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 1tqe_1_R DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQISRI LDQRNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSA DATA SEQUENCE NRLFQYASTD MDRVLLKYTE YSEPHESRTN TDILETLKRR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 R N -0.571 119.931 120.500 0.003 0.000 2.355 3 R HA -0.018 4.331 4.340 0.015 0.000 0.219 3 R C 0.624 176.926 176.300 0.003 0.000 1.107 3 R CA 1.161 57.263 56.100 0.003 0.000 1.021 3 R CB 0.009 30.311 30.300 0.003 0.000 0.852 3 R HN 0.426 nan 8.270 nan 0.000 0.475 4 K N 0.057 120.458 120.400 0.003 0.000 2.562 4 K HA 0.147 4.476 4.320 0.015 0.000 0.267 4 K C -1.496 175.106 176.600 0.002 0.000 0.938 4 K CA -0.715 55.574 56.287 0.003 0.000 0.840 4 K CB 1.679 34.181 32.500 0.003 0.000 1.390 4 K HN -0.245 nan 8.250 nan 0.000 0.428 5 K N 4.551 124.952 120.400 0.002 0.000 2.350 5 K HA 0.289 4.618 4.320 0.015 0.000 0.279 5 K C -0.526 176.076 176.600 0.002 0.000 1.027 5 K CA -0.383 55.906 56.287 0.002 0.000 0.969 5 K CB 0.266 32.767 32.500 0.001 0.000 0.954 5 K HN 0.557 nan 8.250 nan 0.000 0.474 6 I N 1.017 121.588 120.570 0.003 0.000 2.498 6 I HA 0.303 4.482 4.170 0.015 0.000 0.290 6 I C -0.410 175.709 176.117 0.004 0.000 1.032 6 I CA -1.192 60.111 61.300 0.004 0.000 1.073 6 I CB 1.924 39.927 38.000 0.005 0.000 1.251 6 I HN 0.426 nan 8.210 nan 0.000 0.426 7 Q N 4.282 124.085 119.800 0.004 0.000 2.535 7 Q HA 0.372 4.721 4.340 0.015 0.000 0.228 7 Q C -0.649 175.355 176.000 0.006 0.000 1.062 7 Q CA -0.180 55.626 55.803 0.004 0.000 0.967 7 Q CB 1.369 30.110 28.738 0.005 0.000 1.273 7 Q HN 0.634 nan 8.270 nan 0.000 0.554 8 I N 1.023 121.596 120.570 0.006 0.000 2.337 8 I HA 0.202 4.381 4.170 0.015 0.000 0.285 8 I C -0.475 175.648 176.117 0.009 0.000 1.041 8 I CA 0.150 61.454 61.300 0.007 0.000 1.199 8 I CB 0.630 38.633 38.000 0.006 0.000 1.370 8 I HN 0.548 nan 8.210 nan 0.000 0.470 9 S N 4.553 120.260 115.700 0.012 0.000 2.542 9 S HA 0.498 4.977 4.470 0.015 0.000 0.276 9 S C -0.365 174.243 174.600 0.015 0.000 1.148 9 S CA -1.198 57.009 58.200 0.012 0.000 0.886 9 S CB 1.270 64.476 63.200 0.010 0.000 1.109 9 S HN 0.561 nan 8.310 nan 0.000 0.458 10 R N 1.668 122.178 120.500 0.016 0.000 3.150 10 R HA -0.064 4.285 4.340 0.015 0.000 0.279 10 R C -0.251 176.058 176.300 0.015 0.000 0.742 10 R CA 0.407 56.517 56.100 0.017 0.000 1.080 10 R CB -0.616 29.691 30.300 0.013 0.000 0.918 10 R HN 0.683 nan 8.270 nan 0.000 0.386 11 I N 6.851 127.433 120.570 0.019 0.000 2.662 11 I HA -0.196 3.983 4.170 0.015 0.000 0.285 11 I C 1.718 177.842 176.117 0.012 0.000 1.161 11 I CA 0.102 61.413 61.300 0.018 0.000 1.415 11 I CB 0.600 38.615 38.000 0.024 0.000 1.385 11 I HN 0.695 nan 8.210 nan 0.000 0.552 12 L N 4.365 125.594 121.223 0.009 0.000 2.007 12 L HA -0.100 4.249 4.340 0.015 0.000 0.205 12 L C 0.999 177.872 176.870 0.005 0.000 1.073 12 L CA 0.872 55.716 54.840 0.006 0.000 0.744 12 L CB -0.359 41.703 42.059 0.005 0.000 0.898 12 L HN 0.648 nan 8.230 nan 0.000 0.435 13 D N 0.686 121.090 120.400 0.007 0.000 2.455 13 D HA -0.145 4.504 4.640 0.015 0.000 