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 2gt9_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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 I N 2.763 123.327 120.570 -0.009 0.000 2.752 1 I HA 0.020 4.190 4.170 0.000 0.000 0.289 1 I C -0.275 175.885 176.117 0.070 0.000 1.197 1 I CA 0.693 61.988 61.300 -0.008 0.000 1.432 1 I CB 0.338 38.277 38.000 -0.101 0.000 1.359 1 I HN 0.511 nan 8.210 nan 0.000 0.571 2 Q N 6.889 126.751 119.800 0.103 0.000 2.347 2 Q HA 0.587 4.928 4.340 0.000 0.000 0.271 2 Q C -1.167 174.952 176.000 0.199 0.000 1.064 2 Q CA -0.928 54.992 55.803 0.195 0.000 0.800 2 Q CB 2.820 31.655 28.738 0.161 0.000 1.304 2 Q HN 0.541 nan 8.270 nan 0.000 0.438 3 R N 0.858 121.526 120.500 0.280 0.000 2.621 3 R HA 0.469 4.809 4.340 0.000 0.000 0.292 3 R C -0.871 175.544 176.300 0.192 0.000 0.969 3 R CA -0.687 55.536 56.100 0.205 0.000 0.887 3 R CB 2.040 32.447 30.300 0.179 0.000 1.180 3 R HN 0.466 nan 8.270 nan 0.000 0.450 4 T N 4.817 119.446 114.554 0.125 0.000 2.884 4 T HA 0.175 4.525 4.350 0.000 0.000 0.298 4 T C -2.110 172.604 174.700 0.023 0.000 0.998 4 T CA -1.165 60.974 62.100 0.066 0.000 1.124 4 T CB 0.704 69.616 68.868 0.073 0.000 0.931 4 T HN 0.316 nan 8.240 nan 0.000 0.531 5 P HA 0.258 nan 4.420 nan 0.000 0.271 5 P C -0.656 176.649 177.300 0.009 0.000 1.216 5 P CA -0.548 62.534 63.100 -0.031 0.000 0.771 5 P CB 0.597 32.131 31.700 -0.277 0.000 0.864 6 K N 3.132 123.564 120.400 0.053 0.000 2.234 6 K HA 0.489 4.809 4.320 0.000 0.000 0.277 6 K C -0.128 176.501 176.600 0.050 0.000 1.038 6 K CA -0.334 55.984 56.287 0.052 0.000 0.888 6 K CB 0.284 32.826 32.500 0.069 0.000 1.091 6 K HN 0.402 nan 8.250 nan 0.000 0.467 7 I N 3.271 123.875 120.570 0.057 0.000 2.378 7 I HA 0.285 4.455 4.170 0.000 0.000 0.291 7 I C -0.318 175.884 176.117 0.142 0.000 0.992 7 I CA -0.667 60.678 61.300 0.073 0.000 1.154 7 I CB 1.595 39.616 38.000 0.034 0.000 1.315 7 I HN 0.315 nan 8.210 nan 0.000 0.448 8 Q N 5.664 125.607 119.800 0.239 0.000 2.337 8 Q HA 0.635 4.975 4.340 0.000 0.000 0.270 8 Q C -1.360 174.904 176.000 0.439 0.000 1.043 8 Q CA -0.876 55.120 55.803 0.322 0.000 0.794 8 Q CB 3.354 32.281 28.738 0.316 0.000 1.281 8 Q HN 0.391 nan 8.270 nan 0.000 0.446 9 V N 3.304 123.453 119.914 0.390 0.000 2.495 9 V HA 0.666 4.787 4.120 0.000 0.000 0.298 9 V C -0.970 175.424 176.094 0.500 0.000 1.031 9 V CA -0.721 61.765 62.300 0.311 0.000 0.871 9 V CB 0.335 32.292 31.823 0.223 0.000 0.988 9 V HN 0.777 nan 8.190 nan 0.000 0.432 10 Y N 1.362 121.739 120.300 0.129 0.000 2.702 10 Y HA 0.723 5.273 4.550 0.000 0.000 0.336 10 Y C -0.364 175.521 175.900 -0.023 0.000 1.203 10 Y CA -1.267 56.965 58.100 0.220 0.000 1.072 10 Y CB 0.810 39.381 38.460 0.186 0.000 1.327 10 Y HN 0.583 nan 8.280 nan 0.000 0.456 11 S N 1.093 116.936 115.700 0.239 0.000 2.617 11 S HA 0.431 4.901 4.470 0.000 0.000 0.283 11 S C 0.838 175.537 174.600 0.165 0.000 1.189 11 S CA -0.440 57.810 58.200 0.083 0.000 1.036 11 S CB 2.117 65.517 63.200 0.334 0.000 1.014 11 S HN 1.037 nan 8.310 nan 0.000 0.522 12 R N 0.714 121.237 120.500 0.037 0.000 2.073 12 R HA -0.061 4.279 4.340 0.000 0.000 0.234 12 R C 0.127 176.285 176.300 -0.238 0.000 1.134 12 R CA 1.266 57.288 56.100 -0.130 0.000 0.952 12 R CB -0.147 29.986 30.300 -0.279 0.000 0.850 12 R HN 0.784 nan 8.270 nan 0.000 0.433 13 H N -0.735 118.445 119.070 0.183 0.000 2.710 