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 3i9c_1_3 DATA FIRST_RESID 6 DATA SEQUENCE GLGSTRNGRD SQAKRLGVKR YEGQVVRAGN ILVRQRGTRF KPGKNVGMGR DATA SEQUENCE DFTLFALVDG VVEFQDRGRL GRYVHVRPLA 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.901 174.900 0.001 0.000 0.946 6 G CA 0.000 45.101 45.100 0.001 0.000 0.502 7 L N 1.680 122.904 121.223 0.001 0.000 2.806 7 L HA 0.676 5.016 4.340 0.000 0.000 0.203 7 L C 1.931 178.801 176.870 0.001 0.000 1.435 7 L CA 1.373 56.214 54.840 0.001 0.000 2.687 7 L CB 0.025 42.084 42.059 0.001 0.000 2.525 7 L HN 0.663 nan 8.230 nan 0.000 0.963 8 G N -1.699 107.102 108.800 0.001 0.000 2.606 8 G HA2 -0.001 3.959 3.960 0.000 0.000 0.213 8 G HA3 -0.001 3.959 3.960 0.000 0.000 0.213 8 G C 0.639 175.540 174.900 0.001 0.000 2.020 8 G CA 0.791 45.891 45.100 0.001 0.000 0.814 8 G HN 0.380 nan 8.290 nan 0.000 0.685 9 S N 0.108 115.809 115.700 0.001 0.000 3.297 9 S HA -0.235 4.235 4.470 0.000 0.000 0.393 9 S C 0.592 175.193 174.600 0.001 0.000 0.972 9 S CA 1.857 60.057 58.200 0.001 0.000 1.182 9 S CB -2.093 61.107 63.200 0.001 0.000 0.888 9 S HN 1.873 nan 8.310 nan 0.000 0.465 10 T N 0.331 114.886 114.554 0.001 0.000 0.552 10 T HA -0.282 4.068 4.350 0.000 0.000 0.772 10 T C 0.254 174.954 174.700 0.001 0.000 0.992 10 T CA 1.429 63.530 62.100 0.001 0.000 4.069 10 T CB -0.229 68.640 68.868 0.001 0.000 2.298 10 T HN 0.950 nan 8.240 nan 0.000 0.397 11 R N 3.594 124.095 120.500 0.001 0.000 2.629 11 R HA 0.219 4.559 4.340 0.000 0.000 0.408 11 R C 0.211 176.512 176.300 0.002 0.000 1.057 11 R CA -0.665 55.436 56.100 0.001 0.000 1.119 11 R CB 0.297 30.598 30.300 0.001 0.000 1.403 11 R HN 0.513 nan 8.270 nan 0.000 0.576 12 N N 1.035 119.736 118.700 0.002 0.000 2.625 12 N HA 0.231 4.971 4.740 0.000 0.000 0.276 12 N C 0.427 175.938 175.510 0.002 0.000 1.326 12 N CA 0.574 53.625 53.050 0.002 0.000 0.816 12 N CB -0.298 38.190 38.487 0.002 0.000 1.213 12 N HN 0.196 nan 8.380 nan 0.000 0.393 13 G N 0.973 109.775 108.800 0.002 0.000 2.272 13 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 13 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 13 G C -0.108 174.794 174.900 0.002 0.000 1.067 13 G CA 0.418 45.519 45.100 0.002 0.000 0.902 13 G HN 0.407 nan 8.290 nan 0.000 0.500 14 R N -0.831 119.671 120.500 0.003 0.000 2.912 14 R HA 0.804 5.144 4.340 0.000 0.000 0.262 14 R C -0.828 175.474 176.300 0.003 0.000 1.057 14 R CA -0.576 55.526 56.100 0.003 0.000 0.981 14 R CB 1.757 32.059 30.300 0.003 0.000 1.201 14 R HN 0.256 nan 8.270 nan 0.000 0.484 15 D N -1.045 119.357 120.400 0.003 0.000 2.997 15 D HA 0.102 4.742 4.640 0.000 0.000 0.276 15 D C -1.661 174.641 176.300 0.004 0.000 1.141 15 D CA -0.183 53.820 54.000 0.004 0.000 0.727 15 D CB 1.066 