0.265 13 D C 1.286 177.590 176.300 0.006 0.000 1.284 13 D CA 0.354 54.358 54.000 0.006 0.000 0.944 13 D CB 0.592 41.397 40.800 0.008 0.000 1.121 13 D HN 0.115 nan 8.370 nan 0.000 0.525 14 Q N 3.969 123.770 119.800 0.002 0.000 2.308 14 Q HA -0.254 4.096 4.340 0.015 0.000 0.209 14 Q C 1.304 177.306 176.000 0.003 0.000 0.985 14 Q CA 1.244 57.047 55.803 -0.001 0.000 0.881 14 Q CB 0.201 28.935 28.738 -0.006 0.000 0.917 14 Q HN 0.592 nan 8.270 nan 0.000 0.443 15 R N 0.276 120.781 120.500 0.007 0.000 2.055 15 R HA -0.071 4.278 4.340 0.015 0.000 0.228 15 R C 2.327 178.638 176.300 0.018 0.000 1.143 15 R CA 1.363 57.470 56.100 0.012 0.000 0.945 15 R CB -0.620 29.686 30.300 0.010 0.000 0.841 15 R HN 0.305 nan 8.270 nan 0.000 0.429 16 N N 1.449 120.160 118.700 0.018 0.000 2.223 16 N HA -0.185 4.564 4.740 0.015 0.000 0.185 16 N C 1.658 177.188 175.510 0.033 0.000 1.016 16 N CA 0.994 54.057 53.050 0.023 0.000 0.863 16 N CB 0.053 38.550 38.487 0.018 0.000 0.983 16 N HN 0.145 nan 8.380 nan 0.000 0.429 17 R N 0.120 120.637 120.500 0.028 0.000 2.316 17 R HA -0.062 4.287 4.340 0.015 0.000 0.202 17 R C 1.632 177.965 176.300 0.054 0.000 1.029 17 R CA 0.749 56.872 56.100 0.038 0.000 1.018 17 R CB 0.175 30.486 30.300 0.019 0.000 0.888 17 R HN 0.211 nan 8.270 nan 0.000 0.471 18 Q N -0.852 118.976 119.800 0.047 0.000 2.394 18 Q HA 0.041 4.390 4.340 0.015 0.000 0.218 18 Q C 1.567 177.629 176.000 0.102 0.000 0.907 18 Q CA 0.737 56.575 55.803 0.059 0.000 0.919 18 Q CB 0.365 29.117 28.738 0.023 0.000 1.051 18 Q HN 0.112 nan 8.270 nan 0.000 0.538 19 V N 0.369 120.326 119.914 0.072 0.000 2.358 19 V HA -0.190 3.939 4.120 0.015 0.000 0.246 19 V C 1.995 178.132 176.094 0.071 0.000 1.047 19 V CA 2.182 64.520 62.300 0.062 0.000 1.035 19 V CB -0.829 31.017 31.823 0.039 0.000 0.658 19 V HN 0.401 nan 8.190 nan 0.000 0.452 20 T N 0.150 114.748 114.554 0.074 0.000 2.777 20 T HA -0.162 4.197 4.350 0.015 0.000 0.266 20 T C 1.681 176.426 174.700 0.075 0.000 1.040 20 T CA 1.812 63.949 62.100 0.061 0.000 1.141 20 T CB -0.395 68.505 68.868 0.053 0.000 0.868 20 T HN 0.442 nan 8.240 nan 0.000 0.444 21 F N 2.049 121.977 119.950 -0.036 0.000 2.091 21 F HA -0.210 4.325 4.527 0.014 0.000 0.299 21 F C 2.474 178.231 175.800 -0.071 0.000 1.103 21 F CA 1.618 59.575 58.000 -0.071 0.000 1.228 21 F CB -0.816 38.125 39.000 -0.099 0.000 0.984 21 F HN 0.050 nan 8.300 nan 0.000 0.477 22 T N 0.672 115.306 114.554 0.134 0.000 2.708 22 T HA -0.192 4.168 4.350 0.015 0.000 0.266 22 T C 1.966 176.653 174.700 -0.022 0.000 1.037 22 T CA 1.744 63.867 62.100 0.039 0.000 1.146 22 T CB -0.230 68.711 68.868 0.121 0.000 0.865 22 T HN 0.227 nan 8.240 nan 0.000 0.435 23 K N 0.634 121.037 120.400 0.005 0.000 1.991 23 K HA -0.080 4.249 4.320 0.015 0.000 0.212 23 K C 2.663 179.270 176.600 0.012 0.000 1.049 23 K CA 1.360 57.661 56.287 0.023 0.000 0.932 23 K CB -0.170 32.342 32.500 0.020 0.000 0.717 23 K HN 0.189 nan 8.250 nan 0.000 0.441 24 R N 0.985 121.447 120.500 -0.064 0.000 2.070 24 R HA -0.145 4.204 4.340 0.015 0.000 0.232 24 R C 2.377 178.566 176.300 -0.184 0.000 1.138 24 R CA 