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 1k5n_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 0.000 176.344 176.300 0.073 0.000 1.140 0 M CA 0.000 55.330 55.300 0.050 0.000 0.988 0 M CB 0.000 32.633 32.600 0.054 0.000 1.302 1 I N 0.784 121.400 120.570 0.077 0.000 2.836 1 I HA 0.418 4.589 4.170 0.001 0.000 0.285 1 I C -0.454 175.788 176.117 0.208 0.000 1.174 1 I CA 0.063 61.421 61.300 0.097 0.000 1.405 1 I CB 0.741 38.761 38.000 0.033 0.000 1.385 1 I HN 0.684 nan 8.210 nan 0.000 0.594 2 Q N 4.717 124.629 119.800 0.188 0.000 2.359 2 Q HA 0.610 4.950 4.340 0.001 0.000 0.274 2 Q C -1.453 174.684 176.000 0.229 0.000 1.074 2 Q CA -0.934 55.021 55.803 0.252 0.000 0.810 2 Q CB 2.850 31.697 28.738 0.183 0.000 1.342 2 Q HN 0.648 nan 8.270 nan 0.000 0.427 3 R N 0.822 121.499 120.500 0.294 0.000 2.502 3 R HA 0.448 4.788 4.340 0.001 0.000 0.300 3 R C -0.912 175.504 176.300 0.193 0.000 0.984 3 R CA -0.550 55.681 56.100 0.219 0.000 0.882 3 R CB 1.845 32.271 30.300 0.209 0.000 1.180 3 R HN 0.505 nan 8.270 nan 0.000 0.444 4 T N 3.526 118.151 114.554 0.117 0.000 2.913 4 T HA 0.245 4.596 4.350 0.001 0.000 0.297 4 T C -2.032 172.658 174.700 -0.016 0.000 1.029 4 T CA -1.414 60.702 62.100 0.027 0.000 1.104 4 T CB 0.684 69.584 68.868 0.053 0.000 0.964 4 T HN 0.325 nan 8.240 nan 0.000 0.532 5 P HA 0.240 nan 4.420 nan 0.000 0.275 5 P C -0.581 176.715 177.300 -0.007 0.000 1.227 5 P CA -0.543 62.525 63.100 -0.054 0.000 0.781 5 P CB 0.710 32.229 31.700 -0.301 0.000 0.906 6 K N 2.483 122.910 120.400 0.045 0.000 2.218 6 K HA 0.491 4.811 4.320 0.001 0.000 0.276 6 K C 0.011 176.627 176.600 0.027 0.000 1.022 6 K CA -0.363 55.948 56.287 0.040 0.000 0.946 6 K CB 0.493 33.028 32.500 0.058 0.000 1.000 6 K HN 0.439 nan 8.250 nan 0.000 0.468 7 I N 2.476 123.073 120.570 0.046 0.000 2.499 7 I HA 0.192 4.363 4.170 0.001 0.000 0.288 7 I C -0.711 175.488 176.117 0.137 0.000 1.048 7 I CA -0.686 60.654 61.300 0.067 0.000 1.062 7 I CB 1.964 39.981 38.000 0.029 0.000 1.238 7 I HN 0.425 nan 8.210 nan 0.000 0.426 8 Q N 4.899 124.840 119.800 0.235 0.000 2.337 8 Q HA 0.619 4.960 4.340 0.001 0.000 0.270 8 Q C -1.373 174.899 176.000 0.453 0.000 1.043 8 Q CA -0.753 55.243 55.803 0.321 0.000 0.794 8 Q CB 3.767 32.687 28.738 0.302 0.000 1.281 8 Q HN 0.472 nan 8.270 nan 0.000 0.446 9 V N 4.598 124.759 119.914 0.412 0.000 2.448 9 V HA 0.778 4.898 4.120 0.001 0.000 0.295 9 V C -1.834 174.565 176.094 0.508 0.000 1.025 9 V CA -0.224 62.274 62.300 0.331 0.000 0.859 9 V CB 0.924 32.875 31.823 0.214 0.000 0.988 9 V HN 0.772 nan 8.190 nan 0.000 0.431 10 Y N 2.443 122.861 120.300 0.196 0.000 2.741 10 Y HA 0.768 5.319 4.550 0.001 0.000 0.339 10 Y C -0.594 175.359 175.900 0.088 0.000 1.226 10 Y CA -0.718 57.556 58.100 0.288 0.000 1.072 10 Y CB 0.683 39.268 38.460 0.209 0.000 1.331 10 Y HN 0.663 nan 8.280 nan 0.000 0.453 11 S N 0.900 116.790 115.700 0.317 0.000 2.651 11 S HA 0.487 4.958 4.470 0.001 0.000 0.291 11 S C 0.713 175.419 174.600 0.177 0.000 1.141 11 S CA -0.492 57.797 58.200 0.148 0.000 1.027 11 S CB 2.318 65.738 63.200 0.366 0.000 1.043 11 S HN 1.036 nan 8.310 nan 0.000 0.530 12 R N 0.626 121.155 120.500 0.049 0.000 2.062 12 R HA -0.033 4.307 4.340 0.001 0.000 0.231 12 R C 0.166 176.350 176.300 -0.193 0.000 1.136 12 R CA 1.193 57.219 56.100 -0.123 0.000 0.948 12 R CB -0.225 29.880 30.300 -0.325 0.000 0.845 12 R HN 0.783 