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 3kla_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 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 I N 2.291 122.857 120.570 -0.005 0.000 2.826 1 I HA 0.005 4.175 4.170 0.000 0.000 0.295 1 I C -0.425 175.744 176.117 0.086 0.000 1.213 1 I CA 1.109 62.409 61.300 -0.001 0.000 1.436 1 I CB -0.166 37.769 38.000 -0.110 0.000 1.348 1 I HN 0.659 nan 8.210 nan 0.000 0.570 2 Q N 7.131 127.000 119.800 0.115 0.000 2.274 2 Q HA 0.507 4.847 4.340 0.000 0.000 0.268 2 Q C -1.020 175.106 176.000 0.209 0.000 1.015 2 Q CA -0.759 55.166 55.803 0.203 0.000 0.775 2 Q CB 2.736 31.571 28.738 0.161 0.000 1.256 2 Q HN 0.523 nan 8.270 nan 0.000 0.442 3 R N 0.975 121.651 120.500 0.292 0.000 2.599 3 R HA 0.530 4.870 4.340 0.000 0.000 0.295 3 R C -0.707 175.719 176.300 0.210 0.000 0.963 3 R CA -0.732 55.500 56.100 0.220 0.000 0.883 3 R CB 1.877 32.291 30.300 0.190 0.000 1.171 3 R HN 0.403 nan 8.270 nan 0.000 0.450 4 T N 4.391 119.026 114.554 0.135 0.000 2.869 4 T HA 0.216 4.566 4.350 0.000 0.000 0.295 4 T C -2.073 172.641 174.700 0.023 0.000 0.987 4 T CA -1.295 60.846 62.100 0.068 0.000 1.109 4 T CB 0.802 69.715 68.868 0.075 0.000 0.932 4 T HN 0.347 nan 8.240 nan 0.000 0.518 5 P HA 0.205 nan 4.420 nan 0.000 0.271 5 P C -0.415 176.894 177.300 0.015 0.000 1.216 5 P CA -0.407 62.680 63.100 -0.022 0.000 0.771 5 P CB 0.749 32.282 31.700 -0.278 0.000 0.864 6 K N 2.620 123.058 120.400 0.063 0.000 2.185 6 K HA 0.516 4.836 4.320 0.000 0.000 0.271 6 K C 0.049 176.675 176.600 0.044 0.000 1.013 6 K CA -0.463 55.856 56.287 0.055 0.000 0.943 6 K CB 0.560 33.104 32.500 0.073 0.000 0.998 6 K HN 0.451 nan 8.250 nan 0.000 0.468 7 I N 2.200 122.810 120.570 0.066 0.000 2.534 7 I HA 0.185 4.355 4.170 0.000 0.000 0.288 7 I C -0.829 175.384 176.117 0.160 0.000 1.077 7 I CA -0.652 60.700 61.300 0.087 0.000 1.051 7 I CB 2.043 40.071 38.000 0.048 0.000 1.234 7 I HN 0.423 nan 8.210 nan 0.000 0.425 8 Q N 5.305 125.265 119.800 0.265 0.000 2.337 8 Q HA 0.673 5.013 4.340 0.000 0.000 0.270 8 Q C -1.416 174.874 176.000 0.482 0.000 1.043 8 Q CA -0.877 55.134 55.803 0.347 0.000 0.794 8 Q CB 3.648 32.589 28.738 0.338 0.000 1.281 8 Q HN 0.383 nan 8.270 nan 0.000 0.446 9 V N 3.319 123.496 119.914 0.438 0.000 2.540 9 V HA 0.673 4.793 4.120 0.000 0.000 0.302 9 V C -1.073 175.340 176.094 0.533 0.000 1.035 9 V CA -0.721 61.783 62.300 0.340 0.000 0.873 9 V CB 0.676 32.634 31.823 0.226 0.000 0.992 9 V HN 0.783 nan 8.190 nan 0.000 0.428 10 Y N 1.345 121.731 120.300 0.142 0.000 2.732 10 Y HA 0.701 5.251 4.550 0.000 0.000 0.342 10 Y C -0.415 175.493 175.900 0.014 0.000 1.203 10 Y CA -1.232 57.014 58.100 0.243 0.000 1.092 10 Y CB 0.731 39.322 38.460 0.219 0.000 1.345 10 Y HN 0.586 nan 8.280 nan 0.000 0.458 11 S N 1.211 117.087 115.700 0.293 0.000 2.616 11 S HA 0.438 4.908 4.470 0.000 0.000 0.277 11 S C 0.839 175.569 174.600 0.216 0.000 1.234 11 S CA -0.418 57.877 58.200 0.158 0.000 1.028 11 S CB 2.147 65.584 63.200 0.395 0.000 0.988 11 S HN 1.046 nan 8.310 nan 0.000 0.522 12 R N 0.827 121.401 120.500 0.124 0.000 2.073 12 R HA -0.059 4.281 4.340 0.000 0.000 0.234 12 R C 0.195 176.403 176.300 -0.153 0.000 1.134 12 R CA 1.187 57.268 56.100 -0.032 0.000 0.952 12 R CB -0.191 30.039 30.300 -0.116 0.000 0.850 12 R HN 0.792 nan 8.270 nan 0.000 0.433 13 H N -0.178 119.000 119.070 0.179 0.000 2.616 13 H HA 