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 2v2w_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 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 1 I N 1.899 122.460 120.570 -0.017 0.000 2.775 1 I HA 0.030 4.385 4.170 0.308 0.000 0.290 1 I C -0.256 175.898 176.117 0.062 0.000 1.203 1 I CA 0.854 62.144 61.300 -0.016 0.000 1.433 1 I CB 0.477 38.404 38.000 -0.121 0.000 1.354 1 I HN 0.522 nan 8.210 nan 0.000 0.579 2 Q N 6.753 126.611 119.800 0.096 0.000 2.271 2 Q HA 0.522 5.047 4.340 0.308 0.000 0.268 2 Q C -1.298 174.817 176.000 0.191 0.000 1.021 2 Q CA -0.870 55.044 55.803 0.185 0.000 0.802 2 Q CB 2.652 31.477 28.738 0.146 0.000 1.282 2 Q HN 0.550 nan 8.270 nan 0.000 0.431 3 R N 0.877 121.541 120.500 0.274 0.000 2.621 3 R HA 0.518 5.043 4.340 0.308 0.000 0.292 3 R C -0.768 175.658 176.300 0.211 0.000 0.969 3 R CA -0.680 55.546 56.100 0.210 0.000 0.887 3 R CB 1.926 32.336 30.300 0.183 0.000 1.180 3 R HN 0.423 nan 8.270 nan 0.000 0.450 4 T N 4.086 118.723 114.554 0.137 0.000 2.897 4 T HA 0.226 4.761 4.350 0.308 0.000 0.294 4 T C -2.063 172.655 174.700 0.030 0.000 1.004 4 T CA -1.295 60.849 62.100 0.073 0.000 1.106 4 T CB 0.771 69.683 68.868 0.073 0.000 0.949 4 T HN 0.348 nan 8.240 nan 0.000 0.520 5 P HA 0.235 nan 4.420 nan 0.000 0.275 5 P C -0.511 176.795 177.300 0.010 0.000 1.227 5 P CA -0.557 62.533 63.100 -0.016 0.000 0.781 5 P CB 0.799 32.325 31.700 -0.290 0.000 0.906 6 K N 2.553 122.988 120.400 0.058 0.000 2.185 6 K HA 0.453 4.958 4.320 0.308 0.000 0.271 6 K C 0.031 176.652 176.600 0.035 0.000 1.013 6 K CA -0.493 55.823 56.287 0.049 0.000 0.943 6 K CB 0.568 33.108 32.500 0.066 0.000 0.998 6 K HN 0.405 nan 8.250 nan 0.000 0.468 7 I N 2.547 123.151 120.570 0.057 0.000 2.498 7 I HA 0.245 4.601 4.170 0.308 0.000 0.290 7 I C -0.512 175.697 176.117 0.154 0.000 1.032 7 I CA -0.557 60.791 61.300 0.080 0.000 1.073 7 I CB 1.641 39.668 38.000 0.045 0.000 1.251 7 I HN 0.580 nan 8.210 nan 0.000 0.426 8 Q N 4.687 124.641 119.800 0.257 0.000 2.323 8 Q HA 0.668 5.193 4.340 0.308 0.000 0.271 8 Q C -1.265 175.014 176.000 0.466 0.000 1.048 8 Q CA -0.782 55.224 55.803 0.339 0.000 0.792 8 Q CB 3.611 32.552 28.738 0.339 0.000 1.280 8 Q HN 0.423 nan 8.270 nan 0.000 0.441 9 V N 3.123 123.291 119.914 0.424 0.000 2.495 9 V HA 0.676 4.981 4.120 0.308 0.000 0.298 9 V C -0.990 175.425 176.094 0.535 0.000 1.031 9 V CA -0.750 61.752 62.300 0.337 0.000 0.871 9 V CB 0.447 32.417 31.823 0.245 0.000 0.988 9 V HN 0.779 nan 8.190 nan 0.000 0.432 10 Y N 1.309 121.700 120.300 0.150 0.000 2.702 10 Y HA 0.723 5.443 4.550 0.282 0.000 0.336 10 Y C -0.385 175.530 175.900 0.025 0.000 1.203 10 Y CA -1.273 56.973 58.100 0.244 0.000 1.072 10 Y CB 0.800 39.386 38.460 0.210 0.000 1.327 10 Y HN 0.591 nan 8.280 nan 0.000 0.456 11 S N 1.142 117.029 115.700 0.313 0.000 2.578 11 S HA 0.424 5.079 4.470 0.308 0.000 0.283 11 S C 0.846 175.579 174.600 0.222 0.000 1.195 11 S CA -0.485 57.817 58.200 0.170 0.000 1.050 11 S CB 2.111 65.550 63.200 0.398 0.000 1.012 11 S HN 1.022 nan 8.310 nan 0.000 0.511 12 R N 0.933 121.508 120.500 0.124 0.000 2.083 12 R HA -0.090 4.435 4.340 0.308 0.000 0.237 12 R C 0.191 176.415 176.300 -0.127 0.000 1.137 12 R CA 1.332 57.421 56.100 -0.017 0.000 0.951 12 R CB -0.183 30.061 30.300 -0.094 0.000 0.851 12 R HN 0.781 nan 8.270 nan 0.000 0.434 13 H N -0.488 118.692 119.070 0.183 0.000 