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 1vc5_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.337 177.300 0.061 0.000 1.155 4 P CA 0.000 63.128 63.100 0.046 0.000 0.800 4 P CB 0.000 31.721 31.700 0.036 0.000 0.726 5 E N 0.356 120.596 120.200 0.067 0.000 2.275 5 E HA 0.660 5.010 4.350 0.000 0.000 0.270 5 E C -0.460 176.204 176.600 0.107 0.000 0.882 5 E CA -0.375 56.084 56.400 0.099 0.000 0.758 5 E CB 1.577 31.333 29.700 0.093 0.000 1.195 5 E HN 0.155 nan 8.360 nan 0.000 0.419 6 T N 1.124 115.771 114.554 0.156 0.000 2.910 6 T HA 0.630 4.980 4.350 0.000 0.000 0.279 6 T C 0.303 175.055 174.700 0.088 0.000 0.989 6 T CA -1.030 61.140 62.100 0.117 0.000 0.968 6 T CB 0.621 69.561 68.868 0.120 0.000 1.135 6 T HN 0.435 nan 8.240 nan 0.000 0.562 7 R N 1.407 121.901 120.500 -0.011 0.000 2.543 7 R HA 0.210 4.550 4.340 0.000 0.000 0.277 7 R C -2.575 173.497 176.300 -0.380 0.000 1.074 7 R CA -1.990 54.034 56.100 -0.126 0.000 1.076 7 R CB -0.612 29.636 30.300 -0.085 0.000 0.993 7 R HN 0.393 nan 8.270 nan 0.000 0.459 8 P HA -0.093 nan 4.420 nan 0.000 0.250 8 P C -0.128 176.774 177.300 -0.663 0.000 1.161 8 P CA 0.653 62.983 63.100 -1.284 0.000 0.863 8 P CB 0.062 31.348 31.700 -0.690 0.000 0.827 9 N N 1.845 120.234 118.700 -0.519 0.000 2.476 9 N HA 0.100 4.840 4.740 0.000 0.000 0.276 9 N C 1.004 176.574 175.510 0.100 0.000 1.204 9 N CA -0.467 52.571 53.050 -0.022 0.000 0.974 9 N CB 0.748 39.324 38.487 0.148 0.000 1.204 9 N HN 0.334 nan 8.380 nan 0.000 0.543 10 H N -0.602 118.538 119.070 0.118 0.000 2.428 10 H HA 0.083 4.639 4.556 0.000 0.000 0.296 10 H C 0.084 175.583 175.328 0.285 0.000 1.062 10 H CA 1.047 57.202 56.048 0.178 0.000 1.350 10 H CB 0.229 30.072 29.762 0.134 0.000 1.403 10 H HN 0.309 nan 8.280 nan 0.000 0.533 11 T N 1.505 116.298 114.554 0.399 0.000 2.867 11 T HA 0.462 4.812 4.350 0.000 0.000 0.282 11 T C 0.052 175.006 174.700 0.423 0.000 1.000 11 T CA -0.757 61.584 62.100 0.403 0.000 1.042 11 T CB 1.356 70.439 68.868 0.358 0.000 0.973 11 T HN 0.144 nan 8.240 nan 0.000 0.465 12 I N 0.742 121.541 120.570 0.382 0.000 2.330 12 I HA 0.436 4.606 4.170 0.000 0.000 0.289 12 I C -0.430 175.770 176.117 0.138 0.000 1.001 12 I CA -1.267 60.178 61.300 0.243 0.000 1.193 12 I CB 0.555 38.639 38.000 0.141 0.000 1.345 12 I HN 0.600 nan 8.210 nan 0.000 0.461 13 Y N 7.582 127.870 120.300 -0.021 0.000 2.624 13 Y HA 0.432 4.982 4.550 0.000 0.000 0.354 13 Y C -0.280 175.467 175.900 -0.256 0.000 1.051 13 Y CA -0.313 57.620 58.100 -0.280 0.000 1.377 13 Y CB 0.470 38.821 38.460 -0.182 0.000 1.168 13 Y HN 0.725 nan 8.280 nan 0.000 0.525 14 I N 8.810 128.973 120.570 -0.678 0.000 2.336 14 I HA 0.291 4.461 4.170 0.000 0.000 0.292 14 I C -1.053 174.615 176.117 -0.748 0.000 0.991 14 I CA -0.350 60.602 61.300 -0.580 0.000 1.227 14 I CB 0.272 38.051 38.000 -0.368 0.000 1.366 14 I HN 0.839 nan 8.210 nan 0.000 0.466 15 N N 5.762 124.089 118.700 -0.622 0.000 3.038 15 N HA 0.298 5.038 4.740 0.000 0.000 0.307 15 N C -0.335 175.051 175.510 -0.206 0.000 1.441 15 N CA -0.567 52.211 53.050 -0.454 0.000 0.772 15 N CB 1.294 39.465 38.487 -0.526 0.000 1.651 15 N HN 0.805 nan 8.380 nan 0.000 0.593 16 N N -0.813 117.818 118.700 -0.116 0.000 2.776 16 N HA -0.138 4.602 4.740 