nan 8.270 nan 0.000 0.430 13 H N -0.380 118.794 119.070 0.175 0.000 2.651 13 H HA 0.345 4.901 4.556 0.001 0.000 0.353 13 H C -2.306 173.118 175.328 0.159 0.000 1.178 13 H CA -2.891 53.239 56.048 0.137 0.000 1.224 13 H CB 1.072 30.900 29.762 0.110 0.000 1.702 13 H HN 0.075 nan 8.280 nan 0.000 0.550 14 P HA -0.007 nan 4.420 nan 0.000 0.262 14 P C -0.602 176.820 177.300 0.203 0.000 1.182 14 P CA 0.075 63.298 63.100 0.204 0.000 0.761 14 P CB 0.276 32.062 31.700 0.144 0.000 0.795 15 A N 3.218 126.184 122.820 0.244 0.000 2.451 15 A HA 0.204 4.525 4.320 0.001 0.000 0.266 15 A C 0.297 177.962 177.584 0.135 0.000 1.119 15 A CA 0.147 52.329 52.037 0.242 0.000 0.786 15 A CB -0.481 18.787 19.000 0.447 0.000 1.061 15 A HN 0.592 nan 8.150 nan 0.000 0.503 16 E N 3.491 123.734 120.200 0.072 0.000 2.241 16 E HA 0.207 4.557 4.350 0.001 0.000 0.263 16 E C -0.923 175.682 176.600 0.009 0.000 0.882 16 E CA -0.867 55.557 56.400 0.039 0.000 0.769 16 E CB 0.709 30.422 29.700 0.022 0.000 1.185 16 E HN 0.717 nan 8.360 nan 0.000 0.415 17 N N 2.415 121.130 118.700 0.024 0.000 2.412 17 N HA 0.076 4.817 4.740 0.001 0.000 0.254 17 N C 0.902 176.404 175.510 -0.013 0.000 1.232 17 N CA 1.601 54.659 53.050 0.014 0.000 0.880 17 N CB 0.983 39.491 38.487 0.035 0.000 1.076 17 N HN 0.904 nan 8.380 nan 0.000 0.458 18 G N 0.690 109.469 108.800 -0.034 0.000 2.168 18 G HA2 -0.319 3.641 3.960 0.001 0.000 0.263 18 G HA3 -0.319 3.641 3.960 0.001 0.000 0.263 18 G C 0.181 175.044 174.900 -0.061 0.000 0.977 18 G CA 0.688 45.762 45.100 -0.043 0.000 0.659 18 G HN 0.670 nan 8.290 nan 0.000 0.533 19 K N 0.608 120.958 120.400 -0.083 0.000 2.221 19 K HA 0.603 4.923 4.320 0.001 0.000 0.258 19 K C 0.439 176.956 176.600 -0.139 0.000 0.944 19 K CA -0.214 56.023 56.287 -0.084 0.000 0.823 19 K CB 1.281 33.747 32.500 -0.056 0.000 1.113 19 K HN 0.103 nan 8.250 nan 0.000 0.431 20 S N 2.715 118.344 115.700 -0.118 0.000 2.560 20 S HA 0.115 4.585 4.470 0.001 0.000 0.284 20 S C -0.340 174.197 174.600 -0.105 0.000 1.327 20 S CA -0.118 57.991 58.200 -0.151 0.000 1.055 20 S CB 0.226 63.360 63.200 -0.111 0.000 0.868 20 S HN 0.778 nan 8.310 nan 0.000 0.506 21 N N 1.364 119.966 118.700 -0.162 0.000 3.439 21 N HA 0.502 5.243 4.740 0.001 0.000 0.313 21 N C -2.104 173.408 175.510 0.004 0.000 1.598 21 N CA -0.553 52.528 53.050 0.051 0.000 0.830 21 N CB 0.700 39.151 38.487 -0.060 0.000 1.849 21 N HN 0.504 nan 8.380 nan 0.000 0.598 22 F N 0.750 120.823 119.950 0.205 0.000 2.556 22 F HA 0.512 5.040 4.527 0.001 0.000 0.314 22 F C -0.273 175.465 175.800 -0.103 0.000 1.106 22 F CA -0.740 57.319 58.000 0.097 0.000 0.911 22 F CB 1.690 40.684 39.000 -0.010 0.000 1.190 22 F HN 0.222 nan 8.300 nan 0.000 0.448 23 L N 4.896 125.925 121.223 -0.324 0.000 2.272 23 L HA 0.552 4.893 4.340 0.001 0.000 0.289 23 L C -1.001 175.627 176.870 -0.403 0.000 1.032 23 L CA -0.173 54.141 54.840 -0.877 0.000 0.810 23 L CB 0.406 41.561 42.059 -1.507 0.000 1.205 23 L HN 0.451 nan 8.230 nan 0.000 0.422 24 N N 3.675 122.074 118.700 -0.503 0.000 2.314 24 N HA 0.438 5.178 4.740 0.001 0.000 0.304 24 N C -1.478 173.814 175.510 -0.364 0.000 1.073 24 N CA -0.330 52.458 53.050 -0.437 0.000 0.822 24 N CB 1.953 39.899 38.487 -0.901 0.000 1.280 24 N HN 0.619 nan 8.380 nan 0.000 0.489 25 c N 3.389 121.964 118.600 -0.040 0.000 2.344 25 c HA 0.449 5.019 4.570 0.001 0.000 0.326 25 c C -1.082 173.198 174.090 