2.616 13 H HA 0.319 5.065 4.556 0.316 0.000 0.353 13 H C -2.295 173.137 175.328 0.174 0.000 1.170 13 H CA -2.602 53.534 56.048 0.146 0.000 1.212 13 H CB 1.357 31.187 29.762 0.113 0.000 1.653 13 H HN 0.041 nan 8.280 nan 0.000 0.537 14 P HA -0.006 nan 4.420 nan 0.000 0.262 14 P C -0.614 176.817 177.300 0.218 0.000 1.182 14 P CA 0.090 63.317 63.100 0.212 0.000 0.761 14 P CB 0.310 32.097 31.700 0.145 0.000 0.795 15 A N 3.941 126.917 122.820 0.260 0.000 2.450 15 A HA 0.214 4.719 4.320 0.308 0.000 0.255 15 A C 0.097 177.763 177.584 0.137 0.000 1.096 15 A CA 0.116 52.311 52.037 0.263 0.000 0.778 15 A CB -0.104 19.178 19.000 0.470 0.000 1.031 15 A HN 0.554 nan 8.150 nan 0.000 0.494 16 E N 2.403 122.647 120.200 0.073 0.000 2.265 16 E HA 0.156 4.691 4.350 0.308 0.000 0.262 16 E C -1.150 175.451 176.600 0.001 0.000 0.889 16 E CA -1.035 55.384 56.400 0.032 0.000 0.789 16 E CB 1.249 30.956 29.700 0.013 0.000 1.221 16 E HN 0.701 nan 8.360 nan 0.000 0.414 17 N N 1.205 119.914 118.700 0.016 0.000 2.357 17 N HA 0.003 4.928 4.740 0.308 0.000 0.257 17 N C 1.113 176.611 175.510 -0.021 0.000 1.250 17 N CA 1.559 54.612 53.050 0.006 0.000 0.862 17 N CB 0.814 39.316 38.487 0.024 0.000 1.066 17 N HN 0.940 nan 8.380 nan 0.000 0.468 18 G N 1.146 109.922 108.800 -0.040 0.000 2.184 18 G HA2 -0.310 3.835 3.960 0.308 0.000 0.264 18 G HA3 -0.310 3.835 3.960 0.308 0.000 0.264 18 G C -0.152 174.706 174.900 -0.070 0.000 0.975 18 G CA 0.332 45.404 45.100 -0.048 0.000 0.642 18 G HN 0.574 nan 8.290 nan 0.000 0.536 19 K N 1.016 121.360 120.400 -0.094 0.000 2.221 19 K HA 0.565 5.070 4.320 0.308 0.000 0.258 19 K C 0.543 177.047 176.600 -0.160 0.000 0.944 19 K CA -0.032 56.193 56.287 -0.104 0.000 0.823 19 K CB 1.806 34.260 32.500 -0.078 0.000 1.113 19 K HN 0.377 nan 8.250 nan 0.000 0.431 20 S N 2.274 117.886 115.700 -0.145 0.000 2.572 20 S HA 0.208 4.863 4.470 0.308 0.000 0.279 20 S C 0.073 174.580 174.600 -0.155 0.000 1.341 20 S CA -0.394 57.700 58.200 -0.176 0.000 1.043 20 S CB 0.674 63.794 63.200 -0.134 0.000 0.887 20 S HN 0.703 nan 8.310 nan 0.000 0.516 21 N N -0.222 118.371 118.700 -0.179 0.000 3.364 21 N HA 0.535 5.460 4.740 0.308 0.000 0.294 21 N C -2.180 173.375 175.510 0.076 0.000 1.562 21 N CA -0.750 52.329 53.050 0.049 0.000 0.862 21 N CB 1.036 39.502 38.487 -0.033 0.000 1.691 21 N HN 0.597 nan 8.380 nan 0.000 0.572 22 F N 0.831 120.951 119.950 0.283 0.000 2.540 22 F HA 0.510 5.229 4.527 0.321 0.000 0.317 22 F C -0.134 175.632 175.800 -0.056 0.000 1.104 22 F CA -0.756 57.338 58.000 0.156 0.000 0.913 22 F CB 1.646 40.667 39.000 0.035 0.000 1.170 22 F HN 0.232 nan 8.300 nan 0.000 0.450 23 L N 4.766 125.772 121.223 -0.361 0.000 2.275 23 L HA 0.552 5.077 4.340 0.308 0.000 0.288 23 L C -0.987 175.623 176.870 -0.434 0.000 1.046 23 L CA -0.140 54.154 54.840 -0.909 0.000 0.805 23 L CB 0.445 41.486 42.059 -1.696 0.000 1.193 23 L HN 0.453 nan 8.230 nan 0.000 0.426 24 N N 3.649 122.045 118.700 -0.508 0.000 2.314 24 N HA 0.420 5.345 4.740 0.308 0.000 0.304 24 N C -1.501 173.780 175.510 -0.381 0.000 1.073 24 N CA -0.336 52.442 53.050 -0.453 0.000 0.822 24 N CB 1.895 39.827 38.487 -0.924 0.000 1.280 24 N HN 0.645 nan 8.380 nan 0.000 0.489 25 c N 3.458 122.013 118.600 -0.075 0.000 2.316 25 c HA 0.418 5.173 4.570 0.308 0.000 0.324 25 c C -0.946 173.319 174.090 0.292 0.000 1.226 25 c CA -0.753 55.625 56.329 0.082 0.000 1.450 