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 3myj_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 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.603 32.600 0.004 0.000 1.302 1 I N 2.202 122.763 120.570 -0.015 0.000 2.752 1 I HA -0.059 2.624 4.170 -2.479 0.000 0.289 1 I C -0.285 175.875 176.117 0.071 0.000 1.197 1 I CA 0.991 62.285 61.300 -0.011 0.000 1.432 1 I CB 0.222 38.155 38.000 -0.110 0.000 1.359 1 I HN 0.503 nan 8.210 nan 0.000 0.571 2 Q N 7.235 127.101 119.800 0.110 0.000 2.275 2 Q HA 0.502 3.354 4.340 -2.479 0.000 0.266 2 Q C -1.119 175.003 176.000 0.202 0.000 1.002 2 Q CA -0.785 55.138 55.803 0.201 0.000 0.761 2 Q CB 2.462 31.295 28.738 0.159 0.000 1.255 2 Q HN 0.551 nan 8.270 nan 0.000 0.446 3 R N 1.032 121.694 120.500 0.271 0.000 2.562 3 R HA 0.515 3.368 4.340 -2.479 0.000 0.298 3 R C -0.636 175.768 176.300 0.175 0.000 0.961 3 R CA -0.637 55.580 56.100 0.195 0.000 0.881 3 R CB 1.975 32.386 30.300 0.184 0.000 1.159 3 R HN 0.420 nan 8.270 nan 0.000 0.450 4 T N 4.484 119.100 114.554 0.103 0.000 2.897 4 T HA 0.219 3.082 4.350 -2.479 0.000 0.294 4 T C -2.173 172.521 174.700 -0.010 0.000 1.004 4 T CA -1.310 60.805 62.100 0.025 0.000 1.106 4 T CB 0.929 69.826 68.868 0.048 0.000 0.949 4 T HN 0.334 nan 8.240 nan 0.000 0.520 5 P HA 0.193 nan 4.420 nan 0.000 0.271 5 P C -0.404 176.896 177.300 -0.000 0.000 1.220 5 P CA -0.382 62.694 63.100 -0.040 0.000 0.768 5 P CB 0.617 32.142 31.700 -0.291 0.000 0.848 6 K N 2.969 123.399 120.400 0.050 0.000 2.237 6 K HA 0.466 3.299 4.320 -2.479 0.000 0.270 6 K C 0.102 176.723 176.600 0.035 0.000 1.015 6 K CA -0.398 55.915 56.287 0.044 0.000 0.949 6 K CB 0.524 33.061 32.500 0.061 0.000 0.976 6 K HN 0.451 nan 8.250 nan 0.000 0.472 7 I N 2.239 122.843 120.570 0.057 0.000 2.533 7 I HA 0.174 2.857 4.170 -2.479 0.000 0.290 7 I C -0.745 175.465 176.117 0.155 0.000 1.056 7 I CA -0.646 60.702 61.300 0.079 0.000 1.057 7 I CB 2.040 40.064 38.000 0.040 0.000 1.240 7 I HN 0.421 nan 8.210 nan 0.000 0.423 8 Q N 5.014 124.972 119.800 0.263 0.000 2.337 8 Q HA 0.609 3.462 4.340 -2.479 0.000 0.270 8 Q C -1.308 174.967 176.000 0.458 0.000 1.043 8 Q CA -0.797 55.217 55.803 0.353 0.000 0.794 8 Q CB 3.685 32.646 28.738 0.372 0.000 1.281 8 Q HN 0.472 nan 8.270 nan 0.000 0.446 9 V N 4.479 124.636 119.914 0.404 0.000 2.417 9 V HA 0.777 3.410 4.120 -2.479 0.000 0.291 9 V C -1.762 174.644 176.094 0.520 0.000 1.024 9 V CA -0.162 62.325 62.300 0.311 0.000 0.861 9 V CB 0.674 32.617 31.823 0.200 0.000 0.985 9 V HN 0.777 nan 8.190 nan 0.000 0.436 10 Y N 2.338 122.733 120.300 0.160 0.000 2.779 10 Y HA 0.752 3.805 4.550 -2.494 0.000 0.340 10 Y C -0.623 175.295 175.900 0.031 0.000 1.252 10 Y CA -0.706 57.550 58.100 0.260 0.000 1.072 10 Y CB 0.674 39.269 38.460 0.224 0.000 1.343 10 Y HN 0.672 nan 8.280 nan 0.000 0.450 11 S N 0.812 116.732 115.700 0.368 0.000 2.565 11 S HA 0.443 3.425 4.470 -2.479 0.000 0.290 11 S C 0.766 175.514 174.600 0.247 0.000 1.150 11 S CA -0.484 57.835 58.200 0.197 0.000 1.058 11 S CB 2.207 65.639 63.200 0.386 0.000 1.032 11 S HN 1.046 nan 8.310 nan 0.000 0.510 12 R N 1.061 121.641 120.500 0.133 0.000 2.080 12 R HA -0.106 2.747 4.340 -2.479 0.000 0.236 12 R C 0.206 176.387 176.300 -0.198 0.000 1.137 12 R CA 1.399 57.479 56.100 -0.035 0.000 0.943 12 R CB -0.260 29.981 30.300 -0.097 0.000 0.846 12 R HN 0.795 nan 8.270 nan 0.000 0.431 13 H N -0.093 119.082 