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 3aoh_1_J DATA FIRST_RESID 3 DATA SEQUENCE EPGIDKLFGM VDSKYRLTVV VAKRAQQLLR HGFKNTVLEP EERPKMQTLE DATA SEQUENCE GLFDDPNAVT WAMKELLTGR LVFGENLVPE DRLQKEMERL YP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.593 176.600 -0.011 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 3 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 4 P HA 0.177 nan 4.420 nan 0.000 0.264 4 P C 0.442 177.722 177.300 -0.034 0.000 1.229 4 P CA 0.742 63.830 63.100 -0.019 0.000 0.780 4 P CB 0.125 31.814 31.700 -0.018 0.000 0.808 5 G N 3.757 112.543 108.800 -0.023 0.000 2.416 5 G HA2 -0.334 3.626 3.960 0.000 0.000 0.301 5 G HA3 -0.334 3.626 3.960 0.000 0.000 0.301 5 G C 0.965 175.828 174.900 -0.062 0.000 0.985 5 G CA 0.214 45.298 45.100 -0.026 0.000 0.934 5 G HN 0.560 nan 8.290 nan 0.000 0.513 6 I N -0.000 120.517 120.570 -0.087 0.000 2.335 6 I HA -0.108 4.062 4.170 0.000 0.000 0.251 6 I C 2.117 178.120 176.117 -0.189 0.000 1.129 6 I CA 1.998 63.156 61.300 -0.236 0.000 1.402 6 I CB -0.152 37.710 38.000 -0.229 0.000 1.069 6 I HN 0.359 nan 8.210 nan 0.000 0.424 7 D N 0.497 120.923 120.400 0.043 0.000 2.104 7 D HA -0.214 4.426 4.640 0.000 0.000 0.194 7 D C 2.125 178.479 176.300 0.089 0.000 0.994 7 D CA 1.399 55.497 54.000 0.164 0.000 0.830 7 D CB -0.031 40.838 40.800 0.115 0.000 0.959 7 D HN 0.441 nan 8.370 nan 0.000 0.452 8 K N 0.465 120.878 120.400 0.022 0.000 2.020 8 K HA -0.163 4.157 4.320 0.000 0.000 0.212 8 K C 2.437 179.032 176.600 -0.008 0.000 1.050 8 K CA 0.770 57.064 56.287 0.011 0.000 0.929 8 K CB -0.333 32.164 32.500 -0.005 0.000 0.714 8 K HN 0.099 nan 8.250 nan 0.000 0.443 9 L N 0.158 121.330 121.223 -0.084 0.000 1.971 9 L HA -0.216 4.125 4.340 0.000 0.000 0.215 9 L C 2.376 179.183 176.870 -0.105 0.000 1.072 9 L CA 1.644 56.394 54.840 -0.151 0.000 0.758 9 L CB -0.489 41.393 42.059 -0.295 0.000 0.889 9 L HN 0.144 nan 8.230 nan 0.000 0.433 10 F N -0.490 119.437 119.950 -0.039 0.000 2.184 10 F HA -0.272 4.255 4.527 -0.000 0.000 0.301 10 F C 2.381 178.148 175.800 -0.056 0.000 1.076 10 F CA 0.856 58.823 58.000 -0.055 0.000 1.295 10 F CB -0.748 38.224 39.000 -0.046 0.000 1.026 10 F HN 0.182 nan 8.300 nan 0.000 0.494 11 G N -0.453 108.433 108.800 0.144 0.000 2.443 11 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 11 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 11 G C 1.478 176.405 174.900 0.045 0.000 1.131 11 G CA 0.397 45.543 45.100 0.077 0.000 0.775 11 G HN 0.250 nan 8.290 nan 0.000 0.547 12 M N 0.589 120.202 119.600 0.021 0.000 2.659 12 M HA 0.131 4.612 4.480 0.000 0.000 0.243 12 M C -0.159 176.079 176.300 -0.102 0.000 1.111 12 M CA 0.527 55.828 55.300 0.002 0.000 1.070 12 M CB 0.077 32.679 32.600 0.004 0.000 1.525 12 M HN -0.044 nan 8.290 nan 0.000 0.517 13 V N -0.224 119.638 119.914 -0.087 0.000 2.823 13 V HA 0.160 4.280 4.120 0.000 0.000 0.312 13 V C 0.776 176.842 176.094 -0.047 0.000 1.072 13 V CA -0.979 61.246 62.300 -0.126 0.000 0.937 13 V CB 1.851 33.586 31.823 -0.146 0.000 1.013 13 V HN 0.251 nan 8.190 nan 0.000 0.430 14 D N 0.895 121.269 120.400 -0.044 0.000 2.219 14 D HA -0.074 4.566 4.640 0.000 0.000 0.205 14 D C 0.814 177.085 176.300 -0.048 0.000 0.970 14 D CA 1.117 55.102 54.000 -0.026 0.000 0.851 14 D CB 0.612 41.407 40.800 -0.010 0.000 0.943 14 D HN 0.484 nan 8.370 nan 0.000 0.488 15 S N -0.836 114.827 115.700 -0.060 0.000 2.536 15 S HA 0.275 4.745 4.470 0.000 0.000 0.271 15 S C 0.425 174.958 174.600 -0.111 0.000 1.134 15 S CA -0.792 57.340 58.200 -0.112 0.000 0.897 15 S CB 2.540 65.677 63.200 -0.106 0.000 1.094 15 S HN 0.073 nan 8.310 nan 0.000 0.473 16 K N 2.822 123.086 120.400 -0.227 0.000 1.998 16 K HA -0.239 4.081 4.320 0.000 0.000 0.228 16 K C 1.040 177.664 176.600 0.040 0.000 1.053 16 K CA 2.760 58.963 56.287 -0.139 0.000 0.988 16 K CB -0.732 31.480 32.500 -0.480 0.000 0.735 16 K HN 0.745 nan 8.250 nan 0.000 0.448 17 Y N 0.584 120.918 120.300 0.056 0.000 2.228 17 Y HA -0.240 4.310 4.550 0.000 0.000 0.285 17 Y C 2.594 178.508 175.900 0.023 0.000 1.178 17 Y CA 1.698 59.823 58.100 0.041 0.000 1.202 17 Y CB -0.936 37.537 38.460 0.021 0.000 0.974 17 Y HN 0.296 nan 8.280 nan 0.000 0.527 18 R N 0.050 120.629 120.500 0.131 0.000 2.081 18 R HA -0.159 4.181 4.340 0.000 0.000 0.235 18 R C 2.203 178.506 176.300 0.005 0.000 1.131 18 R CA 1.115 57.244 56.100 0.049 0.000 0.960 18 R CB -0.548 29.745 30.300 -0.011 0.000 0.856 18 R HN 0.306 nan 8.270 nan 0.000 0.436 19 L N 0.954 122.177 121.223 0.000 0.000 2.021 19 L HA -0.213 4.127 4.340 0.000 0.000 0.215 19 L C 1.859 178.722 176.870 -0.011 0.000 1.074 19 L CA 2.236 57.047 54.840 -0.048 0.000 0.760 19 L CB -1.121 40.917 42.059 -0.035 0.000 0.889 19 L HN 0.215 nan 8.230 nan 0.000 0.433 20 T N -0.733 113.857 114.554 0.059 0.000 2.580 20 T HA -0.227 4.123 4.350 0.000 0.000 0.265 20 T C 1.961 176.685 174.700 0.040 0.000 1.063 20 T CA 2.309 64.446 62.100 0.062 0.000 1.170 20 T CB -0.565 68.368 68.868 0.108 0.000 0.863 20 T HN 0.244 nan 8.240 nan 0.000 0.418 21 V N 1.312 121.254 119.914 0.047 0.000 2.250 21 V HA -0.220 3.900 4.120 0.000 0.000 0.250 21 V C 2.651 178.764 176.094 0.031 0.000 1.060 21 V CA 1.896 64.219 62.300 0.038 0.000 1.030 21 V CB -1.066 30.783 31.823 0.042 0.000 0.643 21 V HN 0.333 nan 8.190 nan 0.000 0.445 22 V N -0.373 119.550 119.914 0.015 0.000 2.237 22 V HA -0.245 3.875 4.120 0.000 0.000 0.245 22 V C 2.425 178.539 176.094 0.033 0.000 1.046 22 V CA 2.107 64.421 62.300 0.024 0.000 1.007 22 V CB -0.687 31.119 31.823 -0.027 0.000 0.638 22 V HN 0.403 nan 8.190 nan 0.000 0.445 23 V N 0.413 120.336 119.914 0.014 0.000 2.317 23 V HA -0.340 3.780 4.120 0.000 0.000 0.251 23 V C 2.666 178.784 176.094 0.039 0.000 1.065 23 V CA 2.288 64.602 62.300 0.024 0.000 1.049 23 V CB -1.369 30.456 31.823 0.004 0.000 0.651 23 V HN 0.579 nan 8.190 nan 0.000 0.450 24 A N 0.040 122.881 122.820 0.035 0.000 1.828 24 A HA -0.242 4.078 4.320 0.000 0.000 0.215 24 A C 2.244 179.852 177.584 0.040 0.000 1.203 24 A CA 2.082 54.141 52.037 0.037 0.000 0.614 24 A CB -0.632 18.387 19.000 0.031 0.000 0.844 24 A HN 0.515 nan 8.150 nan 0.000 0.445 25 K N -0.925 119.500 120.400 0.041 0.000 2.189 25 K HA -0.265 4.055 4.320 0.000 0.000 0.207 25 K C 2.204 178.833 176.600 0.048 0.000 1.046 25 K