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 1n6j_1_B 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 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 R N -0.313 120.187 120.500 0.000 0.000 2.139 3 R HA -0.037 4.304 4.340 0.001 0.000 0.243 3 R C 0.970 177.270 176.300 0.000 0.000 1.145 3 R CA 1.278 57.378 56.100 0.000 0.000 0.976 3 R CB -0.367 29.933 30.300 0.000 0.000 0.866 3 R HN 0.554 nan 8.270 nan 0.000 0.449 4 K N 0.707 121.107 120.400 0.001 0.000 2.469 4 K HA 0.210 4.531 4.320 0.001 0.000 0.254 4 K C -1.008 175.592 176.600 0.001 0.000 0.939 4 K CA -0.684 55.604 56.287 0.001 0.000 0.812 4 K CB 2.044 34.545 32.500 0.001 0.000 1.301 4 K HN -0.208 nan 8.250 nan 0.000 0.433 5 K N 5.088 125.488 120.400 0.001 0.000 2.322 5 K HA 0.207 4.528 4.320 0.001 0.000 0.283 5 K C -0.223 176.378 176.600 0.001 0.000 1.042 5 K CA -0.468 55.819 56.287 0.001 0.000 0.958 5 K CB 0.280 32.780 32.500 0.000 0.000 0.984 5 K HN 0.575 nan 8.250 nan 0.000 0.473 6 I N 0.932 121.503 120.570 0.002 0.000 2.460 6 I HA 0.292 4.463 4.170 0.001 0.000 0.298 6 I C -0.346 175.773 176.117 0.003 0.000 0.989 6 I CA -1.128 60.174 61.300 0.003 0.000 1.173 6 I CB 1.770 39.773 38.000 0.004 0.000 1.338 6 I HN 0.446 nan 8.210 nan 0.000 0.456 7 Q N 4.651 124.453 119.800 0.003 0.000 2.354 7 Q HA 0.372 4.712 4.340 0.001 0.000 0.244 7 Q C -0.278 175.725 176.000 0.005 0.000 0.969 7 Q CA -0.470 55.335 55.803 0.003 0.000 0.885 7 Q CB 1.674 30.414 28.738 0.003 0.000 1.241 7 Q HN 0.573 nan 8.270 nan 0.000 0.461 8 I N 2.320 122.893 120.570 0.005 0.000 2.241 8 I HA 0.124 4.294 4.170 0.001 0.000 0.294 8 I C -0.033 176.088 176.117 0.007 0.000 1.145 8 I CA 0.185 61.489 61.300 0.006 0.000 1.261 8 I CB -1.480 36.523 38.000 0.005 0.000 1.475 8 I HN 0.470 nan 8.210 nan 0.000 0.533 9 S N 4.905 120.610 115.700 0.008 0.000 2.565 9 S HA 0.528 4.999 4.470 0.001 0.000 0.269 9 S C -0.344 174.262 174.600 0.010 0.000 1.153 9 S CA -1.169 57.036 58.200 0.008 0.000 0.835 9 S CB 2.051 65.254 63.200 0.006 0.000 1.122 9 S HN 0.567 nan 8.310 nan 0.000 0.462 10 R N 0.866 121.371 120.500 0.009 0.000 2.500 10 R HA 0.059 4.399 4.340 0.001 0.000 0.281 10 R C -0.480 175.824 176.300 0.007 0.000 0.953 10 R CA 0.247 56.352 56.100 0.008 0.000 1.108 10 R CB -0.263 30.040 30.300 0.004 0.000 0.901 10 R HN 0.668 nan 8.270 nan 0.000 0.410 11 I N 7.076 127.651 120.570 0.010 0.000 2.452 11 I HA -0.107 4.063 4.170 0.001 0.000 0.287 11 I C 1.442 177.561 176.117 0.004 0.000 1.079 11 I CA -0.082 61.224 61.300 0.009 0.000 1.387 11 I CB 0.881 38.891 38.000 0.015 0.000 1.404 11 I HN 0.735 nan 8.210 nan 0.000 0.522 12 L N 4.003 125.228 121.223 0.003 0.000 2.027 12 L HA -0.105 4.235 4.340 0.001 0.000 0.206 12 L C 0.920 177.790 176.870 0.001 0.000 1.074 12 L CA 0.987 55.828 54.840 0.001 0.000 0.745 12 L CB -0.373 41.687 42.059 0.001 0.000 0.898 12 L HN 0.637 nan 8.230 nan 0.000 0.433 13 D N 0.004 120.406 120.400 0.003 0.000 2.358 13 D HA -0.058 4.582 4.640 0.001 0.000 0.258 13 D C 1.135 177.437 176.300 0.002 0.000 1.223 13 D CA 0.221 54.223 54.000 0.003 0.000 0.886 13 D CB 1.022 