0.323 4.879 4.556 0.000 0.000 0.353 13 H C -2.304 173.128 175.328 0.173 0.000 1.170 13 H CA -2.632 53.501 56.048 0.142 0.000 1.212 13 H CB 1.310 31.135 29.762 0.106 0.000 1.653 13 H HN 0.073 nan 8.280 nan 0.000 0.537 14 P HA -0.001 nan 4.420 nan 0.000 0.262 14 P C -0.582 176.852 177.300 0.224 0.000 1.182 14 P CA -0.005 63.227 63.100 0.220 0.000 0.761 14 P CB 0.264 32.052 31.700 0.148 0.000 0.795 15 A N 3.870 126.856 122.820 0.276 0.000 2.492 15 A HA 0.163 4.483 4.320 0.000 0.000 0.254 15 A C 0.143 177.810 177.584 0.139 0.000 1.091 15 A CA 0.105 52.303 52.037 0.269 0.000 0.768 15 A CB -0.301 19.009 19.000 0.516 0.000 1.028 15 A HN 0.542 nan 8.150 nan 0.000 0.498 16 E N 2.653 122.894 120.200 0.069 0.000 2.218 16 E HA 0.171 4.521 4.350 0.000 0.000 0.263 16 E C -0.996 175.605 176.600 0.002 0.000 0.879 16 E CA -1.061 55.358 56.400 0.033 0.000 0.762 16 E CB 1.198 30.906 29.700 0.014 0.000 1.166 16 E HN 0.693 nan 8.360 nan 0.000 0.415 17 N N 1.418 120.129 118.700 0.018 0.000 2.359 17 N HA -0.001 4.739 4.740 0.000 0.000 0.261 17 N C 1.057 176.556 175.510 -0.018 0.000 1.267 17 N CA 1.454 54.510 53.050 0.009 0.000 0.864 17 N CB 0.863 39.367 38.487 0.028 0.000 1.063 17 N HN 0.940 nan 8.380 nan 0.000 0.474 18 G N 1.333 110.109 108.800 -0.040 0.000 2.176 18 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 18 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 18 G C -0.150 174.708 174.900 -0.069 0.000 0.979 18 G CA 0.115 45.188 45.100 -0.045 0.000 0.641 18 G HN 0.559 nan 8.290 nan 0.000 0.530 19 K N 1.383 121.727 120.400 -0.093 0.000 2.244 19 K HA 0.550 4.870 4.320 0.000 0.000 0.260 19 K C 0.651 177.158 176.600 -0.155 0.000 0.951 19 K CA 0.036 56.263 56.287 -0.100 0.000 0.826 19 K CB 1.788 34.243 32.500 -0.075 0.000 1.108 19 K HN 0.427 nan 8.250 nan 0.000 0.433 20 S N 2.616 118.234 115.700 -0.136 0.000 2.563 20 S HA 0.098 4.568 4.470 0.000 0.000 0.284 20 S C 0.155 174.678 174.600 -0.129 0.000 1.331 20 S CA -0.272 57.833 58.200 -0.158 0.000 1.047 20 S CB 0.543 63.680 63.200 -0.105 0.000 0.859 20 S HN 0.733 nan 8.310 nan 0.000 0.514 21 N N -0.213 118.400 118.700 -0.144 0.000 3.378 21 N HA 0.513 5.253 4.740 0.000 0.000 0.294 21 N C -2.205 173.380 175.510 0.125 0.000 1.544 21 N CA -0.712 52.387 53.050 0.082 0.000 0.872 21 N CB 0.972 39.425 38.487 -0.057 0.000 1.670 21 N HN 0.593 nan 8.380 nan 0.000 0.551 22 F N 0.915 121.027 119.950 0.269 0.000 2.529 22 F HA 0.501 5.029 4.527 0.000 0.000 0.320 22 F C -0.107 175.684 175.800 -0.015 0.000 1.118 22 F CA -0.724 57.377 58.000 0.168 0.000 0.915 22 F CB 1.601 40.630 39.000 0.048 0.000 1.161 22 F HN 0.234 nan 8.300 nan 0.000 0.445 23 L N 5.095 126.132 121.223 -0.310 0.000 2.276 23 L HA 0.508 4.848 4.340 0.000 0.000 0.286 23 L C -0.863 175.760 176.870 -0.412 0.000 1.061 23 L CA -0.105 54.211 54.840 -0.873 0.000 0.807 23 L CB 0.236 41.319 42.059 -1.628 0.000 1.177 23 L HN 0.452 nan 8.230 nan 0.000 0.429 24 N N 3.670 122.067 118.700 -0.504 0.000 2.361 24 N HA 0.432 5.172 4.740 0.000 0.000 0.302 24 N C -1.456 173.824 175.510 -0.383 0.000 1.074 24 N CA -0.350 52.430 53.050 -0.450 0.000 0.850 24 N CB 1.891 39.831 38.487 -0.912 0.000 1.228 24 N HN 0.625 nan 8.380 nan 0.000 0.491 25 c N 3.302 121.864 118.600 -0.063 0.000 2.383 25 c HA 0.419 4.990 4.570 0.000 0.000 0.330 25 c C -1.064 173.210 174.090 0.306 0.000 1.168 25 c CA -0.771 55.615 56.329 0.095 0.000 1.374 25 