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 3ktb_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXKKIEIFDP AXCcPTGLcG TNINPELXRI AVVIESLKKQ GIIVTRHNLR DATA SEQUENCE DEPQVYVSNK TVNDFLQKHG ADALPITLVD GEIAVSQTYP TTKQXSEWTG DATA SEQUENCE VNLD 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.612 177.584 0.047 0.000 1.274 0 A CA 0.000 52.057 52.037 0.034 0.000 0.836 0 A CB 0.000 19.018 19.000 0.029 0.000 0.831 3 K N 2.629 122.987 120.400 -0.069 0.000 2.276 3 K HA 0.440 4.760 4.320 0.000 0.000 0.283 3 K C -0.709 175.829 176.600 -0.103 0.000 1.044 3 K CA -0.142 56.110 56.287 -0.058 0.000 0.944 3 K CB 0.447 32.922 32.500 -0.041 0.000 1.012 3 K HN 0.530 nan 8.250 nan 0.000 0.472 4 I N 2.941 123.474 120.570 -0.062 0.000 2.406 4 I HA 0.308 4.478 4.170 0.000 0.000 0.290 4 I C -0.540 175.558 176.117 -0.033 0.000 0.999 4 I CA -0.672 60.587 61.300 -0.069 0.000 1.124 4 I CB 1.840 39.854 38.000 0.024 0.000 1.289 4 I HN 0.741 nan 8.210 nan 0.000 0.441 5 E N 6.891 127.082 120.200 -0.015 0.000 2.224 5 E HA 0.570 4.920 4.350 0.000 0.000 0.265 5 E C -1.451 175.190 176.600 0.069 0.000 0.878 5 E CA -0.605 55.793 56.400 -0.003 0.000 0.759 5 E CB 1.889 31.634 29.700 0.074 0.000 1.164 5 E HN 0.519 nan 8.360 nan 0.000 0.414 6 I N 4.772 125.328 120.570 -0.024 0.000 2.354 6 I HA 0.300 4.470 4.170 0.000 0.000 0.292 6 I C -0.826 175.304 176.117 0.021 0.000 0.989 6 I CA -0.687 60.675 61.300 0.103 0.000 1.188 6 I CB 0.989 39.073 38.000 0.141 0.000 1.342 6 I HN 0.499 nan 8.210 nan 0.000 0.457 7 F N 4.535 124.531 119.950 0.076 0.000 2.332 7 F HA 0.306 4.833 4.527 0.000 0.000 0.368 7 F C 0.597 176.551 175.800 0.257 0.000 1.110 7 F CA -0.782 57.287 58.000 0.116 0.000 1.087 7 F CB 0.620 39.538 39.000 -0.136 0.000 1.235 7 F HN 0.419 nan 8.300 nan 0.000 0.470 8 D N 4.437 125.100 120.400 0.438 0.000 2.383 8 D HA 0.219 4.859 4.640 0.000 0.000 0.248 8 D C -2.161 174.337 176.300 0.330 0.000 1.170 8 D CA -1.058 53.156 54.000 0.356 0.000 0.977 8 D CB 0.927 41.909 40.800 0.303 0.000 1.120 8 D HN 0.134 nan 8.370 nan 0.000 0.481 9 P HA 0.080 nan 4.420 nan 0.000 0.272 9 P C -0.557 176.785 177.300 0.071 0.000 1.254 9 P CA -0.269 62.898 63.100 0.112 0.000 0.795 9 P CB 0.292 32.048 31.700 0.093 0.000 1.022 13 c N -2.243 116.369 118.600 0.020 0.000 3.312 13 c HA 0.568 5.138 4.570 0.000 0.000 0.332 13 c C -2.117 171.983 174.090 0.017 0.000 1.340 13 c CA -1.049 55.289 56.329 0.015 0.000 1.265 13 c CB 0.201 42.715 42.510 0.007 0.000 1.563 13 c HN 0.046 nan 8.230 nan 0.000 0.471 14 P HA -0.072 nan 4.420 nan 0.000 0.219 14 P C 1.420 178.717 177.300 -0.004 0.000 1.146 14 P CA 2.802 65.906 63.100 0.007 0.000 0.808 14 P CB 0.034 31.729 31.700 -0.008 0.000 0.779 15 T N -6.454 108.091 114.554 -0.014 0.000 3.022 15 T HA 0.341 4.691 4.350 0.000 0.000 0.250 15 T C 1.614 176.292 174.700 -0.035 0.000 1.060 15 T CA 0.527 62.604 62.100 -0.037 0.000 1.013 15 T CB -0.603 68.238 68.868 -0.044 0.000 0.982 15 T HN 0.192 nan 8.240 nan 0.000 0.508 16 G N 1.658 110.454 108.800 -0.007 0.000 2.168 16 G HA2 -0.226 3.735 3.960 0.000 0.000 0.263 16 G HA3 -0.226 3.735 3.960 0.000 0.000 0.263 16 G C 0.435 175.331 174.900 -0.007 0.000 0.977 16 G