41.825 40.800 0.005 0.000 1.120 13 D HN 0.071 nan 8.370 nan 0.000 0.482 14 Q N 3.744 123.544 119.800 -0.000 0.000 2.112 14 Q HA -0.274 4.067 4.340 0.001 0.000 0.206 14 Q C 1.543 177.545 176.000 0.003 0.000 0.987 14 Q CA 1.452 57.254 55.803 -0.003 0.000 0.858 14 Q CB 0.198 28.933 28.738 -0.005 0.000 0.905 14 Q HN 0.529 nan 8.270 nan 0.000 0.420 15 R N -0.077 120.427 120.500 0.007 0.000 2.066 15 R HA -0.072 4.269 4.340 0.001 0.000 0.232 15 R C 2.069 178.379 176.300 0.018 0.000 1.131 15 R CA 1.482 57.589 56.100 0.012 0.000 0.955 15 R CB -0.237 30.069 30.300 0.010 0.000 0.851 15 R HN 0.329 nan 8.270 nan 0.000 0.432 16 N N 0.572 119.281 118.700 0.015 0.000 2.244 16 N HA -0.133 4.608 4.740 0.001 0.000 0.183 16 N C 1.654 177.181 175.510 0.029 0.000 1.016 16 N CA 0.902 53.964 53.050 0.019 0.000 0.866 16 N CB -0.186 38.310 38.487 0.014 0.000 0.980 16 N HN 0.213 nan 8.380 nan 0.000 0.430 17 R N 0.821 121.335 120.500 0.024 0.000 2.075 17 R HA -0.132 4.209 4.340 0.001 0.000 0.232 17 R C 2.037 178.371 176.300 0.058 0.000 1.126 17 R CA 1.356 57.475 56.100 0.031 0.000 0.963 17 R CB -0.012 30.291 30.300 0.005 0.000 0.858 17 R HN 0.069 nan 8.270 nan 0.000 0.435 18 Q N 0.070 119.895 119.800 0.042 0.000 2.167 18 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 18 Q C 1.789 177.861 176.000 0.120 0.000 0.970 18 Q CA 1.594 57.440 55.803 0.071 0.000 0.855 18 Q CB -0.048 28.713 28.738 0.037 0.000 0.911 18 Q HN 0.231 nan 8.270 nan 0.000 0.438 19 V N -0.133 119.826 119.914 0.074 0.000 2.379 19 V HA -0.202 3.918 4.120 0.001 0.000 0.245 19 V C 2.087 178.214 176.094 0.055 0.000 1.044 19 V CA 2.105 64.439 62.300 0.056 0.000 1.036 19 V CB -0.748 31.094 31.823 0.031 0.000 0.664 19 V HN 0.437 nan 8.190 nan 0.000 0.453 20 T N 0.189 114.779 114.554 0.061 0.000 2.788 20 T HA -0.188 4.162 4.350 0.001 0.000 0.268 20 T C 1.659 176.393 174.700 0.058 0.000 1.044 20 T CA 1.843 63.971 62.100 0.047 0.000 1.139 20 T CB -0.379 68.517 68.868 0.048 0.000 0.867 20 T HN 0.449 nan 8.240 nan 0.000 0.454 21 F N 2.157 122.075 119.950 -0.053 0.000 2.069 21 F HA -0.167 4.361 4.527 0.002 0.000 0.298 21 F C 2.474 178.212 175.800 -0.104 0.000 1.113 21 F CA 1.497 59.442 58.000 -0.092 0.000 1.214 21 F CB -0.934 37.994 39.000 -0.120 0.000 0.978 21 F HN 0.037 nan 8.300 nan 0.000 0.474 22 T N 1.299 115.809 114.554 -0.074 0.000 2.746 22 T HA -0.233 4.118 4.350 0.001 0.000 0.267 22 T C 1.859 176.472 174.700 -0.145 0.000 1.039 22 T CA 2.039 64.044 62.100 -0.158 0.000 1.142 22 T CB -0.346 68.526 68.868 0.008 0.000 0.866 22 T HN 0.480 nan 8.240 nan 0.000 0.444 23 K N 0.917 121.272 120.400 -0.076 0.000 2.116 23 K HA 0.087 4.408 4.320 0.001 0.000 0.203 23 K C 2.345 178.926 176.600 -0.031 0.000 1.052 23 K CA 0.749 57.020 56.287 -0.027 0.000 0.952 23 K CB -0.144 32.350 32.500 -0.011 0.000 0.729 23 K HN 0.106 nan 8.250 nan 0.000 0.446 24 R N 1.177 121.622 120.500 -0.093 0.000 2.148 24 R HA -0.035 4.305 4.340 0.001 0.000 0.227 24 R C 2.333 178.520 176.300 -0.188 0.000 1.103 24 R CA 1.364 57.399 56.100 -0.108 0.000 0.983 24 R CB -0.082 30.165 30.300 -0.089 0.000 