13 H HA 0.350 4.906 4.556 0.000 0.000 0.361 13 H C -2.348 173.085 175.328 0.175 0.000 1.175 13 H CA -2.821 53.315 56.048 0.147 0.000 1.206 13 H CB 1.250 31.082 29.762 0.116 0.000 1.750 13 H HN 0.013 nan 8.280 nan 0.000 0.553 14 P HA 0.031 nan 4.420 nan 0.000 0.261 14 P C -0.607 176.825 177.300 0.220 0.000 1.183 14 P CA 0.130 63.362 63.100 0.219 0.000 0.761 14 P CB 0.293 32.082 31.700 0.149 0.000 0.785 15 A N 3.274 126.253 122.820 0.265 0.000 2.388 15 A HA 0.350 4.671 4.320 0.000 0.000 0.257 15 A C 0.178 177.848 177.584 0.144 0.000 1.095 15 A CA -0.022 52.170 52.037 0.258 0.000 0.791 15 A CB -0.002 19.299 19.000 0.503 0.000 1.029 15 A HN 0.598 nan 8.150 nan 0.000 0.489 16 E N 2.457 122.705 120.200 0.079 0.000 2.278 16 E HA 0.202 4.552 4.350 0.000 0.000 0.272 16 E C -1.194 175.411 176.600 0.010 0.000 0.890 16 E CA -0.862 55.563 56.400 0.042 0.000 0.770 16 E CB 0.860 30.575 29.700 0.025 0.000 1.212 16 E HN 0.681 nan 8.360 nan 0.000 0.415 17 N N 2.302 121.014 118.700 0.021 0.000 2.411 17 N HA 0.137 4.877 4.740 0.000 0.000 0.261 17 N C 0.835 176.336 175.510 -0.016 0.000 1.248 17 N CA 1.741 54.797 53.050 0.009 0.000 0.885 17 N CB 1.072 39.575 38.487 0.026 0.000 1.062 17 N HN 0.895 nan 8.380 nan 0.000 0.471 18 G N 1.211 109.987 108.800 -0.039 0.000 2.194 18 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 18 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 18 G C 0.194 175.057 174.900 -0.062 0.000 0.987 18 G CA 0.258 45.334 45.100 -0.041 0.000 0.635 18 G HN 0.638 nan 8.290 nan 0.000 0.520 19 K N 1.531 121.880 120.400 -0.084 0.000 2.358 19 K HA 0.600 4.920 4.320 0.000 0.000 0.260 19 K C 0.893 177.410 176.600 -0.138 0.000 0.956 19 K CA 0.088 56.324 56.287 -0.084 0.000 0.834 19 K CB 1.044 33.512 32.500 -0.053 0.000 1.102 19 K HN 0.410 nan 8.250 nan 0.000 0.431 20 S N 3.291 118.919 115.700 -0.121 0.000 2.579 20 S HA 0.232 4.702 4.470 0.000 0.000 0.275 20 S C 0.038 174.573 174.600 -0.107 0.000 1.345 20 S CA -0.391 57.714 58.200 -0.160 0.000 1.031 20 S CB 0.734 63.861 63.200 -0.122 0.000 0.892 20 S HN 0.811 nan 8.310 nan 0.000 0.529 21 N N -0.380 118.239 118.700 -0.135 0.000 3.308 21 N HA 0.482 5.223 4.740 0.000 0.000 0.276 21 N C -2.249 173.315 175.510 0.090 0.000 1.533 21 N CA -0.685 52.417 53.050 0.086 0.000 0.878 21 N CB 0.889 39.370 38.487 -0.009 0.000 1.566 21 N HN 0.598 nan 8.380 nan 0.000 0.546 22 F N 0.732 120.831 119.950 0.247 0.000 2.540 22 F HA 0.548 5.075 4.527 0.000 0.000 0.317 22 F C -0.176 175.529 175.800 -0.158 0.000 1.104 22 F CA -0.742 57.324 58.000 0.109 0.000 0.913 22 F CB 1.673 40.670 39.000 -0.005 0.000 1.170 22 F HN 0.254 nan 8.300 nan 0.000 0.450 23 L N 4.631 125.594 121.223 -0.433 0.000 2.282 23 L HA 0.546 4.887 4.340 0.000 0.000 0.288 23 L C -0.988 175.596 176.870 -0.476 0.000 1.033 23 L CA -0.235 54.032 54.840 -0.955 0.000 0.807 23 L CB 0.647 41.717 42.059 -1.649 0.000 1.209 23 L HN 0.460 nan 8.230 nan 0.000 0.423 24 N N 3.494 121.846 118.700 -0.580 0.000 2.314 24 N HA 0.426 5.166 4.740 0.000 0.000 0.304 24 N C -1.513 173.751 175.510 -0.410 0.000 1.073 24 N CA -0.325 52.423 53.050 -0.504 0.000 0.822 24 N CB 1.995 39.867 38.487 -1.025 0.000 1.280 24 N HN 0.636 nan 8.380 nan 0.000 0.489 25 c N 3.558 122.117 118.600 -0.068 0.000 2.344 25 c HA 0.453 5.023 4.570 0.000 0.000 0.326 25 c C -1.026 173.245 174.090 0.301 0.000 1.201 25 c CA -0.720 55.662 56.329 0.088 