1.659 57.694 56.100 -0.109 0.000 0.936 24 R CB -0.283 29.945 30.300 -0.121 0.000 0.839 24 R HN 0.142 nan 8.270 nan 0.000 0.429 25 K N 0.025 120.214 120.400 -0.352 0.000 2.127 25 K HA -0.274 4.056 4.320 0.015 0.000 0.212 25 K C 1.901 178.377 176.600 -0.207 0.000 1.050 25 K CA 1.969 58.003 56.287 -0.421 0.000 0.929 25 K CB -0.281 31.773 32.500 -0.743 0.000 0.715 25 K HN 0.085 nan 8.250 nan 0.000 0.457 26 F N 0.722 120.546 119.950 -0.209 0.000 2.084 26 F HA -0.001 4.536 4.527 0.017 0.000 0.296 26 F C 2.162 177.883 175.800 -0.131 0.000 1.111 26 F CA 1.938 59.856 58.000 -0.137 0.000 1.224 26 F CB -0.986 37.959 39.000 -0.093 0.000 0.991 26 F HN 0.106 nan 8.300 nan 0.000 0.471 27 G N 0.736 109.402 108.800 -0.224 0.000 2.469 27 G HA2 -0.308 3.662 3.960 0.015 0.000 0.219 27 G HA3 -0.308 3.662 3.960 0.015 0.000 0.219 27 G C 1.670 176.385 174.900 -0.308 0.000 1.150 27 G CA 1.102 46.041 45.100 -0.268 0.000 0.763 27 G HN 0.430 nan 8.290 nan 0.000 0.561 28 L N 0.637 121.702 121.223 -0.264 0.000 1.971 28 L HA -0.069 4.280 4.340 0.015 0.000 0.215 28 L C 3.015 179.682 176.870 -0.339 0.000 1.072 28 L CA 2.046 56.736 54.840 -0.249 0.000 0.758 28 L CB -0.430 41.497 42.059 -0.220 0.000 0.889 28 L HN 0.281 nan 8.230 nan 0.000 0.433 29 M N -0.947 118.397 119.600 -0.426 0.000 2.202 29 M HA -0.272 4.218 4.480 0.015 0.000 0.262 29 M C 2.313 178.246 176.300 -0.611 0.000 1.063 29 M CA 1.904 56.840 55.300 -0.607 0.000 1.097 29 M CB -0.603 31.700 32.600 -0.495 0.000 1.382 29 M HN 0.282 nan 8.290 nan 0.000 0.413 30 K N 1.078 121.118 120.400 -0.601 0.000 2.002 30 K HA -0.171 4.158 4.320 0.015 0.000 0.209 30 K C 1.955 178.466 176.600 -0.148 0.000 1.048 30 K CA 1.470 57.505 56.287 -0.419 0.000 0.930 30 K CB 0.026 32.218 32.500 -0.512 0.000 0.714 30 K HN 0.238 nan 8.250 nan 0.000 0.438 31 K N 0.162 120.440 120.400 -0.203 0.000 2.063 31 K HA -0.152 4.177 4.320 0.015 0.000 0.208 31 K C 2.216 178.719 176.600 -0.161 0.000 1.048 31 K CA 1.188 57.387 56.287 -0.146 0.000 0.928 31 K CB -0.237 32.181 32.500 -0.136 0.000 0.713 31 K HN 0.240 nan 8.250 nan 0.000 0.442 32 A N 1.595 124.273 122.820 -0.236 0.000 1.859 32 A HA -0.274 4.055 4.320 0.015 0.000 0.218 32 A C 2.112 179.620 177.584 -0.126 0.000 1.209 32 A CA 2.031 53.935 52.037 -0.222 0.000 0.639 32 A CB -1.297 17.418 19.000 -0.476 0.000 0.835 32 A HN 0.512 nan 8.150 nan 0.000 0.450 33 Y N 1.145 121.268 120.300 -0.294 0.000 2.096 33 Y HA -0.318 4.241 4.550 0.015 0.000 0.278 33 Y C 2.120 178.010 175.900 -0.016 0.000 1.192 33 Y CA 2.515 60.596 58.100 -0.032 0.000 1.143 33 Y CB -0.590 37.823 38.460 -0.079 0.000 0.963 33 Y HN 0.542 nan 8.280 nan 0.000 0.505 34 E N 0.018 119.892 120.200 -0.544 0.000 2.017 34 E HA -0.237 4.122 4.350 0.015 0.000 0.193 34 E C 2.151 178.548 176.600 -0.339 0.000 0.997 34 E CA 1.375 57.422 56.400 -0.588 0.000 0.804 34 E CB -0.573 28.976 29.700 -0.252 0.000 0.757 34 E HN 0.479 nan 8.360 nan 0.000 0.448 35 L N 1.382 122.490 121.223 -0.193 0.000 2.089 35 L HA -0.251 4.098 4.340 0.015 0.000 0.213 35 L C 2.403 179.212 176.870 -0.102 0.000 1.079 35 L CA 2.056 56.826 54.840 -0.117 0.000 0.758 35 L CB -0.853 41.163 42.059 -0.072 0.000 0.891 35 L HN 0.028 nan 8.230 nan 0.000 0.433 36 S N -1.505 114.138 115.700 -0.095 0.000 2.353 36 S HA -0.171 4.308 4.470 0.015 0.000 0.222 36 S C 1.906 176.456 174.600 -0.084 0.000 1.035 36 S CA 1.847 60.024 58.200 -0.038 0.000 1.025 36 S CB -0.500 62.737 63.200 0.062 0.000 0.902 36 S HN 0.327 nan 8.310 nan 0.000 0.440 37 V N 2.080 121.879 119.914 -0.191 0.000 2.283 37 V HA -0.079 4.050 4.120 0.015 0.000 0.243 37 V C 2.488 178.510 176.094 -0.120 0.000 1.039 37 V CA 1.754 63.959 62.300 -0.159 0.000 1.016 37 V CB -0.833 30.839 31.823 -0.252 0.000 0.650 37 V HN 0.446 nan 8.190 nan 0.000 0.449 38 L N -0.152 120.981 121.223 -0.150 0.000 1.963 38 L HA -0.275 4.074 4.340 0.015 0.000 0.220 38 L C 2.114 178.945 176.870 -0.066 0.000 1.076 38 L CA 1.947 56.728 54.840 -0.099 0.000 0.772 38 L CB -0.593 41.404 42.059 -0.103 0.000 0.892 38 L HN 0.403 nan 8.230 nan 0.000 0.435 39 C N -0.552 118.711 119.300 -0.062 0.000 2.614 39 C HA 0.155 4.624 4.460 0.015 0.000 0.299 39 C C 0.679 175.651 174.990 -0.031 0.000 1.293 39 C CA -0.839 58.155 59.018 -0.041 0.000 1.713 39 C CB -1.781 25.938 27.740 -0.036 0.000 1.890 39 C HN 0.654 nan 8.230 nan 0.000 0.602 40 D N 1.039 121.419 120.400 -0.033 0.000 2.980 40 D HA -0.202 4.447 4.640 0.015 0.000 0.218 40 D C -0.140 176.155 176.300 -0.009 0.000 1.225 40 D CA 0.959 54.947 54.000 -0.019 0.000 0.804 40 D CB -1.105 39.686 40.800 -0.015 0.000 0.906 40 D HN 0.716 nan 8.370 nan 0.000 0.396 41 C N 1.098 120.396 119.300 -0.003 0.000 3.090 41 C HA 0.796 5.265 4.460 0.015 0.000 0.305 41 C C -0.100 174.905 174.990 0.025 0.000 1.292 41 C CA -1.162 57.863 59.018 0.011 0.000 1.482 41 C CB 1.815 29.562 27.740 0.011 0.000 1.897 41 C HN 0.443 nan 8.230 nan 0.000 0.469 42 E N 0.943 121.164 120.200 0.034 0.000 2.266 42 E HA 0.728 5.087 4.350 0.015 0.000 0.277 42 E C -0.873 175.758 176.600 0.052 0.000 1.018 42 E CA -0.219 56.202 56.400 0.035 0.000 0.840 42 E CB 1.469 31.190 29.700 0.034 0.000 1.082 42 E HN 0.612 nan 8.360 nan 0.000 0.395 43 I N 1.214 121.816 120.570 0.054 0.000 2.722 43 I HA 0.492 4.672 4.170 0.015 0.000 0.295 43 I C -0.906 175.244 176.117 0.054 0.000 1.161 43 I CA -0.911 60.447 61.300 0.097 0.000 1.032 43 I CB 2.154 40.273 38.000 0.199 0.000 1.244 43 I HN 0.504 nan 8.210 nan 0.000 0.421 44 A N 5.558 128.411 122.820 0.055 0.000 2.342 44 A HA 0.887 5.216 4.320 0.015 0.000 0.323 44 A C -1.538 176.097 177.584 0.084 0.000 1.125 44 A CA -0.478 51.568 52.037 0.014 0.000 0.785 44 A CB 1.625 20.604 19.000 -0.036 0.000 1.221 44 A HN 0.563 nan 8.150 nan 0.000 0.463 45 L N 3.252 124.557 121.223 0.136 0.000 2.404 45 L HA 0.646 4.996 4.340 0.015 0.000 0.272 45 L C -1.334 175.556 176.870 0.034 0.000 0.980 45 L CA -0.175 54.731 54.840 0.110 0.000 0.836 45 L CB 1.056 43.229 42.059 0.190 0.000 1.238 45 L HN 0.612 nan 8.230 nan 0.000 0.408 46 I N 6.476 127.021 120.570 -0.041 0.000 2.355 46 I HA 0.446 4.625 4.170 0.015 0.000 0.288 46 I C -0.509 175.517 176.117 -0.151 0.000 0.999 46 I CA -0.408 60.812 61.300 -0.132 0.000 1.163 46 I CB 1.351 