0.000 0.000 0.249 16 N C -1.013 174.486 175.510 -0.017 0.000 1.111 16 N CA 0.254 53.275 53.050 -0.048 0.000 0.711 16 N CB -0.999 37.466 38.487 -0.036 0.000 1.065 16 N HN 0.490 nan 8.380 nan 0.000 0.556 17 L N 0.313 121.526 121.223 -0.017 0.000 2.454 17 L HA 0.296 4.636 4.340 0.000 0.000 0.256 17 L C 1.251 178.156 176.870 0.057 0.000 1.136 17 L CA -0.695 54.177 54.840 0.053 0.000 0.804 17 L CB 0.308 42.400 42.059 0.055 0.000 1.181 17 L HN 0.100 nan 8.230 nan 0.000 0.469 18 N N 0.809 119.569 118.700 0.100 0.000 2.452 18 N HA -0.032 4.708 4.740 0.000 0.000 0.266 18 N C 0.495 175.997 175.510 -0.014 0.000 1.209 18 N CA 0.423 53.492 53.050 0.032 0.000 0.929 18 N CB 1.107 39.602 38.487 0.012 0.000 1.063 18 N HN 0.564 nan 8.380 nan 0.000 0.472 19 E N 3.030 123.216 120.200 -0.023 0.000 2.158 19 E HA -0.123 4.227 4.350 0.000 0.000 0.191 19 E C 1.816 178.384 176.600 -0.054 0.000 0.982 19 E CA 1.109 57.492 56.400 -0.028 0.000 0.823 19 E CB 0.163 29.854 29.700 -0.016 0.000 0.766 19 E HN 0.712 nan 8.360 nan 0.000 0.468 20 K N 1.062 121.418 120.400 -0.074 0.000 2.209 20 K HA -0.085 4.235 4.320 0.000 0.000 0.204 20 K C 1.003 177.522 176.600 -0.135 0.000 1.048 20 K CA 0.946 57.178 56.287 -0.091 0.000 0.940 20 K CB -0.733 31.712 32.500 -0.091 0.000 0.729 20 K HN 0.003 nan 8.250 nan 0.000 0.451 21 I N 2.410 122.860 120.570 -0.201 0.000 2.648 21 I HA 0.071 4.241 4.170 0.000 0.000 0.284 21 I C 0.562 176.591 176.117 -0.145 0.000 1.153 21 I CA -0.526 60.610 61.300 -0.274 0.000 1.426 21 I CB 0.787 38.486 38.000 -0.502 0.000 1.381 21 I HN 0.321 nan 8.210 nan 0.000 0.571 22 K N 5.356 125.684 120.400 -0.119 0.000 2.230 22 K HA 0.053 4.373 4.320 0.000 0.000 0.253 22 K C 0.988 177.570 176.600 -0.031 0.000 1.008 22 K CA -0.485 55.766 56.287 -0.060 0.000 0.910 22 K CB 1.209 33.681 32.500 -0.047 0.000 0.994 22 K HN 0.461 nan 8.250 nan 0.000 0.495 23 K N 1.318 121.712 120.400 -0.010 0.000 1.973 23 K HA -0.229 4.091 4.320 0.000 0.000 0.212 23 K C 1.505 178.117 176.600 0.021 0.000 1.047 23 K CA 2.216 58.508 56.287 0.009 0.000 0.937 23 K CB -0.225 32.281 32.500 0.010 0.000 0.721 23 K HN 0.548 nan 8.250 nan 0.000 0.440 24 D N 0.285 120.694 120.400 0.016 0.000 2.178 24 D HA -0.164 4.476 4.640 0.000 0.000 0.201 24 D C 1.859 178.183 176.300 0.040 0.000 0.980 24 D CA 1.047 55.060 54.000 0.022 0.000 0.842 24 D CB 0.145 40.952 40.800 0.012 0.000 0.948 24 D HN 0.306 nan 8.370 nan 0.000 0.472 25 E N -0.551 119.671 120.200 0.037 0.000 2.047 25 E HA -0.156 4.194 4.350 0.000 0.000 0.191 25 E C 2.092 178.770 176.600 0.130 0.000 0.987 25 E CA 0.536 56.974 56.400 0.063 0.000 0.799 25 E CB -0.104 29.608 29.700 0.019 0.000 0.752 25 E HN 0.289 nan 8.360 nan 0.000 0.449 26 L N 1.544 122.837 121.223 0.117 0.000 2.093 26 L HA -0.108 4.232 4.340 0.000 0.000 0.208 26 L C 2.236 179.230 176.870 0.207 0.000 1.085 26 L CA 1.755 56.729 54.840 0.224 0.000 0.755 26 L CB -0.257 41.892 42.059 0.151 0.000 0.904 26 L HN -0.073 nan 8.230 nan 0.000 0.435 27 K N -0.950 119.519 120.400 0.116 0.000 2.280 27 K HA -0.197 4.123 4.320 0.000 0.000 0.202 27 K C 1.965 178.624 176.600 0.098 0.000 1.047 27 K CA 1.188 57.522 56.287 0.078 0.000 0.942 27 K CB 0.111 32.635 32.500 0.040 0.000 0.739 27 K HN 0.187 nan 8.250 nan 