0.000 1.410 25 c CB -1.233 41.304 42.510 0.044 0.000 2.070 25 c HN 0.666 nan 8.230 nan 0.000 0.445 26 Y N 6.256 126.715 120.300 0.264 0.000 2.328 26 Y HA 0.628 5.178 4.550 -0.000 0.000 0.337 26 Y C -0.198 175.863 175.900 0.268 0.000 1.008 26 Y CA -0.661 57.633 58.100 0.323 0.000 1.129 26 Y CB 1.532 40.238 38.460 0.410 0.000 1.185 26 Y HN 0.675 nan 8.280 nan 0.000 0.476 27 V N 3.514 123.375 119.914 -0.088 0.000 2.487 27 V HA 0.910 5.030 4.120 0.000 0.000 0.298 27 V C -0.590 175.466 176.094 -0.065 0.000 1.028 27 V CA -0.340 61.913 62.300 -0.077 0.000 0.860 27 V CB 0.782 32.541 31.823 -0.106 0.000 0.991 27 V HN 0.855 nan 8.190 nan 0.000 0.427 28 S N 2.129 117.831 115.700 0.003 0.000 2.651 28 S HA 0.901 5.371 4.470 0.000 0.000 0.279 28 S C 0.671 175.397 174.600 0.210 0.000 1.148 28 S CA 0.013 58.263 58.200 0.083 0.000 0.837 28 S CB 1.418 64.532 63.200 -0.144 0.000 1.138 28 S HN 2.663 nan 8.310 nan 0.000 0.478 29 G N 0.195 109.075 108.800 0.132 0.000 2.143 29 G HA2 -0.178 3.782 3.960 0.000 0.000 0.249 29 G HA3 -0.178 3.782 3.960 0.000 0.000 0.249 29 G C -0.223 174.762 174.900 0.142 0.000 0.981 29 G CA 0.455 45.620 45.100 0.108 0.000 0.665 29 G HN 1.643 nan 8.290 nan 0.000 0.528 30 F N -0.340 119.654 119.950 0.075 0.000 2.440 30 F HA 0.914 5.442 4.527 0.001 0.000 0.328 30 F C 0.039 176.001 175.800 0.271 0.000 1.070 30 F CA -1.860 56.156 58.000 0.026 0.000 1.011 30 F CB 1.421 40.253 39.000 -0.280 0.000 1.226 30 F HN 0.173 nan 8.300 nan 0.000 0.491 31 H N 1.629 120.930 119.070 0.385 0.000 3.129 31 H HA 0.307 4.864 4.556 0.000 0.000 0.342 31 H C -3.013 172.607 175.328 0.488 0.000 1.092 31 H CA -1.426 54.879 56.048 0.428 0.000 1.310 31 H CB 3.040 32.925 29.762 0.204 0.000 1.932 31 H HN 0.494 nan 8.280 nan 0.000 0.507 32 P HA 0.027 nan 4.420 nan 0.000 0.286 32 P C 0.692 178.115 177.300 0.206 0.000 1.293 32 P CA -0.093 63.132 63.100 0.208 0.000 0.770 32 P CB 0.865 32.653 31.700 0.147 0.000 1.206 33 S N -2.610 112.976 115.700 -0.190 0.000 2.489 33 S HA -0.021 4.449 4.470 0.000 0.000 0.228 33 S C 0.611 175.221 174.600 0.017 0.000 0.995 33 S CA 0.316 58.272 58.200 -0.407 0.000 0.934 33 S CB -0.720 61.858 63.200 -1.037 0.000 0.771 33 S HN 0.329 nan 8.310 nan 0.000 0.522 34 D N 1.575 121.984 120.400 0.014 0.000 2.383 34 D HA 0.474 5.114 4.640 0.000 0.000 0.252 34 D C -0.602 175.721 176.300 0.038 0.000 1.166 34 D CA 0.344 54.338 54.000 -0.010 0.000 0.879 34 D CB 1.097 41.865 40.800 -0.053 0.000 1.164 34 D HN 0.393 nan 8.370 nan 0.000 0.462 35 I N 1.190 121.745 120.570 -0.025 0.000 2.842 35 I HA 0.158 4.328 4.170 0.000 0.000 0.297 35 I C -1.397 174.633 176.117 -0.144 0.000 1.380 35 I CA -0.611 60.629 61.300 -0.100 0.000 1.018 35 I CB 2.094 39.888 38.000 -0.343 0.000 1.311 35 I HN 0.125 nan 8.210 nan 0.000 0.439 36 E N 5.730 125.828 120.200 -0.170 0.000 2.158 36 E HA 0.616 4.966 4.350 0.000 0.000 0.271 36 E C -1.499 174.919 176.600 -0.303 0.000 0.911 36 E CA -0.716 55.568 56.400 -0.193 0.000 0.767 36 E CB 2.605 32.226 29.700 -0.133 0.000 1.120 36 E HN 0.275 nan 8.360 nan 0.000 0.405 37 V N 3.337 122.964 119.914 -0.478 0.000 2.577 37 V HA 0.359 4.479 4.120 0.000 0.000 0.303 37 V C -0.748 175.043 176.094 -0.505 0.000 1.042 37 V CA -0.887 61.026 62.300 -0.646 0.000 0.872 37 V CB 1.967 33.017 31.823 -1.289 0.000 0.998 37 V HN 0.676 nan 8.190 nan 0.000 0.423 38 D N 3.642 123.867 120.400 -0.291 0.000 