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 1tvh_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 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 I N 3.640 124.202 120.570 -0.013 0.000 2.775 1 I HA 0.023 4.193 4.170 0.000 0.000 0.290 1 I C -0.189 175.965 176.117 0.061 0.000 1.203 1 I CA 0.828 62.121 61.300 -0.010 0.000 1.433 1 I CB 0.379 38.319 38.000 -0.099 0.000 1.354 1 I HN 0.551 nan 8.210 nan 0.000 0.579 2 Q N 6.752 126.609 119.800 0.095 0.000 2.331 2 Q HA 0.604 4.944 4.340 0.000 0.000 0.272 2 Q C -1.192 174.920 176.000 0.188 0.000 1.062 2 Q CA -0.970 54.944 55.803 0.185 0.000 0.806 2 Q CB 2.852 31.685 28.738 0.159 0.000 1.312 2 Q HN 0.533 nan 8.270 nan 0.000 0.431 3 R N 0.836 121.497 120.500 0.268 0.000 2.575 3 R HA 0.470 4.810 4.340 0.000 0.000 0.293 3 R C -0.942 175.473 176.300 0.191 0.000 0.983 3 R CA -0.648 55.573 56.100 0.202 0.000 0.887 3 R CB 2.124 32.535 30.300 0.185 0.000 1.184 3 R HN 0.485 nan 8.270 nan 0.000 0.445 4 T N 4.574 119.205 114.554 0.128 0.000 2.884 4 T HA 0.197 4.547 4.350 0.000 0.000 0.298 4 T C -2.097 172.625 174.700 0.035 0.000 0.998 4 T CA -1.193 60.948 62.100 0.069 0.000 1.124 4 T CB 0.760 69.673 68.868 0.075 0.000 0.931 4 T HN 0.326 nan 8.240 nan 0.000 0.531 5 P HA 0.197 nan 4.420 nan 0.000 0.271 5 P C -0.656 176.655 177.300 0.019 0.000 1.220 5 P CA -0.334 62.757 63.100 -0.014 0.000 0.768 5 P CB 0.624 32.162 31.700 -0.270 0.000 0.848 6 K N 3.480 123.919 120.400 0.066 0.000 2.248 6 K HA 0.460 4.781 4.320 0.000 0.000 0.281 6 K C -0.033 176.606 176.600 0.065 0.000 1.054 6 K CA -0.445 55.881 56.287 0.064 0.000 0.903 6 K CB 0.551 33.099 32.500 0.081 0.000 1.077 6 K HN 0.455 nan 8.250 nan 0.000 0.474 7 I N 3.177 123.788 120.570 0.069 0.000 2.406 7 I HA 0.205 4.375 4.170 0.000 0.000 0.290 7 I C -0.419 175.785 176.117 0.146 0.000 0.999 7 I CA -0.677 60.672 61.300 0.080 0.000 1.124 7 I CB 1.760 39.781 38.000 0.035 0.000 1.289 7 I HN 0.408 nan 8.210 nan 0.000 0.441 8 Q N 5.447 125.389 119.800 0.238 0.000 2.337 8 Q HA 0.657 4.997 4.340 0.000 0.000 0.270 8 Q C -1.397 174.856 176.000 0.422 0.000 1.043 8 Q CA -0.885 55.108 55.803 0.316 0.000 0.794 8 Q CB 3.497 32.439 28.738 0.340 0.000 1.281 8 Q HN 0.390 nan 8.270 nan 0.000 0.446 9 V N 3.315 123.463 119.914 0.390 0.000 2.487 9 V HA 0.635 4.756 4.120 0.000 0.000 0.298 9 V C -1.084 175.293 176.094 0.473 0.000 1.028 9 V CA -0.759 61.725 62.300 0.306 0.000 0.860 9 V CB 0.399 32.352 31.823 0.216 0.000 0.991 9 V HN 0.770 nan 8.190 nan 0.000 0.427 10 Y N 1.543 121.924 120.300 0.135 0.000 2.677 10 Y HA 0.758 5.308 4.550 0.000 0.000 0.334 10 Y C -0.317 175.603 175.900 0.033 0.000 1.196 10 Y CA -1.246 56.997 58.100 0.238 0.000 1.059 10 Y CB 0.986 39.563 38.460 0.195 0.000 1.315 10 Y HN 0.564 nan 8.280 nan 0.000 0.455 11 S N 1.168 117.058 115.700 0.317 0.000 2.578 11 S HA 0.412 4.882 4.470 0.000 0.000 0.283 11 S C 0.851 175.575 174.600 0.206 0.000 1.195 11 S CA -0.472 57.832 58.200 0.173 0.000 1.050 11 S CB 2.068 65.519 63.200 0.418 0.000 1.012 11 S HN 1.036 nan 8.310 nan 0.000 0.511 12 R N 0.938 121.486 120.500 0.080 0.000 2.083 12 R HA -0.095 4.245 4.340 0.000 0.000 0.237 12 R C 0.165 176.316 176.300 -0.248 0.000 1.137 12 R CA 1.374 57.411 56.100 -0.105 0.000 0.951 12 R CB -0.221 29.938 30.300 -0.235 0.000 0.851 12 R HN 0.788 nan 8.270 nan 0.000 0.434 13 H N -0.505 118.674 119.070 0.182 0.000 2.651 13 H