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 2w7r_1_A DATA FIRST_RESID 3 DATA SEQUENCE QPIVIHSSXK NYGFTIRAIR VYVGDSDIYT VHHIVWNVEE GSPACQAGLK DATA SEQUENCE AGDLITHING EPVHGLVHTE VIELLLKSGN KVSITTTPFE NTETSV 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 3 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 3 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 4 P HA 0.470 nan 4.420 nan 0.000 0.278 4 P C -0.305 176.962 177.300 -0.054 0.000 1.266 4 P CA -0.763 62.306 63.100 -0.051 0.000 0.807 4 P CB 0.728 32.392 31.700 -0.060 0.000 1.094 5 I N 1.001 121.530 120.570 -0.068 0.000 2.396 5 I HA 0.102 4.271 4.170 -0.001 0.000 0.289 5 I C -0.116 175.936 176.117 -0.107 0.000 1.056 5 I CA -0.382 60.869 61.300 -0.082 0.000 1.365 5 I CB 0.442 38.377 38.000 -0.108 0.000 1.407 5 I HN 0.032 nan 8.210 nan 0.000 0.509 6 V N 8.252 128.109 119.914 -0.095 0.000 2.370 6 V HA 0.403 4.522 4.120 -0.001 0.000 0.279 6 V C 0.323 176.311 176.094 -0.177 0.000 1.029 6 V CA -0.480 61.726 62.300 -0.157 0.000 0.870 6 V CB 1.619 33.360 31.823 -0.136 0.000 0.984 6 V HN 0.426 nan 8.190 nan 0.000 0.451 7 I N 4.978 125.398 120.570 -0.250 0.000 2.362 7 I HA 0.419 4.588 4.170 -0.001 0.000 0.289 7 I C -0.243 175.775 176.117 -0.165 0.000 0.994 7 I CA -0.501 60.710 61.300 -0.148 0.000 1.158 7 I CB 1.054 38.967 38.000 -0.145 0.000 1.315 7 I HN 0.564 nan 8.210 nan 0.000 0.451 8 H N 4.363 123.480 119.070 0.078 0.000 2.519 8 H HA 0.318 4.873 4.556 -0.002 0.000 0.316 8 H C -0.332 175.091 175.328 0.159 0.000 1.065 8 H CA -0.275 55.838 56.048 0.109 0.000 1.264 8 H CB 2.046 31.848 29.762 0.066 0.000 1.413 8 H HN 0.488 nan 8.280 nan 0.000 0.465 9 S N 2.618 118.496 115.700 0.297 0.000 2.537 9 S HA 0.401 4.870 4.470 -0.001 0.000 0.301 9 S C 0.268 174.943 174.600 0.126 0.000 1.092 9 S CA -0.725 57.601 58.200 0.210 0.000 1.048 9 S CB 0.982 64.280 63.200 0.163 0.000 1.053 9 S HN 0.732 nan 8.310 nan 0.000 0.501 13 N N -1.253 117.345 118.700 -0.169 0.000 2.571 13 N HA 0.618 5.357 4.740 -0.001 0.000 0.273 13 N C 0.038 175.430 175.510 -0.197 0.000 1.340 13 N CA -0.415 52.479 53.050 -0.260 0.000 0.789 13 N CB 1.287 39.690 38.487 -0.139 0.000 1.514 13 N HN 0.335 nan 8.380 nan 0.000 0.499 14 Y N 0.025 120.351 120.300 0.044 0.000 2.397 14 Y HA 0.263 4.813 4.550 -0.000 0.000 0.292 14 Y C 1.601 177.624 175.900 0.204 0.000 1.115 14 Y CA 0.687 58.877 58.100 0.150 0.000 1.208 14 Y CB 0.014 38.641 38.460 0.278 0.000 1.046 14 Y HN 0.798 nan 8.280 nan 0.000 0.552 15 G N 0.097 109.058 108.800 0.269 0.000 2.226 15 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.176 15 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.176 15 G C -0.341 174.760 174.900 0.336 0.000 1.042 15 G CA -0.111 45.125 45.100 0.226 0.000 0.732 15 G HN 0.428 nan 8.290 nan 0.000 0.494 16 F N -1.163 118.862 119.950 0.126 0.000 2.685 16 F HA 0.897 5.425 4.527 0.001 0.000 0.315 16 F C -0.177 175.706 175.800 0.138 0.000 1.126 16 F CA -0.710 57.362 58.000 0.120 0.000 0.950 16 F CB 1.241 40.307 39.000 0.110 0.000 1.360 16 F HN 0.493 nan 8.300 nan 0.000 0.469 17 T N 0.333 115.059 114.554 0.286 0.000 2.907 17 T HA 0.797 5.147 4.350 -0.001 0.000 0.292 17 T C -0.719 174.212 174.700 0.385 0.000 1.043 17 T CA -0.670 61.557 