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 2p9x_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGRDILTKT IILALREVAP GLEAVLEAHL RATLNSGIEL AYDDPQKFKE DATA SEQUENCE AVSKLFGEYS ARLLEMVIIS KLKGRLGEDI EANSLEELVS EIRKIYGE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.409 174.600 -0.318 0.000 1.055 2 S CA 0.000 58.058 58.200 -0.237 0.000 1.107 2 S CB 0.000 63.074 63.200 -0.210 0.000 0.593 3 K N 0.835 121.035 120.400 -0.333 0.000 2.057 3 K HA 0.112 4.435 4.320 0.006 0.000 0.207 3 K C 2.118 178.309 176.600 -0.681 0.000 1.049 3 K CA 2.116 58.123 56.287 -0.466 0.000 0.931 3 K CB -1.060 31.130 32.500 -0.517 0.000 0.714 3 K HN 0.717 nan 8.250 nan 0.000 0.440 4 G N 0.051 108.405 108.800 -0.744 0.000 2.402 4 G HA2 -0.275 3.689 3.960 0.006 0.000 0.216 4 G HA3 -0.275 3.689 3.960 0.006 0.000 0.216 4 G C 1.536 176.196 174.900 -0.400 0.000 1.162 4 G CA 0.781 45.574 45.100 -0.510 0.000 0.777 4 G HN 0.248 nan 8.290 nan 0.000 0.539 5 R N 0.194 120.219 120.500 -0.791 0.000 2.081 5 R HA -0.089 4.255 4.340 0.006 0.000 0.235 5 R C 2.214 178.254 176.300 -0.433 0.000 1.131 5 R CA 1.749 57.240 56.100 -1.015 0.000 0.960 5 R CB -0.333 29.276 30.300 -1.151 0.000 0.856 5 R HN 0.333 nan 8.270 nan 0.000 0.436 6 D N 0.246 120.435 120.400 -0.352 0.000 2.097 6 D HA -0.184 4.460 4.640 0.006 0.000 0.195 6 D C 1.757 177.961 176.300 -0.160 0.000 0.989 6 D CA 1.128 54.997 54.000 -0.219 0.000 0.827 6 D CB -0.119 40.561 40.800 -0.199 0.000 0.966 6 D HN 0.241 nan 8.370 nan 0.000 0.456 7 I N 0.013 120.480 120.570 -0.173 0.000 2.226 7 I HA -0.155 4.018 4.170 0.006 0.000 0.245 7 I C 2.178 178.272 176.117 -0.039 0.000 1.100 7 I CA 0.849 62.101 61.300 -0.081 0.000 1.374 7 I CB -0.446 37.529 38.000 -0.041 0.000 1.057 7 I HN 0.138 nan 8.210 nan 0.000 0.413 8 L N -0.302 120.897 121.223 -0.039 0.000 2.027 8 L HA -0.154 4.189 4.340 0.006 0.000 0.206 8 L C 2.421 179.267 176.870 -0.040 0.000 1.074 8 L CA 2.286 57.124 54.840 -0.004 0.000 0.745 8 L CB -1.216 40.880 42.059 0.061 0.000 0.898 8 L HN 0.246 nan 8.230 nan 0.000 0.433 9 T N -0.270 114.242 114.554 -0.069 0.000 2.708 9 T HA -0.243 4.110 4.350 0.006 0.000 0.266 9 T C 1.868 176.545 174.700 -0.039 0.000 1.037 9 T CA 1.817 63.878 62.100 -0.065 0.000 1.146 9 T CB -0.225 68.595 68.868 -0.079 0.000 0.865 9 T HN 0.355 nan 8.240 nan 0.000 0.435 10 K N 0.471 120.846 120.400 -0.040 0.000 2.063 10 K HA -0.146 4.177 4.320 0.006 0.000 0.208 10 K C 2.306 178.903 176.600 -0.006 0.000 1.048 10 K CA 1.637 57.911 56.287 -0.022 0.000 0.928 10 K CB -0.325 32.159 32.500 -0.027 0.000 0.713 10 K HN 0.221 nan 8.250 nan 0.000 0.442 11 T N 1.644 116.196 114.554 -0.004 0.000 2.720 11 T HA -0.126 4.228 4.350 0.006 0.000 0.268 11 T C 1.838 176.547 174.700 0.016 0.000 1.037 11 T CA 1.611 63.717 62.100 0.009 0.000 1.144 11 T CB -0.143 68.733 68.868 0.015 0.000 0.864 11 T HN 0.214 nan 8.240 nan 0.000 0.444 12 I N 0.389 120.963 120.570 0.008 0.000 2.202 12 I HA -0.109 4.064 4.170 0.006 0.000 0.242 12 I C 2.263 178.410 176.117 0.049 0.000 1.091 12 I CA 1.241 62.559 61.300 0.030 0.000 1.368 12 I CB -0.407 37.593 38.000 0.000 0.000 1.058 12 I HN 0.209 nan 8.210 