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 3f3r_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMVTQFKT ASEFDSAIAQ DKLVVVDFYA TWCGPSKMIA PMIEKFSEQY DATA SEQUENCE PQADFYKLDV DELGDVAQKN EVSAMPTLLL FKNGKEVAKV VGANPAAIKQ DATA SEQUENCE AIAANA 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.167 175.328 -0.268 0.000 0.993 -2 H CA 0.000 55.903 56.048 -0.242 0.000 1.023 -2 H CB 0.000 29.688 29.762 -0.124 0.000 1.292 -1 H N 1.022 120.033 119.070 -0.099 0.000 2.546 -1 H HA 0.131 4.922 4.556 0.391 0.000 0.365 -1 H C 0.224 175.409 175.328 -0.238 0.000 1.220 -1 H CA 0.024 55.887 56.048 -0.309 0.000 1.386 -1 H CB 0.544 29.916 29.762 -0.651 0.000 1.510 -1 H HN 0.638 nan 8.280 nan 0.000 0.591 0 H N 0.077 119.220 119.070 0.121 0.000 2.936 0 H HA -0.159 4.631 4.556 0.390 0.000 0.276 0 H C 0.972 176.286 175.328 -0.022 0.000 1.216 0 H CA 0.643 56.708 56.048 0.029 0.000 1.132 0 H CB -1.259 28.520 29.762 0.029 0.000 1.303 0 H HN 0.683 nan 8.280 nan 0.000 0.370 1 M N -0.408 119.226 119.600 0.057 0.000 2.319 1 M HA 0.046 4.762 4.480 0.394 0.000 0.265 1 M C 0.897 177.167 176.300 -0.049 0.000 1.068 1 M CA 0.798 56.093 55.300 -0.008 0.000 1.118 1 M CB 0.203 32.777 32.600 -0.043 0.000 1.395 1 M HN 0.015 nan 8.290 nan 0.000 0.435 2 V N 1.072 120.951 119.914 -0.059 0.000 2.357 2 V HA 0.260 4.616 4.120 0.394 0.000 0.284 2 V C 0.299 176.314 176.094 -0.132 0.000 1.018 2 V CA -0.829 61.419 62.300 -0.088 0.000 0.841 2 V CB 1.314 33.107 31.823 -0.051 0.000 0.991 2 V HN 0.330 nan 8.190 nan 0.000 0.437 3 T N 3.090 117.470 114.554 -0.290 0.000 2.867 3 T HA 0.508 5.095 4.350 0.394 0.000 0.282 3 T C -0.405 174.216 174.700 -0.132 0.000 1.000 3 T CA -0.558 61.406 62.100 -0.226 0.000 1.042 3 T CB 1.583 70.304 68.868 -0.245 0.000 0.973 3 T HN 0.700 nan 8.240 nan 0.000 0.465 4 Q N 3.100 122.878 119.800 -0.038 0.000 2.294 4 Q HA 0.411 4.987 4.340 0.394 0.000 0.257 4 Q C -1.113 174.927 176.000 0.067 0.000 0.955 4 Q CA -0.563 55.263 55.803 0.039 0.000 0.936 4 Q CB 0.194 28.983 28.738 0.084 0.000 1.188 4 Q HN 0.645 nan 8.270 nan 0.000 0.420 5 F N 3.110 123.165 119.950 0.176 0.000 2.572 5 F HA 0.083 4.806 4.527 0.327 0.000 0.370 5 F C 1.162 176.994 175.800 0.053 0.000 1.103 5 F CA 0.328 58.388 58.000 0.101 0.000 1.286 5 F CB 0.794 39.819 39.000 0.041 0.000 1.105 5 F HN 0.612 nan 8.300 nan 0.000 0.583 6 K N 0.410 120.974 120.400 0.273 0.000 2.399 6 K HA 0.121 4.677 4.320 0.394 0.000 0.196 6 K C 0.423 177.077 176.600 0.091 0.000 1.103 6 K CA 0.535 56.908 56.287 0.142 0.000 0.986 6 K CB 0.558 33.122 32.500 0.107 0.000 0.952 6 K HN 0.749 nan 8.250 nan 0.000 0.541 7 T N -3.865 110.741 114.554 0.087 0.000 2.883 7 T HA 0.591 5.177 4.350 0.394 0.000 0.296 7 T C 0.998 175.670 174.700 -0.047 0.000 1.117 7 T CA -0.275 61.835 62.100 0.017 0.000 1.006 7 T CB 2.065 70.944 68.868 0.018 0.000 1.191 7 T HN -0.093 nan 8.240 nan 0.000 0.508 8 A N 1.333 124.109 122.820 -0.074 0.000 1.902 8 A HA 0.035 4.591 4.320 0.394 0.000 0.217 8 A C 2.456 179.995 177.584 -0.075 0.000 1.181 8 A CA 2.191 54.160 52.037 -0.114 0.000 0.623 8 A CB -1.459 17.484 19.000 -0.095 0.000 0.818 8 A HN 0.855 nan 8.150 nan 0.000 0.443 9 S N -0.360 115.311 115.700 -0.048 0.000 2.382 9 S HA -0.171 4.535 4.470 0.394 0.000 0.228 9 S C 1.822 176.389 174.600 -0.055 0.000 1.027 9 S CA 1.466 59.642 58.200 -0.039 0.000 0.991 9 S CB -0.302 62.886 63.200 -0.020 0.000 0.823 9 S HN 0.703 nan 8.310 nan 0.000 0.469 10 E N 0.214 120.393 120.200 -0.035 0.000 2.058 10 E HA -0.179 4.407 4.350 0.394 0.000 0.194 10 E C 1.788 178.276 176.600 -0.186 0.000 0.997 10 E CA 1.272 57.679 56.400 0.010 0.000 0.801 10 E CB -0.262 