0.317 0.000 1.201 25 c CA -0.741 55.653 56.329 0.110 0.000 1.410 25 c CB -1.149 41.401 42.510 0.066 0.000 2.070 25 c HN 0.679 nan 8.230 nan 0.000 0.445 26 Y N 6.623 127.093 120.300 0.283 0.000 2.331 26 Y HA 0.604 5.155 4.550 0.001 0.000 0.338 26 Y C -0.166 175.898 175.900 0.273 0.000 0.976 26 Y CA -0.628 57.671 58.100 0.332 0.000 1.137 26 Y CB 1.325 40.031 38.460 0.411 0.000 1.172 26 Y HN 0.665 nan 8.280 nan 0.000 0.478 27 V N 3.629 123.519 119.914 -0.040 0.000 2.459 27 V HA 0.937 5.058 4.120 0.001 0.000 0.295 27 V C -0.529 175.553 176.094 -0.021 0.000 1.029 27 V CA -0.277 61.992 62.300 -0.052 0.000 0.874 27 V CB 0.841 32.614 31.823 -0.084 0.000 0.985 27 V HN 0.856 nan 8.190 nan 0.000 0.438 28 S N 1.802 117.530 115.700 0.047 0.000 2.638 28 S HA 0.857 5.328 4.470 0.001 0.000 0.274 28 S C 0.597 175.328 174.600 0.220 0.000 1.157 28 S CA 0.003 58.258 58.200 0.092 0.000 0.826 28 S CB 1.255 64.325 63.200 -0.217 0.000 1.139 28 S HN 2.652 nan 8.310 nan 0.000 0.474 29 G N 0.287 109.159 108.800 0.120 0.000 2.153 29 G HA2 -0.171 3.789 3.960 0.001 0.000 0.252 29 G HA3 -0.171 3.789 3.960 0.001 0.000 0.252 29 G C -0.259 174.731 174.900 0.150 0.000 0.994 29 G CA 0.615 45.777 45.100 0.104 0.000 0.698 29 G HN 1.696 nan 8.290 nan 0.000 0.521 30 F N -1.169 118.843 119.950 0.103 0.000 2.523 30 F HA 0.921 5.449 4.527 0.001 0.000 0.329 30 F C -0.177 175.818 175.800 0.324 0.000 1.061 30 F CA -1.967 56.078 58.000 0.075 0.000 0.967 30 F CB 1.515 40.393 39.000 -0.205 0.000 1.218 30 F HN 0.258 nan 8.300 nan 0.000 0.480 31 H N 1.235 120.563 119.070 0.429 0.000 3.086 31 H HA 0.444 5.001 4.556 0.001 0.000 0.353 31 H C -3.121 172.487 175.328 0.467 0.000 1.134 31 H CA -1.699 54.614 56.048 0.442 0.000 1.248 31 H CB 2.755 32.669 29.762 0.253 0.000 1.878 31 H HN 0.500 nan 8.280 nan 0.000 0.527 32 P HA 0.033 nan 4.420 nan 0.000 0.275 32 P C 0.402 177.689 177.300 -0.022 0.000 1.270 32 P CA 0.032 62.723 63.100 -0.682 0.000 0.791 32 P CB 0.848 32.261 31.700 -0.479 0.000 1.089 33 S N -2.161 113.372 115.700 -0.279 0.000 2.489 33 S HA -0.037 4.434 4.470 0.001 0.000 0.228 33 S C 0.439 175.046 174.600 0.012 0.000 0.995 33 S CA 0.075 58.066 58.200 -0.348 0.000 0.934 33 S CB -0.843 61.657 63.200 -1.168 0.000 0.771 33 S HN 0.389 nan 8.310 nan 0.000 0.522 34 D N 1.751 122.122 120.400 -0.049 0.000 2.450 34 D HA 0.353 4.993 4.640 0.001 0.000 0.247 34 D C -0.359 175.942 176.300 0.002 0.000 1.162 34 D CA 0.491 54.460 54.000 -0.052 0.000 0.879 34 D CB 0.907 41.638 40.800 -0.114 0.000 1.163 34 D HN 0.380 nan 8.370 nan 0.000 0.472 35 I N 0.617 121.169 120.570 -0.031 0.000 2.842 35 I HA 0.091 4.262 4.170 0.001 0.000 0.297 35 I C -1.630 174.414 176.117 -0.120 0.000 1.380 35 I CA -0.654 60.592 61.300 -0.090 0.000 1.018 35 I CB 2.408 40.227 38.000 -0.301 0.000 1.311 35 I HN 0.057 nan 8.210 nan 0.000 0.439 36 E N 5.966 126.072 120.200 -0.156 0.000 2.199 36 E HA 0.560 4.910 4.350 0.001 0.000 0.265 36 E C -1.436 174.992 176.600 -0.286 0.000 0.882 36 E CA -0.559 55.735 56.400 -0.177 0.000 0.759 36 E CB 2.696 32.325 29.700 -0.119 0.000 1.148 36 E HN 0.298 nan 8.360 nan 0.000 0.412 37 V N 3.115 122.753 119.914 -0.461 0.000 2.577 37 V HA 0.363 4.483 4.120 0.001 0.000 0.303 37 V C -0.609 175.196 176.094 -0.482 0.000 1.042 37 V CA -0.888 61.031 62.300 -0.636 0.000 0.872 37 V CB 2.178 33.219 31.823 -1.302 0.000 0.998 37 V HN 0.507 nan 8.190 nan 0.000 