0.000 0.457 28 K N -0.950 119.529 120.400 0.132 0.000 2.244 28 K HA 0.117 4.437 4.320 0.000 0.000 0.200 28 K C 1.760 178.505 176.600 0.242 0.000 1.052 28 K CA 0.738 57.116 56.287 0.151 0.000 0.980 28 K CB 0.448 33.014 32.500 0.110 0.000 0.838 28 K HN -0.068 nan 8.250 nan 0.000 0.481 29 S N 0.952 116.831 115.700 0.297 0.000 2.402 29 S HA -0.046 4.424 4.470 0.000 0.000 0.229 29 S C 1.736 176.641 174.600 0.508 0.000 1.021 29 S CA 0.862 59.307 58.200 0.408 0.000 0.974 29 S CB -0.174 63.306 63.200 0.468 0.000 0.800 29 S HN 0.149 nan 8.310 nan 0.000 0.484 30 L N 0.477 121.910 121.223 0.349 0.000 2.056 30 L HA -0.117 4.223 4.340 0.000 0.000 0.207 30 L C 2.513 179.456 176.870 0.121 0.000 1.078 30 L CA 1.543 56.388 54.840 0.008 0.000 0.749 30 L CB -0.543 41.397 42.059 -0.199 0.000 0.901 30 L HN 0.347 nan 8.230 nan 0.000 0.433 31 H N -0.054 119.065 119.070 0.082 0.000 2.387 31 H HA -0.126 4.430 4.556 0.000 0.000 0.299 31 H C 2.115 177.543 175.328 0.165 0.000 1.090 31 H CA 1.358 57.472 56.048 0.110 0.000 1.332 31 H CB 0.146 29.945 29.762 0.062 0.000 1.386 31 H HN 0.298 nan 8.280 nan 0.000 0.516 32 A N 0.523 123.481 122.820 0.231 0.000 2.019 32 A HA -0.067 4.253 4.320 0.000 0.000 0.219 32 A C 2.107 179.771 177.584 0.133 0.000 1.164 32 A CA 1.586 53.725 52.037 0.169 0.000 0.644 32 A CB -0.685 18.437 19.000 0.203 0.000 0.805 32 A HN 0.697 nan 8.150 nan 0.000 0.449 33 I N -7.577 113.126 120.570 0.222 0.000 4.082 33 I HA 0.467 4.637 4.170 0.000 0.000 0.337 33 I C 0.839 177.075 176.117 0.199 0.000 1.352 33 I CA 0.178 61.602 61.300 0.206 0.000 1.097 33 I CB 0.480 38.685 38.000 0.342 0.000 1.048 33 I HN -0.031 nan 8.210 nan 0.000 0.393 34 F N 1.136 121.096 119.950 0.017 0.000 2.706 34 F HA 0.252 4.779 4.527 0.000 0.000 0.313 34 F C 1.875 177.724 175.800 0.082 0.000 1.096 34 F CA -0.142 57.957 58.000 0.165 0.000 1.219 34 F CB 0.542 39.655 39.000 0.189 0.000 1.051 34 F HN 0.106 nan 8.300 nan 0.000 0.568 35 S N 0.756 116.432 115.700 -0.041 0.000 2.871 35 S HA 0.113 4.583 4.470 0.000 0.000 0.254 35 S C 1.286 175.818 174.600 -0.113 0.000 1.088 35 S CA -0.375 57.726 58.200 -0.165 0.000 1.166 35 S CB -0.700 62.226 63.200 -0.457 0.000 0.826 35 S HN 0.613 nan 8.310 nan 0.000 0.471 36 R N -1.428 118.970 120.500 -0.170 0.000 2.492 36 R HA 0.338 4.678 4.340 0.000 0.000 0.219 36 R C 0.719 176.829 176.300 -0.317 0.000 0.886 36 R CA -0.168 55.744 56.100 -0.313 0.000 1.003 36 R CB -0.546 29.448 30.300 -0.510 0.000 1.345 36 R HN 0.381 nan 8.270 nan 0.000 0.631 37 F N 2.102 122.045 119.950 -0.012 0.000 2.234 37 F HA 0.359 4.886 4.527 0.000 0.000 0.296 37 F C 1.379 177.200 175.800 0.035 0.000 1.089 37 F CA 1.215 59.184 58.000 -0.053 0.000 1.343 37 F CB 0.140 39.027 39.000 -0.188 0.000 1.040 37 F HN 0.296 nan 8.300 nan 0.000 0.498 38 G N -1.073 107.965 108.800 0.396 0.000 2.451 38 G HA2 0.200 4.160 3.960 0.000 0.000 0.292 38 G HA3 0.200 4.160 3.960 0.000 0.000 0.292 38 G C -1.708 173.420 174.900 0.380 0.000 1.427 38 G CA -0.965 44.355 45.100 0.366 0.000 0.792 38 G HN -0.138 nan 8.290 nan 0.000 0.498 39 Q N 0.258 120.214 119.800 0.261 0.000 2.300 39 Q HA 0.277 4.617 4.340 0.000 0.000 0.262 39 Q C -0.030 176.045 176.000 0.126 0.000 1.109 39 Q CA -0.049 55.858 55.803 0.173 0.000 0.905 