CA 0.458 45.561 45.100 0.004 0.000 0.659 16 G HN 0.594 nan 8.290 nan 0.000 0.533 17 L N 0.797 122.010 121.223 -0.017 0.000 2.848 17 L HA 0.165 4.505 4.340 0.000 0.000 0.240 17 L C 2.421 179.284 176.870 -0.010 0.000 1.232 17 L CA 0.028 54.857 54.840 -0.018 0.000 1.031 17 L CB -0.376 41.666 42.059 -0.029 0.000 1.338 17 L HN 0.507 nan 8.230 nan 0.000 0.509 18 c N -1.136 117.462 118.600 -0.004 0.000 2.543 18 c HA 0.173 4.743 4.570 0.000 0.000 0.281 18 c C 1.946 176.036 174.090 -0.001 0.000 1.276 18 c CA 0.016 56.344 56.329 -0.002 0.000 1.700 18 c CB -1.462 41.049 42.510 0.002 0.000 2.093 18 c HN 0.506 nan 8.230 nan 0.000 0.488 19 G N 1.046 109.847 108.800 0.002 0.000 2.583 19 G HA2 0.345 4.305 3.960 0.000 0.000 0.275 19 G HA3 0.345 4.305 3.960 0.000 0.000 0.275 19 G C 1.115 176.016 174.900 0.001 0.000 1.342 19 G CA 0.858 45.960 45.100 0.003 0.000 1.030 19 G HN 0.561 nan 8.290 nan 0.000 0.520 20 T N -1.787 112.768 114.554 0.002 0.000 2.942 20 T HA -0.026 4.324 4.350 0.000 0.000 0.265 20 T C 0.905 175.606 174.700 0.002 0.000 1.062 20 T CA 0.602 62.703 62.100 0.002 0.000 1.139 20 T CB -0.108 68.762 68.868 0.002 0.000 0.883 20 T HN 0.253 nan 8.240 nan 0.000 0.468 21 N N 1.785 120.487 118.700 0.004 0.000 2.408 21 N HA 0.337 5.077 4.740 0.000 0.000 0.257 21 N C -0.973 174.540 175.510 0.005 0.000 1.064 21 N CA -0.383 52.670 53.050 0.005 0.000 0.952 21 N CB 0.502 38.993 38.487 0.008 0.000 1.093 21 N HN 0.243 nan 8.380 nan 0.000 0.490 22 I N 1.969 122.540 120.570 0.002 0.000 2.297 22 I HA 0.126 4.296 4.170 0.000 0.000 0.291 22 I C 0.597 176.715 176.117 0.002 0.000 1.033 22 I CA -0.481 60.818 61.300 -0.002 0.000 1.253 22 I CB 0.257 38.253 38.000 -0.007 0.000 1.396 22 I HN 0.490 nan 8.210 nan 0.000 0.476 23 N N 9.350 128.052 118.700 0.005 0.000 2.452 23 N HA 0.083 4.823 4.740 0.000 0.000 0.266 23 N C -1.736 173.775 175.510 0.002 0.000 1.175 23 N CA -0.988 52.070 53.050 0.014 0.000 0.945 23 N CB 1.732 40.237 38.487 0.030 0.000 1.063 23 N HN 0.256 nan 8.380 nan 0.000 0.472 24 P HA -0.116 nan 4.420 nan 0.000 0.216 24 P C 0.880 178.178 177.300 -0.004 0.000 1.150 24 P CA 1.112 64.213 63.100 0.001 0.000 0.837 24 P CB 0.397 32.103 31.700 0.010 0.000 0.786 25 E N -0.533 119.678 120.200 0.018 0.000 2.072 25 E HA -0.031 4.319 4.350 0.000 0.000 0.191 25 E C 1.318 177.866 176.600 -0.087 0.000 0.985 25 E CA 0.384 56.800 56.400 0.027 0.000 0.801 25 E CB -0.601 29.180 29.700 0.136 0.000 0.750 25 E HN 0.285 nan 8.360 nan 0.000 0.452 29 I N 2.272 122.768 120.570 -0.123 0.000 2.315 29 I HA 0.051 4.221 4.170 0.000 0.000 0.248 29 I C 2.082 178.126 176.117 -0.121 0.000 1.117 29 I CA 1.994 63.214 61.300 -0.135 0.000 1.404 29 I CB -0.029 37.810 38.000 -0.267 0.000 1.071 29 I HN 0.423 nan 8.210 nan 0.000 0.419 30 A N -0.593 122.144 122.820 -0.138 0.000 1.930 30 A HA -0.127 4.193 4.320 0.000 0.000 0.217 30 A C 2.375 179.922 177.584 -0.061 0.000 1.175 30 A CA 1.911 53.890 52.037 -0.097 0.000 0.627 30 A CB -1.091 17.854 19.000 -0.093 0.000 0.815 30 A HN 0.288 nan 8.150 nan 0.000 0.443 31 V N -0.516 119.366 119.914 -0.054 0.000 2.358 31 V HA -0.211 3.909 4.120 0.000 0.000 0.246 31 V C 2.580 178.657 176.094 -0.030 0.000 1.047 