0.423 38 D N 4.075 124.310 120.400 -0.275 0.000 2.350 38 D HA 0.606 5.247 4.640 0.001 0.000 0.245 38 D C -0.660 175.575 176.300 -0.109 0.000 1.036 38 D CA -0.329 53.582 54.000 -0.148 0.000 0.848 38 D CB 2.933 43.680 40.800 -0.088 0.000 1.307 38 D HN 0.291 nan 8.370 nan 0.000 0.469 39 L N 1.543 122.734 121.223 -0.054 0.000 2.309 39 L HA 0.500 4.840 4.340 0.001 0.000 0.282 39 L C -0.241 176.631 176.870 0.004 0.000 1.036 39 L CA -0.718 54.107 54.840 -0.025 0.000 0.806 39 L CB 1.079 43.122 42.059 -0.027 0.000 1.220 39 L HN 0.114 nan 8.230 nan 0.000 0.429 40 L N 3.335 124.575 121.223 0.028 0.000 2.362 40 L HA 0.568 4.908 4.340 0.001 0.000 0.271 40 L C -0.429 176.459 176.870 0.030 0.000 1.002 40 L CA -0.706 54.146 54.840 0.020 0.000 0.818 40 L CB 2.199 44.260 42.059 0.004 0.000 1.298 40 L HN 0.517 nan 8.230 nan 0.000 0.420 41 K N 2.960 123.332 120.400 -0.048 0.000 2.450 41 K HA 0.289 4.610 4.320 0.001 0.000 0.257 41 K C -0.434 176.053 176.600 -0.190 0.000 0.953 41 K CA -0.494 55.647 56.287 -0.243 0.000 0.844 41 K CB 0.769 33.185 32.500 -0.140 0.000 1.103 41 K HN 0.649 nan 8.250 nan 0.000 0.429 42 N N 3.253 121.815 118.700 -0.230 0.000 2.716 42 N HA -0.228 4.512 4.740 0.001 0.000 0.250 42 N C 0.548 176.017 175.510 -0.068 0.000 1.033 42 N CA 1.539 54.517 53.050 -0.121 0.000 0.727 42 N CB -1.206 37.218 38.487 -0.105 0.000 0.950 42 N HN 1.121 nan 8.380 nan 0.000 0.541 43 G N -1.618 107.150 108.800 -0.054 0.000 2.205 43 G HA2 -0.315 3.646 3.960 0.001 0.000 0.261 43 G HA3 -0.315 3.646 3.960 0.001 0.000 0.261 43 G C -0.220 174.665 174.900 -0.026 0.000 0.980 43 G CA 0.639 45.721 45.100 -0.030 0.000 0.632 43 G HN 0.440 nan 8.290 nan 0.000 0.533 44 E N 0.200 120.382 120.200 -0.031 0.000 2.191 44 E HA 0.434 4.784 4.350 0.001 0.000 0.274 44 E C 0.432 177.024 176.600 -0.014 0.000 0.948 44 E CA -0.970 55.417 56.400 -0.021 0.000 0.802 44 E CB 1.373 31.061 29.700 -0.020 0.000 1.137 44 E HN 0.423 nan 8.360 nan 0.000 0.397 45 R N 2.751 123.245 120.500 -0.011 0.000 2.522 45 R HA 0.110 4.451 4.340 0.001 0.000 0.284 45 R C 0.016 176.319 176.300 0.004 0.000 1.032 45 R CA -0.091 56.005 56.100 -0.006 0.000 1.049 45 R CB 0.158 30.453 30.300 -0.010 0.000 0.956 45 R HN 0.476 nan 8.270 nan 0.000 0.422 46 I N 4.408 124.986 120.570 0.014 0.000 2.496 46 I HA 0.022 4.193 4.170 0.001 0.000 0.285 46 I C 0.635 176.761 176.117 0.016 0.000 1.080 46 I CA 0.224 61.538 61.300 0.023 0.000 1.404 46 I CB 1.023 39.046 38.000 0.038 0.000 1.403 46 I HN 0.553 nan 8.210 nan 0.000 0.539 47 E N 5.908 126.116 120.200 0.014 0.000 2.349 47 E HA 0.201 4.552 4.350 0.001 0.000 0.262 47 E C -0.143 176.461 176.600 0.007 0.000 1.088 47 E CA -0.645 55.761 56.400 0.011 0.000 0.899 47 E CB 0.578 30.283 29.700 0.008 0.000 1.044 47 E HN 0.391 nan 8.360 nan 0.000 0.420 48 K N -0.884 119.519 120.400 0.005 0.000 3.160 48 K HA -0.162 4.158 4.320 0.001 0.000 0.280 48 K C -0.569 176.013 176.600 -0.030 0.000 1.154 48 K CA -0.022 56.260 56.287 -0.008 0.000 0.822 48 K CB -1.842 30.652 32.500 -0.010 0.000 1.239 48 K HN 0.219 nan 8.250 nan 0.000 0.489 49 V N 1.631 121.538 119.914 -0.012 0.000 2.655 49 V HA -0.016 4.105 4.120 0.001 0.000 0.300 49 V C 1.068 177.096 176.094 -0.109 0.000 1.044 49 V CA 0.479 62.755 62.300 -0.041 0.000 1.095 49 V CB 1.007 32.863 31.823 0.054 0.000 0.952 49 V HN 0.169 nan 8.190 nan 0.000 0.485 50 E N 2.910 122.885 120.200 -0.375 0.000 