0.874 24 R HN 0.275 nan 8.270 nan 0.000 0.451 25 K N 0.196 120.398 120.400 -0.331 0.000 2.057 25 K HA -0.181 4.140 4.320 0.001 0.000 0.207 25 K C 1.789 178.253 176.600 -0.226 0.000 1.049 25 K CA 1.387 57.428 56.287 -0.411 0.000 0.931 25 K CB -0.197 31.844 32.500 -0.766 0.000 0.714 25 K HN 0.049 nan 8.250 nan 0.000 0.440 26 F N 1.129 120.934 119.950 -0.242 0.000 2.146 26 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 26 F C 1.942 177.652 175.800 -0.150 0.000 1.096 26 F CA 1.824 59.723 58.000 -0.168 0.000 1.275 26 F CB -0.744 38.180 39.000 -0.127 0.000 1.008 26 F HN 0.123 nan 8.300 nan 0.000 0.480 27 G N 0.581 109.301 108.800 -0.132 0.000 2.442 27 G HA2 -0.298 3.662 3.960 0.001 0.000 0.219 27 G HA3 -0.298 3.662 3.960 0.001 0.000 0.219 27 G C 1.600 176.344 174.900 -0.259 0.000 1.141 27 G CA 1.097 46.094 45.100 -0.173 0.000 0.763 27 G HN 0.429 nan 8.290 nan 0.000 0.554 28 L N 0.248 121.321 121.223 -0.251 0.000 2.072 28 L HA 0.175 4.515 4.340 0.001 0.000 0.205 28 L C 2.897 179.555 176.870 -0.352 0.000 1.079 28 L CA 1.506 56.200 54.840 -0.243 0.000 0.752 28 L CB -0.338 41.602 42.059 -0.198 0.000 0.906 28 L HN 0.222 nan 8.230 nan 0.000 0.436 29 M N -0.762 118.562 119.600 -0.460 0.000 2.117 29 M HA -0.235 4.246 4.480 0.001 0.000 0.262 29 M C 2.319 178.224 176.300 -0.658 0.000 1.065 29 M CA 1.864 56.760 55.300 -0.673 0.000 1.114 29 M CB -0.463 31.795 32.600 -0.571 0.000 1.361 29 M HN 0.219 nan 8.290 nan 0.000 0.408 30 K N 1.001 121.004 120.400 -0.662 0.000 2.032 30 K HA -0.187 4.133 4.320 0.001 0.000 0.209 30 K C 1.844 178.333 176.600 -0.185 0.000 1.048 30 K CA 1.544 57.557 56.287 -0.456 0.000 0.927 30 K CB 0.013 32.186 32.500 -0.544 0.000 0.712 30 K HN 0.219 nan 8.250 nan 0.000 0.441 31 K N -0.252 120.012 120.400 -0.227 0.000 2.211 31 K HA -0.072 4.249 4.320 0.001 0.000 0.203 31 K C 2.050 178.551 176.600 -0.165 0.000 1.050 31 K CA 0.918 57.111 56.287 -0.157 0.000 0.945 31 K CB -0.000 32.418 32.500 -0.137 0.000 0.732 31 K HN 0.247 nan 8.250 nan 0.000 0.451 32 A N 0.838 123.510 122.820 -0.248 0.000 1.897 32 A HA -0.185 4.136 4.320 0.001 0.000 0.215 32 A C 2.037 179.562 177.584 -0.098 0.000 1.181 32 A CA 1.108 53.017 52.037 -0.212 0.000 0.620 32 A CB -0.661 18.093 19.000 -0.411 0.000 0.821 32 A HN 0.453 nan 8.150 nan 0.000 0.443 33 Y N 1.170 121.316 120.300 -0.257 0.000 2.097 33 Y HA -0.222 4.327 4.550 -0.000 0.000 0.282 33 Y C 2.084 177.964 175.900 -0.034 0.000 1.152 33 Y CA 2.230 60.295 58.100 -0.057 0.000 1.136 33 Y CB -0.629 37.771 38.460 -0.101 0.000 0.975 33 Y HN 0.455 nan 8.280 nan 0.000 0.498 34 E N 0.125 119.999 120.200 -0.545 0.000 2.085 34 E HA -0.238 4.112 4.350 0.001 0.000 0.194 34 E C 2.109 178.521 176.600 -0.313 0.000 0.994 34 E CA 1.457 57.521 56.400 -0.560 0.000 0.801 34 E CB -0.446 29.096 29.700 -0.264 0.000 0.743 34 E HN 0.476 nan 8.360 nan 0.000 0.453 35 L N 1.413 122.523 121.223 -0.187 0.000 2.046 35 L HA -0.189 4.152 4.340 0.001 0.000 0.208 35 L C 2.437 179.251 176.870 -0.093 0.000 1.077 35 L CA 2.241 57.014 54.840 -0.113 0.000 0.747 35 L CB -0.664 41.352 42.059 -0.070 0.000 