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 1jch_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLKLDLTWFD KSTEDFKGEE YSKDFGDDGS VMESLGVPFK DNVNNGCFDV DATA SEQUENCE IAEWVPLLQP YFNHQIDISD NEYFVSFDYR DGDW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.936 174.900 0.060 0.000 0.946 1 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 2 L N 0.862 122.284 121.223 0.331 0.000 2.439 2 L HA 0.806 5.146 4.340 -0.000 0.000 0.269 2 L C 0.004 177.089 176.870 0.359 0.000 1.179 2 L CA 0.165 55.292 54.840 0.477 0.000 0.828 2 L CB 0.584 42.920 42.059 0.462 0.000 1.106 2 L HN 0.366 nan 8.230 nan 0.000 0.467 3 K N 3.730 124.325 120.400 0.324 0.000 2.509 3 K HA 0.588 4.908 4.320 -0.000 0.000 0.266 3 K C -1.734 174.974 176.600 0.181 0.000 0.987 3 K CA -0.929 55.479 56.287 0.201 0.000 0.868 3 K CB 1.873 34.318 32.500 -0.093 0.000 1.421 3 K HN 0.387 nan 8.250 nan 0.000 0.444 4 L N 1.409 122.735 121.223 0.172 0.000 2.296 4 L HA 0.290 4.630 4.340 -0.000 0.000 0.286 4 L C -0.580 176.376 176.870 0.143 0.000 1.023 4 L CA -0.212 54.766 54.840 0.229 0.000 0.812 4 L CB 1.333 43.625 42.059 0.389 0.000 1.223 4 L HN 0.458 nan 8.230 nan 0.000 0.421 5 D N 3.373 123.766 120.400 -0.011 0.000 2.280 5 D HA 0.360 5.000 4.640 -0.000 0.000 0.236 5 D C -1.307 174.990 176.300 -0.005 0.000 1.082 5 D CA -0.310 53.623 54.000 -0.111 0.000 0.834 5 D CB 1.600 42.318 40.800 -0.137 0.000 1.100 5 D HN 0.267 nan 8.370 nan 0.000 0.486 6 L N 3.623 124.834 121.223 -0.019 0.000 2.333 6 L HA 0.483 4.823 4.340 -0.000 0.000 0.280 6 L C -0.364 176.598 176.870 0.155 0.000 1.004 6 L CA -0.188 54.621 54.840 -0.052 0.000 0.820 6 L CB 1.861 43.562 42.059 -0.596 0.000 1.247 6 L HN 0.390 nan 8.230 nan 0.000 0.416 7 T N 0.669 115.354 114.554 0.219 0.000 2.900 7 T HA 0.799 5.149 4.350 -0.000 0.000 0.295 7 T C -1.205 173.556 174.700 0.102 0.000 1.044 7 T CA -0.621 61.479 62.100 0.000 0.000 0.995 7 T CB 1.329 70.202 68.868 0.009 0.000 1.072 7 T HN 0.701 nan 8.240 nan 0.000 0.473 8 W N 1.413 122.257 121.300 -0.760 0.000 3.217 8 W HA 0.799 5.459 4.660 -0.000 0.000 0.323 8 W C -2.557 173.254 176.519 -1.181 0.000 1.216 8 W CA -1.653 55.214 57.345 -0.797 0.000 1.194 8 W CB 0.866 29.555 29.460 -1.286 0.000 1.397 8 W HN 0.595 nan 8.180 nan 0.000 0.537 9 F N 1.213 121.069 119.950 -0.156 0.000 2.620 9 F HA 0.306 4.833 4.527 -0.000 0.000 0.320 9 F C 0.281 176.085 175.800 0.006 0.000 1.069 9 F CA -1.424 56.507 58.000 -0.114 0.000 0.953 9 F CB 1.142 40.119 39.000 -0.038 0.000 1.322 9 F HN 0.440 nan 8.300 nan 0.000 0.479 10 D N 1.481 121.996 120.400 0.191 0.000 2.383 10 D HA 0.001 4.641 4.640 -0.000 0.000 0.252 10 D C 0.118 176.512 176.300 0.157 0.000 1.166 10 D CA -0.004 54.087 54.000 0.152 0.000 0.879 10 D CB 0.937 41.807 40.800 0.117 0.000 1.164 10 D HN 0.496 nan 8.370 nan 0.000 0.462 11 K N 2.409 122.891 120.400 0.138 0.000 2.914 11 K HA 0.012 4.332 4.320 -0.000 0.000 0.246 11 K