2.232 50 E HA 0.667 5.018 4.350 0.001 0.000 0.265 50 E C -1.015 175.201 176.600 -0.640 0.000 1.001 50 E CA -0.647 55.411 56.400 -0.570 0.000 0.870 50 E CB 1.693 30.934 29.700 -0.765 0.000 1.175 50 E HN 0.980 nan 8.360 nan 0.000 0.407 51 H N -2.610 116.159 119.070 -0.502 0.000 3.037 51 H HA 0.400 4.957 4.556 0.002 0.000 0.355 51 H C -0.906 174.366 175.328 -0.093 0.000 1.263 51 H CA -1.090 54.683 56.048 -0.458 0.000 1.129 51 H CB 0.672 29.758 29.762 -1.128 0.000 1.861 51 H HN 0.416 nan 8.280 nan 0.000 0.546 52 S N 0.494 116.310 115.700 0.194 0.000 2.608 52 S HA 0.147 4.618 4.470 0.001 0.000 0.261 52 S C -0.280 174.431 174.600 0.185 0.000 1.314 52 S CA -0.735 57.573 58.200 0.179 0.000 0.992 52 S CB 0.493 63.825 63.200 0.221 0.000 0.935 52 S HN 0.655 nan 8.310 nan 0.000 0.564 53 D N 0.793 121.260 120.400 0.111 0.000 2.345 53 D HA 0.220 4.861 4.640 0.001 0.000 0.247 53 D C 0.099 176.452 176.300 0.087 0.000 1.108 53 D CA -0.380 53.679 54.000 0.098 0.000 0.894 53 D CB 0.657 41.489 40.800 0.055 0.000 1.203 53 D HN 0.476 nan 8.370 nan 0.000 0.430 54 L N 2.079 123.356 121.223 0.091 0.000 2.578 54 L HA 0.046 4.387 4.340 0.001 0.000 0.279 54 L C 0.247 177.141 176.870 0.039 0.000 1.227 54 L CA 1.103 55.989 54.840 0.076 0.000 0.900 54 L CB 0.155 42.261 42.059 0.077 0.000 1.144 54 L HN 0.290 nan 8.230 nan 0.000 0.496 55 S N 3.545 119.171 115.700 -0.123 0.000 2.776 55 S HA 0.893 5.364 4.470 0.001 0.000 0.292 55 S C -1.202 173.165 174.600 -0.388 0.000 1.187 55 S CA -0.340 57.669 58.200 -0.318 0.000 0.834 55 S CB 0.914 63.827 63.200 -0.477 0.000 1.199 55 S HN 0.577 nan 8.310 nan 0.000 0.514 56 F N -0.858 118.866 119.950 -0.377 0.000 2.686 56 F HA 0.823 5.351 4.527 0.001 0.000 0.311 56 F C -0.367 175.459 175.800 0.043 0.000 1.128 56 F CA -0.922 56.927 58.000 -0.253 0.000 0.946 56 F CB 0.835 39.575 39.000 -0.434 0.000 1.336 56 F HN 0.392 nan 8.300 nan 0.000 0.457 57 S N 0.416 116.290 115.700 0.290 0.000 2.713 57 S HA 0.285 4.756 4.470 0.001 0.000 0.277 57 S C 1.018 175.608 174.600 -0.017 0.000 1.168 57 S CA -0.657 57.630 58.200 0.145 0.000 0.994 57 S CB 1.441 64.714 63.200 0.123 0.000 1.054 57 S HN 0.825 nan 8.310 nan 0.000 0.555 58 K N 0.962 121.296 120.400 -0.110 0.000 2.160 58 K HA -0.188 4.133 4.320 0.001 0.000 0.206 58 K C 0.804 177.168 176.600 -0.393 0.000 1.047 58 K CA 1.899 58.038 56.287 -0.248 0.000 0.930 58 K CB -0.262 32.141 32.500 -0.162 0.000 0.720 58 K HN 0.679 nan 8.250 nan 0.000 0.450 59 D N -1.892 118.367 120.400 -0.235 0.000 2.319 59 D HA -0.106 4.535 4.640 0.001 0.000 0.230 59 D C -0.203 176.044 176.300 -0.088 0.000 1.094 59 D CA 0.026 53.919 54.000 -0.178 0.000 0.856 59 D CB -0.561 40.214 40.800 -0.043 0.000 0.915 59 D HN 0.494 nan 8.370 nan 0.000 0.517 60 W N -0.020 121.222 121.300 -0.096 0.000 1.628 60 W HA -0.298 4.362 4.660 0.001 0.000 0.245 60 W C 0.487 176.709 176.519 -0.496 0.000 0.995 60 W CA 0.528 57.672 57.345 -0.336 0.000 0.424 60 W CB -2.368 26.847 29.460 -0.408 0.000 2.004 60 W HN 0.205 nan 8.180 nan 0.000 1.271 61 S N 0.842 116.477 115.700 -0.109 0.000 2.576 61 S HA 0.527 4.997 4.470 0.001 0.000 0.276 61 S C -0.178 174.252 174.600 -0.285 0.000 1.339 61 S CA -0.534 57.561 58.200 -0.176 0.000 1.039 61 S CB 0.773 63.959 63.200 -0.024 0.000 0.902 61 S HN 0.063 nan 8.310 nan 0.000 0.516 62 F N 1.763 121.520 119.950 -0.322 0.000 2.370 62 F HA 0.558 5.086 4.527 0.001 0.000 0.324 