0.896 35 L HN 0.103 nan 8.230 nan 0.000 0.432 36 S N -1.983 113.672 115.700 -0.075 0.000 2.382 36 S HA -0.135 4.335 4.470 0.001 0.000 0.228 36 S C 1.878 176.438 174.600 -0.066 0.000 1.027 36 S CA 1.355 59.538 58.200 -0.029 0.000 0.991 36 S CB -1.072 62.161 63.200 0.054 0.000 0.823 36 S HN 0.250 nan 8.310 nan 0.000 0.469 37 V N 1.956 121.777 119.914 -0.154 0.000 2.346 37 V HA 0.013 4.133 4.120 0.001 0.000 0.244 37 V C 2.583 178.608 176.094 -0.115 0.000 1.037 37 V CA 1.476 63.688 62.300 -0.147 0.000 1.029 37 V CB -0.836 30.829 31.823 -0.264 0.000 0.663 37 V HN 0.416 nan 8.190 nan 0.000 0.454 38 L N -0.481 120.657 121.223 -0.142 0.000 2.042 38 L HA -0.206 4.134 4.340 0.001 0.000 0.210 38 L C 1.995 178.828 176.870 -0.062 0.000 1.076 38 L CA 1.457 56.239 54.840 -0.096 0.000 0.749 38 L CB -0.450 41.549 42.059 -0.101 0.000 0.893 38 L HN 0.408 nan 8.230 nan 0.000 0.432 39 C N -1.239 118.027 119.300 -0.057 0.000 3.104 39 C HA 0.221 4.681 4.460 0.001 0.000 0.284 39 C C 0.645 175.620 174.990 -0.025 0.000 1.326 39 C CA -0.871 58.126 59.018 -0.035 0.000 1.725 39 C CB -0.963 26.759 27.740 -0.030 0.000 2.156 39 C HN 0.594 nan 8.230 nan 0.000 0.638 40 D N 0.991 121.375 120.400 -0.027 0.000 2.737 40 D HA -0.169 4.472 4.640 0.001 0.000 0.238 40 D C -0.062 176.234 176.300 -0.006 0.000 1.157 40 D CA 0.865 54.856 54.000 -0.015 0.000 0.694 40 D CB -1.202 39.591 40.800 -0.010 0.000 1.021 40 D HN 0.708 nan 8.370 nan 0.000 0.420 41 C N -0.298 119.000 119.300 -0.005 0.000 2.848 41 C HA 0.851 5.311 4.460 0.001 0.000 0.317 41 C C 0.161 175.157 174.990 0.011 0.000 1.260 41 C CA -1.152 57.868 59.018 0.004 0.000 1.656 41 C CB 1.855 29.597 27.740 0.003 0.000 2.174 41 C HN 0.454 nan 8.230 nan 0.000 0.479 42 E N 0.463 120.670 120.200 0.011 0.000 2.151 42 E HA 0.738 5.089 4.350 0.001 0.000 0.275 42 E C -1.221 175.387 176.600 0.013 0.000 0.936 42 E CA -0.356 56.049 56.400 0.008 0.000 0.777 42 E CB 0.967 30.669 29.700 0.003 0.000 1.108 42 E HN 0.638 nan 8.360 nan 0.000 0.401 43 I N 2.629 123.214 120.570 0.024 0.000 2.608 43 I HA 0.606 4.776 4.170 0.001 0.000 0.295 43 I C -0.631 175.489 176.117 0.005 0.000 1.049 43 I CA -0.893 60.443 61.300 0.060 0.000 1.063 43 I CB 2.088 40.195 38.000 0.179 0.000 1.248 43 I HN 0.487 nan 8.210 nan 0.000 0.424 44 A N 5.875 128.703 122.820 0.012 0.000 2.393 44 A HA 0.866 5.186 4.320 0.001 0.000 0.306 44 A C -1.636 175.976 177.584 0.046 0.000 1.050 44 A CA -0.460 51.559 52.037 -0.030 0.000 0.724 44 A CB 1.765 20.719 19.000 -0.076 0.000 1.248 44 A HN 0.561 nan 8.150 nan 0.000 0.424 45 L N 2.806 124.088 121.223 0.098 0.000 2.409 45 L HA 0.749 5.089 4.340 0.001 0.000 0.272 45 L C -1.313 175.570 176.870 0.022 0.000 0.980 45 L CA -0.258 54.637 54.840 0.091 0.000 0.826 45 L CB 1.350 43.517 42.059 0.181 0.000 1.268 45 L HN 0.619 nan 8.230 nan 0.000 0.407 46 I N 6.332 126.881 120.570 -0.035 0.000 2.466 46 I HA 0.483 4.654 4.170 0.001 0.000 0.289 46 I C -0.881 175.156 176.117 -0.134 0.000 1.026 46 I CA -0.449 60.777 61.300 -0.124 0.000 1.078 46 I CB 1.818 39.725 38.000 -0.155 0.000 1.249 46 I HN 0.479 nan 8.210 