HA 0.334 4.891 4.556 0.001 0.000 0.353 13 H C -2.294 173.140 175.328 0.175 0.000 1.178 13 H CA -2.904 53.232 56.048 0.147 0.000 1.224 13 H CB 1.099 30.932 29.762 0.118 0.000 1.702 13 H HN 0.068 nan 8.280 nan 0.000 0.550 14 P HA 0.029 nan 4.420 nan 0.000 0.261 14 P C -0.468 176.960 177.300 0.214 0.000 1.183 14 P CA 0.021 63.248 63.100 0.211 0.000 0.761 14 P CB 0.113 31.898 31.700 0.141 0.000 0.785 15 A N 3.341 126.313 122.820 0.254 0.000 2.425 15 A HA 0.279 4.599 4.320 0.000 0.000 0.249 15 A C 0.227 177.890 177.584 0.131 0.000 1.084 15 A CA 0.109 52.294 52.037 0.247 0.000 0.781 15 A CB -0.074 19.205 19.000 0.464 0.000 1.019 15 A HN 0.599 nan 8.150 nan 0.000 0.490 16 E N 1.891 122.137 120.200 0.076 0.000 2.287 16 E HA 0.157 4.507 4.350 0.000 0.000 0.274 16 E C -1.247 175.357 176.600 0.008 0.000 0.896 16 E CA -0.790 55.632 56.400 0.037 0.000 0.788 16 E CB 0.766 30.479 29.700 0.021 0.000 1.244 16 E HN 0.727 nan 8.360 nan 0.000 0.408 17 N N 2.157 120.868 118.700 0.018 0.000 2.414 17 N HA 0.111 4.851 4.740 0.000 0.000 0.268 17 N C 0.779 176.281 175.510 -0.013 0.000 1.286 17 N CA 1.685 54.741 53.050 0.010 0.000 0.896 17 N CB 1.034 39.537 38.487 0.027 0.000 1.093 17 N HN 0.881 nan 8.380 nan 0.000 0.480 18 G N 1.088 109.865 108.800 -0.038 0.000 2.184 18 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 18 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 18 G C -0.118 174.747 174.900 -0.058 0.000 0.995 18 G CA -0.272 44.804 45.100 -0.039 0.000 0.651 18 G HN 0.423 nan 8.290 nan 0.000 0.511 19 K N 1.280 121.634 120.400 -0.077 0.000 2.235 19 K HA 0.639 4.959 4.320 0.000 0.000 0.266 19 K C 0.209 176.729 176.600 -0.134 0.000 0.980 19 K CA -0.430 55.809 56.287 -0.081 0.000 0.849 19 K CB 1.600 34.070 32.500 -0.051 0.000 1.098 19 K HN 0.142 nan 8.250 nan 0.000 0.445 20 S N 2.686 118.317 115.700 -0.115 0.000 2.568 20 S HA 0.149 4.619 4.470 0.000 0.000 0.282 20 S C 0.076 174.618 174.600 -0.096 0.000 1.338 20 S CA 0.115 58.226 58.200 -0.148 0.000 1.045 20 S CB 0.134 63.270 63.200 -0.106 0.000 0.873 20 S HN 0.651 nan 8.310 nan 0.000 0.516 21 N N 1.165 119.790 118.700 -0.124 0.000 3.364 21 N HA 0.465 5.206 4.740 0.000 0.000 0.294 21 N C -2.112 173.466 175.510 0.114 0.000 1.562 21 N CA -0.515 52.596 53.050 0.102 0.000 0.862 21 N CB 0.667 39.150 38.487 -0.005 0.000 1.691 21 N HN 0.486 nan 8.380 nan 0.000 0.572 22 F N 0.765 120.866 119.950 0.251 0.000 2.540 22 F HA 0.534 5.061 4.527 0.000 0.000 0.317 22 F C -0.173 175.588 175.800 -0.065 0.000 1.104 22 F CA -0.766 57.324 58.000 0.149 0.000 0.913 22 F CB 1.690 40.711 39.000 0.036 0.000 1.170 22 F HN 0.239 nan 8.300 nan 0.000 0.450 23 L N 4.691 125.711 121.223 -0.338 0.000 2.296 23 L HA 0.565 4.906 4.340 0.000 0.000 0.286 23 L C -1.065 175.535 176.870 -0.450 0.000 1.023 23 L CA -0.255 54.055 54.840 -0.884 0.000 0.812 23 L CB 0.656 41.689 42.059 -1.711 0.000 1.223 23 L HN 0.447 nan 8.230 nan 0.000 0.421 24 N N 3.647 122.025 118.700 -0.535 0.000 2.362 24 N HA 0.392 5.132 4.740 0.000 0.000 0.298 24 N C -1.426 173.849 175.510 -0.392 0.000 1.048 24 N CA -0.329 52.442 53.050 -0.465 0.000 0.858 24 N CB 1.898 39.840 38.487 -0.909 0.000 1.218 24 N HN 0.636 nan 8.380 nan 0.000 0.488 25 c N 3.603 122.164 118.600 -0.065 0.000 2.293 25 c HA 0.439 5.009 4.570 0.000 0.000 0.323 25 c C -0.942 173.322 174.090 0.291 0.000 1.240 25 c CA -0.706 55.670 56.329 0.078 0.000 1.497 