29.551 29.700 0.190 0.000 0.746 10 E HN 0.567 nan 8.360 nan 0.000 0.450 11 F N 2.477 121.962 119.950 -0.775 0.000 2.069 11 F HA -0.258 4.465 4.527 0.327 0.000 0.298 11 F C 1.778 177.205 175.800 -0.623 0.000 1.113 11 F CA 1.841 59.083 58.000 -1.263 0.000 1.214 11 F CB -0.097 38.175 39.000 -1.214 0.000 0.978 11 F HN -0.090 nan 8.300 nan 0.000 0.474 12 D N -0.111 120.140 120.400 -0.247 0.000 2.133 12 D HA -0.174 4.703 4.640 0.394 0.000 0.195 12 D C 2.487 178.613 176.300 -0.291 0.000 0.997 12 D CA 1.714 55.569 54.000 -0.240 0.000 0.840 12 D CB -0.579 40.173 40.800 -0.080 0.000 0.947 12 D HN 0.293 nan 8.370 nan 0.000 0.452 13 S N 0.198 115.773 115.700 -0.209 0.000 2.355 13 S HA -0.078 4.628 4.470 0.394 0.000 0.222 13 S C 2.102 176.600 174.600 -0.170 0.000 1.031 13 S CA 1.026 59.141 58.200 -0.142 0.000 0.993 13 S CB -0.195 62.967 63.200 -0.063 0.000 0.859 13 S HN 0.371 nan 8.310 nan 0.000 0.453 14 A N 1.994 124.685 122.820 -0.215 0.000 1.902 14 A HA -0.086 4.471 4.320 0.394 0.000 0.217 14 A C 2.114 179.543 177.584 -0.258 0.000 1.181 14 A CA 1.608 53.543 52.037 -0.169 0.000 0.623 14 A CB -0.875 18.011 19.000 -0.190 0.000 0.818 14 A HN 0.679 nan 8.150 nan 0.000 0.443 15 I N -3.252 116.999 120.570 -0.532 0.000 3.001 15 I HA 0.137 4.543 4.170 0.394 0.000 0.268 15 I C 1.980 177.927 176.117 -0.284 0.000 1.267 15 I CA 1.091 62.058 61.300 -0.554 0.000 1.472 15 I CB -0.173 37.071 38.000 -1.261 0.000 1.089 15 I HN 0.135 nan 8.210 nan 0.000 0.468 16 A N 0.302 122.990 122.820 -0.221 0.000 2.206 16 A HA 0.068 4.624 4.320 0.394 0.000 0.211 16 A C 1.315 178.864 177.584 -0.058 0.000 1.158 16 A CA 0.156 52.122 52.037 -0.117 0.000 0.761 16 A CB -0.465 18.473 19.000 -0.104 0.000 0.801 16 A HN 0.609 nan 8.150 nan 0.000 0.473 17 Q N 0.903 120.675 119.800 -0.047 0.000 2.432 17 Q HA 0.079 4.655 4.340 0.394 0.000 0.264 17 Q C -0.876 175.126 176.000 0.004 0.000 1.035 17 Q CA -0.027 55.772 55.803 -0.008 0.000 0.908 17 Q CB 0.361 29.110 28.738 0.018 0.000 1.280 17 Q HN 0.329 nan 8.270 nan 0.000 0.455 18 D N 3.488 123.894 120.400 0.009 0.000 2.845 18 D HA 0.112 4.988 4.640 0.394 0.000 0.235 18 D C -0.267 176.043 176.300 0.017 0.000 1.158 18 D CA 0.207 54.215 54.000 0.012 0.000 0.990 18 D CB -0.231 40.575 40.800 0.009 0.000 1.094 18 D HN 0.382 nan 8.370 nan 0.000 0.486 19 K N -1.516 118.896 120.400 0.020 0.000 2.672 19 K HA 0.386 4.942 4.320 0.394 0.000 0.295 19 K C -1.259 175.352 176.600 0.018 0.000 1.042 19 K CA -1.098 55.202 56.287 0.021 0.000 0.869 19 K CB 0.929 33.445 32.500 0.027 0.000 1.541 19 K HN -0.035 nan 8.250 nan 0.000 0.396 20 L N 1.458 122.681 121.223 0.000 0.000 2.367 20 L HA 0.369 4.945 4.340 0.394 0.000 0.275 20 L C -1.204 175.647 176.870 -0.032 0.000 1.129 20 L CA 0.198 55.024 54.840 -0.023 0.000 0.839 20 L CB 1.264 43.281 42.059 -0.071 0.000 1.133 20 L HN 0.466 nan 8.230 nan 0.000 0.453 21 V N 6.155 126.085 119.914 0.027 0.000 2.444 21 V HA 0.458 4.815 4.120 0.394 0.000 0.294 21 V C -0.387 175.769 176.094 0.104 0.000 1.022 21 V CA -0.685 61.664 62.300 0.081 0.000 0.850 21 V CB 1.729 33.637 31.823 0.141 0.000 0.992 21 V HN 0.558 nan 8.190 nan 0.000 0.426 22 V N 5.724 125.623 119.914 -0.025 0.000 2.417 22 V HA 0.537 4.893 4.120 0.394 0.000 0.291 22 V C -0.280 175.961 176.094 0.245 0.000 1.024 22 V CA -0.541 61.756 62.300 -0.005 0.000 0.861 22 V CB 1.896 33.490 31.823 -0.381 0.000 0.985 22 V HN 0.611 nan 8.190 nan 0.000 0.436 23 V N 3.432 123.576 119.914 0.382 0.000 2.407 23 V HA 0.360 4.716 4.120 0.394 0.000 0.291 23 V C -0.496 175.851 176.094 0.422 0.000 1.018 23 V CA -0.633 61.943 62.300 0.459 0.000 0.842 23 V CB 1.892 34.092 31.823 0.630 