nan 0.000 0.429 47 I N 5.968 126.439 120.570 -0.165 0.000 2.499 47 I HA 0.398 4.568 4.170 0.001 0.000 0.288 47 I C -1.134 174.946 176.117 -0.061 0.000 1.048 47 I CA -0.425 60.857 61.300 -0.031 0.000 1.062 47 I CB 1.924 39.985 38.000 0.101 0.000 1.238 47 I HN 0.338 nan 8.210 nan 0.000 0.426 48 F N 5.093 125.172 119.950 0.215 0.000 2.426 48 F HA 0.333 4.861 4.527 0.001 0.000 0.348 48 F C 0.594 176.482 175.800 0.148 0.000 1.124 48 F CA -0.821 57.300 58.000 0.202 0.000 1.008 48 F CB 1.281 40.344 39.000 0.105 0.000 1.139 48 F HN 0.532 nan 8.300 nan 0.000 0.452 49 N N 0.207 119.092 118.700 0.307 0.000 2.364 49 N HA 0.057 4.798 4.740 0.001 0.000 0.264 49 N C 1.020 176.532 175.510 0.003 0.000 1.263 49 N CA -0.052 52.970 53.050 -0.046 0.000 0.959 49 N CB 0.202 38.445 38.487 -0.406 0.000 1.204 49 N HN 0.494 nan 8.380 nan 0.000 0.550 50 S N -2.117 113.521 115.700 -0.104 0.000 2.419 50 S HA -0.130 4.340 4.470 0.001 0.000 0.235 50 S C 1.428 176.017 174.600 -0.019 0.000 1.019 50 S CA 0.758 58.927 58.200 -0.052 0.000 0.982 50 S CB -0.827 62.326 63.200 -0.080 0.000 0.789 50 S HN 0.821 nan 8.310 nan 0.000 0.490 51 A N 0.810 123.626 122.820 -0.007 0.000 2.370 51 A HA 0.429 4.749 4.320 0.001 0.000 0.238 51 A C 0.793 178.409 177.584 0.053 0.000 1.289 51 A CA -0.067 51.980 52.037 0.018 0.000 0.885 51 A CB -0.737 18.274 19.000 0.019 0.000 0.961 51 A HN 0.418 nan 8.150 nan 0.000 0.499 52 N N -0.923 117.827 118.700 0.085 0.000 2.741 52 N HA -0.182 4.559 4.740 0.001 0.000 0.250 52 N C 0.065 175.705 175.510 0.216 0.000 1.115 52 N CA 1.181 54.305 53.050 0.123 0.000 0.724 52 N CB -1.321 37.176 38.487 0.016 0.000 1.090 52 N HN 0.765 nan 8.380 nan 0.000 0.558 53 R N 0.454 121.095 120.500 0.236 0.000 2.357 53 R HA 0.409 4.750 4.340 0.001 0.000 0.296 53 R C -0.350 176.074 176.300 0.208 0.000 1.052 53 R CA -0.617 55.577 56.100 0.155 0.000 0.988 53 R CB 0.454 30.824 30.300 0.117 0.000 1.025 53 R HN 0.174 nan 8.270 nan 0.000 0.469 54 L N 5.218 126.425 121.223 -0.027 0.000 2.264 54 L HA 0.442 4.782 4.340 0.001 0.000 0.289 54 L C -1.656 175.000 176.870 -0.356 0.000 1.044 54 L CA 0.155 54.915 54.840 -0.133 0.000 0.807 54 L CB 0.735 42.741 42.059 -0.088 0.000 1.192 54 L HN 0.482 nan 8.230 nan 0.000 0.425 55 F N 3.982 123.878 119.950 -0.090 0.000 2.507 55 F HA 0.632 5.159 4.527 0.001 0.000 0.325 55 F C 0.024 175.777 175.800 -0.078 0.000 1.116 55 F CA -0.494 57.492 58.000 -0.022 0.000 0.930 55 F CB 1.732 40.771 39.000 0.065 0.000 1.146 55 F HN 0.601 nan 8.300 nan 0.000 0.447 56 Q N 2.339 122.197 119.800 0.097 0.000 2.456 56 Q HA 0.691 5.031 4.340 0.001 0.000 0.283 56 Q C -2.135 173.936 176.000 0.118 0.000 1.084 56 Q CA -1.154 54.681 55.803 0.054 0.000 0.801 56 Q CB 3.362 32.082 28.738 -0.030 0.000 1.434 56 Q HN 0.698 nan 8.270 nan 0.000 0.419 57 Y N 0.084 120.371 120.300 -0.022 0.000 2.513 57 Y HA 0.763 5.313 4.550 0.001 0.000 0.340 57 Y C -2.203 173.683 175.900 -0.023 0.000 1.055 57 Y CA -0.503 57.585 58.100 -0.019 0.000 1.020 57 Y CB 2.280 40.722 38.460 -0.029 0.000 1.301 57 Y HN 1.009 nan 8.280 nan 0.000 0.453 58 A N 2.971 125.137 