25 c CB -1.259 41.279 42.510 0.047 0.000 2.123 25 c HN 0.661 nan 8.230 nan 0.000 0.454 26 Y N 6.641 127.093 120.300 0.252 0.000 2.367 26 Y HA 0.560 5.205 4.550 0.158 0.000 0.342 26 Y C -0.000 176.066 175.900 0.277 0.000 0.979 26 Y CA -0.495 57.800 58.100 0.325 0.000 1.161 26 Y CB 1.147 39.863 38.460 0.426 0.000 1.155 26 Y HN 0.658 nan 8.280 nan 0.000 0.503 27 V N 3.663 123.539 119.914 -0.063 0.000 2.459 27 V HA 0.942 5.247 4.120 0.308 0.000 0.295 27 V C -0.535 175.529 176.094 -0.050 0.000 1.029 27 V CA -0.288 61.972 62.300 -0.066 0.000 0.874 27 V CB 0.922 32.686 31.823 -0.098 0.000 0.985 27 V HN 0.838 nan 8.190 nan 0.000 0.438 28 S N 1.751 117.479 115.700 0.046 0.000 2.625 28 S HA 0.845 5.500 4.470 0.308 0.000 0.271 28 S C 0.615 175.351 174.600 0.225 0.000 1.161 28 S CA -0.009 58.252 58.200 0.102 0.000 0.820 28 S CB 1.192 64.275 63.200 -0.195 0.000 1.137 28 S HN 2.635 nan 8.310 nan 0.000 0.470 29 G N 0.311 109.185 108.800 0.124 0.000 2.153 29 G HA2 -0.198 3.947 3.960 0.308 0.000 0.252 29 G HA3 -0.198 3.947 3.960 0.308 0.000 0.252 29 G C -0.211 174.778 174.900 0.148 0.000 0.994 29 G CA 0.651 45.814 45.100 0.105 0.000 0.698 29 G HN 1.675 nan 8.290 nan 0.000 0.521 30 F N -0.623 119.377 119.950 0.084 0.000 2.440 30 F HA 0.911 5.617 4.527 0.299 0.000 0.328 30 F C 0.078 176.051 175.800 0.288 0.000 1.070 30 F CA -1.803 56.225 58.000 0.047 0.000 1.011 30 F CB 1.436 40.288 39.000 -0.246 0.000 1.226 30 F HN 0.183 nan 8.300 nan 0.000 0.491 31 H N 1.376 120.692 119.070 0.411 0.000 3.123 31 H HA 0.309 5.050 4.556 0.308 0.000 0.346 31 H C -3.000 172.613 175.328 0.475 0.000 1.138 31 H CA -1.436 54.876 56.048 0.440 0.000 1.273 31 H CB 3.005 32.892 29.762 0.207 0.000 1.926 31 H HN 0.477 nan 8.280 nan 0.000 0.524 32 P HA 0.024 nan 4.420 nan 0.000 0.286 32 P C 0.660 178.100 177.300 0.234 0.000 1.293 32 P CA -0.060 63.186 63.100 0.244 0.000 0.770 32 P CB 0.804 32.599 31.700 0.158 0.000 1.206 33 S N -2.669 112.929 115.700 -0.170 0.000 2.496 33 S HA 0.002 4.657 4.470 0.308 0.000 0.224 33 S C 0.450 175.047 174.600 -0.005 0.000 0.996 33 S CA 0.089 58.048 58.200 -0.402 0.000 0.927 33 S CB -0.802 61.679 63.200 -1.197 0.000 0.774 33 S HN 0.287 nan 8.310 nan 0.000 0.524 34 D N 1.761 122.159 120.400 -0.003 0.000 2.417 34 D HA 0.462 5.287 4.640 0.308 0.000 0.250 34 D C -0.488 175.840 176.300 0.046 0.000 1.166 34 D CA 0.472 54.465 54.000 -0.012 0.000 0.881 34 D CB 0.808 41.576 40.800 -0.054 0.000 1.164 34 D HN 0.422 nan 8.370 nan 0.000 0.467 35 I N 0.856 121.414 120.570 -0.020 0.000 2.841 35 I HA 0.172 4.528 4.170 0.308 0.000 0.298 35 I C -1.308 174.726 176.117 -0.138 0.000 1.304 35 I CA -0.691 60.553 61.300 -0.094 0.000 1.019 35 I CB 1.891 39.674 38.000 -0.362 0.000 1.282 35 I HN 0.153 nan 8.210 nan 0.000 0.432 36 E N 6.085 126.183 120.200 -0.170 0.000 2.176 36 E HA 0.597 5.132 4.350 0.308 0.000 0.267 36 E C -1.511 174.907 176.600 -0.303 0.000 0.893 36 E CA -0.808 55.478 56.400 -0.189 0.000 0.761 36 E CB 2.788 32.413 29.700 -0.124 0.000 1.133 36 E HN 0.231 nan 8.360 nan 0.000 0.409 37 V N 3.198 122.832 119.914 -0.467 0.000 2.525 37 V HA 0.278 4.583 4.120 0.308 0.000 0.299 37 V C -0.846 174.974 176.094 -0.457 0.000 1.034 37 V CA -0.907 61.020 62.300 -0.623 0.000 0.863 37 V CB 1.860 32.916 31.823 -1.279 0.000 0.999 37 V HN 0.678 nan 8.190 nan 0.000 0.423 38 D N 4.130 124.374 120.400 -0.261 0.000 2.350 38 D