39.230 38.000 -0.201 0.000 1.316 46 I HN 0.505 nan 8.210 nan 0.000 0.454 47 I N 5.823 126.315 120.570 -0.130 0.000 2.603 47 I HA 0.483 4.662 4.170 0.015 0.000 0.300 47 I C -0.956 175.159 176.117 -0.003 0.000 1.017 47 I CA -0.626 60.664 61.300 -0.017 0.000 1.098 47 I CB 2.097 40.136 38.000 0.065 0.000 1.279 47 I HN 0.386 nan 8.210 nan 0.000 0.437 48 F N 3.744 123.825 119.950 0.218 0.000 2.562 48 F HA 0.274 4.809 4.527 0.013 0.000 0.319 48 F C -0.038 175.849 175.800 0.144 0.000 1.154 48 F CA -1.021 57.104 58.000 0.209 0.000 0.931 48 F CB 1.882 40.956 39.000 0.122 0.000 1.198 48 F HN 0.568 nan 8.300 nan 0.000 0.444 49 N N 0.666 119.563 118.700 0.329 0.000 2.448 49 N HA 0.272 5.021 4.740 0.015 0.000 0.274 49 N C 0.593 176.121 175.510 0.030 0.000 1.239 49 N CA -0.587 52.477 53.050 0.024 0.000 0.982 49 N CB 0.480 38.795 38.487 -0.286 0.000 1.199 49 N HN 0.365 nan 8.380 nan 0.000 0.576 50 S N -0.506 115.166 115.700 -0.048 0.000 2.368 50 S HA -0.200 4.279 4.470 0.015 0.000 0.226 50 S C 1.646 176.233 174.600 -0.022 0.000 1.044 50 S CA 1.767 59.947 58.200 -0.032 0.000 1.062 50 S CB -1.019 62.151 63.200 -0.049 0.000 0.931 50 S HN 0.802 nan 8.310 nan 0.000 0.440 51 A N 0.839 123.648 122.820 -0.018 0.000 2.263 51 A HA 0.077 4.406 4.320 0.015 0.000 0.205 51 A C 0.696 178.290 177.584 0.016 0.000 1.226 51 A CA 0.529 52.565 52.037 -0.002 0.000 0.810 51 A CB -0.765 18.239 19.000 0.006 0.000 0.784 51 A HN 0.529 nan 8.150 nan 0.000 0.486 52 N N -1.604 117.109 118.700 0.023 0.000 2.708 52 N HA -0.197 4.553 4.740 0.015 0.000 0.251 52 N C 0.177 175.778 175.510 0.151 0.000 1.123 52 N CA 1.335 54.383 53.050 -0.004 0.000 0.739 52 N CB -1.346 37.064 38.487 -0.129 0.000 1.113 52 N HN 0.765 nan 8.380 nan 0.000 0.561 53 R N 0.756 121.403 120.500 0.244 0.000 2.347 53 R HA 0.249 4.598 4.340 0.015 0.000 0.304 53 R C -0.143 176.414 176.300 0.428 0.000 1.072 53 R CA -0.513 55.727 56.100 0.235 0.000 0.980 53 R CB 0.277 30.703 30.300 0.209 0.000 0.986 53 R HN 0.200 nan 8.270 nan 0.000 0.448 54 L N 5.491 126.853 121.223 0.233 0.000 2.326 54 L HA 0.428 4.777 4.340 0.015 0.000 0.278 54 L C -1.531 175.269 176.870 -0.117 0.000 1.092 54 L CA 0.362 55.325 54.840 0.205 0.000 0.810 54 L CB 0.657 42.820 42.059 0.173 0.000 1.153 54 L HN 0.473 nan 8.230 nan 0.000 0.439 55 F N 3.507 123.455 119.950 -0.003 0.000 2.556 55 F HA 0.669 5.204 4.527 0.015 0.000 0.314 55 F C -0.130 175.647 175.800 -0.039 0.000 1.106 55 F CA -0.495 57.526 58.000 0.035 0.000 0.911 55 F CB 1.864 40.939 39.000 0.124 0.000 1.190 55 F HN 0.648 nan 8.300 nan 0.000 0.448 56 Q N 1.706 121.602 119.800 0.161 0.000 2.590 56 Q HA 0.694 5.043 4.340 0.015 0.000 0.295 56 Q C -2.208 173.892 176.000 0.167 0.000 0.973 56 Q CA -1.115 54.747 55.803 0.098 0.000 0.768 56 Q CB 3.367 32.108 28.738 0.004 0.000 1.479 56 Q HN 0.687 nan 8.270 nan 0.000 0.419 57 Y N -0.064 120.235 120.300 -0.002 0.000 2.597 57 Y HA 0.820 5.379 4.550 0.014 0.000 0.340 57 Y C -2.203 173.696 175.900 -0.003 0.000 1.097 57 Y CA -0.369 57.734 58.100 0.004 0.000 1.037 57 Y CB 2.357 40.816 38.460 -0.002 0.000 1.305 57 Y HN 1.061 