119.070 0.174 0.000 2.567 13 H HA 0.308 3.380 4.556 -2.474 0.000 0.345 13 H C -2.258 173.173 175.328 0.173 0.000 1.169 13 H CA -2.645 53.486 56.048 0.137 0.000 1.227 13 H CB 1.211 31.035 29.762 0.102 0.000 1.607 13 H HN 0.135 nan 8.280 nan 0.000 0.534 14 P HA -0.002 nan 4.420 nan 0.000 0.261 14 P C -0.449 176.989 177.300 0.230 0.000 1.183 14 P CA -0.075 63.155 63.100 0.218 0.000 0.761 14 P CB 0.071 31.859 31.700 0.147 0.000 0.785 15 A N 4.243 127.240 122.820 0.294 0.000 2.524 15 A HA 0.113 2.946 4.320 -2.479 0.000 0.250 15 A C 0.277 177.957 177.584 0.159 0.000 1.078 15 A CA 0.182 52.395 52.037 0.294 0.000 0.761 15 A CB -0.384 18.939 19.000 0.539 0.000 1.012 15 A HN 0.552 nan 8.150 nan 0.000 0.500 16 E N 2.632 122.886 120.200 0.089 0.000 2.224 16 E HA 0.192 3.055 4.350 -2.479 0.000 0.265 16 E C -1.065 175.544 176.600 0.016 0.000 0.878 16 E CA -1.141 55.287 56.400 0.047 0.000 0.759 16 E CB 1.241 30.955 29.700 0.025 0.000 1.164 16 E HN 0.673 nan 8.360 nan 0.000 0.414 17 N N 1.377 120.095 118.700 0.030 0.000 2.411 17 N HA 0.055 3.308 4.740 -2.479 0.000 0.261 17 N C 1.007 176.510 175.510 -0.011 0.000 1.248 17 N CA 1.370 54.432 53.050 0.020 0.000 0.885 17 N CB 0.901 39.410 38.487 0.037 0.000 1.062 17 N HN 0.942 nan 8.380 nan 0.000 0.471 18 G N 1.364 110.143 108.800 -0.035 0.000 2.195 18 G HA2 -0.261 2.211 3.960 -2.479 0.000 0.246 18 G HA3 -0.261 2.211 3.960 -2.479 0.000 0.246 18 G C -0.168 174.692 174.900 -0.067 0.000 0.984 18 G CA -0.099 44.977 45.100 -0.041 0.000 0.633 18 G HN 0.542 nan 8.290 nan 0.000 0.525 19 K N 1.414 121.760 120.400 -0.090 0.000 2.221 19 K HA 0.573 3.406 4.320 -2.479 0.000 0.258 19 K C 0.530 177.033 176.600 -0.162 0.000 0.944 19 K CA 0.009 56.235 56.287 -0.102 0.000 0.823 19 K CB 1.877 34.332 32.500 -0.075 0.000 1.113 19 K HN 0.411 nan 8.250 nan 0.000 0.431 20 S N 2.386 117.997 115.700 -0.148 0.000 2.572 20 S HA 0.191 3.174 4.470 -2.479 0.000 0.279 20 S C 0.084 174.588 174.600 -0.161 0.000 1.341 20 S CA -0.421 57.670 58.200 -0.182 0.000 1.043 20 S CB 0.650 63.767 63.200 -0.137 0.000 0.887 20 S HN 0.718 nan 8.310 nan 0.000 0.516 21 N N -0.322 118.261 118.700 -0.196 0.000 3.277 21 N HA 0.525 3.778 4.740 -2.479 0.000 0.278 21 N C -2.198 173.376 175.510 0.106 0.000 1.544 21 N CA -0.736 52.334 53.050 0.034 0.000 0.869 21 N CB 1.050 39.469 38.487 -0.113 0.000 1.584 21 N HN 0.577 nan 8.380 nan 0.000 0.564 22 F N 0.729 120.829 119.950 0.250 0.000 2.532 22 F HA 0.529 3.574 4.527 -2.470 0.000 0.321 22 F C -0.038 175.790 175.800 0.046 0.000 1.089 22 F CA -0.748 57.365 58.000 0.189 0.000 0.926 22 F CB 1.588 40.622 39.000 0.058 0.000 1.168 22 F HN 0.239 nan 8.300 nan 0.000 0.459 23 L N 4.503 125.618 121.223 -0.181 0.000 2.275 23 L HA 0.513 3.366 4.340 -2.479 0.000 0.288 23 L C -0.886 175.764 176.870 -0.366 0.000 1.046 23 L CA -0.104 54.288 54.840 -0.748 0.000 0.805 23 L CB 0.310 41.484 42.059 -1.475 0.000 1.193 23 L HN 0.453 nan 8.230 nan 0.000 0.426 24 N N 3.546 121.959 118.700 -0.479 0.000 2.361 24 N HA 0.418 3.671 4.740 -2.479 0.000 0.302 24 N C -1.476 173.810 175.510 -0.374 0.000 1.074 24 N CA -0.342 52.446 53.050 -0.437 0.000 0.850 24 N CB 1.894 39.817 38.487 -0.940 0.000 1.228 24 N HN 0.621 nan 8.380 nan 0.000 0.491 25 c N 3.356 121.906 118.600 -0.083 0.000 2.322 25 c HA 0.447 3.530 4.570 -2.479 0.000 0.324 25 c C -1.054 173.197 174.090 0.269 0.000 1.249 25 c CA -0.727 55.637 56.329 