62.100 0.211 0.000 1.003 17 T CB 1.857 70.868 68.868 0.239 0.000 1.084 17 T HN 1.106 nan 8.240 nan 0.000 0.483 18 I N -0.878 119.881 120.570 0.316 0.000 2.740 18 I HA 0.840 5.009 4.170 -0.001 0.000 0.303 18 I C -0.743 175.557 176.117 0.306 0.000 1.044 18 I CA -1.455 60.067 61.300 0.370 0.000 1.064 18 I CB 2.246 40.456 38.000 0.350 0.000 1.249 18 I HN 0.586 nan 8.210 nan 0.000 0.433 19 R N 3.161 123.802 120.500 0.234 0.000 2.744 19 R HA 0.738 5.077 4.340 -0.001 0.000 0.279 19 R C -0.902 175.430 176.300 0.053 0.000 0.977 19 R CA -0.979 55.130 56.100 0.015 0.000 0.906 19 R CB 2.360 32.514 30.300 -0.245 0.000 1.197 19 R HN 0.901 nan 8.270 nan 0.000 0.463 20 A N 3.570 126.361 122.820 -0.048 0.000 2.401 20 A HA 0.531 4.851 4.320 -0.001 0.000 0.259 20 A C 0.175 177.675 177.584 -0.140 0.000 1.103 20 A CA -0.338 51.630 52.037 -0.115 0.000 0.789 20 A CB 0.042 18.973 19.000 -0.116 0.000 1.035 20 A HN 0.739 nan 8.150 nan 0.000 0.491 21 I N -0.917 119.576 120.570 -0.129 0.000 3.042 21 I HA 0.808 4.978 4.170 -0.001 0.000 0.310 21 I C -0.547 175.543 176.117 -0.045 0.000 1.117 21 I CA -1.230 60.036 61.300 -0.057 0.000 1.003 21 I CB 2.236 40.248 38.000 0.020 0.000 1.228 21 I HN 0.596 nan 8.210 nan 0.000 0.443 22 R N 2.706 123.194 120.500 -0.020 0.000 2.599 22 R HA 0.725 5.064 4.340 -0.001 0.000 0.295 22 R C -1.547 174.794 176.300 0.069 0.000 0.963 22 R CA -0.948 55.109 56.100 -0.071 0.000 0.883 22 R CB 2.708 32.742 30.300 -0.443 0.000 1.171 22 R HN 0.510 nan 8.270 nan 0.000 0.450 23 V N 4.225 124.207 119.914 0.113 0.000 2.378 23 V HA 0.320 4.439 4.120 -0.001 0.000 0.288 23 V C -0.953 175.212 176.094 0.118 0.000 1.016 23 V CA -0.801 61.629 62.300 0.217 0.000 0.840 23 V CB 0.818 32.820 31.823 0.297 0.000 0.994 23 V HN 0.591 nan 8.190 nan 0.000 0.431 24 Y N 3.340 123.746 120.300 0.177 0.000 2.320 24 Y HA 0.550 5.100 4.550 -0.001 0.000 0.324 24 Y C 0.444 176.417 175.900 0.121 0.000 1.190 24 Y CA -0.770 57.426 58.100 0.161 0.000 1.215 24 Y CB 1.807 40.337 38.460 0.117 0.000 1.221 24 Y HN 0.513 nan 8.280 nan 0.000 0.486 25 V N 1.221 121.278 119.914 0.238 0.000 2.350 25 V HA 0.856 4.975 4.120 -0.001 0.000 0.276 25 V C 0.590 176.767 176.094 0.137 0.000 1.028 25 V CA -0.425 61.968 62.300 0.154 0.000 0.860 25 V CB 0.283 32.169 31.823 0.105 0.000 0.990 25 V HN 1.121 nan 8.190 nan 0.000 0.453 26 G N 4.488 113.352 108.800 0.107 0.000 2.596 26 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.295 26 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.295 26 G C 0.397 175.346 174.900 0.081 0.000 1.240 26 G CA 0.863 46.010 45.100 0.078 0.000 0.985 26 G HN 1.161 nan 8.290 nan 0.000 0.555 27 D N 0.691 121.127 120.400 0.061 0.000 2.325 27 D HA 0.344 4.984 4.640 -0.001 0.000 0.225 27 D C 1.636 177.973 176.300 0.062 0.000 1.096 27 D CA 1.095 55.121 54.000 0.044 0.000 0.844 27 D CB -0.363 40.452 40.800 0.025 0.000 0.925 27 D HN 0.744 nan 8.370 nan 0.000 0.513 28 S N -1.102 114.662 115.700 0.107 0.000 2.655 28 S HA 0.179 4.648 4.470 -0.001 0.000 0.265 28 S C 0.712 175.442 174.600 0.216 0.000 1.240 28 S CA -0.639 57.638 58.200 0.128 0.000 0.986 28 S CB 1.178 64.448 63.200 0.117 0.000 0.985 28 S HN -0.034 nan 8.310 nan 0.000 0.562 29 D N 0.008 120.534 120.400 0.211 0.000 