nan 0.000 0.410 13 I N 0.702 121.293 120.570 0.034 0.000 2.208 13 I HA -0.323 3.850 4.170 0.006 0.000 0.245 13 I C 2.445 178.584 176.117 0.037 0.000 1.097 13 I CA 1.605 62.929 61.300 0.040 0.000 1.363 13 I CB -0.300 37.715 38.000 0.025 0.000 1.051 13 I HN 0.216 nan 8.210 nan 0.000 0.413 14 L N 0.210 121.449 121.223 0.027 0.000 2.141 14 L HA -0.144 4.200 4.340 0.006 0.000 0.209 14 L C 2.810 179.698 176.870 0.029 0.000 1.094 14 L CA 1.030 55.884 54.840 0.024 0.000 0.763 14 L CB -0.702 41.367 42.059 0.018 0.000 0.908 14 L HN 0.236 nan 8.230 nan 0.000 0.437 15 A N 0.339 123.181 122.820 0.036 0.000 1.898 15 A HA -0.131 4.192 4.320 0.006 0.000 0.216 15 A C 2.248 179.860 177.584 0.046 0.000 1.181 15 A CA 1.205 53.266 52.037 0.040 0.000 0.620 15 A CB -0.566 18.463 19.000 0.049 0.000 0.819 15 A HN 0.340 nan 8.150 nan 0.000 0.442 16 L N -1.095 120.164 121.223 0.059 0.000 2.046 16 L HA -0.184 4.159 4.340 0.006 0.000 0.208 16 L C 2.808 179.706 176.870 0.047 0.000 1.077 16 L CA 1.497 56.377 54.840 0.066 0.000 0.747 16 L CB -0.511 41.600 42.059 0.087 0.000 0.896 16 L HN 0.360 nan 8.230 nan 0.000 0.432 17 R N -0.179 120.344 120.500 0.040 0.000 2.148 17 R HA -0.167 4.177 4.340 0.006 0.000 0.227 17 R C 2.140 178.454 176.300 0.022 0.000 1.103 17 R CA 1.023 57.141 56.100 0.030 0.000 0.983 17 R CB -0.166 30.150 30.300 0.026 0.000 0.874 17 R HN 0.424 nan 8.270 nan 0.000 0.451 18 E N 0.749 120.962 120.200 0.022 0.000 2.152 18 E HA -0.125 4.228 4.350 0.006 0.000 0.192 18 E C 1.748 178.354 176.600 0.011 0.000 0.983 18 E CA 0.831 57.241 56.400 0.016 0.000 0.818 18 E CB 0.267 29.977 29.700 0.016 0.000 0.758 18 E HN 0.078 nan 8.360 nan 0.000 0.467 19 V N 0.887 120.808 119.914 0.013 0.000 2.237 19 V HA -0.052 4.071 4.120 0.006 0.000 0.245 19 V C 0.994 177.086 176.094 -0.003 0.000 1.046 19 V CA 1.441 63.741 62.300 0.001 0.000 1.007 19 V CB -0.309 31.513 31.823 -0.001 0.000 0.638 19 V HN 0.442 nan 8.190 nan 0.000 0.445 20 A N -2.089 120.734 122.820 0.006 0.000 2.599 20 A HA 0.614 4.937 4.320 0.006 0.000 0.294 20 A C -2.446 175.149 177.584 0.018 0.000 1.055 20 A CA -0.507 51.534 52.037 0.007 0.000 0.683 20 A CB 0.398 19.397 19.000 -0.002 0.000 1.278 20 A HN 0.100 nan 8.150 nan 0.000 0.412 21 P HA -0.087 nan 4.420 nan 0.000 0.216 21 P C 1.412 178.730 177.300 0.030 0.000 1.150 21 P CA 2.215 65.328 63.100 0.022 0.000 0.843 21 P CB 0.249 31.959 31.700 0.017 0.000 0.787 22 G N -1.265 107.555 108.800 0.034 0.000 2.939 22 G HA2 -0.071 3.892 3.960 0.006 0.000 0.210 22 G HA3 -0.071 3.892 3.960 0.006 0.000 0.210 22 G C 1.281 176.220 174.900 0.066 0.000 1.160 22 G CA -0.107 45.021 45.100 0.046 0.000 0.770 22 G HN 0.167 nan 8.290 nan 0.000 0.543 23 L N 0.979 122.243 121.223 0.069 0.000 2.042 23 L HA -0.007 4.336 4.340 0.006 0.000 0.210 23 L C 2.501 179.434 176.870 0.106 0.000 1.076 23 L CA 2.356 57.256 54.840 0.101 0.000 0.749 23 L CB -0.433 41.676 42.059 0.084 0.000 0.893 23 L HN 0.414 nan 8.230 nan 0.000 0.432 24 E N -0.700 119.549 120.200 0.083 0.000 2.058 24 E HA -0.266 4.087 4.350 0.006 0.000 0.194 24 E C 2.071 178.717 176.600 0.077 0.000 0.997 24 E CA 1.342 57.791 56.400 0.082 