2.619 38 D HA 0.572 5.213 4.640 0.000 0.000 0.241 38 D C -0.738 175.493 176.300 -0.114 0.000 1.087 38 D CA -0.345 53.557 54.000 -0.163 0.000 0.851 38 D CB 3.029 43.770 40.800 -0.099 0.000 1.474 38 D HN 0.305 nan 8.370 nan 0.000 0.478 39 L N 1.797 122.984 121.223 -0.060 0.000 2.312 39 L HA 0.476 4.817 4.340 0.000 0.000 0.281 39 L C -0.321 176.552 176.870 0.005 0.000 1.070 39 L CA -0.595 54.227 54.840 -0.030 0.000 0.805 39 L CB 0.947 42.984 42.059 -0.036 0.000 1.174 39 L HN 0.126 nan 8.230 nan 0.000 0.434 40 L N 3.636 124.879 121.223 0.034 0.000 2.362 40 L HA 0.568 4.908 4.340 0.000 0.000 0.271 40 L C -0.473 176.421 176.870 0.041 0.000 1.002 40 L CA -0.744 54.112 54.840 0.027 0.000 0.818 40 L CB 2.065 44.128 42.059 0.006 0.000 1.298 40 L HN 0.491 nan 8.230 nan 0.000 0.420 41 K N 2.851 123.229 120.400 -0.037 0.000 2.450 41 K HA 0.287 4.607 4.320 0.000 0.000 0.257 41 K C -0.464 176.023 176.600 -0.187 0.000 0.953 41 K CA -0.504 55.641 56.287 -0.238 0.000 0.844 41 K CB 0.795 33.216 32.500 -0.131 0.000 1.103 41 K HN 0.661 nan 8.250 nan 0.000 0.429 42 N N 3.231 121.796 118.700 -0.225 0.000 2.716 42 N HA -0.231 4.509 4.740 0.000 0.000 0.250 42 N C 0.553 176.023 175.510 -0.066 0.000 1.033 42 N CA 1.554 54.532 53.050 -0.120 0.000 0.727 42 N CB -1.210 37.215 38.487 -0.103 0.000 0.950 42 N HN 1.121 nan 8.380 nan 0.000 0.541 43 G N -0.758 108.011 108.800 -0.052 0.000 2.205 43 G HA2 -0.353 3.607 3.960 0.000 0.000 0.261 43 G HA3 -0.353 3.607 3.960 0.000 0.000 0.261 43 G C -0.178 174.707 174.900 -0.024 0.000 0.980 43 G CA 0.679 45.762 45.100 -0.028 0.000 0.632 43 G HN 0.671 nan 8.290 nan 0.000 0.533 44 E N 0.378 120.560 120.200 -0.029 0.000 2.191 44 E HA 0.519 4.870 4.350 0.000 0.000 0.278 44 E C 0.587 177.180 176.600 -0.011 0.000 0.972 44 E CA -1.029 55.360 56.400 -0.019 0.000 0.804 44 E CB 0.624 30.313 29.700 -0.019 0.000 1.110 44 E HN 0.313 nan 8.360 nan 0.000 0.394 45 R N 4.620 125.114 120.500 -0.010 0.000 2.484 45 R HA 0.093 4.433 4.340 0.000 0.000 0.293 45 R C -0.300 176.003 176.300 0.004 0.000 1.023 45 R CA -0.042 56.054 56.100 -0.007 0.000 1.037 45 R CB 0.272 30.565 30.300 -0.013 0.000 0.951 45 R HN 0.536 nan 8.270 nan 0.000 0.418 46 I N 5.003 125.580 120.570 0.013 0.000 2.396 46 I HA -0.003 4.167 4.170 0.000 0.000 0.289 46 I C 1.037 177.163 176.117 0.015 0.000 1.056 46 I CA 0.178 61.492 61.300 0.023 0.000 1.365 46 I CB 1.464 39.487 38.000 0.038 0.000 1.407 46 I HN 0.739 nan 8.210 nan 0.000 0.509 47 E N 4.288 124.497 120.200 0.014 0.000 2.230 47 E HA -0.054 4.296 4.350 0.000 0.000 0.192 47 E C 0.930 177.536 176.600 0.010 0.000 0.987 47 E CA 0.535 56.942 56.400 0.012 0.000 0.841 47 E CB 0.252 29.957 29.700 0.009 0.000 0.783 47 E HN 0.347 nan 8.360 nan 0.000 0.481 48 K N 1.995 122.399 120.400 0.006 0.000 2.751 48 K HA 0.150 4.471 4.320 0.000 0.000 0.252 48 K C -1.242 175.346 176.600 -0.019 0.000 1.277 48 K CA -0.027 56.258 56.287 -0.003 0.000 1.226 48 K CB 0.010 32.511 32.500 0.001 0.000 1.658 48 K HN -0.100 nan 8.250 nan 0.000 0.303 49 V N 1.860 121.761 119.914 -0.021 0.000 2.628 49 V HA 0.324 4.444 4.120 0.000 0.000 0.306 49 V C -0.081 175.937 176.094 -0.128 0.000 1.045 49 V CA -0.836 61.432 62.300 -0.052 0.000 0.905 49 V CB 1.987 33.831 31.823 0.035 0.000 0.997 49 V HN 0.456 nan 8.190 nan 0.000 0.436 50 E N 1.852 121.819 120.200 -0.389 0.000 2.249 50 E HA 0.712 5.063 4.350 0.000 0.000 0.263 