000 0.942 88 S CB 0.149 63.355 63.200 0.009 0.000 0.776 88 S HN 0.711 nan 8.310 nan 0.000 0.514 89 Q N 0.743 120.543 119.800 0.001 0.000 2.456 89 Q HA 0.464 3.548 4.340 -2.094 0.000 0.284 89 Q C -3.041 172.953 176.000 -0.009 0.000 1.061 89 Q CA -2.635 53.164 55.803 -0.005 0.000 0.799 89 Q CB 2.331 31.066 28.738 -0.004 0.000 1.445 89 Q HN 0.072 nan 8.270 nan 0.000 0.411 90 P HA -0.059 nan 4.420 nan 0.000 0.262 90 P C -1.078 176.210 177.300 -0.020 0.000 1.182 90 P CA 0.135 63.219 63.100 -0.026 0.000 0.761 90 P CB 0.447 32.127 31.700 -0.034 0.000 0.795 91 K N 4.041 124.427 120.400 -0.024 0.000 2.234 91 K HA 0.401 3.465 4.320 -2.094 0.000 0.277 91 K C -0.703 175.888 176.600 -0.015 0.000 1.038 91 K CA -0.364 55.915 56.287 -0.014 0.000 0.888 91 K CB -0.044 32.449 32.500 -0.012 0.000 1.091 91 K HN 0.327 nan 8.250 nan 0.000 0.467 92 I N 4.982 125.550 120.570 -0.002 0.000 2.336 92 I HA 0.284 3.197 4.170 -2.094 0.000 0.292 92 I C -0.766 175.367 176.117 0.027 0.000 0.991 92 I CA -1.183 60.121 61.300 0.007 0.000 1.227 92 I CB 1.713 39.717 38.000 0.007 0.000 1.366 92 I HN 0.263 nan 8.210 nan 0.000 0.466 93 V N 6.874 126.813 119.914 0.041 0.000 2.409 93 V HA 0.307 3.171 4.120 -2.094 0.000 0.291 93 V C 0.071 176.227 176.094 0.104 0.000 1.020 93 V CA -0.986 61.356 62.300 0.070 0.000 0.848 93 V CB 1.505 33.377 31.823 0.081 0.000 0.990 93 V HN 0.639 nan 8.190 nan 0.000 0.430 94 K N 3.124 123.592 120.400 0.112 0.000 2.270 94 K HA 0.199 3.263 4.320 -2.094 0.000 0.276 94 K C -0.550 176.193 176.600 0.238 0.000 1.023 94 K CA -0.482 55.898 56.287 0.155 0.000 0.955 94 K CB 1.180 33.745 32.500 0.109 0.000 0.975 94 K HN 0.670 nan 8.250 nan 0.000 0.471 95 W N 4.096 125.455 121.300 0.097 0.000 2.368 95 W HA 0.031 3.434 4.660 -2.095 0.000 0.316 95 W C -0.495 176.098 176.519 0.122 0.000 1.375 95 W CA -0.082 57.334 57.345 0.118 0.000 1.261 95 W CB 0.284 29.829 29.460 0.142 0.000 1.298 95 W HN 0.434 nan 8.180 nan 0.000 0.539 96 D N 5.663 125.945 120.400 -0.197 0.000 2.344 96 D HA 0.185 3.568 4.640 -2.094 0.000 0.239 96 D C 0.290 176.199 176.300 -0.651 0.000 1.064 96 D CA -0.696 53.091 54.000 -0.355 0.000 0.829 96 D CB 1.026 41.757 40.800 -0.115 0.000 1.129 96 D HN 0.586 nan 8.370 nan 0.000 0.506 97 R N 2.250 122.224 120.500 -0.877 0.000 4.902 97 R HA 0.231 3.315 4.340 -2.094 0.000 0.201 97 R C -0.420 175.761 176.300 -0.198 0.000 2.020 97 R CA -0.001 55.698 56.100 -0.669 0.000 1.674 97 R CB 0.069 29.951 30.300 -0.696 0.000 1.349 97 R HN 0.136 nan 8.270 nan 0.000 0.813 98 D N -0.384 119.953 120.400 -0.106 0.000 2.599 98 D HA 0.115 3.498 4.640 -2.094 0.000 0.472 98 D C -0.407 175.894 176.300 0.002 0.000 1.161 98 D CA 0.141 54.117 54.000 -0.040 0.000 1.048 98 D CB 0.338 41.098 40.800 -0.066 0.000 1.602 98 D HN 0.299 nan 8.370 nan 0.000 0.380 99 M N 0.000 119.622 119.600 0.037 0.000 2.572 99 M HA 0.000 3.224 4.480 -2.094 0.000 0.227 99 M CA 0.000 55.342 55.300 0.070 0.000 0.988 99 M CB 0.000 32.639 32.600 0.064 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411