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_J 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 0.000 176.276 176.300 -0.039 0.000 1.140 0 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 1 I N 3.974 124.496 120.570 -0.080 0.000 2.339 1 I HA 0.501 4.671 4.170 -0.001 0.000 0.290 1 I C -0.192 175.908 176.117 -0.029 0.000 0.994 1 I CA 0.208 61.469 61.300 -0.065 0.000 1.191 1 I CB 1.794 39.731 38.000 -0.105 0.000 1.343 1 I HN 0.632 nan 8.210 nan 0.000 0.458 2 Q N 6.390 126.223 119.800 0.054 0.000 2.306 2 Q HA 0.743 5.083 4.340 -0.001 0.000 0.265 2 Q C -0.831 175.272 176.000 0.171 0.000 1.022 2 Q CA -1.015 54.883 55.803 0.158 0.000 0.853 2 Q CB 2.661 31.493 28.738 0.157 0.000 1.327 2 Q HN 0.461 nan 8.270 nan 0.000 0.449 3 R N 0.425 121.083 120.500 0.264 0.000 2.604 3 R HA 0.368 4.708 4.340 -0.001 0.000 0.281 3 R C -0.893 175.538 176.300 0.218 0.000 1.020 3 R CA -0.607 55.616 56.100 0.204 0.000 0.899 3 R CB 2.226 32.630 30.300 0.172 0.000 1.205 3 R HN 0.447 nan 8.270 nan 0.000 0.450 4 T N 3.029 117.670 114.554 0.144 0.000 2.910 4 T HA 0.314 4.664 4.350 -0.001 0.000 0.293 4 T C -2.257 172.460 174.700 0.029 0.000 1.015 4 T CA -1.736 60.413 62.100 0.080 0.000 1.094 4 T CB 0.723 69.643 68.868 0.087 0.000 0.968 4 T HN 0.241 nan 8.240 nan 0.000 0.521 5 P HA 0.266 nan 4.420 nan 0.000 0.271 5 P C -0.775 176.530 177.300 0.009 0.000 1.216 5 P CA -0.228 62.850 63.100 -0.037 0.000 0.776 5 P CB 0.401 31.930 31.700 -0.286 0.000 0.881 6 K N 2.380 122.812 120.400 0.054 0.000 2.118 6 K HA 0.603 4.923 4.320 -0.001 0.000 0.267 6 K C -0.182 176.441 176.600 0.038 0.000 0.991 6 K CA -0.555 55.761 56.287 0.049 0.000 0.916 6 K CB 0.858 33.397 32.500 0.065 0.000 1.041 6 K HN 0.421 nan 8.250 nan 0.000 0.455 7 I N 2.096 122.702 120.570 0.060 0.000 2.569 7 I HA 0.216 4.386 4.170 -0.001 0.000 0.290 7 I C -0.871 175.339 176.117 0.155 0.000 1.088 7 I CA -0.699 60.651 61.300 0.085 0.000 1.047 7 I CB 2.116 40.143 38.000 0.046 0.000 1.237 7 I HN 0.419 nan 8.210 nan 0.000 0.421 8 Q N 5.099 125.053 119.800 0.257 0.000 2.304 8 Q HA 0.614 4.954 4.340 -0.001 0.000 0.270 8 Q C -1.449 174.837 176.000 0.475 0.000 1.035 8 Q CA -0.796 55.210 55.803 0.338 0.000 0.781 8 Q CB 3.648 32.578 28.738 0.320 0.000 1.261 8 Q HN 0.397 nan 8.270 nan 0.000 0.444 9 V N 3.763 123.938 119.914 0.434 0.000 2.448 9 V HA 0.642 4.762 4.120 -0.001 0.000 0.295 9 V C -0.977 175.445 176.094 0.547 0.000 1.025 9 V CA -0.618 61.889 62.300 0.346 0.000 0.859 9 V CB 0.382 32.365 31.823 0.267 0.000 0.988 9 V HN 0.760 nan 8.190 nan 0.000 0.431 10 Y N 1.503 121.870 120.300 0.111 0.000 2.818 10 Y HA 0.769 5.319 4.550 -0.000 0.000 0.341 10 Y C -0.361 175.484 175.900 -0.092 0.000 1.283 10 Y CA -1.312 56.894 58.100 0.177 0.000 1.075 10 Y CB 0.872 39.441 38.460 0.181 0.000 1.370 10 Y HN 0.559 nan 8.280 nan 0.000 0.448 11 S N 0.431 116.222 115.700 0.151 0.000 2.638 11 S HA 0.486 4.956 4.470 -0.001 0.000 0.298 11 S C 0.671 175.338 174.600 0.111 0.000 1.111 11 S CA -0.535 57.668 58.200 0.004 0.000 1.027 11 S CB 2.319 65.651 63.200 0.221 0.000 1.064 11 S HN 1.023 nan 8.310 nan 0.000 0.525 12 R N 0.527 121.035 120.500 0.012 0.000 2.066 12 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 12 R C 0.103 176.254 176.300 -0.249 0.000 1.131 12 R CA 1.190 57.194 56.100 -0.159 0.000 0.955 12 R CB -0.165 29.943 30.300 -0.320 0.000 0.851 12 R HN 0.777 nan 8.270 nan 0.000 0.432 13 H N -0.621 