25 c CB -1.411 41.122 42.510 0.039 0.000 2.171 25 c HN 0.651 nan 8.230 nan 0.000 0.465 26 Y N 5.438 125.881 120.300 0.239 0.000 2.331 26 Y HA 0.679 5.229 4.550 0.001 0.000 0.338 26 Y C -0.602 175.458 175.900 0.267 0.000 0.976 26 Y CA -0.530 57.756 58.100 0.309 0.000 1.137 26 Y CB 1.285 39.981 38.460 0.394 0.000 1.172 26 Y HN 0.491 nan 8.280 nan 0.000 0.478 27 V N 6.367 126.227 119.914 -0.089 0.000 2.448 27 V HA 0.656 4.776 4.120 0.000 0.000 0.295 27 V C -0.688 175.374 176.094 -0.054 0.000 1.025 27 V CA -0.377 61.883 62.300 -0.068 0.000 0.859 27 V CB 1.456 33.236 31.823 -0.071 0.000 0.988 27 V HN 0.870 nan 8.190 nan 0.000 0.431 28 S N 2.256 117.974 115.700 0.029 0.000 2.618 28 S HA 0.811 5.281 4.470 0.000 0.000 0.277 28 S C 0.470 175.192 174.600 0.202 0.000 1.138 28 S CA -0.003 58.239 58.200 0.069 0.000 0.844 28 S CB 1.898 65.008 63.200 -0.149 0.000 1.127 28 S HN 2.245 nan 8.310 nan 0.000 0.474 29 G N 0.441 109.312 108.800 0.119 0.000 2.143 29 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 29 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 29 G C -0.257 174.730 174.900 0.146 0.000 0.991 29 G CA 0.525 45.687 45.100 0.104 0.000 0.689 29 G HN 1.618 nan 8.290 nan 0.000 0.522 30 F N -0.894 119.105 119.950 0.081 0.000 2.497 30 F HA 0.924 5.451 4.527 -0.000 0.000 0.331 30 F C 0.102 176.055 175.800 0.256 0.000 1.060 30 F CA -1.917 56.102 58.000 0.031 0.000 0.989 30 F CB 1.433 40.285 39.000 -0.247 0.000 1.245 30 F HN 0.170 nan 8.300 nan 0.000 0.486 31 H N 0.985 120.288 119.070 0.388 0.000 3.129 31 H HA 0.313 4.870 4.556 0.003 0.000 0.342 31 H C -2.992 172.631 175.328 0.492 0.000 1.092 31 H CA -1.361 54.942 56.048 0.425 0.000 1.310 31 H CB 3.081 32.964 29.762 0.201 0.000 1.932 31 H HN 0.464 nan 8.280 nan 0.000 0.507 32 P HA 0.064 nan 4.420 nan 0.000 0.297 32 P C 0.672 178.111 177.300 0.231 0.000 1.303 32 P CA -0.161 63.105 63.100 0.276 0.000 0.753 32 P CB 0.843 32.651 31.700 0.181 0.000 1.281 33 S N -2.561 113.014 115.700 -0.208 0.000 2.496 33 S HA -0.034 4.436 4.470 0.000 0.000 0.224 33 S C 0.101 174.704 174.600 0.005 0.000 0.996 33 S CA 0.092 58.030 58.200 -0.435 0.000 0.927 33 S CB -1.281 61.180 63.200 -1.232 0.000 0.774 33 S HN 0.365 nan 8.310 nan 0.000 0.524 34 D N 1.591 121.991 120.400 0.001 0.000 2.434 34 D HA 0.508 5.148 4.640 0.000 0.000 0.252 34 D C -0.518 175.811 176.300 0.048 0.000 1.185 34 D CA 0.439 54.436 54.000 -0.006 0.000 0.886 34 D CB 0.488 41.258 40.800 -0.050 0.000 1.148 34 D HN 0.386 nan 8.370 nan 0.000 0.483 35 I N 0.693 121.256 120.570 -0.012 0.000 2.841 35 I HA 0.202 4.372 4.170 0.000 0.000 0.298 35 I C -1.414 174.624 176.117 -0.131 0.000 1.304 35 I CA -0.746 60.502 61.300 -0.087 0.000 1.019 35 I CB 1.792 39.586 38.000 -0.343 0.000 1.282 35 I HN 0.276 nan 8.210 nan 0.000 0.432 36 E N 6.303 126.408 120.200 -0.159 0.000 2.176 36 E HA 0.595 4.945 4.350 0.000 0.000 0.267 36 E C -1.487 174.945 176.600 -0.280 0.000 0.893 36 E CA -0.799 55.493 56.400 -0.180 0.000 0.761 36 E CB 2.774 32.400 29.700 -0.123 0.000 1.133 36 E HN 0.234 nan 8.360 nan 0.000 0.409 37 V N 2.963 122.621 119.914 -0.426 0.000 2.638 37 V HA 0.382 4.502 4.120 0.000 0.000 0.306 37 V C -0.656 175.147 176.094 -0.484 0.000 1.052 37 V CA -0.836 61.104 62.300 -0.600 0.000 0.885 37 V CB 2.118 33.189 31.823 -1.254 0.000 0.999 37 V HN 0.709 nan 8.190 nan 0.000 0.424 38 D N 3.430 123.651 120.400 -0.298 