41.868 40.800 0.004 0.000 1.306 15 D HN 0.448 nan 8.370 nan 0.000 0.439 16 S N 0.581 116.284 115.700 0.005 0.000 2.593 16 S HA 0.630 5.100 4.470 0.000 0.000 0.297 16 S C 0.303 174.906 174.600 0.005 0.000 1.112 16 S CA -0.914 57.289 58.200 0.004 0.000 1.043 16 S CB 1.756 64.959 63.200 0.005 0.000 1.054 16 S HN 0.435 nan 8.310 nan 0.000 0.516 17 Q N 0.707 120.509 119.800 0.004 0.000 3.177 17 Q HA 0.107 4.447 4.340 0.000 0.000 0.221 17 Q C 1.163 177.166 176.000 0.005 0.000 1.195 17 Q CA 0.565 56.370 55.803 0.004 0.000 1.175 17 Q CB -0.257 28.483 28.738 0.002 0.000 1.397 17 Q HN 0.931 nan 8.270 nan 0.000 0.652 18 A N 0.331 123.154 122.820 0.005 0.000 2.662 18 A HA 0.153 4.473 4.320 0.000 0.000 0.234 18 A C 0.828 178.416 177.584 0.007 0.000 1.851 18 A CA 0.568 52.609 52.037 0.006 0.000 0.877 18 A CB 0.288 19.292 19.000 0.006 0.000 1.697 18 A HN 0.683 nan 8.150 nan 0.000 0.700 19 K N -2.329 118.075 120.400 0.007 0.000 2.183 19 K HA 0.026 4.346 4.320 0.000 0.000 0.145 19 K C -0.594 176.010 176.600 0.007 0.000 2.020 19 K CA 0.399 56.690 56.287 0.007 0.000 1.116 19 K CB 0.320 32.826 32.500 0.011 0.000 2.056 19 K HN 0.701 nan 8.250 nan 0.000 0.480 20 R N 0.986 121.491 120.500 0.009 0.000 3.423 20 R HA -0.164 4.176 4.340 0.000 0.000 0.271 20 R C -0.052 176.252 176.300 0.007 0.000 1.093 20 R CA 0.494 56.600 56.100 0.010 0.000 0.730 20 R CB -3.162 27.143 30.300 0.010 0.000 1.190 20 R HN 0.228 nan 8.270 nan 0.000 0.437 21 L N 0.188 121.415 121.223 0.006 0.000 2.452 21 L HA 0.590 4.930 4.340 0.000 0.000 0.267 21 L C 1.370 178.230 176.870 -0.017 0.000 1.188 21 L CA 0.975 55.815 54.840 -0.001 0.000 0.821 21 L CB 1.046 43.110 42.059 0.007 0.000 1.102 21 L HN 0.593 nan 8.230 nan 0.000 0.470 22 G N 0.770 109.539 108.800 -0.050 0.000 2.340 22 G HA2 0.049 4.009 3.960 0.000 0.000 0.527 22 G HA3 0.049 4.009 3.960 0.000 0.000 0.527 22 G C -1.308 173.495 174.900 -0.162 0.000 1.381 22 G CA -1.090 43.952 45.100 -0.096 0.000 1.001 22 G HN 0.385 nan 8.290 nan 0.000 0.626 23 V N 1.421 121.167 119.914 -0.280 0.000 2.740 23 V HA 0.314 4.434 4.120 0.000 0.000 0.303 23 V C 0.974 176.917 176.094 -0.253 0.000 1.054 23 V CA 0.363 62.420 62.300 -0.405 0.000 1.106 23 V CB 1.433 32.830 31.823 -0.710 0.000 0.957 23 V HN 0.792 nan 8.190 nan 0.000 0.486 24 K N 2.586 122.905 120.400 -0.136 0.000 2.344 24 K HA 0.268 4.588 4.320 0.000 0.000 0.200 24 K C 0.553 177.282 176.600 0.215 0.000 1.132 24 K CA 0.214 56.549 56.287 0.080 0.000 0.935 24 K CB 0.176 32.707 32.500 0.051 0.000 1.089 24 K HN 0.374 nan 8.250 nan 0.000 0.496 25 R N 0.755 121.319 120.500 0.107 0.000 2.338 25 R HA 0.348 4.688 4.340 0.000 0.000 0.317 25 R C -0.846 175.620 176.300 0.277 0.000 0.968 25 R CA -0.447 55.790 56.100 0.229 0.000 0.849 25 R