0.058 0.000 1.453 25 c CB -1.180 41.345 42.510 0.026 0.000 2.145 25 c HN 0.666 nan 8.230 nan 0.000 0.466 26 Y N 6.778 127.202 120.300 0.207 0.000 2.342 26 Y HA 0.587 3.576 4.550 -2.601 0.000 0.338 26 Y C -0.128 175.936 175.900 0.274 0.000 0.965 26 Y CA -0.683 57.602 58.100 0.307 0.000 1.159 26 Y CB 1.247 39.955 38.460 0.412 0.000 1.157 26 Y HN 0.667 nan 8.280 nan 0.000 0.486 27 V N 3.654 123.562 119.914 -0.009 0.000 2.483 27 V HA 0.951 3.584 4.120 -2.479 0.000 0.295 27 V C -0.458 175.608 176.094 -0.046 0.000 1.035 27 V CA -0.207 62.060 62.300 -0.055 0.000 0.896 27 V CB 0.855 32.620 31.823 -0.097 0.000 0.986 27 V HN 0.859 nan 8.190 nan 0.000 0.447 28 S N 1.671 117.393 115.700 0.036 0.000 2.656 28 S HA 0.846 3.828 4.470 -2.479 0.000 0.273 28 S C 0.616 175.343 174.600 0.212 0.000 1.168 28 S CA 0.037 58.292 58.200 0.093 0.000 0.817 28 S CB 1.130 64.190 63.200 -0.234 0.000 1.146 28 S HN 2.626 nan 8.310 nan 0.000 0.475 29 G N 0.198 109.069 108.800 0.118 0.000 2.155 29 G HA2 -0.181 2.292 3.960 -2.479 0.000 0.257 29 G HA3 -0.181 2.292 3.960 -2.479 0.000 0.257 29 G C -0.227 174.760 174.900 0.144 0.000 0.983 29 G CA 0.613 45.776 45.100 0.104 0.000 0.676 29 G HN 1.721 nan 8.290 nan 0.000 0.528 30 F N -0.358 119.648 119.950 0.094 0.000 2.458 30 F HA 0.908 3.953 4.527 -2.469 0.000 0.330 30 F C -0.031 175.948 175.800 0.298 0.000 1.082 30 F CA -1.944 56.089 58.000 0.056 0.000 0.995 30 F CB 1.458 40.320 39.000 -0.229 0.000 1.170 30 F HN 0.154 nan 8.300 nan 0.000 0.478 31 H N 2.007 121.314 119.070 0.395 0.000 3.038 31 H HA 0.390 3.457 4.556 -2.481 0.000 0.362 31 H C -2.917 172.719 175.328 0.513 0.000 1.167 31 H CA -1.645 54.678 56.048 0.457 0.000 1.197 31 H CB 3.283 33.177 29.762 0.220 0.000 1.840 31 H HN 0.472 nan 8.280 nan 0.000 0.540 32 P HA 0.035 nan 4.420 nan 0.000 0.293 32 P C 0.519 177.926 177.300 0.178 0.000 1.298 32 P CA -0.082 63.168 63.100 0.251 0.000 0.757 32 P CB 0.861 32.664 31.700 0.172 0.000 1.262 33 S N -2.977 112.580 115.700 -0.238 0.000 2.528 33 S HA 0.040 3.023 4.470 -2.479 0.000 0.219 33 S C 0.390 174.960 174.600 -0.050 0.000 0.985 33 S CA 0.011 57.900 58.200 -0.517 0.000 0.914 33 S CB -0.801 61.654 63.200 -1.242 0.000 0.776 33 S HN 0.261 nan 8.310 nan 0.000 0.526 34 D N 1.849 122.224 120.400 -0.042 0.000 2.401 34 D HA 0.458 3.611 4.640 -2.479 0.000 0.254 34 D C -0.589 175.711 176.300 -0.000 0.000 1.192 34 D CA 0.465 54.438 54.000 -0.045 0.000 0.885 34 D CB 0.691 41.444 40.800 -0.078 0.000 1.147 34 D HN 0.403 nan 8.370 nan 0.000 0.478 35 I N 1.133 121.681 120.570 -0.037 0.000 2.752 35 I HA 0.178 2.861 4.170 -2.479 0.000 0.295 35 I C -1.166 174.870 176.117 -0.136 0.000 1.219 35 I CA -0.771 60.468 61.300 -0.101 0.000 1.030 35 I CB 2.132 39.920 38.000 -0.353 0.000 1.259 35 I HN 0.130 nan 8.210 nan 0.000 0.423 36 E N 6.442 126.546 120.200 -0.159 0.000 2.133 36 E HA 0.577 3.440 4.350 -2.479 0.000 0.274 36 E C -1.892 174.533 176.600 -0.291 0.000 0.930 36 E CA -0.589 55.706 56.400 -0.176 0.000 0.770 36 E CB 1.696 31.325 29.700 -0.118 0.000 1.104 36 E HN 0.401 nan 8.360 nan 0.000 0.403 37 V N 5.081 124.720 119.914 -0.459 0.000 2.483 37 V HA 0.348 2.980 4.120 -2.479 0.000 0.297 37 V C -0.735 175.090 176.094 -0.448 0.000 1.027 37 V CA -0.876 61.026 62.300 -0.662 0.000 0.855 37 V CB 1.790 32.743 31.823 -1.450 0.000 0.995 37 V HN 0.726 nan 8.190 nan 0.000 0.424 38 D N 4.234 124.476 120.400 -0.264 