122.820 -1.089 0.000 2.459 58 A HA 0.490 4.810 4.320 0.001 0.000 0.296 58 A C 0.361 177.328 177.584 -1.029 0.000 1.039 58 A CA -0.169 51.347 52.037 -0.867 0.000 0.698 58 A CB 0.961 19.743 19.000 -0.363 0.000 1.261 58 A HN 1.222 nan 8.150 nan 0.000 0.405 59 S N 1.605 116.877 115.700 -0.712 0.000 2.359 59 S HA -0.192 4.279 4.470 0.001 0.000 0.224 59 S C 1.555 176.075 174.600 -0.134 0.000 1.035 59 S CA 2.483 60.545 58.200 -0.230 0.000 1.018 59 S CB -0.810 62.407 63.200 0.028 0.000 0.876 59 S HN 1.372 nan 8.310 nan 0.000 0.448 60 T N -0.931 113.545 114.554 -0.131 0.000 3.535 60 T HA 0.304 4.654 4.350 0.001 0.000 0.223 60 T C -0.191 174.455 174.700 -0.090 0.000 0.933 60 T CA 0.558 62.614 62.100 -0.074 0.000 1.445 60 T CB -0.681 68.162 68.868 -0.041 0.000 1.286 60 T HN 0.406 nan 8.240 nan 0.000 0.436 61 D N -0.788 119.560 120.400 -0.087 0.000 2.970 61 D HA 0.421 5.062 4.640 0.001 0.000 0.230 61 D C 0.629 176.882 176.300 -0.079 0.000 1.276 61 D CA -0.624 53.331 54.000 -0.075 0.000 0.910 61 D CB 1.797 42.573 40.800 -0.041 0.000 1.590 61 D HN 0.115 nan 8.370 nan 0.000 0.551 62 M N 2.842 122.388 119.600 -0.091 0.000 2.082 62 M HA -0.120 4.360 4.480 0.001 0.000 0.258 62 M C 1.376 177.651 176.300 -0.042 0.000 1.069 62 M CA 1.844 57.096 55.300 -0.080 0.000 1.102 62 M CB -0.401 32.153 32.600 -0.076 0.000 1.336 62 M HN 0.616 nan 8.290 nan 0.000 0.404 63 D N -0.457 119.926 120.400 -0.028 0.000 2.116 63 D HA -0.247 4.394 4.640 0.001 0.000 0.193 63 D C 2.166 178.468 176.300 0.004 0.000 0.998 63 D CA 1.599 55.595 54.000 -0.007 0.000 0.836 63 D CB -0.263 40.534 40.800 -0.005 0.000 0.951 63 D HN 0.470 nan 8.370 nan 0.000 0.449 64 R N 0.134 120.633 120.500 -0.003 0.000 2.080 64 R HA -0.134 4.206 4.340 0.001 0.000 0.236 64 R C 2.475 178.788 176.300 0.022 0.000 1.137 64 R CA 1.675 57.780 56.100 0.009 0.000 0.943 64 R CB -0.314 29.985 30.300 -0.002 0.000 0.846 64 R HN 0.077 nan 8.270 nan 0.000 0.431 65 V N 1.458 121.373 119.914 0.002 0.000 2.295 65 V HA -0.248 3.873 4.120 0.001 0.000 0.246 65 V C 2.412 178.536 176.094 0.050 0.000 1.049 65 V CA 1.730 64.037 62.300 0.013 0.000 1.024 65 V CB -0.435 31.371 31.823 -0.029 0.000 0.648 65 V HN 0.355 nan 8.190 nan 0.000 0.447 66 L N -0.955 120.288 121.223 0.032 0.000 2.093 66 L HA -0.137 4.204 4.340 0.001 0.000 0.208 66 L C 2.435 179.383 176.870 0.131 0.000 1.085 66 L CA 1.240 56.121 54.840 0.067 0.000 0.755 66 L CB -0.503 41.568 42.059 0.019 0.000 0.904 66 L HN 0.306 nan 8.230 nan 0.000 0.435 67 L N 0.127 121.405 121.223 0.092 0.000 2.012 67 L HA -0.266 4.075 4.340 0.001 0.000 0.210 67 L C 2.781 179.728 176.870 0.128 0.000 1.073 67 L CA 1.514 56.411 54.840 0.094 0.000 0.748 67 L CB -0.397 41.699 42.059 0.062 0.000 0.891 67 L HN 0.263 nan 8.230 nan 0.000 0.431 68 K N -0.796 119.685 120.400 0.134 0.000 2.097 68 K HA -0.274 4.047 4.320 0.001 0.000 0.206 68 K C 2.246 179.001 176.600 0.258 0.000 1.049 68 K CA 1.619 58.015 56.287 0.182 0.000 0.933 68 K CB -0.267 32.327 32.500 0.156 0.000 0.717 68 K HN 0.179 nan 8.250 nan 0.000 0.442 69 Y N 1.788 122.132 120.300 0.074 0.000 2.165 