50 E C -1.369 174.839 176.600 -0.654 0.000 0.950 50 E CA -0.758 55.312 56.400 -0.550 0.000 0.827 50 E CB 2.253 31.505 29.700 -0.748 0.000 1.220 50 E HN 0.977 nan 8.360 nan 0.000 0.411 51 H N -2.413 116.343 119.070 -0.524 0.000 2.980 51 H HA 0.480 5.036 4.556 0.000 0.000 0.367 51 H C -0.837 174.398 175.328 -0.154 0.000 1.206 51 H CA -1.099 54.637 56.048 -0.520 0.000 1.126 51 H CB 0.917 29.983 29.762 -1.159 0.000 1.838 51 H HN 0.410 nan 8.280 nan 0.000 0.552 52 S N 0.602 116.356 115.700 0.090 0.000 2.624 52 S HA 0.153 4.624 4.470 0.000 0.000 0.263 52 S C -0.317 174.345 174.600 0.104 0.000 1.287 52 S CA -0.809 57.465 58.200 0.124 0.000 0.990 52 S CB 0.538 63.861 63.200 0.206 0.000 0.950 52 S HN 0.666 nan 8.310 nan 0.000 0.561 53 D N 0.811 121.250 120.400 0.065 0.000 2.302 53 D HA 0.218 4.858 4.640 0.000 0.000 0.248 53 D C 0.000 176.332 176.300 0.052 0.000 1.094 53 D CA -0.363 53.668 54.000 0.052 0.000 0.897 53 D CB 0.793 41.605 40.800 0.020 0.000 1.200 53 D HN 0.495 nan 8.370 nan 0.000 0.429 54 L N 1.948 123.203 121.223 0.054 0.000 2.513 54 L HA 0.119 4.459 4.340 0.000 0.000 0.272 54 L C 0.161 177.026 176.870 -0.009 0.000 1.187 54 L CA 0.958 55.814 54.840 0.028 0.000 0.895 54 L CB 0.372 42.438 42.059 0.012 0.000 1.147 54 L HN 0.253 nan 8.230 nan 0.000 0.483 55 S N 3.845 119.432 115.700 -0.189 0.000 2.732 55 S HA 0.886 5.356 4.470 0.000 0.000 0.293 55 S C -1.099 173.277 174.600 -0.373 0.000 1.159 55 S CA -0.474 57.513 58.200 -0.356 0.000 0.847 55 S CB 0.949 63.828 63.200 -0.536 0.000 1.169 55 S HN 0.552 nan 8.310 nan 0.000 0.501 56 F N -0.761 118.999 119.950 -0.317 0.000 2.662 56 F HA 0.832 5.359 4.527 -0.000 0.000 0.312 56 F C -0.252 175.591 175.800 0.071 0.000 1.113 56 F CA -0.911 56.969 58.000 -0.199 0.000 0.951 56 F CB 0.880 39.670 39.000 -0.350 0.000 1.344 56 F HN 0.399 nan 8.300 nan 0.000 0.462 57 S N 0.430 116.323 115.700 0.321 0.000 2.694 57 S HA 0.327 4.797 4.470 0.000 0.000 0.278 57 S C 0.915 175.507 174.600 -0.014 0.000 1.152 57 S CA -0.899 57.393 58.200 0.153 0.000 1.010 57 S CB 1.200 64.464 63.200 0.107 0.000 1.104 57 S HN 0.695 nan 8.310 nan 0.000 0.547 58 K N 1.060 121.386 120.400 -0.122 0.000 2.152 58 K HA -0.153 4.167 4.320 0.000 0.000 0.206 58 K C 0.901 177.222 176.600 -0.465 0.000 1.048 58 K CA 1.632 57.753 56.287 -0.277 0.000 0.933 58 K CB -0.301 32.091 32.500 -0.180 0.000 0.721 58 K HN 0.621 nan 8.250 nan 0.000 0.447 59 D N -1.442 118.787 120.400 -0.285 0.000 2.319 59 D HA -0.116 4.524 4.640 0.000 0.000 0.230 59 D C -0.125 176.088 176.300 -0.144 0.000 1.094 59 D CA -0.093 53.769 54.000 -0.230 0.000 0.856 59 D CB -0.468 40.295 40.800 -0.062 0.000 0.915 59 D HN 0.397 nan 8.370 nan 0.000 0.517 60 W N 0.022 121.277 121.300 -0.075 0.000 1.628 60 W HA -0.291 4.369 4.660 -0.000 0.000 0.245 60 W C 0.458 176.729 176.519 -0.413 0.000 0.995 60 W CA 0.476 57.639 57.345 -0.303 0.000 0.424 60 W CB -2.449 26.787 29.460 -0.373 0.000 2.004 60 W HN 0.203 nan 8.180 nan 0.000 1.271 61 S N 0.733 116.397 115.700 -0.060 0.000 2.580 61 S HA 0.593 5.063 4.470 0.000 0.000 0.274 61 S C -0.203 174.224 174.600 -0.289 0.000 1.329 61 S CA -0.587 57.532 58.200 -0.134 0.000 1.036 61 S CB 0.902 64.101 63.200 -0.002 0.000 0.919 61 S HN 0.059 nan 8.310 nan 0.000 0.515 62 F N 1.704 121.432 119.950 -0.369 0.000 2.370 62 F HA 0.569 5.096 4.527 0.001 0.000 0.324 62 F C 0.218 175.683 175.800 -0.559 