118.549 119.070 0.166 0.000 2.710 13 H HA 0.349 4.905 4.556 -0.001 0.000 0.361 13 H C -2.350 173.078 175.328 0.165 0.000 1.175 13 H CA -2.804 53.326 56.048 0.137 0.000 1.206 13 H CB 1.247 31.078 29.762 0.114 0.000 1.750 13 H HN 0.009 nan 8.280 nan 0.000 0.553 14 P HA 0.001 nan 4.420 nan 0.000 0.262 14 P C -0.564 176.871 177.300 0.225 0.000 1.182 14 P CA 0.110 63.340 63.100 0.217 0.000 0.761 14 P CB 0.277 32.067 31.700 0.151 0.000 0.795 15 A N 3.971 126.958 122.820 0.279 0.000 2.520 15 A HA 0.149 4.469 4.320 -0.001 0.000 0.245 15 A C 0.189 177.866 177.584 0.156 0.000 1.072 15 A CA 0.323 52.532 52.037 0.287 0.000 0.761 15 A CB -0.218 19.088 19.000 0.510 0.000 1.004 15 A HN 0.559 nan 8.150 nan 0.000 0.499 16 E N 2.634 122.888 120.200 0.089 0.000 2.361 16 E HA 0.104 4.453 4.350 -0.001 0.000 0.270 16 E C -1.104 175.499 176.600 0.005 0.000 0.911 16 E CA -0.881 55.545 56.400 0.044 0.000 0.818 16 E CB 1.047 30.763 29.700 0.027 0.000 1.332 16 E HN 0.775 nan 8.360 nan 0.000 0.402 17 N N 1.295 120.008 118.700 0.021 0.000 2.219 17 N HA -0.099 4.640 4.740 -0.001 0.000 0.263 17 N C 1.156 176.655 175.510 -0.019 0.000 1.269 17 N CA 1.835 54.889 53.050 0.007 0.000 0.831 17 N CB 0.859 39.362 38.487 0.028 0.000 1.059 17 N HN 0.971 nan 8.380 nan 0.000 0.475 18 G N 0.877 109.652 108.800 -0.041 0.000 2.253 18 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.251 18 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.251 18 G C 0.178 175.040 174.900 -0.063 0.000 0.998 18 G CA 0.128 45.202 45.100 -0.043 0.000 0.621 18 G HN 0.508 nan 8.290 nan 0.000 0.524 19 K N 1.971 122.324 120.400 -0.078 0.000 2.211 19 K HA 0.524 4.844 4.320 -0.001 0.000 0.275 19 K C 0.813 177.328 176.600 -0.142 0.000 1.024 19 K CA 0.305 56.543 56.287 -0.082 0.000 0.887 19 K CB 1.282 33.751 32.500 -0.052 0.000 1.084 19 K HN 0.584 nan 8.250 nan 0.000 0.463 20 S N 3.213 118.839 115.700 -0.124 0.000 2.549 20 S HA 0.191 4.660 4.470 -0.001 0.000 0.283 20 S C 0.303 174.827 174.600 -0.126 0.000 1.320 20 S CA -0.349 57.749 58.200 -0.170 0.000 1.058 20 S CB 0.973 64.097 63.200 -0.126 0.000 0.882 20 S HN 0.653 nan 8.310 nan 0.000 0.498 21 N N 0.593 119.175 118.700 -0.197 0.000 3.550 21 N HA 0.583 5.322 4.740 -0.001 0.000 0.345 21 N C -1.989 173.551 175.510 0.050 0.000 1.647 21 N CA -0.817 52.267 53.050 0.056 0.000 0.737 21 N CB 1.042 39.529 38.487 0.000 0.000 2.178 21 N HN 0.616 nan 8.380 nan 0.000 0.638 22 F N 0.900 121.013 119.950 0.272 0.000 2.557 22 F HA 0.445 4.971 4.527 -0.001 0.000 0.316 22 F C -0.375 175.334 175.800 -0.150 0.000 1.141 22 F CA -0.708 57.367 58.000 0.125 0.000 0.922 22 F CB 1.611 40.617 39.000 0.010 0.000 1.194 22 F HN 0.198 nan 8.300 nan 0.000 0.443 23 L N 5.277 126.220 121.223 -0.466 0.000 2.275 23 L HA 0.544 4.883 4.340 -0.001 0.000 0.288 23 L C -0.865 175.717 176.870 -0.480 0.000 1.046 23 L CA -0.121 54.119 54.840 -1.000 0.000 0.805 23 L CB 0.328 41.385 42.059 -1.671 0.000 1.193 23 L HN 0.458 nan 8.230 nan 0.000 0.426 24 N N 3.628 121.991 118.700 -0.562 0.000 2.319 24 N HA 0.453 5.193 4.740 -0.001 0.000 0.305 24 N C -1.489 173.790 175.510 -0.385 0.000 1.103 24 N CA -0.353 52.417 53.050 -0.467 0.000 0.815 24 N CB 1.951 39.911 38.487 -0.877 0.000 1.288 24 N HN 0.629 nan 8.380 nan 0.000 0.493 25 c N 3.001 121.565 118.600 -0.060 0.000 2.407 25 c HA 0.416 4.986 4.570 -0.001 0.000 0.328 25 c C -1.173 173.100 174.090 0.304 0.000 1.137 25 c CA -0.750 55.637 