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 2wto_1_B DATA FIRST_RESID 14 DATA SEQUENCE TATAQAMAKR HATLYGDPAG QSQASRIIDV KPGMRYVNVD SGETVAFRAG DATA SEQUENCE EKIVAWTFAQ MVRDTSVDLG LLMPDLPGSA GVRVYIDRSD L 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.702 174.700 0.003 0.000 1.109 14 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 14 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 15 A N 1.833 124.656 122.820 0.005 0.000 1.972 15 A HA -0.072 4.248 4.320 0.000 0.000 0.219 15 A C 2.378 179.969 177.584 0.012 0.000 1.169 15 A CA 2.709 54.751 52.037 0.008 0.000 0.635 15 A CB -1.280 17.725 19.000 0.008 0.000 0.810 15 A HN 0.729 nan 8.150 nan 0.000 0.446 16 T N -2.540 112.021 114.554 0.012 0.000 2.904 16 T HA 0.162 4.512 4.350 0.000 0.000 0.267 16 T C 1.911 176.622 174.700 0.019 0.000 1.059 16 T CA 1.399 63.509 62.100 0.016 0.000 1.137 16 T CB -0.458 68.418 68.868 0.015 0.000 0.879 16 T HN 0.517 nan 8.240 nan 0.000 0.467 17 A N 1.582 124.408 122.820 0.010 0.000 1.969 17 A HA -0.044 4.276 4.320 0.000 0.000 0.218 17 A C 2.444 180.033 177.584 0.008 0.000 1.169 17 A CA 1.310 53.349 52.037 0.004 0.000 0.635 17 A CB -0.706 18.290 19.000 -0.008 0.000 0.810 17 A HN 0.630 nan 8.150 nan 0.000 0.445 18 Q N -0.669 119.138 119.800 0.011 0.000 2.167 18 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 18 Q C 2.367 178.388 176.000 0.034 0.000 0.970 18 Q CA 1.150 56.962 55.803 0.016 0.000 0.855 18 Q CB -0.324 28.422 28.738 0.013 0.000 0.911 18 Q HN 0.687 nan 8.270 nan 0.000 0.438 19 A N 0.718 123.560 122.820 0.037 0.000 1.898 19 A HA -0.156 4.164 4.320 0.000 0.000 0.216 19 A C 2.043 179.672 177.584 0.074 0.000 1.181 19 A CA 1.121 53.187 52.037 0.048 0.000 0.620 19 A CB -0.410 18.613 19.000 0.038 0.000 0.819 19 A HN 0.264 nan 8.150 nan 0.000 0.442 20 M N -0.475 119.172 119.600 0.079 0.000 2.117 20 M HA -0.175 4.305 4.480 0.000 0.000 0.262 20 M C 2.536 178.957 176.300 0.201 0.000 1.065 20 M CA 1.563 56.949 55.300 0.142 0.000 1.114 20 M CB -0.413 32.245 32.600 0.096 0.000 1.361 20 M HN 0.487 nan 8.290 nan 0.000 0.408 21 A N 0.036 122.911 122.820 0.091 0.000 1.898 21 A HA -0.178 4.142 4.320 0.000 0.000 0.216 21 A C 2.109 179.775 177.584 0.137 0.000 1.181 21 A CA 1.749 53.830 52.037 0.074 0.000 0.620 21 A CB -0.532 18.471 19.000 0.006 0.000 0.819 21 A HN 0.394 nan 8.150 nan 0.000 0.442 22 K N -0.781 119.689 120.400 0.117 0.000 2.097 22 K HA -0.130 4.190 4.320 0.000 0.000 0.206 22 K C 2.366 179.057 176.600 0.152 0.000 1.049 22 K CA 1.438 57.804 56.287 0.132 0.000 0.933 22 K CB -0.135 32.424 32.500 0.097 0.000 0.717 22 K HN 0.474 nan 8.250 nan 0.000 0.442 23 R N -0.167 120.414 120.500 0.136 0.000 2.073 23 R HA -0.140 4.200 4.340 0.000 0.000 0.234 23 R C 2.086 178.437 176.300 0.084 0.000 1.134 23 R CA 1.515 57.667 56.100 0.087 0.000 0.952 23 R CB -0.162 30.168 30.300 0.050 0.000 0.850 23 R HN 0.396 nan 8.270 nan 0.000 0.433 24 H N -0.448 118.671 119.070 0.082 0.000 2.353 24 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 24 H C 1.921 177.372 175.328 0.204 0.000 1.090 24 H CA 1.458 57.573 56.048 0.112 0.000 1.327 24 H CB -0.007 29.822 