0.000 1.116 62 F CA -0.626 57.011 58.000 -0.605 0.000 1.123 62 F CB 0.877 39.188 39.000 -1.147 0.000 1.238 62 F HN 0.752 nan 8.300 nan 0.000 0.536 63 Y N -0.370 119.931 120.300 0.002 0.000 2.562 63 Y HA 0.851 5.401 4.550 -0.000 0.000 0.345 63 Y C -1.958 174.099 175.900 0.263 0.000 1.045 63 Y CA -1.852 56.306 58.100 0.096 0.000 1.028 63 Y CB 1.266 39.751 38.460 0.042 0.000 1.297 63 Y HN 0.459 nan 8.280 nan 0.000 0.463 64 L N 3.460 124.959 121.223 0.459 0.000 2.505 64 L HA 0.493 4.833 4.340 0.000 0.000 0.259 64 L C -1.752 175.417 176.870 0.499 0.000 0.952 64 L CA -0.999 54.100 54.840 0.432 0.000 0.840 64 L CB 2.644 44.964 42.059 0.436 0.000 1.358 64 L HN 0.751 nan 8.230 nan 0.000 0.409 65 L N 2.247 123.761 121.223 0.485 0.000 2.313 65 L HA 0.546 4.886 4.340 0.000 0.000 0.283 65 L C -1.429 175.650 176.870 0.347 0.000 1.013 65 L CA 0.075 55.227 54.840 0.520 0.000 0.816 65 L CB 1.218 43.542 42.059 0.441 0.000 1.236 65 L HN 0.297 nan 8.230 nan 0.000 0.419 66 Y N 5.213 125.677 120.300 0.274 0.000 2.360 66 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 66 Y C -0.766 175.230 175.900 0.159 0.000 1.039 66 Y CA -0.255 57.938 58.100 0.154 0.000 1.109 66 Y CB 1.578 40.065 38.460 0.045 0.000 1.201 66 Y HN 0.612 nan 8.280 nan 0.000 0.458 67 Y N -0.550 119.817 120.300 0.112 0.000 2.581 67 Y HA 0.767 5.317 4.550 0.000 0.000 0.337 67 Y C -1.020 174.933 175.900 0.088 0.000 1.108 67 Y CA -1.141 56.988 58.100 0.048 0.000 1.033 67 Y CB 1.886 40.359 38.460 0.022 0.000 1.318 67 Y HN 0.500 nan 8.280 nan 0.000 0.459 68 T N 1.059 115.712 114.554 0.164 0.000 2.894 68 T HA 0.287 4.638 4.350 0.000 0.000 0.309 68 T C -1.567 173.118 174.700 -0.025 0.000 1.208 68 T CA -0.656 61.490 62.100 0.077 0.000 1.016 68 T CB 1.721 70.563 68.868 -0.044 0.000 1.192 68 T HN 0.884 nan 8.240 nan 0.000 0.491 69 E N 2.230 122.282 120.200 -0.247 0.000 2.360 69 E HA 0.496 4.846 4.350 0.000 0.000 0.269 69 E C -0.833 175.648 176.600 -0.197 0.000 1.022 69 E CA -0.342 55.660 56.400 -0.664 0.000 0.887 69 E CB 0.324 29.662 29.700 -0.603 0.000 0.990 69 E HN 0.421 nan 8.360 nan 0.000 0.426 70 F N 0.692 120.371 119.950 -0.452 0.000 2.662 70 F HA 0.560 5.087 4.527 0.000 0.000 0.312 70 F C -1.393 174.254 175.800 -0.256 0.000 1.113 70 F CA -1.303 56.498 58.000 -0.331 0.000 0.951 70 F CB 1.416 40.120 39.000 -0.494 0.000 1.344 70 F HN 0.128 nan 8.300 nan 0.000 0.462 71 T N 4.160 118.493 114.554 -0.370 0.000 2.892 71 T HA 0.451 4.801 4.350 0.000 0.000 0.311 71 T C -2.839 171.603 174.700 -0.429 0.000 1.033 71 T CA -1.091 60.744 62.100 -0.441 0.000 0.991 71 T CB 1.189 69.947 68.868 -0.182 0.000 0.981 71 T HN 0.451 nan 8.240 nan 0.000 0.457 72 P HA 0.285 nan 4.420 nan 0.000 0.271 72 P C -0.159 177.149 177.300 0.013 0.000 1.218 72 P CA -0.152 62.816 63.100 -0.219 0.000 0.780 72 P CB 0.678 32.296 31.700 -0.137 0.000 0.901 73 T N -2.263 112.386 114.554 0.157 0.000 2.864 73 T HA 0.293 4.643 4.350 0.000 0.000 0.289 73 T C 1.015 175.797 174.700 0.136 0.000 1.082 73 T CA -0.677 61.490 62.100 0.112 0.000 1.009 73 T CB 1.442 70.367 68.868 0.095 0.000 1.234 73 T HN 0.234 nan 8.240 nan 0.000 0.526 74 E N 0.689 120.940 120.200 0.085 0.000 2.038 74 E HA -0.175 4.175 4.350 0.000 0.000 0.195 74 E C 1.975 178.620 176.600 0.076 0.000 1.000 74 E CA 1.742 58.184 56.400 0.070 0.000 0.803 74 E CB -0.069 29.655 29.700 0.042 0.000 0.750 74 E HN 0.793 nan 8.360 nan 