CB 0.314 30.688 30.300 0.123 0.000 1.128 25 R HN -0.073 nan 8.270 nan 0.000 0.448 26 Y N -0.007 120.405 120.300 0.188 0.000 2.488 26 Y HA 0.284 4.834 4.550 0.000 0.000 0.325 26 Y C 0.790 176.891 175.900 0.336 0.000 1.204 26 Y CA -1.368 56.887 58.100 0.258 0.000 1.229 26 Y CB 0.673 39.164 38.460 0.051 0.000 1.274 26 Y HN 0.483 nan 8.280 nan 0.000 0.493 27 E N 0.701 121.229 120.200 0.546 0.000 2.694 27 E HA 0.188 4.538 4.350 0.000 0.000 0.250 27 E C 0.631 177.381 176.600 0.251 0.000 0.963 27 E CA 1.301 57.969 56.400 0.447 0.000 0.949 27 E CB -0.355 29.556 29.700 0.351 0.000 0.911 27 E HN 0.897 nan 8.360 nan 0.000 0.500 28 G N 3.633 112.557 108.800 0.207 0.000 2.144 28 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 28 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 28 G C -0.086 174.883 174.900 0.114 0.000 0.988 28 G CA -0.056 45.125 45.100 0.135 0.000 0.659 28 G HN 0.560 nan 8.290 nan 0.000 0.522 29 Q N 0.014 119.895 119.800 0.135 0.000 2.241 29 Q HA 0.512 4.852 4.340 0.000 0.000 0.254 29 Q C 0.411 176.461 176.000 0.084 0.000 0.917 29 Q CA -0.732 55.136 55.803 0.109 0.000 0.919 29 Q CB 2.434 31.255 28.738 0.138 0.000 1.237 29 Q HN 0.148 nan 8.270 nan 0.000 0.434 30 V N 4.279 124.232 119.914 0.065 0.000 2.324 30 V HA -0.003 4.117 4.120 0.000 0.000 0.244 30 V C 0.439 176.564 176.094 0.052 0.000 1.144 30 V CA -0.114 62.217 62.300 0.052 0.000 1.158 30 V CB -0.979 30.869 31.823 0.041 0.000 1.254 30 V HN 0.511 nan 8.190 nan 0.000 0.492 31 V N 3.540 123.487 119.914 0.054 0.000 2.904 31 V HA 0.604 4.724 4.120 0.000 0.000 0.305 31 V C 0.409 176.531 176.094 0.047 0.000 1.067 31 V CA -0.863 61.469 62.300 0.053 0.000 1.044 31 V CB 1.223 33.078 31.823 0.053 0.000 1.050 31 V HN 0.667 nan 8.190 nan 0.000 0.475 32 R N 1.769 122.299 120.500 0.050 0.000 2.705 32 R HA 0.753 5.093 4.340 0.000 0.000 0.246 32 R C -0.120 176.217 176.300 0.062 0.000 1.142 32 R CA -0.426 55.703 56.100 0.048 0.000 1.114 32 R CB 1.496 31.822 30.300 0.043 0.000 1.256 32 R HN 0.990 nan 8.270 nan 0.000 0.536 33 A N 0.450 123.307 122.820 0.062 0.000 2.395 33 A HA 0.457 4.777 4.320 0.000 0.000 0.286 33 A C 0.873 178.523 177.584 0.111 0.000 1.193 33 A CA 0.789 52.877 52.037 0.085 0.000 0.852 33 A CB -0.453 18.588 19.000 0.068 0.000 1.118 33 A HN 0.883 nan 8.150 nan 0.000 0.524 34 G N 2.768 111.681 108.800 0.189 0.000 2.612 34 G HA2 -0.216 3.744 3.960 0.000 0.000 0.200 34 G HA3 -0.216 3.744 3.960 0.000 0.000 0.200 34 G C 0.164 175.165 174.900 0.168 0.000 1.053 34 G CA -0.192 45.017 45.100 0.181 0.000 0.707 34 G HN 0.795 nan 8.290 nan 0.000 0.497 35 N N 2.923 121.695 118.700 0.121 0.000 2.131 35 N HA 0.249 4.989 4.740 0.000 0.000 0.276 35 N C 0.923 176.521 175.510 0.147 0.000 1.295 35 N CA 0.916 54.026 