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 1im3_1_N 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 0.000 176.278 176.300 -0.036 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 1 I N 3.860 124.384 120.570 -0.076 0.000 2.321 1 I HA 0.496 4.667 4.170 0.001 0.000 0.291 1 I C -0.144 175.960 176.117 -0.021 0.000 0.998 1 I CA 0.214 61.478 61.300 -0.060 0.000 1.227 1 I CB 1.767 39.707 38.000 -0.100 0.000 1.368 1 I HN 0.626 nan 8.210 nan 0.000 0.466 2 Q N 6.393 126.229 119.800 0.059 0.000 2.301 2 Q HA 0.743 5.083 4.340 0.001 0.000 0.267 2 Q C -0.816 175.288 176.000 0.174 0.000 1.035 2 Q CA -1.019 54.882 55.803 0.162 0.000 0.856 2 Q CB 2.653 31.487 28.738 0.159 0.000 1.337 2 Q HN 0.462 nan 8.270 nan 0.000 0.450 3 R N 0.399 121.060 120.500 0.269 0.000 2.604 3 R HA 0.366 4.707 4.340 0.001 0.000 0.281 3 R C -0.902 175.531 176.300 0.223 0.000 1.020 3 R CA -0.595 55.629 56.100 0.208 0.000 0.899 3 R CB 2.239 32.643 30.300 0.174 0.000 1.205 3 R HN 0.453 nan 8.270 nan 0.000 0.450 4 T N 2.957 117.599 114.554 0.147 0.000 2.910 4 T HA 0.320 4.671 4.350 0.001 0.000 0.293 4 T C -2.276 172.442 174.700 0.030 0.000 1.015 4 T CA -1.726 60.422 62.100 0.081 0.000 1.094 4 T CB 0.750 69.671 68.868 0.087 0.000 0.968 4 T HN 0.240 nan 8.240 nan 0.000 0.521 5 P HA 0.279 nan 4.420 nan 0.000 0.271 5 P C -0.775 176.532 177.300 0.012 0.000 1.216 5 P CA -0.262 62.821 63.100 -0.028 0.000 0.776 5 P CB 0.412 31.948 31.700 -0.274 0.000 0.881 6 K N 2.423 122.856 120.400 0.056 0.000 2.118 6 K HA 0.595 4.916 4.320 0.001 0.000 0.267 6 K C -0.175 176.446 176.600 0.036 0.000 0.991 6 K CA -0.547 55.770 56.287 0.048 0.000 0.916 6 K CB 0.824 33.361 32.500 0.062 0.000 1.041 6 K HN 0.425 nan 8.250 nan 0.000 0.455 7 I N 2.090 122.695 120.570 0.059 0.000 2.569 7 I HA 0.213 4.383 4.170 0.001 0.000 0.290 7 I C -0.849 175.360 176.117 0.154 0.000 1.088 7 I CA -0.696 60.654 61.300 0.084 0.000 1.047 7 I CB 2.120 40.148 38.000 0.047 0.000 1.237 7 I HN 0.416 nan 8.210 nan 0.000 0.421 8 Q N 5.082 125.035 119.800 0.255 0.000 2.323 8 Q HA 0.623 4.964 4.340 0.001 0.000 0.271 8 Q C -1.453 174.832 176.000 0.475 0.000 1.048 8 Q CA -0.805 55.201 55.803 0.338 0.000 0.792 8 Q CB 3.652 32.581 28.738 0.318 0.000 1.280 8 Q HN 0.397 nan 8.270 nan 0.000 0.441 9 V N 3.765 123.941 119.914 0.437 0.000 2.448 9 V HA 0.642 4.762 4.120 0.001 0.000 0.295 9 V C -1.001 175.419 176.094 0.543 0.000 1.025 9 V CA -0.633 61.876 62.300 0.349 0.000 0.859 9 V CB 0.421 32.404 31.823 0.267 0.000 0.988 9 V HN 0.764 nan 8.190 nan 0.000 0.431 10 Y N 1.518 121.880 120.300 0.103 0.000 2.818 10 Y HA 0.766 5.317 4.550 0.002 0.000 0.341 10 Y C -0.381 175.457 175.900 -0.104 0.000 1.283 10 Y CA -1.302 56.898 58.100 0.167 0.000 1.075 10 Y CB 0.886 39.452 38.460 0.176 0.000 1.370 10 Y HN 0.558 nan 8.280 nan 0.000 0.448 11 S N 0.482 116.255 115.700 0.123 0.000 2.593 11 S HA 0.478 4.949 4.470 0.001 0.000 0.297 11 S C 0.684 175.341 174.600 0.095 0.000 1.112 11 S CA -0.529 57.661 58.200 -0.017 0.000 1.043 11 S CB 2.299 65.615 63.200 0.192 0.000 1.054 11 S HN 1.029 nan 8.310 nan 0.000 0.516 12 R N 0.612 121.110 120.500 -0.003 0.000 2.073 12 R HA -0.050 4.291 4.340 0.001 0.000 0.234 12 R C 0.106 176.249 176.300 -0.261 0.000 1.134 12 R CA 1.248 57.245 56.100 -0.172 0.000 0.952 12 R CB -0.171 29.929 30.300 -0.333 0.000 0.850 12 R HN 0.778 nan 8.270 nan 0.000 0.433 13 H N -0.645 