CA 1.802 58.116 56.287 0.045 0.000 0.928 25 K CB -0.219 32.310 32.500 0.049 0.000 0.720 25 K HN 0.333 nan 8.250 nan 0.000 0.458 26 R N 1.248 121.777 120.500 0.050 0.000 2.115 26 R HA -0.017 4.323 4.340 0.000 0.000 0.226 26 R C 1.919 178.244 176.300 0.041 0.000 1.100 26 R CA 1.587 57.714 56.100 0.046 0.000 0.980 26 R CB -0.598 29.737 30.300 0.058 0.000 0.875 26 R HN 0.200 nan 8.270 nan 0.000 0.445 27 A N 0.039 122.891 122.820 0.053 0.000 1.968 27 A HA -0.112 4.208 4.320 0.000 0.000 0.217 27 A C 2.031 179.644 177.584 0.050 0.000 1.169 27 A CA 1.173 53.248 52.037 0.063 0.000 0.638 27 A CB -0.338 18.702 19.000 0.068 0.000 0.812 27 A HN 0.490 nan 8.150 nan 0.000 0.446 28 Q N -0.517 119.308 119.800 0.042 0.000 2.016 28 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 28 Q C 2.210 178.236 176.000 0.044 0.000 0.978 28 Q CA 1.695 57.518 55.803 0.035 0.000 0.833 28 Q CB -0.221 28.537 28.738 0.034 0.000 0.895 28 Q HN 0.764 nan 8.270 nan 0.000 0.427 29 Q N 0.116 119.959 119.800 0.071 0.000 2.297 29 Q HA -0.177 4.163 4.340 0.000 0.000 0.208 29 Q C 1.905 177.929 176.000 0.040 0.000 0.981 29 Q CA 0.664 56.551 55.803 0.141 0.000 0.876 29 Q CB -0.042 28.738 28.738 0.071 0.000 0.921 29 Q HN 0.230 nan 8.270 nan 0.000 0.446 30 L N -0.308 120.898 121.223 -0.029 0.000 2.056 30 L HA -0.185 4.155 4.340 0.000 0.000 0.207 30 L C 1.738 178.589 176.870 -0.032 0.000 1.078 30 L CA 1.594 56.334 54.840 -0.166 0.000 0.749 30 L CB -0.185 41.787 42.059 -0.144 0.000 0.901 30 L HN 0.217 nan 8.230 nan 0.000 0.433 31 L N -2.571 118.713 121.223 0.101 0.000 2.286 31 L HA 0.133 4.473 4.340 0.000 0.000 0.203 31 L C 2.407 179.284 176.870 0.012 0.000 1.068 31 L CA 0.846 55.765 54.840 0.132 0.000 0.811 31 L CB -1.178 40.921 42.059 0.066 0.000 0.989 31 L HN -0.017 nan 8.230 nan 0.000 0.467 32 R N 0.170 120.633 120.500 -0.061 0.000 2.113 32 R HA -0.168 4.172 4.340 0.000 0.000 0.231 32 R C 1.805 177.945 176.300 -0.267 0.000 1.129 32 R CA 1.864 57.837 56.100 -0.212 0.000 0.915 32 R CB -0.414 29.672 30.300 -0.357 0.000 0.837 32 R HN 0.458 nan 8.270 nan 0.000 0.430 33 H N -0.086 118.964 119.070 -0.033 0.000 2.612 33 H HA 0.198 4.754 4.556 0.000 0.000 0.285 33 H C 0.522 175.827 175.328 -0.039 0.000 1.066 33 H CA 0.728 56.757 56.048 -0.032 0.000 1.180 33 H CB -0.457 29.261 29.762 -0.074 0.000 1.312 33 H HN 0.589 nan 8.280 nan 0.000 0.606 34 G N 0.428 109.250 108.800 0.037 0.000 2.675 34 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 34 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 34 G C -0.415 174.508 174.900 0.039 0.000 1.215 34 G CA -0.647 44.487 45.100 0.055 0.000 0.777 34 G HN 0.283 nan 8.290 nan 0.000 0.638 35 F N 0.765 120.667 119.950 -0.081 0.000 2.693 35 F HA 0.345 4.872 4.527 0.000 0.000 0.303 35 F C 2.047 177.800 175.800 -0.079 0.000 1.143 35 F CA 0.201 58.115 58.000 -0.143 0.000 1.389 35 F CB 0.345 39.212 39.000 -0.223 0.000 1.060 35 F HN 0.314 nan 8.300 nan 0.000 0.535 36 K N -0.084 120.284 120.400 -0.054 0.000 2.372 36 K HA 0.176 4.496 4.320 0.000 0.000 0.200 36 K C 0.189 176.737 176.600 -0.087 0.000 1.022 36 K CA 0.111 56.394 56.287 -0.006 0.000 1.125 36 K CB -0.267 32.291 32.500 0.096 0.000 0.855 36 K HN 0.352 nan 8.250 nan 0.000 0.524 37 N N 2.132 120.662 118.700 -0.284 0.000 2.878 37 N HA -0.040 4.700 4.740 0.000 0.000 0.282 37 N C 0.132 175.483 175.510 -0.265 0.000 1.284 37 N CA 0.166 52.941 53.050 -0.458 0.000 1.053 37 N CB 0.374 38.464 38.487 -0.661 0.000 1.382 37 N HN 0.076 nan 8.380 nan 0.000 0.529 38 T N -1.516 112.971 114.554 -0.112 0.000 2.922 38 T HA 0.356 4.706 4.350 0.000 0.000 0.281 38 T C 0.951 175.651 174.700 0.001 0.000 1.005 38 T CA -0.624 61.460 62.100 -0.027 0.000 0.982 38 T CB 1.700 70.621 68.868 0.089 0.000 1.158 38 T HN -0.027 nan 8.240 nan 0.000 0.566 39 V N 0.155 120.069 119.914 -0.000 0.000 3.382 39 V HA 0.385 4.505 4.120 0.000 0.000 0.296 39 V C 0.304 176.384 176.094 -0.024 0.000 1.529 39 V CA 0.225 62.523 62.300 -0.003 0.000 1.048 39 V CB -0.148 31.674 31.823 -0.003 0.000 0.878 39 V HN 0.673 nan 8.190 nan 0.000 0.442 40 L N -1.284 119.910 121.223 -0.047 0.000 3.289 40 L HA 0.624 4.964 4.340 0.000 0.000 0.291 40 L C 1.718 178.517 176.870 -0.119 0.000 1.279 40 L CA 0.410 55.202 54.840 -0.080 0.000 1.025 40 L CB 0.183 42.185 42.059 -0.095 0.000 1.413 40 L HN 0.126 nan 8.230 nan 0.000 0.593 41 E N 0.591 120.734 120.200 -0.095 0.000 2.110 41 E HA -0.078 4.272 4.350 0.000 0.000 0.193 41 E C -0.903 175.607 176.600 -0.149 0.000 0.988 41 E CA 1.232 57.560 56.400 -0.120 0.000 0.804 41 E CB -2.084 27.594 29.700 -0.036 0.000 0.745 41 E HN 0.399 nan 8.360 nan 0.000 0.458 42 P HA -0.144 nan 4.420 nan 0.000 0.205 42 P C 0.132 177.351 177.300 -0.135 0.000 1.046 42 P CA 1.652 64.689 63.100 -0.104 0.000 0.968 42 P CB -0.010 31.648 31.700 -0.070 0.000 0.753 43 E N -2.008 118.124 120.200 -0.113 0.000 2.256 43 E HA 0.250 4.600 4.350 0.000 0.000 0.267 43 E C -0.401 176.134 176.600 -0.108 0.000 0.892 43 E CA -0.562 55.774 56.400 -0.107 0.000 0.775 43 E CB 1.209 30.867 29.700 -0.070 0.000 1.207 43 E HN -0.040 nan 8.360 nan 0.000 0.420 44 E N 0.764 120.906 120.200 -0.098 0.000 3.070 44 E HA -0.232 4.118 4.350 0.000 0.000 0.285 44 E C -0.648 175.877 176.600 -0.125 0.000 0.972 44 E CA 0.513 56.864 56.400 -0.082 0.000 0.915 44 E CB -0.860 28.799 29.700 -0.069 0.000 1.466 44 E HN 0.431 nan 8.360 nan 0.000 0.432 45 R N 0.614 121.007 120.500 -0.177 0.000 2.543 45 R HA 0.273 4.613 4.340 0.000 0.000 0.277 45 R C -1.969 174.226 176.300 -0.175 0.000 1.074 45 R CA -1.168 54.768 56.100 -0.272 0.000 1.076 45 R CB 0.398 30.498 30.300 -0.333 0.000 0.993 45 R HN -0.180 nan 8.270 nan 0.000 0.459 46 P HA -0.129 nan 4.420 nan 0.000 0.271 46 P C -1.249 176.106 177.300 0.091 0.000 1.197 46 P CA 0.735 63.735 63.100 -0.167 0.000 0.777 46 P CB 0.331 31.800 31.700 -0.385 0.000 0.827 47 K N 0.264 120.717 120.400 0.087 0.000 2.532 47 K HA 0.780 5.100 4.320 0.000 0.000 0.265 47 K C -1.018 175.583 176.600 0.002 0.000 0.948 47 K CA -1.085 55.239 56.287 0.062 0.000 0.842 47 K CB 1.842 34.393 32.500 0.084 0.000 1.392 47 K HN 0.184 nan 8.250 nan 0.000 0.436 48 M N 0.850 120.407 119.600 -0.071 0.000 2.777 48 M HA 0.256 4.736 4.480 0.000 0.000 0.307 48 M C 0.058 176.315 176.300 -0.071 0.000 1.228 48 M CA -0.129 55.140 55.300 -0.052 0.000 0.871 48 M CB 2.145 34.717 32.600 -0.046 0.000 1.721 48 M HN 0.718 nan 8.290 nan 0.000 0.487 49 Q N -0.754 119.018 119.800 -0.046 0.000 2.376 49 Q HA 0.063 4.403 4.340 0.000 0.000 0.206 49 Q C 0.849 176.823 176.000 -0.043 0.000 0.921 49 Q CA 1.238 57.017 55.803 -0.041 0.000 0.911 49 Q CB 0.271 28.995 28.738 -0.023 0.000 1.032 49 Q HN 0.890 nan 8.270 nan 0.000 0.510 50 T N 1.104 115.630 114.554 -0.046 0.000 2.939 50 T HA 0.084 4.434 4.350 0.000 0.000 0.254 50 T C 0.424 175.095 174.700 -0.050 0.000 1.041 50 T CA 0.528 62.604 62.100 -0.040 0.000 1.142 50 T CB 0.134 68.981 68.868 -0.034 0.000 0.874 50 T HN 0.181 nan 8.240 nan 0.000 0.452 51 L N -0.596 120.584 121.223 -0.072 0.000 2.476 51 L HA 0.594 4.934 4.340 0.000 0.000 0.269 51 L C -0.106 176.667 176.870 -0.162 0.000 0.965 51 L CA -0.737 54.049 54.840 -0.089 0.000 0.845 51 L CB 1.653 43.669 42.059 -0.072 0.000 1.259 51 L HN -0.285 nan 8.230 nan 0.000 0.403 52 E N 3.044 123.112 120.200 -0.219 0.000 2.413 52 E HA -0.080 4.270 4.350 0.000 0.000 0.210 52 E C 1.505 177.646 176.600 -0.765 0.000 1.273 52 E CA 0.832 56.964 56.400 -0.447 0.000 1.009 52 E CB -0.352 29.090 29.700 -0.430 0.000 1.008 52 E HN 0.969 nan 8.360 nan 0.000 0.543 53 G N 0.520 109.083 108.800 -0.394 0.000 2.708 53 G HA2 -0.174 3.786 3.960 0.000 0.000 0.210 53 G HA3 -0.174 3.786 3.960 0.000 0.000 0.210 53 G C 1.313 176.114 174.900 -0.165 0.000 1.141 53 G CA -0.256 44.680 45.100 -0.273 0.000 0.788 53 G HN 0.359 nan 8.290 nan 0.000 0.531 54 L N -0.365 120.742 121.223 -0.192 0.000 2.549 54 L HA 0.104 4.444 4.340 0.000 0.000 0.230 54 L C 2.076 179.195 176.870 0.416 0.000 1.162 54 L CA 0.428 55.329 54.840 0.101 0.000 0.834 54 L CB -0.245 41.888 42.059 0.123 0.000 0.947 54 L HN 0.372 nan 8.230 nan 0.000 0.452 55 F N -0.771 119.324 119.950 0.242 0.000 2.269 55 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 55 F C 2.063 178.111 175.800 0.412 0.000 1.082 55 F CA 0.372 58.557 58.000 0.308 0.000 1.360 55 F CB -0.029 39.074 39.000 0.171 0.000 1.041 55 F HN 0.270 nan 8.300 nan 0.000 0.512 56 D N -0.797 119.848 120.400 0.408 0.000 2.414 56 D HA -0.044 4.596 4.640 0.000 0.000 0.237 56 D C 0.363 176.618 176.300 -0.075 0.000 0.975 56 D CA 1.153 55.286 54.000 0.220 0.000 0.917 56 D CB 0.143 41.015 40.800 0.119 0.000 1.061 56 D HN 0.275 nan 8.370 nan 0.000 0.480 57 D N 0.224 120.505 120.400 -0.199 0.000 2.634 57 D HA 0.167 4.807 4.640 0.000 0.000 0.236 57 D C -2.612 173.459 176.300 -0.381 0.000 1.323 57 D CA -0.849 52.789 54.000 -0.603 0.000 0.884 57 D CB 1.505 41.913 40.800 -0.654 0.000 1.496 57 D HN -0.057 nan 8.370 nan 0.000 0.525 58 P HA 0.261 nan 4.420 nan 0.000 0.261 58 P C -0.475 176.749 177.300 -0.126 0.000 1.243 58 P CA -0.139 62.913 63.100 -0.081 0.000 0.753 58 P CB 0.416 32.191 31.700 0.125 0.000 1.644 59 N N -1.132 117.581 118.700 0.021 0.000 2.443 59 N HA 0.426 5.166 4.740 0.000 0.000 0.295 59 N C 0.317 175.857 175.510 0.050 0.000 1.076 59 N CA -0.130 52.938 53.050 0.029 0.000 0.919 59 N CB 1.296 39.844 38.487 0.102 0.000 1.176 59 N HN 0.122 nan 8.380 nan 0.000 0.487 60 A N 2.458 125.293 122.820 0.024 0.000 1.861 