0.000 0.801 24 E CB -0.190 29.548 29.700 0.063 0.000 0.746 24 E HN 0.601 nan 8.360 nan 0.000 0.450 25 A N 0.392 123.251 122.820 0.065 0.000 1.930 25 A HA -0.113 4.210 4.320 0.006 0.000 0.217 25 A C 2.392 180.013 177.584 0.061 0.000 1.175 25 A CA 1.355 53.425 52.037 0.056 0.000 0.627 25 A CB -0.549 18.478 19.000 0.045 0.000 0.815 25 A HN 0.234 nan 8.150 nan 0.000 0.443 26 V N -0.326 119.633 119.914 0.076 0.000 2.270 26 V HA -0.207 3.916 4.120 0.006 0.000 0.245 26 V C 2.482 178.613 176.094 0.062 0.000 1.043 26 V CA 1.940 64.284 62.300 0.074 0.000 1.014 26 V CB -0.714 31.181 31.823 0.121 0.000 0.645 26 V HN 0.596 nan 8.190 nan 0.000 0.447 27 L N 0.278 121.555 121.223 0.090 0.000 2.083 27 L HA -0.144 4.200 4.340 0.006 0.000 0.209 27 L C 2.305 179.234 176.870 0.097 0.000 1.083 27 L CA 1.907 56.797 54.840 0.083 0.000 0.752 27 L CB -0.763 41.370 42.059 0.123 0.000 0.899 27 L HN 0.383 nan 8.230 nan 0.000 0.433 28 E N -0.542 119.711 120.200 0.089 0.000 2.150 28 E HA -0.159 4.194 4.350 0.006 0.000 0.193 28 E C 2.180 178.810 176.600 0.050 0.000 0.985 28 E CA 0.954 57.397 56.400 0.073 0.000 0.814 28 E CB -0.246 29.493 29.700 0.065 0.000 0.752 28 E HN 0.656 nan 8.360 nan 0.000 0.466 29 A N 0.943 123.793 122.820 0.051 0.000 1.902 29 A HA -0.242 4.081 4.320 0.006 0.000 0.217 29 A C 1.943 179.548 177.584 0.036 0.000 1.181 29 A CA 1.950 54.008 52.037 0.036 0.000 0.623 29 A CB -0.709 18.312 19.000 0.035 0.000 0.818 29 A HN 0.311 nan 8.150 nan 0.000 0.443 30 H N -0.022 119.013 119.070 -0.058 0.000 2.321 30 H HA -0.002 4.558 4.556 0.007 0.000 0.300 30 H C 1.726 177.012 175.328 -0.069 0.000 1.087 30 H CA 1.996 57.990 56.048 -0.090 0.000 1.319 30 H CB -0.301 29.366 29.762 -0.158 0.000 1.379 30 H HN 0.348 nan 8.280 nan 0.000 0.501 31 L N -0.390 120.768 121.223 -0.108 0.000 2.083 31 L HA -0.137 4.207 4.340 0.006 0.000 0.209 31 L C 2.733 179.539 176.870 -0.108 0.000 1.083 31 L CA 1.402 56.159 54.840 -0.137 0.000 0.752 31 L CB -0.335 41.727 42.059 0.004 0.000 0.899 31 L HN 0.204 nan 8.230 nan 0.000 0.433 32 R N 0.734 121.200 120.500 -0.058 0.000 2.066 32 R HA -0.091 4.252 4.340 0.006 0.000 0.232 32 R C 2.220 178.482 176.300 -0.064 0.000 1.131 32 R CA 1.769 57.844 56.100 -0.041 0.000 0.955 32 R CB -0.688 29.603 30.300 -0.015 0.000 0.851 32 R HN 0.281 nan 8.270 nan 0.000 0.432 33 A N -0.876 121.896 122.820 -0.080 0.000 1.930 33 A HA -0.116 4.207 4.320 0.006 0.000 0.217 33 A C 2.111 179.628 177.584 -0.112 0.000 1.175 33 A CA 2.004 53.993 52.037 -0.079 0.000 0.627 33 A CB -0.847 18.117 19.000 -0.059 0.000 0.815 33 A HN 0.617 nan 8.150 nan 0.000 0.443 34 T N -3.884 110.551 114.554 -0.198 0.000 3.040 34 T HA 0.333 4.687 4.350 0.006 0.000 0.252 34 T C 1.142 175.754 174.700 -0.146 0.000 1.064 34 T CA 0.888 62.865 62.100 -0.204 0.000 1.110 34 T CB -0.048 68.602 68.868 -0.364 0.000 0.921 34 T HN 0.232 nan 8.240 nan 0.000 0.480 35 L N 0.255 121.399 121.223 -0.131 0.000 3.217 35 L HA 0.424 4.768 4.340 0.006 0.000 0.288 35 L C 0.403 177.247 176.870 -0.043 0.000 1.202 35 L CA -0.318 54.477 54.840 -0.075 0.000 1.027 35 L CB 0.016 42.035 42.059 -0.067 0.000 1.427 35 L HN 0.193 nan 8.230 