118.522 119.070 0.162 0.000 2.710 13 H HA 0.349 4.905 4.556 0.001 0.000 0.361 13 H C -2.341 173.084 175.328 0.162 0.000 1.175 13 H CA -2.802 53.327 56.048 0.135 0.000 1.206 13 H CB 1.249 31.078 29.762 0.113 0.000 1.750 13 H HN 0.014 nan 8.280 nan 0.000 0.553 14 P HA -0.002 nan 4.420 nan 0.000 0.262 14 P C -0.571 176.863 177.300 0.224 0.000 1.182 14 P CA 0.113 63.343 63.100 0.217 0.000 0.761 14 P CB 0.294 32.085 31.700 0.151 0.000 0.795 15 A N 3.906 126.893 122.820 0.277 0.000 2.488 15 A HA 0.158 4.479 4.320 0.001 0.000 0.249 15 A C 0.179 177.857 177.584 0.156 0.000 1.083 15 A CA 0.299 52.507 52.037 0.286 0.000 0.768 15 A CB -0.212 19.095 19.000 0.511 0.000 1.017 15 A HN 0.558 nan 8.150 nan 0.000 0.496 16 E N 2.636 122.889 120.200 0.089 0.000 2.343 16 E HA 0.104 4.455 4.350 0.001 0.000 0.260 16 E C -1.103 175.500 176.600 0.006 0.000 0.908 16 E CA -0.881 55.545 56.400 0.044 0.000 0.814 16 E CB 1.048 30.765 29.700 0.028 0.000 1.302 16 E HN 0.774 nan 8.360 nan 0.000 0.408 17 N N 1.320 120.033 118.700 0.022 0.000 2.219 17 N HA -0.098 4.642 4.740 0.001 0.000 0.263 17 N C 1.146 176.645 175.510 -0.018 0.000 1.269 17 N CA 1.824 54.878 53.050 0.007 0.000 0.831 17 N CB 0.864 39.368 38.487 0.027 0.000 1.059 17 N HN 0.972 nan 8.380 nan 0.000 0.475 18 G N 1.072 109.848 108.800 -0.040 0.000 2.241 18 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 18 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 18 G C -0.091 174.771 174.900 -0.062 0.000 0.998 18 G CA 0.081 45.156 45.100 -0.042 0.000 0.621 18 G HN 0.499 nan 8.290 nan 0.000 0.519 19 K N 1.940 122.293 120.400 -0.077 0.000 2.211 19 K HA 0.529 4.850 4.320 0.001 0.000 0.275 19 K C 0.713 177.230 176.600 -0.138 0.000 1.024 19 K CA 0.227 56.465 56.287 -0.080 0.000 0.887 19 K CB 1.563 34.032 32.500 -0.051 0.000 1.084 19 K HN 0.639 nan 8.250 nan 0.000 0.463 20 S N 2.883 118.510 115.700 -0.121 0.000 2.549 20 S HA 0.161 4.631 4.470 0.001 0.000 0.283 20 S C 0.279 174.806 174.600 -0.123 0.000 1.320 20 S CA -0.302 57.798 58.200 -0.165 0.000 1.058 20 S CB 0.838 63.964 63.200 -0.123 0.000 0.882 20 S HN 0.654 nan 8.310 nan 0.000 0.498 21 N N 0.519 119.105 118.700 -0.189 0.000 3.479 21 N HA 0.580 5.321 4.740 0.001 0.000 0.336 21 N C -1.985 173.565 175.510 0.067 0.000 1.623 21 N CA -0.797 52.289 53.050 0.062 0.000 0.759 21 N CB 1.050 39.538 38.487 0.003 0.000 2.016 21 N HN 0.614 nan 8.380 nan 0.000 0.637 22 F N 0.853 120.966 119.950 0.271 0.000 2.561 22 F HA 0.462 4.990 4.527 0.001 0.000 0.313 22 F C -0.354 175.353 175.800 -0.154 0.000 1.126 22 F CA -0.719 57.356 58.000 0.124 0.000 0.918 22 F CB 1.657 40.665 39.000 0.013 0.000 1.199 22 F HN 0.199 nan 8.300 nan 0.000 0.444 23 L N 5.142 126.088 121.223 -0.462 0.000 2.275 23 L HA 0.561 4.902 4.340 0.001 0.000 0.288 23 L C -0.948 175.634 176.870 -0.480 0.000 1.046 23 L CA -0.166 54.075 54.840 -0.998 0.000 0.805 23 L CB 0.468 41.525 42.059 -1.671 0.000 1.193 23 L HN 0.463 nan 8.230 nan 0.000 0.426 24 N N 3.606 121.970 118.700 -0.560 0.000 2.319 24 N HA 0.443 5.183 4.740 0.001 0.000 0.305 24 N C -1.525 173.759 175.510 -0.377 0.000 1.103 24 N CA -0.347 52.428 53.050 -0.458 0.000 0.815 24 N CB 1.981 39.949 38.487 -0.865 0.000 1.288 24 N HN 0.628 nan 8.380 nan 0.000 0.493 25 c N 3.105 121.673 118.600 -0.052 0.000 2.383 25 c HA 0.417 4.988 4.570 0.001 0.000 0.330 25 c C -1.104 173.171 174.090 0.308 0.000 1.168 25 c