53.050 0.099 0.000 0.818 35 N CB 0.415 38.950 38.487 0.081 0.000 1.049 35 N HN 0.876 nan 8.380 nan 0.000 0.484 36 I N 0.100 120.736 120.570 0.110 0.000 2.720 36 I HA 0.109 4.279 4.170 0.000 0.000 0.287 36 I C 0.447 176.614 176.117 0.084 0.000 1.090 36 I CA -0.056 61.327 61.300 0.138 0.000 1.384 36 I CB 0.312 38.355 38.000 0.071 0.000 1.420 36 I HN 0.522 nan 8.210 nan 0.000 0.575 37 L N 3.972 125.227 121.223 0.053 0.000 2.547 37 L HA 0.386 4.726 4.340 0.000 0.000 0.218 37 L C 0.198 177.022 176.870 -0.077 0.000 1.048 37 L CA 0.290 55.120 54.840 -0.017 0.000 0.859 37 L CB 0.327 42.342 42.059 -0.073 0.000 1.128 37 L HN 0.455 nan 8.230 nan 0.000 0.483 38 V N 0.757 120.623 119.914 -0.079 0.000 2.851 38 V HA 0.467 4.587 4.120 0.000 0.000 0.307 38 V C -0.926 175.129 176.094 -0.064 0.000 1.129 38 V CA -0.719 61.494 62.300 -0.146 0.000 0.932 38 V CB 2.801 34.445 31.823 -0.299 0.000 1.024 38 V HN 0.117 nan 8.190 nan 0.000 0.426 39 R N 3.902 124.362 120.500 -0.066 0.000 2.562 39 R HA 0.777 5.117 4.340 0.000 0.000 0.298 39 R C -1.005 175.289 176.300 -0.009 0.000 0.961 39 R CA -0.583 55.512 56.100 -0.009 0.000 0.881 39 R CB 2.211 32.508 30.300 -0.006 0.000 1.159 39 R HN 0.952 nan 8.270 nan 0.000 0.450 40 Q N 1.027 120.863 119.800 0.060 0.000 2.545 40 Q HA 0.387 4.727 4.340 0.000 0.000 0.273 40 Q C -0.896 175.205 176.000 0.168 0.000 0.975 40 Q CA -1.104 54.742 55.803 0.071 0.000 0.876 40 Q CB 1.395 30.156 28.738 0.038 0.000 1.472 40 Q HN 0.161 nan 8.270 nan 0.000 0.389 41 R N 1.238 121.813 120.500 0.126 0.000 3.266 41 R HA 0.630 4.970 4.340 0.000 0.000 0.224 41 R C 0.033 176.400 176.300 0.113 0.000 1.525 41 R CA 0.731 56.941 56.100 0.184 0.000 1.364 41 R CB 0.089 30.453 30.300 0.108 0.000 1.276 41 R HN 0.901 nan 8.270 nan 0.000 0.660 42 G N -0.666 108.159 108.800 0.042 0.000 2.340 42 G HA2 -0.176 3.784 3.960 0.000 0.000 0.282 42 G HA3 -0.176 3.784 3.960 0.000 0.000 0.282 42 G C -0.513 173.790 174.900 -0.995 0.000 1.312 42 G CA -0.605 44.098 45.100 -0.662 0.000 0.942 42 G HN 0.098 nan 8.290 nan 0.000 0.495 43 T N 0.231 114.320 114.554 -0.775 0.000 3.264 43 T HA 0.248 4.598 4.350 0.000 0.000 0.257 43 T C 2.002 176.573 174.700 -0.215 0.000 0.976 43 T CA 0.232 62.043 62.100 -0.480 0.000 0.908 43 T CB -0.462 68.153 68.868 -0.421 0.000 1.082 43 T HN 0.474 nan 8.240 nan 0.000 0.567 44 R N 0.149 120.586 120.500 -0.104 0.000 2.226 44 R HA -0.044 4.296 4.340 0.000 0.000 0.246 44 R C -0.429 175.944 176.300 0.123 0.000 1.161 44 R CA 1.111 57.240 56.100 0.048 0.000 0.997 44 R CB -0.011 30.399 30.300 0.184 0.000 0.870 44 R HN 0.311 nan 8.270 nan 0.000 0.465 45 F N 0.255 120.097 119.950 -0.180 0.000 2.612 45 F HA 0.333 4.860 4.527 0.000 0.000 0.332 45 F C -0.325 175.305 175.800 -0.282 