nan 8.280 nan 0.000 0.463 58 A N 1.879 124.011 122.820 -1.147 0.000 2.513 58 A HA 0.457 4.786 4.320 0.015 0.000 0.296 58 A C 0.238 177.202 177.584 -1.033 0.000 1.052 58 A CA -0.161 51.363 52.037 -0.856 0.000 0.714 58 A CB 0.676 19.465 19.000 -0.352 0.000 1.279 58 A HN 1.307 nan 8.150 nan 0.000 0.397 59 S N 1.319 116.609 115.700 -0.684 0.000 2.400 59 S HA -0.171 4.309 4.470 0.015 0.000 0.232 59 S C 1.301 175.807 174.600 -0.156 0.000 1.025 59 S CA 2.610 60.651 58.200 -0.264 0.000 0.993 59 S CB -0.457 62.734 63.200 -0.016 0.000 0.808 59 S HN 1.663 nan 8.310 nan 0.000 0.478 60 T N -1.579 112.882 114.554 -0.154 0.000 3.358 60 T HA 0.235 4.595 4.350 0.015 0.000 0.263 60 T C -0.346 174.300 174.700 -0.090 0.000 0.998 60 T CA 0.212 62.263 62.100 -0.083 0.000 1.130 60 T CB 0.125 68.970 68.868 -0.038 0.000 1.165 60 T HN 0.583 nan 8.240 nan 0.000 0.426 61 D N 0.331 120.676 120.400 -0.091 0.000 2.931 61 D HA 0.237 4.886 4.640 0.015 0.000 0.215 61 D C 0.665 176.920 176.300 -0.075 0.000 1.297 61 D CA -0.682 53.273 54.000 -0.075 0.000 0.892 61 D CB 1.950 42.725 40.800 -0.042 0.000 1.642 61 D HN 0.006 nan 8.370 nan 0.000 0.560 62 M N 2.530 122.082 119.600 -0.080 0.000 2.144 62 M HA -0.145 4.345 4.480 0.015 0.000 0.260 62 M C 0.658 176.934 176.300 -0.040 0.000 1.067 62 M CA 2.061 57.321 55.300 -0.068 0.000 1.095 62 M CB -0.685 31.878 32.600 -0.062 0.000 1.365 62 M HN 0.479 nan 8.290 nan 0.000 0.406 63 D N -0.838 119.544 120.400 -0.030 0.000 2.103 63 D HA -0.227 4.422 4.640 0.015 0.000 0.190 63 D C 2.016 178.312 176.300 -0.007 0.000 0.997 63 D CA 2.005 55.995 54.000 -0.015 0.000 0.833 63 D CB -0.328 40.464 40.800 -0.013 0.000 0.961 63 D HN 0.380 nan 8.370 nan 0.000 0.447 64 R N 0.527 121.022 120.500 -0.008 0.000 2.122 64 R HA -0.207 4.142 4.340 0.015 0.000 0.236 64 R C 2.131 178.442 176.300 0.019 0.000 1.129 64 R CA 1.636 57.739 56.100 0.004 0.000 0.925 64 R CB -0.615 29.686 30.300 0.000 0.000 0.850 64 R HN 0.077 nan 8.270 nan 0.000 0.431 65 V N 1.175 121.096 119.914 0.013 0.000 2.237 65 V HA -0.283 3.846 4.120 0.015 0.000 0.245 65 V C 2.457 178.587 176.094 0.060 0.000 1.046 65 V CA 1.717 64.040 62.300 0.038 0.000 1.007 65 V CB -0.548 31.280 31.823 0.009 0.000 0.638 65 V HN 0.380 nan 8.190 nan 0.000 0.445 66 L N -0.776 120.458 121.223 0.019 0.000 2.089 66 L HA -0.252 4.097 4.340 0.015 0.000 0.213 66 L C 2.396 179.315 176.870 0.082 0.000 1.079 66 L CA 2.062 56.916 54.840 0.024 0.000 0.758 66 L CB -1.048 41.005 42.059 -0.011 0.000 0.891 66 L HN 0.363 nan 8.230 nan 0.000 0.433 67 L N -0.257 120.995 121.223 0.048 0.000 2.005 67 L HA -0.225 4.124 4.340 0.015 0.000 0.207 67 L C 2.596 179.479 176.870 0.021 0.000 1.072 67 L CA 1.269 56.127 54.840 0.030 0.000 0.744 67 L CB -0.355 41.709 42.059 0.009 0.000 0.895 67 L HN 0.282 nan 8.230 nan 0.000 0.433 68 K N -0.774 119.649 120.400 0.038 0.000 2.442 68 K HA -0.256 4.074 4.320 0.015 0.000 0.198 68 K C 1.883 178.496 176.600 0.021 0.000 1.044 68 K CA 1.160 57.456 56.287 0.015 0.000 0.948 68 K CB -0.072 32.491 32.500 0.104 0.000 0.762 68 K HN 0.267 nan 8.250 nan 0.000 0.472 69 Y N 0.946 