HA 0.616 5.441 4.640 0.308 0.000 0.245 38 D C -0.591 175.645 176.300 -0.107 0.000 1.036 38 D CA -0.306 53.606 54.000 -0.145 0.000 0.848 38 D CB 2.904 43.650 40.800 -0.091 0.000 1.307 38 D HN 0.303 nan 8.370 nan 0.000 0.469 39 L N 1.668 122.853 121.223 -0.063 0.000 2.309 39 L HA 0.473 4.998 4.340 0.308 0.000 0.282 39 L C -0.246 176.625 176.870 0.001 0.000 1.036 39 L CA -0.711 54.107 54.840 -0.037 0.000 0.806 39 L CB 1.102 43.129 42.059 -0.053 0.000 1.220 39 L HN 0.112 nan 8.230 nan 0.000 0.429 40 L N 3.672 124.913 121.223 0.030 0.000 2.346 40 L HA 0.546 5.071 4.340 0.308 0.000 0.276 40 L C -0.306 176.586 176.870 0.036 0.000 1.006 40 L CA -0.642 54.213 54.840 0.024 0.000 0.817 40 L CB 1.983 44.045 42.059 0.006 0.000 1.272 40 L HN 0.523 nan 8.230 nan 0.000 0.421 41 K N 3.471 123.848 120.400 -0.039 0.000 2.394 41 K HA 0.269 4.774 4.320 0.308 0.000 0.260 41 K C -0.400 176.081 176.600 -0.199 0.000 0.967 41 K CA -0.486 55.648 56.287 -0.254 0.000 0.855 41 K CB 0.737 33.158 32.500 -0.131 0.000 1.101 41 K HN 0.647 nan 8.250 nan 0.000 0.433 42 N N 3.268 121.824 118.700 -0.239 0.000 2.727 42 N HA -0.227 4.698 4.740 0.308 0.000 0.249 42 N C 0.557 176.026 175.510 -0.068 0.000 1.048 42 N CA 1.522 54.496 53.050 -0.127 0.000 0.714 42 N CB -1.191 37.231 38.487 -0.108 0.000 0.959 42 N HN 1.121 nan 8.380 nan 0.000 0.544 43 G N -2.680 106.087 108.800 -0.054 0.000 2.225 43 G HA2 -0.245 3.900 3.960 0.308 0.000 0.254 43 G HA3 -0.245 3.900 3.960 0.308 0.000 0.254 43 G C 0.009 174.894 174.900 -0.025 0.000 0.988 43 G CA 1.220 46.302 45.100 -0.029 0.000 0.625 43 G HN 1.051 nan 8.290 nan 0.000 0.527 44 E N 0.414 120.596 120.200 -0.030 0.000 2.179 44 E HA 0.771 5.306 4.350 0.308 0.000 0.275 44 E C 0.219 176.812 176.600 -0.012 0.000 0.945 44 E CA -0.194 56.194 56.400 -0.020 0.000 0.792 44 E CB 0.770 nan 29.700 nan 0.000 1.125 44 E HN 0.741 nan 8.360 nan 0.000 0.397 45 R N 1.824 122.318 120.500 -0.010 0.000 2.502 45 R HA 0.133 4.658 4.340 0.308 0.000 0.292 45 R C -0.253 176.050 176.300 0.004 0.000 0.998 45 R CA 0.058 56.154 56.100 -0.007 0.000 1.056 45 R CB -0.214 30.078 30.300 -0.012 0.000 0.939 45 R HN 0.658 nan 8.270 nan 0.000 0.411 46 I N 4.180 124.757 120.570 0.012 0.000 2.441 46 I HA 0.072 4.427 4.170 0.308 0.000 0.287 46 I C 1.721 177.845 176.117 0.012 0.000 1.049 46 I CA 0.328 61.641 61.300 0.022 0.000 1.381 46 I CB 1.631 39.653 38.000 0.037 0.000 1.409 46 I HN 0.863 nan 8.210 nan 0.000 0.523 47 E N 6.143 126.350 120.200 0.013 0.000 2.046 47 E HA -0.077 4.458 4.350 0.308 0.000 0.190 47 E C 1.261 177.865 176.600 0.007 0.000 0.982 47 E CA 0.955 57.360 56.400 0.009 0.000 0.800 47 E CB 0.151 nan 29.700 nan 0.000 0.756 47 E HN 0.457 nan 8.360 nan 0.000 0.449 48 K N 1.149 121.552 120.400 0.005 0.000 2.231 48 K HA 0.421 4.926 4.320 0.308 0.000 0.255 48 K C -1.534 175.056 176.600 -0.015 0.000 1.108 48 K CA -0.216 56.069 56.287 -0.003 0.000 0.997 48 K CB 0.285 32.787 32.500 0.002 0.000 1.549 48 K HN 0.181 nan 8.250 nan 0.000 0.419 49 V N 3.590 123.491 119.914 -0.022 0.000 2.540 49 V HA 0.356 4.661 4.120 0.308 0.000 0.302 49 V C -0.079 175.948 176.094 -0.111 0.000 1.035 49 V CA -0.842 61.430 62.300 -0.047 0.000 0.873 49 V CB 1.948 33.786 31.823 0.026 0.000 0.992 49 V HN 0.600 nan 8.190 nan 0.000 0.428 50 E N 2.496 122.477 120.200 -0.366 0.000 2.281 50 E HA 0.765 5.300 4.350 0.308 0.000 0.257 50 E C -1.304 