62 F C 0.268 175.733 175.800 -0.560 0.000 1.116 62 F CA -0.545 57.139 58.000 -0.527 0.000 1.123 62 F CB 0.800 39.258 39.000 -0.902 0.000 1.238 62 F HN 0.760 nan 8.300 nan 0.000 0.536 63 Y N -0.387 119.911 120.300 -0.004 0.000 2.562 63 Y HA 0.846 5.396 4.550 0.001 0.000 0.345 63 Y C -2.017 174.057 175.900 0.289 0.000 1.045 63 Y CA -1.916 56.252 58.100 0.114 0.000 1.028 63 Y CB 1.164 39.675 38.460 0.084 0.000 1.297 63 Y HN 0.464 nan 8.280 nan 0.000 0.463 64 L N 3.317 124.851 121.223 0.518 0.000 2.466 64 L HA 0.525 4.865 4.340 0.001 0.000 0.258 64 L C -1.724 175.471 176.870 0.542 0.000 0.973 64 L CA -1.070 54.052 54.840 0.470 0.000 0.826 64 L CB 2.644 44.965 42.059 0.437 0.000 1.372 64 L HN 0.740 nan 8.230 nan 0.000 0.409 65 L N 2.035 123.557 121.223 0.498 0.000 2.305 65 L HA 0.555 4.895 4.340 0.001 0.000 0.284 65 L C -1.401 175.705 176.870 0.393 0.000 1.013 65 L CA 0.041 55.181 54.840 0.499 0.000 0.819 65 L CB 0.971 43.267 42.059 0.395 0.000 1.227 65 L HN 0.262 nan 8.230 nan 0.000 0.417 66 Y N 5.364 125.843 120.300 0.299 0.000 2.360 66 Y HA 0.644 5.195 4.550 0.002 0.000 0.337 66 Y C -0.666 175.357 175.900 0.205 0.000 1.039 66 Y CA -0.233 57.989 58.100 0.204 0.000 1.109 66 Y CB 1.531 40.036 38.460 0.076 0.000 1.201 66 Y HN 0.582 nan 8.280 nan 0.000 0.458 67 Y N -0.864 119.517 120.300 0.136 0.000 2.592 67 Y HA 0.749 5.300 4.550 0.000 0.000 0.334 67 Y C -0.996 174.966 175.900 0.105 0.000 1.136 67 Y CA -1.257 56.884 58.100 0.068 0.000 1.042 67 Y CB 1.715 40.201 38.460 0.042 0.000 1.325 67 Y HN 0.539 nan 8.280 nan 0.000 0.457 68 T N 0.860 115.529 114.554 0.190 0.000 2.889 68 T HA 0.267 4.618 4.350 0.001 0.000 0.315 68 T C -1.651 173.050 174.700 0.002 0.000 1.291 68 T CA -0.689 61.465 62.100 0.090 0.000 1.028 68 T CB 1.778 70.628 68.868 -0.031 0.000 1.235 68 T HN 0.924 nan 8.240 nan 0.000 0.491 69 E N 1.908 121.975 120.200 -0.221 0.000 2.392 69 E HA 0.498 4.849 4.350 0.001 0.000 0.264 69 E C -0.919 175.582 176.600 -0.165 0.000 1.024 69 E CA -0.320 55.746 56.400 -0.557 0.000 0.903 69 E CB 0.355 29.716 29.700 -0.565 0.000 0.963 69 E HN 0.426 nan 8.360 nan 0.000 0.432 70 F N 0.176 119.868 119.950 -0.431 0.000 2.668 70 F HA 0.452 4.979 4.527 0.001 0.000 0.309 70 F C -1.486 174.147 175.800 -0.278 0.000 1.117 70 F CA -1.244 56.552 58.000 -0.340 0.000 0.951 70 F CB 1.376 40.050 39.000 -0.544 0.000 1.323 70 F HN 0.120 nan 8.300 nan 0.000 0.451 71 T N 4.361 118.690 114.554 -0.375 0.000 2.912 71 T HA 0.456 4.807 4.350 0.001 0.000 0.326 71 T C -2.792 171.653 174.700 -0.425 0.000 1.080 71 T CA -1.118 60.727 62.100 -0.425 0.000 1.000 71 T CB 1.023 69.785 68.868 -0.177 0.000 1.008 71 T HN 0.426 nan 8.240 nan 0.000 0.473 72 P HA 0.263 nan 4.420 nan 0.000 0.269 72 P C -0.064 177.244 177.300 0.012 0.000 1.209 72 P CA -0.119 62.834 63.100 -0.246 0.000 0.776 72 P CB 0.630 32.214 31.700 -0.192 0.000 0.876 73 T N -2.560 112.095 114.554 0.168 0.000 2.804 73 T HA 0.306 4.657 4.350 0.001 0.000 0.290 73 T C 0.962 175.753 174.700 0.152 0.000 1.099 73 T CA -0.488 61.687 62.100 0.124 0.000 1.011 73 T CB 1.593 70.522 68.868 0.102 0.000 1.291 73 T HN 0.227 nan 8.240 nan 0.000 0.523 74 E N 0.662 120.920 120.200 0.096 0.000 2.106 74 E HA -0.089 4.261 4.350 0.001 0.000 0.192 74 E C 1.873 178.527 176.600 0.091 0.000 0.984 74 E CA 1.837 58.288 56.400 0.084 0.000 0.806 74 E CB -0.127 29.603 29.700 0.051 0.000 0.750 74 E HN 