0.000 2.819 38 D HA 0.524 5.164 4.640 0.000 0.000 0.232 38 D C -0.989 175.235 176.300 -0.126 0.000 1.160 38 D CA -0.413 53.480 54.000 -0.179 0.000 0.858 38 D CB 3.110 43.845 40.800 -0.107 0.000 1.610 38 D HN 0.300 nan 8.370 nan 0.000 0.481 39 L N 1.948 123.125 121.223 -0.076 0.000 2.292 39 L HA 0.445 4.786 4.340 0.000 0.000 0.284 39 L C -0.246 176.616 176.870 -0.014 0.000 1.065 39 L CA -0.521 54.291 54.840 -0.047 0.000 0.806 39 L CB 0.874 42.901 42.059 -0.054 0.000 1.175 39 L HN 0.137 nan 8.230 nan 0.000 0.431 40 L N 3.986 125.216 121.223 0.012 0.000 2.346 40 L HA 0.557 4.897 4.340 0.000 0.000 0.274 40 L C -0.324 176.561 176.870 0.024 0.000 1.007 40 L CA -0.681 54.166 54.840 0.011 0.000 0.818 40 L CB 1.954 44.011 42.059 -0.004 0.000 1.284 40 L HN 0.517 nan 8.230 nan 0.000 0.424 41 K N 3.051 123.430 120.400 -0.035 0.000 2.413 41 K HA 0.279 4.599 4.320 0.000 0.000 0.257 41 K C -0.369 176.127 176.600 -0.173 0.000 0.946 41 K CA -0.531 55.636 56.287 -0.199 0.000 0.823 41 K CB 0.860 33.290 32.500 -0.117 0.000 1.109 41 K HN 0.633 nan 8.250 nan 0.000 0.427 42 N N 3.189 121.755 118.700 -0.223 0.000 2.708 42 N HA -0.237 4.503 4.740 0.000 0.000 0.251 42 N C 0.584 176.054 175.510 -0.067 0.000 1.017 42 N CA 1.626 54.602 53.050 -0.123 0.000 0.742 42 N CB -1.206 37.219 38.487 -0.103 0.000 0.943 42 N HN 1.115 nan 8.380 nan 0.000 0.539 43 G N -1.343 107.424 108.800 -0.055 0.000 2.199 43 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 43 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 43 G C -0.142 174.741 174.900 -0.028 0.000 0.982 43 G CA 0.567 45.648 45.100 -0.031 0.000 0.632 43 G HN 0.541 nan 8.290 nan 0.000 0.529 44 E N 0.246 120.427 120.200 -0.033 0.000 2.204 44 E HA 0.448 4.798 4.350 0.000 0.000 0.276 44 E C 0.545 177.135 176.600 -0.017 0.000 0.974 44 E CA -0.963 55.423 56.400 -0.023 0.000 0.815 44 E CB 1.194 30.882 29.700 -0.020 0.000 1.119 44 E HN 0.348 nan 8.360 nan 0.000 0.393 45 R N 3.384 123.875 120.500 -0.015 0.000 2.522 45 R HA 0.069 4.409 4.340 0.000 0.000 0.284 45 R C -0.519 175.780 176.300 -0.003 0.000 1.032 45 R CA -0.055 56.037 56.100 -0.014 0.000 1.049 45 R CB 0.177 30.466 30.300 -0.018 0.000 0.956 45 R HN 0.464 nan 8.270 nan 0.000 0.422 46 I N 4.235 124.807 120.570 0.004 0.000 2.441 46 I HA 0.000 4.170 4.170 0.000 0.000 0.287 46 I C 1.376 177.497 176.117 0.006 0.000 1.049 46 I CA 0.114 61.422 61.300 0.014 0.000 1.381 46 I CB 1.509 39.524 38.000 0.024 0.000 1.409 46 I HN 0.766 nan 8.210 nan 0.000 0.523 47 E N 3.922 124.126 120.200 0.007 0.000 2.216 47 E HA -0.018 4.332 4.350 0.000 0.000 0.192 47 E C 0.600 177.201 176.600 0.002 0.000 0.973 47 E CA 0.458 56.861 56.400 0.005 0.000 0.851 47 E CB 0.401 30.103 29.700 0.004 0.000 0.804 47 E HN 0.364 nan 8.360 nan 0.000 0.477 48 K N 1.608 122.006 120.400 -0.004 0.000 2.265 48 K HA 0.191 4.511 4.320 0.000 0.000 0.242 48 K C -1.324 175.254 176.600 -0.038 0.000 1.137 48 K CA -0.170 56.107 56.287 -0.016 0.000 1.082 48 K CB 0.514 33.006 32.500 -0.013 0.000 1.731 48 K HN -0.172 nan 8.250 nan 0.000 0.392 49 V N 2.820 122.714 119.914 -0.033 0.000 2.448 49 V HA 0.298 4.418 4.120 0.000 0.000 0.295 49 V C -0.028 175.996 176.094 -0.117 0.000 1.025 49 V CA -0.827 61.438 62.300 -0.058 0.000 0.859 49 V CB 1.621 33.466 31.823 0.037 0.000 0.988 49 V HN 0.577 nan 8.190 nan 0.000 0.431 50 E N 2.505 122.475 120.200 -0.383 0.000 2.232 50 E HA 0.683 