C 0.333 176.985 176.600 0.088 0.000 0.949 11 K CA 0.111 56.468 56.287 0.116 0.000 1.136 11 K CB 0.201 32.763 32.500 0.103 0.000 0.976 11 K HN 0.250 nan 8.250 nan 0.000 0.473 12 S N -1.517 114.234 115.700 0.086 0.000 2.660 12 S HA -0.065 4.405 4.470 -0.000 0.000 0.262 12 S C 1.467 176.103 174.600 0.059 0.000 1.006 12 S CA 0.157 58.395 58.200 0.064 0.000 1.174 12 S CB 0.546 63.780 63.200 0.057 0.000 0.939 12 S HN 0.525 nan 8.310 nan 0.000 0.438 13 T N -0.022 114.575 114.554 0.072 0.000 3.022 13 T HA 0.322 4.672 4.350 -0.000 0.000 0.250 13 T C 0.399 175.144 174.700 0.074 0.000 1.060 13 T CA 0.795 62.934 62.100 0.065 0.000 1.013 13 T CB -0.151 68.758 68.868 0.069 0.000 0.982 13 T HN 0.342 nan 8.240 nan 0.000 0.508 14 E N 0.745 121.005 120.200 0.099 0.000 3.547 14 E HA -0.150 4.200 4.350 -0.000 0.000 0.300 14 E C -0.942 175.781 176.600 0.205 0.000 0.857 14 E CA 0.812 57.274 56.400 0.103 0.000 1.039 14 E CB -1.520 28.183 29.700 0.004 0.000 1.524 14 E HN 0.650 nan 8.360 nan 0.000 0.457 15 D N 0.243 120.766 120.400 0.204 0.000 2.414 15 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 15 D C 0.149 176.651 176.300 0.336 0.000 1.129 15 D CA 0.082 54.227 54.000 0.241 0.000 0.885 15 D CB 0.217 41.099 40.800 0.136 0.000 1.198 15 D HN -0.026 nan 8.370 nan 0.000 0.437 16 F N 2.107 122.149 119.950 0.154 0.000 2.571 16 F HA -0.014 4.513 4.527 -0.000 0.000 0.384 16 F C 1.379 176.926 175.800 -0.422 0.000 1.058 16 F CA 0.405 58.209 58.000 -0.327 0.000 1.200 16 F CB 0.588 39.446 39.000 -0.236 0.000 1.077 16 F HN 0.268 nan 8.300 nan 0.000 0.558 17 K N 3.593 123.414 120.400 -0.964 0.000 2.365 17 K HA 0.447 4.767 4.320 -0.000 0.000 0.195 17 K C 0.321 176.228 176.600 -1.155 0.000 1.079 17 K CA 0.567 56.444 56.287 -0.683 0.000 0.979 17 K CB 0.262 32.517 32.500 -0.409 0.000 0.929 17 K HN 0.884 nan 8.250 nan 0.000 0.523 18 G N 0.409 107.730 108.800 -2.465 0.000 2.340 18 G HA2 0.153 4.113 3.960 -0.000 0.000 0.298 18 G HA3 0.153 4.113 3.960 -0.000 0.000 0.298 18 G C -2.044 171.252 174.900 -2.674 0.000 1.498 18 G CA -0.715 42.985 45.100 -2.333 0.000 0.847 18 G HN 0.067 nan 8.290 nan 0.000 0.594 19 E N -0.373 119.029 120.200 -1.329 0.000 2.321 19 E HA 0.522 4.872 4.350 -0.000 0.000 0.281 19 E C -1.424 175.191 176.600 0.027 0.000 0.910 19 E CA -0.659 55.446 56.400 -0.492 0.000 0.770 19 E CB 2.183 31.819 29.700 -0.107 0.000 1.225 19 E HN 0.552 nan 8.360 nan 0.000 0.417 20 E N 4.206 124.591 120.200 0.309 0.000 2.248 20 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 20 E C -1.375 175.530 176.600 0.508 0.000 0.877 20 E CA -0.668 55.964 56.400 0.386 0.000 0.759 20 E CB 1.052 31.015 29.700 0.438 0.000 1.182 20 E HN 0.396 nan 8.360 nan 0.000 0.418 21 Y N 1.052 121.494 120.300 0.237 0.000 2.334 21 Y HA 0.249 4.799 4.550 -0.000 0.000 0.325 21 Y C 0.903 177.001 175.900 0.329 0.000 1.308 21 Y CA -0.619 57.629 58.100 0.247 0.000 1.389 21 Y CB 1.457 39.980 