0.000 0.448 75 K N 0.343 120.784 120.400 0.068 0.000 2.262 75 K HA 0.032 4.352 4.320 0.000 0.000 0.200 75 K C 0.184 176.814 176.600 0.051 0.000 1.049 75 K CA 0.299 56.615 56.287 0.049 0.000 0.979 75 K CB 0.206 32.724 32.500 0.029 0.000 0.773 75 K HN -0.156 nan 8.250 nan 0.000 0.474 76 D N 3.009 123.457 120.400 0.080 0.000 2.351 76 D HA 0.093 4.733 4.640 0.000 0.000 0.251 76 D C -0.667 175.640 176.300 0.012 0.000 1.137 76 D CA 0.257 54.254 54.000 -0.005 0.000 0.879 76 D CB 1.176 41.973 40.800 -0.005 0.000 1.181 76 D HN 0.193 nan 8.370 nan 0.000 0.448 77 E N 1.754 121.884 120.200 -0.116 0.000 2.197 77 E HA 0.279 4.629 4.350 0.000 0.000 0.281 77 E C -0.730 175.756 176.600 -0.190 0.000 0.995 77 E CA -0.542 55.851 56.400 -0.011 0.000 0.808 77 E CB 1.132 30.836 29.700 0.007 0.000 1.093 77 E HN 0.340 nan 8.360 nan 0.000 0.394 78 Y N 0.814 121.283 120.300 0.281 0.000 2.509 78 Y HA 0.680 5.230 4.550 0.000 0.000 0.341 78 Y C 0.215 176.218 175.900 0.171 0.000 1.038 78 Y CA -0.674 57.535 58.100 0.183 0.000 1.089 78 Y CB 2.136 40.659 38.460 0.105 0.000 1.241 78 Y HN 0.588 nan 8.280 nan 0.000 0.468 79 A N 0.538 123.493 122.820 0.224 0.000 2.599 79 A HA 0.666 4.986 4.320 0.000 0.000 0.290 79 A C -1.907 175.721 177.584 0.073 0.000 1.101 79 A CA -0.743 51.382 52.037 0.147 0.000 0.674 79 A CB 1.087 20.146 19.000 0.098 0.000 1.277 79 A HN 0.821 nan 8.150 nan 0.000 0.419 80 c N 0.672 119.301 118.600 0.048 0.000 2.408 80 c HA 0.843 5.413 4.570 0.000 0.000 0.321 80 c C -0.041 174.033 174.090 -0.027 0.000 1.245 80 c CA -0.464 55.860 56.329 -0.009 0.000 1.523 80 c CB 0.568 43.074 42.510 -0.007 0.000 2.178 80 c HN 0.902 nan 8.230 nan 0.000 0.488 81 R N 4.606 125.067 120.500 -0.065 0.000 2.387 81 R HA 0.777 5.117 4.340 0.000 0.000 0.314 81 R C -1.688 174.543 176.300 -0.116 0.000 0.958 81 R CA -0.317 55.742 56.100 -0.068 0.000 0.846 81 R CB 1.339 31.605 30.300 -0.057 0.000 1.147 81 R HN 0.656 nan 8.270 nan 0.000 0.447 82 V N 4.212 124.064 119.914 -0.104 0.000 2.540 82 V HA 0.411 4.531 4.120 0.000 0.000 0.302 82 V C -0.654 175.382 176.094 -0.097 0.000 1.035 82 V CA -0.967 61.248 62.300 -0.141 0.000 0.873 82 V CB 1.858 33.589 31.823 -0.153 0.000 0.992 82 V HN 0.749 nan 8.190 nan 0.000 0.428 83 N N 2.146 120.785 118.700 -0.101 0.000 2.240 83 N HA 0.577 5.317 4.740 0.000 0.000 0.302 83 N C -1.306 174.201 175.510 -0.006 0.000 1.106 83 N CA -0.438 52.582 53.050 -0.050 0.000 0.778 83 N CB 1.849 40.302 38.487 -0.056 0.000 1.431 83 N HN 0.920 nan 8.380 nan 0.000 0.479 84 H N 1.289 120.302 119.070 -0.095 0.000 3.037 84 H HA 0.155 4.711 4.556 0.000 0.000 0.336 84 H C -0.138 175.173 175.328 -0.029 0.000 1.323 84 H CA -0.466 55.534 56.048 -0.080 0.000 1.159 84 H CB 1.462 31.163 29.762 -0.101 0.000 1.882 84 H HN 0.273 nan 8.280 nan 0.000 0.535 85 V N 2.794 122.380 119.914 -0.548 0.000 2.568 85 V HA -0.206 3.914 4.120 0.000 0.000 0.253 85 V C 2.068 178.127 176.094 -0.059 0.000 1.072 85 V CA 3.076 65.223 62.300 -0.254 0.000 1.084 85 V CB -0.655 31.010 31.823 -0.264 0.000 0.676 85 V HN 0.890 nan 8.190 nan 0.000 0.469 86 T N -1.845 112.775 114.554 0.109 0.000 3.085 86 T HA 0.136 4.487 4.350 0.000 0.000 0.263 86 T C 0.602 175.371 174.700 0.114 0.000 1.127 86 T CA 0.289 62.494 62.100 0.175 0.000 1.103 86 T CB -0.433 68.611 68.868 0.294 0.000 0.921 86 T HN 0.385 nan 8.240 nan 0.000 0.510 87 L N 2.384 123.664 121.223 0.094 0.000 