174.874 176.600 -0.704 0.000 0.971 50 E CA -0.832 55.232 56.400 -0.559 0.000 0.839 50 E CB 2.165 31.425 29.700 -0.733 0.000 1.238 50 E HN 0.976 nan 8.360 nan 0.000 0.412 51 H N -2.557 116.159 119.070 -0.591 0.000 3.016 51 H HA 0.441 5.175 4.556 0.296 0.000 0.362 51 H C -0.881 174.349 175.328 -0.163 0.000 1.233 51 H CA -1.079 54.635 56.048 -0.557 0.000 1.124 51 H CB 0.795 29.862 29.762 -1.157 0.000 1.850 51 H HN 0.433 nan 8.280 nan 0.000 0.549 52 S N 0.607 116.381 115.700 0.124 0.000 2.608 52 S HA 0.127 4.783 4.470 0.308 0.000 0.261 52 S C -0.330 174.353 174.600 0.139 0.000 1.314 52 S CA -0.712 57.576 58.200 0.147 0.000 0.992 52 S CB 0.409 63.727 63.200 0.196 0.000 0.935 52 S HN 0.670 nan 8.310 nan 0.000 0.564 53 D N 1.021 121.471 120.400 0.083 0.000 2.351 53 D HA 0.197 5.022 4.640 0.308 0.000 0.251 53 D C 0.116 176.445 176.300 0.050 0.000 1.137 53 D CA -0.376 53.665 54.000 0.068 0.000 0.879 53 D CB 0.687 41.505 40.800 0.031 0.000 1.181 53 D HN 0.493 nan 8.370 nan 0.000 0.448 54 L N 2.243 123.496 121.223 0.050 0.000 2.601 54 L HA 0.016 4.542 4.340 0.308 0.000 0.277 54 L C 0.216 177.075 176.870 -0.019 0.000 1.219 54 L CA 1.095 55.941 54.840 0.009 0.000 0.915 54 L CB 0.143 42.197 42.059 -0.008 0.000 1.160 54 L HN 0.310 nan 8.230 nan 0.000 0.494 55 S N 3.750 119.344 115.700 -0.178 0.000 2.794 55 S HA 0.893 5.548 4.470 0.308 0.000 0.299 55 S C -1.155 173.232 174.600 -0.355 0.000 1.179 55 S CA -0.377 57.625 58.200 -0.330 0.000 0.838 55 S CB 0.920 63.817 63.200 -0.505 0.000 1.206 55 S HN 0.587 nan 8.310 nan 0.000 0.523 56 F N -0.689 119.069 119.950 -0.320 0.000 2.686 56 F HA 0.829 5.550 4.527 0.323 0.000 0.311 56 F C -0.289 175.548 175.800 0.062 0.000 1.128 56 F CA -0.921 56.961 58.000 -0.196 0.000 0.946 56 F CB 0.861 39.659 39.000 -0.335 0.000 1.336 56 F HN 0.403 nan 8.300 nan 0.000 0.457 57 S N -0.262 115.631 115.700 0.322 0.000 2.694 57 S HA 0.523 5.178 4.470 0.308 0.000 0.278 57 S C 1.323 175.930 174.600 0.013 0.000 1.152 57 S CA -0.175 58.125 58.200 0.167 0.000 1.010 57 S CB 1.181 64.456 63.200 0.125 0.000 1.104 57 S HN 0.996 nan 8.310 nan 0.000 0.547 58 K N 0.979 121.320 120.400 -0.099 0.000 2.152 58 K HA -0.168 4.338 4.320 0.308 0.000 0.206 58 K C 1.119 177.465 176.600 -0.423 0.000 1.048 58 K CA 2.032 58.166 56.287 -0.255 0.000 0.933 58 K CB -1.308 nan 32.500 nan 0.000 0.721 58 K HN 0.827 nan 8.250 nan 0.000 0.447 59 D N -3.202 117.055 120.400 -0.238 0.000 2.336 59 D HA -0.042 4.783 4.640 0.308 0.000 0.229 59 D C 0.258 176.513 176.300 -0.074 0.000 1.061 59 D CA 0.101 53.993 54.000 -0.180 0.000 0.875 59 D CB -0.620 40.154 40.800 -0.044 0.000 0.904 59 D HN 0.721 nan 8.370 nan 0.000 0.525 60 W N -0.039 121.229 121.300 -0.053 0.000 1.440 60 W HA -0.283 4.563 4.660 0.310 0.000 0.242 60 W C 0.387 176.685 176.519 -0.369 0.000 0.991 60 W CA 0.445 57.638 57.345 -0.253 0.000 0.407 60 W CB -2.319 26.950 29.460 -0.318 0.000 1.999 60 W HN 0.192 nan 8.180 nan 0.000 1.219 61 S N 0.887 116.575 115.700 -0.020 0.000 2.576 61 S HA 0.565 5.220 4.470 0.308 0.000 0.276 61 S C -0.171 174.261 174.600 -0.280 0.000 1.339 61 S CA -0.580 57.553 58.200 -0.111 0.000 1.039 61 S CB 0.766 63.974 63.200 0.012 0.000 0.902 61 S HN 0.061 nan 8.310 nan 0.000 0.516 62 F N 1.784 121.520 119.950 -0.357 0.000 2.380 62 F HA 0.531 5.229 4.527 0.285 0.000 0.325 62 F C 0.303 175.752 175.800 -0.584 0.000 1.136 62 F CA -0.592 