c CB -1.224 41.317 42.510 0.051 0.000 2.014 25 c HN 0.678 nan 8.230 nan 0.000 0.439 26 Y N 6.622 127.084 120.300 0.270 0.000 2.341 26 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 26 Y C -0.111 175.960 175.900 0.286 0.000 0.997 26 Y CA -0.522 57.778 58.100 0.332 0.000 1.149 26 Y CB 1.263 39.976 38.460 0.421 0.000 1.171 26 Y HN 0.665 nan 8.280 nan 0.000 0.494 27 V N 3.556 123.430 119.914 -0.067 0.000 2.495 27 V HA 0.945 5.065 4.120 0.000 0.000 0.298 27 V C -0.595 175.481 176.094 -0.030 0.000 1.031 27 V CA -0.306 61.958 62.300 -0.061 0.000 0.871 27 V CB 0.943 32.718 31.823 -0.080 0.000 0.988 27 V HN 0.872 nan 8.190 nan 0.000 0.432 28 S N 1.634 117.375 115.700 0.069 0.000 2.625 28 S HA 0.840 5.310 4.470 0.000 0.000 0.271 28 S C 0.593 175.335 174.600 0.237 0.000 1.161 28 S CA 0.040 58.310 58.200 0.117 0.000 0.820 28 S CB 1.202 64.289 63.200 -0.189 0.000 1.137 28 S HN 2.665 nan 8.310 nan 0.000 0.470 29 G N 0.338 109.219 108.800 0.135 0.000 2.153 29 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 29 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 29 G C -0.224 174.767 174.900 0.152 0.000 0.994 29 G CA 0.665 45.831 45.100 0.111 0.000 0.698 29 G HN 1.696 nan 8.290 nan 0.000 0.521 30 F N -0.765 119.239 119.950 0.089 0.000 2.440 30 F HA 0.917 5.444 4.527 0.000 0.000 0.328 30 F C 0.056 176.031 175.800 0.292 0.000 1.070 30 F CA -1.907 56.116 58.000 0.039 0.000 1.011 30 F CB 1.465 40.305 39.000 -0.268 0.000 1.226 30 F HN 0.176 nan 8.300 nan 0.000 0.491 31 H N 1.286 120.611 119.070 0.426 0.000 3.123 31 H HA 0.314 4.870 4.556 0.000 0.000 0.346 31 H C -3.020 172.610 175.328 0.503 0.000 1.138 31 H CA -1.422 54.900 56.048 0.455 0.000 1.273 31 H CB 3.097 32.993 29.762 0.223 0.000 1.926 31 H HN 0.483 nan 8.280 nan 0.000 0.524 32 P HA 0.026 nan 4.420 nan 0.000 0.286 32 P C 0.647 178.063 177.300 0.194 0.000 1.293 32 P CA -0.120 63.096 63.100 0.194 0.000 0.770 32 P CB 0.863 32.643 31.700 0.134 0.000 1.206 33 S N -2.576 112.991 115.700 -0.222 0.000 2.522 33 S HA -0.012 4.458 4.470 0.000 0.000 0.227 33 S C 0.492 175.105 174.600 0.021 0.000 0.986 33 S CA 0.189 58.141 58.200 -0.414 0.000 0.929 33 S CB -0.834 61.608 63.200 -1.264 0.000 0.769 33 S HN 0.291 nan 8.310 nan 0.000 0.529 34 D N 1.725 122.130 120.400 0.007 0.000 2.401 34 D HA 0.484 5.124 4.640 0.000 0.000 0.254 34 D C -0.503 175.818 176.300 0.036 0.000 1.192 34 D CA 0.452 54.444 54.000 -0.012 0.000 0.885 34 D CB 0.737 41.502 40.800 -0.058 0.000 1.147 34 D HN 0.433 nan 8.370 nan 0.000 0.478 35 I N 1.042 121.597 120.570 -0.026 0.000 2.842 35 I HA 0.172 4.342 4.170 0.000 0.000 0.297 35 I C -1.473 174.562 176.117 -0.138 0.000 1.380 35 I CA -0.664 60.576 61.300 -0.100 0.000 1.018 35 I CB 2.185 39.975 38.000 -0.350 0.000 1.311 35 I HN 0.135 nan 8.210 nan 0.000 0.439 36 E N 6.273 126.371 120.200 -0.171 0.000 2.165 36 E HA 0.634 4.984 4.350 0.000 0.000 0.266 36 E C -2.010 174.406 176.600 -0.306 0.000 0.889 36 E CA -0.599 55.689 56.400 -0.187 0.000 0.756 36 E CB 1.957 31.582 29.700 -0.125 0.000 1.131 36 E HN 0.403 nan 8.360 nan 0.000 0.411 37 V N 4.838 124.458 119.914 -0.490 0.000 2.525 37 V HA 0.360 4.480 4.120 0.000 0.000 0.299 37 V C -0.785 175.005 176.094 -0.505 0.000 1.034 37 V CA -0.909 60.995 62.300 -0.661 0.000 0.863 37 V CB 1.881 32.913 31.823 -1.320 0.000 0.999 37 V HN 0.717 nan 8.190 nan 0.000 0.423 38 D N 4.094 124.320 120.400 -0.290 