2.328 29 D HA 0.242 4.882 4.640 -0.001 0.000 0.221 29 D C -0.033 176.492 176.300 0.375 0.000 1.072 29 D CA 0.149 54.341 54.000 0.321 0.000 0.850 29 D CB -0.055 40.866 40.800 0.202 0.000 0.922 29 D HN 0.375 nan 8.370 nan 0.000 0.516 30 I N 1.899 122.614 120.570 0.242 0.000 2.395 30 I HA 0.134 4.303 4.170 -0.001 0.000 0.289 30 I C 0.086 176.213 176.117 0.017 0.000 1.023 30 I CA -0.654 60.683 61.300 0.062 0.000 1.350 30 I CB -0.134 37.875 38.000 0.015 0.000 1.409 30 I HN -0.043 nan 8.210 nan 0.000 0.507 31 Y N 2.772 122.919 120.300 -0.255 0.000 2.609 31 Y HA 0.793 5.342 4.550 -0.002 0.000 0.342 31 Y C -0.209 175.553 175.900 -0.230 0.000 1.058 31 Y CA -1.269 56.572 58.100 -0.432 0.000 1.055 31 Y CB 1.098 38.926 38.460 -1.054 0.000 1.292 31 Y HN 0.547 nan 8.280 nan 0.000 0.476 32 T N -0.541 114.014 114.554 0.002 0.000 2.912 32 T HA 0.761 5.110 4.350 -0.001 0.000 0.288 32 T C -1.124 173.521 174.700 -0.092 0.000 1.030 32 T CA -0.838 61.226 62.100 -0.060 0.000 1.020 32 T CB 1.649 70.550 68.868 0.056 0.000 1.056 32 T HN 0.664 nan 8.240 nan 0.000 0.480 33 V N 3.394 123.080 119.914 -0.380 0.000 2.483 33 V HA 0.548 4.667 4.120 -0.001 0.000 0.295 33 V C -0.338 175.278 176.094 -0.797 0.000 1.035 33 V CA -0.616 61.463 62.300 -0.369 0.000 0.896 33 V CB 1.044 32.741 31.823 -0.209 0.000 0.986 33 V HN 0.962 nan 8.190 nan 0.000 0.447 34 H N 2.531 121.462 119.070 -0.232 0.000 2.990 34 H HA 0.562 5.118 4.556 -0.001 0.000 0.343 34 H C -1.363 173.701 175.328 -0.440 0.000 1.270 34 H CA -0.741 55.149 56.048 -0.262 0.000 1.118 34 H CB 2.382 32.003 29.762 -0.235 0.000 1.861 34 H HN 0.630 nan 8.280 nan 0.000 0.544 35 H N 0.831 119.954 119.070 0.089 0.000 2.547 35 H HA 0.378 4.933 4.556 -0.002 0.000 0.342 35 H C -0.466 174.902 175.328 0.066 0.000 1.048 35 H CA -0.392 55.703 56.048 0.079 0.000 1.204 35 H CB 2.597 32.407 29.762 0.082 0.000 1.493 35 H HN 0.400 nan 8.280 nan 0.000 0.511 36 I N 2.788 123.469 120.570 0.187 0.000 2.603 36 I HA 0.199 4.369 4.170 -0.001 0.000 0.300 36 I C -0.325 175.956 176.117 0.273 0.000 1.017 36 I CA -1.032 60.370 61.300 0.170 0.000 1.098 36 I CB 1.671 39.773 38.000 0.170 0.000 1.279 36 I HN 0.219 nan 8.210 nan 0.000 0.437 37 V N 7.947 127.996 119.914 0.226 0.000 2.446 37 V HA -0.066 4.053 4.120 -0.001 0.000 0.276 37 V C 0.611 176.896 176.094 0.318 0.000 1.030 37 V CA 0.367 62.824 62.300 0.261 0.000 1.033 37 V CB 0.746 32.623 31.823 0.090 0.000 0.993 37 V HN 0.858 nan 8.190 nan 0.000 0.477 38 W N 5.018 126.419 121.300 0.169 0.000 2.525 38 W HA 0.141 4.801 4.660 -0.001 0.000 0.288 38 W C 0.636 177.226 176.519 0.119 0.000 1.200 38 W CA 0.612 58.035 57.345 0.129 0.000 1.349 38 W CB 0.525 30.054 29.460 0.116 0.000 1.102 38 W HN 0.672 nan 8.180 nan 0.000 0.558 39 N N -0.303 118.502 118.700 0.174 0.000 2.277 39 N HA 0.321 5.060 4.740 -0.001 0.000 0.286 39 N C -2.099 173.508 175.510 0.161 0.000 1.140 39 N CA -0.369 52.713 53.050 0.053 0.000 0.799 39 N CB 2.264 40.800 38.487 0.082 0.000 1.596 39 N HN -0.255 nan 8.380 nan 0.000 0.473 40 V N 2.070 122.040 119.914 0.093 0.000 2.443 40 V HA 0.351 4.470 4.120 -0.001 0.000 0.293 40 V C -0.383 175.766 176.094 0.092 0.000 1.021 40 V CA -0.810 61.567 62.300 0.128 0.000 0.848 40 V CB 1.238 33.096 31.823 0.058 