56.329 0.096 0.000 1.390 25 c CB -1.215 41.330 42.510 0.059 0.000 1.989 25 c HN 0.684 nan 8.230 nan 0.000 0.432 26 Y N 6.662 127.115 120.300 0.255 0.000 2.353 26 Y HA 0.599 5.149 4.550 -0.001 0.000 0.340 26 Y C -0.112 175.951 175.900 0.272 0.000 0.972 26 Y CA -0.562 57.727 58.100 0.315 0.000 1.157 26 Y CB 1.269 39.969 38.460 0.399 0.000 1.157 26 Y HN 0.668 nan 8.280 nan 0.000 0.495 27 V N 3.653 123.528 119.914 -0.065 0.000 2.459 27 V HA 0.948 5.068 4.120 -0.001 0.000 0.295 27 V C -0.536 175.534 176.094 -0.039 0.000 1.029 27 V CA -0.252 62.013 62.300 -0.060 0.000 0.874 27 V CB 0.879 32.664 31.823 -0.063 0.000 0.985 27 V HN 0.855 nan 8.190 nan 0.000 0.438 28 S N 1.720 117.445 115.700 0.042 0.000 2.656 28 S HA 0.832 5.301 4.470 -0.001 0.000 0.273 28 S C 0.664 175.389 174.600 0.208 0.000 1.168 28 S CA -0.027 58.230 58.200 0.096 0.000 0.817 28 S CB 1.107 64.184 63.200 -0.205 0.000 1.146 28 S HN 2.622 nan 8.310 nan 0.000 0.475 29 G N 0.371 109.238 108.800 0.112 0.000 2.203 29 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.263 29 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.263 29 G C -0.202 174.788 174.900 0.150 0.000 1.012 29 G CA 0.866 46.024 45.100 0.097 0.000 0.749 29 G HN 1.602 nan 8.290 nan 0.000 0.512 30 F N -1.384 118.609 119.950 0.072 0.000 2.450 30 F HA 0.921 5.448 4.527 -0.001 0.000 0.328 30 F C 0.123 176.089 175.800 0.277 0.000 1.068 30 F CA -2.006 56.014 58.000 0.033 0.000 1.007 30 F CB 1.460 40.301 39.000 -0.265 0.000 1.251 30 F HN 0.198 nan 8.300 nan 0.000 0.492 31 H N 0.268 119.605 119.070 0.445 0.000 3.151 31 H HA 0.305 4.860 4.556 -0.001 0.000 0.333 31 H C -3.094 172.544 175.328 0.516 0.000 1.093 31 H CA -1.547 54.789 56.048 0.479 0.000 1.342 31 H CB 2.709 32.602 29.762 0.218 0.000 1.983 31 H HN 0.389 nan 8.280 nan 0.000 0.503 32 P HA 0.039 nan 4.420 nan 0.000 0.275 32 P C 0.759 178.240 177.300 0.302 0.000 1.270 32 P CA 0.110 63.404 63.100 0.324 0.000 0.791 32 P CB 0.693 32.501 31.700 0.180 0.000 1.089 33 S N -2.590 112.994 115.700 -0.193 0.000 2.461 33 S HA -0.022 4.448 4.470 -0.001 0.000 0.228 33 S C 0.481 175.091 174.600 0.018 0.000 1.005 33 S CA 0.383 58.336 58.200 -0.412 0.000 0.942 33 S CB -0.930 61.494 63.200 -1.294 0.000 0.776 33 S HN 0.297 nan 8.310 nan 0.000 0.514 34 D N 1.636 122.038 120.400 0.003 0.000 2.487 34 D HA 0.456 5.096 4.640 -0.001 0.000 0.243 34 D C -0.435 175.899 176.300 0.056 0.000 1.154 34 D CA 0.628 54.625 54.000 -0.004 0.000 0.876 34 D CB 0.548 41.321 40.800 -0.044 0.000 1.161 34 D HN 0.451 nan 8.370 nan 0.000 0.478 35 I N 0.897 121.461 120.570 -0.011 0.000 2.828 35 I HA 0.164 4.334 4.170 -0.001 0.000 0.295 35 I C -1.374 174.670 176.117 -0.122 0.000 1.459 35 I CA -0.623 60.629 61.300 -0.080 0.000 1.015 35 I CB 1.784 39.592 38.000 -0.320 0.000 1.345 35 I HN 0.123 nan 8.210 nan 0.000 0.449 36 E N 5.299 125.405 120.200 -0.157 0.000 2.176 36 E HA 0.599 4.948 4.350 -0.001 0.000 0.267 36 E C -1.572 174.851 176.600 -0.295 0.000 0.893 36 E CA -0.706 55.588 56.400 -0.176 0.000 0.761 36 E CB 2.632 32.263 29.700 -0.115 0.000 1.133 36 E HN 0.287 nan 8.360 nan 0.000 0.409 37 V N 3.830 123.468 119.914 -0.460 0.000 2.525 37 V HA 0.315 4.434 4.120 -0.001 0.000 0.299 37 V C -0.730 175.076 176.094 -0.480 0.000 1.034 37 V CA -0.881 61.026 62.300 -0.654 0.000 0.863 37 V CB 1.900 32.857 31.823 -1.443 0.000 0.999 37 V HN 0.652 nan 8.190 nan 0.000 0.423 38 D N 4.238 124.476 120.400 -0.269 0.000 2.481 38 D HA 0.560 5.200 4.640 -0.001 0.000 0.244 38 D C -0.741 175.500 176.300 -0.098 0.000 1.057 38 D CA -0.357 53.558 54.000 -0.142 0.000 0.848 38 D CB 3.090 43.837 40.800 -0.087 0.000 1.388 38 D HN 0.310 nan 8.370 nan 0.000 0.475 39 L N 2.130 123.323 121.223 -0.050 0.000 2.289 39 L HA 0.453 4.792 4.340 -0.001 0.000 0.285 39 L C -0.195 176.680 176.870 0.009 0.000 1.049 39 L CA -0.621 54.204 54.840 -0.025 0.000 0.804 39 L CB 0.974 43.013 42.059 -0.034 0.000 1.195 39 L HN 0.136 nan 8.230 nan 0.000 0.428 40 L N 3.890 125.133 121.223 0.034 0.000 2.334 40 L HA 0.551 4.891 4.340 -0.001 0.000 0.276 40 L C -0.266 176.621 176.870 0.029 0.000 1.014 40 L CA -0.675 54.181 54.840 0.026 0.000 0.815 40 L CB 1.970 44.033 42.059 0.007 0.000 1.268 40 L HN 0.512 nan 8.230 nan 0.000 0.428 41 K N 3.201 123.567 120.400 -0.057 0.000 2.483 41 K HA 0.266 4.586 4.320 -0.001 0.000 0.256 41 K C -0.527 175.948 176.600 -0.207 0.000 0.961 41 K CA -0.466 55.656 56.287 -0.275 0.000 0.873 41 K CB 0.633 33.033 32.500 -0.167 0.000 1.107 41 K HN 0.663 nan 8.250 nan 0.000 0.432 42 N N 3.201 121.761 118.700 -0.234 0.000 2.727 42 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 42 N C 0.543 176.012 175.510 -0.069 0.000 1.048 42 N CA 1.457 54.432 53.050 -0.125 0.000 0.714 42 N CB -1.246 37.175 38.487 -0.109 0.000 0.959 42 N HN 1.118 nan 8.380 nan 0.000 0.544 43 G N -0.783 107.985 108.800 -0.053 0.000 2.205 43 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.261 43 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.261 43 G C -0.109 174.775 174.900 -0.027 0.000 0.980 43 G CA 0.782 45.864 45.100 -0.029 0.000 0.632 43 G HN 0.614 nan 8.290 nan 0.000 0.533 44 E N 0.283 120.462 120.200 -0.034 0.000 2.175 44 E HA 0.556 4.905 4.350 -0.001 0.000 0.278 44 E C 0.680 177.271 176.600 -0.015 0.000 0.969 44 E CA -0.991 55.395 56.400 -0.023 0.000 0.796 44 E CB 0.554 30.240 29.700 -0.023 0.000 1.104 44 E HN 0.307 nan 8.360 nan 0.000 0.395 45 R N 4.194 124.688 120.500 -0.011 0.000 2.502 45 R HA 0.068 4.408 4.340 -0.001 0.000 0.292 45 R C -0.317 175.986 176.300 0.004 0.000 0.998 45 R CA 0.080 56.176 56.100 -0.006 0.000 1.056 45 R CB 0.246 30.540 30.300 -0.010 0.000 0.939 45 R HN 0.543 nan 8.270 nan 0.000 0.411 46 I N 4.521 125.098 120.570 0.013 0.000 2.428 46 I HA -0.007 4.162 4.170 -0.001 0.000 0.289 46 I C 1.204 177.327 176.117 0.011 0.000 1.019 46 I CA 0.045 61.359 61.300 0.023 0.000 1.351 46 I CB 1.573 39.596 38.000 0.038 0.000 1.412 46 I HN 0.731 nan 8.210 nan 0.000 0.513 47 E N 3.989 124.195 120.200 0.010 0.000 2.086 47 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 47 E C 0.805 177.404 176.600 -0.002 0.000 0.975 47 E CA 0.666 57.069 56.400 0.005 0.000 0.813 47 E CB 0.174 29.876 29.700 0.004 0.000 0.768 47 E HN 0.383 nan 8.360 nan 0.000 0.457 48 K N 2.108 122.503 120.400 -0.007 0.000 2.142 48 K HA 0.171 4.490 4.320 -0.001 0.000 0.250 48 K C -1.372 175.200 176.600 -0.047 0.000 1.148 48 K CA -0.086 56.187 56.287 -0.024 0.000 1.040 48 K CB 0.227 32.715 32.500 -0.019 0.000 1.569 48 K HN -0.148 nan 8.250 nan 0.000 0.361 49 V N 3.753 123.637 119.914 -0.049 0.000 2.409 49 V HA 0.273 4.392 4.120 -0.001 0.000 0.291 49 V C -0.281 175.718 176.094 -0.158 0.000 1.020 49 V CA -0.820 61.435 62.300 -0.075 0.000 0.848 49 V CB 1.576 33.421 31.823 0.036 0.000 0.990 49 V HN 0.646 nan 8.190 nan 0.000 0.430 50 E N 3.025 122.959 120.200 -0.444 0.000 2.243 