29.762 0.111 0.000 1.383 24 H HN 0.408 nan 8.280 nan 0.000 0.508 25 A N 0.519 123.546 122.820 0.345 0.000 2.019 25 A HA -0.142 4.178 4.320 0.000 0.000 0.219 25 A C 2.485 180.372 177.584 0.504 0.000 1.164 25 A CA 1.754 54.037 52.037 0.410 0.000 0.644 25 A CB -0.736 18.421 19.000 0.261 0.000 0.805 25 A HN 0.334 nan 8.150 nan 0.000 0.449 26 T N 0.096 114.825 114.554 0.292 0.000 2.881 26 T HA -0.123 4.227 4.350 0.000 0.000 0.270 26 T C 1.685 176.426 174.700 0.068 0.000 1.068 26 T CA 1.307 63.509 62.100 0.171 0.000 1.131 26 T CB -0.328 68.576 68.868 0.060 0.000 0.871 26 T HN 0.348 nan 8.240 nan 0.000 0.479 27 L N 0.490 121.675 121.223 -0.064 0.000 2.187 27 L HA -0.086 4.254 4.340 0.000 0.000 0.213 27 L C 1.277 177.943 176.870 -0.339 0.000 1.100 27 L CA 1.719 56.363 54.840 -0.328 0.000 0.765 27 L CB -0.535 41.132 42.059 -0.653 0.000 0.904 27 L HN 0.355 nan 8.230 nan 0.000 0.437 28 Y N -1.031 119.427 120.300 0.263 0.000 2.458 28 Y HA 0.559 5.109 4.550 -0.000 0.000 0.256 28 Y C 1.329 177.551 175.900 0.537 0.000 1.159 28 Y CA 0.085 58.411 58.100 0.378 0.000 1.261 28 Y CB 0.078 38.738 38.460 0.333 0.000 1.119 28 Y HN 0.179 nan 8.280 nan 0.000 0.524 29 G N -0.644 108.409 108.800 0.422 0.000 2.278 29 G HA2 0.025 3.985 3.960 0.000 0.000 0.265 29 G HA3 0.025 3.985 3.960 0.000 0.000 0.265 29 G C -2.055 172.486 174.900 -0.599 0.000 1.329 29 G CA -0.915 44.155 45.100 -0.050 0.000 1.017 29 G HN -0.059 nan 8.290 nan 0.000 0.472 30 D N 0.570 120.206 120.400 -1.273 0.000 2.732 30 D HA 0.532 5.172 4.640 0.000 0.000 0.229 30 D C -2.803 172.647 176.300 -1.416 0.000 1.152 30 D CA -0.985 52.330 54.000 -1.142 0.000 0.854 30 D CB 2.478 42.961 40.800 -0.530 0.000 1.590 30 D HN 0.148 nan 8.370 nan 0.000 0.468 31 P HA 0.206 nan 4.420 nan 0.000 0.266 31 P C -1.128 176.016 177.300 -0.260 0.000 1.193 31 P CA 0.091 62.988 63.100 -0.337 0.000 0.770 31 P CB 0.610 32.260 31.700 -0.083 0.000 0.836 32 A N 2.314 125.065 122.820 -0.116 0.000 2.515 32 A HA 0.720 5.040 4.320 0.000 0.000 0.296 32 A C 0.087 177.665 177.584 -0.010 0.000 1.094 32 A CA -0.474 51.516 52.037 -0.079 0.000 0.718 32 A CB 1.130 20.083 19.000 -0.079 0.000 1.307 32 A HN 0.548 nan 8.150 nan 0.000 0.408 33 G N -0.217 108.576 108.800 -0.012 0.000 2.398 33 G HA2 0.376 4.336 3.960 0.000 0.000 0.246 33 G HA3 0.376 4.336 3.960 0.000 0.000 0.246 33 G C 0.653 175.566 174.900 0.021 0.000 1.289 33 G CA 0.386 45.490 45.100 0.007 0.000 0.869 33 G HN 0.985 nan 8.290 nan 0.000 0.543 34 Q N 1.454 121.273 119.800 0.032 0.000 2.291 34 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 34 Q C 2.234 178.248 176.000 0.022 0.000 0.976 34 Q CA 1.717 57.542 55.803 0.036 0.000 0.875 34 Q CB -0.235 28.527 28.738 0.041 0.000 0.927 34 Q HN 0.581 nan 8.270 nan 0.000 0.450 35 S N -0.095 115.614 115.700 0.015 0.000 2.442 35 S HA -0.168 4.302 4.470 0.000 0.000 0.236 35 S C 1.694 176.299 174.600 0.008 0.000 1.007 35 S CA 1.052 59.258 58.200 0.010 0.000 0.965 35 S CB -0.075 63.128 63.200 0.006 0.000 0.773 35 S HN 0.296 nan 8.310 nan 0.000 0.504 36 Q N 1.218 121.024 119.800 0.010 0.000 2.425 36 Q HA 0.514 4.854 4.340 0.000 0.000 0.204 36 Q