31 V CA 1.866 64.144 62.300 -0.037 0.000 1.035 31 V CB -0.667 31.136 31.823 -0.033 0.000 0.658 31 V HN 0.368 nan 8.190 nan 0.000 0.452 32 V N 0.034 119.930 119.914 -0.030 0.000 2.255 32 V HA -0.307 3.813 4.120 0.000 0.000 0.247 32 V C 2.207 178.294 176.094 -0.012 0.000 1.051 32 V CA 2.511 64.801 62.300 -0.018 0.000 1.018 32 V CB -0.505 31.311 31.823 -0.011 0.000 0.641 32 V HN 0.447 nan 8.190 nan 0.000 0.445 33 I N -0.027 120.532 120.570 -0.019 0.000 2.264 33 I HA -0.268 3.903 4.170 0.000 0.000 0.248 33 I C 2.580 178.686 176.117 -0.019 0.000 1.111 33 I CA 1.908 63.198 61.300 -0.017 0.000 1.382 33 I CB -0.314 37.668 38.000 -0.030 0.000 1.060 33 I HN 0.380 nan 8.210 nan 0.000 0.418 34 E N 0.766 120.951 120.200 -0.024 0.000 2.107 34 E HA -0.138 4.212 4.350 0.000 0.000 0.191 34 E C 2.163 178.754 176.600 -0.015 0.000 0.982 34 E CA 1.434 57.821 56.400 -0.021 0.000 0.809 34 E CB -0.037 29.648 29.700 -0.024 0.000 0.756 34 E HN 0.257 nan 8.360 nan 0.000 0.459 35 S N 0.114 115.806 115.700 -0.014 0.000 2.348 35 S HA -0.107 4.363 4.470 0.000 0.000 0.221 35 S C 1.868 176.465 174.600 -0.005 0.000 1.033 35 S CA 1.275 59.469 58.200 -0.010 0.000 1.010 35 S CB -0.368 62.826 63.200 -0.009 0.000 0.891 35 S HN 0.279 nan 8.310 nan 0.000 0.442 36 L N 1.373 122.595 121.223 -0.002 0.000 2.042 36 L HA -0.155 4.186 4.340 0.000 0.000 0.210 36 L C 2.544 179.413 176.870 -0.001 0.000 1.076 36 L CA 1.379 56.222 54.840 0.004 0.000 0.749 36 L CB -0.480 41.587 42.059 0.013 0.000 0.893 36 L HN 0.294 nan 8.230 nan 0.000 0.432 37 K N 0.754 121.150 120.400 -0.006 0.000 2.063 37 K HA -0.220 4.100 4.320 0.000 0.000 0.208 37 K C 2.081 178.676 176.600 -0.008 0.000 1.048 37 K CA 1.472 57.754 56.287 -0.010 0.000 0.928 37 K CB 0.008 32.498 32.500 -0.015 0.000 0.713 37 K HN 0.164 nan 8.250 nan 0.000 0.442 38 K N 0.189 120.585 120.400 -0.008 0.000 2.360 38 K HA -0.147 4.173 4.320 0.000 0.000 0.201 38 K C 1.348 177.946 176.600 -0.004 0.000 1.046 38 K CA 1.237 57.520 56.287 -0.007 0.000 0.940 38 K CB 0.097 32.593 32.500 -0.007 0.000 0.748 38 K HN 0.370 nan 8.250 nan 0.000 0.465 39 Q N -0.841 118.958 119.800 -0.003 0.000 2.198 39 Q HA 0.113 4.453 4.340 0.000 0.000 0.209 39 Q C 0.390 176.390 176.000 0.000 0.000 0.848 39 Q CA 0.157 55.960 55.803 -0.000 0.000 0.974 39 Q CB 1.278 30.017 28.738 0.002 0.000 1.115 39 Q HN 0.416 nan 8.270 nan 0.000 0.494 40 G N 1.684 110.483 108.800 -0.002 0.000 2.160 40 G HA2 -0.276 3.685 3.960 0.000 0.000 0.251 40 G HA3 -0.276 3.685 3.960 0.000 0.000 0.251 40 G C 0.011 174.911 174.900 0.000 0.000 1.008 40 G CA 0.056 45.154 45.100 -0.002 0.000 0.724 40 G HN 0.357 nan 8.290 nan 0.000 0.514 41 I N 1.439 122.010 120.570 0.002 0.000 2.330 41 I HA 0.376 4.546 4.170 0.000 0.000 0.289 41 I C 0.130 176.247 176.117 0.001 0.000 1.001 41 I CA -1.041 60.262 61.300 0.006 0.000 1.193 41 I CB 1.188 39.197 38.000 0.016 0.000 1.345 41 I HN -0.113 nan 8.210 nan 0.000 0.461 42 I N 7.670 128.237 120.570 -0.005 0.000 2.312 42 I HA 0.253 4.423 4.170 0.000 0.000 0.290 42 I C -0.028 176.077 176.117 -0.021 0.000 1.008 42 I CA -0.597 60.693 61.300 -0.017 0.000 1.226 42 I CB 1.377 39.364 38.000 -0.023 0.000 1.371 42 I HN 0.142 