CA -0.743 55.645 56.329 0.100 0.000 1.374 25 c CB -1.246 41.302 42.510 0.062 0.000 2.014 25 c HN 0.679 nan 8.230 nan 0.000 0.439 26 Y N 6.716 127.171 120.300 0.258 0.000 2.353 26 Y HA 0.584 5.134 4.550 0.000 0.000 0.340 26 Y C -0.081 175.982 175.900 0.272 0.000 0.972 26 Y CA -0.575 57.714 58.100 0.316 0.000 1.157 26 Y CB 1.215 39.914 38.460 0.397 0.000 1.157 26 Y HN 0.664 nan 8.280 nan 0.000 0.495 27 V N 3.733 123.615 119.914 -0.053 0.000 2.459 27 V HA 0.942 5.062 4.120 0.001 0.000 0.295 27 V C -0.491 175.580 176.094 -0.038 0.000 1.029 27 V CA -0.235 62.030 62.300 -0.060 0.000 0.874 27 V CB 0.840 32.626 31.823 -0.063 0.000 0.985 27 V HN 0.844 nan 8.190 nan 0.000 0.438 28 S N 1.806 117.526 115.700 0.033 0.000 2.671 28 S HA 0.842 5.313 4.470 0.001 0.000 0.277 28 S C 0.675 175.398 174.600 0.206 0.000 1.165 28 S CA -0.041 58.214 58.200 0.092 0.000 0.822 28 S CB 1.129 64.207 63.200 -0.204 0.000 1.150 28 S HN 2.615 nan 8.310 nan 0.000 0.479 29 G N 0.323 109.186 108.800 0.104 0.000 2.203 29 G HA2 -0.203 3.758 3.960 0.001 0.000 0.263 29 G HA3 -0.203 3.758 3.960 0.001 0.000 0.263 29 G C -0.214 174.771 174.900 0.141 0.000 1.012 29 G CA 0.837 45.991 45.100 0.091 0.000 0.749 29 G HN 1.612 nan 8.290 nan 0.000 0.512 30 F N -1.320 118.675 119.950 0.075 0.000 2.497 30 F HA 0.923 5.451 4.527 0.000 0.000 0.331 30 F C 0.070 176.037 175.800 0.279 0.000 1.060 30 F CA -2.027 55.996 58.000 0.040 0.000 0.989 30 F CB 1.511 40.358 39.000 -0.255 0.000 1.245 30 F HN 0.196 nan 8.300 nan 0.000 0.486 31 H N 0.367 119.705 119.070 0.447 0.000 3.151 31 H HA 0.308 4.864 4.556 0.001 0.000 0.333 31 H C -3.105 172.536 175.328 0.520 0.000 1.093 31 H CA -1.525 54.813 56.048 0.483 0.000 1.342 31 H CB 2.760 32.653 29.762 0.219 0.000 1.983 31 H HN 0.395 nan 8.280 nan 0.000 0.503 32 P HA 0.046 nan 4.420 nan 0.000 0.275 32 P C 0.747 178.217 177.300 0.283 0.000 1.270 32 P CA 0.063 63.343 63.100 0.300 0.000 0.791 32 P CB 0.707 32.510 31.700 0.172 0.000 1.089 33 S N -2.527 113.047 115.700 -0.209 0.000 2.461 33 S HA -0.022 4.448 4.470 0.001 0.000 0.228 33 S C 0.466 175.071 174.600 0.009 0.000 1.005 33 S CA 0.377 58.322 58.200 -0.426 0.000 0.942 33 S CB -0.934 61.461 63.200 -1.341 0.000 0.776 33 S HN 0.299 nan 8.310 nan 0.000 0.514 34 D N 1.662 122.060 120.400 -0.005 0.000 2.487 34 D HA 0.452 5.092 4.640 0.001 0.000 0.243 34 D C -0.419 175.910 176.300 0.049 0.000 1.154 34 D CA 0.616 54.611 54.000 -0.009 0.000 0.876 34 D CB 0.535 41.308 40.800 -0.045 0.000 1.161 34 D HN 0.453 nan 8.370 nan 0.000 0.478 35 I N 0.855 121.414 120.570 -0.018 0.000 2.908 35 I HA 0.188 4.359 4.170 0.001 0.000 0.300 35 I C -1.377 174.665 176.117 -0.124 0.000 1.385 35 I CA -0.650 60.598 61.300 -0.088 0.000 1.004 35 I CB 1.852 39.647 38.000 -0.342 0.000 1.309 35 I HN 0.118 nan 8.210 nan 0.000 0.449 36 E N 5.061 125.165 120.200 -0.160 0.000 2.176 36 E HA 0.595 4.945 4.350 0.001 0.000 0.267 36 E C -1.603 174.821 176.600 -0.295 0.000 0.893 36 E CA -0.700 55.594 56.400 -0.177 0.000 0.761 36 E CB 2.653 32.283 29.700 -0.116 0.000 1.133 36 E HN 0.292 nan 8.360 nan 0.000 0.409 37 V N 3.728 123.366 119.914 -0.461 0.000 2.525 37 V HA 0.332 4.452 4.120 0.001 0.000 0.299 37 V C -0.734 175.069 176.094 -0.485 0.000 1.034 37 V CA -0.886 61.022 62.300 -0.653 0.000 0.863 37 V CB 1.926 32.891 31.823 -1.430 0.000 0.999 37 V HN 0.649 nan 8.190 nan 0.000 0.423 38 D N 4.196 124.432 