5.033 4.350 0.000 0.000 0.264 50 E C -1.231 175.034 176.600 -0.558 0.000 0.973 50 E CA -0.671 55.422 56.400 -0.512 0.000 0.849 50 E CB 2.282 31.557 29.700 -0.708 0.000 1.198 50 E HN 0.975 nan 8.360 nan 0.000 0.407 51 H N -2.639 116.172 119.070 -0.431 0.000 3.008 51 H HA 0.430 4.986 4.556 0.000 0.000 0.354 51 H C -0.882 174.390 175.328 -0.094 0.000 1.252 51 H CA -1.000 54.803 56.048 -0.408 0.000 1.117 51 H CB 0.805 29.906 29.762 -1.102 0.000 1.857 51 H HN 0.386 nan 8.280 nan 0.000 0.547 52 S N 0.386 116.119 115.700 0.055 0.000 2.645 52 S HA 0.215 4.685 4.470 0.000 0.000 0.266 52 S C -0.397 174.236 174.600 0.054 0.000 1.258 52 S CA -0.884 57.362 58.200 0.077 0.000 0.990 52 S CB 0.638 63.940 63.200 0.169 0.000 0.967 52 S HN 0.665 nan 8.310 nan 0.000 0.556 53 D N 0.625 121.045 120.400 0.033 0.000 2.302 53 D HA 0.235 4.875 4.640 0.000 0.000 0.248 53 D C -0.030 176.298 176.300 0.046 0.000 1.094 53 D CA -0.434 53.587 54.000 0.036 0.000 0.897 53 D CB 0.736 41.541 40.800 0.009 0.000 1.200 53 D HN 0.443 nan 8.370 nan 0.000 0.429 54 L N 1.728 122.985 121.223 0.056 0.000 2.513 54 L HA 0.099 4.440 4.340 0.000 0.000 0.272 54 L C 0.170 177.038 176.870 -0.004 0.000 1.187 54 L CA 1.035 55.896 54.840 0.034 0.000 0.895 54 L CB 0.276 42.352 42.059 0.029 0.000 1.147 54 L HN 0.255 nan 8.230 nan 0.000 0.483 55 S N 3.681 119.276 115.700 -0.175 0.000 2.720 55 S HA 0.888 5.359 4.470 0.000 0.000 0.287 55 S C -1.192 173.183 174.600 -0.375 0.000 1.168 55 S CA -0.458 57.526 58.200 -0.359 0.000 0.832 55 S CB 0.986 63.829 63.200 -0.594 0.000 1.166 55 S HN 0.533 nan 8.310 nan 0.000 0.493 56 F N -0.779 118.973 119.950 -0.331 0.000 2.668 56 F HA 0.822 5.351 4.527 0.002 0.000 0.309 56 F C -0.413 175.418 175.800 0.052 0.000 1.117 56 F CA -0.880 57.006 58.000 -0.189 0.000 0.951 56 F CB 0.874 39.675 39.000 -0.331 0.000 1.323 56 F HN 0.380 nan 8.300 nan 0.000 0.451 57 S N 0.594 116.482 115.700 0.312 0.000 2.730 57 S HA 0.270 4.741 4.470 0.000 0.000 0.284 57 S C 1.041 175.641 174.600 0.000 0.000 1.153 57 S CA -0.525 57.770 58.200 0.159 0.000 0.995 57 S CB 1.507 64.783 63.200 0.128 0.000 1.058 57 S HN 0.885 nan 8.310 nan 0.000 0.552 58 K N 1.104 121.443 120.400 -0.101 0.000 2.189 58 K HA -0.224 4.096 4.320 0.000 0.000 0.207 58 K C 0.732 177.106 176.600 -0.377 0.000 1.046 58 K CA 2.152 58.298 56.287 -0.235 0.000 0.928 58 K CB -0.259 32.148 32.500 -0.155 0.000 0.720 58 K HN 0.679 nan 8.250 nan 0.000 0.458 59 D N -2.090 118.180 120.400 -0.217 0.000 2.342 59 D HA -0.072 4.568 4.640 0.000 0.000 0.221 59 D C -0.234 176.044 176.300 -0.037 0.000 1.101 59 D CA -0.039 53.862 54.000 -0.164 0.000 0.837 59 D CB -0.574 40.206 40.800 -0.032 0.000 0.938 59 D HN 0.544 nan 8.370 nan 0.000 0.508 60 W N 0.103 121.386 121.300 -0.030 0.000 1.628 60 W HA -0.297 4.363 4.660 -0.001 0.000 0.245 60 W C 0.533 176.846 176.519 -0.343 0.000 0.995 60 W CA 0.506 57.722 57.345 -0.215 0.000 0.424 60 W CB -2.372 26.907 29.460 -0.302 0.000 2.004 60 W HN 0.202 nan 8.180 nan 0.000 1.271 61 S N 0.618 116.318 115.700 -0.001 0.000 2.592 61 S HA 0.597 5.067 4.470 0.000 0.000 0.271 61 S C -0.246 174.187 174.600 -0.279 0.000 1.326 61 S CA -0.547 57.590 58.200 -0.105 0.000 1.024 61 S CB 0.954 64.164 63.200 0.017 0.000 0.921 61 S HN 0.054 nan 8.310 nan 0.000 0.527 62 F N 1.421 121.144 119.950 -0.379 0.000 2.378 62 F HA 0.585 5.112 4.527 0.000 0.000 0.325 62 F C 0.099 175.530 