0.000 0.996 23 V HN 0.932 nan 8.190 nan 0.000 0.426 24 D N 4.370 124.960 120.400 0.317 0.000 2.393 24 D HA 0.289 5.165 4.640 0.394 0.000 0.232 24 D C -0.693 175.787 176.300 0.301 0.000 1.192 24 D CA -0.120 54.069 54.000 0.315 0.000 0.882 24 D CB 0.287 41.227 40.800 0.233 0.000 1.038 24 D HN 0.240 nan 8.370 nan 0.000 0.499 25 F N 4.567 124.672 119.950 0.258 0.000 2.421 25 F HA 0.304 5.027 4.527 0.327 0.000 0.358 25 F C 0.066 175.972 175.800 0.178 0.000 1.115 25 F CA -0.501 57.609 58.000 0.183 0.000 1.160 25 F CB 0.311 39.372 39.000 0.100 0.000 1.123 25 F HN 0.288 nan 8.300 nan 0.000 0.508 26 Y N 0.965 121.337 120.300 0.121 0.000 2.677 26 Y HA 0.926 5.690 4.550 0.358 0.000 0.334 26 Y C -1.471 174.393 175.900 -0.059 0.000 1.154 26 Y CA -1.970 56.133 58.100 0.005 0.000 1.070 26 Y CB 1.397 39.848 38.460 -0.016 0.000 1.294 26 Y HN 0.591 nan 8.280 nan 0.000 0.475 27 A N 0.454 123.169 122.820 -0.175 0.000 2.455 27 A HA 0.480 5.036 4.320 0.394 0.000 0.300 27 A C 0.486 177.908 177.584 -0.270 0.000 1.040 27 A CA -0.259 51.554 52.037 -0.373 0.000 0.697 27 A CB 1.011 19.630 19.000 -0.636 0.000 1.265 27 A HN 1.210 nan 8.150 nan 0.000 0.407 28 T N -1.047 113.468 114.554 -0.064 0.000 2.915 28 T HA -0.135 4.452 4.350 0.394 0.000 0.269 28 T C 1.384 176.112 174.700 0.046 0.000 1.071 28 T CA 1.769 63.914 62.100 0.074 0.000 1.132 28 T CB -0.406 68.550 68.868 0.147 0.000 0.878 28 T HN 0.989 nan 8.240 nan 0.000 0.479 29 W N 0.567 121.910 121.300 0.071 0.000 2.800 29 W HA 0.345 5.249 4.660 0.407 0.000 0.249 29 W C 0.549 177.103 176.519 0.057 0.000 1.294 29 W CA -0.701 56.675 57.345 0.053 0.000 1.402 29 W CB -1.031 28.450 29.460 0.035 0.000 1.126 29 W HN 0.278 nan 8.180 nan 0.000 0.652 30 C N 3.888 122.819 119.300 -0.614 0.000 2.176 30 C HA 0.574 5.270 4.460 0.394 0.000 0.329 30 C C 2.193 177.063 174.990 -0.200 0.000 1.113 30 C CA 0.287 58.992 59.018 -0.522 0.000 1.562 30 C CB -0.554 26.609 27.740 -0.962 0.000 2.040 30 C HN 0.464 nan 8.230 nan 0.000 0.460 31 G N 6.384 115.143 108.800 -0.068 0.000 2.529 31 G HA2 -0.165 4.031 3.960 0.394 0.000 0.219 31 G HA3 -0.165 4.031 3.960 0.394 0.000 0.219 31 G C -0.507 174.370 174.900 -0.038 0.000 1.177 31 G CA 1.280 46.363 45.100 -0.029 0.000 0.773 31 G HN 0.600 nan 8.290 nan 0.000 0.573 32 P HA -0.172 nan 4.420 nan 0.000 0.216 32 P C 2.411 179.693 177.300 -0.030 0.000 1.154 32 P CA 2.343 65.428 63.100 -0.025 0.000 0.865 32 P CB -0.258 31.432 31.700 -0.017 0.000 0.789 33 S N -1.265 114.404 115.700 -0.052 0.000 2.406 33 S HA -0.084 4.622 4.470 0.394 0.000 0.228 33 S C 1.832 176.426 174.600 -0.010 0.000 1.020 33 S CA 0.848 59.043 58.200 -0.009 0.000 0.965 33 S CB -0.786 62.405 63.200 -0.015 0.000 0.798 33 S HN 0.017 nan 8.310 nan 0.000 0.488 34 K N 0.640 121.012 120.400 -0.046 0.000 2.288 34 K HA 0.179 4.735 4.320 0.394 0.000 0.201 34 K C 1.774 178.306 176.600 -0.114 0.000 1.048 34 K CA 0.539 56.763 56.287 -0.105 0.000 0.956 34 K CB -0.333 32.128 32.500 -0.065 0.000 0.746 34 K HN 0.445 nan 8.250 nan 0.000 0.461 35 M N 0.489 120.045 119.600 -0.073 0.000 2.460 35 M HA -0.074 4.643 4.480 0.394 0.000 0.263 35 M C 1.810 178.060 176.300 -0.084 0.000 1.071 35 M CA 0.869 56.126 55.300 -0.071 0.000 1.096 35 M CB -0.617 31.957 32.600 -0.044 0.000 1.408 35 M HN -0.030 nan 8.290 nan 0.000 0.463 36 I N 0.329 120.854 120.570 -0.074 0.000 2.286 36 I HA -0.145 4.261 4.170 0.394 0.000 0.245 36 I C 2.626 178.680 176.117 -0.104 0.000 1.104 36 I CA 1.082 62.349 61.300 -0.055 0.000 1.397 36 I CB -1.705 36.306 38.000 0.018 0.000 1.072 36 I HN 0.161 nan 8.210 nan 0.000 0.417 37 A N 2.600 125.323 122.820 -0.160 0.000 1.870 37 A HA -0.192 4.364 4.320 0.394 0.000 0.219 37 A C 0.218 177.705 177.584 -0.161 0.000 1.224 37 A CA 2.562 54.493 52.037 -0.177 0.000 0.650 37 A CB -2.376 16.479 19.000 -0.243 0.000 0.836 37 A HN 0.330 nan 8.150 nan 0.000 0.454 38 P HA -0.169 nan 4.420 nan 0.000 0.218 38 P C 1.310 178.471 177.300 -0.232 0.000 1.148 38 P CA 1.548 64.549 63.100 -0.164 0.000 0.822 38 P CB -0.312 31.308 31.700 -0.132 0.000 0.784 39 M N -1.077 118.358 119.600 -0.275 0.000 2.077 39 M HA -0.075 4.641 4.480 0.394 0.000 0.261 39 M C 2.130 178.031 176.300 -0.665 0.000 1.070 39 M CA 1.111 56.112 55.300 -0.498 0.000 1.125 39 M CB -2.197 30.150 32.600 -0.422 0.000 1.339 39 M HN -0.128 nan 8.290 nan 0.000 0.409 40 I N 0.910 121.276 120.570 -0.339 0.000 2.361 40 I HA -0.195 4.211 4.170 0.394 0.000 0.251 40 I C 2.474 178.404 176.117 -0.310 0.000 1.133 40 I CA 1.255 62.449 61.300 -0.175 0.000 1.413 40 I CB -0.824 37.218 38.000 0.070 0.000 1.073 40 I HN 0.324 nan 8.210 nan 0.000 0.424 41 E N 0.249 120.293 120.200 -0.259 0.000 2.058 41 E HA -0.267 4.319 4.350 0.394 0.000 0.194 41 E C 2.203 178.662 176.600 -0.235 0.000 0.997 41 E CA 1.059 57.320 56.400 -0.231 0.000 0.801 41 E CB -0.316 29.286 29.700 -0.165 0.000 0.746 41 E HN 0.470 nan 8.360 nan 0.000 0.450 42 K N 0.121 120.372 120.400 -0.248 0.000 2.026 42 K HA -0.132 4.424 4.320 0.394 0.000 0.208 42 K C 2.116 178.695 176.600 -0.035 0.000 1.048 42 K CA 1.029 57.217 56.287 -0.166 0.000 0.929 42 K CB -0.160 32.224 32.500 -0.194 0.000 0.713 42 K HN -0.016 nan 8.250 nan 0.000 0.439 43 F N 1.620 121.491 119.950 -0.132 0.000 2.171 43 F HA -0.170 4.577 4.527 0.367 0.000 0.300 43 F C 2.788 178.425 175.800 -0.272 0.000 1.090 43 F CA 1.326 59.299 58.000 -0.046 0.000 1.293 43 F CB -1.407 37.656 39.000 0.105 0.000 1.013 43 F HN 0.185 nan 8.300 nan 0.000 0.486 44 S N -0.128 115.167 115.700 -0.675 0.000 2.400 44 S HA -0.190 4.516 4.470 0.394 0.000 0.232 44 S C 1.653 176.128 174.600 -0.209 0.000 1.025 44 S CA 1.401 59.054 58.200 -0.913 0.000 0.993 44 S CB -0.473 62.188 63.200 -0.898 0.000 0.808 44 S HN 0.443 nan 8.310 nan 0.000 0.478 45 E N 1.087 121.212 120.200 -0.126 0.000 2.299 45 E HA 0.009 4.595 4.350 0.394 0.000 0.193 45 E C 2.162 178.733 176.600 -0.050 0.000 0.998 45 E CA 0.575 56.950 56.400 -0.041 0.000 0.851 45 E CB -0.227 29.444 29.700 -0.049 0.000 0.795 45 E HN 0.752 nan 8.360 nan 0.000 0.492 46 Q N -0.489 119.258 119.800 -0.089 0.000 2.269 46 Q HA -0.030 4.546 4.340 0.394 0.000 0.201 46 Q C 0.101 175.783 176.000 -0.530 0.000 0.946 46 Q CA 0.704 56.320 55.803 -0.312 0.000 0.877 46 Q CB 0.307 28.807 28.738 -0.397 0.000 0.963 46 Q HN 0.289 nan 8.270 nan 0.000 0.472 47 Y N -0.181 120.185 120.300 0.109 0.000 2.480 47 Y HA 0.233 5.023 4.550 0.401 0.000 0.356 47 Y C -1.795 174.233 175.900 0.212 0.000 0.922 47 Y CA -2.145 56.056 58.100 0.169 0.000 1.146 47 Y CB 0.757 39.367 38.460 0.251 0.000 1.185 47 Y HN 0.085 nan 8.280 nan 0.000 0.624 48 P HA -0.214 nan 4.420 nan 0.000 0.225 48 P C 1.160 178.534 177.300 0.123 0.000 1.148 48 P CA 1.275 64.450 63.100 0.126 0.000 0.779 48 P CB 0.417 32.133 31.700 0.026 0.000 0.780 49 Q N -0.038 119.845 119.800 0.139 0.000 2.369 49 Q HA 0.051 4.627 4.340 0.394 0.000 0.206 49 Q C 0.723 176.786 176.000 0.105 0.000 0.963 49 Q CA 0.540 56.403 55.803 0.101 0.000 0.894 49 Q CB -0.634 28.158 28.738 0.089 0.000 0.965 49 Q HN 0.096 nan 8.270 nan 0.000 0.475 50 A N 1.226 124.144 122.820 0.164 0.000 2.295 50 A HA 0.449 5.005 4.320 0.394 0.000 0.318 50 A C -0.986 176.641 177.584 0.073 0.000 1.134 50 A CA -0.593 51.476 52.037 0.054 0.000 0.827 50 A CB 0.720 19.688 19.000 -0.053 0.000 1.136 50 A HN 0.122 nan 