nan 8.210 nan 0.000 0.468 43 V N 6.294 126.192 119.914 -0.025 0.000 2.333 43 V HA 0.242 4.362 4.120 0.000 0.000 0.274 43 V C 0.707 176.752 176.094 -0.083 0.000 1.028 43 V CA -0.565 61.716 62.300 -0.032 0.000 0.851 43 V CB 1.334 33.155 31.823 -0.003 0.000 1.000 43 V HN 0.871 nan 8.190 nan 0.000 0.456 44 T N 3.778 118.256 114.554 -0.127 0.000 2.889 44 T HA 0.679 5.030 4.350 0.000 0.000 0.291 44 T C -0.195 174.275 174.700 -0.383 0.000 0.995 44 T CA -0.810 61.148 62.100 -0.236 0.000 1.092 44 T CB 1.160 69.886 68.868 -0.237 0.000 0.954 44 T HN 0.823 nan 8.240 nan 0.000 0.506 45 R N 1.255 121.474 120.500 -0.468 0.000 2.795 45 R HA 0.599 4.939 4.340 0.000 0.000 0.275 45 R C -1.249 174.623 176.300 -0.713 0.000 0.981 45 R CA -1.069 54.733 56.100 -0.497 0.000 0.917 45 R CB 1.447 31.640 30.300 -0.178 0.000 1.202 45 R HN 0.714 nan 8.270 nan 0.000 0.469 46 H N 0.740 119.678 119.070 -0.221 0.000 2.679 46 H HA 0.361 4.917 4.556 0.000 0.000 0.367 46 H C -0.989 174.421 175.328 0.136 0.000 1.162 46 H CA -0.977 55.004 56.048 -0.112 0.000 1.181 46 H CB 2.256 31.799 29.762 -0.365 0.000 1.693 46 H HN 0.564 nan 8.280 nan 0.000 0.538 47 N N 1.980 120.876 118.700 0.327 0.000 2.399 47 N HA 0.022 4.762 4.740 0.000 0.000 0.280 47 N C 0.578 176.215 175.510 0.212 0.000 1.008 47 N CA -0.568 52.634 53.050 0.252 0.000 0.894 47 N CB 1.426 39.991 38.487 0.129 0.000 1.273 47 N HN 0.448 nan 8.380 nan 0.000 0.486 48 L N 4.492 125.695 121.223 -0.033 0.000 2.127 48 L HA 0.008 4.348 4.340 0.000 0.000 0.211 48 L C 2.194 178.954 176.870 -0.184 0.000 1.089 48 L CA 1.768 56.304 54.840 -0.506 0.000 0.757 48 L CB -0.383 41.269 42.059 -0.679 0.000 0.899 48 L HN 0.731 nan 8.230 nan 0.000 0.434 49 R N -0.981 119.481 120.500 -0.064 0.000 2.092 49 R HA -0.127 4.213 4.340 0.000 0.000 0.231 49 R C 1.462 177.767 176.300 0.007 0.000 1.119 49 R CA 1.754 57.840 56.100 -0.025 0.000 0.970 49 R CB -0.108 30.190 30.300 -0.004 0.000 0.864 49 R HN 0.428 nan 8.270 nan 0.000 0.440 50 D N -0.029 120.395 120.400 0.041 0.000 2.262 50 D HA -0.020 4.620 4.640 0.000 0.000 0.212 50 D C -0.028 176.320 176.300 0.080 0.000 0.964 50 D CA 0.867 54.901 54.000 0.057 0.000 0.875 50 D CB 0.359 41.197 40.800 0.064 0.000 0.996 50 D HN 0.358 nan 8.370 nan 0.000 0.497 51 E N 0.824 121.103 120.200 0.132 0.000 3.568 51 E HA 0.167 4.517 4.350 0.000 0.000 0.213 51 E C -2.025 174.702 176.600 0.212 0.000 1.197 51 E CA -1.363 55.132 56.400 0.157 0.000 1.126 51 E CB 1.662 31.471 29.700 0.182 0.000 1.285 51 E HN -0.021 nan 8.360 nan 0.000 0.418 52 P HA -0.304 nan 4.420 nan 0.000 0.216 52 P C 1.667 179.079 177.300 0.187 0.000 1.150 52 P CA 1.314 64.466 63.100 0.085 0.000 0.843 52 P CB 0.184 31.898 31.700 0.022 0.000 0.787 53 Q N -0.032 119.847 119.800 0.132 0.000 2.124 53 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 53 Q C 2.073 178.140 176.000 0.112 0.000 0.977 53 Q CA 1.512 57.375 55.803 0.100 0.000 0.850 53 Q CB -1.750 27.023 28.738 0.059 0.000 0.901 53 Q HN 0.183 nan 8.270 nan 0.000 0.429 54 V N 0.530 120.514 119.914 0.116 0.000 2.759 54 V HA -0.192 3.928 4.120 0.000 0.000 0.256 54 V C 1.487 177.627 176.094 0.077 0.000 1.080 54 V CA 1.175 63.484 62.300 0.015 