C 0.667 176.677 176.000 0.016 0.000 0.933 36 Q CA 0.463 56.271 55.803 0.008 0.000 0.939 36 Q CB -0.048 28.691 28.738 0.000 0.000 1.044 36 Q HN 0.731 nan 8.270 nan 0.000 0.513 37 A N 0.117 122.948 122.820 0.020 0.000 2.425 37 A HA 0.305 4.625 4.320 0.000 0.000 0.249 37 A C 1.010 178.602 177.584 0.013 0.000 1.084 37 A CA 0.303 52.353 52.037 0.023 0.000 0.781 37 A CB 0.384 19.393 19.000 0.014 0.000 1.019 37 A HN 0.336 nan 8.150 nan 0.000 0.490 38 S N 1.037 116.746 115.700 0.016 0.000 2.524 38 S HA 0.197 4.667 4.470 0.000 0.000 0.216 38 S C 0.591 175.187 174.600 -0.007 0.000 0.987 38 S CA 0.260 58.465 58.200 0.009 0.000 0.909 38 S CB -0.225 62.987 63.200 0.020 0.000 0.781 38 S HN 0.950 nan 8.310 nan 0.000 0.521 39 R N -0.353 120.132 120.500 -0.025 0.000 2.692 39 R HA 0.669 5.009 4.340 0.000 0.000 0.269 39 R C -1.851 174.398 176.300 -0.086 0.000 1.030 39 R CA -0.998 55.072 56.100 -0.049 0.000 0.882 39 R CB 0.726 30.993 30.300 -0.055 0.000 1.250 39 R HN 0.138 nan 8.270 nan 0.000 0.465 40 I N 2.480 123.000 120.570 -0.083 0.000 2.378 40 I HA 0.404 4.574 4.170 0.000 0.000 0.291 40 I C -0.287 175.757 176.117 -0.122 0.000 0.992 40 I CA -0.971 60.266 61.300 -0.105 0.000 1.154 40 I CB 1.742 39.712 38.000 -0.049 0.000 1.315 40 I HN 0.417 nan 8.210 nan 0.000 0.448 41 I N 5.043 125.493 120.570 -0.200 0.000 2.354 41 I HA 0.227 4.397 4.170 0.000 0.000 0.292 41 I C -0.263 175.839 176.117 -0.025 0.000 0.989 41 I CA -0.591 60.629 61.300 -0.134 0.000 1.188 41 I CB 1.226 39.094 38.000 -0.220 0.000 1.342 41 I HN 0.463 nan 8.210 nan 0.000 0.457 42 D N 6.200 126.603 120.400 0.005 0.000 2.312 42 D HA 0.148 4.788 4.640 0.000 0.000 0.252 42 D C -0.156 176.183 176.300 0.065 0.000 1.150 42 D CA -0.052 53.970 54.000 0.037 0.000 0.870 42 D CB 2.156 42.967 40.800 0.018 0.000 1.153 42 D HN 0.273 nan 8.370 nan 0.000 0.457 43 V N 1.027 120.997 119.914 0.095 0.000 2.389 43 V HA 0.327 4.447 4.120 0.000 0.000 0.264 43 V C 0.088 176.209 176.094 0.045 0.000 1.049 43 V CA -0.537 61.817 62.300 0.091 0.000 0.932 43 V CB 0.392 32.277 31.823 0.104 0.000 1.011 43 V HN 0.423 nan 8.190 nan 0.000 0.475 44 K N 4.642 125.059 120.400 0.030 0.000 2.208 44 K HA 0.794 5.114 4.320 0.000 0.000 0.247 44 K C -2.988 173.617 176.600 0.008 0.000 0.953 44 K CA -2.170 54.125 56.287 0.014 0.000 0.837 44 K CB 1.661 34.165 32.500 0.006 0.000 1.131 44 K HN 0.401 nan 8.250 nan 0.000 0.431 45 P HA 0.037 nan 4.420 nan 0.000 0.266 45 P C 0.360 177.660 177.300 0.001 0.000 1.195 45 P CA 0.821 63.922 63.100 0.001 0.000 0.768 45 P CB 0.491 32.192 31.700 0.001 0.000 0.838 46 G N 3.098 111.899 108.800 0.002 0.000 2.203 46 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 46 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 46 G C 0.704 175.605 174.900 0.000 0.000 1.012 46 G CA 0.687 45.789 45.100 0.004 0.000 0.749 46 G HN 0.677 nan 8.290 nan 0.000 0.512 47 M N -2.136 117.462 119.600 -0.004 0.000 2.492 47 M HA 0.283 4.763 4.480 0.000 0.000 0.262 47 M C 1.814 178.089 176.300 -0.041 0.000 1.090 47 M CA 1.858 57.141 55.300 -0.028 0.000 1.110 47 M CB -0.161 32.425 32.600 -0.023 0.000 1.407 47 M HN 0.324 nan 8.290 