57.044 58.000 -0.606 0.000 1.171 62 F CB 0.653 39.027 39.000 -1.045 0.000 1.230 62 F HN 0.750 nan 8.300 nan 0.000 0.554 63 Y N -0.384 119.898 120.300 -0.029 0.000 2.534 63 Y HA 0.831 5.492 4.550 0.186 0.000 0.345 63 Y C -1.990 174.058 175.900 0.247 0.000 1.031 63 Y CA -1.673 56.480 58.100 0.089 0.000 1.022 63 Y CB 1.218 39.722 38.460 0.075 0.000 1.292 63 Y HN 0.448 nan 8.280 nan 0.000 0.459 64 L N 3.763 125.269 121.223 0.471 0.000 2.445 64 L HA 0.525 5.050 4.340 0.308 0.000 0.262 64 L C -1.644 175.514 176.870 0.480 0.000 0.974 64 L CA -1.102 53.977 54.840 0.399 0.000 0.822 64 L CB 2.582 44.844 42.059 0.339 0.000 1.339 64 L HN 0.741 nan 8.230 nan 0.000 0.409 65 L N 2.385 123.862 121.223 0.423 0.000 2.305 65 L HA 0.526 5.051 4.340 0.308 0.000 0.284 65 L C -1.315 175.728 176.870 0.289 0.000 1.013 65 L CA 0.052 55.166 54.840 0.457 0.000 0.819 65 L CB 0.860 43.157 42.059 0.397 0.000 1.227 65 L HN 0.258 nan 8.230 nan 0.000 0.417 66 Y N 5.469 125.920 120.300 0.251 0.000 2.342 66 Y HA 0.612 5.348 4.550 0.311 0.000 0.334 66 Y C -0.562 175.415 175.900 0.128 0.000 1.067 66 Y CA -0.097 58.078 58.100 0.124 0.000 1.128 66 Y CB 1.365 39.845 38.460 0.033 0.000 1.200 66 Y HN 0.596 nan 8.280 nan 0.000 0.464 67 Y N -0.934 119.443 120.300 0.128 0.000 2.592 67 Y HA 0.747 5.476 4.550 0.298 0.000 0.334 67 Y C -1.036 174.926 175.900 0.103 0.000 1.136 67 Y CA -1.163 56.973 58.100 0.061 0.000 1.042 67 Y CB 1.814 40.297 38.460 0.037 0.000 1.325 67 Y HN 0.528 nan 8.280 nan 0.000 0.457 68 T N 1.039 115.737 114.554 0.239 0.000 2.889 68 T HA 0.305 4.840 4.350 0.308 0.000 0.315 68 T C -1.481 173.230 174.700 0.020 0.000 1.291 68 T CA -0.720 61.460 62.100 0.134 0.000 1.028 68 T CB 1.527 70.385 68.868 -0.017 0.000 1.235 68 T HN 0.809 nan 8.240 nan 0.000 0.491 69 E N 2.108 122.194 120.200 -0.190 0.000 2.392 69 E HA 0.453 4.988 4.350 0.308 0.000 0.264 69 E C -0.718 175.814 176.600 -0.113 0.000 1.024 69 E CA 0.056 56.151 56.400 -0.509 0.000 0.903 69 E CB 0.427 29.844 29.700 -0.471 0.000 0.963 69 E HN 0.420 nan 8.360 nan 0.000 0.432 70 F N -1.136 118.579 119.950 -0.392 0.000 2.654 70 F HA 0.413 5.126 4.527 0.311 0.000 0.308 70 F C -1.235 174.425 175.800 -0.233 0.000 1.108 70 F CA -1.321 56.503 58.000 -0.293 0.000 0.957 70 F CB 1.099 39.834 39.000 -0.442 0.000 1.309 70 F HN 0.057 nan 8.300 nan 0.000 0.446 71 T N 4.791 119.126 114.554 -0.365 0.000 2.821 71 T HA 0.469 5.004 4.350 0.308 0.000 0.307 71 T C -2.747 171.693 174.700 -0.434 0.000 1.034 71 T CA -1.113 60.725 62.100 -0.437 0.000 0.953 71 T CB 1.052 69.806 68.868 -0.189 0.000 0.968 71 T HN 0.450 nan 8.240 nan 0.000 0.462 72 P HA 0.256 nan 4.420 nan 0.000 0.271 72 P C -0.081 177.228 177.300 0.016 0.000 1.218 72 P CA -0.194 62.774 63.100 -0.219 0.000 0.780 72 P CB 0.683 32.316 31.700 -0.111 0.000 0.901 73 T N -3.457 111.195 114.554 0.163 0.000 2.858 73 T HA 0.564 5.099 4.350 0.308 0.000 0.285 73 T C 1.386 176.168 174.700 0.137 0.000 1.052 73 T CA -0.014 62.155 62.100 0.116 0.000 1.009 73 T CB 0.516 69.443 68.868 0.099 0.000 1.241 73 T HN 0.247 nan 8.240 nan 0.000 0.542 74 E N 0.582 120.833 120.200 0.085 0.000 2.085 74 E HA -0.157 4.378 4.350 0.308 0.000 0.194 74 E C 1.885 178.532 176.600 0.078 0.000 0.994 74 E CA 2.091 58.532 56.400 0.069 0.000 0.801 74 E CB -0.877 nan 29.700 nan 0.000 0.743 74 E HN 0.909 nan 8.360 nan 0.000 0.453 75 K N -0.546 119.901 120.400 