69 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 69 Y C 2.323 178.310 175.900 0.144 0.000 1.155 69 Y CA 2.361 60.486 58.100 0.042 0.000 1.164 69 Y CB -0.584 37.869 38.460 -0.011 0.000 0.978 69 Y HN 0.274 nan 8.280 nan 0.000 0.513 70 T N -2.507 112.174 114.554 0.212 0.000 2.977 70 T HA -0.171 4.180 4.350 0.001 0.000 0.271 70 T C 1.379 176.117 174.700 0.062 0.000 1.105 70 T CA 1.591 63.764 62.100 0.122 0.000 1.116 70 T CB -0.398 68.546 68.868 0.126 0.000 0.878 70 T HN 0.545 nan 8.240 nan 0.000 0.509 71 E N -0.265 120.000 120.200 0.109 0.000 2.285 71 E HA 0.066 4.417 4.350 0.001 0.000 0.194 71 E C -0.467 176.093 176.600 -0.065 0.000 0.997 71 E CA 0.219 56.634 56.400 0.026 0.000 0.845 71 E CB 0.019 29.724 29.700 0.008 0.000 0.782 71 E HN 0.610 nan 8.360 nan 0.000 0.491 72 Y N 0.601 120.795 120.300 -0.177 0.000 2.304 72 Y HA 0.021 4.572 4.550 0.001 0.000 0.328 72 Y C 1.616 177.406 175.900 -0.184 0.000 1.123 72 Y CA -0.659 57.328 58.100 -0.188 0.000 1.218 72 Y CB 1.308 39.615 38.460 -0.255 0.000 1.207 72 Y HN -0.081 nan 8.280 nan 0.000 0.495 73 S N 0.593 116.286 115.700 -0.012 0.000 2.414 73 S HA 0.018 4.489 4.470 0.001 0.000 0.227 73 S C 0.083 174.683 174.600 0.000 0.000 1.022 73 S CA 0.689 58.880 58.200 -0.016 0.000 0.958 73 S CB -0.229 62.958 63.200 -0.021 0.000 0.797 73 S HN 0.788 nan 8.310 nan 0.000 0.493 74 E N 0.520 120.739 120.200 0.032 0.000 2.388 74 E HA 0.523 4.873 4.350 0.001 0.000 0.280 74 E C -3.324 173.321 176.600 0.075 0.000 1.019 74 E CA -1.983 54.439 56.400 0.036 0.000 0.806 74 E CB 0.723 30.447 29.700 0.040 0.000 1.246 74 E HN 0.093 nan 8.360 nan 0.000 0.443 75 P HA 0.105 nan 4.420 nan 0.000 0.279 75 P C -0.089 177.284 177.300 0.121 0.000 1.252 75 P CA -0.371 62.776 63.100 0.078 0.000 0.811 75 P CB 1.170 32.915 31.700 0.076 0.000 1.035 76 H N 0.447 119.541 119.070 0.041 0.000 2.470 76 H HA 0.059 4.615 4.556 0.001 0.000 0.289 76 H C -0.027 175.319 175.328 0.029 0.000 1.033 76 H CA 0.723 56.794 56.048 0.040 0.000 1.331 76 H CB 0.809 30.596 29.762 0.041 0.000 1.414 76 H HN 0.559 nan 8.280 nan 0.000 0.545 77 E N 0.571 120.761 120.200 -0.017 0.000 2.291 77 E HA 0.232 4.583 4.350 0.001 0.000 0.276 77 E C -1.718 174.883 176.600 0.000 0.000 0.896 77 E CA -0.521 55.839 56.400 -0.067 0.000 0.774 77 E CB 2.072 31.739 29.700 -0.055 0.000 1.227 77 E HN 0.064 nan 8.360 nan 0.000 0.413 78 S N 3.493 119.190 115.700 -0.005 0.000 2.561 78 S HA 0.687 5.157 4.470 0.001 0.000 0.303 78 S C -1.137 173.469 174.600 0.009 0.000 1.110 78 S CA -0.675 57.536 58.200 0.019 0.000 1.034 78 S CB 1.029 64.248 63.200 0.031 0.000 1.010 78 S HN 0.525 nan 8.310 nan 0.000 0.482 79 R N 1.553 122.062 120.500 0.014 0.000 2.807 79 R HA 0.797 5.137 4.340 0.001 0.000 0.276 79 R C -0.721 175.588 176.300 0.014 0.000 0.979 79 R CA -0.353 55.753 56.100 0.009 0.000 0.928 79 R CB 2.114 32.416 30.300 0.005 0.000 1.191 79 R HN 0.634 nan 8.270 nan 0.000 0.471 80 T N 0.123 114.685 114.554 0.012 0.000 2.841 80 T HA 0.285 4.636 4.350 0.001 0.000 0.296 80 T C 0.427 175.134 174.700 0.012 0.000 1.166 80 T CA -0.642 61.467 62.100 0.015 