0.000 2.498 38 D HA 0.571 3.724 4.640 -2.479 0.000 0.247 38 D C -0.586 175.649 176.300 -0.107 0.000 1.070 38 D CA -0.312 53.602 54.000 -0.143 0.000 0.842 38 D CB 2.872 43.617 40.800 -0.091 0.000 1.361 38 D HN 0.303 nan 8.370 nan 0.000 0.484 39 L N 1.782 122.967 121.223 -0.063 0.000 2.312 39 L HA 0.483 3.335 4.340 -2.479 0.000 0.281 39 L C -0.198 176.670 176.870 -0.005 0.000 1.070 39 L CA -0.664 54.151 54.840 -0.040 0.000 0.805 39 L CB 0.938 42.965 42.059 -0.053 0.000 1.174 39 L HN 0.122 nan 8.230 nan 0.000 0.434 40 L N 3.592 124.829 121.223 0.023 0.000 2.365 40 L HA 0.537 3.389 4.340 -2.479 0.000 0.273 40 L C -0.386 176.506 176.870 0.036 0.000 1.000 40 L CA -0.655 54.198 54.840 0.021 0.000 0.819 40 L CB 2.074 44.133 42.059 0.000 0.000 1.284 40 L HN 0.526 nan 8.230 nan 0.000 0.418 41 K N 3.527 123.912 120.400 -0.024 0.000 2.394 41 K HA 0.281 3.114 4.320 -2.479 0.000 0.260 41 K C -0.271 176.221 176.600 -0.180 0.000 0.967 41 K CA -0.486 55.678 56.287 -0.206 0.000 0.855 41 K CB 0.737 33.194 32.500 -0.072 0.000 1.101 41 K HN 0.639 nan 8.250 nan 0.000 0.433 42 N N 3.331 121.892 118.700 -0.232 0.000 2.716 42 N HA -0.236 3.017 4.740 -2.479 0.000 0.250 42 N C 0.552 176.022 175.510 -0.066 0.000 1.033 42 N CA 1.539 54.514 53.050 -0.125 0.000 0.727 42 N CB -1.141 37.283 38.487 -0.106 0.000 0.950 42 N HN 1.116 nan 8.380 nan 0.000 0.541 43 G N -1.571 107.198 108.800 -0.052 0.000 2.217 43 G HA2 -0.291 2.182 3.960 -2.479 0.000 0.246 43 G HA3 -0.291 2.182 3.960 -2.479 0.000 0.246 43 G C -0.191 174.695 174.900 -0.024 0.000 0.990 43 G CA 0.553 45.636 45.100 -0.029 0.000 0.627 43 G HN 0.470 nan 8.290 nan 0.000 0.522 44 E N 0.001 120.185 120.200 -0.027 0.000 2.221 44 E HA 0.456 3.318 4.350 -2.479 0.000 0.268 44 E C 0.065 176.658 176.600 -0.011 0.000 0.933 44 E CA -1.008 55.382 56.400 -0.017 0.000 0.809 44 E CB 1.610 31.301 29.700 -0.015 0.000 1.190 44 E HN 0.301 nan 8.360 nan 0.000 0.406 45 R N 2.068 122.563 120.500 -0.009 0.000 2.370 45 R HA 0.177 3.030 4.340 -2.479 0.000 0.309 45 R C 0.049 176.352 176.300 0.004 0.000 1.059 45 R CA -0.160 55.936 56.100 -0.007 0.000 0.981 45 R CB 0.101 30.394 30.300 -0.011 0.000 0.972 45 R HN 0.433 nan 8.270 nan 0.000 0.437 46 I N 4.768 125.345 120.570 0.012 0.000 2.556 46 I HA -0.067 2.616 4.170 -2.479 0.000 0.284 46 I C 1.327 177.451 176.117 0.012 0.000 1.114 46 I CA 0.163 61.476 61.300 0.022 0.000 1.418 46 I CB 1.138 39.156 38.000 0.031 0.000 1.394 46 I HN 0.663 nan 8.210 nan 0.000 0.552 47 E N 4.992 125.199 120.200 0.012 0.000 2.170 47 E HA -0.034 2.829 4.350 -2.479 0.000 0.191 47 E C 0.256 176.859 176.600 0.006 0.000 0.981 47 E CA 0.828 57.233 56.400 0.008 0.000 0.830 47 E CB 0.127 29.832 29.700 0.007 0.000 0.775 47 E HN 0.519 nan 8.360 nan 0.000 0.470 48 K N 1.739 122.141 120.400 0.003 0.000 2.403 48 K HA 0.295 3.128 4.320 -2.479 0.000 0.235 48 K C -0.879 175.709 176.600 -0.020 0.000 1.142 48 K CA -0.161 56.122 56.287 -0.006 0.000 1.114 48 K CB 1.114 33.612 32.500 -0.003 0.000 1.777 48 K HN -0.172 nan 8.250 nan 0.000 0.424 49 V N 1.807 121.707 119.914 -0.022 0.000 2.495 49 V HA 0.270 2.903 4.120 -2.479 0.000 0.298 49 V C 0.017 176.043 176.094 -0.114 0.000 1.031 49 V CA -0.789 61.487 62.300 -0.040 0.000 0.871 49 V CB 1.822 33.669 31.823 0.040 0.000 0.988 49 V HN 0.519 nan 8.190 nan 0.000 0.432 50 E N 2.221 122.202 120.200 -0.366 0.000 2.281 50 E HA 0.727 3.590 4.350 -2.479 0.000 