nan 0.000 0.600 36 N N 1.045 119.718 118.700 -0.046 0.000 2.714 36 N HA -0.193 4.551 4.740 0.006 0.000 0.252 36 N C -0.739 174.766 175.510 -0.009 0.000 1.014 36 N CA 0.835 53.871 53.050 -0.024 0.000 0.735 36 N CB -0.589 37.887 38.487 -0.019 0.000 0.924 36 N HN 0.323 nan 8.380 nan 0.000 0.540 37 S N -1.841 113.857 115.700 -0.004 0.000 2.667 37 S HA 0.921 5.395 4.470 0.006 0.000 0.292 37 S C 0.550 175.174 174.600 0.040 0.000 1.126 37 S CA -0.356 57.858 58.200 0.023 0.000 0.881 37 S CB 2.082 65.306 63.200 0.040 0.000 1.132 37 S HN 0.505 nan 8.310 nan 0.000 0.492 38 G N -0.059 108.777 108.800 0.060 0.000 2.887 38 G HA2 0.534 4.497 3.960 0.006 0.000 0.277 38 G HA3 0.534 4.497 3.960 0.006 0.000 0.277 38 G C 0.499 175.474 174.900 0.125 0.000 1.346 38 G CA -0.691 44.454 45.100 0.074 0.000 1.058 38 G HN 0.564 nan 8.290 nan 0.000 0.535 39 I N 1.173 121.819 120.570 0.126 0.000 2.567 39 I HA -0.103 4.070 4.170 0.006 0.000 0.257 39 I C 2.720 178.857 176.117 0.032 0.000 1.184 39 I CA 1.106 62.498 61.300 0.154 0.000 1.451 39 I CB -0.735 37.332 38.000 0.112 0.000 1.089 39 I HN 0.707 nan 8.210 nan 0.000 0.441 40 E N 0.999 121.215 120.200 0.027 0.000 2.333 40 E HA -0.233 4.120 4.350 0.006 0.000 0.198 40 E C 2.126 178.745 176.600 0.031 0.000 1.007 40 E CA 0.749 57.150 56.400 0.002 0.000 0.845 40 E CB -0.841 28.858 29.700 -0.001 0.000 0.766 40 E HN 0.369 nan 8.360 nan 0.000 0.507 41 L N 1.392 122.658 121.223 0.071 0.000 2.187 41 L HA -0.058 4.286 4.340 0.006 0.000 0.213 41 L C 2.403 179.292 176.870 0.032 0.000 1.100 41 L CA 1.694 56.603 54.840 0.114 0.000 0.765 41 L CB -0.654 41.540 42.059 0.225 0.000 0.904 41 L HN 0.163 nan 8.230 nan 0.000 0.437 42 A N -1.318 121.338 122.820 -0.273 0.000 1.940 42 A HA -0.289 4.034 4.320 0.006 0.000 0.219 42 A C 2.231 179.694 177.584 -0.202 0.000 1.176 42 A CA 1.984 53.641 52.037 -0.633 0.000 0.631 42 A CB -0.962 17.309 19.000 -1.215 0.000 0.814 42 A HN 0.647 nan 8.150 nan 0.000 0.446 43 Y N 0.601 120.785 120.300 -0.193 0.000 2.262 43 Y HA -0.052 4.501 4.550 0.005 0.000 0.295 43 Y C 1.763 177.629 175.900 -0.057 0.000 1.121 43 Y CA 1.446 59.481 58.100 -0.108 0.000 1.144 43 Y CB 0.034 38.436 38.460 -0.096 0.000 1.043 43 Y HN 0.306 nan 8.280 nan 0.000 0.528 44 D N -0.320 120.174 120.400 0.155 0.000 2.144 44 D HA -0.122 4.522 4.640 0.006 0.000 0.199 44 D C 0.116 176.411 176.300 -0.009 0.000 0.984 44 D CA 1.695 55.748 54.000 0.090 0.000 0.834 44 D CB 0.017 40.886 40.800 0.115 0.000 0.955 44 D HN 0.315 nan 8.370 nan 0.000 0.465 45 D N -1.272 119.132 120.400 0.006 0.000 2.668 45 D HA 0.066 4.709 4.640 0.006 0.000 0.247 45 D C -1.989 174.342 176.300 0.051 0.000 1.268 45 D CA -1.297 52.711 54.000 0.013 0.000 0.842 45 D CB 1.399 42.222 40.800 0.039 0.000 1.399 45 D HN -0.126 nan 8.370 nan 0.000 0.530 46 P HA -0.224 nan 4.420 nan 0.000 0.216 46 P C 1.449 178.824 177.300 0.125 0.000 1.150 46 P CA 1.035 64.171 63.100 0.059 0.000 0.843 46 P CB 0.634 32.324 31.700 -0.016 0.000 0.787 47 Q N 0.430 120.272 119.800 0.069 0.000 2.050 47 Q HA -0.181 4.163 4.340 0.006 0.000 0.202 47 Q C 2.495 178.541 176.000 0.076 0.000 0.980 47 Q CA 1.695 57.535 55.803 