0.000 1.167 45 F CA -1.069 56.805 58.000 -0.211 0.000 0.970 45 F CB 1.530 40.449 39.000 -0.134 0.000 1.234 45 F HN -0.368 nan 8.300 nan 0.000 0.453 46 K N 4.437 124.596 120.400 -0.403 0.000 2.144 46 K HA 0.413 4.733 4.320 0.000 0.000 0.270 46 K C -2.216 174.171 176.600 -0.354 0.000 1.005 46 K CA -1.538 54.466 56.287 -0.471 0.000 0.932 46 K CB 0.689 32.650 32.500 -0.898 0.000 1.021 46 K HN 0.210 nan 8.250 nan 0.000 0.462 47 P HA -0.138 nan 4.420 nan 0.000 0.277 47 P C 0.094 177.410 177.300 0.025 0.000 1.309 47 P CA 0.318 63.387 63.100 -0.052 0.000 0.908 47 P CB 0.257 31.957 31.700 -0.000 0.000 1.178 48 G N -2.517 106.317 108.800 0.056 0.000 4.665 48 G HA2 0.149 4.109 3.960 0.000 0.000 0.227 48 G HA3 0.149 4.109 3.960 0.000 0.000 0.227 48 G C -1.219 173.846 174.900 0.276 0.000 2.385 48 G CA -0.550 44.675 45.100 0.209 0.000 0.869 48 G HN 0.313 nan 8.290 nan 0.000 0.344 49 K N 0.580 121.045 120.400 0.108 0.000 6.362 49 K HA -0.205 4.115 4.320 0.000 0.000 0.680 49 K C 0.829 177.439 176.600 0.016 0.000 2.319 49 K CA 1.194 57.506 56.287 0.041 0.000 1.675 49 K CB -0.483 32.036 32.500 0.032 0.000 1.858 49 K HN 0.737 nan 8.250 nan 0.000 0.286 50 N N -1.885 116.790 118.700 -0.040 0.000 3.002 50 N HA -0.167 4.573 4.740 0.000 0.000 0.229 50 N C -0.817 174.611 175.510 -0.136 0.000 0.927 50 N CA 1.185 54.198 53.050 -0.062 0.000 0.980 50 N CB -0.697 37.775 38.487 -0.024 0.000 1.077 50 N HN 0.299 nan 8.380 nan 0.000 0.572 51 V N -0.317 119.501 119.914 -0.160 0.000 2.638 51 V HA 0.922 5.042 4.120 0.000 0.000 0.306 51 V C 0.550 176.463 176.094 -0.302 0.000 1.052 51 V CA -0.161 61.983 62.300 -0.260 0.000 0.885 51 V CB 2.067 33.797 31.823 -0.155 0.000 0.999 51 V HN 0.264 nan 8.190 nan 0.000 0.424 52 G N 4.020 112.497 108.800 -0.538 0.000 2.696 52 G HA2 0.753 4.713 3.960 0.000 0.000 0.295 52 G HA3 0.753 4.713 3.960 0.000 0.000 0.295 52 G C -1.196 173.588 174.900 -0.194 0.000 1.398 52 G CA -0.869 44.016 45.100 -0.360 0.000 0.920 52 G HN 0.800 nan 8.290 nan 0.000 0.492 53 M N 1.245 120.888 119.600 0.071 0.000 2.321 53 M HA 0.753 5.233 4.480 0.000 0.000 0.315 53 M C 0.274 176.695 176.300 0.202 0.000 1.052 53 M CA -0.797 54.618 55.300 0.192 0.000 0.936 53 M CB 2.111 34.805 32.600 0.157 0.000 1.639 53 M HN 0.643 nan 8.290 nan 0.000 0.433 54 G N 1.915 110.830 108.800 0.191 0.000 2.580 54 G HA2 0.350 4.310 3.960 0.000 0.000 0.278 54 G HA3 0.350 4.310 3.960 0.000 0.000 0.278 54 G C 0.379 175.242 174.900 -0.062 0.000 1.212 54 G CA -0.911 44.223 45.100 0.057 0.000 0.939 54 G HN 0.983 nan 8.290 nan 0.000 0.513 55 R N -0.145 120.293 120.500 -0.104 0.000 2.279 55 R HA -0.212 4.128 4.340 0.000 0.000 0.264 55 R C 0.818 176.879 176.300 -0.399 0.000 1.138 55 R CA 2.002 57.987 56.100 -0.193 0.000 0.981 