0.257 50 E C -1.341 174.856 176.600 -0.671 0.000 0.971 50 E CA -0.819 55.241 56.400 -0.566 0.000 0.839 50 E CB 2.230 31.471 29.700 -0.766 0.000 1.238 50 E HN 0.975 nan 8.360 nan 0.000 0.412 51 H N -2.502 116.224 119.070 -0.573 0.000 2.961 51 H HA 0.424 3.488 4.556 -2.486 0.000 0.371 51 H C -0.712 174.527 175.328 -0.149 0.000 1.190 51 H CA -1.058 54.675 56.048 -0.525 0.000 1.138 51 H CB 0.871 29.961 29.762 -1.120 0.000 1.816 51 H HN 0.427 nan 8.280 nan 0.000 0.551 52 S N 0.993 116.780 115.700 0.145 0.000 2.587 52 S HA 0.048 3.030 4.470 -2.479 0.000 0.260 52 S C -0.236 174.440 174.600 0.127 0.000 1.353 52 S CA -0.494 57.795 58.200 0.150 0.000 0.995 52 S CB 0.312 63.630 63.200 0.197 0.000 0.912 52 S HN 0.692 nan 8.310 nan 0.000 0.568 53 D N 0.800 121.244 120.400 0.074 0.000 2.302 53 D HA 0.212 3.365 4.640 -2.479 0.000 0.248 53 D C 0.040 176.364 176.300 0.040 0.000 1.094 53 D CA -0.415 53.620 54.000 0.058 0.000 0.897 53 D CB 0.783 41.597 40.800 0.024 0.000 1.200 53 D HN 0.492 nan 8.370 nan 0.000 0.429 54 L N 1.983 123.235 121.223 0.047 0.000 2.584 54 L HA 0.068 2.921 4.340 -2.479 0.000 0.272 54 L C 0.157 177.019 176.870 -0.013 0.000 1.195 54 L CA 0.984 55.834 54.840 0.017 0.000 0.920 54 L CB 0.191 42.259 42.059 0.015 0.000 1.173 54 L HN 0.251 nan 8.230 nan 0.000 0.489 55 S N 3.832 119.416 115.700 -0.194 0.000 2.806 55 S HA 0.900 3.883 4.470 -2.479 0.000 0.306 55 S C -1.044 173.339 174.600 -0.361 0.000 1.167 55 S CA -0.434 57.548 58.200 -0.363 0.000 0.847 55 S CB 0.917 63.782 63.200 -0.558 0.000 1.216 55 S HN 0.536 nan 8.310 nan 0.000 0.532 56 F N -0.971 118.807 119.950 -0.285 0.000 2.685 56 F HA 0.835 3.890 4.527 -2.453 0.000 0.315 56 F C -0.286 175.574 175.800 0.099 0.000 1.126 56 F CA -0.941 56.967 58.000 -0.154 0.000 0.950 56 F CB 0.879 39.694 39.000 -0.308 0.000 1.360 56 F HN 0.393 nan 8.300 nan 0.000 0.469 57 S N 0.068 115.961 115.700 0.321 0.000 2.745 57 S HA 0.378 3.360 4.470 -2.479 0.000 0.292 57 S C 0.796 175.398 174.600 0.002 0.000 1.127 57 S CA -0.954 57.343 58.200 0.161 0.000 1.007 57 S CB 1.564 64.833 63.200 0.115 0.000 1.165 57 S HN 0.671 nan 8.310 nan 0.000 0.544 58 K N 1.061 121.398 120.400 -0.105 0.000 2.103 58 K HA -0.150 2.683 4.320 -2.479 0.000 0.207 58 K C 1.097 177.446 176.600 -0.418 0.000 1.048 58 K CA 1.685 57.819 56.287 -0.254 0.000 0.930 58 K CB -0.318 32.079 32.500 -0.170 0.000 0.716 58 K HN 0.648 nan 8.250 nan 0.000 0.444 59 D N -1.429 118.830 120.400 -0.234 0.000 2.352 59 D HA -0.165 2.988 4.640 -2.479 0.000 0.232 59 D C -0.055 176.193 176.300 -0.086 0.000 1.055 59 D CA 0.206 54.096 54.000 -0.184 0.000 0.891 59 D CB -0.440 40.334 40.800 -0.043 0.000 0.897 59 D HN 0.416 nan 8.370 nan 0.000 0.529 60 W N -0.216 121.060 121.300 -0.040 0.000 1.440 60 W HA -0.281 2.898 4.660 -2.468 0.000 0.242 60 W C 0.369 176.664 176.519 -0.375 0.000 0.991 60 W CA 0.467 57.658 57.345 -0.256 0.000 0.407 60 W CB -2.332 26.930 29.460 -0.330 0.000 1.999 60 W HN 0.202 nan 8.180 nan 0.000 1.219 61 S N 0.862 116.554 115.700 -0.014 0.000 2.580 61 S HA 0.617 3.599 4.470 -2.479 0.000 0.274 61 S C -0.199 174.258 174.600 -0.238 0.000 1.329 61 S CA -0.653 57.488 58.200 -0.099 0.000 1.036 61 S CB 0.828 64.043 63.200 0.026 0.000 0.919 61 S HN 0.063 nan 8.310 nan 0.000 0.515 62 F N 1.668 121.410 119.950 -0.347 0.000 2.380 62 F HA 0.547 3.576 4.527 -2.496 0.000 0.325 62 F C 0.272 175.767 175.800 -0.509 0.000 