nan 0.000 0.470 48 R N -0.394 120.120 120.500 0.024 0.000 1.193 48 R HA -0.267 4.073 4.340 0.000 0.000 0.018 48 R C -0.332 176.107 176.300 0.232 0.000 0.960 48 R CA 2.370 58.542 56.100 0.120 0.000 1.987 48 R CB -1.867 28.538 30.300 0.175 0.000 0.132 48 R HN 0.775 nan 8.270 nan 0.000 0.732 49 Y N -1.365 118.981 120.300 0.077 0.000 2.689 49 Y HA 0.674 5.224 4.550 0.000 0.000 0.333 49 Y C -0.751 175.220 175.900 0.117 0.000 1.208 49 Y CA -0.877 57.290 58.100 0.112 0.000 1.055 49 Y CB 1.300 39.921 38.460 0.268 0.000 1.304 49 Y HN 0.072 nan 8.280 nan 0.000 0.455 50 V N -0.349 119.741 119.914 0.293 0.000 3.102 50 V HA 0.724 4.844 4.120 0.000 0.000 0.312 50 V C -1.452 174.838 176.094 0.327 0.000 1.135 50 V CA -1.011 61.411 62.300 0.203 0.000 1.022 50 V CB 2.122 34.058 31.823 0.189 0.000 1.056 50 V HN 0.837 nan 8.190 nan 0.000 0.436 51 N N 1.389 120.215 118.700 0.211 0.000 2.392 51 N HA 0.778 5.518 4.740 0.000 0.000 0.283 51 N C -0.575 174.956 175.510 0.036 0.000 1.003 51 N CA -0.234 52.914 53.050 0.164 0.000 0.892 51 N CB 1.851 40.422 38.487 0.141 0.000 1.193 51 N HN 1.115 nan 8.380 nan 0.000 0.487 52 V N -1.201 118.676 119.914 -0.062 0.000 3.040 52 V HA 0.646 4.766 4.120 0.000 0.000 0.312 52 V C -0.492 175.533 176.094 -0.114 0.000 1.115 52 V CA -0.926 61.279 62.300 -0.159 0.000 0.998 52 V CB 2.353 33.871 31.823 -0.509 0.000 1.042 52 V HN 0.313 nan 8.190 nan 0.000 0.433 53 D N 1.197 121.574 120.400 -0.038 0.000 2.229 53 D HA 0.501 5.141 4.640 0.000 0.000 0.249 53 D C 0.107 176.454 176.300 0.079 0.000 1.027 53 D CA 0.155 54.169 54.000 0.025 0.000 0.923 53 D CB 1.881 42.709 40.800 0.047 0.000 1.174 53 D HN 0.793 nan 8.370 nan 0.000 0.443 54 S N 0.437 116.196 115.700 0.098 0.000 2.546 54 S HA 0.370 4.840 4.470 0.000 0.000 0.290 54 S C 1.324 176.016 174.600 0.153 0.000 1.290 54 S CA 0.812 59.102 58.200 0.149 0.000 1.069 54 S CB 0.484 63.750 63.200 0.110 0.000 0.846 54 S HN 0.704 nan 8.310 nan 0.000 0.495 55 G N 2.588 111.510 108.800 0.203 0.000 2.199 55 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 55 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 55 G C -0.005 174.997 174.900 0.170 0.000 0.982 55 G CA 0.334 45.526 45.100 0.153 0.000 0.632 55 G HN 0.704 nan 8.290 nan 0.000 0.529 56 E N 1.111 121.451 120.200 0.233 0.000 2.373 56 E HA 0.434 4.784 4.350 0.000 0.000 0.267 56 E C -0.306 176.481 176.600 0.312 0.000 1.032 56 E CA 0.260 56.797 56.400 0.228 0.000 0.889 56 E CB 0.332 30.150 29.700 0.197 0.000 0.984 56 E HN 0.142 nan 8.360 nan 0.000 0.425 57 T N 3.579 118.250 114.554 0.195 0.000 2.758 57 T HA 0.388 4.738 4.350 0.000 0.000 0.285 57 T C -0.812 173.987 174.700 0.164 0.000 0.981 57 T CA -0.598 61.606 62.100 0.172 0.000 0.965 57 T CB 1.005 69.918 68.868 0.075 0.000 0.927 57 T HN 0.197 nan 8.240 nan 0.000 0.448 58 V N 2.412 122.464 119.914 0.231 0.000 2.656 58 V HA 0.789 4.909 4.120 0.000 0.000 0.307 58 V C -0.003 176.089 176.094 -0.003 0.000 1.051 58 V CA -1.169 61.166 62.300 0.059 0.000 0.893 58 V CB 1.825 33.665 31.823 0.028 0.000 0.999 58 V HN 1.030 nan 8.190 nan 0.000 0.426 59 A N 4.330 127.070 122.820 -0.133 0.000 2.301 59 A HA 