0.078 0.000 2.335 75 K HA 0.071 4.576 4.320 0.308 0.000 0.195 75 K C -0.024 176.617 176.600 0.068 0.000 1.058 75 K CA 0.172 56.495 56.287 0.060 0.000 0.988 75 K CB 0.335 32.857 32.500 0.037 0.000 0.880 75 K HN 0.127 nan 8.250 nan 0.000 0.513 76 D N 2.997 123.460 120.400 0.104 0.000 2.424 76 D HA 0.063 4.888 4.640 0.308 0.000 0.244 76 D C -0.642 175.700 176.300 0.069 0.000 1.134 76 D CA 0.453 54.474 54.000 0.036 0.000 0.881 76 D CB 1.096 41.937 40.800 0.068 0.000 1.191 76 D HN 0.235 nan 8.370 nan 0.000 0.445 77 E N 1.581 121.722 120.200 -0.098 0.000 2.166 77 E HA 0.346 4.881 4.350 0.308 0.000 0.275 77 E C -0.791 175.705 176.600 -0.174 0.000 0.941 77 E CA -0.631 55.780 56.400 0.017 0.000 0.784 77 E CB 1.357 31.069 29.700 0.020 0.000 1.115 77 E HN 0.346 nan 8.360 nan 0.000 0.399 78 Y N 0.568 121.053 120.300 0.308 0.000 2.509 78 Y HA 0.709 5.445 4.550 0.311 0.000 0.341 78 Y C 0.121 176.126 175.900 0.176 0.000 1.038 78 Y CA -0.780 57.432 58.100 0.188 0.000 1.089 78 Y CB 2.201 40.700 38.460 0.065 0.000 1.241 78 Y HN 0.602 nan 8.280 nan 0.000 0.468 79 A N 0.403 123.355 122.820 0.221 0.000 2.602 79 A HA 0.684 5.189 4.320 0.308 0.000 0.290 79 A C -1.846 175.781 177.584 0.072 0.000 1.114 79 A CA -0.739 51.387 52.037 0.147 0.000 0.683 79 A CB 1.127 20.185 19.000 0.096 0.000 1.281 79 A HN 0.837 nan 8.150 nan 0.000 0.416 80 c N 0.538 119.168 118.600 0.050 0.000 2.417 80 c HA 0.868 5.623 4.570 0.308 0.000 0.324 80 c C -0.031 174.046 174.090 -0.021 0.000 1.240 80 c CA -0.460 55.866 56.329 -0.005 0.000 1.632 80 c CB 0.644 43.154 42.510 -0.000 0.000 2.241 80 c HN 0.908 nan 8.230 nan 0.000 0.499 81 R N 4.543 125.007 120.500 -0.061 0.000 2.439 81 R HA 0.765 5.290 4.340 0.308 0.000 0.310 81 R C -1.880 174.352 176.300 -0.114 0.000 0.955 81 R CA -0.331 55.730 56.100 -0.065 0.000 0.853 81 R CB 1.426 31.695 30.300 -0.052 0.000 1.171 81 R HN 0.646 nan 8.270 nan 0.000 0.449 82 V N 4.122 123.974 119.914 -0.104 0.000 2.604 82 V HA 0.455 4.760 4.120 0.308 0.000 0.305 82 V C -0.689 175.345 176.094 -0.100 0.000 1.043 82 V CA -0.942 61.273 62.300 -0.143 0.000 0.888 82 V CB 1.886 33.620 31.823 -0.149 0.000 0.995 82 V HN 0.751 nan 8.190 nan 0.000 0.429 83 N N 2.028 120.664 118.700 -0.106 0.000 2.229 83 N HA 0.575 5.500 4.740 0.308 0.000 0.298 83 N C -1.336 174.167 175.510 -0.010 0.000 1.114 83 N CA -0.463 52.556 53.050 -0.052 0.000 0.776 83 N CB 1.928 40.384 38.487 -0.053 0.000 1.501 83 N HN 0.923 nan 8.380 nan 0.000 0.474 84 H N 0.702 119.711 119.070 -0.102 0.000 3.014 84 H HA 0.162 4.906 4.556 0.313 0.000 0.337 84 H C 0.640 175.947 175.328 -0.036 0.000 1.320 84 H CA -0.378 55.617 56.048 -0.089 0.000 1.128 84 H CB 1.327 31.022 29.762 -0.113 0.000 1.862 84 H HN 0.259 nan 8.280 nan 0.000 0.536 85 V N 0.625 120.195 119.914 -0.574 0.000 2.469 85 V HA -0.194 4.111 4.120 0.308 0.000 0.251 85 V C 1.927 177.979 176.094 -0.070 0.000 1.064 85 V CA 2.460 64.595 62.300 -0.276 0.000 1.066 85 V CB -1.604 30.054 31.823 -0.276 0.000 0.667 85 V HN 0.802 nan 8.190 nan 0.000 0.461 86 T N -1.766 112.841 114.554 0.089 0.000 3.118 86 T HA 0.242 4.777 4.350 0.308 0.000 0.260 86 T C 0.540 175.307 174.700 0.111 0.000 1.139 86 T CA 0.356 62.557 62.100 0.168 0.000 1.085 86 T CB -0.607 68.439 68.868 0.297 0.000 0.934 86 T HN 0.473 nan 8.240 nan 0.000 0.518 87 L N 2.207 123.482 121.223 0.088 0.000 2.305 87 L HA 0.401 4.926 4.340 0.308 