8.150 nan 0.000 0.493 51 D N 0.012 120.381 120.400 -0.052 0.000 2.175 51 D HA 0.622 5.498 4.640 0.394 0.000 0.248 51 D C -1.201 174.987 176.300 -0.187 0.000 1.047 51 D CA 0.509 54.502 54.000 -0.010 0.000 0.883 51 D CB 0.864 41.712 40.800 0.081 0.000 1.180 51 D HN 0.260 nan 8.370 nan 0.000 0.438 52 F N 1.597 121.456 119.950 -0.151 0.000 2.507 52 F HA 0.473 5.235 4.527 0.391 0.000 0.325 52 F C -0.525 175.076 175.800 -0.333 0.000 1.116 52 F CA -0.694 57.257 58.000 -0.082 0.000 0.930 52 F CB 1.155 40.138 39.000 -0.028 0.000 1.146 52 F HN 0.214 nan 8.300 nan 0.000 0.447 53 Y N 1.078 121.422 120.300 0.073 0.000 2.581 53 Y HA 0.560 5.306 4.550 0.326 0.000 0.345 53 Y C -0.579 175.321 175.900 -0.000 0.000 1.036 53 Y CA -1.392 56.630 58.100 -0.130 0.000 1.042 53 Y CB 2.344 40.514 38.460 -0.483 0.000 1.289 53 Y HN 0.439 nan 8.280 nan 0.000 0.471 54 K N 1.561 122.049 120.400 0.145 0.000 2.340 54 K HA 0.875 5.431 4.320 0.394 0.000 0.244 54 K C -2.010 174.753 176.600 0.272 0.000 0.973 54 K CA -0.995 55.425 56.287 0.222 0.000 0.828 54 K CB 2.997 35.589 32.500 0.154 0.000 1.226 54 K HN 0.700 nan 8.250 nan 0.000 0.437 55 L N 1.711 123.091 121.223 0.262 0.000 2.528 55 L HA 0.276 4.852 4.340 0.394 0.000 0.267 55 L C -1.679 175.026 176.870 -0.275 0.000 0.961 55 L CA -0.619 54.231 54.840 0.016 0.000 0.866 55 L CB 1.978 43.872 42.059 -0.274 0.000 1.248 55 L HN 0.819 nan 8.230 nan 0.000 0.404 56 D N 3.566 123.720 120.400 -0.411 0.000 2.336 56 D HA 0.100 4.976 4.640 0.394 0.000 0.249 56 D C 1.190 177.294 176.300 -0.326 0.000 1.213 56 D CA -0.142 53.403 54.000 -0.759 0.000 0.870 56 D CB 1.838 42.356 40.800 -0.470 0.000 1.076 56 D HN 0.439 nan 8.370 nan 0.000 0.483 57 V N 1.497 121.258 119.914 -0.254 0.000 2.913 57 V HA -0.094 4.263 4.120 0.394 0.000 0.260 57 V C 1.068 177.153 176.094 -0.014 0.000 1.098 57 V CA 1.209 63.483 62.300 -0.044 0.000 1.121 57 V CB -0.164 31.698 31.823 0.066 0.000 0.714 57 V HN 0.331 nan 8.190 nan 0.000 0.487 58 D N 0.525 120.908 120.400 -0.027 0.000 2.347 58 D HA 0.004 4.880 4.640 0.394 0.000 0.213 58 D C 2.051 178.353 176.300 0.003 0.000 0.985 58 D CA 0.993 55.011 54.000 0.029 0.000 0.879 58 D CB 0.310 41.165 40.800 0.091 0.000 0.919 58 D HN 0.704 nan 8.370 nan 0.000 0.526 59 E N -0.185 119.997 120.200 -0.030 0.000 2.251 59 E HA 0.149 4.735 4.350 0.394 0.000 0.194 59 E C 0.859 177.446 176.600 -0.022 0.000 0.964 59 E CA 0.270 56.660 56.400 -0.017 0.000 0.868 59 E CB 0.867 30.559 29.700 -0.013 0.000 0.828 59 E HN 0.127 nan 8.360 nan 0.000 0.481 60 L N 1.030 122.229 121.223 -0.041 0.000 2.960 60 L HA 0.327 4.904 4.340 0.394 0.000 0.274 60 L C 1.279 178.121 176.870 -0.046 0.000 1.327 60 L CA -0.427 54.380 54.840 -0.055 0.000 0.860 60 L CB 1.033 43.040 42.059 -0.085 0.000 1.239 60 L HN 0.136 nan 8.230 nan 0.000 0.551 61 G N 0.239 109.026 108.800 -0.022 0.000 2.462 61 G HA2 -0.264 3.932 3.960 0.394 0.000 0.220 61 G HA3 -0.264 3.932 3.960 0.394 0.000 0.220 61 G C 1.153 176.038 174.900 -0.024 0.000 1.121 61 G CA 1.055 46.151 45.100 -0.006 0.000 0.758 61 G HN 0.611 nan 8.290 nan 0.000 0.559 62 D N 1.171 121.545 120.400 -0.042 0.000 2.104 62 D HA -0.153 4.723 4.640 0.394 0.000 0.194 62 D C 2.487 178.732 176.300 -0.091 0.000 0.994 62 D CA 1.356 55.321 54.000 -0.057 0.000 0.830 62 D CB -1.035 39.730 40.800 -0.057 0.000 0.959 62 D HN 0.271 nan 8.370 nan 0.000 0.452 63 V N 1.468 121.298 119.914 -0.140 0.000 2.358 63 V HA -0.172 4.184 4.120 0.394 0.000 0.246 63 V C 2.883 178.907 176.094 -0.116 0.000 1.047 63 V CA 1.735 63.881 62.300 -0.257 0.000 1.035 63 V CB -1.078 30.445 31.823 -0.499 0.000 0.658 63 V HN 0.375 nan 8.190 nan 0.000 0.452 