0.889 5.209 4.320 0.000 0.000 0.312 59 A C -1.057 176.384 177.584 -0.238 0.000 1.182 59 A CA -0.227 51.782 52.037 -0.047 0.000 0.826 59 A CB 0.360 19.358 19.000 -0.003 0.000 1.134 59 A HN 0.638 nan 8.150 nan 0.000 0.501 60 F N 1.130 121.128 119.950 0.079 0.000 2.482 60 F HA 0.620 5.147 4.527 0.000 0.000 0.331 60 F C 0.566 176.389 175.800 0.038 0.000 1.115 60 F CA -0.326 57.708 58.000 0.057 0.000 0.955 60 F CB 2.002 41.033 39.000 0.051 0.000 1.136 60 F HN 0.661 nan 8.300 nan 0.000 0.452 61 R N 2.267 122.868 120.500 0.169 0.000 2.599 61 R HA 0.882 5.222 4.340 0.000 0.000 0.295 61 R C -1.681 174.671 176.300 0.086 0.000 0.963 61 R CA -0.740 55.420 56.100 0.100 0.000 0.883 61 R CB 1.677 32.009 30.300 0.053 0.000 1.171 61 R HN 0.771 nan 8.270 nan 0.000 0.450 62 A N 3.433 126.292 122.820 0.065 0.000 2.522 62 A HA 0.589 4.909 4.320 0.000 0.000 0.285 62 A C 0.427 178.031 177.584 0.033 0.000 1.198 62 A CA 0.009 52.073 52.037 0.046 0.000 0.742 62 A CB 0.898 19.922 19.000 0.040 0.000 1.176 62 A HN 1.121 nan 8.150 nan 0.000 0.444 63 G N 2.218 111.034 108.800 0.026 0.000 2.596 63 G HA2 -0.328 3.632 3.960 0.000 0.000 0.304 63 G HA3 -0.328 3.632 3.960 0.000 0.000 0.304 63 G C 0.665 175.578 174.900 0.022 0.000 1.189 63 G CA 0.909 46.021 45.100 0.020 0.000 0.986 63 G HN 0.765 nan 8.290 nan 0.000 0.548 64 E N 0.775 120.987 120.200 0.020 0.000 2.479 64 E HA 0.173 4.523 4.350 0.000 0.000 0.193 64 E C 0.859 177.475 176.600 0.026 0.000 1.049 64 E CA 0.214 56.626 56.400 0.021 0.000 0.870 64 E CB 0.333 30.043 29.700 0.016 0.000 0.944 64 E HN 0.279 nan 8.360 nan 0.000 0.492 65 K N 1.742 122.160 120.400 0.030 0.000 2.258 65 K HA 0.265 4.585 4.320 0.000 0.000 0.284 65 K C -0.945 175.687 176.600 0.053 0.000 1.051 65 K CA 0.081 56.391 56.287 0.038 0.000 0.923 65 K CB 0.430 32.950 32.500 0.034 0.000 1.046 65 K HN -0.095 nan 8.250 nan 0.000 0.474 66 I N 4.661 125.267 120.570 0.060 0.000 2.499 66 I HA 0.346 4.516 4.170 0.000 0.000 0.288 66 I C -1.246 174.930 176.117 0.099 0.000 1.048 66 I CA -1.308 60.041 61.300 0.081 0.000 1.062 66 I CB 2.028 40.065 38.000 0.063 0.000 1.238 66 I HN 0.328 nan 8.210 nan 0.000 0.426 67 V N 5.837 125.839 119.914 0.148 0.000 2.638 67 V HA 0.893 5.013 4.120 0.000 0.000 0.306 67 V C -0.679 175.571 176.094 0.262 0.000 1.052 67 V CA -0.078 62.323 62.300 0.168 0.000 0.885 67 V CB 1.765 33.671 31.823 0.139 0.000 0.999 67 V HN 0.859 nan 8.190 nan 0.000 0.424 68 A N 6.801 129.759 122.820 0.230 0.000 2.322 68 A HA 0.965 5.285 4.320 0.000 0.000 0.327 68 A C -1.250 176.527 177.584 0.321 0.000 1.134 68 A CA -0.723 51.474 52.037 0.266 0.000 0.831 68 A CB 1.730 20.815 19.000 0.141 0.000 1.288 68 A HN 1.288 nan 8.150 nan 0.000 0.472 69 W N 0.711 122.041 121.300 0.050 0.000 3.425 69 W HA 0.425 5.085 4.660 -0.000 0.000 0.318 69 W C -1.717 174.696 176.519 -0.177 0.000 1.201 69 W CA -0.173 57.099 57.345 -0.122 0.000 1.212 69 W CB 2.015 31.316 29.460 -0.265 0.000 1.355 69 W HN 0.621 nan 8.180 nan 0.000 0.515 70 T N 5.843 120.081 114.554 -0.527 0.000 2.753 70 T HA 0.351 4.701 4.350 0.000 0.000 0.297 70 T C -0.332 174.157 174.700 -0.351 0.000 0.981 70 T CA -0.144 