0.000 0.998 40 V HN 0.653 nan 8.190 nan 0.000 0.424 41 E N 3.245 123.516 120.200 0.118 0.000 2.376 41 E HA 0.160 4.509 4.350 -0.001 0.000 0.266 41 E C -0.203 176.436 176.600 0.066 0.000 1.009 41 E CA -0.083 56.367 56.400 0.083 0.000 0.902 41 E CB 1.071 30.824 29.700 0.087 0.000 0.972 41 E HN 0.624 nan 8.360 nan 0.000 0.439 42 E N 0.741 120.968 120.200 0.044 0.000 2.384 42 E HA 0.129 4.478 4.350 -0.001 0.000 0.266 42 E C 0.925 177.548 176.600 0.039 0.000 1.012 42 E CA 0.773 57.194 56.400 0.035 0.000 0.901 42 E CB 0.621 30.334 29.700 0.022 0.000 0.967 42 E HN 0.791 nan 8.360 nan 0.000 0.435 43 G N 2.464 111.287 108.800 0.038 0.000 2.176 43 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.253 43 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.253 43 G C 0.372 175.303 174.900 0.052 0.000 0.979 43 G CA 0.384 45.508 45.100 0.039 0.000 0.641 43 G HN 0.685 nan 8.290 nan 0.000 0.530 44 S N 0.266 116.007 115.700 0.068 0.000 2.632 44 S HA 0.643 5.113 4.470 -0.001 0.000 0.267 44 S C -0.704 173.959 174.600 0.105 0.000 1.276 44 S CA -0.483 57.773 58.200 0.094 0.000 0.998 44 S CB 2.199 65.474 63.200 0.124 0.000 0.953 44 S HN -0.031 nan 8.310 nan 0.000 0.547 45 P HA -0.086 nan 4.420 nan 0.000 0.216 45 P C 1.552 178.934 177.300 0.136 0.000 1.153 45 P CA 2.058 65.249 63.100 0.152 0.000 0.858 45 P CB -0.267 31.563 31.700 0.217 0.000 0.789 46 A N -1.204 121.717 122.820 0.169 0.000 1.933 46 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 46 A C 2.485 180.087 177.584 0.030 0.000 1.175 46 A CA 1.784 53.875 52.037 0.090 0.000 0.628 46 A CB -1.817 17.286 19.000 0.171 0.000 0.814 46 A HN 0.317 nan 8.150 nan 0.000 0.444 47 C N -0.620 118.716 119.300 0.059 0.000 2.453 47 C HA -0.124 4.335 4.460 -0.001 0.000 0.277 47 C C 2.732 177.737 174.990 0.025 0.000 1.262 47 C CA 1.609 60.647 59.018 0.034 0.000 1.718 47 C CB -1.394 26.372 27.740 0.044 0.000 2.031 47 C HN 0.677 nan 8.230 nan 0.000 0.480 48 Q N 0.138 119.963 119.800 0.041 0.000 2.124 48 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 48 Q C 2.390 178.408 176.000 0.030 0.000 0.977 48 Q CA 1.776 57.601 55.803 0.037 0.000 0.850 48 Q CB -0.313 28.456 28.738 0.052 0.000 0.901 48 Q HN 0.817 nan 8.270 nan 0.000 0.429 49 A N -0.246 122.591 122.820 0.030 0.000 2.119 49 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 49 A C 1.543 179.118 177.584 -0.015 0.000 1.153 49 A CA 1.138 53.184 52.037 0.015 0.000 0.692 49 A CB -0.277 18.723 19.000 0.000 0.000 0.799 49 A HN 0.509 nan 8.150 nan 0.000 0.458 50 G N -2.051 106.736 108.800 -0.021 0.000 2.141 50 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.231 50 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.231 50 G C 0.033 174.899 174.900 -0.057 0.000 0.984 50 G CA 0.115 45.197 45.100 -0.030 0.000 0.660 50 G HN 0.760 nan 8.290 nan 0.000 0.525 51 L N 1.003 122.171 121.223 -0.092 0.000 2.453 51 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 51 L C 0.421 177.229 176.870 -0.104 0.000 1.182 51 L CA 0.480 55.231 54.840 -0.148 0.000 0.858 51 L CB 0.467 42.351 42.059 -0.291 0.000 1.120 51 L HN 0.179 nan 8.230 nan 0.000 0.474 52 K N 4.349 124.697 120.400 -0.087 0.000 2.422 52 K HA 0.624 4.944 4.320 -0.001 0.000 0.251 52 K C -0.781 175.798 