0.000 1.101 54 V CB -0.651 31.028 31.823 -0.240 0.000 0.698 54 V HN 0.356 nan 8.190 nan 0.000 0.477 55 Y N -1.332 119.023 120.300 0.092 0.000 2.571 55 Y HA -0.021 4.529 4.550 0.000 0.000 0.294 55 Y C 2.122 178.033 175.900 0.018 0.000 1.141 55 Y CA 1.071 59.223 58.100 0.087 0.000 1.308 55 Y CB 0.165 38.689 38.460 0.107 0.000 1.002 55 Y HN 0.176 nan 8.280 nan 0.000 0.551 56 V N -1.501 118.501 119.914 0.146 0.000 2.690 56 V HA -0.138 3.982 4.120 0.000 0.000 0.240 56 V C 2.175 178.289 176.094 0.034 0.000 1.078 56 V CA 1.384 63.729 62.300 0.075 0.000 1.102 56 V CB -0.325 31.537 31.823 0.065 0.000 0.800 56 V HN 0.404 nan 8.190 nan 0.000 0.479 57 S N 0.393 116.112 115.700 0.032 0.000 2.447 57 S HA -0.083 4.388 4.470 0.000 0.000 0.233 57 S C 1.095 175.692 174.600 -0.005 0.000 1.006 57 S CA 0.784 58.990 58.200 0.012 0.000 0.957 57 S CB -0.574 62.633 63.200 0.012 0.000 0.773 57 S HN 0.566 nan 8.310 nan 0.000 0.507 58 N N 1.842 120.530 118.700 -0.021 0.000 2.415 58 N HA 0.149 4.889 4.740 0.000 0.000 0.246 58 N C 0.627 176.089 175.510 -0.080 0.000 1.078 58 N CA -0.073 52.943 53.050 -0.056 0.000 0.942 58 N CB 1.012 39.441 38.487 -0.097 0.000 1.140 58 N HN 0.392 nan 8.380 nan 0.000 0.501 59 K N 2.156 122.525 120.400 -0.052 0.000 2.097 59 K HA -0.096 4.224 4.320 0.000 0.000 0.206 59 K C 1.122 177.693 176.600 -0.049 0.000 1.049 59 K CA 1.364 57.627 56.287 -0.039 0.000 0.933 59 K CB 0.277 32.762 32.500 -0.024 0.000 0.717 59 K HN 0.486 nan 8.250 nan 0.000 0.442 60 T N 0.551 115.058 114.554 -0.078 0.000 2.708 60 T HA -0.119 4.231 4.350 0.000 0.000 0.266 60 T C 1.840 176.477 174.700 -0.105 0.000 1.037 60 T CA 1.420 63.469 62.100 -0.085 0.000 1.146 60 T CB -0.120 68.674 68.868 -0.124 0.000 0.865 60 T HN -0.011 nan 8.240 nan 0.000 0.435 61 V N 2.511 122.283 119.914 -0.238 0.000 2.358 61 V HA -0.149 3.971 4.120 0.000 0.000 0.246 61 V C 2.581 178.640 176.094 -0.057 0.000 1.047 61 V CA 1.403 63.532 62.300 -0.285 0.000 1.035 61 V CB -0.643 30.743 31.823 -0.727 0.000 0.658 61 V HN 0.561 nan 8.190 nan 0.000 0.452 62 N N 0.558 119.228 118.700 -0.050 0.000 2.043 62 N HA -0.225 4.515 4.740 0.000 0.000 0.193 62 N C 1.499 177.024 175.510 0.025 0.000 1.037 62 N CA 2.131 55.187 53.050 0.009 0.000 0.851 62 N CB -0.142 38.345 38.487 0.001 0.000 1.027 62 N HN 0.448 nan 8.380 nan 0.000 0.422 63 D N -0.099 120.316 120.400 0.024 0.000 2.144 63 D HA -0.120 4.520 4.640 0.000 0.000 0.200 63 D C 1.642 177.965 176.300 0.038 0.000 0.978 63 D CA 0.513 54.524 54.000 0.019 0.000 0.833 63 D CB -0.602 40.210 40.800 0.020 0.000 0.961 63 D HN 0.296 nan 8.370 nan 0.000 0.470 64 F N 1.114 121.043 119.950 -0.036 0.000 2.146 64 F HA -0.061 4.466 4.527 0.000 0.000 0.298 64 F C 2.155 177.976 175.800 0.035 0.000 1.096 64 F CA 0.934 58.953 58.000 0.030 0.000 1.275 64 F CB -0.123 38.898 39.000 0.035 0.000 1.008 64 F HN -0.123 nan 8.300 nan 0.000 0.480 65 L N -0.446 120.869 121.223 0.154 0.000 2.093 65 L HA -0.209 4.131 4.340 0.000 0.000 0.208 65 L C 2.528 179.377 176.870 -0.036 0.000 1.085 65 L CA 0.794 55.682 54.840 0.081 0.000 0.755 65 L CB -0.768 41.362 42.059 0.119 0.000 0.904 65 L HN 0.135 nan 8.230 nan 0.000 0.435 66 Q N 0.462 120.226 