64 A N -0.277 122.554 122.820 0.018 0.000 1.865 64 A HA -0.352 4.204 4.320 0.394 0.000 0.217 64 A C 2.307 179.848 177.584 -0.072 0.000 1.191 64 A CA 2.434 54.484 52.037 0.022 0.000 0.623 64 A CB -0.639 18.407 19.000 0.077 0.000 0.826 64 A HN 0.617 nan 8.150 nan 0.000 0.444 65 Q N -0.379 119.392 119.800 -0.048 0.000 2.050 65 Q HA -0.204 4.372 4.340 0.394 0.000 0.202 65 Q C 1.998 177.967 176.000 -0.053 0.000 0.980 65 Q CA 1.899 57.675 55.803 -0.045 0.000 0.840 65 Q CB -0.160 28.560 28.738 -0.030 0.000 0.898 65 Q HN 0.666 nan 8.270 nan 0.000 0.424 66 K N 0.030 120.393 120.400 -0.061 0.000 2.147 66 K HA -0.065 4.491 4.320 0.394 0.000 0.205 66 K C 1.286 177.867 176.600 -0.032 0.000 1.049 66 K CA 1.222 57.481 56.287 -0.045 0.000 0.936 66 K CB 0.070 32.538 32.500 -0.054 0.000 0.722 66 K HN 0.296 nan 8.250 nan 0.000 0.446 67 N N 0.912 119.572 118.700 -0.067 0.000 2.230 67 N HA -0.004 4.972 4.740 0.394 0.000 0.202 67 N C -0.859 174.585 175.510 -0.110 0.000 1.119 67 N CA 0.234 53.254 53.050 -0.049 0.000 0.851 67 N CB 0.804 39.261 38.487 -0.050 0.000 0.990 67 N HN 0.143 nan 8.380 nan 0.000 0.497 68 E N 0.214 120.355 120.200 -0.099 0.000 2.389 68 E HA -0.151 4.435 4.350 0.394 0.000 0.243 68 E C -0.910 175.611 176.600 -0.131 0.000 1.154 68 E CA 0.083 56.430 56.400 -0.088 0.000 0.723 68 E CB -1.221 28.446 29.700 -0.055 0.000 1.261 68 E HN 0.032 nan 8.360 nan 0.000 0.390 69 V N 1.417 121.211 119.914 -0.200 0.000 2.406 69 V HA 0.154 4.511 4.120 0.394 0.000 0.272 69 V C 1.188 177.217 176.094 -0.109 0.000 1.043 69 V CA 0.898 63.052 62.300 -0.244 0.000 0.915 69 V CB 1.517 33.026 31.823 -0.524 0.000 0.988 69 V HN 0.444 nan 8.190 nan 0.000 0.466 70 S N 3.685 119.348 115.700 -0.062 0.000 2.830 70 S HA 0.389 5.095 4.470 0.394 0.000 0.249 70 S C 0.850 175.469 174.600 0.030 0.000 1.084 70 S CA 0.422 58.620 58.200 -0.003 0.000 0.852 70 S CB 0.325 63.526 63.200 0.001 0.000 0.802 70 S HN 0.863 nan 8.310 nan 0.000 0.481 71 A N 2.135 124.963 122.820 0.014 0.000 2.327 71 A HA 0.784 5.341 4.320 0.394 0.000 0.283 71 A C -0.488 177.112 177.584 0.027 0.000 1.127 71 A CA -0.302 51.755 52.037 0.033 0.000 0.810 71 A CB 0.261 19.275 19.000 0.023 0.000 1.066 71 A HN 0.404 nan 8.150 nan 0.000 0.492 72 M N 3.825 123.435 119.600 0.017 0.000 2.268 72 M HA 0.459 5.175 4.480 0.394 0.000 0.344 72 M C -2.286 174.005 176.300 -0.015 0.000 1.106 72 M CA -2.311 52.979 55.300 -0.017 0.000 1.010 72 M CB 1.885 34.389 32.600 -0.161 0.000 1.649 72 M HN 0.477 nan 8.290 nan 0.000 0.443 73 P HA 0.364 nan 4.420 nan 0.000 0.276 73 P C -1.204 176.155 177.300 0.098 0.000 1.244 73 P CA -0.398 62.755 63.100 0.089 0.000 0.801 73 P CB 0.785 32.547 31.700 0.103 0.000 1.006 74 T N 2.257 116.904 114.554 0.155 0.000 2.848 74 T HA 0.380 4.966 4.350 0.394 0.000 0.285 74 T C -0.481 174.364 174.700 0.240 0.000 0.995 74 T CA -0.494 61.675 62.100 0.115 0.000 0.970 74 T CB 0.613 69.470 68.868 -0.019 0.000 0.976 74 T HN 0.163 nan 8.240 nan 0.000 0.441 75 L N 4.214 125.551 121.223 0.190 0.000 2.272 75 L HA 0.550 5.127 4.340 0.394 0.000 0.289 75 L C -0.422 176.553 176.870 0.174 0.000 1.032 75 L CA -0.409 54.578 54.840 0.245 0.000 0.810 75 L CB 1.063 43.235 42.059 0.188 0.000 1.205 75 L HN 0.537 nan 8.230 nan 0.000 0.422 76 L N 4.812 126.200 121.223 0.275 0.000 2.329 76 L HA 0.524 5.100 4.340 0.394 0.000 0.279 76 L C -0.797 176.089 176.870 0.027 0.000 1.014 76 L CA -0.854 54.041 54.840 0.093 0.000 0.814 76 L CB 2.211 44.417 42.059 0.244 0.000 1.257 76 L HN 0.326 nan 8.230 nan 0.000 0.424 77 L N 3.378 124.446 121.223 -0.258 0.000 2.341 77 L HA 0.576 5.152 4.340 0.394 0.000 0.278 77 L C -0.775 175.820 