176.600 -0.036 0.000 0.933 52 K CA -0.902 55.355 56.287 -0.051 0.000 0.798 52 K CB 1.809 34.289 32.500 -0.033 0.000 1.238 52 K HN 0.750 nan 8.250 nan 0.000 0.428 53 A N 0.786 123.583 122.820 -0.038 0.000 2.565 53 A HA 0.367 4.686 4.320 -0.001 0.000 0.237 53 A C 1.209 178.787 177.584 -0.010 0.000 1.053 53 A CA 1.495 53.506 52.037 -0.044 0.000 0.755 53 A CB -0.623 18.296 19.000 -0.136 0.000 0.980 53 A HN 1.008 nan 8.150 nan 0.000 0.506 54 G N 1.719 110.554 108.800 0.059 0.000 2.234 54 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.235 54 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.235 54 G C 0.003 175.012 174.900 0.181 0.000 0.997 54 G CA 0.245 45.440 45.100 0.159 0.000 0.623 54 G HN 0.837 nan 8.290 nan 0.000 0.514 55 D N 1.193 121.648 120.400 0.091 0.000 2.425 55 D HA 0.374 5.013 4.640 -0.001 0.000 0.247 55 D C 1.063 177.387 176.300 0.041 0.000 1.147 55 D CA 0.251 54.286 54.000 0.059 0.000 0.879 55 D CB 0.778 41.582 40.800 0.006 0.000 1.179 55 D HN 0.342 nan 8.370 nan 0.000 0.456 56 L N 3.160 124.383 121.223 -0.000 0.000 2.326 56 L HA 0.339 4.678 4.340 -0.001 0.000 0.278 56 L C 0.601 177.488 176.870 0.029 0.000 1.092 56 L CA -0.593 54.222 54.840 -0.041 0.000 0.810 56 L CB 0.786 42.752 42.059 -0.155 0.000 1.153 56 L HN 0.166 nan 8.230 nan 0.000 0.439 57 I N 2.198 122.812 120.570 0.073 0.000 2.342 57 I HA 0.108 4.278 4.170 -0.001 0.000 0.291 57 I C 1.164 177.331 176.117 0.083 0.000 1.010 57 I CA -0.001 61.346 61.300 0.078 0.000 1.308 57 I CB 1.713 39.769 38.000 0.093 0.000 1.400 57 I HN 0.745 nan 8.210 nan 0.000 0.488 58 T N 0.648 115.249 114.554 0.078 0.000 3.000 58 T HA 0.227 4.576 4.350 -0.001 0.000 0.248 58 T C 0.329 174.894 174.700 -0.225 0.000 1.034 58 T CA 0.211 62.316 62.100 0.009 0.000 1.060 58 T CB 0.083 69.027 68.868 0.126 0.000 0.983 58 T HN 0.571 nan 8.240 nan 0.000 0.482 59 H N -0.613 118.469 119.070 0.019 0.000 2.996 59 H HA 0.684 5.240 4.556 -0.001 0.000 0.368 59 H C -1.426 173.894 175.328 -0.013 0.000 1.185 59 H CA -0.818 55.232 56.048 0.003 0.000 1.160 59 H CB 1.773 31.534 29.762 -0.002 0.000 1.820 59 H HN 0.143 nan 8.280 nan 0.000 0.547 60 I N 2.106 122.733 120.570 0.097 0.000 2.418 60 I HA 0.188 4.357 4.170 -0.001 0.000 0.287 60 I C -0.267 175.873 176.117 0.037 0.000 1.008 60 I CA -0.751 60.574 61.300 0.041 0.000 1.104 60 I CB 1.362 39.370 38.000 0.012 0.000 1.264 60 I HN 0.670 nan 8.210 nan 0.000 0.438 61 N N 5.006 123.712 118.700 0.009 0.000 2.710 61 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 61 N C 0.952 176.472 175.510 0.018 0.000 1.059 61 N CA 1.404 54.453 53.050 -0.001 0.000 0.720 61 N CB -0.849 37.636 38.487 -0.002 0.000 0.983 61 N HN 1.191 nan 8.380 nan 0.000 0.544 62 G N -1.169 107.653 108.800 0.038 0.000 2.225 62 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.254 62 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.254 62 G C -0.163 174.833 174.900 0.161 0.000 0.988 62 G CA 0.527 45.650 45.100 0.038 0.000 0.625 62 G HN 0.555 nan 8.290 nan 0.000 0.527 63 E N 1.888 122.173 120.200 0.142 0.000 2.229 63 E HA 0.407 4.756 4.350 -0.001 0.000 0.283 63 E C -2.410 174.246 176.600 0.094 0.000 1.030 63 E CA -1.887 54.584 56.400 0.119 0.000 0.836 63 E CB 1.201 30.927 29.700 0.044 0.000 