39 Q CB 0.120 28.938 28.738 0.132 0.000 1.280 39 Q HN 0.365 nan 8.270 nan 0.000 0.426 40 I N 4.884 125.469 120.570 0.025 0.000 2.471 40 I HA -0.102 4.068 4.170 0.000 0.000 0.286 40 I C 1.133 177.236 176.117 -0.022 0.000 1.079 40 I CA -0.000 61.210 61.300 -0.149 0.000 1.398 40 I CB 0.776 38.677 38.000 -0.165 0.000 1.403 40 I HN 0.667 nan 8.210 nan 0.000 0.530 41 L N 3.711 124.912 121.223 -0.037 0.000 2.049 41 L HA 0.126 4.466 4.340 0.000 0.000 0.203 41 L C 0.268 177.129 176.870 -0.015 0.000 1.074 41 L CA 1.063 55.903 54.840 0.000 0.000 0.749 41 L CB -0.125 41.946 42.059 0.020 0.000 0.907 41 L HN 0.647 nan 8.230 nan 0.000 0.439 42 D N -1.641 118.742 120.400 -0.028 0.000 2.787 42 D HA 0.362 5.002 4.640 0.000 0.000 0.215 42 D C -1.248 175.040 176.300 -0.020 0.000 1.246 42 D CA -0.411 53.574 54.000 -0.025 0.000 0.798 42 D CB 1.500 42.291 40.800 -0.014 0.000 1.649 42 D HN -0.097 nan 8.370 nan 0.000 0.507 43 I N 2.785 123.344 120.570 -0.018 0.000 2.353 43 I HA 0.351 4.521 4.170 0.000 0.000 0.293 43 I C -0.172 175.966 176.117 0.035 0.000 0.992 43 I CA -0.635 60.664 61.300 -0.002 0.000 1.268 43 I CB 1.124 39.107 38.000 -0.028 0.000 1.387 43 I HN 0.217 nan 8.210 nan 0.000 0.478 44 L N 7.212 128.492 121.223 0.095 0.000 2.276 44 L HA 0.545 4.885 4.340 0.000 0.000 0.286 44 L C -0.766 176.191 176.870 0.146 0.000 1.024 44 L CA -0.704 54.208 54.840 0.120 0.000 0.826 44 L CB 1.283 43.425 42.059 0.138 0.000 1.211 44 L HN 0.302 nan 8.230 nan 0.000 0.422 45 V N 2.247 122.215 119.914 0.090 0.000 2.487 45 V HA 0.428 4.548 4.120 0.000 0.000 0.298 45 V C -0.055 176.081 176.094 0.069 0.000 1.028 45 V CA -0.342 62.003 62.300 0.076 0.000 0.860 45 V CB 1.990 33.841 31.823 0.047 0.000 0.991 45 V HN 0.797 nan 8.190 nan 0.000 0.427 46 S N 4.053 119.801 115.700 0.079 0.000 2.607 46 S HA 0.627 5.097 4.470 0.000 0.000 0.303 46 S C 0.267 174.894 174.600 0.046 0.000 1.086 46 S CA -0.791 57.447 58.200 0.064 0.000 0.995 46 S CB 1.508 64.759 63.200 0.085 0.000 1.084 46 S HN 0.665 nan 8.310 nan 0.000 0.507 47 R N 1.693 122.213 120.500 0.033 0.000 2.577 47 R HA 0.297 4.637 4.340 0.000 0.000 0.344 47 R C 0.142 176.455 176.300 0.022 0.000 1.037 47 R CA -0.150 55.963 56.100 0.022 0.000 1.102 47 R CB -0.011 30.296 30.300 0.011 0.000 1.313 47 R HN 0.544 nan 8.270 nan 0.000 0.561 48 S N 1.069 116.787 115.700 0.031 0.000 2.633 48 S HA 0.046 4.516 4.470 0.000 0.000 0.257 48 S C 1.485 176.101 174.600 0.028 0.000 1.265 48 S CA -0.547 57.670 58.200 0.029 0.000 0.980 48 S CB 0.707 63.928 63.200 0.034 0.000 1.017 48 S HN 0.138 nan 8.310 nan 0.000 0.577 49 L N 1.543 122.782 121.223 0.026 0.000 1.973 49 L HA -0.084 4.256 4.340 0.000 0.000 0.208 49 L C 2.175 179.064 176.870 0.031 0.000 1.073 49 L CA 1.907 56.762 54.840 0.024 0.000 0.746 49 L CB -0.916 41.155 42.059 0.020 0.000 0.891 49 L HN 0.818 nan 8.230 nan 0.000 0.433 50 K N -1.863 118.560 120.400 0.039 0.000 2.211 50 K HA -0.010 4.310 4.320 0.000 0.000 0.201 50 K C 1.808 178.450 176.600 0.070 0.000 1.052 50 K CA 0.796 57.112 56.287 0.050 0.000 0.973 50 K CB -0.394 32.135 32.500 0.048 0.000 0.766 50 K HN 0.217 nan 8.250 nan 0.000 0.466 51 M N 2.571 122.216 119.600 0.074 0.000 2.686 51 M HA 0.015 4.495 4.480 0.000 0.000 0.246 51 M C 0.664 