0.061 0.000 0.840 47 Q CB -0.269 28.485 28.738 0.028 0.000 0.898 47 Q HN 0.103 nan 8.270 nan 0.000 0.424 48 K N -0.517 119.932 120.400 0.081 0.000 2.097 48 K HA -0.166 4.158 4.320 0.006 0.000 0.205 48 K C 1.881 178.544 176.600 0.105 0.000 1.050 48 K CA 1.152 57.482 56.287 0.072 0.000 0.938 48 K CB -0.240 32.296 32.500 0.061 0.000 0.718 48 K HN 0.228 nan 8.250 nan 0.000 0.442 49 F N 1.773 121.733 119.950 0.016 0.000 2.102 49 F HA -0.167 4.364 4.527 0.007 0.000 0.298 49 F C 1.841 177.664 175.800 0.039 0.000 1.105 49 F CA 1.661 59.680 58.000 0.031 0.000 1.239 49 F CB 0.025 39.046 39.000 0.035 0.000 0.991 49 F HN -0.101 nan 8.300 nan 0.000 0.474 50 K N 0.227 120.726 120.400 0.165 0.000 2.057 50 K HA -0.197 4.126 4.320 0.006 0.000 0.207 50 K C 2.000 178.576 176.600 -0.040 0.000 1.049 50 K CA 1.982 58.300 56.287 0.051 0.000 0.931 50 K CB -0.268 32.298 32.500 0.109 0.000 0.714 50 K HN 0.391 nan 8.250 nan 0.000 0.440 51 E N 0.178 120.370 120.200 -0.014 0.000 2.077 51 E HA -0.192 4.161 4.350 0.006 0.000 0.193 51 E C 2.019 178.596 176.600 -0.038 0.000 0.989 51 E CA 1.057 57.444 56.400 -0.021 0.000 0.800 51 E CB -0.086 29.611 29.700 -0.005 0.000 0.746 51 E HN 0.348 nan 8.360 nan 0.000 0.452 52 A N 0.805 123.586 122.820 -0.065 0.000 1.902 52 A HA -0.139 4.185 4.320 0.006 0.000 0.217 52 A C 2.479 180.046 177.584 -0.028 0.000 1.181 52 A CA 1.146 53.168 52.037 -0.025 0.000 0.623 52 A CB -0.588 18.352 19.000 -0.099 0.000 0.818 52 A HN 0.120 nan 8.150 nan 0.000 0.443 53 V N -0.469 119.310 119.914 -0.225 0.000 2.427 53 V HA -0.190 3.933 4.120 0.006 0.000 0.248 53 V C 2.756 178.772 176.094 -0.130 0.000 1.051 53 V CA 2.199 64.363 62.300 -0.227 0.000 1.048 53 V CB -0.715 30.949 31.823 -0.265 0.000 0.666 53 V HN 0.640 nan 8.190 nan 0.000 0.456 54 S N -0.625 115.026 115.700 -0.081 0.000 2.399 54 S HA -0.217 4.256 4.470 0.006 0.000 0.231 54 S C 2.032 176.597 174.600 -0.059 0.000 1.022 54 S CA 1.581 59.756 58.200 -0.043 0.000 0.983 54 S CB -0.200 62.978 63.200 -0.037 0.000 0.803 54 S HN 0.617 nan 8.310 nan 0.000 0.480 55 K N 0.119 120.481 120.400 -0.063 0.000 2.217 55 K HA 0.003 4.326 4.320 0.006 0.000 0.202 55 K C 1.912 178.383 176.600 -0.216 0.000 1.051 55 K CA 0.911 57.163 56.287 -0.057 0.000 0.952 55 K CB -0.180 32.352 32.500 0.053 0.000 0.736 55 K HN 0.301 nan 8.250 nan 0.000 0.453 56 L N -0.547 120.384 121.223 -0.487 0.000 2.049 56 L HA -0.007 4.337 4.340 0.006 0.000 0.203 56 L C 1.154 177.616 176.870 -0.681 0.000 1.074 56 L CA 1.864 56.154 54.840 -0.917 0.000 0.749 56 L CB -0.001 41.213 42.059 -1.409 0.000 0.907 56 L HN 0.000 nan 8.230 nan 0.000 0.439 57 F N -0.280 119.574 119.950 -0.159 0.000 2.746 57 F HA 0.625 5.150 4.527 -0.002 0.000 0.320 57 F C 1.021 176.805 175.800 -0.026 0.000 1.097 57 F CA -0.033 57.919 58.000 -0.080 0.000 1.195 57 F CB -0.071 38.891 39.000 -0.063 0.000 1.056 57 F HN 0.163 nan 8.300 nan 0.000 0.562 58 G N 0.592 109.462 108.800 0.117 0.000 2.619 58 G HA2 -0.181 3.782 3.960 0.006 0.000 0.686 58 G HA3 -0.181 3.782 3.960 0.006 0.000 0.686 58 G C 0.285 175.225 174.900 0.067 0.000 1.256 58 G CA -0.385 44.774 45.100 0.099 0.000 0.826 58 G HN 