0.000 2.342 38 D HA 0.615 5.255 4.640 0.000 0.000 0.243 38 D C -0.633 175.592 176.300 -0.124 0.000 1.019 38 D CA -0.346 53.553 54.000 -0.168 0.000 0.864 38 D CB 2.933 43.671 40.800 -0.103 0.000 1.315 38 D HN 0.288 nan 8.370 nan 0.000 0.468 39 L N 1.373 122.551 121.223 -0.075 0.000 2.309 39 L HA 0.474 4.814 4.340 0.000 0.000 0.282 39 L C -0.252 176.612 176.870 -0.010 0.000 1.036 39 L CA -0.721 54.092 54.840 -0.045 0.000 0.806 39 L CB 1.049 43.073 42.059 -0.058 0.000 1.220 39 L HN 0.103 nan 8.230 nan 0.000 0.429 40 L N 3.481 124.715 121.223 0.018 0.000 2.329 40 L HA 0.546 4.886 4.340 0.000 0.000 0.279 40 L C -0.341 176.539 176.870 0.016 0.000 1.014 40 L CA -0.656 54.191 54.840 0.011 0.000 0.814 40 L CB 1.984 44.041 42.059 -0.004 0.000 1.257 40 L HN 0.521 nan 8.230 nan 0.000 0.424 41 K N 3.287 123.650 120.400 -0.061 0.000 2.394 41 K HA 0.280 4.600 4.320 0.000 0.000 0.260 41 K C -0.314 176.154 176.600 -0.220 0.000 0.967 41 K CA -0.493 55.624 56.287 -0.282 0.000 0.855 41 K CB 0.684 33.094 32.500 -0.150 0.000 1.101 41 K HN 0.613 nan 8.250 nan 0.000 0.433 42 N N 3.374 121.918 118.700 -0.260 0.000 2.716 42 N HA -0.226 4.514 4.740 0.000 0.000 0.250 42 N C 0.522 175.986 175.510 -0.077 0.000 1.033 42 N CA 1.541 54.509 53.050 -0.137 0.000 0.727 42 N CB -1.217 37.199 38.487 -0.119 0.000 0.950 42 N HN 1.113 nan 8.380 nan 0.000 0.541 43 G N -1.179 107.583 108.800 -0.063 0.000 2.179 43 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 43 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 43 G C -0.200 174.681 174.900 -0.031 0.000 0.977 43 G CA 0.701 45.780 45.100 -0.035 0.000 0.641 43 G HN 0.584 nan 8.290 nan 0.000 0.533 44 E N 0.040 120.217 120.200 -0.038 0.000 2.191 44 E HA 0.467 4.817 4.350 0.000 0.000 0.274 44 E C 0.322 176.909 176.600 -0.021 0.000 0.948 44 E CA -1.004 55.380 56.400 -0.027 0.000 0.802 44 E CB 1.550 31.235 29.700 -0.025 0.000 1.137 44 E HN 0.320 nan 8.360 nan 0.000 0.397 45 R N 3.291 123.780 120.500 -0.018 0.000 2.449 45 R HA 0.105 4.445 4.340 0.000 0.000 0.296 45 R C -0.375 175.922 176.300 -0.006 0.000 1.047 45 R CA -0.115 55.976 56.100 -0.016 0.000 1.018 45 R CB 0.200 30.488 30.300 -0.020 0.000 0.962 45 R HN 0.507 nan 8.270 nan 0.000 0.428 46 I N 4.760 125.330 120.570 0.001 0.000 2.496 46 I HA -0.039 4.131 4.170 0.000 0.000 0.285 46 I C 1.354 177.474 176.117 0.004 0.000 1.080 46 I CA -0.091 61.216 61.300 0.011 0.000 1.404 46 I CB 1.407 39.422 38.000 0.025 0.000 1.403 46 I HN 0.717 nan 8.210 nan 0.000 0.539 47 E N 4.285 124.488 120.200 0.006 0.000 2.076 47 E HA -0.112 4.238 4.350 0.000 0.000 0.190 47 E C 0.754 177.355 176.600 0.001 0.000 0.979 47 E CA 0.912 57.314 56.400 0.003 0.000 0.807 47 E CB 0.111 29.814 29.700 0.003 0.000 0.761 47 E HN 0.409 nan 8.360 nan 0.000 0.454 48 K N 1.597 121.996 120.400 -0.002 0.000 2.244 48 K HA 0.240 4.560 4.320 0.000 0.000 0.263 48 K C -1.290 175.295 176.600 -0.025 0.000 1.103 48 K CA -0.089 56.191 56.287 -0.011 0.000 0.966 48 K CB 0.421 32.916 32.500 -0.008 0.000 1.429 48 K HN -0.242 nan 8.250 nan 0.000 0.434 49 V N 3.888 123.786 119.914 -0.026 0.000 2.531 49 V HA 0.316 4.436 4.120 0.000 0.000 0.301 49 V C -0.439 175.594 176.094 -0.100 0.000 1.034 49 V CA -0.858 61.414 62.300 -0.046 0.000 0.865 49 V CB 1.732 33.572 31.823 0.028 0.000 0.995 49 V HN 0.742 nan 8.190 nan 0.000 0.424 50 E N 2.662 122.653 120.200 -0.349 0.000 2.243 50 E HA 0.753 5.103 