175.800 -0.616 0.000 1.097 62 F CA -0.705 56.923 58.000 -0.620 0.000 1.079 62 F CB 1.075 39.403 39.000 -1.122 0.000 1.240 62 F HN 0.741 nan 8.300 nan 0.000 0.519 63 Y N -0.098 120.169 120.300 -0.055 0.000 2.534 63 Y HA 0.837 5.386 4.550 -0.000 0.000 0.345 63 Y C -1.998 174.037 175.900 0.226 0.000 1.031 63 Y CA -1.795 56.331 58.100 0.042 0.000 1.022 63 Y CB 1.098 39.552 38.460 -0.010 0.000 1.292 63 Y HN 0.447 nan 8.280 nan 0.000 0.459 64 L N 3.832 125.313 121.223 0.431 0.000 2.409 64 L HA 0.570 4.910 4.340 0.000 0.000 0.262 64 L C -1.563 175.593 176.870 0.477 0.000 0.992 64 L CA -1.130 53.960 54.840 0.417 0.000 0.817 64 L CB 2.565 44.888 42.059 0.441 0.000 1.350 64 L HN 0.752 nan 8.230 nan 0.000 0.411 65 L N 1.976 123.490 121.223 0.485 0.000 2.313 65 L HA 0.565 4.905 4.340 0.000 0.000 0.283 65 L C -1.458 175.644 176.870 0.386 0.000 1.013 65 L CA 0.062 55.217 54.840 0.526 0.000 0.816 65 L CB 1.061 43.372 42.059 0.419 0.000 1.236 65 L HN 0.283 nan 8.230 nan 0.000 0.419 66 Y N 5.187 125.669 120.300 0.304 0.000 2.409 66 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 66 Y C -0.720 175.313 175.900 0.222 0.000 1.033 66 Y CA -0.126 58.100 58.100 0.211 0.000 1.094 66 Y CB 1.698 40.202 38.460 0.073 0.000 1.210 66 Y HN 0.611 nan 8.280 nan 0.000 0.456 67 Y N -1.058 119.318 120.300 0.126 0.000 2.604 67 Y HA 0.712 5.262 4.550 -0.000 0.000 0.331 67 Y C -1.161 174.792 175.900 0.088 0.000 1.158 67 Y CA -1.250 56.883 58.100 0.056 0.000 1.056 67 Y CB 1.628 40.116 38.460 0.048 0.000 1.330 67 Y HN 0.533 nan 8.280 nan 0.000 0.457 68 T N 0.996 115.643 114.554 0.156 0.000 2.932 68 T HA 0.274 4.624 4.350 0.000 0.000 0.318 68 T C -1.532 173.149 174.700 -0.031 0.000 1.265 68 T CA -0.651 61.479 62.100 0.051 0.000 1.036 68 T CB 1.691 70.516 68.868 -0.071 0.000 1.209 68 T HN 0.843 nan 8.240 nan 0.000 0.484 69 E N 2.090 122.135 120.200 -0.257 0.000 2.384 69 E HA 0.449 4.799 4.350 0.000 0.000 0.266 69 E C -0.792 175.718 176.600 -0.150 0.000 1.012 69 E CA 0.088 56.113 56.400 -0.625 0.000 0.901 69 E CB 0.359 29.698 29.700 -0.602 0.000 0.967 69 E HN 0.424 nan 8.360 nan 0.000 0.435 70 F N -0.474 119.228 119.950 -0.412 0.000 2.686 70 F HA 0.438 4.966 4.527 0.001 0.000 0.311 70 F C -1.261 174.405 175.800 -0.223 0.000 1.128 70 F CA -1.284 56.542 58.000 -0.290 0.000 0.946 70 F CB 1.190 39.945 39.000 -0.409 0.000 1.336 70 F HN 0.043 nan 8.300 nan 0.000 0.457 71 T N 3.817 118.160 114.554 -0.352 0.000 2.893 71 T HA 0.469 4.819 4.350 0.000 0.000 0.324 71 T C -2.806 171.645 174.700 -0.416 0.000 1.082 71 T CA -1.146 60.698 62.100 -0.426 0.000 0.983 71 T CB 1.002 69.766 68.868 -0.172 0.000 1.005 71 T HN 0.386 nan 8.240 nan 0.000 0.475 72 P HA 0.165 nan 4.420 nan 0.000 0.265 72 P C 0.029 177.352 177.300 0.038 0.000 1.187 72 P CA 0.035 63.024 63.100 -0.185 0.000 0.766 72 P CB 0.411 32.065 31.700 -0.077 0.000 0.820 73 T N -2.048 112.614 114.554 0.180 0.000 2.838 73 T HA 0.306 4.656 4.350 0.000 0.000 0.292 73 T C 0.752 175.537 174.700 0.141 0.000 1.113 73 T CA -0.617 61.556 62.100 0.121 0.000 1.008 73 T CB 1.627 70.555 68.868 0.099 0.000 1.259 73 T HN 0.183 nan 8.240 nan 0.000 0.520 74 E N 0.178 120.431 120.200 0.088 0.000 2.208 74 E HA -0.065 4.285 4.350 0.000 0.000 0.193 74 E C 1.783 178.428 176.600 0.074 0.000 0.988 74 E CA 0.892 57.336 56.400 0.073 0.000 0.828 74 E CB 0.072 29.797 29.700 0.042 0.000 0.763 74 E HN 0.758 nan 