38.460 0.104 0.000 1.328 21 Y HN 0.577 nan 8.280 nan 0.000 0.532 22 S N 0.462 116.411 115.700 0.415 0.000 2.718 22 S HA 0.653 5.123 4.470 -0.000 0.000 0.300 22 S C -0.817 173.843 174.600 0.101 0.000 1.117 22 S CA -1.127 57.228 58.200 0.257 0.000 1.002 22 S CB 1.458 64.787 63.200 0.216 0.000 1.092 22 S HN 0.476 nan 8.310 nan 0.000 0.542 23 K N 0.292 120.680 120.400 -0.020 0.000 2.230 23 K HA 0.340 4.660 4.320 -0.000 0.000 0.253 23 K C -0.535 175.914 176.600 -0.253 0.000 1.008 23 K CA -0.184 55.999 56.287 -0.173 0.000 0.910 23 K CB -0.258 32.076 32.500 -0.276 0.000 0.994 23 K HN 0.648 nan 8.250 nan 0.000 0.495 24 D N -0.491 119.748 120.400 -0.268 0.000 2.304 24 D HA 0.183 4.823 4.640 -0.000 0.000 0.247 24 D C -0.751 175.379 176.300 -0.283 0.000 1.089 24 D CA -0.348 53.547 54.000 -0.174 0.000 0.910 24 D CB 0.358 41.056 40.800 -0.170 0.000 1.199 24 D HN 0.489 nan 8.370 nan 0.000 0.426 25 F N 1.725 121.663 119.950 -0.020 0.000 2.683 25 F HA 0.329 4.856 4.527 -0.000 0.000 0.306 25 F C 1.649 177.473 175.800 0.039 0.000 1.102 25 F CA 0.146 58.148 58.000 0.003 0.000 1.244 25 F CB 0.364 39.355 39.000 -0.014 0.000 1.029 25 F HN 0.645 nan 8.300 nan 0.000 0.545 26 G N 1.007 109.909 108.800 0.172 0.000 2.665 26 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.326 26 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.326 26 G C 0.647 175.703 174.900 0.260 0.000 1.231 26 G CA 0.870 46.066 45.100 0.160 0.000 0.992 26 G HN 0.309 nan 8.290 nan 0.000 0.549 27 D N 1.567 122.083 120.400 0.192 0.000 2.463 27 D HA 0.209 4.849 4.640 -0.000 0.000 0.224 27 D C 0.057 176.398 176.300 0.068 0.000 1.174 27 D CA 0.104 54.196 54.000 0.153 0.000 0.829 27 D CB 0.362 41.220 40.800 0.097 0.000 0.993 27 D HN 0.336 nan 8.370 nan 0.000 0.497 28 D N 0.427 120.904 120.400 0.127 0.000 2.508 28 D HA 0.123 4.763 4.640 -0.000 0.000 0.224 28 D C 1.724 178.050 176.300 0.044 0.000 1.171 28 D CA -0.274 53.790 54.000 0.106 0.000 1.006 28 D CB 0.235 41.147 40.800 0.186 0.000 1.073 28 D HN 0.108 nan 8.370 nan 0.000 0.513 29 G N 1.847 110.644 108.800 -0.005 0.000 2.499 29 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.221 29 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.221 29 G C 1.700 176.661 174.900 0.102 0.000 1.109 29 G CA 1.111 46.247 45.100 0.060 0.000 0.749 29 G HN 0.553 nan 8.290 nan 0.000 0.568 30 S N 0.937 116.667 115.700 0.051 0.000 2.425 30 S HA -0.352 4.118 4.470 -0.000 0.000 0.256 30 S C 2.238 176.748 174.600 -0.150 0.000 1.101 30 S CA 2.634 60.819 58.200 -0.025 0.000 1.188 30 S CB -1.193 62.012 63.200 0.009 0.000 1.085 30 S HN 0.464 nan 8.310 nan 0.000 0.439 31 V N 2.104 121.865 119.914 -0.255 0.000 2.439 31 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 31 V C 2.694 178.520 176.094 -0.446 0.000 1.074 31 V CA 2.463 64.528 62.300 -0.391 0.000 1.076 31 V CB -1.099 30.303 31.823 -0.702 0.000 0.664 31 V HN 0.533 nan 8.190 nan 0.000 