2.282 87 L HA 0.407 4.747 4.340 0.000 0.000 0.288 87 L C 1.559 178.444 176.870 0.025 0.000 1.033 87 L CA -0.684 54.188 54.840 0.054 0.000 0.807 87 L CB 1.669 43.757 42.059 0.048 0.000 1.209 87 L HN 0.175 nan 8.230 nan 0.000 0.423 88 S N 1.590 117.302 115.700 0.020 0.000 2.481 88 S HA -0.028 4.442 4.470 0.000 0.000 0.231 88 S C 0.419 175.021 174.600 0.002 0.000 0.996 88 S CA 0.120 58.326 58.200 0.010 0.000 0.942 88 S CB -0.076 63.131 63.200 0.011 0.000 0.768 88 S HN 0.767 nan 8.310 nan 0.000 0.520 89 Q N -0.776 119.026 119.800 0.002 0.000 2.630 89 Q HA 0.589 4.929 4.340 0.000 0.000 0.295 89 Q C -3.495 172.501 176.000 -0.007 0.000 0.944 89 Q CA -2.532 53.268 55.803 -0.005 0.000 0.766 89 Q CB 0.254 28.990 28.738 -0.004 0.000 1.471 89 Q HN -0.051 nan 8.270 nan 0.000 0.416 90 P HA 0.042 nan 4.420 nan 0.000 0.266 90 P C -1.244 176.047 177.300 -0.015 0.000 1.195 90 P CA -0.010 63.077 63.100 -0.022 0.000 0.768 90 P CB 0.454 32.135 31.700 -0.032 0.000 0.838 91 K N 3.339 123.728 120.400 -0.018 0.000 2.211 91 K HA 0.425 4.745 4.320 0.000 0.000 0.275 91 K C -0.738 175.856 176.600 -0.011 0.000 1.024 91 K CA -0.414 55.868 56.287 -0.009 0.000 0.887 91 K CB 0.214 32.710 32.500 -0.005 0.000 1.084 91 K HN 0.382 nan 8.250 nan 0.000 0.463 92 I N 4.999 125.570 120.570 0.002 0.000 2.339 92 I HA 0.218 4.388 4.170 0.000 0.000 0.290 92 I C -0.836 175.298 176.117 0.029 0.000 0.994 92 I CA -1.091 60.215 61.300 0.010 0.000 1.191 92 I CB 1.827 39.833 38.000 0.010 0.000 1.343 92 I HN 0.289 nan 8.210 nan 0.000 0.458 93 V N 7.074 127.014 119.914 0.043 0.000 2.384 93 V HA 0.321 4.441 4.120 0.000 0.000 0.287 93 V C 0.111 176.269 176.094 0.106 0.000 1.020 93 V CA -0.894 61.448 62.300 0.071 0.000 0.850 93 V CB 1.510 33.382 31.823 0.081 0.000 0.987 93 V HN 0.626 nan 8.190 nan 0.000 0.436 94 K N 3.165 123.634 120.400 0.115 0.000 2.174 94 K HA 0.229 4.549 4.320 0.000 0.000 0.275 94 K C -0.562 176.182 176.600 0.240 0.000 1.015 94 K CA -0.574 55.808 56.287 0.159 0.000 0.933 94 K CB 1.296 33.863 32.500 0.113 0.000 1.025 94 K HN 0.667 nan 8.250 nan 0.000 0.463 95 W N 4.025 125.388 121.300 0.106 0.000 2.381 95 W HA -0.014 4.646 4.660 0.000 0.000 0.321 95 W C -0.401 176.193 176.519 0.126 0.000 1.407 95 W CA 0.101 57.521 57.345 0.125 0.000 1.274 95 W CB 0.229 29.780 29.460 0.153 0.000 1.310 95 W HN 0.418 nan 8.180 nan 0.000 0.551 96 D N 6.207 126.472 120.400 -0.224 0.000 2.453 96 D HA 0.142 4.782 4.640 0.000 0.000 0.238 96 D C 1.284 177.257 176.300 -0.546 0.000 1.088 96 D CA -0.493 53.312 54.000 -0.326 0.000 0.854 96 D CB 0.899 41.636 40.800 -0.104 0.000 1.076 96 D HN 0.646 nan 8.370 nan 0.000 0.533 97 R N 2.202 122.209 120.500 -0.823 0.000 2.276 97 R HA 0.040 4.381 4.340 0.000 0.000 0.203 97 R C -0.434 175.715 176.300 -0.252 0.000 1.017 97 R CA 0.481 56.174 56.100 -0.678 0.000 1.010 97 R CB 0.231 30.042 30.300 -0.816 0.000 0.900 97 R HN 0.143 nan 8.270 nan 0.000 0.469 98 D N 1.112 121.394 120.400 -0.196 0.000 2.358 98 D HA 0.144 4.784 4.640 0.000 0.000 0.224 98 D C 0.456 176.722 176.300 -0.056 0.000 1.123 98 D CA 0.070 54.013 54.000 -0.096 0.000 0.833 98 D CB 0.216 40.966 40.800 -0.082 0.000 0.946 98 D HN 0.265 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.571 119.600 -0.049 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 99 M CB 0.000 32.604 32.600 0.006 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411