61.791 62.100 -0.276 0.000 0.956 70 T CB 0.126 68.861 68.868 -0.222 0.000 0.936 70 T HN 0.117 nan 8.240 nan 0.000 0.463 71 F N 2.361 122.424 119.950 0.188 0.000 2.471 71 F HA 0.482 5.009 4.527 -0.000 0.000 0.353 71 F C 1.197 177.087 175.800 0.150 0.000 1.113 71 F CA -0.655 57.524 58.000 0.299 0.000 1.262 71 F CB 0.401 39.606 39.000 0.342 0.000 1.146 71 F HN 0.576 nan 8.300 nan 0.000 0.578 72 A N 2.517 125.530 122.820 0.321 0.000 2.327 72 A HA 0.257 4.577 4.320 0.000 0.000 0.255 72 A C -0.102 177.586 177.584 0.173 0.000 1.099 72 A CA -0.736 51.403 52.037 0.170 0.000 0.801 72 A CB 0.228 19.305 19.000 0.128 0.000 1.062 72 A HN 0.633 nan 8.150 nan 0.000 0.496 73 Q N 1.240 121.101 119.800 0.102 0.000 2.369 73 Q HA 0.204 4.544 4.340 0.000 0.000 0.247 73 Q C -0.596 175.451 176.000 0.078 0.000 1.083 73 Q CA 0.200 56.054 55.803 0.085 0.000 0.905 73 Q CB 0.486 29.256 28.738 0.053 0.000 1.305 73 Q HN 0.532 nan 8.270 nan 0.000 0.465 74 M N 2.079 121.737 119.600 0.098 0.000 2.216 74 M HA 0.062 4.542 4.480 0.000 0.000 0.356 74 M C 1.558 177.893 176.300 0.059 0.000 1.205 74 M CA -0.324 55.028 55.300 0.086 0.000 1.122 74 M CB 0.777 33.450 32.600 0.122 0.000 1.571 74 M HN 0.375 nan 8.290 nan 0.000 0.464 75 V N 1.370 121.309 119.914 0.042 0.000 2.667 75 V HA -0.015 4.105 4.120 0.000 0.000 0.252 75 V C 0.765 176.880 176.094 0.036 0.000 1.065 75 V CA 1.022 63.341 62.300 0.031 0.000 1.083 75 V CB -0.858 30.977 31.823 0.019 0.000 0.692 75 V HN 0.956 nan 8.190 nan 0.000 0.468 76 R N -0.942 119.585 120.500 0.046 0.000 2.799 76 R HA 0.477 4.817 4.340 0.000 0.000 0.270 76 R C -1.578 174.761 176.300 0.066 0.000 1.010 76 R CA -0.881 55.248 56.100 0.048 0.000 0.916 76 R CB 0.585 30.910 30.300 0.042 0.000 1.228 76 R HN 0.061 nan 8.270 nan 0.000 0.469 77 D N 1.216 121.654 120.400 0.063 0.000 2.531 77 D HA 0.119 4.759 4.640 0.000 0.000 0.239 77 D C -0.501 175.860 176.300 0.101 0.000 1.144 77 D CA 1.095 55.143 54.000 0.081 0.000 0.869 77 D CB 1.138 41.979 40.800 0.069 0.000 1.160 77 D HN 0.462 nan 8.370 nan 0.000 0.484 78 T N 0.007 114.636 114.554 0.125 0.000 2.896 78 T HA 0.626 4.976 4.350 0.000 0.000 0.297 78 T C -0.943 173.809 174.700 0.087 0.000 1.108 78 T CA -0.635 61.547 62.100 0.135 0.000 1.004 78 T CB 1.026 70.022 68.868 0.214 0.000 1.159 78 T HN 0.328 nan 8.240 nan 0.000 0.499 79 S N 1.310 117.006 115.700 -0.005 0.000 2.632 79 S HA 0.910 5.381 4.470 0.000 0.000 0.289 79 S C -1.199 173.236 174.600 -0.276 0.000 1.115 79 S CA -0.734 57.321 58.200 -0.242 0.000 0.889 79 S CB 1.710 64.548 63.200 -0.603 0.000 1.116 79 S HN 0.987 nan 8.310 nan 0.000 0.486 80 V N 0.561 120.225 119.914 -0.417 0.000 3.077 80 V HA 0.479 4.599 4.120 0.000 0.000 0.299 80 V C -1.773 174.070 176.094 -0.417 0.000 1.276 80 V CA -0.687 61.297 62.300 -0.526 0.000 0.993 80 V CB 2.117 33.308 31.823 -1.053 0.000 1.076 80 V HN 1.165 nan 8.190 nan 0.000 0.434 81 D N 3.080 123.270 120.400 -0.349 0.000 2.383 81 D HA 0.194 4.834 4.640 0.000 0.000 0.252 81 D C 0.988 177.094 176.300 -0.324 0.000 1.166 81 D CA -0.111 53.722 54.000 -0.279 0.000 0.879 81 D CB 1.524 42.199 40.800 -0.208 0.000 1.164 81 D HN 0.528 