8.360 nan 0.000 0.478 75 K N 0.353 120.796 120.400 0.071 0.000 2.242 75 K HA -0.006 4.314 4.320 0.000 0.000 0.200 75 K C -0.101 176.527 176.600 0.047 0.000 1.050 75 K CA 0.255 56.571 56.287 0.049 0.000 0.981 75 K CB 0.232 32.751 32.500 0.031 0.000 0.795 75 K HN -0.164 nan 8.250 nan 0.000 0.477 76 D N 3.260 123.706 120.400 0.076 0.000 2.350 76 D HA 0.019 4.660 4.640 0.000 0.000 0.249 76 D C -0.426 175.864 176.300 -0.017 0.000 1.119 76 D CA 0.142 54.133 54.000 -0.017 0.000 0.886 76 D CB 1.375 42.172 40.800 -0.004 0.000 1.195 76 D HN 0.398 nan 8.370 nan 0.000 0.437 77 E N 1.458 121.551 120.200 -0.178 0.000 2.183 77 E HA 0.439 4.789 4.350 0.000 0.000 0.271 77 E C -1.185 175.264 176.600 -0.251 0.000 0.919 77 E CA -0.808 55.562 56.400 -0.051 0.000 0.781 77 E CB 1.186 30.898 29.700 0.019 0.000 1.140 77 E HN 0.282 nan 8.360 nan 0.000 0.402 78 Y N 1.080 121.548 120.300 0.280 0.000 2.468 78 Y HA 0.739 5.289 4.550 0.000 0.000 0.342 78 Y C 0.107 176.103 175.900 0.161 0.000 1.021 78 Y CA -0.588 57.615 58.100 0.171 0.000 1.079 78 Y CB 2.492 40.995 38.460 0.072 0.000 1.226 78 Y HN 0.851 nan 8.280 nan 0.000 0.460 79 A N 0.564 123.511 122.820 0.211 0.000 2.599 79 A HA 0.677 4.997 4.320 0.000 0.000 0.290 79 A C -1.926 175.691 177.584 0.054 0.000 1.101 79 A CA -0.743 51.373 52.037 0.131 0.000 0.674 79 A CB 1.116 20.170 19.000 0.089 0.000 1.277 79 A HN 0.814 nan 8.150 nan 0.000 0.419 80 c N 0.598 119.218 118.600 0.033 0.000 2.408 80 c HA 0.837 5.407 4.570 0.000 0.000 0.321 80 c C -0.040 174.030 174.090 -0.033 0.000 1.245 80 c CA -0.452 55.864 56.329 -0.022 0.000 1.523 80 c CB 0.578 43.077 42.510 -0.019 0.000 2.178 80 c HN 0.917 nan 8.230 nan 0.000 0.488 81 R N 4.444 124.902 120.500 -0.070 0.000 2.387 81 R HA 0.803 5.143 4.340 0.000 0.000 0.314 81 R C -1.679 174.551 176.300 -0.116 0.000 0.958 81 R CA -0.308 55.749 56.100 -0.071 0.000 0.846 81 R CB 1.322 31.584 30.300 -0.064 0.000 1.147 81 R HN 0.639 nan 8.270 nan 0.000 0.447 82 V N 4.547 124.400 119.914 -0.102 0.000 2.638 82 V HA 0.402 4.522 4.120 0.000 0.000 0.306 82 V C -0.633 175.404 176.094 -0.095 0.000 1.052 82 V CA -0.882 61.335 62.300 -0.139 0.000 0.885 82 V CB 1.944 33.673 31.823 -0.156 0.000 0.999 82 V HN 0.863 nan 8.190 nan 0.000 0.424 83 N N 2.538 121.178 118.700 -0.099 0.000 2.269 83 N HA 0.550 5.290 4.740 0.000 0.000 0.304 83 N C -1.710 173.794 175.510 -0.010 0.000 1.072 83 N CA -0.465 52.556 53.050 -0.049 0.000 0.802 83 N CB 1.767 40.220 38.487 -0.056 0.000 1.348 83 N HN 0.908 nan 8.380 nan 0.000 0.484 84 H N 2.056 121.070 119.070 -0.094 0.000 3.068 84 H HA 0.038 4.593 4.556 -0.001 0.000 0.342 84 H C -0.105 175.205 175.328 -0.030 0.000 1.284 84 H CA -0.463 55.537 56.048 -0.081 0.000 1.181 84 H CB 1.879 31.579 29.762 -0.103 0.000 1.898 84 H HN 0.355 nan 8.280 nan 0.000 0.540 85 V N 3.180 122.731 119.914 -0.605 0.000 2.568 85 V HA -0.227 3.893 4.120 0.000 0.000 0.253 85 V C 2.124 178.175 176.094 -0.070 0.000 1.072 85 V CA 3.114 65.244 62.300 -0.282 0.000 1.084 85 V CB -0.597 31.057 31.823 -0.282 0.000 0.676 85 V HN 0.904 nan 8.190 nan 0.000 0.469 86 T N -1.781 112.842 114.554 0.115 0.000 3.035 86 T HA 0.084 4.434 4.350 0.000 0.000 0.268 86 T C 0.668 175.439 174.700 0.118 0.000 1.109 86 T CA 0.396 62.608 62.100 0.186 0.000 1.119 86 T CB -0.433 68.615 68.868 0.301 0.000 0.900 86 T HN 0.389 nan 8.240 nan 0.000 0.503 87 L N 2.722 124.007 121.223 