50 E HA 0.741 5.090 4.350 -0.001 0.000 0.260 50 E C -1.210 174.951 176.600 -0.732 0.000 0.985 50 E CA -0.785 55.228 56.400 -0.645 0.000 0.858 50 E CB 2.071 31.288 29.700 -0.805 0.000 1.210 50 E HN 0.966 nan 8.360 nan 0.000 0.411 51 H N -2.441 116.337 119.070 -0.487 0.000 3.012 51 H HA 0.404 4.960 4.556 -0.001 0.000 0.367 51 H C -0.820 174.454 175.328 -0.089 0.000 1.211 51 H CA -1.076 54.714 56.048 -0.430 0.000 1.139 51 H CB 0.670 29.753 29.762 -1.132 0.000 1.838 51 H HN 0.423 nan 8.280 nan 0.000 0.550 52 S N 0.644 116.471 115.700 0.212 0.000 2.617 52 S HA 0.134 4.603 4.470 -0.001 0.000 0.259 52 S C -0.312 174.397 174.600 0.183 0.000 1.301 52 S CA -0.699 57.610 58.200 0.181 0.000 0.984 52 S CB 0.373 63.688 63.200 0.191 0.000 0.954 52 S HN 0.678 nan 8.310 nan 0.000 0.572 53 D N 0.907 121.369 120.400 0.103 0.000 2.351 53 D HA 0.210 4.850 4.640 -0.001 0.000 0.251 53 D C 0.097 176.413 176.300 0.026 0.000 1.137 53 D CA -0.375 53.667 54.000 0.071 0.000 0.879 53 D CB 0.600 41.419 40.800 0.033 0.000 1.181 53 D HN 0.466 nan 8.370 nan 0.000 0.448 54 L N 2.213 123.447 121.223 0.017 0.000 2.578 54 L HA 0.029 4.368 4.340 -0.001 0.000 0.279 54 L C 0.224 177.057 176.870 -0.062 0.000 1.227 54 L CA 1.122 55.947 54.840 -0.026 0.000 0.900 54 L CB 0.175 42.214 42.059 -0.034 0.000 1.144 54 L HN 0.315 nan 8.230 nan 0.000 0.496 55 S N 3.510 119.080 115.700 -0.217 0.000 2.705 55 S HA 0.885 5.354 4.470 -0.001 0.000 0.280 55 S C -1.216 173.133 174.600 -0.418 0.000 1.174 55 S CA -0.386 57.572 58.200 -0.402 0.000 0.823 55 S CB 0.906 63.762 63.200 -0.574 0.000 1.162 55 S HN 0.583 nan 8.310 nan 0.000 0.487 56 F N -0.693 119.085 119.950 -0.287 0.000 2.686 56 F HA 0.838 5.364 4.527 -0.001 0.000 0.311 56 F C -0.271 175.560 175.800 0.053 0.000 1.128 56 F CA -0.929 56.963 58.000 -0.180 0.000 0.946 56 F CB 0.768 39.567 39.000 -0.335 0.000 1.336 56 F HN 0.401 nan 8.300 nan 0.000 0.457 57 S N 0.394 116.302 115.700 0.346 0.000 2.694 57 S HA 0.276 4.745 4.470 -0.001 0.000 0.278 57 S C 0.931 175.535 174.600 0.007 0.000 1.152 57 S CA -0.558 57.743 58.200 0.168 0.000 1.010 57 S CB 1.302 64.568 63.200 0.109 0.000 1.104 57 S HN 0.750 nan 8.310 nan 0.000 0.547 58 K N 1.916 122.250 120.400 -0.110 0.000 2.074 58 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 58 K C 1.142 177.470 176.600 -0.454 0.000 1.048 58 K CA 2.078 58.205 56.287 -0.267 0.000 0.926 58 K CB -0.570 31.830 32.500 -0.167 0.000 0.713 58 K HN 0.692 nan 8.250 nan 0.000 0.444 59 D N -1.983 118.265 120.400 -0.253 0.000 2.338 59 D HA -0.129 4.511 4.640 -0.001 0.000 0.239 59 D C -0.097 176.148 176.300 -0.091 0.000 1.095 59 D CA 0.218 54.108 54.000 -0.184 0.000 0.888 59 D CB -0.595 40.179 40.800 -0.043 0.000 0.899 59 D HN 0.503 nan 8.370 nan 0.000 0.525 60 W N 0.043 121.283 121.300 -0.099 0.000 1.828 60 W HA -0.285 4.375 4.660 -0.000 0.000 0.253 60 W C 0.379 176.638 176.519 -0.433 0.000 1.019 60 W CA 0.476 57.614 57.345 -0.346 0.000 0.447 60 W CB -2.534 26.695 29.460 -0.386 0.000 2.033 60 W HN 0.203 nan 8.180 nan 0.000 1.268 61 S N 0.602 116.262 115.700 -0.066 0.000 2.580 61 S HA 0.619 5.089 4.470 -0.001 0.000 0.274 61 S C -0.163 174.249 174.600 -0.313 0.000 1.329 61 S CA -0.675 57.431 58.200 -0.157 0.000 1.036 61 S CB 0.897 64.091 63.200 -0.009 0.000 0.919 61 S HN 0.062 nan 8.310 nan 0.000 0.515 62 F N 1.467 121.191 119.950 -0.376 0.000 2.370 62 F HA 0.572 5.099 4.527 -0.001 0.000 0.324 62 F C 