4.350 0.000 0.000 0.260 50 E C -1.253 174.966 176.600 -0.636 0.000 0.985 50 E CA -0.815 55.271 56.400 -0.524 0.000 0.858 50 E CB 2.144 31.422 29.700 -0.703 0.000 1.210 50 E HN 0.972 nan 8.360 nan 0.000 0.411 51 H N -2.603 116.163 119.070 -0.507 0.000 3.016 51 H HA 0.404 4.960 4.556 0.000 0.000 0.362 51 H C -0.818 174.439 175.328 -0.119 0.000 1.233 51 H CA -1.107 54.651 56.048 -0.484 0.000 1.124 51 H CB 0.805 29.905 29.762 -1.103 0.000 1.850 51 H HN 0.428 nan 8.280 nan 0.000 0.549 52 S N 0.808 116.597 115.700 0.148 0.000 2.580 52 S HA 0.050 4.520 4.470 0.000 0.000 0.266 52 S C -0.253 174.425 174.600 0.131 0.000 1.354 52 S CA -0.591 57.699 58.200 0.150 0.000 1.008 52 S CB 0.315 63.636 63.200 0.202 0.000 0.898 52 S HN 0.666 nan 8.310 nan 0.000 0.555 53 D N 1.068 121.512 120.400 0.073 0.000 2.389 53 D HA 0.149 4.789 4.640 0.000 0.000 0.247 53 D C 0.171 176.501 176.300 0.050 0.000 1.128 53 D CA -0.285 53.752 54.000 0.061 0.000 0.884 53 D CB 0.483 41.299 40.800 0.026 0.000 1.194 53 D HN 0.521 nan 8.370 nan 0.000 0.441 54 L N 2.205 123.462 121.223 0.057 0.000 2.559 54 L HA 0.045 4.385 4.340 0.000 0.000 0.274 54 L C 0.210 177.071 176.870 -0.015 0.000 1.205 54 L CA 1.054 55.907 54.840 0.022 0.000 0.907 54 L CB 0.267 42.332 42.059 0.011 0.000 1.153 54 L HN 0.268 nan 8.230 nan 0.000 0.490 55 S N 3.675 119.258 115.700 -0.194 0.000 2.794 55 S HA 0.891 5.361 4.470 0.000 0.000 0.299 55 S C -1.165 173.191 174.600 -0.407 0.000 1.179 55 S CA -0.427 57.549 58.200 -0.372 0.000 0.838 55 S CB 0.946 63.828 63.200 -0.531 0.000 1.206 55 S HN 0.555 nan 8.310 nan 0.000 0.523 56 F N -0.749 119.008 119.950 -0.322 0.000 2.662 56 F HA 0.821 5.348 4.527 0.000 0.000 0.312 56 F C -0.296 175.549 175.800 0.074 0.000 1.113 56 F CA -0.916 56.967 58.000 -0.194 0.000 0.951 56 F CB 0.843 39.633 39.000 -0.351 0.000 1.344 56 F HN 0.380 nan 8.300 nan 0.000 0.462 57 S N 0.574 116.462 115.700 0.313 0.000 2.713 57 S HA 0.269 4.739 4.470 0.000 0.000 0.277 57 S C 1.075 175.679 174.600 0.007 0.000 1.168 57 S CA -0.693 57.604 58.200 0.163 0.000 0.994 57 S CB 1.364 64.638 63.200 0.123 0.000 1.054 57 S HN 0.832 nan 8.310 nan 0.000 0.555 58 K N 0.943 121.279 120.400 -0.107 0.000 2.113 58 K HA -0.198 4.122 4.320 0.000 0.000 0.208 58 K C 0.812 177.149 176.600 -0.438 0.000 1.047 58 K CA 1.938 58.067 56.287 -0.263 0.000 0.928 58 K CB -0.296 32.098 32.500 -0.177 0.000 0.716 58 K HN 0.685 nan 8.250 nan 0.000 0.446 59 D N -2.044 118.207 120.400 -0.248 0.000 2.319 59 D HA -0.106 4.534 4.640 0.000 0.000 0.230 59 D C -0.149 176.101 176.300 -0.084 0.000 1.094 59 D CA 0.060 53.942 54.000 -0.198 0.000 0.856 59 D CB -0.533 40.237 40.800 -0.050 0.000 0.915 59 D HN 0.507 nan 8.370 nan 0.000 0.517 60 W N -0.028 121.244 121.300 -0.047 0.000 1.440 60 W HA -0.292 4.368 4.660 0.000 0.000 0.242 60 W C 0.426 176.737 176.519 -0.346 0.000 0.991 60 W CA 0.451 57.648 57.345 -0.247 0.000 0.407 60 W CB -2.330 26.935 29.460 -0.324 0.000 1.999 60 W HN 0.185 nan 8.180 nan 0.000 1.219 61 S N 0.874 116.571 115.700 -0.006 0.000 2.576 61 S HA 0.531 5.001 4.470 0.000 0.000 0.276 61 S C -0.163 174.273 174.600 -0.274 0.000 1.339 61 S CA -0.529 57.610 58.200 -0.101 0.000 1.039 61 S CB 0.785 63.993 63.200 0.014 0.000 0.902 61 S HN 0.061 nan 8.310 nan 0.000 0.516 62 F N 1.561 121.294 119.950 -0.363 0.000 2.370 62 F HA 0.551 5.078 4.527 0.000 0.000 0.324 62 F C 0.304 175.775 175.800 -0.548 0.000 1.116 62 F CA -0.603 57.042 58.000 -0.591 0.000 1.123 62 F CB 0.710 39.036 39.000 -1.122 0.000 1.238 62 F HN 0.757 nan 8.300 nan 0.000 0.536 63 Y N -0.578 119.714 120.300 -0.013 0.000 2.534 63 Y HA 0.827 5.377 4.550 0.000 0.000 0.345 63 Y C -2.032 174.019 175.900 0.251 0.000 1.031 63 Y CA -1.672 56.485 58.100 0.096 0.000 1.022 63 Y CB 1.242 39.740 38.460 0.062 0.000 1.292 63 Y HN 0.438 nan 8.280 nan 0.000 0.459 64 L N 3.671 125.178 121.223 0.475 0.000 2.445 64 L HA 0.507 4.847 4.340 0.000 0.000 0.262 64 L C -1.637 175.517 176.870 0.473 0.000 0.974 64 L CA -1.088 53.993 54.840 0.402 0.000 0.822 64 L CB 2.554 44.814 42.059 0.335 0.000 1.339 64 L HN 0.729 nan 8.230 nan 0.000 0.409 65 L N 2.425 123.907 121.223 0.432 0.000 2.280 65 L HA 0.513 4.853 4.340 0.000 0.000 0.287 65 L C -1.290 175.771 176.870 0.319 0.000 1.023 65 L CA 0.081 55.201 54.840 0.467 0.000 0.819 65 L CB 0.747 43.043 42.059 0.396 0.000 1.212 65 L HN 0.262 nan 8.230 nan 0.000 0.420 66 Y N 5.494 125.959 120.300 0.274 0.000 2.342 66 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 66 Y C -0.571 175.426 175.900 0.162 0.000 1.067 66 Y CA -0.066 58.129 58.100 0.159 0.000 1.128 66 Y CB 1.386 39.875 38.460 0.049 0.000 1.200 66 Y HN 0.597 nan 8.280 nan 0.000 0.464 67 Y N -0.870 119.519 120.300 0.149 0.000 2.581 67 Y HA 0.756 5.306 4.550 0.000 0.000 0.337 67 Y C -1.010 174.960 175.900 0.117 0.000 1.108 67 Y CA -1.232 56.920 58.100 0.087 0.000 1.033 67 Y CB 1.778 40.291 38.460 0.089 0.000 1.318 67 Y HN 0.517 nan 8.280 nan 0.000 0.459 68 T N 0.831 115.514 114.554 0.215 0.000 2.889 68 T HA 0.345 4.695 4.350 0.000 0.000 0.315 68 T C -1.526 173.126 174.700 -0.080 0.000 1.291 68 T CA -0.734 61.410 62.100 0.073 0.000 1.028 68 T CB 1.455 70.292 68.868 -0.051 0.000 1.235 68 T HN 0.801 nan 8.240 nan 0.000 0.491 69 E N 2.194 122.211 120.200 -0.305 0.000 2.373 69 E HA 0.499 4.849 4.350 0.000 0.000 0.267 69 E C -0.668 175.851 176.600 -0.134 0.000 1.032 69 E CA -0.170 55.873 56.400 -0.595 0.000 0.889 69 E CB 0.502 29.862 29.700 -0.567 0.000 0.984 69 E HN 0.439 nan 8.360 nan 0.000 0.425 70 F N -1.394 118.320 119.950 -0.394 0.000 2.668 70 F HA 0.467 4.994 4.527 0.000 0.000 0.309 70 F C -1.214 174.458 175.800 -0.212 0.000 1.117 70 F CA -1.291 56.543 58.000 -0.276 0.000 0.951 70 F CB 1.190 39.948 39.000 -0.404 0.000 1.323 70 F HN 0.083 nan 8.300 nan 0.000 0.451 71 T N 4.493 118.835 114.554 -0.353 0.000 2.842 71 T HA 0.472 4.822 4.350 0.000 0.000 0.308 71 T C -2.762 171.683 174.700 -0.425 0.000 1.041 71 T CA -1.125 60.717 62.100 -0.430 0.000 0.964 71 T CB 1.126 69.886 68.868 -0.179 0.000 0.972 71 T HN 0.446 nan 8.240 nan 0.000 0.460 72 P HA 0.264 nan 4.420 nan 0.000 0.272 72 P C -0.137 177.182 177.300 0.033 0.000 1.223 72 P CA -0.210 62.770 63.100 -0.201 0.000 0.784 72 P CB 0.632 32.279 31.700 -0.088 0.000 0.923 73 T N -2.947 111.720 114.554 0.189 0.000 2.888 73 T HA 0.268 4.618 4.350 0.000 0.000 0.288 73 T C 1.065 175.856 174.700 0.153 0.000 1.063 73 T CA -0.672 61.508 62.100 0.133 0.000 1.010 73 T CB 1.649 70.586 68.868 0.115 0.000 1.214 73 T HN 0.415 nan 8.240 nan 0.000 0.533 74 E N 0.380 120.636 120.200 0.095 0.000 2.058 74 E HA -0.156 4.194 4.350 0.000 0.000 0.194 74 E C 1.583 178.236 176.600 0.088 0.000 0.997 74 E CA 1.332 57.778 56.400 0.077 0.000 0.801 74 E CB 0.015 29.743 29.700 0.047 0.000 0.746 74 E HN 0.609 nan 8.360 nan 