nan 8.370 nan 0.000 0.462 82 L N 4.300 125.337 121.223 -0.311 0.000 2.127 82 L HA 0.037 4.377 4.340 0.000 0.000 0.211 82 L C 2.118 178.777 176.870 -0.352 0.000 1.089 82 L CA 2.070 56.671 54.840 -0.399 0.000 0.757 82 L CB -0.710 41.100 42.059 -0.415 0.000 0.899 82 L HN 0.682 nan 8.230 nan 0.000 0.434 83 G N -0.807 107.843 108.800 -0.250 0.000 2.470 83 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 83 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 83 G C 1.544 176.329 174.900 -0.192 0.000 1.121 83 G CA 0.869 45.854 45.100 -0.193 0.000 0.766 83 G HN 0.431 nan 8.290 nan 0.000 0.553 84 L N 0.179 121.265 121.223 -0.228 0.000 2.109 84 L HA 0.200 4.540 4.340 0.000 0.000 0.207 84 L C 2.557 179.284 176.870 -0.238 0.000 1.086 84 L CA 1.279 56.000 54.840 -0.198 0.000 0.760 84 L CB -0.201 41.739 42.059 -0.198 0.000 0.910 84 L HN 0.194 nan 8.230 nan 0.000 0.437 85 L N -0.672 120.301 121.223 -0.417 0.000 2.131 85 L HA -0.007 4.333 4.340 0.000 0.000 0.206 85 L C 0.944 177.572 176.870 -0.403 0.000 1.087 85 L CA 0.886 55.336 54.840 -0.651 0.000 0.767 85 L CB -0.367 40.944 42.059 -1.247 0.000 0.917 85 L HN 0.359 nan 8.230 nan 0.000 0.441 86 M N -2.305 117.110 119.600 -0.309 0.000 2.400 86 M HA 0.343 4.823 4.480 0.000 0.000 0.241 86 M C -2.444 173.781 176.300 -0.125 0.000 1.158 86 M CA -1.514 53.685 55.300 -0.168 0.000 0.613 86 M CB 1.052 33.557 32.600 -0.158 0.000 1.615 86 M HN -0.280 nan 8.290 nan 0.000 0.371 87 P HA -0.099 nan 4.420 nan 0.000 0.219 87 P C 0.415 177.687 177.300 -0.047 0.000 1.146 87 P CA 1.332 64.389 63.100 -0.072 0.000 0.808 87 P CB 0.122 31.791 31.700 -0.051 0.000 0.779 88 D N -1.167 119.214 120.400 -0.031 0.000 2.347 88 D HA 0.016 4.656 4.640 0.000 0.000 0.213 88 D C 0.648 176.941 176.300 -0.012 0.000 0.985 88 D CA 0.223 54.215 54.000 -0.014 0.000 0.879 88 D CB -0.355 40.446 40.800 0.002 0.000 0.919 88 D HN 0.139 nan 8.370 nan 0.000 0.526 89 L N 2.219 123.428 121.223 -0.023 0.000 2.385 89 L HA 0.270 4.610 4.340 0.000 0.000 0.281 89 L C -2.415 174.444 176.870 -0.018 0.000 1.106 89 L CA -1.595 53.238 54.840 -0.011 0.000 0.856 89 L CB 0.576 42.625 42.059 -0.017 0.000 1.186 89 L HN -0.287 nan 8.230 nan 0.000 0.453 90 P HA 0.201 nan 4.420 nan 0.000 0.264 90 P C 0.621 177.916 177.300 -0.008 0.000 1.193 90 P CA 0.803 63.899 63.100 -0.007 0.000 0.763 90 P CB 0.691 32.392 31.700 0.002 0.000 0.810 91 G N 2.479 111.268 108.800 -0.018 0.000 2.176 91 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 91 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 91 G C 1.234 176.114 174.900 -0.034 0.000 0.979 91 G CA 0.555 45.645 45.100 -0.018 0.000 0.641 91 G HN 0.590 nan 8.290 nan 0.000 0.530 92 S N -0.049 115.616 115.700 -0.058 0.000 2.387 92 S HA 0.515 4.985 4.470 0.000 0.000 0.226 92 S C 1.640 176.173 174.600 -0.111 0.000 1.026 92 S CA 1.459 59.597 58.200 -0.104 0.000 0.972 92 S CB -0.100 63.011 63.200 -0.148 0.000 0.814 92 S HN 1.985 nan 8.310 nan 0.000 0.477 93 A N 0.995 123.761 122.820 -0.089 0.000 2.524 93 A HA 0.514 4.834 4.320 0.000 0.000 0.250 93 A C 1.507 179.048 177.584 -0.071 0.000 1.078 93 A CA 0.255 52.240 52.037 -0.087 