119.800 -0.060 0.000 2.135 66 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 66 Q C 2.162 178.045 176.000 -0.196 0.000 0.981 66 Q CA 1.570 57.314 55.803 -0.098 0.000 0.856 66 Q CB -0.110 28.581 28.738 -0.079 0.000 0.902 66 Q HN 0.533 nan 8.270 nan 0.000 0.425 67 K N -0.873 119.311 120.400 -0.359 0.000 2.137 67 K HA -0.048 4.272 4.320 0.000 0.000 0.202 67 K C 1.603 177.785 176.600 -0.696 0.000 1.052 67 K CA 0.792 56.708 56.287 -0.617 0.000 0.961 67 K CB 0.189 32.080 32.500 -1.014 0.000 0.741 67 K HN 0.298 nan 8.250 nan 0.000 0.452 68 H N -1.143 117.750 119.070 -0.295 0.000 3.046 68 H HA 0.213 4.769 4.556 0.000 0.000 0.262 68 H C 0.829 176.088 175.328 -0.114 0.000 1.044 68 H CA 0.722 56.615 56.048 -0.259 0.000 1.209 68 H CB 1.123 30.603 29.762 -0.470 0.000 1.507 68 H HN 0.292 nan 8.280 nan 0.000 0.507 69 G N 0.509 109.312 108.800 0.006 0.000 2.746 69 G HA2 -0.149 3.811 3.960 0.000 0.000 0.685 69 G HA3 -0.149 3.811 3.960 0.000 0.000 0.685 69 G C 0.951 175.894 174.900 0.071 0.000 1.350 69 G CA 0.076 45.192 45.100 0.028 0.000 0.837 69 G HN 0.415 nan 8.290 nan 0.000 0.564 70 A N -0.709 122.143 122.820 0.054 0.000 2.070 70 A HA 0.084 4.404 4.320 0.000 0.000 0.220 70 A C 1.915 179.540 177.584 0.069 0.000 1.159 70 A CA 2.357 54.431 52.037 0.063 0.000 0.656 70 A CB -0.307 18.706 19.000 0.023 0.000 0.800 70 A HN 0.719 nan 8.150 nan 0.000 0.453 71 D N -0.021 120.413 120.400 0.056 0.000 2.351 71 D HA 0.023 4.663 4.640 0.000 0.000 0.216 71 D C 1.875 178.216 176.300 0.068 0.000 0.968 71 D CA 1.057 55.088 54.000 0.051 0.000 0.899 71 D CB -0.126 40.696 40.800 0.038 0.000 0.907 71 D HN 0.474 nan 8.370 nan 0.000 0.514 72 A N -0.074 122.811 122.820 0.108 0.000 2.119 72 A HA 0.062 4.382 4.320 0.000 0.000 0.216 72 A C 1.152 178.818 177.584 0.138 0.000 1.152 72 A CA 0.035 52.164 52.037 0.153 0.000 0.708 72 A CB -0.218 18.949 19.000 0.278 0.000 0.805 72 A HN 0.163 nan 8.150 nan 0.000 0.460 73 L N 1.383 122.680 121.223 0.123 0.000 2.467 73 L HA 0.192 4.532 4.340 0.000 0.000 0.270 73 L C -1.927 174.944 176.870 0.001 0.000 1.205 73 L CA -1.750 53.151 54.840 0.103 0.000 0.828 73 L CB 0.236 42.392 42.059 0.162 0.000 1.101 73 L HN 0.140 nan 8.230 nan 0.000 0.479 74 P HA 0.203 nan 4.420 nan 0.000 0.275 74 P C -0.848 176.422 177.300 -0.049 0.000 1.228 74 P CA -0.044 63.005 63.100 -0.086 0.000 0.786 74 P CB 1.109 32.525 31.700 -0.473 0.000 0.927 75 I N 1.657 122.258 120.570 0.051 0.000 2.378 75 I HA 0.236 4.406 4.170 0.000 0.000 0.291 75 I C 0.295 176.439 176.117 0.044 0.000 0.992 75 I CA -0.250 61.023 61.300 -0.044 0.000 1.154 75 I CB 1.755 39.667 38.000 -0.147 0.000 1.315 75 I HN 0.165 nan 8.210 nan 0.000 0.448 76 T N 7.152 121.695 114.554 -0.018 0.000 2.771 76 T HA 0.530 4.880 4.350 0.000 0.000 0.281 76 T C -0.155 174.501 174.700 -0.074 0.000 0.982 76 T CA -0.477 61.645 62.100 0.037 0.000 0.978 76 T CB 0.775 69.692 68.868 0.082 0.000 0.930 76 T HN 0.251 nan 8.240 nan 0.000 0.447 77 L N 3.304 124.506 121.223 -0.034 0.000 2.307 77 L HA 0.675 5.015 4.340 0.000 0.000 0.282 77 L C -0.458 176.271 176.870 -0.234 0.000 1.051 77 L CA -1.039 53.725 54.840 -0.126 0.000 0.804 77 L CB 1.394 43.437 42.059 -0.027 0.000 