0.461 32 M N -0.436 118.876 119.600 -0.479 0.000 2.132 32 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 32 M C 2.323 178.328 176.300 -0.493 0.000 1.065 32 M CA 1.598 56.521 55.300 -0.629 0.000 1.122 32 M CB -0.469 31.767 32.600 -0.607 0.000 1.365 32 M HN 0.459 nan 8.290 nan 0.000 0.411 33 E N -0.182 119.792 120.200 -0.376 0.000 2.265 33 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 33 E C 1.877 178.330 176.600 -0.244 0.000 0.996 33 E CA 1.223 57.431 56.400 -0.320 0.000 0.832 33 E CB -0.172 29.384 29.700 -0.240 0.000 0.756 33 E HN 0.455 nan 8.360 nan 0.000 0.491 34 S N 0.942 116.495 115.700 -0.244 0.000 2.436 34 S HA 0.033 4.503 4.470 -0.000 0.000 0.228 34 S C 1.981 176.425 174.600 -0.259 0.000 1.014 34 S CA 0.448 58.529 58.200 -0.198 0.000 0.950 34 S CB 0.064 63.164 63.200 -0.168 0.000 0.784 34 S HN 0.189 nan 8.310 nan 0.000 0.504 35 L N 0.284 121.261 121.223 -0.410 0.000 2.416 35 L HA 0.223 4.563 4.340 -0.000 0.000 0.216 35 L C 1.975 178.699 176.870 -0.243 0.000 1.098 35 L CA 0.666 55.143 54.840 -0.605 0.000 0.840 35 L CB -0.314 41.076 42.059 -1.114 0.000 0.981 35 L HN 0.539 nan 8.230 nan 0.000 0.462 36 G N -0.217 108.446 108.800 -0.228 0.000 2.234 36 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 36 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 36 G C 0.366 175.170 174.900 -0.159 0.000 0.997 36 G CA 0.048 45.072 45.100 -0.127 0.000 0.623 36 G HN 0.062 nan 8.290 nan 0.000 0.514 37 V N 3.208 122.982 119.914 -0.234 0.000 2.485 37 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 37 V C -1.196 174.716 176.094 -0.303 0.000 1.022 37 V CA -0.582 61.559 62.300 -0.266 0.000 1.067 37 V CB 0.879 32.449 31.823 -0.422 0.000 0.967 37 V HN 0.205 nan 8.190 nan 0.000 0.479 38 P HA 0.213 nan 4.420 nan 0.000 0.272 38 P C 0.408 177.653 177.300 -0.092 0.000 1.223 38 P CA -0.352 62.615 63.100 -0.221 0.000 0.784 38 P CB 0.455 32.107 31.700 -0.080 0.000 0.923 39 F N 0.655 120.570 119.950 -0.060 0.000 2.046 39 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 39 F C 1.497 177.306 175.800 0.016 0.000 1.123 39 F CA 1.140 59.111 58.000 -0.048 0.000 1.199 39 F CB -1.215 37.743 39.000 -0.070 0.000 0.972 39 F HN 0.232 nan 8.300 nan 0.000 0.474 40 K N 1.773 122.306 120.400 0.222 0.000 2.513 40 K HA -0.194 4.126 4.320 -0.000 0.000 0.275 40 K C -0.052 176.640 176.600 0.153 0.000 1.025 40 K CA 0.694 57.069 56.287 0.146 0.000 1.125 40 K CB -0.096 32.464 32.500 0.100 0.000 0.843 40 K HN 0.322 nan 8.250 nan 0.000 0.486 41 D N 2.786 123.266 120.400 0.133 0.000 2.792 41 D HA -0.231 4.409 4.640 -0.000 0.000 0.231 41 D C -0.303 176.119 176.300 0.203 0.000 1.160 41 D CA 0.904 54.986 54.000 0.136 0.000 0.697 41 D CB -0.653 40.212 40.800 0.109 0.000 1.070 41 D HN 0.672 nan 8.370 nan 0.000 0.426 42 N N -1.189 117.666 118.700 0.259 0.000 2.104 42 N HA 0.027 4.767 4.740 -0.000 0.000 0.227 42 N C 0.084 175.840 175.510 0.411 0.000 