177.019 176.300 0.092 0.000 1.096 51 M CA 0.630 55.993 55.300 0.104 0.000 1.076 51 M CB -0.529 32.131 32.600 0.100 0.000 1.504 51 M HN 0.230 nan 8.290 nan 0.000 0.524 52 R N -1.010 119.527 120.500 0.061 0.000 2.637 52 R HA 0.433 4.773 4.340 0.000 0.000 0.269 52 R C 1.037 177.356 176.300 0.031 0.000 1.089 52 R CA 0.653 56.777 56.100 0.040 0.000 1.177 52 R CB 0.167 30.482 30.300 0.025 0.000 1.091 52 R HN 0.206 nan 8.270 nan 0.000 0.540 53 G N 0.027 108.833 108.800 0.010 0.000 2.267 53 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 53 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 53 G C -0.217 174.649 174.900 -0.057 0.000 0.998 53 G CA 0.663 45.757 45.100 -0.010 0.000 0.620 53 G HN 0.680 nan 8.290 nan 0.000 0.529 54 Q N -0.282 119.480 119.800 -0.063 0.000 2.385 54 Q HA 0.893 5.233 4.340 0.000 0.000 0.262 54 Q C -0.035 175.861 176.000 -0.174 0.000 1.050 54 Q CA -0.266 55.419 55.803 -0.197 0.000 0.903 54 Q CB 2.076 30.721 28.738 -0.154 0.000 1.325 54 Q HN 1.322 nan 8.270 nan 0.000 0.485 55 A N 0.141 122.753 122.820 -0.347 0.000 2.601 55 A HA 0.739 5.059 4.320 0.000 0.000 0.291 55 A C -1.985 175.353 177.584 -0.410 0.000 1.075 55 A CA -0.648 51.260 52.037 -0.214 0.000 0.671 55 A CB 1.060 19.965 19.000 -0.157 0.000 1.277 55 A HN 0.521 nan 8.150 nan 0.000 0.417 56 F N 0.834 120.780 119.950 -0.006 0.000 2.500 56 F HA 0.477 5.004 4.527 0.000 0.000 0.349 56 F C -0.092 175.697 175.800 -0.019 0.000 1.127 56 F CA -0.548 57.473 58.000 0.035 0.000 0.998 56 F CB 2.321 41.370 39.000 0.082 0.000 1.237 56 F HN 0.275 nan 8.300 nan 0.000 0.439 57 V N 5.335 125.300 119.914 0.085 0.000 2.320 57 V HA 0.280 4.400 4.120 0.000 0.000 0.265 57 V C 0.326 176.445 176.094 0.042 0.000 1.048 57 V CA -0.616 61.665 62.300 -0.033 0.000 0.865 57 V CB 0.195 31.928 31.823 -0.150 0.000 1.043 57 V HN 0.519 nan 8.190 nan 0.000 0.474 58 I N 5.412 125.986 120.570 0.006 0.000 2.436 58 I HA 0.281 4.451 4.170 0.000 0.000 0.289 58 I C -0.176 175.918 176.117 -0.038 0.000 1.083 58 I CA 0.427 61.773 61.300 0.078 0.000 1.372 58 I CB 0.146 38.190 38.000 0.073 0.000 1.408 58 I HN 0.355 nan 8.210 nan 0.000 0.516 59 F N 6.186 126.246 119.950 0.183 0.000 2.425 59 F HA 0.342 4.869 4.527 0.000 0.000 0.331 59 F C 1.311 177.229 175.800 0.197 0.000 1.085 59 F CA -0.435 57.670 58.000 0.175 0.000 1.028 59 F CB 1.461 40.555 39.000 0.157 0.000 1.177 59 F HN 0.425 nan 8.300 nan 0.000 0.487 60 K N 1.447 122.064 120.400 0.361 0.000 1.980 60 K HA -0.045 4.275 4.320 0.000 0.000 0.208 60 K C 0.153 176.931 176.600 0.297 0.000 1.043 60 K CA 1.081 57.539 56.287 0.284 0.000 0.938 60 K CB -0.074 32.545 32.500 0.197 0.000 0.724 60 K HN 0.726 nan 8.250 nan 0.000 0.438 61 E N 0.605 120.937 120.200 0.220 0.000 2.313 61 E HA 0.039 4.389 4.350 0.000 0.000 0.276 61 E C 1.117 177.726 176.600 0.015 0.000 1.031 61 E CA -0.456 56.010 56.400 0.109 0.000 0.857 61 E CB 1.524 31.276 29.700 0.086 0.000 1.040 61 E HN 0.009 nan 8.360 nan 0.000 0.408 62 V N 2.786 122.618 119.914 -0.137 0.000 2.427 62 V HA -0.260 3.860 4.120 0.000 0.000 0.248 62 V C 2.196 178.219 176.094 -0.119 0.000 1.051 62 V CA 1.952 64.117 62.300 -0.225 0.000 1.048 62 V CB -0.746 30.883 31.823 -0.323 0.000 0.666 62 V HN 0.778 nan 8.190 nan 0.000 0.456 63 S