121.225 120.300 -0.034 0.000 2.544 69 Y HA -0.076 4.480 4.550 0.010 0.000 0.286 69 Y C 1.998 177.864 175.900 -0.056 0.000 1.141 69 Y CA 1.381 59.469 58.100 -0.018 0.000 1.299 69 Y CB 0.114 38.575 38.460 0.003 0.000 1.030 69 Y HN 0.208 nan 8.280 nan 0.000 0.543 70 T N -2.973 111.567 114.554 -0.023 0.000 2.942 70 T HA -0.047 4.312 4.350 0.015 0.000 0.265 70 T C 1.322 175.897 174.700 -0.209 0.000 1.062 70 T CA 1.257 63.307 62.100 -0.083 0.000 1.139 70 T CB -0.071 68.775 68.868 -0.037 0.000 0.883 70 T HN 0.271 nan 8.240 nan 0.000 0.468 71 E N 1.076 121.077 120.200 -0.331 0.000 2.016 71 E HA 0.120 4.479 4.350 0.015 0.000 0.200 71 E C -0.263 176.093 176.600 -0.407 0.000 0.949 71 E CA 0.365 56.487 56.400 -0.464 0.000 0.879 71 E CB -0.429 28.748 29.700 -0.872 0.000 0.846 71 E HN 0.563 nan 8.360 nan 0.000 0.507 72 Y N 1.251 121.485 120.300 -0.109 0.000 2.691 72 Y HA 0.072 4.629 4.550 0.012 0.000 0.359 72 Y C 1.089 176.826 175.900 -0.271 0.000 1.292 72 Y CA -0.056 57.964 58.100 -0.133 0.000 1.822 72 Y CB -0.498 37.919 38.460 -0.071 0.000 1.481 72 Y HN -0.006 nan 8.280 nan 0.000 0.461 73 S N 0.811 116.372 115.700 -0.233 0.000 2.540 73 S HA 0.086 4.566 4.470 0.015 0.000 0.218 73 S C 0.260 174.690 174.600 -0.283 0.000 0.977 73 S CA -0.298 57.638 58.200 -0.440 0.000 0.918 73 S CB 0.034 63.010 63.200 -0.372 0.000 0.806 73 S HN 0.493 nan 8.310 nan 0.000 0.496 74 E N 4.042 124.130 120.200 -0.187 0.000 2.081 74 E HA 0.288 4.647 4.350 0.015 0.000 0.281 74 E C -2.509 173.943 176.600 -0.246 0.000 0.986 74 E CA -2.151 54.136 56.400 -0.189 0.000 0.796 74 E CB 1.054 30.639 29.700 -0.192 0.000 1.085 74 E HN 0.390 nan 8.360 nan 0.000 0.398 75 P HA 0.159 nan 4.420 nan 0.000 0.281 75 P C 0.160 177.386 177.300 -0.123 0.000 1.286 75 P CA -0.285 62.761 63.100 -0.090 0.000 0.772 75 P CB 0.625 32.334 31.700 0.015 0.000 0.862 76 H N 1.559 120.641 119.070 0.021 0.000 2.562 76 H HA 0.134 4.698 4.556 0.012 0.000 0.274 76 H C 0.373 175.710 175.328 0.015 0.000 1.038 76 H CA 0.723 56.778 56.048 0.011 0.000 1.161 76 H CB 0.417 30.180 29.762 0.001 0.000 1.318 76 H HN 0.590 nan 8.280 nan 0.000 0.617 77 E N -0.552 119.703 120.200 0.093 0.000 2.537 77 E HA 0.114 4.473 4.350 0.015 0.000 0.301 77 E C -1.072 175.561 176.600 0.054 0.000 0.990 77 E CA -0.130 56.311 56.400 0.068 0.000 0.828 77 E CB 1.150 30.890 29.700 0.068 0.000 1.243 77 E HN -0.069 nan 8.360 nan 0.000 0.414 78 S N 3.926 119.653 115.700 0.044 0.000 2.949 78 S HA 0.220 4.699 4.470 0.015 0.000 0.246 78 S C -0.333 174.290 174.600 0.039 0.000 0.899 78 S CA -0.529 57.698 58.200 0.046 0.000 1.091 78 S CB 0.063 63.287 63.200 0.040 0.000 1.199 78 S HN 0.446 nan 8.310 nan 0.000 0.507 79 R N 1.039 121.559 120.500 0.034 0.000 2.598 79 R HA 0.073 4.422 4.340 0.015 0.000 0.266 79 R C 0.066 176.383 176.300 0.028 0.000 0.977 79 R CA 0.628 56.744 56.100 0.027 0.000 1.097 79 R CB -0.093 30.221 30.300 0.023 0.000 0.911 79 R HN 0.239 nan 8.270 nan 0.000 0.419 80 T N 0.608 115.177 114.554 0.024 0.000 2.883 80 T HA 0.140 4.499 4.350 0.015 0.000 0.284 80 T C 1.133 175.846 174.700 0.021 0.000 1.041 80 T