1.197 77 L HN 0.300 nan 8.230 nan 0.000 0.431 78 V N 1.765 121.468 119.914 -0.351 0.000 2.444 78 V HA 0.209 4.329 4.120 0.000 0.000 0.294 78 V C -0.334 175.581 176.094 -0.299 0.000 1.022 78 V CA -0.550 61.458 62.300 -0.487 0.000 0.850 78 V CB 1.439 32.694 31.823 -0.946 0.000 0.992 78 V HN 0.804 nan 8.190 nan 0.000 0.426 79 D N 4.345 124.617 120.400 -0.212 0.000 2.737 79 D HA -0.213 4.427 4.640 0.000 0.000 0.233 79 D C 1.388 177.626 176.300 -0.103 0.000 1.155 79 D CA 1.873 55.796 54.000 -0.129 0.000 0.667 79 D CB -0.947 39.783 40.800 -0.116 0.000 1.060 79 D HN 1.430 nan 8.370 nan 0.000 0.427 80 G N -0.609 108.133 108.800 -0.098 0.000 2.179 80 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 80 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 80 G C 0.177 175.016 174.900 -0.102 0.000 0.977 80 G CA 0.584 45.639 45.100 -0.074 0.000 0.641 80 G HN 0.488 nan 8.290 nan 0.000 0.533 81 E N 0.500 120.621 120.200 -0.131 0.000 2.216 81 E HA 0.571 4.921 4.350 0.000 0.000 0.279 81 E C 1.097 177.588 176.600 -0.181 0.000 0.997 81 E CA -0.900 55.419 56.400 -0.135 0.000 0.817 81 E CB 0.515 30.143 29.700 -0.121 0.000 1.096 81 E HN 0.192 nan 8.360 nan 0.000 0.393 82 I N 3.311 123.761 120.570 -0.200 0.000 2.741 82 I HA -0.061 4.109 4.170 0.000 0.000 0.288 82 I C 0.746 176.738 176.117 -0.210 0.000 1.192 82 I CA 0.773 61.902 61.300 -0.284 0.000 1.426 82 I CB 0.433 38.178 38.000 -0.426 0.000 1.367 82 I HN 0.690 nan 8.210 nan 0.000 0.563 83 A N 6.550 129.254 122.820 -0.193 0.000 2.141 83 A HA 0.438 4.758 4.320 0.000 0.000 0.201 83 A C 0.352 177.940 177.584 0.006 0.000 1.344 83 A CA 0.183 52.165 52.037 -0.092 0.000 0.971 83 A CB 0.725 19.610 19.000 -0.191 0.000 1.035 83 A HN 0.455 nan 8.150 nan 0.000 0.480 84 V N -0.428 119.462 119.914 -0.041 0.000 3.012 84 V HA 0.693 4.813 4.120 0.000 0.000 0.307 84 V C -0.793 175.242 176.094 -0.099 0.000 1.166 84 V CA -0.409 61.887 62.300 -0.007 0.000 0.974 84 V CB 1.794 33.677 31.823 0.101 0.000 1.040 84 V HN 0.252 nan 8.190 nan 0.000 0.428 85 S N 1.614 117.269 115.700 -0.075 0.000 2.540 85 S HA 0.619 5.089 4.470 0.000 0.000 0.275 85 S C -0.061 174.518 174.600 -0.034 0.000 1.123 85 S CA 0.290 58.450 58.200 -0.067 0.000 0.907 85 S CB 1.868 65.060 63.200 -0.014 0.000 1.081 85 S HN 0.907 nan 8.310 nan 0.000 0.476 86 Q N 0.267 120.040 119.800 -0.045 0.000 2.963 86 Q HA -0.195 4.145 4.340 0.000 0.000 0.171 86 Q C -0.040 175.896 176.000 -0.105 0.000 1.703 86 Q CA 2.144 57.916 55.803 -0.051 0.000 1.023 86 Q CB -1.816 26.917 28.738 -0.009 0.000 0.933 86 Q HN 0.961 nan 8.270 nan 0.000 0.964 87 T N -2.545 111.940 114.554 -0.115 0.000 2.930 87 T HA 0.679 5.029 4.350 0.000 0.000 0.290 87 T C -0.394 174.190 174.700 -0.193 0.000 1.052 87 T CA -0.780 61.254 62.100 -0.110 0.000 1.017 87 T CB 0.980 69.844 68.868 -0.005 0.000 1.137 87 T HN 0.171 nan 8.240 nan 0.000 0.511 88 Y N 1.443 121.776 120.300 0.054 0.000 2.336 88 Y HA 0.398 4.948 4.550 0.000 0.000 0.331 88 Y C -1.891 174.046 175.900 0.062 0.000 1.211 88 Y CA -1.797 56.341 58.100 0.064 0.000 1.346 88 Y CB 0.004 38.495 38.460 0.052 0.000 1.271 88 Y HN 0.494 nan 8.280 nan 0.000 0.538 89 P HA -0.015 nan 4.420 nan 0.000 0.266 