120.400 -0.274 0.000 2.619 38 D HA 0.556 5.196 4.640 0.001 0.000 0.241 38 D C -0.761 175.478 176.300 -0.101 0.000 1.087 38 D CA -0.354 53.557 54.000 -0.147 0.000 0.851 38 D CB 3.088 43.834 40.800 -0.090 0.000 1.474 38 D HN 0.312 nan 8.370 nan 0.000 0.478 39 L N 2.156 123.347 121.223 -0.054 0.000 2.289 39 L HA 0.449 4.790 4.340 0.001 0.000 0.285 39 L C -0.204 176.671 176.870 0.008 0.000 1.049 39 L CA -0.617 54.207 54.840 -0.027 0.000 0.804 39 L CB 0.960 42.997 42.059 -0.036 0.000 1.195 39 L HN 0.137 nan 8.230 nan 0.000 0.428 40 L N 3.988 125.232 121.223 0.035 0.000 2.334 40 L HA 0.544 4.884 4.340 0.001 0.000 0.276 40 L C -0.242 176.652 176.870 0.039 0.000 1.014 40 L CA -0.657 54.201 54.840 0.030 0.000 0.815 40 L CB 1.944 44.010 42.059 0.011 0.000 1.268 40 L HN 0.512 nan 8.230 nan 0.000 0.428 41 K N 3.325 123.695 120.400 -0.049 0.000 2.483 41 K HA 0.264 4.585 4.320 0.001 0.000 0.256 41 K C -0.515 175.961 176.600 -0.206 0.000 0.961 41 K CA -0.458 55.666 56.287 -0.272 0.000 0.873 41 K CB 0.600 33.002 32.500 -0.164 0.000 1.107 41 K HN 0.662 nan 8.250 nan 0.000 0.432 42 N N 3.196 121.758 118.700 -0.230 0.000 2.740 42 N HA -0.210 4.531 4.740 0.001 0.000 0.248 42 N C 0.524 175.993 175.510 -0.067 0.000 1.062 42 N CA 1.439 54.415 53.050 -0.124 0.000 0.704 42 N CB -1.255 37.166 38.487 -0.109 0.000 0.968 42 N HN 1.115 nan 8.380 nan 0.000 0.547 43 G N -0.811 107.959 108.800 -0.051 0.000 2.205 43 G HA2 -0.354 3.607 3.960 0.001 0.000 0.261 43 G HA3 -0.354 3.607 3.960 0.001 0.000 0.261 43 G C -0.100 174.785 174.900 -0.025 0.000 0.980 43 G CA 0.813 45.896 45.100 -0.027 0.000 0.632 43 G HN 0.620 nan 8.290 nan 0.000 0.533 44 E N 0.057 120.237 120.200 -0.033 0.000 2.204 44 E HA 0.569 4.919 4.350 0.001 0.000 0.276 44 E C 0.590 177.182 176.600 -0.014 0.000 0.974 44 E CA -1.030 55.357 56.400 -0.022 0.000 0.815 44 E CB 0.646 30.332 29.700 -0.023 0.000 1.119 44 E HN 0.287 nan 8.360 nan 0.000 0.393 45 R N 3.790 124.284 120.500 -0.010 0.000 2.489 45 R HA 0.157 4.497 4.340 0.001 0.000 0.287 45 R C -0.354 175.948 176.300 0.003 0.000 1.053 45 R CA -0.105 55.991 56.100 -0.006 0.000 1.036 45 R CB 0.323 30.617 30.300 -0.011 0.000 0.966 45 R HN 0.515 nan 8.270 nan 0.000 0.432 46 I N 4.340 124.917 120.570 0.012 0.000 2.428 46 I HA 0.005 4.176 4.170 0.001 0.000 0.289 46 I C 1.155 177.278 176.117 0.010 0.000 1.019 46 I CA 0.031 61.344 61.300 0.022 0.000 1.351 46 I CB 1.629 39.651 38.000 0.037 0.000 1.412 46 I HN 0.733 nan 8.210 nan 0.000 0.513 47 E N 4.514 124.719 120.200 0.009 0.000 2.086 47 E HA -0.108 4.243 4.350 0.001 0.000 0.190 47 E C 0.365 176.963 176.600 -0.003 0.000 0.975 47 E CA 0.730 57.132 56.400 0.004 0.000 0.813 47 E CB 0.100 29.801 29.700 0.003 0.000 0.768 47 E HN 0.528 nan 8.360 nan 0.000 0.457 48 K N 1.480 121.875 120.400 -0.010 0.000 2.502 48 K HA 0.273 4.593 4.320 0.001 0.000 0.244 48 K C -0.758 175.810 176.600 -0.053 0.000 1.249 48 K CA -0.165 56.106 56.287 -0.027 0.000 1.193 48 K CB 0.540 33.027 32.500 -0.022 0.000 1.674 48 K HN -0.193 nan 8.250 nan 0.000 0.302 49 V N 2.308 122.193 119.914 -0.048 0.000 2.370 49 V HA 0.194 4.314 4.120 0.001 0.000 0.279 49 V C -0.039 175.962 176.094 -0.156 0.000 1.029 49 V CA -0.676 61.579 62.300 -0.075 0.000 0.870 49 V CB 1.110 32.953 31.823 0.033 0.000 0.984 49 V HN 0.613 nan 8.190 nan 0.000 0.451 50 E N 3.158 123.096 120.200 -0.438 0.000 2.243 50 E HA 0.723 5.073 