0.103 0.000 2.264 87 L HA 0.397 4.737 4.340 0.000 0.000 0.289 87 L C 1.553 178.438 176.870 0.024 0.000 1.044 87 L CA -0.627 54.247 54.840 0.057 0.000 0.807 87 L CB 1.483 43.572 42.059 0.050 0.000 1.192 87 L HN 0.189 nan 8.230 nan 0.000 0.425 88 S N 1.560 117.272 115.700 0.019 0.000 2.489 88 S HA 0.042 4.512 4.470 0.000 0.000 0.228 88 S C 0.542 175.143 174.600 0.001 0.000 0.995 88 S CA 0.020 58.225 58.200 0.008 0.000 0.934 88 S CB 0.075 63.281 63.200 0.010 0.000 0.771 88 S HN 0.694 nan 8.310 nan 0.000 0.522 89 Q N 0.615 120.417 119.800 0.002 0.000 2.456 89 Q HA 0.542 4.882 4.340 0.000 0.000 0.283 89 Q C -3.319 172.677 176.000 -0.006 0.000 1.084 89 Q CA -2.638 53.163 55.803 -0.004 0.000 0.801 89 Q CB 0.525 29.262 28.738 -0.002 0.000 1.434 89 Q HN 0.030 nan 8.270 nan 0.000 0.419 90 P HA 0.030 nan 4.420 nan 0.000 0.266 90 P C -0.819 176.472 177.300 -0.015 0.000 1.195 90 P CA 0.119 63.206 63.100 -0.022 0.000 0.768 90 P CB 0.437 32.119 31.700 -0.030 0.000 0.838 91 K N 3.290 123.679 120.400 -0.019 0.000 2.292 91 K HA 0.503 4.823 4.320 0.000 0.000 0.257 91 K C -1.076 175.517 176.600 -0.012 0.000 0.940 91 K CA -0.442 55.839 56.287 -0.009 0.000 0.811 91 K CB 0.740 33.236 32.500 -0.006 0.000 1.120 91 K HN 0.311 nan 8.250 nan 0.000 0.428 92 I N 5.142 125.713 120.570 0.001 0.000 2.362 92 I HA 0.275 4.445 4.170 0.000 0.000 0.289 92 I C -0.807 175.328 176.117 0.030 0.000 0.994 92 I CA -1.254 60.051 61.300 0.009 0.000 1.158 92 I CB 1.805 39.811 38.000 0.010 0.000 1.315 92 I HN 0.380 nan 8.210 nan 0.000 0.451 93 V N 6.825 126.766 119.914 0.044 0.000 2.384 93 V HA 0.309 4.429 4.120 0.000 0.000 0.287 93 V C 0.133 176.292 176.094 0.108 0.000 1.020 93 V CA -0.883 61.461 62.300 0.073 0.000 0.850 93 V CB 1.651 33.522 31.823 0.081 0.000 0.987 93 V HN 0.661 nan 8.190 nan 0.000 0.436 94 K N 3.259 123.730 120.400 0.119 0.000 2.174 94 K HA 0.260 4.580 4.320 0.000 0.000 0.275 94 K C -0.570 176.182 176.600 0.254 0.000 1.015 94 K CA -0.509 55.879 56.287 0.169 0.000 0.933 94 K CB 1.190 33.764 32.500 0.124 0.000 1.025 94 K HN 0.660 nan 8.250 nan 0.000 0.463 95 W N 3.914 125.278 121.300 0.107 0.000 2.308 95 W HA 0.022 4.681 4.660 -0.000 0.000 0.324 95 W C -0.498 176.098 176.519 0.128 0.000 1.387 95 W CA 0.034 57.456 57.345 0.128 0.000 1.250 95 W CB 0.274 29.833 29.460 0.165 0.000 1.257 95 W HN 0.450 nan 8.180 nan 0.000 0.554 96 D N 6.051 126.313 120.400 -0.230 0.000 2.505 96 D HA 0.182 4.822 4.640 0.000 0.000 0.250 96 D C 1.016 177.005 176.300 -0.520 0.000 1.164 96 D CA -0.546 53.274 54.000 -0.300 0.000 0.870 96 D CB 1.086 41.834 40.800 -0.086 0.000 1.160 96 D HN 0.636 nan 8.370 nan 0.000 0.549 97 R N 1.900 121.955 120.500 -0.742 0.000 2.299 97 R HA 0.120 4.460 4.340 0.000 0.000 0.197 97 R C -0.522 175.631 176.300 -0.245 0.000 0.971 97 R CA 0.185 55.894 56.100 -0.652 0.000 1.030 97 R CB 0.347 30.165 30.300 -0.803 0.000 0.932 97 R HN 0.099 nan 8.270 nan 0.000 0.477 98 D N 1.776 122.062 120.400 -0.189 0.000 2.525 98 D HA 0.150 4.790 4.640 0.000 0.000 0.229 98 D C 0.557 176.825 176.300 -0.054 0.000 1.202 98 D CA 0.019 53.963 54.000 -0.094 0.000 0.828 98 D CB 0.327 41.077 40.800 -0.084 0.000 1.008 98 D HN 0.285 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.575 119.600 -0.041 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 99 M CB 0.000 32.606 32.600 0.010 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411