60 A HA -0.038 4.282 4.320 0.000 0.000 0.212 60 A C 2.063 179.767 177.584 0.199 0.000 1.199 60 A CA 1.681 53.781 52.037 0.106 0.000 0.613 60 A CB -1.284 17.776 19.000 0.101 0.000 0.846 60 A HN 0.738 nan 8.150 nan 0.000 0.446 61 V N -1.722 118.274 119.914 0.138 0.000 2.370 61 V HA -0.272 3.848 4.120 0.000 0.000 0.252 61 V C 2.104 178.302 176.094 0.172 0.000 1.068 61 V CA 2.952 65.328 62.300 0.127 0.000 1.061 61 V CB -2.068 29.802 31.823 0.078 0.000 0.656 61 V HN 0.439 nan 8.190 nan 0.000 0.455 62 T N -0.445 114.246 114.554 0.228 0.000 2.607 62 T HA -0.234 4.116 4.350 0.000 0.000 0.267 62 T C 1.380 176.254 174.700 0.290 0.000 1.049 62 T CA 2.622 64.872 62.100 0.250 0.000 1.162 62 T CB -0.501 68.573 68.868 0.344 0.000 0.863 62 T HN 0.741 nan 8.240 nan 0.000 0.424 63 W N 1.383 122.735 121.300 0.088 0.000 2.332 63 W HA 0.041 4.701 4.660 0.000 0.000 0.321 63 W C 2.871 179.404 176.519 0.024 0.000 1.219 63 W CA 0.625 58.011 57.345 0.069 0.000 1.277 63 W CB -1.556 27.966 29.460 0.103 0.000 1.161 63 W HN 0.303 nan 8.180 nan 0.000 0.476 64 A N 0.265 123.247 122.820 0.270 0.000 1.882 64 A HA -0.355 3.965 4.320 0.000 0.000 0.220 64 A C 1.964 179.603 177.584 0.091 0.000 1.253 64 A CA 3.258 55.380 52.037 0.141 0.000 0.664 64 A CB -1.208 17.856 19.000 0.108 0.000 0.838 64 A HN 0.317 nan 8.150 nan 0.000 0.460 65 M N -1.561 118.081 119.600 0.071 0.000 2.108 65 M HA -0.167 4.313 4.480 0.000 0.000 0.261 65 M C 2.178 178.486 176.300 0.013 0.000 1.066 65 M CA 2.129 57.442 55.300 0.023 0.000 1.107 65 M CB -0.284 32.313 32.600 -0.005 0.000 1.356 65 M HN 0.311 nan 8.290 nan 0.000 0.406 66 K N 0.405 120.813 120.400 0.013 0.000 2.152 66 K HA -0.135 4.185 4.320 0.000 0.000 0.206 66 K C 1.779 178.363 176.600 -0.028 0.000 1.048 66 K CA 1.357 57.625 56.287 -0.032 0.000 0.933 66 K CB -0.061 32.381 32.500 -0.097 0.000 0.721 66 K HN 0.391 nan 8.250 nan 0.000 0.447 67 E N -0.431 119.771 120.200 0.004 0.000 2.033 67 E HA -0.123 4.227 4.350 0.000 0.000 0.189 67 E C 1.770 178.387 176.600 0.029 0.000 0.979 67 E CA 0.870 57.277 56.400 0.011 0.000 0.802 67 E CB -0.105 29.617 29.700 0.037 0.000 0.763 67 E HN 0.104 nan 8.360 nan 0.000 0.449 68 L N 1.088 122.342 121.223 0.050 0.000 2.189 68 L HA -0.175 4.165 4.340 0.000 0.000 0.214 68 L C 2.389 179.297 176.870 0.062 0.000 1.097 68 L CA 1.103 55.992 54.840 0.082 0.000 0.764 68 L CB -0.766 41.334 42.059 0.069 0.000 0.900 68 L HN 0.130 nan 8.230 nan 0.000 0.436 69 L N -1.411 119.825 121.223 0.022 0.000 2.362 69 L HA -0.075 4.265 4.340 0.000 0.000 0.219 69 L C 0.455 177.334 176.870 0.015 0.000 1.134 69 L CA 0.589 55.434 54.840 0.009 0.000 0.807 69 L CB -0.077 41.974 42.059 -0.013 0.000 0.927 69 L HN 0.225 nan 8.230 nan 0.000 0.447 70 T N -1.365 113.198 114.554 0.015 0.000 2.925 70 T HA 0.378 4.728 4.350 0.000 0.000 0.285 70 T C 0.641 175.351 174.700 0.017 0.000 1.021 70 T CA -0.183 61.921 62.100 0.007 0.000 1.042 70 T CB 1.580 70.442 68.868 -0.010 0.000 1.037 70 T HN 0.131 nan 8.240 nan 0.000 0.481 71 G N 1.236 110.040 108.800 0.007 0.000 3.392 71 G HA2 0.049 4.009 3.960 0.000 0.000 0.247 71 G HA3 0.049 4.009 3.960 0.000 0.000 0.247 71 