1.321 42 N CA 0.003 53.299 53.050 0.410 0.000 0.877 42 N CB 1.093 39.912 38.487 0.553 0.000 1.117 42 N HN 0.009 nan 8.380 nan 0.000 0.486 43 V N 3.735 123.820 119.914 0.284 0.000 2.470 43 V HA 0.106 4.226 4.120 -0.000 0.000 0.276 43 V C 0.212 176.424 176.094 0.197 0.000 1.040 43 V CA -0.136 62.311 62.300 0.246 0.000 1.008 43 V CB 0.378 32.261 31.823 0.101 0.000 0.990 43 V HN 0.326 nan 8.190 nan 0.000 0.477 44 N N 3.250 122.082 118.700 0.220 0.000 2.708 44 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 44 N C 0.041 175.616 175.510 0.109 0.000 1.123 44 N CA 1.481 54.623 53.050 0.152 0.000 0.739 44 N CB -1.316 37.249 38.487 0.129 0.000 1.113 44 N HN 0.935 nan 8.380 nan 0.000 0.561 45 N N -0.232 118.543 118.700 0.125 0.000 2.700 45 N HA 0.505 5.245 4.740 -0.000 0.000 0.242 45 N C -0.639 174.896 175.510 0.040 0.000 1.541 45 N CA 0.432 53.527 53.050 0.075 0.000 0.764 45 N CB 0.436 38.971 38.487 0.080 0.000 1.319 45 N HN 0.468 nan 8.380 nan 0.000 0.518 46 G N 0.273 109.061 108.800 -0.020 0.000 2.352 46 G HA2 0.195 4.155 3.960 -0.000 0.000 0.303 46 G HA3 0.195 4.155 3.960 -0.000 0.000 0.303 46 G C -1.611 173.165 174.900 -0.206 0.000 1.593 46 G CA -0.722 44.264 45.100 -0.190 0.000 0.963 46 G HN 0.270 nan 8.290 nan 0.000 0.685 47 C N 2.137 121.263 119.300 -0.291 0.000 3.002 47 C HA 0.590 5.050 4.460 -0.000 0.000 0.248 47 C C 0.080 175.052 174.990 -0.030 0.000 1.153 47 C CA -1.138 57.821 59.018 -0.098 0.000 1.502 47 C CB -2.022 25.692 27.740 -0.042 0.000 1.805 47 C HN 0.480 nan 8.230 nan 0.000 0.450 48 F N 2.245 122.277 119.950 0.136 0.000 2.496 48 F HA 0.268 4.795 4.527 -0.000 0.000 0.344 48 F C 0.844 176.774 175.800 0.216 0.000 1.155 48 F CA 0.062 58.180 58.000 0.197 0.000 1.302 48 F CB 0.595 39.771 39.000 0.293 0.000 1.159 48 F HN 0.470 nan 8.300 nan 0.000 0.595 49 D N 0.537 121.093 120.400 0.260 0.000 2.277 49 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 49 D C -0.534 175.692 176.300 -0.124 0.000 1.134 49 D CA -0.503 53.445 54.000 -0.086 0.000 0.863 49 D CB 0.878 41.529 40.800 -0.248 0.000 1.143 49 D HN 0.157 nan 8.370 nan 0.000 0.458 50 V N 2.719 122.598 119.914 -0.059 0.000 2.450 50 V HA 0.009 4.129 4.120 -0.000 0.000 0.281 50 V C 0.150 176.167 176.094 -0.129 0.000 1.019 50 V CA -0.096 62.263 62.300 0.097 0.000 1.062 50 V CB 0.268 32.212 31.823 0.203 0.000 0.979 50 V HN 0.497 nan 8.190 nan 0.000 0.477 51 I N 6.039 126.405 120.570 -0.340 0.000 2.377 51 I HA 0.587 4.756 4.170 -0.000 0.000 0.293 51 I C 1.187 177.220 176.117 -0.139 0.000 0.987 51 I CA 0.149 61.247 61.300 -0.336 0.000 1.185 51 I CB 1.138 38.815 38.000 -0.538 0.000 1.341 51 I HN 0.683 nan 8.210 nan 0.000 0.455 52 A N 7.211 129.986 122.820 -0.074 0.000 1.886 52 A HA -0.322 3.998 4.320 -0.000 0.000 0.240 52 A C 1.837 179.451 177.584 0.051 0.000 1.875 52 A CA 2.680 54.706 52.037 -0.017 0.000 0.760 52 A CB -1.233 17.749 19.000 -0.030 0.000 0.849 52 A HN 0.834 