55 R CB -0.232 29.982 30.300 -0.144 0.000 0.909 55 R HN 0.693 nan 8.270 nan 0.000 0.462 56 D N -0.510 119.684 120.400 -0.343 0.000 3.058 56 D HA 0.019 4.659 4.640 0.000 0.000 0.272 56 D C -0.356 175.752 176.300 -0.320 0.000 1.350 56 D CA -0.612 53.110 54.000 -0.463 0.000 0.863 56 D CB -0.511 40.173 40.800 -0.192 0.000 1.064 56 D HN 0.149 nan 8.370 nan 0.000 0.488 57 F N -0.922 119.042 119.950 0.024 0.000 3.105 57 F HA -0.244 4.283 4.527 0.000 0.000 0.280 57 F C 0.348 176.167 175.800 0.031 0.000 0.894 57 F CA 0.532 58.546 58.000 0.025 0.000 0.992 57 F CB -2.901 36.107 39.000 0.014 0.000 1.047 57 F HN 0.003 nan 8.300 nan 0.000 0.607 58 T N 3.023 117.658 114.554 0.134 0.000 2.752 58 T HA 0.475 4.825 4.350 0.000 0.000 0.295 58 T C 0.612 175.434 174.700 0.203 0.000 0.923 58 T CA -0.333 61.843 62.100 0.127 0.000 1.112 58 T CB 0.371 69.280 68.868 0.069 0.000 0.884 58 T HN 0.147 nan 8.240 nan 0.000 0.525 59 L N 6.209 127.513 121.223 0.134 0.000 2.260 59 L HA 0.563 4.903 4.340 0.000 0.000 0.289 59 L C -0.031 176.915 176.870 0.127 0.000 1.057 59 L CA -0.771 54.118 54.840 0.082 0.000 0.811 59 L CB -0.104 41.940 42.059 -0.025 0.000 1.184 59 L HN 0.633 nan 8.230 nan 0.000 0.429 60 F N 1.397 121.331 119.950 -0.026 0.000 2.631 60 F HA 0.918 5.445 4.527 0.000 0.000 0.328 60 F C -0.133 175.656 175.800 -0.017 0.000 1.067 60 F CA -1.347 56.640 58.000 -0.023 0.000 0.969 60 F CB 1.250 40.242 39.000 -0.014 0.000 1.332 60 F HN 0.344 nan 8.300 nan 0.000 0.490 61 A N 1.769 124.629 122.820 0.067 0.000 2.328 61 A HA 0.527 4.847 4.320 0.000 0.000 0.284 61 A C 0.226 177.819 177.584 0.015 0.000 1.160 61 A CA -0.611 51.404 52.037 -0.037 0.000 0.818 61 A CB 0.311 19.333 19.000 0.037 0.000 1.087 61 A HN 0.986 nan 8.150 nan 0.000 0.504 62 L N 2.409 123.562 121.223 -0.117 0.000 2.375 62 L HA 0.125 4.465 4.340 0.000 0.000 0.215 62 L C 0.139 177.028 176.870 0.032 0.000 1.108 62 L CA 0.501 55.325 54.840 -0.026 0.000 0.830 62 L CB 0.051 42.049 42.059 -0.102 0.000 0.959 62 L HN 0.688 nan 8.230 nan 0.000 0.457 63 V N -5.302 114.621 119.914 0.015 0.000 3.087 63 V HA 0.446 4.566 4.120 0.000 0.000 0.306 63 V C -1.335 174.775 176.094 0.026 0.000 1.187 63 V CA -1.395 60.919 62.300 0.024 0.000 0.999 63 V CB 1.687 33.516 31.823 0.011 0.000 1.049 63 V HN -0.101 nan 8.190 nan 0.000 0.431 64 D N 1.465 121.883 120.400 0.030 0.000 2.414 64 D HA 0.620 5.260 4.640 0.000 0.000 0.242 64 D C 0.697 177.011 176.300 0.025 0.000 1.129 64 D CA 1.480 55.498 54.000 0.031 0.000 0.885 64 D CB 1.343 42.160 40.800 0.029 0.000 1.198 64 D HN 1.195 nan 8.370 nan 0.000 0.437 65 G N -0.310 108.507 108.800 0.028 0.000 2.825 65 G HA2 0.423 4.383 3.960 0.000 0.000 0.100 65 G HA3 0.423 4.383 3.960 0.000 0.000 0.100 65 G C -1.429 173.491 