0.162 nan 8.290 nan 0.000 0.619 59 E N -0.677 119.510 120.200 -0.021 0.000 2.150 59 E HA -0.078 4.275 4.350 0.006 0.000 0.193 59 E C 1.931 178.453 176.600 -0.131 0.000 0.985 59 E CA 1.632 57.957 56.400 -0.124 0.000 0.814 59 E CB -0.081 29.466 29.700 -0.255 0.000 0.752 59 E HN 0.601 nan 8.360 nan 0.000 0.466 60 Y N 0.168 120.481 120.300 0.023 0.000 2.181 60 Y HA -0.182 4.371 4.550 0.005 0.000 0.288 60 Y C 2.688 178.596 175.900 0.014 0.000 1.146 60 Y CA 1.289 59.398 58.100 0.015 0.000 1.164 60 Y CB -0.314 38.150 38.460 0.007 0.000 0.982 60 Y HN -0.009 nan 8.280 nan 0.000 0.515 61 S N -0.117 115.690 115.700 0.177 0.000 2.368 61 S HA -0.176 4.297 4.470 0.006 0.000 0.224 61 S C 2.339 176.992 174.600 0.087 0.000 1.029 61 S CA 0.898 59.154 58.200 0.094 0.000 0.988 61 S CB -0.686 62.562 63.200 0.080 0.000 0.838 61 S HN 0.505 nan 8.310 nan 0.000 0.462 62 A N 2.213 125.087 122.820 0.089 0.000 1.933 62 A HA -0.102 4.222 4.320 0.006 0.000 0.218 62 A C 2.187 179.806 177.584 0.059 0.000 1.175 62 A CA 1.099 53.175 52.037 0.065 0.000 0.628 62 A CB -0.392 18.622 19.000 0.023 0.000 0.814 62 A HN 0.215 nan 8.150 nan 0.000 0.444 63 R N -0.478 120.047 120.500 0.041 0.000 2.081 63 R HA -0.027 4.316 4.340 0.006 0.000 0.235 63 R C 2.098 178.430 176.300 0.054 0.000 1.131 63 R CA 1.233 57.356 56.100 0.039 0.000 0.960 63 R CB -0.907 29.405 30.300 0.019 0.000 0.856 63 R HN 0.609 nan 8.270 nan 0.000 0.436 64 L N 0.459 121.718 121.223 0.059 0.000 2.046 64 L HA -0.213 4.131 4.340 0.006 0.000 0.208 64 L C 2.461 179.362 176.870 0.052 0.000 1.077 64 L CA 0.814 55.683 54.840 0.049 0.000 0.747 64 L CB -0.489 41.591 42.059 0.035 0.000 0.896 64 L HN 0.130 nan 8.230 nan 0.000 0.432 65 L N 0.116 121.378 121.223 0.066 0.000 2.056 65 L HA -0.220 4.123 4.340 0.006 0.000 0.207 65 L C 2.484 179.418 176.870 0.106 0.000 1.078 65 L CA 1.835 56.730 54.840 0.091 0.000 0.749 65 L CB -0.553 41.581 42.059 0.126 0.000 0.901 65 L HN 0.290 nan 8.230 nan 0.000 0.433 66 E N -0.708 119.557 120.200 0.109 0.000 2.058 66 E HA -0.285 4.068 4.350 0.006 0.000 0.194 66 E C 2.153 178.795 176.600 0.071 0.000 0.997 66 E CA 1.882 58.345 56.400 0.105 0.000 0.801 66 E CB -0.219 29.537 29.700 0.092 0.000 0.746 66 E HN 0.574 nan 8.360 nan 0.000 0.450 67 M N 0.034 119.669 119.600 0.057 0.000 2.117 67 M HA -0.167 4.316 4.480 0.006 0.000 0.262 67 M C 2.315 178.640 176.300 0.041 0.000 1.065 67 M CA 1.105 56.431 55.300 0.044 0.000 1.114 67 M CB -0.036 32.587 32.600 0.038 0.000 1.361 67 M HN 0.079 nan 8.290 nan 0.000 0.408 68 V N 0.568 120.510 119.914 0.046 0.000 2.358 68 V HA -0.242 3.881 4.120 0.006 0.000 0.246 68 V C 2.183 178.303 176.094 0.044 0.000 1.047 68 V CA 1.671 63.996 62.300 0.041 0.000 1.035 68 V CB -0.486 31.363 31.823 0.042 0.000 0.658 68 V HN 0.424 nan 8.190 nan 0.000 0.452 69 I N -0.337 120.268 120.570 0.057 0.000 2.179 69 I HA -0.271 3.902 4.170 0.006 0.000 0.242 69 I C 2.293 178.434 176.117 0.039 0.000 1.088 69 I CA 1.839 63.170 61.300 0.051 0.000 1.357 69 I CB -0.332 37.705 38.000 0.062 0.000 1.051 69 I HN 0.235 nan 8.210 nan 0.000 0.409 70 I N -0.150 120.444 120.570 0.040 0.000 2.226 70 I HA -0.316 