4.350 0.001 0.000 0.260 50 E C -1.162 175.021 176.600 -0.694 0.000 0.985 50 E CA -0.761 55.261 56.400 -0.630 0.000 0.858 50 E CB 1.945 31.172 29.700 -0.788 0.000 1.210 50 E HN 0.966 nan 8.360 nan 0.000 0.411 51 H N -2.496 116.295 119.070 -0.465 0.000 3.012 51 H HA 0.401 4.958 4.556 0.001 0.000 0.367 51 H C -0.865 174.414 175.328 -0.082 0.000 1.211 51 H CA -1.084 54.715 56.048 -0.415 0.000 1.139 51 H CB 0.646 29.730 29.762 -1.130 0.000 1.838 51 H HN 0.419 nan 8.280 nan 0.000 0.550 52 S N 0.644 116.477 115.700 0.221 0.000 2.608 52 S HA 0.138 4.609 4.470 0.001 0.000 0.261 52 S C -0.307 174.405 174.600 0.188 0.000 1.314 52 S CA -0.714 57.598 58.200 0.185 0.000 0.992 52 S CB 0.396 63.710 63.200 0.190 0.000 0.935 52 S HN 0.675 nan 8.310 nan 0.000 0.564 53 D N 0.882 121.345 120.400 0.105 0.000 2.350 53 D HA 0.195 4.836 4.640 0.001 0.000 0.249 53 D C 0.097 176.412 176.300 0.024 0.000 1.119 53 D CA -0.360 53.683 54.000 0.072 0.000 0.886 53 D CB 0.579 41.398 40.800 0.032 0.000 1.195 53 D HN 0.467 nan 8.370 nan 0.000 0.437 54 L N 2.177 123.408 121.223 0.014 0.000 2.601 54 L HA 0.049 4.389 4.340 0.001 0.000 0.277 54 L C 0.202 177.032 176.870 -0.068 0.000 1.219 54 L CA 1.087 55.910 54.840 -0.028 0.000 0.915 54 L CB 0.191 42.230 42.059 -0.033 0.000 1.160 54 L HN 0.308 nan 8.230 nan 0.000 0.494 55 S N 3.633 119.198 115.700 -0.226 0.000 2.705 55 S HA 0.885 5.355 4.470 0.001 0.000 0.280 55 S C -1.220 173.122 174.600 -0.430 0.000 1.174 55 S CA -0.415 57.536 58.200 -0.415 0.000 0.823 55 S CB 0.918 63.778 63.200 -0.568 0.000 1.162 55 S HN 0.584 nan 8.310 nan 0.000 0.487 56 F N -0.633 119.146 119.950 -0.286 0.000 2.662 56 F HA 0.834 5.361 4.527 0.001 0.000 0.312 56 F C -0.291 175.545 175.800 0.059 0.000 1.113 56 F CA -0.936 56.958 58.000 -0.177 0.000 0.951 56 F CB 0.766 39.561 39.000 -0.341 0.000 1.344 56 F HN 0.396 nan 8.300 nan 0.000 0.462 57 S N 0.533 116.453 115.700 0.367 0.000 2.686 57 S HA 0.259 4.729 4.470 0.001 0.000 0.270 57 S C 0.972 175.578 174.600 0.009 0.000 1.194 57 S CA -0.547 57.760 58.200 0.179 0.000 0.990 57 S CB 1.295 64.561 63.200 0.111 0.000 1.029 57 S HN 0.762 nan 8.310 nan 0.000 0.560 58 K N 1.911 122.246 120.400 -0.108 0.000 2.089 58 K HA -0.183 4.137 4.320 0.001 0.000 0.210 58 K C 1.125 177.446 176.600 -0.465 0.000 1.048 58 K CA 2.130 58.255 56.287 -0.270 0.000 0.926 58 K CB -0.584 31.815 32.500 -0.169 0.000 0.714 58 K HN 0.703 nan 8.250 nan 0.000 0.448 59 D N -2.028 118.213 120.400 -0.266 0.000 2.338 59 D HA -0.127 4.513 4.640 0.001 0.000 0.239 59 D C -0.090 176.140 176.300 -0.117 0.000 1.095 59 D CA 0.239 54.119 54.000 -0.200 0.000 0.888 59 D CB -0.624 40.145 40.800 -0.052 0.000 0.899 59 D HN 0.512 nan 8.370 nan 0.000 0.525 60 W N 0.047 121.269 121.300 -0.130 0.000 2.062 60 W HA -0.283 4.378 4.660 0.001 0.000 0.257 60 W C 0.320 176.565 176.519 -0.456 0.000 1.024 60 W CA 0.465 57.574 57.345 -0.393 0.000 0.471 60 W CB -2.577 26.628 29.460 -0.425 0.000 2.039 60 W HN 0.197 nan 8.180 nan 0.000 1.321 61 S N 0.543 116.193 115.700 -0.083 0.000 2.580 61 S HA 0.626 5.096 4.470 0.001 0.000 0.274 61 S C -0.170 174.238 174.600 -0.321 0.000 1.329 61 S CA -0.701 57.401 58.200 -0.162 0.000 1.036 61 S CB 0.911 64.100 63.200 -0.018 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 1.528 121.250 119.950 -0.381 0.000 2.370 62 F HA 0.560 5.088 4.527 0.001 0.000 0.324 62 F C 0.231 175.666 175.800 -0.608 0.000 1.116 62 F CA -0.638 56.994 58.000 -0.613 0.000 1.123 62 F CB 0.666 39.028 39.000 -1.062 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.471 119.794 120.300 -0.059 0.000 2.544 63 Y HA 0.828 5.379 4.550 0.001 0.000 0.342 63 Y C -2.042 173.996 175.900 0.231 0.000 1.062 63 Y CA -1.845 56.295 58.100 0.066 0.000 1.023 63 Y CB 1.104 39.590 38.460 0.043 0.000 1.308 63 Y HN 0.477 nan 8.280 nan 0.000 0.457 64 L N 3.739 125.243 121.223 0.468 0.000 2.466 64 L HA 0.545 4.886 4.340 0.001 0.000 0.258 64 L C -1.698 175.463 176.870 0.486 0.000 0.973 64 L CA -1.110 53.970 54.840 0.400 0.000 0.826 64 L CB 2.627 44.889 42.059 0.339 0.000 1.372 64 L HN 0.740 nan 8.230 nan 0.000 0.409 65 L N 2.087 123.568 121.223 0.430 0.000 2.305 65 L HA 0.544 4.884 4.340 0.001 0.000 0.284 65 L C -1.434 175.655 176.870 0.365 0.000 1.013 65 L CA 0.027 55.153 54.840 0.476 0.000 0.819 65 L CB 0.915 43.196 42.059 0.371 0.000 1.227 65 L HN 0.265 nan 8.230 nan 0.000 0.417 66 Y N 5.606 126.088 120.300 0.302 0.000 2.342 66 Y HA 0.625 5.175 4.550 0.001 0.000 0.334 66 Y C -0.554 175.469 175.900 0.205 0.000 1.067 66 Y CA -0.126 58.097 58.100 0.205 0.000 1.128 66 Y CB 1.387 39.895 38.460 0.079 0.000 1.200 66 Y HN 0.606 nan 8.280 nan 0.000 0.464 67 Y N -0.794 119.577 120.300 0.118 0.000 2.609 67 Y HA 0.806 5.356 4.550 0.001 0.000 0.336 67 Y C -0.949 174.991 175.900 0.068 0.000 1.129 67 Y CA -1.399 56.727 58.100 0.042 0.000 1.040 67 Y CB 1.798 40.279 38.460 0.034 0.000 1.310 67 Y HN 0.510 nan 8.280 nan 0.000 0.460 68 T N 0.553 115.186 114.554 0.133 0.000 2.885 68 T HA 0.316 4.666 4.350 0.001 0.000 0.322 68 T C -1.663 173.011 174.700 -0.043 0.000 1.387 68 T CA -0.758 61.360 62.100 0.030 0.000 1.041 68 T CB 1.436 70.265 68.868 -0.065 0.000 1.287 68 T HN 0.798 nan 8.240 nan 0.000 0.491 69 E N 2.142 122.224 120.200 -0.197 0.000 2.373 69 E HA 0.517 4.868 4.350 0.001 0.000 0.267 69 E C -0.693 175.838 176.600 -0.116 0.000 1.032 69 E CA -0.183 55.913 56.400 -0.505 0.000 0.889 69 E CB 0.572 29.979 29.700 -0.488 0.000 0.984 69 E HN 0.437 nan 8.360 nan 0.000 0.425 70 F N -1.370 118.339 119.950 -0.401 0.000 2.693 70 F HA 0.427 4.954 4.527 0.001 0.000 0.309 70 F C -1.373 174.287 175.800 -0.232 0.000 1.129 70 F CA -1.223 56.608 58.000 -0.283 0.000 0.948 70 F CB 1.169 39.924 39.000 -0.408 0.000 1.315 70 F HN 0.088 nan 8.300 nan 0.000 0.447 71 T N 3.644 117.939 114.554 -0.431 0.000 2.912 71 T HA 0.478 4.829 4.350 0.001 0.000 0.326 71 T C -2.857 171.576 174.700 -0.445 0.000 1.080 71 T CA -1.177 60.638 62.100 -0.475 0.000 1.000 71 T CB 1.041 69.797 68.868 -0.188 0.000 1.008 71 T HN 0.367 nan 8.240 nan 0.000 0.473 72 P HA 0.172 nan 4.420 nan 0.000 0.265 72 P C 0.025 177.348 177.300 0.037 0.000 1.187 72 P CA -0.014 62.969 63.100 -0.194 0.000 0.766 72 P CB 0.390 32.044 31.700 -0.077 0.000 0.820 73 T N -2.021 112.651 114.554 0.197 0.000 2.901 73 T HA 0.288 4.638 4.350 0.001 0.000 0.293 73 T C 0.936 175.723 174.700 0.145 0.000 1.084 73 T CA -0.763 61.416 62.100 0.131 0.000 1.008 73 T CB 1.701 70.640 68.868 0.118 0.000 1.170 73 T HN 0.412 nan 8.240 nan 0.000 0.509 74 E N 0.774 121.027 120.200 0.087 0.000 2.110 74 E HA -0.202 4.149 4.350 0.001 0.000 0.193 74 E C 1.729 178.371 176.600 0.070 0.000 0.988 74 E CA 1.600 58.041 56.400 0.068 0.000 0.804 74 E CB -0.002 29.723 29.700 0.041 0.000 0.745 74 E HN 0.754 nan 8.360 nan 0.000 0.458 75 K N -0.217 120.225 120.400 0.070 0.000 2.168 75 K HA 0.059 4.380 4.320 0.001 0.000 0.201 75 K C 0.413 177.049 176.600 0.061 0.000 1.049 75 K CA 0.153 56.472 56.287 0.053 0.000 0.974 75 K CB -0.025 32.494 32.500 0.033 0.000 0.792 75 K HN -0.119 nan 8.250 nan 0.000 0.463 76 D N 2.810 123.261 120.400 0.084 0.000 2.533 76 D HA 0.008 4.649 4.640 0.001 0.000 0.236 76 D C -0.609 175.730 176.300 0.065 0.000 1.137 76 D CA 0.877 54.894 54.000 0.029 0.000 0.867 76 D CB 0.830 41.674 40.800 0.073 0.000 1.170 76 D HN 0.264 nan 8.370 nan 0.000 0.474 77 E N 1.180 121.322 120.200 -0.096 0.000 2.195 77 E HA 0.381 4.732 4.350 0.001 0.000 0.271 77 E C -0.895 175.630 176.600 -0.125 0.000 0.923 77 E CA -0.683 55.737 56.400 0.034 0.000 0.790 77 E CB 1.427 31.146 29.700 0.031 0.000 1.155 77 E HN 0.322 nan 8.360 nan 0.000 0.402 78 Y N 0.326 120.807 120.300 0.301 0.000 2.562 78 Y HA 0.755 5.305 4.550 0.001 0.000 0.343 78 Y C 0.036 176.058 175.900 0.202 0.000 1.025 78 Y CA -0.741 57.495 58.100 0.227 0.000 1.082 78 Y CB 2.280 40.857 38.460 0.195 0.000 1.264 78 Y HN 0.601 nan 8.280 nan 0.000 0.478 79 A N 0.224 123.198 122.820 0.257 0.000 2.599 79 A HA 0.663 4.983 4.320 0.001 0.000 0.290 79 A C -1.931 175.706 177.584 0.088 0.000 1.101 79 A CA -0.756 51.383 52.037 0.169 0.000 0.674 79 A CB 1.059 20.127 19.000 0.114 0.000 1.277 79 A HN 0.845 nan 8.150 nan 0.000 0.419 80 c N 0.571 119.207 118.600 0.060 0.000 2.379 80 c HA 0.851 5.421 4.570 0.001 0.000 0.323 80 c C -0.012 174.067 174.090 -0.018 0.000 1.262 80 c CA -0.456 55.875 56.329 0.003 0.000 1.581 80 c CB 0.566 43.080 42.510 0.007 0.000 2.221 80 c HN 0.893 nan 8.230 nan 0.000 0.497 81 R N 4.679 125.144 120.500 -0.058 0.000 2.393 81 R HA 0.753 5.093 4.340 0.001 0.000 0.315 81 R C -1.705 174.526 176.300 -0.115 0.000 0.952 81 R CA -0.312 55.749 56.100 -0.065 0.000 0.842 81 R CB 1.279 31.547 30.300 -0.054 0.000 1.163 81 R HN 0.660 nan 8.270 nan 0.000 0.450 82 V N 4.206 124.057 119.914 -0.105 0.000 2.540 82 V HA 0.410 4.531 4.120 0.001 0.000 0.302 82 V C -0.656 175.377 176.094 -0.101 0.000 1.035 82 V CA -0.947 61.266 62.300 -0.145 0.000 0.873 82 V CB 1.842 33.570 31.823 -0.158 0.000 0.992 82 V HN 0.740 nan 8.190 nan 0.000 0.428 83 N N 2.290 120.927 118.700 -0.105 0.000 2.258 83 N HA 0.536 5.276 4.740 0.001 0.000 0.299 83 N C -1.279 174.228 175.510 -0.005 0.000 1.047 83 N CA -0.449 52.571 53.050 -0.050 0.000 0.814 83 N CB 1.618 40.072 38.487 -0.054 0.000 1.413 83 N HN 0.913 nan 8.380 nan 0.000 0.478 84 H N 1.384 120.395 119.070 -0.099 0.000 3.037 84 H HA 0.185 4.742 4.556 0.001 0.000 0.355 84 H C 0.593 175.902 175.328 -0.031 0.000 1.263 84 H CA -0.499 55.498 56.048 -0.084 0.000 1.129 84 H CB 1.497 31.196 29.762 -0.105 0.000 1.861 84 H HN 0.273 nan 8.280 nan 0.000 0.546 85 V N 0.856 120.476 119.914 -0.490 0.000 2.688 85 V HA -0.168 3.952 4.120 0.001 0.000 0.256 85 V C 1.838 177.883 176.094 -0.080 0.000 1.084 85 V CA 2.194 64.341 62.300 -0.255 0.000 1.103 85 V CB -1.564 30.096 31.823 -0.271 0.000 0.688 85 V HN 0.787 nan 8.190 nan 0.000 0.480 86 T N -1.825 112.774 114.554 0.074 0.000 3.160 86 T HA 0.297 4.647 4.350 0.001 0.000 0.257 86 T C 0.439 175.209 174.700 0.116 0.000 1.147 86 T CA 0.178 62.379 62.100 0.168 0.000 1.064 86 T CB -0.609 68.446 68.868 0.311 0.000 0.949 86 T HN 0.467 nan 8.240 nan 0.000 0.526 87 L N 2.114 123.389 121.223 0.088 0.000 2.313 87 L HA 0.402 4.743 