CA -0.908 61.207 62.100 0.025 0.000 1.007 80 T CB 1.164 70.047 68.868 0.024 0.000 1.220 80 T HN 0.472 nan 8.240 nan 0.000 0.552 81 N N 0.789 119.502 118.700 0.022 0.000 2.192 81 N HA -0.106 4.643 4.740 0.015 0.000 0.188 81 N C 1.803 177.322 175.510 0.015 0.000 1.013 81 N CA 1.476 54.537 53.050 0.019 0.000 0.863 81 N CB -0.386 38.113 38.487 0.020 0.000 0.990 81 N HN 0.514 nan 8.380 nan 0.000 0.430 82 T N 0.748 115.311 114.554 0.016 0.000 2.809 82 T HA -0.051 4.308 4.350 0.015 0.000 0.260 82 T C 0.960 175.667 174.700 0.012 0.000 1.039 82 T CA 0.890 62.998 62.100 0.013 0.000 1.141 82 T CB -0.275 68.601 68.868 0.013 0.000 0.869 82 T HN 0.160 nan 8.240 nan 0.000 0.437 83 D N 1.015 121.423 120.400 0.014 0.000 2.354 83 D HA -0.045 4.604 4.640 0.015 0.000 0.216 83 D C 1.656 177.963 176.300 0.011 0.000 0.970 83 D CA 0.514 54.522 54.000 0.013 0.000 0.905 83 D CB -0.120 40.689 40.800 0.016 0.000 0.903 83 D HN 0.330 nan 8.370 nan 0.000 0.508 84 I N -0.339 120.237 120.570 0.010 0.000 2.499 84 I HA -0.042 4.137 4.170 0.015 0.000 0.243 84 I C 2.496 178.617 176.117 0.006 0.000 1.085 84 I CA 0.275 61.580 61.300 0.007 0.000 1.422 84 I CB -1.108 36.896 38.000 0.006 0.000 1.165 84 I HN 0.021 nan 8.210 nan 0.000 0.440 85 L N 1.015 122.242 121.223 0.007 0.000 1.997 85 L HA -0.284 4.065 4.340 0.015 0.000 0.216 85 L C 2.688 179.562 176.870 0.006 0.000 1.074 85 L CA 1.964 56.807 54.840 0.006 0.000 0.763 85 L CB -0.486 41.577 42.059 0.008 0.000 0.890 85 L HN 0.398 nan 8.230 nan 0.000 0.434 86 E N -0.295 119.909 120.200 0.007 0.000 2.035 86 E HA -0.288 4.071 4.350 0.015 0.000 0.204 86 E C 1.872 178.475 176.600 0.005 0.000 1.025 86 E CA 2.439 58.843 56.400 0.006 0.000 0.835 86 E CB -0.193 29.512 29.700 0.008 0.000 0.764 86 E HN 0.402 nan 8.360 nan 0.000 0.457 87 T N 1.509 116.066 114.554 0.005 0.000 2.849 87 T HA -0.110 4.249 4.350 0.015 0.000 0.270 87 T C 1.860 176.561 174.700 0.002 0.000 1.066 87 T CA 1.025 63.128 62.100 0.004 0.000 1.130 87 T CB -0.135 68.736 68.868 0.004 0.000 0.864 87 T HN 0.178 nan 8.240 nan 0.000 0.481 88 L N 0.138 121.362 121.223 0.002 0.000 2.056 88 L HA -0.053 4.296 4.340 0.015 0.000 0.207 88 L C 2.593 179.463 176.870 0.001 0.000 1.078 88 L CA 1.394 56.235 54.840 0.001 0.000 0.749 88 L CB -0.283 41.776 42.059 0.001 0.000 0.901 88 L HN 0.217 nan 8.230 nan 0.000 0.433 89 K N -0.428 119.973 120.400 0.002 0.000 2.137 89 K HA -0.114 4.215 4.320 0.015 0.000 0.202 89 K C 2.106 178.707 176.600 0.002 0.000 1.052 89 K CA 0.501 56.789 56.287 0.002 0.000 0.961 89 K CB -0.101 32.400 32.500 0.003 0.000 0.741 89 K HN 0.152 nan 8.250 nan 0.000 0.452 90 R N 1.863 122.365 120.500 0.002 0.000 2.139 90 R HA -0.104 4.245 4.340 0.015 0.000 0.243 90 R C 0.763 177.063 176.300 0.001 0.000 1.145 90 R CA 1.004 57.105 56.100 0.002 0.000 0.976 90 R CB 0.060 30.362 30.300 0.003 0.000 0.866 90 R HN 0.054 nan 8.270 nan 0.000 0.449 91 R N 0.000 120.500 120.500 0.001 0.000 2.786 91 R HA 0.000 4.349 4.340 0.015 0.000 0.208 91 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 91 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535