3.858 4.170 0.006 0.000 0.245 70 I C 2.783 178.917 176.117 0.028 0.000 1.100 70 I CA 1.425 62.745 61.300 0.032 0.000 1.374 70 I CB -0.356 37.663 38.000 0.031 0.000 1.057 70 I HN 0.214 nan 8.210 nan 0.000 0.413 71 S N 0.527 116.244 115.700 0.028 0.000 2.368 71 S HA -0.174 4.300 4.470 0.006 0.000 0.225 71 S C 2.126 176.740 174.600 0.023 0.000 1.030 71 S CA 1.326 59.541 58.200 0.023 0.000 0.999 71 S CB -0.039 63.174 63.200 0.022 0.000 0.844 71 S HN 0.231 nan 8.310 nan 0.000 0.459 72 K N 0.627 121.043 120.400 0.026 0.000 2.057 72 K HA 0.049 4.373 4.320 0.006 0.000 0.206 72 K C 2.058 178.674 176.600 0.027 0.000 1.050 72 K CA 0.727 57.030 56.287 0.026 0.000 0.935 72 K CB -0.841 31.675 32.500 0.027 0.000 0.715 72 K HN 0.354 nan 8.250 nan 0.000 0.439 73 L N 1.754 122.996 121.223 0.031 0.000 2.141 73 L HA -0.103 4.241 4.340 0.006 0.000 0.209 73 L C 2.231 179.121 176.870 0.033 0.000 1.094 73 L CA 1.620 56.483 54.840 0.037 0.000 0.763 73 L CB -0.268 41.816 42.059 0.043 0.000 0.908 73 L HN 0.031 nan 8.230 nan 0.000 0.437 74 K N -0.821 119.595 120.400 0.026 0.000 2.020 74 K HA -0.133 4.191 4.320 0.006 0.000 0.212 74 K C 1.593 178.202 176.600 0.016 0.000 1.050 74 K CA 1.441 57.739 56.287 0.019 0.000 0.929 74 K CB -0.677 31.833 32.500 0.016 0.000 0.714 74 K HN 0.455 nan 8.250 nan 0.000 0.443 75 G N -0.375 108.436 108.800 0.017 0.000 3.234 75 G HA2 -0.109 3.854 3.960 0.006 0.000 0.221 75 G HA3 -0.109 3.854 3.960 0.006 0.000 0.221 75 G C 1.139 176.049 174.900 0.018 0.000 1.229 75 G CA 0.017 45.126 45.100 0.015 0.000 0.909 75 G HN 0.155 nan 8.290 nan 0.000 0.510 76 R N -1.290 119.224 120.500 0.023 0.000 2.302 76 R HA 0.398 4.742 4.340 0.006 0.000 0.187 76 R C 1.937 178.257 176.300 0.032 0.000 0.904 76 R CA 0.138 56.256 56.100 0.030 0.000 1.105 76 R CB -0.047 30.276 30.300 0.038 0.000 1.239 76 R HN 0.277 nan 8.270 nan 0.000 0.620 77 L N -1.494 119.747 121.223 0.031 0.000 2.370 77 L HA 0.485 4.829 4.340 0.006 0.000 0.191 77 L C 0.777 177.643 176.870 -0.008 0.000 1.203 77 L CA 0.296 55.146 54.840 0.017 0.000 0.825 77 L CB -0.141 41.932 42.059 0.025 0.000 1.048 77 L HN 0.196 nan 8.230 nan 0.000 0.487 78 G N -0.380 108.415 108.800 -0.008 0.000 2.683 78 G HA2 0.341 4.305 3.960 0.006 0.000 0.299 78 G HA3 0.341 4.305 3.960 0.006 0.000 0.299 78 G C -0.653 174.244 174.900 -0.004 0.000 1.432 78 G CA -0.227 44.864 45.100 -0.014 0.000 0.978 78 G HN 0.114 nan 8.290 nan 0.000 0.513 79 E N 1.539 121.737 120.200 -0.003 0.000 2.335 79 E HA 0.032 4.385 4.350 0.006 0.000 0.191 79 E C 0.771 177.370 176.600 -0.001 0.000 1.150 79 E CA 0.352 56.753 56.400 0.000 0.000 1.001 79 E CB 0.218 29.918 29.700 0.001 0.000 1.127 79 E HN 0.538 nan 8.360 nan 0.000 0.462 80 D N -0.528 119.869 120.400 -0.004 0.000 2.510 80 D HA 0.008 4.651 4.640 0.006 0.000 0.234 80 D C 0.649 176.946 176.300 -0.005 0.000 1.178 80 D CA -0.138 53.859 54.000 -0.005 0.000 0.816 80 D CB 0.386 41.181 40.800 -0.009 0.000 1.143 80 D HN 0.371 nan 8.370 nan 0.000 0.526 81 I N -0.226 120.341 120.570 -0.004 0.000 2.948 81 I HA 0.063 4.237 4.170 0.006 0.000 0.290 81 I C 0.745 176.863 176.117 0.001 0.000 1.226 81 I CA 0.209 61.507 