4.340 0.001 0.000 0.283 87 L C 1.502 178.386 176.870 0.023 0.000 1.013 87 L CA -0.775 54.097 54.840 0.053 0.000 0.816 87 L CB 1.857 43.945 42.059 0.049 0.000 1.236 87 L HN 0.152 nan 8.230 nan 0.000 0.419 88 S N 1.603 117.314 115.700 0.019 0.000 2.447 88 S HA -0.088 4.383 4.470 0.001 0.000 0.233 88 S C 0.414 175.016 174.600 0.003 0.000 1.006 88 S CA 0.400 58.606 58.200 0.009 0.000 0.957 88 S CB -0.217 62.989 63.200 0.010 0.000 0.773 88 S HN 0.764 nan 8.310 nan 0.000 0.507 89 Q N -1.064 118.739 119.800 0.004 0.000 2.578 89 Q HA 0.527 4.868 4.340 0.001 0.000 0.284 89 Q C -3.583 172.415 176.000 -0.004 0.000 0.960 89 Q CA -2.322 53.480 55.803 -0.002 0.000 0.809 89 Q CB 0.218 28.955 28.738 -0.002 0.000 1.462 89 Q HN -0.083 nan 8.270 nan 0.000 0.392 90 P HA -0.031 nan 4.420 nan 0.000 0.264 90 P C -1.229 176.062 177.300 -0.014 0.000 1.183 90 P CA 0.245 63.333 63.100 -0.020 0.000 0.763 90 P CB 0.428 32.112 31.700 -0.026 0.000 0.807 91 K N 3.639 124.027 120.400 -0.019 0.000 2.159 91 K HA 0.501 4.821 4.320 0.001 0.000 0.266 91 K C -0.809 175.784 176.600 -0.012 0.000 0.975 91 K CA -0.574 55.707 56.287 -0.010 0.000 0.865 91 K CB 0.620 33.116 32.500 -0.008 0.000 1.087 91 K HN 0.397 nan 8.250 nan 0.000 0.446 92 I N 4.421 124.992 120.570 0.003 0.000 2.436 92 I HA 0.264 4.435 4.170 0.001 0.000 0.289 92 I C -0.928 175.208 176.117 0.031 0.000 1.010 92 I CA -1.168 60.139 61.300 0.012 0.000 1.098 92 I CB 2.046 40.054 38.000 0.013 0.000 1.266 92 I HN 0.285 nan 8.210 nan 0.000 0.434 93 V N 6.617 126.559 119.914 0.047 0.000 2.448 93 V HA 0.352 4.472 4.120 0.001 0.000 0.295 93 V C -0.014 176.146 176.094 0.109 0.000 1.025 93 V CA -0.920 61.425 62.300 0.075 0.000 0.859 93 V CB 1.808 33.683 31.823 0.086 0.000 0.988 93 V HN 0.635 nan 8.190 nan 0.000 0.431 94 K N 2.933 123.403 120.400 0.116 0.000 2.144 94 K HA 0.271 4.592 4.320 0.001 0.000 0.270 94 K C -0.673 176.069 176.600 0.237 0.000 1.005 94 K CA -0.535 55.847 56.287 0.159 0.000 0.932 94 K CB 1.427 33.992 32.500 0.108 0.000 1.021 94 K HN 0.674 nan 8.250 nan 0.000 0.462 95 W N 3.430 124.794 121.300 0.106 0.000 2.266 95 W HA 0.087 4.748 4.660 0.001 0.000 0.317 95 W C -0.650 175.944 176.519 0.126 0.000 1.310 95 W CA -0.110 57.306 57.345 0.119 0.000 1.207 95 W CB 0.438 29.974 29.460 0.128 0.000 1.199 95 W HN 0.470 nan 8.180 nan 0.000 0.544 96 D N 4.938 125.112 120.400 -0.377 0.000 2.542 96 D HA 0.250 4.891 4.640 0.001 0.000 0.252 96 D C 0.999 176.978 176.300 -0.536 0.000 1.222 96 D CA -0.509 53.208 54.000 -0.473 0.000 0.895 96 D CB 1.197 41.907 40.800 -0.151 0.000 1.207 96 D HN 0.556 nan 8.370 nan 0.000 0.558 97 R N 2.012 122.070 120.500 -0.737 0.000 2.204 97 R HA -0.147 4.194 4.340 0.001 0.000 0.253 97 R C 0.100 176.358 176.300 -0.069 0.000 1.172 97 R CA 1.278 57.180 56.100 -0.330 0.000 0.994 97 R CB -0.069 30.064 30.300 -0.277 0.000 0.874 97 R HN 0.437 nan 8.270 nan 0.000 0.462 98 D N -0.486 119.861 120.400 -0.088 0.000 2.349 98 D HA 0.103 4.744 4.640 0.001 0.000 0.224 98 D C 0.692 177.000 176.300 0.013 0.000 1.029 98 D CA 0.826 54.812 54.000 -0.022 0.000 0.879 98 D CB 0.244 41.023 40.800 -0.034 0.000 0.906 98 D HN 0.204 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.624 119.600 0.040 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.345 55.300 0.075 0.000 0.988 99 M CB 0.000 32.638 32.600 0.063 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411