0.206 175.652 175.800 -0.589 0.000 1.116 62 F CA -0.646 56.988 58.000 -0.610 0.000 1.123 62 F CB 0.706 39.068 39.000 -1.063 0.000 1.238 62 F HN 0.760 nan 8.300 nan 0.000 0.536 63 Y N -0.491 119.772 120.300 -0.062 0.000 2.513 63 Y HA 0.817 5.367 4.550 -0.000 0.000 0.340 63 Y C -2.081 173.948 175.900 0.216 0.000 1.055 63 Y CA -1.836 56.297 58.100 0.055 0.000 1.020 63 Y CB 1.015 39.492 38.460 0.028 0.000 1.301 63 Y HN 0.480 nan 8.280 nan 0.000 0.453 64 L N 3.807 125.298 121.223 0.447 0.000 2.434 64 L HA 0.576 4.915 4.340 -0.001 0.000 0.260 64 L C -1.664 175.498 176.870 0.487 0.000 0.983 64 L CA -1.155 53.920 54.840 0.392 0.000 0.820 64 L CB 2.621 44.886 42.059 0.345 0.000 1.361 64 L HN 0.743 nan 8.230 nan 0.000 0.410 65 L N 1.909 123.392 121.223 0.433 0.000 2.305 65 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 65 L C -1.463 175.627 176.870 0.367 0.000 1.013 65 L CA 0.028 55.156 54.840 0.481 0.000 0.819 65 L CB 0.935 43.220 42.059 0.377 0.000 1.227 65 L HN 0.265 nan 8.230 nan 0.000 0.417 66 Y N 5.586 126.066 120.300 0.300 0.000 2.360 66 Y HA 0.631 5.180 4.550 -0.001 0.000 0.337 66 Y C -0.561 175.457 175.900 0.197 0.000 1.039 66 Y CA -0.137 58.082 58.100 0.199 0.000 1.109 66 Y CB 1.414 39.920 38.460 0.077 0.000 1.201 66 Y HN 0.609 nan 8.280 nan 0.000 0.458 67 Y N -0.789 119.581 120.300 0.117 0.000 2.638 67 Y HA 0.810 5.359 4.550 -0.000 0.000 0.335 67 Y C -0.948 174.992 175.900 0.067 0.000 1.155 67 Y CA -1.400 56.725 58.100 0.042 0.000 1.046 67 Y CB 1.806 40.287 38.460 0.035 0.000 1.303 67 Y HN 0.510 nan 8.280 nan 0.000 0.460 68 T N 0.495 115.132 114.554 0.139 0.000 2.885 68 T HA 0.315 4.665 4.350 -0.001 0.000 0.322 68 T C -1.688 172.988 174.700 -0.040 0.000 1.387 68 T CA -0.758 61.364 62.100 0.036 0.000 1.041 68 T CB 1.437 70.269 68.868 -0.061 0.000 1.287 68 T HN 0.798 nan 8.240 nan 0.000 0.491 69 E N 2.140 122.224 120.200 -0.194 0.000 2.373 69 E HA 0.523 4.873 4.350 -0.001 0.000 0.267 69 E C -0.698 175.832 176.600 -0.117 0.000 1.032 69 E CA -0.205 55.892 56.400 -0.505 0.000 0.889 69 E CB 0.587 29.993 29.700 -0.491 0.000 0.984 69 E HN 0.438 nan 8.360 nan 0.000 0.425 70 F N -1.346 118.359 119.950 -0.409 0.000 2.693 70 F HA 0.429 4.955 4.527 -0.001 0.000 0.309 70 F C -1.369 174.287 175.800 -0.241 0.000 1.129 70 F CA -1.212 56.613 58.000 -0.291 0.000 0.948 70 F CB 1.181 39.928 39.000 -0.422 0.000 1.315 70 F HN 0.088 nan 8.300 nan 0.000 0.447 71 T N 3.664 117.952 114.554 -0.444 0.000 2.912 71 T HA 0.478 4.828 4.350 -0.001 0.000 0.326 71 T C -2.857 171.571 174.700 -0.452 0.000 1.080 71 T CA -1.179 60.631 62.100 -0.483 0.000 1.000 71 T CB 1.044 69.797 68.868 -0.191 0.000 1.008 71 T HN 0.366 nan 8.240 nan 0.000 0.473 72 P HA 0.177 nan 4.420 nan 0.000 0.265 72 P C 0.032 177.354 177.300 0.038 0.000 1.193 72 P CA -0.029 62.955 63.100 -0.193 0.000 0.765 72 P CB 0.396 32.050 31.700 -0.076 0.000 0.823 73 T N -1.987 112.686 114.554 0.198 0.000 2.916 73 T HA 0.289 4.639 4.350 -0.001 0.000 0.292 73 T C 0.944 175.733 174.700 0.147 0.000 1.064 73 T CA -0.757 61.423 62.100 0.132 0.000 1.011 73 T CB 1.693 70.633 68.868 0.120 0.000 1.152 73 T HN 0.410 nan 8.240 nan 0.000 0.510 74 E N 0.734 120.987 120.200 0.089 0.000 2.110 74 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 74 E C 1.737 178.380 176.600 0.072 0.000 0.988 74 E CA 1.569 58.011 56.400 0.069 0.000 0.804 74 E CB -0.004 29.721 29.700 0.042 0.000 0.745 74 E HN 0.753 