N 0.362 116.013 115.700 -0.082 0.000 2.419 63 S HA -0.194 4.276 4.470 0.000 0.000 0.233 63 S C 1.993 176.534 174.600 -0.098 0.000 1.016 63 S CA 1.610 59.770 58.200 -0.067 0.000 0.974 63 S CB -0.554 62.625 63.200 -0.035 0.000 0.786 63 S HN 0.549 nan 8.310 nan 0.000 0.492 64 S N 2.608 118.241 115.700 -0.112 0.000 2.345 64 S HA 0.147 4.617 4.470 0.000 0.000 0.220 64 S C 2.350 176.594 174.600 -0.592 0.000 1.031 64 S CA 0.980 59.054 58.200 -0.210 0.000 0.996 64 S CB -0.849 62.321 63.200 -0.050 0.000 0.882 64 S HN 0.784 nan 8.310 nan 0.000 0.445 65 A N 1.343 123.785 122.820 -0.630 0.000 2.067 65 A HA -0.061 4.259 4.320 0.000 0.000 0.219 65 A C 2.215 179.604 177.584 -0.325 0.000 1.158 65 A CA 1.736 53.390 52.037 -0.639 0.000 0.661 65 A CB -1.090 17.831 19.000 -0.132 0.000 0.801 65 A HN 0.491 nan 8.150 nan 0.000 0.452 66 T N -0.260 114.190 114.554 -0.173 0.000 2.777 66 T HA -0.132 4.218 4.350 0.000 0.000 0.266 66 T C 1.801 176.368 174.700 -0.222 0.000 1.040 66 T CA 1.553 63.608 62.100 -0.075 0.000 1.141 66 T CB -0.364 68.492 68.868 -0.019 0.000 0.868 66 T HN 0.697 nan 8.240 nan 0.000 0.444 67 N N 0.245 118.770 118.700 -0.293 0.000 2.446 67 N HA 0.112 4.852 4.740 0.000 0.000 0.179 67 N C 1.896 176.900 175.510 -0.843 0.000 1.054 67 N CA 0.401 53.245 53.050 -0.344 0.000 0.905 67 N CB -0.031 38.388 38.487 -0.113 0.000 0.973 67 N HN 0.339 nan 8.380 nan 0.000 0.448 68 A N 0.434 122.580 122.820 -1.122 0.000 2.066 68 A HA -0.042 4.278 4.320 0.000 0.000 0.218 68 A C 1.883 178.950 177.584 -0.863 0.000 1.157 68 A CA 0.622 51.683 52.037 -1.626 0.000 0.670 68 A CB -0.210 18.100 19.000 -1.150 0.000 0.804 68 A HN 0.319 nan 8.150 nan 0.000 0.453 69 L N -0.723 120.162 121.223 -0.564 0.000 2.102 69 L HA 0.155 4.495 4.340 0.000 0.000 0.202 69 L C 2.165 178.849 176.870 -0.309 0.000 1.076 69 L CA 1.579 56.189 54.840 -0.384 0.000 0.761 69 L CB -0.596 41.183 42.059 -0.468 0.000 0.921 69 L HN 0.264 nan 8.230 nan 0.000 0.444 70 R N -1.095 119.226 120.500 -0.298 0.000 2.189 70 R HA 0.015 4.355 4.340 0.000 0.000 0.218 70 R C 2.005 178.200 176.300 -0.175 0.000 1.074 70 R CA 1.146 57.130 56.100 -0.194 0.000 0.991 70 R CB -0.000 30.211 30.300 -0.148 0.000 0.883 70 R HN 0.400 nan 8.270 nan 0.000 0.457 71 S N -0.160 115.388 115.700 -0.254 0.000 2.441 71 S HA 0.100 4.570 4.470 0.000 0.000 0.224 71 S C 1.482 175.983 174.600 -0.166 0.000 1.043 71 S CA 0.511 58.609 58.200 -0.170 0.000 0.948 71 S CB 0.305 63.462 63.200 -0.072 0.000 0.810 71 S HN 0.130 nan 8.310 nan 0.000 0.504 72 M N 1.333 120.785 119.600 -0.247 0.000 2.494 72 M HA 0.292 4.773 4.480 0.000 0.000 0.232 72 M C 0.324 176.642 176.300 0.030 0.000 1.137 72 M CA 0.195 55.417 55.300 -0.131 0.000 1.012 72 M CB -0.992 31.456 32.600 -0.252 0.000 1.567 72 M HN 0.162 nan 8.290 nan 0.000 0.486 73 Q N 1.046 120.829 119.800 -0.028 0.000 2.271 73 Q HA 0.365 4.705 4.340 0.000 0.000 0.273 73 Q C 1.113 177.146 176.000 0.055 0.000 1.051 73 Q CA 1.354 57.156 55.803 -0.001 0.000 0.901 73 Q CB 0.049 28.759 28.738 -0.046 0.000 1.174 73 Q HN 0.672 nan 8.270 nan 0.000 0.385 74 G N 3.767 112.608 108.800 0.068 0.000 2.162 74 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 74 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 74 G C -0.205 