G C 1.107 175.991 174.900 -0.027 0.000 1.161 71 G CA -0.390 44.707 45.100 -0.005 0.000 1.739 71 G HN 0.483 nan 8.290 nan 0.000 0.619 72 R N -0.708 119.779 120.500 -0.021 0.000 2.103 72 R HA 0.177 4.517 4.340 0.000 0.000 0.212 72 R C 0.230 176.501 176.300 -0.049 0.000 1.107 72 R CA -0.098 55.984 56.100 -0.030 0.000 1.025 72 R CB -0.329 29.960 30.300 -0.018 0.000 0.929 72 R HN 0.266 nan 8.270 nan 0.000 0.456 73 L N 1.414 122.614 121.223 -0.039 0.000 2.399 73 L HA 0.240 4.580 4.340 0.000 0.000 0.266 73 L C -0.069 176.678 176.870 -0.206 0.000 1.114 73 L CA -0.404 54.400 54.840 -0.059 0.000 0.804 73 L CB 1.425 43.497 42.059 0.021 0.000 1.146 73 L HN -0.180 nan 8.230 nan 0.000 0.451 74 V N 1.253 121.018 119.914 -0.249 0.000 2.680 74 V HA 0.627 4.747 4.120 0.000 0.000 0.309 74 V C -0.784 175.099 176.094 -0.351 0.000 1.052 74 V CA -0.761 61.241 62.300 -0.496 0.000 0.908 74 V CB 1.479 33.123 31.823 -0.299 0.000 1.001 74 V HN 0.522 nan 8.190 nan 0.000 0.431 75 F N 0.653 120.607 119.950 0.007 0.000 2.556 75 F HA 1.021 5.548 4.527 -0.000 0.000 0.314 75 F C 0.182 175.989 175.800 0.012 0.000 1.106 75 F CA -1.298 56.708 58.000 0.010 0.000 0.911 75 F CB 1.784 40.792 39.000 0.013 0.000 1.190 75 F HN 0.803 nan 8.300 nan 0.000 0.448 76 G N 1.306 110.234 108.800 0.214 0.000 2.677 76 G HA2 0.370 4.330 3.960 0.000 0.000 0.291 76 G HA3 0.370 4.330 3.960 0.000 0.000 0.291 76 G C -0.406 174.557 174.900 0.105 0.000 1.435 76 G CA -0.643 44.547 45.100 0.149 0.000 0.826 76 G HN 0.508 nan 8.290 nan 0.000 0.491 77 E N -0.127 120.123 120.200 0.084 0.000 2.023 77 E HA -0.111 4.239 4.350 0.000 0.000 0.196 77 E C 0.410 177.039 176.600 0.048 0.000 1.003 77 E CA 1.244 57.680 56.400 0.061 0.000 0.809 77 E CB 0.163 29.892 29.700 0.050 0.000 0.755 77 E HN 0.362 nan 8.360 nan 0.000 0.449 78 N N -0.072 118.652 118.700 0.041 0.000 2.733 78 N HA 0.080 4.820 4.740 0.000 0.000 0.271 78 N C 0.214 175.739 175.510 0.024 0.000 1.720 78 N CA -0.066 53.003 53.050 0.030 0.000 0.803 78 N CB 0.534 39.036 38.487 0.024 0.000 1.208 78 N HN -0.022 nan 8.380 nan 0.000 0.498 79 L N 0.273 121.511 121.223 0.026 0.000 2.022 79 L HA 0.339 4.679 4.340 0.000 0.000 0.204 79 L C -0.038 176.836 176.870 0.007 0.000 1.076 79 L CA 1.639 56.487 54.840 0.013 0.000 0.749 79 L CB 0.166 42.231 42.059 0.010 0.000 0.903 79 L HN 0.052 nan 8.230 nan 0.000 0.439 80 V N 0.236 120.156 119.914 0.010 0.000 2.604 80 V HA 0.382 4.502 4.120 0.000 0.000 0.305 80 V C -2.176 173.924 176.094 0.010 0.000 1.043 80 V CA -1.536 60.768 62.300 0.006 0.000 0.888 80 V CB 1.157 32.981 31.823 0.002 0.000 0.995 80 V HN 0.174 nan 8.190 nan 0.000 0.429 81 P HA -0.002 nan 4.420 nan 0.000 0.251 81 P C 0.926 178.234 177.300 0.014 0.000 1.154 81 P CA 0.408 63.514 63.100 0.011 0.000 0.805 81 P CB 0.260 31.965 31.700 0.008 0.000 0.759 82 E N 3.095 123.305 120.200 0.017 0.000 2.571 82 E HA -0.345 4.005 4.350 0.000 0.000 0.249 82 E C 1.256 177.869 176.600 0.022 0.000 1.061 82 E CA 2.462 58.874 56.400 0.020 0.000 1.264 82 E CB -0.744 28.967 29.700 0.019 0.000 1.145 82 E HN 0.694 nan 8.360 nan 0.000 0.484 83 D N -0.377 120.035 120.400 0.020 0.000 2.277 83 