nan 8.360 nan 0.000 0.458 75 K N -0.220 120.223 120.400 0.072 0.000 2.168 75 K HA 0.060 4.379 4.320 -0.001 0.000 0.201 75 K C 0.399 177.037 176.600 0.063 0.000 1.049 75 K CA 0.151 56.471 56.287 0.055 0.000 0.974 75 K CB -0.016 32.504 32.500 0.034 0.000 0.792 75 K HN -0.118 nan 8.250 nan 0.000 0.463 76 D N 2.833 123.286 120.400 0.088 0.000 2.533 76 D HA 0.011 4.650 4.640 -0.001 0.000 0.236 76 D C -0.617 175.724 176.300 0.069 0.000 1.137 76 D CA 0.857 54.879 54.000 0.035 0.000 0.867 76 D CB 0.838 41.688 40.800 0.083 0.000 1.170 76 D HN 0.262 nan 8.370 nan 0.000 0.474 77 E N 1.247 121.390 120.200 -0.095 0.000 2.183 77 E HA 0.369 4.719 4.350 -0.001 0.000 0.271 77 E C -0.886 175.630 176.600 -0.140 0.000 0.919 77 E CA -0.677 55.740 56.400 0.028 0.000 0.781 77 E CB 1.404 31.121 29.700 0.028 0.000 1.140 77 E HN 0.323 nan 8.360 nan 0.000 0.402 78 Y N 0.397 120.879 120.300 0.303 0.000 2.524 78 Y HA 0.748 5.298 4.550 -0.000 0.000 0.344 78 Y C 0.063 176.085 175.900 0.203 0.000 1.012 78 Y CA -0.734 57.501 58.100 0.226 0.000 1.068 78 Y CB 2.264 40.836 38.460 0.187 0.000 1.249 78 Y HN 0.600 nan 8.280 nan 0.000 0.468 79 A N 0.265 123.237 122.820 0.253 0.000 2.599 79 A HA 0.671 4.991 4.320 -0.001 0.000 0.290 79 A C -1.934 175.702 177.584 0.086 0.000 1.101 79 A CA -0.752 51.386 52.037 0.167 0.000 0.674 79 A CB 1.095 20.161 19.000 0.111 0.000 1.277 79 A HN 0.837 nan 8.150 nan 0.000 0.419 80 c N 0.594 119.230 118.600 0.059 0.000 2.408 80 c HA 0.841 5.410 4.570 -0.001 0.000 0.321 80 c C -0.032 174.047 174.090 -0.019 0.000 1.245 80 c CA -0.456 55.875 56.329 0.002 0.000 1.523 80 c CB 0.498 43.012 42.510 0.007 0.000 2.178 80 c HN 0.887 nan 8.230 nan 0.000 0.488 81 R N 4.746 125.210 120.500 -0.059 0.000 2.343 81 R HA 0.755 5.095 4.340 -0.001 0.000 0.320 81 R C -1.675 174.555 176.300 -0.116 0.000 0.956 81 R CA -0.305 55.755 56.100 -0.066 0.000 0.836 81 R CB 1.254 31.521 30.300 -0.054 0.000 1.151 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 4.237 124.087 119.914 -0.106 0.000 2.540 82 V HA 0.406 4.526 4.120 -0.001 0.000 0.302 82 V C -0.659 175.374 176.094 -0.102 0.000 1.035 82 V CA -0.941 61.271 62.300 -0.146 0.000 0.873 82 V CB 1.840 33.566 31.823 -0.161 0.000 0.992 82 V HN 0.745 nan 8.190 nan 0.000 0.428 83 N N 2.295 120.932 118.700 -0.105 0.000 2.258 83 N HA 0.538 5.278 4.740 -0.001 0.000 0.299 83 N C -1.283 174.224 175.510 -0.006 0.000 1.047 83 N CA -0.455 52.565 53.050 -0.050 0.000 0.814 83 N CB 1.622 40.076 38.487 -0.054 0.000 1.413 83 N HN 0.908 nan 8.380 nan 0.000 0.478 84 H N 1.445 120.456 119.070 -0.100 0.000 3.042 84 H HA 0.180 4.736 4.556 -0.001 0.000 0.346 84 H C 0.601 175.909 175.328 -0.032 0.000 1.294 84 H CA -0.483 55.514 56.048 -0.085 0.000 1.141 84 H CB 1.480 31.176 29.762 -0.111 0.000 1.872 84 H HN 0.279 nan 8.280 nan 0.000 0.541 85 V N 0.976 120.595 119.914 -0.492 0.000 2.688 85 V HA -0.178 3.942 4.120 -0.001 0.000 0.256 85 V C 1.866 177.912 176.094 -0.080 0.000 1.084 85 V CA 2.244 64.392 62.300 -0.253 0.000 1.103 85 V CB -1.586 30.078 31.823 -0.266 0.000 0.688 85 V HN 0.791 nan 8.190 nan 0.000 0.480 86 T N -1.770 112.824 114.554 0.067 0.000 3.160 86 T HA 0.276 4.626 4.350 -0.001 0.000 0.257 86 T C 0.462 175.230 174.700 0.113 0.000 1.147 86 T CA 0.223 62.422 62.100 0.165 0.000 1.064 86 T CB -0.637 68.414 68.868 0.305 0.000 0.949 86 T HN 0.474 nan 8.240 nan 0.000 0.526 87 L N 2.134 123.408 121.223 0.085 0.000 2.313 