176.870 -0.457 0.000 1.005 77 L CA 0.143 54.865 54.840 -0.195 0.000 0.818 77 L CB 1.581 43.559 42.059 -0.136 0.000 1.259 77 L HN 0.221 nan 8.230 nan 0.000 0.418 78 F N 1.775 121.722 119.950 -0.004 0.000 2.563 78 F HA 0.659 5.375 4.527 0.316 0.000 0.316 78 F C 0.002 175.778 175.800 -0.040 0.000 1.076 78 F CA -0.856 57.130 58.000 -0.024 0.000 0.921 78 F CB 2.032 40.998 39.000 -0.056 0.000 1.209 78 F HN 0.231 nan 8.300 nan 0.000 0.462 79 K N 1.840 122.326 120.400 0.143 0.000 2.541 79 K HA 0.317 4.873 4.320 0.394 0.000 0.250 79 K C -0.593 176.050 176.600 0.072 0.000 0.950 79 K CA -0.483 55.851 56.287 0.078 0.000 0.805 79 K CB 0.797 33.314 32.500 0.029 0.000 1.166 79 K HN 0.700 nan 8.250 nan 0.000 0.430 80 N N 2.786 121.513 118.700 0.045 0.000 2.740 80 N HA -0.191 4.785 4.740 0.394 0.000 0.248 80 N C 0.401 175.925 175.510 0.024 0.000 1.062 80 N CA 1.551 54.614 53.050 0.022 0.000 0.704 80 N CB -1.041 37.457 38.487 0.018 0.000 0.968 80 N HN 1.128 nan 8.380 nan 0.000 0.547 81 G N -1.200 107.612 108.800 0.020 0.000 2.179 81 G HA2 -0.342 3.854 3.960 0.394 0.000 0.260 81 G HA3 -0.342 3.854 3.960 0.394 0.000 0.260 81 G C -0.010 174.963 174.900 0.122 0.000 0.977 81 G CA 0.893 45.992 45.100 -0.002 0.000 0.641 81 G HN 0.501 nan 8.290 nan 0.000 0.533 82 K N 0.764 121.271 120.400 0.179 0.000 2.235 82 K HA 0.424 4.980 4.320 0.394 0.000 0.266 82 K C -0.068 176.651 176.600 0.198 0.000 0.980 82 K CA -0.645 55.747 56.287 0.176 0.000 0.849 82 K CB 1.932 34.478 32.500 0.077 0.000 1.098 82 K HN 0.315 nan 8.250 nan 0.000 0.445 83 E N 2.772 123.038 120.200 0.110 0.000 2.351 83 E HA -0.010 4.577 4.350 0.394 0.000 0.266 83 E C 0.602 177.087 176.600 -0.192 0.000 1.031 83 E CA -0.256 55.968 56.400 -0.293 0.000 0.911 83 E CB 0.634 30.152 29.700 -0.304 0.000 0.986 83 E HN 0.501 nan 8.360 nan 0.000 0.446 84 V N 1.551 121.328 119.914 -0.229 0.000 3.621 84 V HA 0.554 4.910 4.120 0.394 0.000 0.263 84 V C 0.394 176.404 176.094 -0.140 0.000 1.272 84 V CA 0.491 62.710 62.300 -0.137 0.000 1.080 84 V CB 0.089 31.858 31.823 -0.090 0.000 0.816 84 V HN 0.558 nan 8.190 nan 0.000 0.451 85 A N 0.193 122.899 122.820 -0.190 0.000 2.612 85 A HA 0.806 5.362 4.320 0.394 0.000 0.293 85 A C -1.015 176.479 177.584 -0.150 0.000 1.075 85 A CA -0.641 51.313 52.037 -0.138 0.000 0.680 85 A CB 1.982 20.919 19.000 -0.105 0.000 1.279 85 A HN 0.353 nan 8.150 nan 0.000 0.411 86 K N 0.777 121.120 120.400 -0.095 0.000 2.513 86 K HA 0.673 5.229 4.320 0.394 0.000 0.251 86 K C -2.133 174.448 176.600 -0.031 0.000 0.939 86 K CA -0.456 55.788 56.287 -0.072 0.000 0.793 86 K CB 2.265 34.715 32.500 -0.084 0.000 1.241 86 K HN 0.569 nan 8.250 nan 0.000 0.431 87 V N 4.207 124.121 119.914 0.001 0.000 2.443 87 V HA 0.317 4.673 4.120 0.394 0.000 0.293 87 V C -0.593 175.521 176.094 0.033 0.000 1.021 87 V CA -0.933 61.379 62.300 0.020 0.000 0.848 87 V CB 1.668 33.515 31.823 0.040 0.000 0.998 87 V HN 0.573 nan 8.190 nan 0.000 0.424 88 V N 4.407 124.333 119.914 0.021 0.000 2.465 88 V HA 0.905 5.261 4.120 0.394 0.000 0.279 88 V C 0.783 176.898 176.094 0.035 0.000 1.045 88 V CA 0.720 63.035 62.300 0.025 0.000 0.938 88 V CB 0.786 32.615 31.823 0.010 0.000 0.986 88 V HN 1.346 nan 8.190 nan 0.000 0.467 89 G N 3.816 112.641 108.800 0.043 0.000 2.662 89 G HA2 0.266 4.462 3.960 0.394 0.000 0.686 89 G HA3 0.266 4.462 3.960 0.394 0.000 0.686 89 G C -0.210 174.720 174.900 0.050 0.000 1.271 89 G CA -0.426 44.698 45.100 0.039 0.000 0.816 89 G HN 1.590 nan 8.290 nan 0.000 0.608 90 A N 1.151 123.996 122.820 0.041 0.000 2.915 90 A HA 0.568 5.124 4.320 0.394 0.000 0.292 90 A C 0.511 178.125 177.584 0.051 0.000 1.632 90 A CA -0.291 51.772 52.037 0.044 0.000 1.337 90 A CB -0.390 18.623 19.000 0.022 0.000 1.111 90 A HN 0.618 nan 8.150 nan 0.000 0.569 91 N N 3.398 122.141 118.700 0.071 0.000 2.776 91 N HA 0.217 5.193 4.740 0.394 0.000 0.245 91 N C -2.453 173.126 175.510 0.115 0.000 1.121 91 N CA -1.123 51.972 53.050 0.075 0.000 0.852 91 N CB 1.779 40.300 38.487 0.058 0.000 1.142 91 N HN 0.197 nan 8.380 nan 0.000 0.514 92 P HA -0.104 nan 4.420 nan 0.000 0.215 92 P C 1.227 178.671 177.300 0.239 0.000 1.153 92 P CA 1.113 64.364 63.100 0.251 0.000 0.853 92 P CB 0.504 32.331 31.700 0.213 0.000 0.788 93 A N -0.118 122.781 122.820 0.132 0.000 1.898 93 A HA -0.022 4.534 4.320 0.394 0.000 0.216 93 A C 2.334 179.934 177.584 0.027 0.000 1.181 93 A CA 1.882 53.960 52.037 0.068 0.000 0.620 93 A CB -1.559 17.471 19.000 0.050 0.000 0.819 93 A HN 0.179 nan 8.150 nan 0.000 0.442 94 A N 0.078 122.923 122.820 0.040 0.000 1.877 94 A HA -0.107 4.449 4.320 0.394 0.000 0.216 94 A C 2.119 179.709 177.584 0.010 0.000 1.186 94 A CA 1.613 53.661 52.037 0.019 0.000 0.620 94 A CB -0.616 18.401 19.000 0.028 0.000 0.822 94 A HN 0.491 nan 8.150 nan 0.000 0.443 95 I N -0.740 119.868 120.570 0.063 0.000 2.202 95 I HA -0.240 4.166 4.170 0.394 0.000 0.242 95 I C 2.559 178.640 176.117 -0.060 0.000 1.091 95 I CA 1.779 63.129 61.300 0.084 0.000 1.368 95 I CB -0.216 37.934 38.000 0.250 0.000 1.058 95 I HN 0.349 nan 8.210 nan 0.000 0.410 96 K N 0.389 120.671 120.400 -0.197 0.000 2.057 96 K HA -0.209 4.347 4.320 0.394 0.000 0.207 96 K C 2.207 178.595 176.600 -0.354 0.000 1.049 96 K CA 1.271 57.211 56.287 -0.577 0.000 0.931 96 K CB 0.101 32.203 32.500 -0.664 0.000 0.714 96 K HN 0.205 nan 8.250 nan 0.000 0.440 97 Q N -0.197 119.491 119.800 -0.186 0.000 2.172 97 Q HA -0.027 4.549 4.340 0.394 0.000 0.200 97 Q C 1.964 177.879 176.000 -0.141 0.000 0.964 97 Q CA 1.235 56.957 55.803 -0.135 0.000 0.855 97 Q CB -0.139 28.558 28.738 -0.070 0.000 0.918 97 Q HN 0.383 nan 8.270 nan 0.000 0.444 98 A N 0.727 123.471 122.820 -0.128 0.000 1.898 98 A HA -0.127 4.429 4.320 0.394 0.000 0.216 98 A C 2.168 179.650 177.584 -0.171 0.000 1.181 98 A CA 0.978 52.946 52.037 -0.115 0.000 0.620 98 A CB -0.563 18.390 19.000 -0.078 0.000 0.819 98 A HN 0.296 nan 8.150 nan 0.000 0.442 99 I N -0.273 120.146 120.570 -0.252 0.000 2.163 99 I HA -0.258 4.148 4.170 0.394 0.000 0.240 99 I C 2.967 178.804 176.117 -0.467 0.000 1.081 99 I CA 1.117 62.193 61.300 -0.374 0.000 1.353 99 I CB -0.337 37.375 38.000 -0.481 0.000 1.054 99 I HN 0.335 nan 8.210 nan 0.000 0.407 100 A N 0.651 123.157 122.820 -0.524 0.000 1.972 100 A HA -0.149 4.407 4.320 0.394 0.000 0.219 100 A C 2.495 180.000 177.584 -0.130 0.000 1.169 100 A CA 1.757 53.598 52.037 -0.326 0.000 0.635 100 A CB -0.789 18.138 19.000 -0.122 0.000 0.810 100 A HN 0.448 nan 8.150 nan 0.000 0.446 101 A N -0.229 122.515 122.820 -0.126 0.000 1.972 101 A HA -0.152 4.404 4.320 0.394 0.000 0.219 101 A C 1.703 179.248 177.584 -0.066 0.000 1.169 101 A CA 1.817 53.809 52.037 -0.075 0.000 0.635 101 A CB -0.467 18.491 19.000 -0.071 0.000 0.810 101 A HN 0.661 nan 8.150 nan 0.000 0.446 102 N N -1.376 117.268 118.700 -0.093 0.000 2.227 102 N HA 0.390 5.366 4.740 0.394 0.000 0.196 102 N C 0.614 176.091 175.510 -0.056 0.000 1.142 102 N CA 0.407 53.414 53.050 -0.071 0.000 0.887 102 N CB 0.326 38.764 38.487 -0.083 0.000 1.022 102 N HN 0.450 nan 8.380 nan 0.000 0.500 103 A N 0.000 122.781 122.820 -0.065 0.000 2.254 103 A HA 0.000 4.556 4.320 0.394 0.000 0.244 103 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 103 A CB 0.000 19.022 19.000 0.036 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486