0.000 0.450 75 K N -0.003 120.448 120.400 0.085 0.000 2.354 75 K HA 0.066 4.386 4.320 0.000 0.000 0.194 75 K C -0.257 176.387 176.600 0.074 0.000 1.045 75 K CA -0.167 56.159 56.287 0.066 0.000 1.026 75 K CB 0.525 33.048 32.500 0.040 0.000 0.866 75 K HN 0.078 nan 8.250 nan 0.000 0.530 76 D N 2.857 123.324 120.400 0.113 0.000 2.425 76 D HA 0.020 4.660 4.640 0.000 0.000 0.247 76 D C -0.299 176.044 176.300 0.071 0.000 1.147 76 D CA 0.741 54.772 54.000 0.051 0.000 0.879 76 D CB 0.829 41.689 40.800 0.101 0.000 1.179 76 D HN 0.085 nan 8.370 nan 0.000 0.456 77 E N 1.415 121.550 120.200 -0.108 0.000 2.179 77 E HA 0.388 4.738 4.350 0.000 0.000 0.275 77 E C -0.799 175.681 176.600 -0.201 0.000 0.945 77 E CA -0.616 55.786 56.400 0.003 0.000 0.792 77 E CB 1.343 31.051 29.700 0.013 0.000 1.125 77 E HN 0.344 nan 8.360 nan 0.000 0.397 78 Y N 0.429 120.891 120.300 0.271 0.000 2.570 78 Y HA 0.746 5.296 4.550 0.000 0.000 0.345 78 Y C -0.011 175.985 175.900 0.160 0.000 1.014 78 Y CA -0.790 57.406 58.100 0.159 0.000 1.063 78 Y CB 2.291 40.790 38.460 0.065 0.000 1.272 78 Y HN 0.607 nan 8.280 nan 0.000 0.477 79 A N 0.269 123.222 122.820 0.223 0.000 2.599 79 A HA 0.680 5.000 4.320 0.000 0.000 0.290 79 A C -1.911 175.714 177.584 0.068 0.000 1.101 79 A CA -0.745 51.379 52.037 0.145 0.000 0.674 79 A CB 1.102 20.158 19.000 0.094 0.000 1.277 79 A HN 0.864 nan 8.150 nan 0.000 0.419 80 c N 0.562 119.188 118.600 0.044 0.000 2.455 80 c HA 0.892 5.463 4.570 0.000 0.000 0.320 80 c C -0.172 173.901 174.090 -0.029 0.000 1.226 80 c CA -0.459 55.862 56.329 -0.013 0.000 1.569 80 c CB 0.854 43.359 42.510 -0.009 0.000 2.200 80 c HN 0.972 nan 8.230 nan 0.000 0.491 81 R N 4.414 124.871 120.500 -0.072 0.000 2.480 81 R HA 0.797 5.137 4.340 0.000 0.000 0.306 81 R C -1.925 174.301 176.300 -0.124 0.000 0.958 81 R CA -0.353 55.703 56.100 -0.074 0.000 0.861 81 R CB 1.599 31.862 30.300 -0.061 0.000 1.171 81 R HN 0.659 nan 8.270 nan 0.000 0.445 82 V N 4.076 123.923 119.914 -0.111 0.000 2.588 82 V HA 0.427 4.547 4.120 0.000 0.000 0.304 82 V C -0.807 175.223 176.094 -0.107 0.000 1.042 82 V CA -0.917 61.290 62.300 -0.154 0.000 0.877 82 V CB 1.957 33.684 31.823 -0.161 0.000 0.996 82 V HN 0.782 nan 8.190 nan 0.000 0.425 83 N N 2.228 120.861 118.700 -0.111 0.000 2.240 83 N HA 0.602 5.342 4.740 0.000 0.000 0.302 83 N C -1.268 174.234 175.510 -0.012 0.000 1.106 83 N CA -0.463 52.554 53.050 -0.054 0.000 0.778 83 N CB 1.780 40.233 38.487 -0.056 0.000 1.431 83 N HN 0.898 nan 8.380 nan 0.000 0.479 84 H N 1.421 120.430 119.070 -0.102 0.000 3.037 84 H HA 0.153 4.709 4.556 0.000 0.000 0.336 84 H C -0.221 175.087 175.328 -0.034 0.000 1.323 84 H CA -0.498 55.498 56.048 -0.088 0.000 1.159 84 H CB 1.405 31.101 29.762 -0.109 0.000 1.882 84 H HN 0.297 nan 8.280 nan 0.000 0.535 85 V N 2.755 122.342 119.914 -0.545 0.000 2.568 85 V HA -0.211 3.909 4.120 0.000 0.000 0.253 85 V C 2.088 178.145 176.094 -0.061 0.000 1.072 85 V CA 3.043 65.186 62.300 -0.262 0.000 1.084 85 V CB -0.624 31.028 31.823 -0.285 0.000 0.676 85 V HN 0.884 nan 8.190 nan 0.000 0.469 86 T N -2.009 112.604 114.554 0.099 0.000 3.085 86 T HA 0.149 4.499 4.350 0.000 0.000 0.263 86 T C 0.561 175.328 174.700 0.111 0.000 1.127 86 T CA 0.252 62.455 62.100 0.172 0.000 1.103 86 T CB -0.377 68.671 68.868 0.299 0.000 0.921 86 T HN 0.376 nan 8.240 nan 0.000 0.510 87 L N 2.471 123.747 121.223 0.089 0.000 2.287 87 L