174.774 174.900 0.132 0.000 0.976 74 G CA 0.139 45.283 45.100 0.074 0.000 0.655 74 G HN 0.640 nan 8.290 nan 0.000 0.533 75 F N 3.045 123.008 119.950 0.022 0.000 2.506 75 F HA 0.550 5.078 4.527 0.000 0.000 0.371 75 F C -1.641 174.214 175.800 0.091 0.000 1.078 75 F CA -2.852 55.176 58.000 0.047 0.000 1.195 75 F CB 0.653 39.678 39.000 0.042 0.000 1.099 75 F HN -0.048 nan 8.300 nan 0.000 0.548 76 P HA 0.020 nan 4.420 nan 0.000 0.264 76 P C -1.318 175.634 177.300 -0.580 0.000 1.183 76 P CA 0.555 63.395 63.100 -0.434 0.000 0.763 76 P CB 0.129 31.628 31.700 -0.334 0.000 0.807 77 F N 4.656 124.368 119.950 -0.397 0.000 2.787 77 F HA 0.280 4.807 4.527 0.000 0.000 0.340 77 F C -0.818 174.914 175.800 -0.113 0.000 1.232 77 F CA -0.537 57.272 58.000 -0.319 0.000 1.051 77 F CB 0.633 39.535 39.000 -0.163 0.000 1.330 77 F HN 0.255 nan 8.300 nan 0.000 0.522 78 Y N 3.435 123.460 120.300 -0.458 0.000 3.234 78 Y HA -0.163 4.387 4.550 0.000 0.000 0.207 78 Y C 0.963 176.768 175.900 -0.158 0.000 1.316 78 Y CA 1.861 59.773 58.100 -0.312 0.000 1.309 78 Y CB -1.989 36.284 38.460 -0.311 0.000 1.408 78 Y HN 0.977 nan 8.280 nan 0.000 0.544 79 D N -1.307 119.067 120.400 -0.044 0.000 2.945 79 D HA -0.224 4.416 4.640 0.000 0.000 0.225 79 D C 0.200 176.494 176.300 -0.010 0.000 1.158 79 D CA 1.427 55.408 54.000 -0.031 0.000 0.805 79 D CB -1.189 39.604 40.800 -0.012 0.000 1.098 79 D HN 0.547 nan 8.370 nan 0.000 0.426 80 K N -0.030 120.372 120.400 0.002 0.000 2.507 80 K HA 0.524 4.844 4.320 0.000 0.000 0.251 80 K C -3.013 173.600 176.600 0.021 0.000 0.943 80 K CA -1.652 54.650 56.287 0.025 0.000 0.794 80 K CB 3.308 35.846 32.500 0.063 0.000 1.188 80 K HN 0.138 nan 8.250 nan 0.000 0.428 81 P HA 0.107 nan 4.420 nan 0.000 0.276 81 P C -0.571 176.743 177.300 0.023 0.000 1.235 81 P CA -0.060 63.044 63.100 0.006 0.000 0.772 81 P CB 0.572 32.276 31.700 0.006 0.000 0.871 82 M N 3.560 123.184 119.600 0.040 0.000 2.143 82 M HA 0.191 4.671 4.480 0.000 0.000 0.348 82 M C 0.955 177.253 176.300 -0.003 0.000 1.375 82 M CA 0.213 55.528 55.300 0.025 0.000 1.124 82 M CB 0.476 33.114 32.600 0.063 0.000 1.669 82 M HN 0.217 nan 8.290 nan 0.000 0.469 83 R N 5.230 125.702 120.500 -0.048 0.000 2.230 83 R HA 0.517 4.857 4.340 0.000 0.000 0.337 83 R C -1.321 174.905 176.300 -0.124 0.000 1.063 83 R CA -0.241 55.821 56.100 -0.064 0.000 0.935 83 R CB 0.186 30.454 30.300 -0.054 0.000 1.121 83 R HN 0.686 nan 8.270 nan 0.000 0.486 84 I N 2.672 123.181 120.570 -0.102 0.000 2.525 84 I HA 0.399 4.569 4.170 0.000 0.000 0.301 84 I C 0.040 176.090 176.117 -0.111 0.000 0.992 84 I CA -0.842 60.375 61.300 -0.138 0.000 1.162 84 I CB 2.038 39.978 38.000 -0.099 0.000 1.332 84 I HN 0.528 nan 8.210 nan 0.000 0.458 85 Q N 2.108 121.861 119.800 -0.079 0.000 2.687 85 Q HA 0.498 4.839 4.340 0.000 0.000 0.305 85 Q C -1.665 174.332 176.000 -0.005 0.000 1.006 85 Q CA -0.881 54.920 55.803 -0.004 0.000 0.763 85 Q CB 2.430 31.284 28.738 0.194 0.000 1.506 85 Q HN 0.381 nan 8.270 nan 0.000 0.459 86 Y N 0.372 120.741 120.300 0.115 0.000 2.307 86 Y HA 0.483 5.033 4.550 0.000 0.000 0.324 86 Y C 0.282 176.281 175.900 0.166 0.000 1.238 86 Y CA -0.450 57.722 58.100 0.120 0.000 1.280 86 Y CB 0.984 39.488 38.460 0.072 0.000 1.248 86 Y HN 0.636 