174.900 0.034 0.000 1.195 65 G CA -0.322 44.794 45.100 0.026 0.000 1.317 65 G HN 0.502 nan 8.290 nan 0.000 0.632 66 V N 0.172 120.108 119.914 0.038 0.000 3.048 66 V HA 0.556 4.676 4.120 0.000 0.000 0.303 66 V C -0.167 175.962 176.094 0.058 0.000 1.214 66 V CA -0.722 61.610 62.300 0.053 0.000 0.984 66 V CB 1.810 33.666 31.823 0.056 0.000 1.054 66 V HN 0.748 nan 8.190 nan 0.000 0.430 67 V N 2.166 122.129 119.914 0.083 0.000 2.732 67 V HA 0.516 4.636 4.120 0.000 0.000 0.297 67 V C -0.014 176.158 176.094 0.130 0.000 1.060 67 V CA -0.213 62.134 62.300 0.079 0.000 1.038 67 V CB 1.143 33.055 31.823 0.148 0.000 1.003 67 V HN 0.931 nan 8.190 nan 0.000 0.481 68 E N 2.146 122.394 120.200 0.080 0.000 2.321 68 E HA 0.469 4.819 4.350 0.000 0.000 0.281 68 E C -1.880 174.788 176.600 0.114 0.000 0.910 68 E CA -0.467 56.041 56.400 0.180 0.000 0.770 68 E CB 2.308 32.108 29.700 0.167 0.000 1.225 68 E HN 0.503 nan 8.360 nan 0.000 0.417 69 F N 1.709 121.726 119.950 0.111 0.000 2.492 69 F HA 0.358 4.885 4.527 0.000 0.000 0.327 69 F C -0.073 175.785 175.800 0.097 0.000 1.079 69 F CA -0.533 57.523 58.000 0.094 0.000 0.967 69 F CB 1.859 40.923 39.000 0.108 0.000 1.169 69 F HN 0.277 nan 8.300 nan 0.000 0.472 70 Q N 1.114 121.063 119.800 0.250 0.000 2.444 70 Q HA 0.321 4.661 4.340 0.000 0.000 0.239 70 Q C -1.908 174.180 176.000 0.147 0.000 0.853 70 Q CA -0.889 55.027 55.803 0.188 0.000 0.856 70 Q CB 1.554 30.415 28.738 0.204 0.000 1.413 70 Q HN 0.578 nan 8.270 nan 0.000 0.437 71 D N 2.056 122.514 120.400 0.096 0.000 2.382 71 D HA 0.102 4.742 4.640 0.000 0.000 0.245 71 D C -0.203 176.139 176.300 0.070 0.000 1.120 71 D CA -0.110 53.923 54.000 0.055 0.000 0.890 71 D CB 0.841 41.645 40.800 0.008 0.000 1.201 71 D HN 0.537 nan 8.370 nan 0.000 0.433 72 R N 3.337 123.890 120.500 0.089 0.000 2.834 72 R HA 0.306 4.646 4.340 0.000 0.000 0.362 72 R C 1.158 177.479 176.300 0.035 0.000 1.147 72 R CA -0.066 56.059 56.100 0.042 0.000 1.125 72 R CB 0.535 30.826 30.300 -0.014 0.000 1.361 72 R HN 0.776 nan 8.270 nan 0.000 0.598 73 G N 2.327 111.140 108.800 0.022 0.000 2.692 73 G HA2 -0.484 3.476 3.960 0.000 0.000 0.339 73 G HA3 -0.484 3.476 3.960 0.000 0.000 0.339 73 G C 0.987 175.894 174.900 0.012 0.000 1.226 73 G CA 1.018 46.124 45.100 0.009 0.000 0.979 73 G HN 0.483 nan 8.290 nan 0.000 0.549 74 R N 0.466 120.972 120.500 0.011 0.000 2.127 74 R HA 0.071 4.411 4.340 0.000 0.000 0.238 74 R C 2.692 179.011 176.300 0.032 0.000 1.134 74 R CA 1.797 57.904 56.100 0.012 0.000 0.975 74 R CB -0.399 29.905 30.300 0.007 0.000 0.865 74 R HN 0.566 nan 8.270 nan 0.000 0.447 75 L N 0.125 121.385 121.223 0.062 0.000 2.465 75 L HA 0.110 4.450 4.340 0.000 0.000 0.224 75 L C 1.186 178.207 176.870 0.252 0.000 1.145 75 L CA 0.686 