1.068 63 E HN 0.176 nan 8.360 nan 0.000 0.401 64 P HA -0.076 nan 4.420 nan 0.000 0.271 64 P C 0.557 177.763 177.300 -0.156 0.000 1.216 64 P CA -0.050 62.868 63.100 -0.304 0.000 0.776 64 P CB 0.724 32.319 31.700 -0.174 0.000 0.881 65 V N -0.239 119.570 119.914 -0.174 0.000 3.647 65 V HA 0.063 4.182 4.120 -0.001 0.000 0.279 65 V C 0.966 177.052 176.094 -0.013 0.000 1.314 65 V CA 0.230 62.469 62.300 -0.101 0.000 1.125 65 V CB -1.475 30.263 31.823 -0.143 0.000 0.907 65 V HN 0.563 nan 8.190 nan 0.000 0.434 66 H N 1.832 120.855 119.070 -0.078 0.000 3.034 66 H HA 0.271 4.827 4.556 -0.001 0.000 0.324 66 H C 1.472 176.787 175.328 -0.022 0.000 1.015 66 H CA 1.671 57.695 56.048 -0.040 0.000 1.429 66 H CB 0.876 30.599 29.762 -0.065 0.000 1.429 66 H HN 0.600 nan 8.280 nan 0.000 0.585 67 G N 4.265 112.617 108.800 -0.747 0.000 2.205 67 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.261 67 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.261 67 G C 0.359 175.156 174.900 -0.171 0.000 0.980 67 G CA 0.373 45.177 45.100 -0.493 0.000 0.632 67 G HN 0.585 nan 8.290 nan 0.000 0.533 68 L N 1.345 122.523 121.223 -0.075 0.000 2.350 68 L HA 0.605 4.944 4.340 -0.001 0.000 0.275 68 L C 1.429 178.350 176.870 0.084 0.000 1.099 68 L CA -0.893 53.933 54.840 -0.023 0.000 0.808 68 L CB 1.353 43.363 42.059 -0.081 0.000 1.149 68 L HN 0.237 nan 8.230 nan 0.000 0.442 69 V N -1.249 118.697 119.914 0.055 0.000 3.083 69 V HA 0.098 4.217 4.120 -0.001 0.000 0.306 69 V C 1.340 177.536 176.094 0.169 0.000 1.077 69 V CA -0.287 62.088 62.300 0.125 0.000 1.073 69 V CB 0.953 32.815 31.823 0.066 0.000 1.081 69 V HN 0.826 nan 8.190 nan 0.000 0.474 70 H N 1.551 120.716 119.070 0.159 0.000 2.289 70 H HA -0.201 4.354 4.556 -0.002 0.000 0.294 70 H C 2.174 177.516 175.328 0.023 0.000 1.095 70 H CA 3.056 59.180 56.048 0.127 0.000 1.256 70 H CB -0.443 29.369 29.762 0.084 0.000 1.359 70 H HN 0.966 nan 8.280 nan 0.000 0.487 71 T N -0.621 113.892 114.554 -0.068 0.000 2.833 71 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 71 T C 1.728 176.343 174.700 -0.141 0.000 1.054 71 T CA 1.634 63.650 62.100 -0.140 0.000 1.135 71 T CB -0.182 68.672 68.868 -0.022 0.000 0.869 71 T HN 0.571 nan 8.240 nan 0.000 0.466 72 E N -0.000 120.139 120.200 -0.101 0.000 2.072 72 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 72 E C 2.326 178.842 176.600 -0.141 0.000 0.985 72 E CA 1.102 57.444 56.400 -0.097 0.000 0.801 72 E CB -0.062 29.597 29.700 -0.068 0.000 0.750 72 E HN 0.344 nan 8.360 nan 0.000 0.452 73 V N 1.818 121.603 119.914 -0.214 0.000 2.358 73 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 73 V C 2.281 178.259 176.094 -0.194 0.000 1.047 73 V CA 1.137 63.287 62.300 -0.251 0.000 1.035 73 V CB -0.372 31.191 31.823 -0.433 0.000 0.658 73 V HN 0.286 nan 8.190 nan 0.000 0.452 74 I N 0.323 120.735 120.570 -0.264 0.000 2.208 74 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 74 I C 2.620 178.662 176.117 -0.125 0.000 1.097 74 I CA 1.942 63.110 61.300 -0.220 0.000 1.363 74 I CB -1.039 36.778 38.000 -0.306 0.000 1.051 74 I HN 0.415 nan 8.210 nan 0.000 0.413 75 E N 1.171 121.303 120.200 -0.115 0.000 2.110 75 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 75 E C 2.307 178.881 176.600 -0.044 0.000 0.988 75 E CA 1.093 57.452 56.400 -0.069 0.000 0.804 75 E CB -0.282 29.381 29.700 -0.062 0.000 0.745 75 E HN 0.447 nan 8.360 nan 0.000 0.458 76 L N -0.251 120.942 121.223 -0.050 0.000 2.046 76 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 76 L C 2.451 179.328 176.870 0.012 0.000 1.077 76 L CA 1.038 55.864 54.840 -0.023 0.000 0.747 76 L CB -0.458 41.578 42.059 -0.037 0.000 0.896 76 L HN 0.220 nan 8.230 nan 0.000 0.432 77 L N -0.734 120.500 121.223 0.017 0.000 2.141 77 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 77 L C 2.451 179.403 176.870 0.136 0.000 1.094 77 L CA 0.904 55.804 54.840 0.100 0.000 0.763 77 L CB -0.317 41.787 42.059 0.076 0.000 0.908 77 L HN 0.255 nan 8.230 nan 0.000 0.437 78 L N 0.185 121.429 121.223 0.035 0.000 2.109 78 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 78 L C 2.495 179.376 176.870 0.017 0.000 1.086 78 L CA 1.272 56.115 54.840 0.004 0.000 0.760 78 L CB -0.406 41.633 42.059 -0.033 0.000 0.910 78 L HN 0.338 nan 8.230 nan 0.000 0.437 79 K N -1.086 119.327 120.400 0.021 0.000 2.486 79 K HA -0.029 4.290 4.320 -0.001 0.000 0.194 79 K C 1.968 178.595 176.600 0.046 0.000 1.033 79 K CA 0.905 57.205 56.287 0.021 0.000 1.004 79 K CB 0.075 32.580 32.500 0.009 0.000 0.798 79 K HN -0.048 nan 8.250 nan 0.000 0.495 80 S N -0.214 115.539 115.700 0.088 0.000 2.383 80 S HA 0.062 4.531 4.470 -0.001 0.000 0.227 80 S C 1.346 176.028 174.600 0.137 0.000 1.026 80 S CA 1.255 59.527 58.200 0.121 0.000 0.981 80 S CB -0.671 62.634 63.200 0.175 0.000 0.818 80 S HN 0.806 nan 8.310 nan 0.000 0.472 81 G N 1.082 109.958 108.800 0.127 0.000 3.127 81 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.280 81 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.280 81 G C 0.673 175.627 174.900 0.090 0.000 1.491 81 G CA 0.459 45.600 45.100 0.069 0.000 1.029 81 G HN 0.457 nan 8.290 nan 0.000 0.582 82 N N 0.855 119.632 118.700 0.128 0.000 2.499 82 N HA 0.177 4.917 4.740 -0.001 0.000 0.182 82 N C 0.767 176.426 175.510 0.248 0.000 1.034 82 N CA 1.221 54.360 53.050 0.149 0.000 0.882 82 N CB 0.311 38.857 38.487 0.098 0.000 1.125 82 N HN 0.631 nan 8.380 nan 0.000 0.436 83 K N 0.849 121.347 120.400 0.162 0.000 2.270 83 K HA 0.522 4.841 4.320 -0.001 0.000 0.255 83 K C -1.540 175.047 176.600 -0.022 0.000 0.936 83 K CA -0.428 55.881 56.287 0.037 0.000 0.809 83 K CB 2.097 34.569 32.500 -0.046 0.000 1.131 83 K HN -0.228 nan 8.250 nan 0.000 0.427 84 V N 2.060 121.858 119.914 -0.193 0.000 2.925 84 V HA 0.474 4.593 4.120 -0.001 0.000 0.311 84 V C -1.445 174.506 176.094 -0.238 0.000 1.104 84 V CA -0.472 61.683 62.300 -0.243 0.000 0.954 84 V CB 2.301 33.842 31.823 -0.471 0.000 1.022 84 V HN 0.857 nan 8.190 nan 0.000 0.427 85 S N 5.998 121.606 115.700 -0.153 0.000 2.449 85 S HA 0.730 5.200 4.470 -0.001 0.000 0.310 85 S C -0.882 173.662 174.600 -0.094 0.000 1.096 85 S CA -0.581 57.545 58.200 -0.124 0.000 1.095 85 S CB 0.625 63.775 63.200 -0.085 0.000 1.007 85 S HN 0.558 nan 8.310 nan 0.000 0.474 86 I N 4.279 124.789 120.570 -0.101 0.000 2.418 86 I HA 0.270 4.439 4.170 -0.001 0.000 0.287 86 I C -0.167 175.927 176.117 -0.039 0.000 1.008 86 I CA -0.575 60.685 61.300 -0.067 0.000 1.104 86 I CB 2.173 40.099 38.000 -0.123 0.000 