0.000 1.007 80 T CB 1.210 70.088 68.868 0.017 0.000 1.253 80 T HN 0.539 nan 8.240 nan 0.000 0.511 81 N N 0.726 119.435 118.700 0.014 0.000 2.060 81 N HA -0.111 4.630 4.740 0.001 0.000 0.195 81 N C 1.841 177.356 175.510 0.009 0.000 1.028 81 N CA 2.197 55.254 53.050 0.012 0.000 0.861 81 N CB -0.743 37.753 38.487 0.015 0.000 1.029 81 N HN 0.628 nan 8.380 nan 0.000 0.428 82 T N 1.491 116.050 114.554 0.009 0.000 2.635 82 T HA -0.149 4.201 4.350 0.001 0.000 0.267 82 T C 1.157 175.859 174.700 0.004 0.000 1.040 82 T CA 1.545 63.649 62.100 0.007 0.000 1.156 82 T CB -0.438 68.434 68.868 0.007 0.000 0.863 82 T HN 0.303 nan 8.240 nan 0.000 0.430 83 D N 0.863 121.265 120.400 0.004 0.000 2.123 83 D HA -0.048 4.593 4.640 0.001 0.000 0.196 83 D C 2.134 178.434 176.300 0.000 0.000 0.992 83 D CA 0.958 54.959 54.000 0.001 0.000 0.833 83 D CB -0.309 40.491 40.800 0.000 0.000 0.954 83 D HN 0.387 nan 8.370 nan 0.000 0.455 84 I N 0.669 121.240 120.570 0.001 0.000 2.252 84 I HA -0.193 3.977 4.170 0.001 0.000 0.245 84 I C 2.620 178.737 176.117 0.000 0.000 1.102 84 I CA 0.412 61.712 61.300 0.000 0.000 1.385 84 I CB -0.092 37.909 38.000 0.001 0.000 1.064 84 I HN -0.034 nan 8.210 nan 0.000 0.414 85 L N 0.600 121.824 121.223 0.002 0.000 2.017 85 L HA -0.230 4.110 4.340 0.001 0.000 0.208 85 L C 2.745 179.616 176.870 0.001 0.000 1.073 85 L CA 1.577 56.418 54.840 0.002 0.000 0.745 85 L CB -0.370 41.691 42.059 0.003 0.000 0.894 85 L HN 0.291 nan 8.230 nan 0.000 0.432 86 E N -0.960 119.241 120.200 0.001 0.000 2.077 86 E HA -0.207 4.143 4.350 0.001 0.000 0.193 86 E C 1.976 178.575 176.600 -0.001 0.000 0.989 86 E CA 1.841 58.241 56.400 -0.000 0.000 0.800 86 E CB -0.414 29.286 29.700 -0.000 0.000 0.746 86 E HN 0.498 nan 8.360 nan 0.000 0.452 87 T N 2.020 116.573 114.554 -0.002 0.000 2.833 87 T HA -0.086 4.264 4.350 0.001 0.000 0.269 87 T C 2.050 176.749 174.700 -0.002 0.000 1.054 87 T CA 0.744 62.843 62.100 -0.003 0.000 1.135 87 T CB -0.095 68.771 68.868 -0.004 0.000 0.869 87 T HN 0.083 nan 8.240 nan 0.000 0.466 88 L N 0.259 121.481 121.223 -0.002 0.000 2.068 88 L HA -0.023 4.318 4.340 0.001 0.000 0.204 88 L C 2.593 179.462 176.870 -0.001 0.000 1.076 88 L CA 1.226 56.065 54.840 -0.002 0.000 0.753 88 L CB -0.422 41.635 42.059 -0.002 0.000 0.910 88 L HN 0.217 nan 8.230 nan 0.000 0.439 89 K N 0.321 120.720 120.400 -0.001 0.000 1.987 89 K HA -0.189 4.131 4.320 0.001 0.000 0.216 89 K C 1.177 177.776 176.600 -0.001 0.000 1.051 89 K CA 1.123 57.409 56.287 -0.000 0.000 0.942 89 K CB -0.367 32.133 32.500 0.000 0.000 0.722 89 K HN 0.204 nan 8.250 nan 0.000 0.444 90 R N 1.827 122.326 120.500 -0.001 0.000 2.298 90 R HA 0.161 4.502 4.340 0.001 0.000 0.310 90 R C -0.694 175.606 176.300 -0.002 0.000 1.068 90 R CA -0.066 56.033 56.100 -0.001 0.000 0.957 90 R CB 0.564 30.864 30.300 -0.001 0.000 1.003 90 R HN 0.225 nan 8.270 nan 0.000 0.454 91 R N 0.000 120.499 120.500 -0.001 0.000 2.786 91 R HA 0.000 4.340 4.340 0.001 0.000 0.208 91 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 91 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535