55.611 54.840 0.142 0.000 0.834 75 L CB -0.914 41.206 42.059 0.101 0.000 0.944 75 L HN 0.578 nan 8.230 nan 0.000 0.451 76 G N 0.730 109.606 108.800 0.126 0.000 2.631 76 G HA2 -0.185 3.775 3.960 0.000 0.000 0.504 76 G HA3 -0.185 3.775 3.960 0.000 0.000 0.504 76 G C -0.566 174.325 174.900 -0.015 0.000 1.306 76 G CA -0.845 44.245 45.100 -0.017 0.000 0.897 76 G HN 0.249 nan 8.290 nan 0.000 0.520 77 R N -0.564 119.751 120.500 -0.309 0.000 2.349 77 R HA 0.605 4.945 4.340 0.000 0.000 0.299 77 R C -1.132 174.865 176.300 -0.504 0.000 1.027 77 R CA -0.374 55.507 56.100 -0.364 0.000 0.958 77 R CB 0.981 30.829 30.300 -0.754 0.000 1.047 77 R HN 0.451 nan 8.270 nan 0.000 0.468 78 Y N 0.386 120.532 120.300 -0.257 0.000 2.425 78 Y HA 0.345 4.895 4.550 0.000 0.000 0.344 78 Y C -0.236 175.409 175.900 -0.424 0.000 0.969 78 Y CA -0.977 56.932 58.100 -0.318 0.000 1.052 78 Y CB 2.109 40.358 38.460 -0.352 0.000 1.215 78 Y HN 0.206 nan 8.280 nan 0.000 0.451 79 V N 4.891 124.588 119.914 -0.362 0.000 2.357 79 V HA 0.361 4.481 4.120 0.000 0.000 0.284 79 V C -0.411 175.409 176.094 -0.456 0.000 1.018 79 V CA -0.659 61.342 62.300 -0.498 0.000 0.841 79 V CB 0.489 32.027 31.823 -0.474 0.000 0.991 79 V HN 0.748 nan 8.190 nan 0.000 0.437 80 H N 3.143 122.132 119.070 -0.134 0.000 2.651 80 H HA 0.708 5.264 4.556 0.000 0.000 0.353 80 H C -0.897 174.375 175.328 -0.093 0.000 1.178 80 H CA -0.729 55.272 56.048 -0.079 0.000 1.224 80 H CB 2.462 32.205 29.762 -0.032 0.000 1.702 80 H HN 0.353 nan 8.280 nan 0.000 0.550 81 V N 2.962 122.924 119.914 0.079 0.000 2.419 81 V HA 0.208 4.328 4.120 0.000 0.000 0.287 81 V C -0.047 176.065 176.094 0.030 0.000 1.017 81 V CA -0.947 61.368 62.300 0.026 0.000 0.844 81 V CB 1.164 32.980 31.823 -0.012 0.000 1.011 81 V HN 0.509 nan 8.190 nan 0.000 0.429 82 R N 5.938 126.458 120.500 0.034 0.000 2.248 82 R HA 0.326 4.666 4.340 0.000 0.000 0.337 82 R C -2.152 174.158 176.300 0.017 0.000 1.106 82 R CA -2.330 53.780 56.100 0.017 0.000 0.959 82 R CB 0.498 30.810 30.300 0.020 0.000 1.075 82 R HN 0.436 nan 8.270 nan 0.000 0.480 83 P HA -0.196 nan 4.420 nan 0.000 0.277 83 P C 1.297 178.605 177.300 0.013 0.000 1.309 83 P CA -0.409 62.697 63.100 0.011 0.000 0.908 83 P CB 0.605 32.308 31.700 0.005 0.000 1.178 84 L N -1.453 119.778 121.223 0.013 0.000 2.149 84 L HA -0.267 4.073 4.340 0.000 0.000 0.223 84 L C 0.957 177.834 176.870 0.013 0.000 1.089 84 L CA 2.997 57.845 54.840 0.013 0.000 0.800 84 L CB -1.677 40.388 42.059 0.011 0.000 0.897 84 L HN 0.424 nan 8.230 nan 0.000 0.443 85 A N 0.000 122.825 122.820 0.009 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.041 52.037 0.007 0.000 0.836 85 A CB 0.000 19.001 19.000 0.002 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486