1.136 62 F CA -0.570 57.095 58.000 -0.558 0.000 1.171 62 F CB 0.668 39.063 39.000 -1.008 0.000 1.230 62 F HN 0.759 nan 8.300 nan 0.000 0.554 63 Y N -0.547 119.752 120.300 -0.003 0.000 2.534 63 Y HA 0.838 5.454 4.550 0.110 0.000 0.345 63 Y C -2.005 174.048 175.900 0.255 0.000 1.031 63 Y CA -1.790 56.363 58.100 0.089 0.000 1.022 63 Y CB 1.209 39.712 38.460 0.072 0.000 1.292 63 Y HN 0.463 nan 8.280 nan 0.000 0.459 64 L N 3.509 125.012 121.223 0.466 0.000 2.472 64 L HA 0.518 3.370 4.340 -2.479 0.000 0.260 64 L C -1.710 175.480 176.870 0.533 0.000 0.963 64 L CA -1.072 54.018 54.840 0.417 0.000 0.829 64 L CB 2.615 44.895 42.059 0.368 0.000 1.348 64 L HN 0.732 nan 8.230 nan 0.000 0.408 65 L N 2.370 123.882 121.223 0.481 0.000 2.298 65 L HA 0.538 3.390 4.340 -2.479 0.000 0.284 65 L C -1.319 175.754 176.870 0.339 0.000 1.013 65 L CA 0.027 55.168 54.840 0.501 0.000 0.824 65 L CB 0.827 43.130 42.059 0.407 0.000 1.221 65 L HN 0.248 nan 8.230 nan 0.000 0.418 66 Y N 5.484 125.946 120.300 0.271 0.000 2.342 66 Y HA 0.614 3.675 4.550 -2.482 0.000 0.334 66 Y C -0.476 175.532 175.900 0.179 0.000 1.067 66 Y CA -0.237 57.960 58.100 0.162 0.000 1.128 66 Y CB 1.315 39.807 38.460 0.053 0.000 1.200 66 Y HN 0.596 nan 8.280 nan 0.000 0.464 67 Y N -1.098 119.295 120.300 0.156 0.000 2.609 67 Y HA 0.786 3.845 4.550 -2.485 0.000 0.336 67 Y C -1.019 174.959 175.900 0.129 0.000 1.129 67 Y CA -1.178 56.979 58.100 0.096 0.000 1.040 67 Y CB 1.907 40.416 38.460 0.081 0.000 1.310 67 Y HN 0.536 nan 8.280 nan 0.000 0.460 68 T N 0.965 115.689 114.554 0.284 0.000 2.932 68 T HA 0.316 3.179 4.350 -2.479 0.000 0.318 68 T C -1.641 173.063 174.700 0.008 0.000 1.265 68 T CA -0.742 61.441 62.100 0.138 0.000 1.036 68 T CB 1.465 70.325 68.868 -0.014 0.000 1.209 68 T HN 0.798 nan 8.240 nan 0.000 0.484 69 E N 2.288 122.351 120.200 -0.229 0.000 2.384 69 E HA 0.490 3.352 4.350 -2.479 0.000 0.266 69 E C -0.662 175.873 176.600 -0.109 0.000 1.012 69 E CA -0.061 56.035 56.400 -0.507 0.000 0.901 69 E CB 0.422 29.801 29.700 -0.535 0.000 0.967 69 E HN 0.418 nan 8.360 nan 0.000 0.435 70 F N -0.900 118.824 119.950 -0.377 0.000 2.654 70 F HA 0.479 3.519 4.527 -2.478 0.000 0.308 70 F C -1.201 174.469 175.800 -0.217 0.000 1.108 70 F CA -1.234 56.595 58.000 -0.285 0.000 0.957 70 F CB 1.204 39.941 39.000 -0.438 0.000 1.309 70 F HN 0.080 nan 8.300 nan 0.000 0.446 71 T N 4.374 118.686 114.554 -0.404 0.000 2.788 71 T HA 0.508 3.370 4.350 -2.479 0.000 0.296 71 T C -2.742 171.710 174.700 -0.413 0.000 1.009 71 T CA -1.148 60.679 62.100 -0.454 0.000 0.949 71 T CB 1.118 69.873 68.868 -0.187 0.000 0.946 71 T HN 0.382 nan 8.240 nan 0.000 0.453 72 P HA 0.275 nan 4.420 nan 0.000 0.269 72 P C -0.004 177.344 177.300 0.080 0.000 1.215 72 P CA -0.251 62.799 63.100 -0.084 0.000 0.780 72 P CB 0.486 32.219 31.700 0.055 0.000 0.898 73 T N -2.952 111.732 114.554 0.216 0.000 2.831 73 T HA 0.304 3.167 4.350 -2.479 0.000 0.287 73 T C 0.905 175.697 174.700 0.154 0.000 1.070 73 T CA -0.685 61.499 62.100 0.141 0.000 1.010 73 T CB 1.426 70.367 68.868 0.122 0.000 1.264 73 T HN 0.369 nan 8.240 nan 0.000 0.532 74 E N 0.234 120.492 120.200 0.097 0.000 2.106 74 E HA -0.126 2.736 4.350 -2.479 0.000 0.192 74 E C 1.562 178.211 176.600 0.082 0.000 0.984 74 E CA 1.093 57.540 56.400 0.078 0.000 0.806 74 E CB 0.021 29.749 29.700 0.047 0.000 0.750 74 E HN 0.616 nan 8.360 nan 0.000 0.458 75 K N 0.191 