87 L HA 0.398 4.738 4.340 -0.001 0.000 0.283 87 L C 1.509 178.392 176.870 0.021 0.000 1.013 87 L CA -0.773 54.097 54.840 0.051 0.000 0.816 87 L CB 1.826 43.913 42.059 0.046 0.000 1.236 87 L HN 0.148 nan 8.230 nan 0.000 0.419 88 S N 1.608 117.319 115.700 0.018 0.000 2.442 88 S HA -0.095 4.374 4.470 -0.001 0.000 0.236 88 S C 0.419 175.020 174.600 0.002 0.000 1.007 88 S CA 0.422 58.627 58.200 0.008 0.000 0.965 88 S CB -0.239 62.967 63.200 0.009 0.000 0.773 88 S HN 0.766 nan 8.310 nan 0.000 0.504 89 Q N -1.047 118.755 119.800 0.003 0.000 2.578 89 Q HA 0.530 4.869 4.340 -0.001 0.000 0.284 89 Q C -3.587 172.410 176.000 -0.005 0.000 0.960 89 Q CA -2.346 53.455 55.803 -0.003 0.000 0.809 89 Q CB 0.244 28.981 28.738 -0.002 0.000 1.462 89 Q HN -0.088 nan 8.270 nan 0.000 0.392 90 P HA -0.034 nan 4.420 nan 0.000 0.262 90 P C -1.225 176.066 177.300 -0.015 0.000 1.182 90 P CA 0.258 63.345 63.100 -0.021 0.000 0.761 90 P CB 0.424 32.108 31.700 -0.026 0.000 0.795 91 K N 3.717 124.105 120.400 -0.020 0.000 2.159 91 K HA 0.494 4.814 4.320 -0.001 0.000 0.266 91 K C -0.792 175.800 176.600 -0.013 0.000 0.975 91 K CA -0.569 55.712 56.287 -0.011 0.000 0.865 91 K CB 0.604 33.099 32.500 -0.009 0.000 1.087 91 K HN 0.399 nan 8.250 nan 0.000 0.446 92 I N 4.490 125.062 120.570 0.002 0.000 2.436 92 I HA 0.254 4.424 4.170 -0.001 0.000 0.289 92 I C -0.938 175.197 176.117 0.031 0.000 1.010 92 I CA -1.156 60.151 61.300 0.011 0.000 1.098 92 I CB 2.031 40.038 38.000 0.012 0.000 1.266 92 I HN 0.283 nan 8.210 nan 0.000 0.434 93 V N 6.694 126.636 119.914 0.047 0.000 2.409 93 V HA 0.345 4.464 4.120 -0.001 0.000 0.291 93 V C 0.017 176.176 176.094 0.109 0.000 1.020 93 V CA -0.919 61.425 62.300 0.074 0.000 0.848 93 V CB 1.755 33.630 31.823 0.085 0.000 0.990 93 V HN 0.635 nan 8.190 nan 0.000 0.430 94 K N 2.994 123.463 120.400 0.115 0.000 2.144 94 K HA 0.261 4.580 4.320 -0.001 0.000 0.270 94 K C -0.637 176.105 176.600 0.237 0.000 1.005 94 K CA -0.521 55.861 56.287 0.158 0.000 0.932 94 K CB 1.374 33.939 32.500 0.108 0.000 1.021 94 K HN 0.673 nan 8.250 nan 0.000 0.462 95 W N 3.399 124.763 121.300 0.106 0.000 2.266 95 W HA 0.090 4.749 4.660 -0.001 0.000 0.317 95 W C -0.657 175.938 176.519 0.126 0.000 1.310 95 W CA -0.127 57.290 57.345 0.119 0.000 1.207 95 W CB 0.452 29.990 29.460 0.130 0.000 1.199 95 W HN 0.472 nan 8.180 nan 0.000 0.544 96 D N 4.954 125.132 120.400 -0.369 0.000 2.542 96 D HA 0.249 4.889 4.640 -0.001 0.000 0.252 96 D C 1.011 176.990 176.300 -0.535 0.000 1.222 96 D CA -0.503 53.220 54.000 -0.463 0.000 0.895 96 D CB 1.185 41.895 40.800 -0.149 0.000 1.207 96 D HN 0.558 nan 8.370 nan 0.000 0.558 97 R N 2.021 122.079 120.500 -0.738 0.000 2.204 97 R HA -0.154 4.186 4.340 -0.001 0.000 0.253 97 R C 0.157 176.409 176.300 -0.079 0.000 1.172 97 R CA 1.326 57.218 56.100 -0.345 0.000 0.994 97 R CB -0.081 30.046 30.300 -0.287 0.000 0.874 97 R HN 0.446 nan 8.270 nan 0.000 0.462 98 D N -0.442 119.901 120.400 -0.095 0.000 2.349 98 D HA 0.075 4.715 4.640 -0.001 0.000 0.224 98 D C 0.777 177.082 176.300 0.009 0.000 1.029 98 D CA 0.912 54.895 54.000 -0.027 0.000 0.879 98 D CB 0.221 40.999 40.800 -0.038 0.000 0.906 98 D HN 0.217 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.620 119.600 0.034 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.342 55.300 0.070 0.000 0.988 99 M CB 0.000 32.636 32.600 0.060 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411