D HA -0.069 4.571 4.640 0.000 0.000 0.209 83 D C 1.966 178.279 176.300 0.022 0.000 0.970 83 D CA 0.538 54.552 54.000 0.024 0.000 0.874 83 D CB -0.560 40.253 40.800 0.022 0.000 0.982 83 D HN 0.079 nan 8.370 nan 0.000 0.504 84 R N 0.211 120.720 120.500 0.016 0.000 2.200 84 R HA -0.013 4.327 4.340 0.000 0.000 0.234 84 R C 2.427 178.732 176.300 0.010 0.000 1.127 84 R CA 0.555 56.662 56.100 0.012 0.000 0.989 84 R CB -0.293 30.012 30.300 0.007 0.000 0.869 84 R HN 0.278 nan 8.270 nan 0.000 0.459 85 L N 0.734 121.963 121.223 0.009 0.000 2.044 85 L HA -0.196 4.144 4.340 0.000 0.000 0.205 85 L C 2.458 179.321 176.870 -0.011 0.000 1.075 85 L CA 1.555 56.392 54.840 -0.004 0.000 0.747 85 L CB -0.301 41.756 42.059 -0.003 0.000 0.903 85 L HN 0.300 nan 8.230 nan 0.000 0.435 86 Q N -0.339 119.476 119.800 0.023 0.000 2.297 86 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 86 Q C 1.999 178.046 176.000 0.078 0.000 0.962 86 Q CA 1.443 57.289 55.803 0.072 0.000 0.879 86 Q CB -0.232 28.574 28.738 0.114 0.000 0.947 86 Q HN 0.505 nan 8.270 nan 0.000 0.462 87 K N 0.543 120.971 120.400 0.047 0.000 2.044 87 K HA -0.086 4.234 4.320 0.000 0.000 0.204 87 K C 1.968 178.589 176.600 0.035 0.000 1.049 87 K CA 1.080 57.393 56.287 0.043 0.000 0.945 87 K CB 0.242 32.759 32.500 0.028 0.000 0.724 87 K HN 0.182 nan 8.250 nan 0.000 0.440 88 E N 0.519 120.730 120.200 0.017 0.000 2.153 88 E HA -0.211 4.139 4.350 0.000 0.000 0.194 88 E C 1.911 178.523 176.600 0.021 0.000 0.988 88 E CA 1.041 57.444 56.400 0.007 0.000 0.811 88 E CB -0.106 29.592 29.700 -0.003 0.000 0.746 88 E HN 0.285 nan 8.360 nan 0.000 0.466 89 M N 1.165 120.778 119.600 0.021 0.000 2.067 89 M HA -0.150 4.330 4.480 0.000 0.000 0.260 89 M C 1.798 178.220 176.300 0.202 0.000 1.069 89 M CA 1.633 56.970 55.300 0.061 0.000 1.117 89 M CB 0.005 32.406 32.600 -0.332 0.000 1.334 89 M HN -0.059 nan 8.290 nan 0.000 0.407 90 E N -0.798 119.513 120.200 0.186 0.000 2.153 90 E HA -0.231 4.119 4.350 0.000 0.000 0.194 90 E C 2.123 178.797 176.600 0.123 0.000 0.988 90 E CA 0.926 57.452 56.400 0.210 0.000 0.811 90 E CB -0.287 29.515 29.700 0.170 0.000 0.746 90 E HN 0.400 nan 8.360 nan 0.000 0.466 91 R N 0.964 121.502 120.500 0.063 0.000 2.075 91 R HA -0.094 4.246 4.340 0.000 0.000 0.232 91 R C 1.662 177.928 176.300 -0.057 0.000 1.126 91 R CA 1.091 57.195 56.100 0.006 0.000 0.963 91 R CB -0.118 30.176 30.300 -0.010 0.000 0.858 91 R HN 0.230 nan 8.270 nan 0.000 0.435 92 L N 0.394 121.533 121.223 -0.140 0.000 2.629 92 L HA 0.166 4.506 4.340 0.000 0.000 0.230 92 L C -0.426 176.042 176.870 -0.670 0.000 1.151 92 L CA -0.007 54.590 54.840 -0.405 0.000 0.924 92 L CB 0.160 41.891 42.059 -0.547 0.000 1.137 92 L HN 0.100 nan 8.230 nan 0.000 0.457 93 Y N -0.844 119.466 120.300 0.017 0.000 2.317 93 Y HA 0.364 4.914 4.550 0.000 0.000 0.325 93 Y C -2.159 173.767 175.900 0.043 0.000 1.066 93 Y CA -2.108 56.011 58.100 0.030 0.000 1.203 93 Y CB 1.003 39.486 38.460 0.038 0.000 1.127 93 Y HN -0.044 nan 8.280 nan 0.000 0.451 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.163 63.100 0.104 0.000 0.800 94 P CB 0.000 31.744 31.700 0.073 0.000 0.726