120.639 120.400 0.080 0.000 2.166 75 K HA 0.044 2.877 4.320 -2.479 0.000 0.201 75 K C 0.337 176.976 176.600 0.065 0.000 1.052 75 K CA 0.235 56.558 56.287 0.060 0.000 0.969 75 K CB 0.232 32.755 32.500 0.039 0.000 0.761 75 K HN -0.018 nan 8.250 nan 0.000 0.459 76 D N 2.786 123.245 120.400 0.099 0.000 2.390 76 D HA 0.046 3.199 4.640 -2.479 0.000 0.249 76 D C -0.391 175.924 176.300 0.025 0.000 1.144 76 D CA 0.459 54.469 54.000 0.017 0.000 0.880 76 D CB 0.875 41.699 40.800 0.041 0.000 1.182 76 D HN 0.117 nan 8.370 nan 0.000 0.451 77 E N 1.510 121.632 120.200 -0.130 0.000 2.191 77 E HA 0.389 3.252 4.350 -2.479 0.000 0.278 77 E C -0.791 175.667 176.600 -0.236 0.000 0.972 77 E CA -0.608 55.778 56.400 -0.023 0.000 0.804 77 E CB 1.375 31.074 29.700 -0.002 0.000 1.110 77 E HN 0.354 nan 8.360 nan 0.000 0.394 78 Y N 0.338 120.791 120.300 0.255 0.000 2.536 78 Y HA 0.695 3.758 4.550 -2.477 0.000 0.347 78 Y C -0.037 175.950 175.900 0.145 0.000 1.000 78 Y CA -0.789 57.395 58.100 0.140 0.000 1.051 78 Y CB 2.337 40.803 38.460 0.011 0.000 1.259 78 Y HN 0.624 nan 8.280 nan 0.000 0.468 79 A N 0.499 123.438 122.820 0.198 0.000 2.602 79 A HA 0.692 3.525 4.320 -2.479 0.000 0.290 79 A C -1.911 175.707 177.584 0.056 0.000 1.114 79 A CA -0.733 51.381 52.037 0.128 0.000 0.683 79 A CB 1.186 20.236 19.000 0.082 0.000 1.281 79 A HN 0.825 nan 8.150 nan 0.000 0.416 80 c N 0.721 119.342 118.600 0.035 0.000 2.379 80 c HA 0.841 3.924 4.570 -2.479 0.000 0.323 80 c C -0.066 174.004 174.090 -0.033 0.000 1.262 80 c CA -0.463 55.855 56.329 -0.018 0.000 1.581 80 c CB 0.405 42.910 42.510 -0.008 0.000 2.221 80 c HN 0.878 nan 8.230 nan 0.000 0.497 81 R N 4.891 125.348 120.500 -0.071 0.000 2.393 81 R HA 0.750 3.603 4.340 -2.479 0.000 0.315 81 R C -1.816 174.411 176.300 -0.122 0.000 0.952 81 R CA -0.329 55.728 56.100 -0.073 0.000 0.842 81 R CB 1.398 31.664 30.300 -0.056 0.000 1.163 81 R HN 0.640 nan 8.270 nan 0.000 0.450 82 V N 4.554 124.401 119.914 -0.112 0.000 2.448 82 V HA 0.381 3.014 4.120 -2.479 0.000 0.295 82 V C -0.508 175.524 176.094 -0.103 0.000 1.025 82 V CA -0.932 61.278 62.300 -0.150 0.000 0.859 82 V CB 1.711 33.438 31.823 -0.160 0.000 0.988 82 V HN 0.724 nan 8.190 nan 0.000 0.431 83 N N 2.598 121.235 118.700 -0.106 0.000 2.319 83 N HA 0.551 3.803 4.740 -2.479 0.000 0.305 83 N C -1.263 174.239 175.510 -0.013 0.000 1.103 83 N CA -0.397 52.620 53.050 -0.054 0.000 0.815 83 N CB 1.818 40.272 38.487 -0.055 0.000 1.288 83 N HN 0.912 nan 8.380 nan 0.000 0.493 84 H N 1.224 120.233 119.070 -0.102 0.000 3.014 84 H HA 0.198 3.269 4.556 -2.475 0.000 0.337 84 H C 0.201 175.507 175.328 -0.036 0.000 1.320 84 H CA -0.466 55.528 56.048 -0.090 0.000 1.128 84 H CB 1.260 30.956 29.762 -0.110 0.000 1.862 84 H HN 0.193 nan 8.280 nan 0.000 0.536 85 V N 1.600 121.203 119.914 -0.518 0.000 2.469 85 V HA -0.246 2.387 4.120 -2.479 0.000 0.251 85 V C 2.400 178.481 176.094 -0.021 0.000 1.064 85 V CA 2.631 64.792 62.300 -0.232 0.000 1.066 85 V CB -1.031 30.643 31.823 -0.249 0.000 0.667 85 V HN 0.877 nan 8.190 nan 0.000 0.461 86 T N -2.300 112.360 114.554 0.176 0.000 3.113 86 T HA 0.134 2.996 4.350 -2.479 0.000 0.263 86 T C 0.473 175.247 174.700 0.124 0.000 1.143 86 T CA 0.411 62.635 62.100 0.207 0.000 1.090 86 T CB -0.373 68.678 68.868 0.305 0.000 0.922 86 T HN 0.312 nan 8.240 nan 0.000 0.521 87 L N 2.121 123.404 121.223 0.101 0.000 2.296 87 L HA 0.411 3.264 