0.000 0.761 93 A CB -1.060 17.899 19.000 -0.069 0.000 1.012 93 A HN 1.634 nan 8.150 nan 0.000 0.500 94 G N 1.162 109.915 108.800 -0.080 0.000 2.217 94 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 94 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 94 G C 0.242 175.113 174.900 -0.047 0.000 0.990 94 G CA 0.062 45.128 45.100 -0.057 0.000 0.627 94 G HN 1.456 nan 8.290 nan 0.000 0.522 95 V N 1.887 121.764 119.914 -0.062 0.000 2.427 95 V HA 0.522 4.642 4.120 0.000 0.000 0.268 95 V C 0.960 177.007 176.094 -0.078 0.000 1.046 95 V CA -0.256 62.020 62.300 -0.039 0.000 0.970 95 V CB 1.131 32.929 31.823 -0.041 0.000 1.001 95 V HN 0.467 nan 8.190 nan 0.000 0.476 96 R N 4.053 124.533 120.500 -0.033 0.000 2.390 96 R HA 0.495 4.836 4.340 0.000 0.000 0.291 96 R C -0.952 175.263 176.300 -0.141 0.000 1.070 96 R CA -0.136 55.869 56.100 -0.159 0.000 1.014 96 R CB 1.221 31.401 30.300 -0.200 0.000 1.007 96 R HN 0.530 nan 8.270 nan 0.000 0.466 97 V N 6.241 125.989 119.914 -0.276 0.000 2.334 97 V HA 0.273 4.393 4.120 0.000 0.000 0.281 97 V C -0.958 174.950 176.094 -0.310 0.000 1.016 97 V CA -0.624 61.564 62.300 -0.187 0.000 0.832 97 V CB 0.885 32.612 31.823 -0.161 0.000 0.999 97 V HN 0.666 nan 8.190 nan 0.000 0.439 98 Y N 5.228 125.505 120.300 -0.039 0.000 2.383 98 Y HA 0.538 5.088 4.550 0.000 0.000 0.344 98 Y C 0.377 176.226 175.900 -0.085 0.000 0.986 98 Y CA -0.419 57.647 58.100 -0.057 0.000 1.175 98 Y CB 0.958 39.385 38.460 -0.055 0.000 1.152 98 Y HN 0.482 nan 8.280 nan 0.000 0.511 99 I N 3.306 123.901 120.570 0.042 0.000 2.321 99 I HA 0.163 4.333 4.170 0.000 0.000 0.291 99 I C -0.172 175.985 176.117 0.065 0.000 0.998 99 I CA -0.782 60.518 61.300 -0.001 0.000 1.227 99 I CB 1.002 39.030 38.000 0.048 0.000 1.368 99 I HN 0.502 nan 8.210 nan 0.000 0.466 100 D N 5.824 126.251 120.400 0.045 0.000 2.424 100 D HA 0.025 4.666 4.640 0.000 0.000 0.244 100 D C 0.434 176.771 176.300 0.062 0.000 1.134 100 D CA -0.082 53.949 54.000 0.051 0.000 0.881 100 D CB 0.804 41.626 40.800 0.036 0.000 1.191 100 D HN 0.382 nan 8.370 nan 0.000 0.445 101 R N 2.466 123.001 120.500 0.058 0.000 2.697 101 R HA 0.005 4.345 4.340 0.000 0.000 0.265 101 R C -0.078 176.254 176.300 0.052 0.000 1.009 101 R CA -0.068 56.065 56.100 0.056 0.000 1.099 101 R CB 0.328 30.655 30.300 0.044 0.000 0.965 101 R HN 0.429 nan 8.270 nan 0.000 0.428 102 S N 1.713 117.445 115.700 0.054 0.000 2.562 102 S HA -0.006 4.464 4.470 0.000 0.000 0.281 102 S C 0.375 174.997 174.600 0.037 0.000 1.333 102 S CA -0.610 57.620 58.200 0.050 0.000 1.052 102 S CB 0.822 64.051 63.200 0.049 0.000 0.884 102 S HN 0.672 nan 8.310 nan 0.000 0.506 103 D N 2.646 123.066 120.400 0.034 0.000 2.310 103 D HA 0.042 4.682 4.640 0.000 0.000 0.212 103 D C 0.610 176.923 176.300 0.023 0.000 0.965 103 D CA 0.624 54.640 54.000 0.026 0.000 0.879 103 D CB -0.211 40.603 40.800 0.024 0.000 0.921 103 D HN 0.300 nan 8.370 nan 0.000 0.510 104 L N 0.000 121.238 121.223 0.025 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.852 54.840 0.020 0.000 0.813 104 L CB 0.000 42.072 42.059 0.021 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502