0.750 nan 8.360 nan 0.000 0.458 75 K N -0.709 119.741 120.400 0.084 0.000 2.334 75 K HA 0.099 4.419 4.320 0.001 0.000 0.195 75 K C -0.086 176.555 176.600 0.067 0.000 1.045 75 K CA 0.216 56.541 56.287 0.063 0.000 1.004 75 K CB 0.233 32.757 32.500 0.039 0.000 0.837 75 K HN -0.099 nan 8.250 nan 0.000 0.510 76 D N 2.771 123.230 120.400 0.099 0.000 2.351 76 D HA 0.091 4.732 4.640 0.001 0.000 0.251 76 D C -0.417 175.914 176.300 0.050 0.000 1.137 76 D CA 0.339 54.356 54.000 0.027 0.000 0.879 76 D CB 1.049 41.879 40.800 0.050 0.000 1.181 76 D HN 0.172 nan 8.370 nan 0.000 0.448 77 E N 1.913 122.050 120.200 -0.105 0.000 2.191 77 E HA 0.308 4.658 4.350 0.001 0.000 0.278 77 E C -0.682 175.793 176.600 -0.209 0.000 0.972 77 E CA -0.538 55.859 56.400 -0.004 0.000 0.804 77 E CB 1.467 31.172 29.700 0.007 0.000 1.110 77 E HN 0.359 nan 8.360 nan 0.000 0.394 78 Y N -0.002 120.455 120.300 0.262 0.000 2.562 78 Y HA 0.674 5.225 4.550 0.001 0.000 0.343 78 Y C 0.188 176.190 175.900 0.171 0.000 1.025 78 Y CA -0.740 57.460 58.100 0.168 0.000 1.082 78 Y CB 2.287 40.789 38.460 0.070 0.000 1.264 78 Y HN 0.611 nan 8.280 nan 0.000 0.478 79 A N 0.284 123.241 122.820 0.229 0.000 2.599 79 A HA 0.669 4.990 4.320 0.001 0.000 0.290 79 A C -1.946 175.684 177.584 0.077 0.000 1.101 79 A CA -0.747 51.381 52.037 0.151 0.000 0.674 79 A CB 1.076 20.134 19.000 0.097 0.000 1.277 79 A HN 0.841 nan 8.150 nan 0.000 0.419 80 c N 0.457 119.088 118.600 0.052 0.000 2.455 80 c HA 0.876 5.446 4.570 0.001 0.000 0.320 80 c C -0.107 173.969 174.090 -0.022 0.000 1.226 80 c CA -0.446 55.881 56.329 -0.004 0.000 1.569 80 c CB 0.772 43.284 42.510 0.003 0.000 2.200 80 c HN 0.929 nan 8.230 nan 0.000 0.491 81 R N 4.464 124.926 120.500 -0.063 0.000 2.439 81 R HA 0.777 5.117 4.340 0.001 0.000 0.310 81 R C -1.788 174.441 176.300 -0.117 0.000 0.955 81 R CA -0.318 55.740 56.100 -0.069 0.000 0.853 81 R CB 1.403 31.669 30.300 -0.057 0.000 1.171 81 R HN 0.656 nan 8.270 nan 0.000 0.449 82 V N 4.497 124.348 119.914 -0.106 0.000 2.604 82 V HA 0.476 4.597 4.120 0.001 0.000 0.305 82 V C -0.661 175.372 176.094 -0.101 0.000 1.043 82 V CA -0.998 61.216 62.300 -0.143 0.000 0.888 82 V CB 2.069 33.801 31.823 -0.152 0.000 0.995 82 V HN 0.794 nan 8.190 nan 0.000 0.429 83 N N 2.588 121.224 118.700 -0.107 0.000 2.269 83 N HA 0.575 5.315 4.740 0.001 0.000 0.304 83 N C -1.223 174.273 175.510 -0.023 0.000 1.072 83 N CA -0.494 52.521 53.050 -0.059 0.000 0.802 83 N CB 2.329 40.774 38.487 -0.070 0.000 1.348 83 N HN 0.895 nan 8.380 nan 0.000 0.484 84 H N 0.210 119.209 119.070 -0.120 0.000 3.042 84 H HA 0.110 4.667 4.556 0.001 0.000 0.346 84 H C -0.011 175.277 175.328 -0.065 0.000 1.294 84 H CA -0.453 55.526 56.048 -0.115 0.000 1.141 84 H CB 2.139 31.815 29.762 -0.143 0.000 1.872 84 H HN 0.233 nan 8.280 nan 0.000 0.541 85 V N 2.762 122.343 119.914 -0.554 0.000 2.594 85 V HA -0.209 3.912 4.120 0.001 0.000 0.253 85 V C 2.161 178.204 176.094 -0.086 0.000 1.069 85 V CA 3.013 65.147 62.300 -0.277 0.000 1.082 85 V CB -0.638 30.994 31.823 -0.320 0.000 0.680 85 V HN 0.905 nan 8.190 nan 0.000 0.469 86 T N -1.917 112.687 114.554 0.083 0.000 3.072 86 T HA 0.084 4.434 4.350 0.001 0.000 0.266 86 T C 0.607 175.367 174.700 0.101 0.000 1.127 86 T CA 0.417 62.613 62.100 0.160 0.000 1.107 86 T CB -0.430 68.610 68.868 0.287 0.000 0.910 86 T HN 0.375 nan 8.240 nan 0.000 0.513 87 L N 2.323 123.594 