4.340 -2.479 0.000 0.286 87 L C 1.413 178.300 176.870 0.027 0.000 1.023 87 L CA -0.725 54.148 54.840 0.055 0.000 0.812 87 L CB 1.900 43.986 42.059 0.045 0.000 1.223 87 L HN 0.143 nan 8.230 nan 0.000 0.421 88 S N 1.306 117.018 115.700 0.020 0.000 2.461 88 S HA 0.063 3.046 4.470 -2.479 0.000 0.228 88 S C 0.551 175.152 174.600 0.002 0.000 1.005 88 S CA 0.191 58.397 58.200 0.009 0.000 0.942 88 S CB 0.143 63.349 63.200 0.010 0.000 0.776 88 S HN 0.722 nan 8.310 nan 0.000 0.514 89 Q N 0.399 120.200 119.800 0.002 0.000 2.501 89 Q HA 0.502 3.355 4.340 -2.479 0.000 0.288 89 Q C -3.135 172.860 176.000 -0.008 0.000 1.051 89 Q CA -2.489 53.312 55.803 -0.005 0.000 0.788 89 Q CB 1.969 30.705 28.738 -0.004 0.000 1.469 89 Q HN 0.051 nan 8.270 nan 0.000 0.416 90 P HA 0.003 nan 4.420 nan 0.000 0.268 90 P C -1.227 176.061 177.300 -0.019 0.000 1.204 90 P CA -0.008 63.077 63.100 -0.025 0.000 0.768 90 P CB 0.471 32.152 31.700 -0.032 0.000 0.842 91 K N 3.952 124.337 120.400 -0.024 0.000 2.211 91 K HA 0.412 3.244 4.320 -2.479 0.000 0.275 91 K C -0.891 175.699 176.600 -0.017 0.000 1.024 91 K CA -0.156 56.122 56.287 -0.015 0.000 0.887 91 K CB 0.056 32.548 32.500 -0.014 0.000 1.084 91 K HN 0.333 nan 8.250 nan 0.000 0.463 92 I N 5.095 125.663 120.570 -0.004 0.000 2.339 92 I HA 0.298 2.981 4.170 -2.479 0.000 0.290 92 I C -0.775 175.357 176.117 0.024 0.000 0.994 92 I CA -1.295 60.008 61.300 0.005 0.000 1.191 92 I CB 1.760 39.763 38.000 0.005 0.000 1.343 92 I HN 0.236 nan 8.210 nan 0.000 0.458 93 V N 6.793 126.730 119.914 0.038 0.000 2.409 93 V HA 0.306 2.939 4.120 -2.479 0.000 0.291 93 V C 0.112 176.268 176.094 0.103 0.000 1.020 93 V CA -0.946 61.395 62.300 0.068 0.000 0.848 93 V CB 1.655 33.525 31.823 0.078 0.000 0.990 93 V HN 0.644 nan 8.190 nan 0.000 0.430 94 K N 3.186 123.653 120.400 0.112 0.000 2.218 94 K HA 0.199 3.031 4.320 -2.479 0.000 0.276 94 K C -0.554 176.189 176.600 0.238 0.000 1.022 94 K CA -0.467 55.912 56.287 0.153 0.000 0.946 94 K CB 1.170 33.732 32.500 0.104 0.000 1.000 94 K HN 0.677 nan 8.250 nan 0.000 0.468 95 W N 4.051 125.408 121.300 0.096 0.000 2.303 95 W HA 0.028 3.199 4.660 -2.480 0.000 0.318 95 W C -0.463 176.129 176.519 0.122 0.000 1.362 95 W CA -0.062 57.352 57.345 0.116 0.000 1.234 95 W CB 0.357 29.899 29.460 0.137 0.000 1.248 95 W HN 0.437 nan 8.180 nan 0.000 0.546 96 D N 5.706 125.956 120.400 -0.250 0.000 2.471 96 D HA 0.149 3.302 4.640 -2.479 0.000 0.245 96 D C 1.108 177.001 176.300 -0.679 0.000 1.116 96 D CA -0.654 53.117 54.000 -0.382 0.000 0.853 96 D CB 1.048 41.773 40.800 -0.125 0.000 1.123 96 D HN 0.636 nan 8.370 nan 0.000 0.540 97 R N 1.864 121.791 120.500 -0.955 0.000 2.395 97 R HA -0.012 2.841 4.340 -2.479 0.000 0.202 97 R C -0.748 175.433 176.300 -0.198 0.000 1.088 97 R CA 0.785 56.452 56.100 -0.721 0.000 1.090 97 R CB -0.149 29.754 30.300 -0.662 0.000 0.876 97 R HN 0.089 nan 8.270 nan 0.000 0.477 98 D N -0.217 120.092 120.400 -0.151 0.000 2.563 98 D HA 0.259 3.412 4.640 -2.479 0.000 0.237 98 D C -0.202 176.092 176.300 -0.010 0.000 1.282 98 D CA 0.036 54.005 54.000 -0.052 0.000 0.816 98 D CB 0.494 41.260 40.800 -0.058 0.000 1.066 98 D HN 0.168 nan 8.370 nan 0.000 0.501 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 2.993 4.480 -2.479 0.000 0.227 99 M CA 0.000 55.336 55.300 0.059 0.000 0.988 99 M CB 0.000 32.632 32.600 0.053 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411