1.264 86 I HN 0.453 nan 8.210 nan 0.000 0.438 87 T N 4.184 118.752 114.554 0.023 0.000 2.771 87 T HA 0.441 4.790 4.350 -0.001 0.000 0.291 87 T C 0.260 174.997 174.700 0.061 0.000 0.954 87 T CA -0.453 61.672 62.100 0.042 0.000 1.045 87 T CB 1.064 69.981 68.868 0.082 0.000 0.917 87 T HN 0.746 nan 8.240 nan 0.000 0.484 88 T N -0.267 114.305 114.554 0.030 0.000 2.916 88 T HA 0.788 5.138 4.350 -0.001 0.000 0.292 88 T C -0.462 174.260 174.700 0.037 0.000 1.064 88 T CA -0.840 61.277 62.100 0.029 0.000 1.011 88 T CB 2.223 71.088 68.868 -0.005 0.000 1.152 88 T HN 0.479 nan 8.240 nan 0.000 0.510 89 T N 1.295 115.872 114.554 0.039 0.000 2.903 89 T HA 0.661 5.010 4.350 -0.001 0.000 0.299 89 T C -2.937 171.793 174.700 0.050 0.000 1.093 89 T CA -1.581 60.545 62.100 0.043 0.000 1.002 89 T CB 1.367 70.266 68.868 0.051 0.000 1.127 89 T HN 0.545 nan 8.240 nan 0.000 0.488 90 P HA 0.208 nan 4.420 nan 0.000 0.268 90 P C -1.075 176.319 177.300 0.156 0.000 1.205 90 P CA -0.315 62.837 63.100 0.087 0.000 0.771 90 P CB 0.123 31.860 31.700 0.061 0.000 0.858 91 F N 5.067 125.004 119.950 -0.022 0.000 2.467 91 F HA 0.282 4.807 4.527 -0.003 0.000 0.349 91 F C 0.327 176.110 175.800 -0.029 0.000 1.182 91 F CA -0.900 57.077 58.000 -0.039 0.000 1.279 91 F CB -0.850 38.135 39.000 -0.026 0.000 1.626 91 F HN 0.411 nan 8.300 nan 0.000 0.596 92 E N 1.489 121.786 120.200 0.161 0.000 2.417 92 E HA 0.166 4.515 4.350 -0.001 0.000 0.280 92 E C -1.645 174.985 176.600 0.049 0.000 1.112 92 E CA -1.175 55.234 56.400 0.016 0.000 0.863 92 E CB 0.545 30.235 29.700 -0.016 0.000 1.346 92 E HN 0.173 nan 8.360 nan 0.000 0.443 93 N N 0.280 118.993 118.700 0.021 0.000 2.447 93 N HA 0.045 4.784 4.740 -0.001 0.000 0.263 93 N C 0.363 175.890 175.510 0.028 0.000 1.226 93 N CA 1.027 54.095 53.050 0.030 0.000 0.906 93 N CB 0.956 39.454 38.487 0.018 0.000 1.060 93 N HN 0.624 nan 8.380 nan 0.000 0.468 94 T N -0.699 113.875 114.554 0.034 0.000 3.040 94 T HA 0.259 4.609 4.350 -0.001 0.000 0.266 94 T C 0.115 174.829 174.700 0.023 0.000 1.005 94 T CA -0.269 61.848 62.100 0.028 0.000 0.906 94 T CB -0.149 68.739 68.868 0.034 0.000 1.082 94 T HN 0.479 nan 8.240 nan 0.000 0.531 95 E N 1.464 121.678 120.200 0.023 0.000 2.250 95 E HA 0.504 4.853 4.350 -0.001 0.000 0.269 95 E C -0.732 175.877 176.600 0.015 0.000 1.018 95 E CA -0.693 55.719 56.400 0.020 0.000 0.873 95 E CB 1.611 31.324 29.700 0.022 0.000 1.134 95 E HN 0.148 nan 8.360 nan 0.000 0.403 96 T N 0.601 115.162 114.554 0.013 0.000 2.779 96 T HA 0.312 4.661 4.350 -0.001 0.000 0.280 96 T C -0.381 174.325 174.700 0.010 0.000 0.987 96 T CA -0.744 61.361 62.100 0.010 0.000 0.966 96 T CB 0.648 69.521 68.868 0.008 0.000 0.933 96 T HN 0.474 nan 8.240 nan 0.000 0.442 97 S N 3.597 119.302 115.700 0.009 0.000 2.632 97 S HA 0.779 5.248 4.470 -0.001 0.000 0.271 97 S C 0.423 175.027 174.600 0.007 0.000 1.260 97 S CA -0.539 57.666 58.200 0.009 0.000 1.010 97 S CB 1.098 64.303 63.200 0.009 0.000 0.965 97 S HN 1.012 nan 8.310 nan 0.000 0.534 98 V N 0.000 119.918 119.914 0.006 0.000 2.409 98 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 98 V CA 0.000 62.303 62.300 0.005 0.000 1.235 98 V CB 0.000 31.826 31.823 0.005 0.000 1.184 98 V HN 0.000 nan 8.190 nan 0.000 0.556