nan 8.280 nan 0.000 0.508 87 A N 3.014 126.078 122.820 0.406 0.000 2.425 87 A HA 0.152 4.472 4.320 0.000 0.000 0.249 87 A C 1.373 179.077 177.584 0.200 0.000 1.084 87 A CA -0.378 51.858 52.037 0.332 0.000 0.781 87 A CB 0.227 19.450 19.000 0.372 0.000 1.019 87 A HN 0.997 nan 8.150 nan 0.000 0.490 88 K N -0.076 120.399 120.400 0.124 0.000 2.097 88 K HA -0.062 4.258 4.320 0.000 0.000 0.206 88 K C 0.828 177.457 176.600 0.050 0.000 1.049 88 K CA 1.734 58.056 56.287 0.058 0.000 0.933 88 K CB 0.032 32.537 32.500 0.008 0.000 0.717 88 K HN 0.807 nan 8.250 nan 0.000 0.442 89 T N -0.606 113.982 114.554 0.056 0.000 2.883 89 T HA 0.146 4.496 4.350 0.000 0.000 0.296 89 T C -1.526 173.202 174.700 0.048 0.000 1.117 89 T CA -1.125 60.995 62.100 0.033 0.000 1.006 89 T CB 1.387 70.255 68.868 0.000 0.000 1.191 89 T HN -0.101 nan 8.240 nan 0.000 0.508 90 D N 2.252 122.672 120.400 0.033 0.000 2.414 90 D HA 0.272 4.912 4.640 0.000 0.000 0.242 90 D C 0.259 176.557 176.300 -0.003 0.000 1.129 90 D CA 0.383 54.402 54.000 0.032 0.000 0.885 90 D CB 1.213 42.012 40.800 -0.003 0.000 1.198 90 D HN 0.485 nan 8.370 nan 0.000 0.437 91 S N 1.247 116.950 115.700 0.006 0.000 2.593 91 S HA -0.015 4.455 4.470 0.000 0.000 0.269 91 S C 0.938 175.511 174.600 -0.045 0.000 1.334 91 S CA -0.670 57.512 58.200 -0.029 0.000 1.015 91 S CB 0.853 64.054 63.200 0.002 0.000 0.912 91 S HN 0.350 nan 8.310 nan 0.000 0.541 92 D N 1.017 121.384 120.400 -0.055 0.000 2.182 92 D HA -0.102 4.538 4.640 0.000 0.000 0.201 92 D C 1.733 178.008 176.300 -0.042 0.000 0.986 92 D CA 0.960 54.931 54.000 -0.049 0.000 0.847 92 D CB -0.075 40.695 40.800 -0.050 0.000 0.942 92 D HN 0.365 nan 8.370 nan 0.000 0.467 93 I N 0.480 121.029 120.570 -0.035 0.000 2.315 93 I HA -0.166 4.004 4.170 0.000 0.000 0.248 93 I C 2.060 178.148 176.117 -0.047 0.000 1.117 93 I CA 0.752 62.035 61.300 -0.029 0.000 1.404 93 I CB -0.743 37.249 38.000 -0.012 0.000 1.071 93 I HN 0.066 nan 8.210 nan 0.000 0.419 94 I N 1.411 121.938 120.570 -0.072 0.000 2.439 94 I HA -0.107 4.063 4.170 0.000 0.000 0.251 94 I C 2.772 178.810 176.117 -0.131 0.000 1.139 94 I CA 1.117 62.325 61.300 -0.153 0.000 1.438 94 I CB -1.479 36.370 38.000 -0.251 0.000 1.085 94 I HN 0.091 nan 8.210 nan 0.000 0.427 95 A N 0.804 123.573 122.820 -0.085 0.000 2.015 95 A HA -0.172 4.148 4.320 0.000 0.000 0.219 95 A C 2.315 179.869 177.584 -0.050 0.000 1.163 95 A CA 1.209 53.209 52.037 -0.063 0.000 0.646 95 A CB -0.414 18.557 19.000 -0.048 0.000 0.806 95 A HN 0.327 nan 8.150 nan 0.000 0.448 96 K N -0.946 119.427 120.400 -0.046 0.000 2.217 96 K HA -0.025 4.295 4.320 0.000 0.000 0.202 96 K C 1.878 178.458 176.600 -0.032 0.000 1.051 96 K CA 1.013 57.280 56.287 -0.034 0.000 0.952 96 K CB -0.171 32.313 32.500 -0.027 0.000 0.736 96 K HN 0.430 nan 8.250 nan 0.000 0.453 97 M N 1.070 120.643 119.600 -0.045 0.000 2.081 97 M HA -0.052 4.428 4.480 0.000 0.000 0.261 97 M C 1.336 177.616 176.300 -0.032 0.000 1.075 97 M CA 1.519 56.796 55.300 -0.038 0.000 1.133 97 M CB -0.733 31.835 32.600 -0.054 0.000 1.330 97 M HN -0.036 nan 8.290 nan 0.000 0.414 98 K N 0.000 120.373 120.400 -0.045 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 98 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543