HA 0.418 4.758 4.340 0.000 0.000 0.287 87 L C 1.570 178.452 176.870 0.020 0.000 1.022 87 L CA -0.712 54.158 54.840 0.049 0.000 0.814 87 L CB 1.696 43.781 42.059 0.044 0.000 1.217 87 L HN 0.156 nan 8.230 nan 0.000 0.420 88 S N 1.883 117.593 115.700 0.016 0.000 2.402 88 S HA -0.096 4.374 4.470 0.000 0.000 0.229 88 S C 0.509 175.109 174.600 0.000 0.000 1.021 88 S CA 0.393 58.596 58.200 0.006 0.000 0.974 88 S CB -0.151 63.054 63.200 0.008 0.000 0.800 88 S HN 0.756 nan 8.310 nan 0.000 0.484 89 Q N -0.067 119.734 119.800 0.002 0.000 2.416 89 Q HA 0.643 4.983 4.340 0.000 0.000 0.281 89 Q C -3.500 172.497 176.000 -0.006 0.000 1.067 89 Q CA -2.708 53.093 55.803 -0.004 0.000 0.809 89 Q CB 0.958 29.694 28.738 -0.003 0.000 1.418 89 Q HN -0.033 nan 8.270 nan 0.000 0.411 90 P HA 0.056 nan 4.420 nan 0.000 0.268 90 P C -1.103 176.187 177.300 -0.017 0.000 1.205 90 P CA -0.187 62.899 63.100 -0.023 0.000 0.771 90 P CB 0.460 32.140 31.700 -0.033 0.000 0.858 91 K N 3.468 123.855 120.400 -0.020 0.000 2.211 91 K HA 0.448 4.768 4.320 0.000 0.000 0.275 91 K C -0.969 175.623 176.600 -0.013 0.000 1.024 91 K CA -0.233 56.047 56.287 -0.011 0.000 0.887 91 K CB -0.022 32.472 32.500 -0.009 0.000 1.084 91 K HN 0.329 nan 8.250 nan 0.000 0.463 92 I N 4.653 125.223 120.570 0.001 0.000 2.378 92 I HA 0.327 4.497 4.170 0.000 0.000 0.291 92 I C -0.829 175.305 176.117 0.029 0.000 0.992 92 I CA -1.253 60.052 61.300 0.009 0.000 1.154 92 I CB 1.934 39.939 38.000 0.009 0.000 1.315 92 I HN 0.211 nan 8.210 nan 0.000 0.448 93 V N 6.623 126.563 119.914 0.044 0.000 2.409 93 V HA 0.314 4.434 4.120 0.000 0.000 0.291 93 V C 0.034 176.194 176.094 0.109 0.000 1.020 93 V CA -0.961 61.383 62.300 0.074 0.000 0.848 93 V CB 1.525 33.399 31.823 0.086 0.000 0.990 93 V HN 0.636 nan 8.190 nan 0.000 0.430 94 K N 3.263 123.732 120.400 0.116 0.000 2.270 94 K HA 0.194 4.514 4.320 0.000 0.000 0.276 94 K C -0.514 176.231 176.600 0.242 0.000 1.023 94 K CA -0.465 55.918 56.287 0.161 0.000 0.955 94 K CB 1.154 33.722 32.500 0.114 0.000 0.975 94 K HN 0.664 nan 8.250 nan 0.000 0.471 95 W N 3.903 125.265 121.300 0.104 0.000 2.303 95 W HA 0.019 4.679 4.660 0.000 0.000 0.318 95 W C -0.461 176.133 176.519 0.125 0.000 1.362 95 W CA -0.002 57.416 57.345 0.122 0.000 1.234 95 W CB 0.347 29.892 29.460 0.141 0.000 1.248 95 W HN 0.442 nan 8.180 nan 0.000 0.546 96 D N 5.708 125.954 120.400 -0.257 0.000 2.471 96 D HA 0.167 4.807 4.640 0.000 0.000 0.245 96 D C 0.439 176.354 176.300 -0.643 0.000 1.116 96 D CA -0.717 53.053 54.000 -0.383 0.000 0.853 96 D CB 0.889 41.611 40.800 -0.128 0.000 1.123 96 D HN 0.574 nan 8.370 nan 0.000 0.540 97 R N 2.064 122.004 120.500 -0.932 0.000 4.825 97 R HA 0.123 4.463 4.340 0.000 0.000 0.189 97 R C -0.231 175.935 176.300 -0.223 0.000 2.283 97 R CA 0.203 55.844 56.100 -0.766 0.000 1.847 97 R CB -0.062 29.773 30.300 -0.775 0.000 1.229 97 R HN 0.072 nan 8.270 nan 0.000 0.742 98 D N -0.421 119.898 120.400 -0.134 0.000 2.520 98 D HA 0.150 4.790 4.640 0.000 0.000 0.386 98 D C -0.432 175.870 176.300 0.003 0.000 1.267 98 D CA 0.189 54.163 54.000 -0.043 0.000 0.958 98 D CB 0.464 41.223 40.800 -0.067 0.000 1.462 98 D HN 0.318 nan 8.370 nan 0.000 0.438 99 M N 0.000 119.623 119.600 0.038 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.334 55.300 0.057 0.000 0.988 99 M CB 0.000 32.628 32.600 0.046 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411