89 P C -0.337 177.000 177.300 0.062 0.000 1.193 89 P CA -0.217 62.976 63.100 0.156 0.000 0.770 89 P CB 0.239 32.105 31.700 0.277 0.000 0.836 90 T N -1.060 113.472 114.554 -0.037 0.000 2.900 90 T HA 0.050 4.400 4.350 0.000 0.000 0.307 90 T C 1.239 175.878 174.700 -0.102 0.000 1.065 90 T CA -0.138 61.926 62.100 -0.061 0.000 1.105 90 T CB -0.199 68.615 68.868 -0.090 0.000 0.979 90 T HN 0.307 nan 8.240 nan 0.000 0.544 91 T N 1.040 115.553 114.554 -0.068 0.000 2.803 91 T HA -0.118 4.232 4.350 0.000 0.000 0.269 91 T C 1.815 176.439 174.700 -0.127 0.000 1.052 91 T CA 1.477 63.532 62.100 -0.075 0.000 1.136 91 T CB -0.267 68.572 68.868 -0.049 0.000 0.864 91 T HN 0.749 nan 8.240 nan 0.000 0.467 92 K N 0.751 121.066 120.400 -0.142 0.000 2.057 92 K HA -0.069 4.251 4.320 0.000 0.000 0.207 92 K C 1.291 177.708 176.600 -0.306 0.000 1.049 92 K CA 0.921 57.104 56.287 -0.173 0.000 0.931 92 K CB -0.015 32.402 32.500 -0.139 0.000 0.714 92 K HN 0.442 nan 8.250 nan 0.000 0.440 96 E N 1.011 121.115 120.200 -0.160 0.000 2.047 96 E HA -0.107 4.243 4.350 0.000 0.000 0.191 96 E C 1.260 177.893 176.600 0.054 0.000 0.987 96 E CA 1.327 57.663 56.400 -0.106 0.000 0.799 96 E CB -0.066 29.509 29.700 -0.209 0.000 0.752 96 E HN 0.507 nan 8.360 nan 0.000 0.449 97 W N 0.810 122.111 121.300 0.002 0.000 2.388 97 W HA -0.090 4.570 4.660 -0.000 0.000 0.294 97 W C 2.509 179.028 176.519 0.001 0.000 1.212 97 W CA 1.826 59.172 57.345 0.002 0.000 1.271 97 W CB -1.110 28.352 29.460 0.004 0.000 1.126 97 W HN 0.180 nan 8.180 nan 0.000 0.535 98 T N -3.930 110.751 114.554 0.211 0.000 3.044 98 T HA 0.348 4.698 4.350 0.000 0.000 0.250 98 T C 1.705 176.450 174.700 0.075 0.000 1.081 98 T CA 0.770 62.944 62.100 0.125 0.000 1.040 98 T CB 0.043 68.969 68.868 0.098 0.000 0.962 98 T HN 0.247 nan 8.240 nan 0.000 0.506 99 G N 0.931 109.769 108.800 0.063 0.000 2.155 99 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 99 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 99 G C 0.046 174.958 174.900 0.021 0.000 0.983 99 G CA 0.201 45.322 45.100 0.036 0.000 0.676 99 G HN 0.726 nan 8.290 nan 0.000 0.528 100 V N 0.448 120.373 119.914 0.019 0.000 2.713 100 V HA 0.463 4.583 4.120 0.000 0.000 0.307 100 V C 0.316 176.407 176.094 -0.005 0.000 1.052 100 V CA -1.047 61.258 62.300 0.008 0.000 0.967 100 V CB 1.816 33.646 31.823 0.011 0.000 1.019 100 V HN 0.259 nan 8.190 nan 0.000 0.459 101 N N 3.524 122.219 118.700 -0.008 0.000 2.949 101 N HA 0.368 5.109 4.740 0.000 0.000 0.243 101 N C -0.781 174.720 175.510 -0.016 0.000 1.113 101 N CA -0.151 52.890 53.050 -0.015 0.000 0.980 101 N CB 0.831 39.310 38.487 -0.014 0.000 1.256 101 N HN 0.487 nan 8.380 nan 0.000 0.508 102 L N 1.329 122.540 121.223 -0.020 0.000 2.397 102 L HA 0.195 4.535 4.340 0.000 0.000 0.271 102 L C 0.924 177.781 176.870 -0.023 0.000 1.148 102 L CA -0.530 54.298 54.840 -0.020 0.000 0.825 102 L CB 0.533 42.579 42.059 -0.021 0.000 1.117 102 L HN 0.211 nan 8.230 nan 0.000 0.456 103 D N 0.000 120.388 120.400 -0.019 0.000 6.856 103 D HA 0.000 4.640 4.640 0.000 0.000 0.175 103 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 103 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683