121.223 0.081 0.000 2.296 87 L HA 0.393 4.733 4.340 0.001 0.000 0.286 87 L C 1.479 178.357 176.870 0.013 0.000 1.023 87 L CA -0.702 54.163 54.840 0.042 0.000 0.812 87 L CB 1.794 43.874 42.059 0.035 0.000 1.223 87 L HN 0.169 nan 8.230 nan 0.000 0.421 88 S N 1.532 117.237 115.700 0.009 0.000 2.428 88 S HA -0.070 4.400 4.470 0.001 0.000 0.230 88 S C 0.439 175.036 174.600 -0.006 0.000 1.014 88 S CA 0.161 58.361 58.200 -0.000 0.000 0.957 88 S CB -0.141 63.060 63.200 0.002 0.000 0.784 88 S HN 0.745 nan 8.310 nan 0.000 0.499 89 Q N 0.053 119.850 119.800 -0.005 0.000 2.456 89 Q HA 0.672 5.012 4.340 0.001 0.000 0.283 89 Q C -3.486 172.506 176.000 -0.013 0.000 1.084 89 Q CA -2.693 53.104 55.803 -0.010 0.000 0.801 89 Q CB 1.035 29.769 28.738 -0.007 0.000 1.434 89 Q HN -0.071 nan 8.270 nan 0.000 0.419 90 P HA 0.014 nan 4.420 nan 0.000 0.266 90 P C -1.343 175.945 177.300 -0.021 0.000 1.195 90 P CA -0.054 63.030 63.100 -0.028 0.000 0.768 90 P CB 0.475 32.154 31.700 -0.034 0.000 0.838 91 K N 3.495 123.880 120.400 -0.025 0.000 2.213 91 K HA 0.417 4.738 4.320 0.001 0.000 0.270 91 K C -0.749 175.841 176.600 -0.017 0.000 1.002 91 K CA -0.439 55.838 56.287 -0.017 0.000 0.868 91 K CB 0.269 32.759 32.500 -0.017 0.000 1.093 91 K HN 0.400 nan 8.250 nan 0.000 0.454 92 I N 5.028 125.596 120.570 -0.003 0.000 2.339 92 I HA 0.214 4.384 4.170 0.001 0.000 0.290 92 I C -0.728 175.403 176.117 0.024 0.000 0.994 92 I CA -1.134 60.170 61.300 0.006 0.000 1.191 92 I CB 1.814 39.819 38.000 0.008 0.000 1.343 92 I HN 0.288 nan 8.210 nan 0.000 0.458 93 V N 7.007 126.944 119.914 0.039 0.000 2.384 93 V HA 0.295 4.416 4.120 0.001 0.000 0.287 93 V C 0.145 176.299 176.094 0.099 0.000 1.020 93 V CA -0.933 61.407 62.300 0.066 0.000 0.850 93 V CB 1.453 33.321 31.823 0.075 0.000 0.987 93 V HN 0.639 nan 8.190 nan 0.000 0.436 94 K N 3.280 123.742 120.400 0.103 0.000 2.218 94 K HA 0.190 4.510 4.320 0.001 0.000 0.276 94 K C -0.495 176.234 176.600 0.215 0.000 1.022 94 K CA -0.468 55.905 56.287 0.144 0.000 0.946 94 K CB 1.131 33.690 32.500 0.098 0.000 1.000 94 K HN 0.675 nan 8.250 nan 0.000 0.468 95 W N 4.023 125.381 121.300 0.097 0.000 2.303 95 W HA 0.011 4.672 4.660 0.002 0.000 0.318 95 W C -0.434 176.159 176.519 0.124 0.000 1.362 95 W CA 0.146 57.560 57.345 0.115 0.000 1.234 95 W CB 0.347 29.887 29.460 0.133 0.000 1.248 95 W HN 0.438 nan 8.180 nan 0.000 0.546 96 D N 5.759 125.872 120.400 -0.478 0.000 2.549 96 D HA 0.151 4.791 4.640 0.001 0.000 0.251 96 D C 1.233 177.055 176.300 -0.797 0.000 1.153 96 D CA -0.609 53.066 54.000 -0.541 0.000 0.861 96 D CB 1.228 41.906 40.800 -0.204 0.000 1.207 96 D HN 0.662 nan 8.370 nan 0.000 0.543 97 R N 2.179 122.086 120.500 -0.987 0.000 2.293 97 R HA -0.030 4.311 4.340 0.001 0.000 0.219 97 R C -0.257 175.932 176.300 -0.185 0.000 1.091 97 R CA 0.822 56.552 56.100 -0.616 0.000 1.004 97 R CB 0.094 30.115 30.300 -0.466 0.000 0.865 97 R HN 0.131 nan 8.270 nan 0.000 0.469 98 D N 0.229 120.527 120.400 -0.171 0.000 2.328 98 D HA 0.197 4.837 4.640 0.001 0.000 0.221 98 D C 0.309 176.591 176.300 -0.030 0.000 1.072 98 D CA 0.498 54.456 54.000 -0.068 0.000 0.850 98 D CB 0.319 41.079 40.800 -0.066 0.000 0.922 98 D HN 0.299 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.589 119.600 -0.018 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.320 55.300 0.034 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411