nan 8.150 nan 0.000 0.505 53 E N -1.525 118.702 120.200 0.045 0.000 2.208 53 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 53 E C 1.681 178.458 176.600 0.294 0.000 1.014 53 E CA 1.790 58.270 56.400 0.133 0.000 0.819 53 E CB -0.612 29.161 29.700 0.122 0.000 0.735 53 E HN 0.901 nan 8.360 nan 0.000 0.469 54 W N 1.319 122.615 121.300 -0.007 0.000 2.476 54 W HA 0.068 4.728 4.660 -0.000 0.000 0.281 54 W C 2.565 179.094 176.519 0.018 0.000 1.230 54 W CA 0.181 57.534 57.345 0.013 0.000 1.287 54 W CB -1.093 28.384 29.460 0.028 0.000 1.108 54 W HN -0.088 nan 8.180 nan 0.000 0.567 55 V N 1.930 121.964 119.914 0.199 0.000 2.236 55 V HA -0.318 3.802 4.120 -0.000 0.000 0.255 55 V C -0.201 175.934 176.094 0.068 0.000 1.068 55 V CA 2.495 64.841 62.300 0.076 0.000 1.044 55 V CB -2.442 29.367 31.823 -0.024 0.000 0.653 55 V HN -0.017 nan 8.190 nan 0.000 0.448 56 P HA -0.133 nan 4.420 nan 0.000 0.217 56 P C 1.473 178.792 177.300 0.031 0.000 1.148 56 P CA 1.396 64.511 63.100 0.025 0.000 0.828 56 P CB -0.096 31.619 31.700 0.025 0.000 0.783 57 L N -3.049 118.206 121.223 0.054 0.000 2.477 57 L HA 0.083 4.423 4.340 -0.000 0.000 0.220 57 L C 2.110 179.066 176.870 0.143 0.000 1.106 57 L CA 1.018 55.888 54.840 0.050 0.000 0.851 57 L CB -0.862 41.182 42.059 -0.026 0.000 0.994 57 L HN -0.059 nan 8.230 nan 0.000 0.462 58 L N -1.529 119.802 121.223 0.181 0.000 2.189 58 L HA -0.024 4.316 4.340 -0.000 0.000 0.199 58 L C 2.505 179.613 176.870 0.398 0.000 1.074 58 L CA 0.316 55.362 54.840 0.342 0.000 0.783 58 L CB -0.278 42.028 42.059 0.411 0.000 0.955 58 L HN 0.179 nan 8.230 nan 0.000 0.460 59 Q N 1.066 121.024 119.800 0.263 0.000 2.250 59 Q HA -0.223 4.117 4.340 -0.000 0.000 0.215 59 Q C -0.985 175.054 176.000 0.064 0.000 1.002 59 Q CA 2.110 58.016 55.803 0.171 0.000 0.910 59 Q CB -1.459 27.302 28.738 0.039 0.000 0.939 59 Q HN 0.204 nan 8.270 nan 0.000 0.416 60 P HA -0.099 nan 4.420 nan 0.000 0.249 60 P C -0.676 176.274 177.300 -0.583 0.000 1.227 60 P CA 1.118 63.987 63.100 -0.384 0.000 0.753 60 P CB -0.293 31.046 31.700 -0.601 0.000 0.966 61 Y N -4.472 115.704 120.300 -0.207 0.000 2.861 61 Y HA 0.290 4.840 4.550 -0.000 0.000 0.284 61 Y C -0.011 175.568 175.900 -0.535 0.000 1.006 61 Y CA -0.481 57.382 58.100 -0.395 0.000 1.245 61 Y CB 0.324 38.442 38.460 -0.570 0.000 1.415 61 Y HN -0.250 nan 8.280 nan 0.000 0.586 62 F N 0.743 120.831 119.950 0.230 0.000 2.539 62 F HA 0.393 4.920 4.527 -0.000 0.000 0.328 62 F C 0.355 176.236 175.800 0.134 0.000 1.148 62 F CA -1.573 56.543 58.000 0.194 0.000 0.940 62 F CB 0.984 40.103 39.000 0.199 0.000 1.194 62 F HN -0.080 nan 8.300 nan 0.000 0.438 63 N N 1.967 120.844 118.700 0.295 0.000 2.678 63 N HA -0.131 4.609 4.740 -0.000 0.000 0.223 63 N C -0.587 175.056 175.510 0.222 0.000 1.455 63 N CA 0.366 53.533 53.050 0.195 0.000 0.907 63 N CB -0.778 37.808 38.487 0.164 0.000 1.239 63 N HN 0.618 nan 8.380 nan 0.000 