0.000 0.284 87 L C 1.442 178.325 176.870 0.021 0.000 1.013 87 L CA -0.728 54.142 54.840 0.050 0.000 0.819 87 L CB 1.924 44.011 42.059 0.046 0.000 1.227 87 L HN 0.158 nan 8.230 nan 0.000 0.417 88 S N 1.770 117.479 115.700 0.016 0.000 2.387 88 S HA -0.089 4.566 4.470 0.308 0.000 0.226 88 S C 0.494 175.094 174.600 -0.001 0.000 1.026 88 S CA 0.317 58.520 58.200 0.005 0.000 0.972 88 S CB -0.139 63.065 63.200 0.007 0.000 0.814 88 S HN 0.742 nan 8.310 nan 0.000 0.477 89 Q N 0.247 120.048 119.800 0.000 0.000 2.456 89 Q HA 0.658 5.183 4.340 0.308 0.000 0.283 89 Q C -3.448 172.547 176.000 -0.008 0.000 1.084 89 Q CA -2.759 53.041 55.803 -0.006 0.000 0.801 89 Q CB 0.840 29.576 28.738 -0.004 0.000 1.434 89 Q HN -0.067 nan 8.270 nan 0.000 0.419 90 P HA 0.004 nan 4.420 nan 0.000 0.264 90 P C -1.235 176.055 177.300 -0.016 0.000 1.183 90 P CA 0.023 63.109 63.100 -0.023 0.000 0.763 90 P CB 0.409 32.092 31.700 -0.030 0.000 0.807 91 K N 3.716 124.104 120.400 -0.019 0.000 2.211 91 K HA 0.449 4.954 4.320 0.308 0.000 0.275 91 K C -0.911 175.682 176.600 -0.011 0.000 1.024 91 K CA -0.199 56.083 56.287 -0.010 0.000 0.887 91 K CB 0.166 32.661 32.500 -0.008 0.000 1.084 91 K HN 0.332 nan 8.250 nan 0.000 0.463 92 I N 4.992 125.563 120.570 0.002 0.000 2.378 92 I HA 0.299 4.654 4.170 0.308 0.000 0.291 92 I C -0.908 175.227 176.117 0.031 0.000 0.992 92 I CA -1.226 60.081 61.300 0.011 0.000 1.154 92 I CB 1.880 39.887 38.000 0.012 0.000 1.315 92 I HN 0.299 nan 8.210 nan 0.000 0.448 93 V N 6.771 126.713 119.914 0.047 0.000 2.448 93 V HA 0.336 4.641 4.120 0.308 0.000 0.295 93 V C 0.039 176.200 176.094 0.111 0.000 1.025 93 V CA -0.967 61.379 62.300 0.075 0.000 0.859 93 V CB 1.676 33.551 31.823 0.087 0.000 0.988 93 V HN 0.627 nan 8.190 nan 0.000 0.431 94 K N 3.025 123.497 120.400 0.120 0.000 2.218 94 K HA 0.225 4.730 4.320 0.308 0.000 0.276 94 K C -0.637 176.113 176.600 0.250 0.000 1.022 94 K CA -0.520 55.866 56.287 0.164 0.000 0.946 94 K CB 1.338 33.907 32.500 0.115 0.000 1.000 94 K HN 0.672 nan 8.250 nan 0.000 0.468 95 W N 4.075 125.441 121.300 0.110 0.000 2.303 95 W HA 0.029 4.874 4.660 0.308 0.000 0.318 95 W C -0.457 176.141 176.519 0.132 0.000 1.362 95 W CA -0.002 57.423 57.345 0.133 0.000 1.234 95 W CB 0.353 29.912 29.460 0.165 0.000 1.248 95 W HN 0.441 nan 8.180 nan 0.000 0.546 96 D N 5.837 126.089 120.400 -0.247 0.000 2.481 96 D HA 0.152 4.977 4.640 0.308 0.000 0.246 96 D C 1.194 177.098 176.300 -0.660 0.000 1.109 96 D CA -0.614 53.153 54.000 -0.388 0.000 0.845 96 D CB 1.176 41.902 40.800 -0.124 0.000 1.160 96 D HN 0.665 nan 8.370 nan 0.000 0.534 97 R N 1.917 121.853 120.500 -0.940 0.000 2.377 97 R HA -0.022 4.503 4.340 0.308 0.000 0.207 97 R C -0.588 175.610 176.300 -0.171 0.000 1.075 97 R CA 0.788 56.473 56.100 -0.692 0.000 1.035 97 R CB 0.011 29.925 30.300 -0.642 0.000 0.857 97 R HN 0.097 nan 8.270 nan 0.000 0.475 98 D N 0.074 120.385 120.400 -0.147 0.000 2.462 98 D HA 0.251 5.076 4.640 0.308 0.000 0.221 98 D C 0.180 176.477 176.300 -0.005 0.000 1.173 98 D CA 0.179 54.151 54.000 -0.047 0.000 0.831 98 D CB 0.382 41.148 40.800 -0.056 0.000 1.001 98 D HN 0.229 nan 8.370 nan 0.000 0.499 99 M N 0.000 119.617 119.600 0.029 0.000 2.572 99 M HA 0.000 4.665 4.480 0.308 0.000 0.227 99 M CA 0.000 55.337 55.300 0.062 0.000 0.988 99 M CB 0.000 32.633 32.600 0.055 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411