0.497 64 H N -0.137 118.994 119.070 0.102 0.000 2.744 64 H HA 0.194 4.750 4.556 -0.000 0.000 0.339 64 H C -0.613 174.653 175.328 -0.103 0.000 1.004 64 H CA -0.868 55.164 56.048 -0.028 0.000 1.257 64 H CB 0.975 30.645 29.762 -0.155 0.000 1.552 64 H HN -0.138 nan 8.280 nan 0.000 0.522 65 Q N 5.284 124.683 119.800 -0.668 0.000 2.301 65 Q HA 0.144 4.484 4.340 -0.000 0.000 0.262 65 Q C -0.448 175.066 176.000 -0.810 0.000 1.168 65 Q CA 0.181 55.663 55.803 -0.536 0.000 0.908 65 Q CB -0.349 28.196 28.738 -0.322 0.000 1.348 65 Q HN 0.706 nan 8.270 nan 0.000 0.441 66 I N 3.694 123.893 120.570 -0.618 0.000 2.624 66 I HA -0.048 4.122 4.170 -0.000 0.000 0.307 66 I C 0.243 176.034 176.117 -0.544 0.000 1.191 66 I CA 0.052 60.892 61.300 -0.766 0.000 1.708 66 I CB -0.312 37.239 38.000 -0.748 0.000 1.521 66 I HN 0.554 nan 8.210 nan 0.000 0.805 67 D N 6.353 126.574 120.400 -0.298 0.000 2.489 67 D HA 0.012 4.652 4.640 -0.000 0.000 0.237 67 D C 1.260 177.589 176.300 0.048 0.000 1.212 67 D CA -0.089 53.861 54.000 -0.085 0.000 1.058 67 D CB 0.338 41.141 40.800 0.006 0.000 1.098 67 D HN 0.587 nan 8.370 nan 0.000 0.509 68 I N 0.399 120.929 120.570 -0.067 0.000 3.620 68 I HA 0.013 4.183 4.170 -0.000 0.000 0.305 68 I C 0.937 177.096 176.117 0.071 0.000 1.243 68 I CA 0.298 61.623 61.300 0.042 0.000 1.196 68 I CB -0.077 37.887 38.000 -0.060 0.000 1.004 68 I HN 0.148 nan 8.210 nan 0.000 0.487 69 S N -2.114 113.623 115.700 0.061 0.000 2.540 69 S HA 0.166 4.636 4.470 -0.000 0.000 0.222 69 S C 0.968 175.612 174.600 0.074 0.000 1.008 69 S CA -0.008 58.223 58.200 0.051 0.000 0.939 69 S CB 0.141 63.356 63.200 0.024 0.000 0.865 69 S HN 0.458 nan 8.310 nan 0.000 0.499 70 D N 1.238 121.702 120.400 0.107 0.000 2.479 70 D HA 0.358 4.998 4.640 -0.000 0.000 0.221 70 D C -0.316 176.077 176.300 0.155 0.000 1.104 70 D CA 0.162 54.230 54.000 0.114 0.000 0.849 70 D CB 0.463 41.324 40.800 0.102 0.000 1.072 70 D HN 0.311 nan 8.370 nan 0.000 0.502 71 N N -0.112 118.719 118.700 0.217 0.000 2.647 71 N HA 0.287 5.027 4.740 -0.000 0.000 0.266 71 N C -1.043 174.593 175.510 0.210 0.000 1.373 71 N CA -0.531 52.641 53.050 0.203 0.000 0.807 71 N CB 1.445 40.030 38.487 0.163 0.000 1.513 71 N HN -0.115 nan 8.380 nan 0.000 0.505 72 E N 0.124 120.405 120.200 0.135 0.000 2.179 72 E HA 0.412 4.762 4.350 -0.000 0.000 0.275 72 E C -1.122 175.491 176.600 0.022 0.000 0.945 72 E CA -0.404 56.089 56.400 0.155 0.000 0.792 72 E CB 1.298 31.163 29.700 0.276 0.000 1.125 72 E HN 0.371 nan 8.360 nan 0.000 0.397 73 Y N 1.622 121.884 120.300 -0.064 0.000 2.446 73 Y HA 0.492 5.042 4.550 -0.000 0.000 0.345 73 Y C -0.644 175.065 175.900 -0.319 0.000 0.984 73 Y CA -0.684 57.432 58.100 0.027 0.000 1.058 73 Y CB 1.168 39.636 38.460 0.013 0.000 1.220 73 Y HN 0.389 nan 8.280 nan 0.000 0.455 74 F N 0.914 121.049 119.950 0.309 0.000 2.599 74 F HA 0.716 5.243 4.527 -0.000 0.000 0.311 74 F C -0.851 175.062 175.800 0.189 0.000 1.076 74 F CA -1.186 56.954 58.000 0.232 0.000 0.937 74 F CB 1.841 40.951 39.000 0.182 0.000 1.282 74 F HN 0.176 nan 8.300 nan 0.000 0.460 75 V N 1.769 121.883 119.914 0.333 0.000 2.760 75 V HA 0.788 4.908 4.120 -0.000 0.000 0.309 75 V C -1.288 174.773 176.094 -0.055 0.000 1.077 75 V CA -0.455 61.929 62.300 0.140 0.000 0.910 75 V CB 2.272 34.190 31.823 0.159 0.000 1.008 75 V HN 0.842 nan 8.190 nan 0.000 0.424 76 S N 5.425 121.006 115.700 -0.198 0.000 2.521 76 S HA 0.719 5.189 4.470 -0.000 0.000 0.295 76 S C -1.102 173.266 174.600 -0.387 0.000 1.098 76 S CA -0.529 57.492 58.200 -0.297 0.000 0.999 76 S CB 1.510 64.674 63.200 -0.060 0.000 1.034 76 S HN 0.455 nan 8.310 nan 0.000 0.483 77 F N 1.604 121.680 119.950 0.210 0.000 2.329 77 F HA 0.358 4.885 4.527 -0.000 0.000 0.362 77 F C 0.191 176.105 175.800 0.191 0.000 1.113 77 F CA -1.142 56.953 58.000 0.160 0.000 1.212 77 F CB -0.087 38.996 39.000 0.139 0.000 1.509 77 F HN 0.445 nan 8.300 nan 0.000 0.546 78 D N 1.568 122.147 120.400 0.299 0.000 2.256 78 D HA 0.121 4.760 4.640 -0.000 0.000 0.250 78 D C -0.957 175.639 176.300 0.493 0.000 1.093 78 D CA -0.004 54.197 54.000 0.335 0.000 0.882 78 D CB 1.856 42.839 40.800 0.305 0.000 1.185 78 D HN 0.456 nan 8.370 nan 0.000 0.437 79 Y N 1.628 122.085 120.300 0.262 0.000 2.331 79 Y HA 0.377 4.927 4.550 -0.000 0.000 0.326 79 Y C -1.038 174.940 175.900 0.130 0.000 1.020 79 Y CA -0.772 57.493 58.100 0.275 0.000 1.136 79 Y CB 1.079 39.638 38.460 0.166 0.000 1.157 79 Y HN 0.187 nan 8.280 nan 0.000 0.444 80 R N 4.359 124.710 120.500 -0.249 0.000 2.534 80 R HA 0.303 4.643 4.340 -0.000 0.000 0.301 80 R C -1.259 174.794 176.300 -0.412 0.000 0.961 80 R CA -1.050 54.776 56.100 -0.456 0.000 0.871 80 R CB 1.468 31.101 30.300 -1.111 0.000 1.170 80 R HN 0.750 nan 8.270 nan 0.000 0.446 81 D N 1.429 121.657 120.400 -0.287 0.000 2.478 81 D HA 0.259 4.899 4.640 -0.000 0.000 0.234 81 D C 1.163 177.439 176.300 -0.041 0.000 1.154 81 D CA 1.697 55.610 54.000 -0.145 0.000 0.874 81 D CB 0.503 41.291 40.800 -0.020 0.000 1.198 81 D HN 0.693 nan 8.370 nan 0.000 0.455 82 G N 1.900 110.707 108.800 0.012 0.000 2.598 82 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 82 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 82 G C -0.755 174.248 174.900 0.171 0.000 1.302 82 G CA -0.470 44.672 45.100 0.071 0.000 0.903 82 G HN 0.585 nan 8.290 nan 0.000 0.575 83 D N 0.705 121.207 120.400 0.170 0.000 2.277 83 D HA 0.657 5.297 4.640 -0.000 0.000 0.250 83 D C 0.594 177.121 176.300 0.378 0.000 1.032 83 D CA 1.053 55.170 54.000 0.195 0.000 0.947 83 D CB 1.154 42.003 40.800 0.082 0.000 1.159 83 D HN 0.831 nan 8.370 nan 0.000 0.460 84 W N 0.000 121.308 121.300 0.013 0.000 2.388 84 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 84 W CA 0.000 57.363 57.345 0.030 0.000 1.226 84 W CB 0.000 29.483 29.460 0.038 0.000 1.126 84 W HN 0.000 nan 8.180 nan 0.000 0.535