61.300 -0.003 0.000 1.413 81 I CB 0.866 38.867 38.000 0.001 0.000 1.352 81 I HN -0.292 nan 8.210 nan 0.000 0.597 82 E N 3.322 123.523 120.200 0.001 0.000 2.473 82 E HA 0.231 4.584 4.350 0.006 0.000 0.204 82 E C 0.837 177.440 176.600 0.005 0.000 0.994 82 E CA 0.111 56.512 56.400 0.003 0.000 0.945 82 E CB 0.361 30.061 29.700 0.001 0.000 0.990 82 E HN 0.833 nan 8.360 nan 0.000 0.493 83 A N 2.097 124.921 122.820 0.006 0.000 2.615 83 A HA -0.127 4.196 4.320 0.006 0.000 0.240 83 A C 0.861 178.452 177.584 0.011 0.000 1.003 83 A CA 0.610 52.652 52.037 0.009 0.000 0.778 83 A CB 0.007 19.014 19.000 0.011 0.000 0.907 83 A HN 0.125 nan 8.150 nan 0.000 0.507 84 N N -0.291 118.416 118.700 0.011 0.000 2.181 84 N HA 0.093 4.836 4.740 0.006 0.000 0.207 84 N C -0.097 175.423 175.510 0.017 0.000 1.182 84 N CA 0.863 53.921 53.050 0.013 0.000 0.893 84 N CB 0.548 39.041 38.487 0.010 0.000 1.032 84 N HN 0.847 nan 8.380 nan 0.000 0.513 85 S N -0.800 114.911 115.700 0.017 0.000 2.651 85 S HA 0.370 4.843 4.470 0.006 0.000 0.279 85 S C 0.588 175.203 174.600 0.025 0.000 1.148 85 S CA -0.681 57.533 58.200 0.023 0.000 0.837 85 S CB 1.733 64.943 63.200 0.017 0.000 1.138 85 S HN -0.097 nan 8.310 nan 0.000 0.478 86 L N 1.242 122.488 121.223 0.038 0.000 2.093 86 L HA 0.129 4.472 4.340 0.006 0.000 0.208 86 L C 2.222 179.094 176.870 0.003 0.000 1.085 86 L CA 2.049 56.909 54.840 0.032 0.000 0.755 86 L CB -1.179 40.923 42.059 0.071 0.000 0.904 86 L HN 0.892 nan 8.230 nan 0.000 0.435 87 E N -0.266 119.937 120.200 0.005 0.000 2.085 87 E HA -0.228 4.125 4.350 0.006 0.000 0.194 87 E C 2.121 178.706 176.600 -0.024 0.000 0.994 87 E CA 1.647 58.036 56.400 -0.018 0.000 0.801 87 E CB -0.177 29.518 29.700 -0.009 0.000 0.743 87 E HN 0.570 nan 8.360 nan 0.000 0.453 88 E N -0.049 120.145 120.200 -0.010 0.000 2.106 88 E HA -0.146 4.207 4.350 0.006 0.000 0.192 88 E C 1.961 178.557 176.600 -0.007 0.000 0.984 88 E CA 0.442 56.837 56.400 -0.008 0.000 0.806 88 E CB -0.032 29.668 29.700 -0.001 0.000 0.750 88 E HN 0.112 nan 8.360 nan 0.000 0.458 89 L N 0.581 121.803 121.223 -0.002 0.000 2.017 89 L HA -0.159 4.184 4.340 0.006 0.000 0.208 89 L C 2.185 179.057 176.870 0.004 0.000 1.073 89 L CA 1.352 56.196 54.840 0.007 0.000 0.745 89 L CB -0.266 41.801 42.059 0.014 0.000 0.894 89 L HN -0.061 nan 8.230 nan 0.000 0.432 90 V N -1.120 118.775 119.914 -0.032 0.000 2.343 90 V HA -0.249 3.874 4.120 0.006 0.000 0.247 90 V C 2.562 178.614 176.094 -0.070 0.000 1.051 90 V CA 1.798 64.049 62.300 -0.082 0.000 1.036 90 V CB -0.711 30.988 31.823 -0.206 0.000 0.654 90 V HN 0.478 nan 8.190 nan 0.000 0.451 91 S N -0.560 115.106 115.700 -0.056 0.000 2.382 91 S HA -0.243 4.231 4.470 0.006 0.000 0.228 91 S C 1.973 176.571 174.600 -0.004 0.000 1.027 91 S CA 1.699 59.877 58.200 -0.037 0.000 0.991 91 S CB -0.235 62.947 63.200 -0.030 0.000 0.823 91 S HN 0.683 nan 8.310 nan 0.000 0.469 92 E N 0.553 120.757 120.200 0.006 0.000 2.072 92 E HA -0.017 4.336 4.350 0.006 0.000 0.190 92 E C 1.956 178.581 176.600 0.042 0.000 0.982 92 E CA 0.776 57.184 56.400 0.015 0.000 0.803 92 E CB -0.145 29.561 29.700 0.010 0.000 0.755 92 E HN 0.457 nan 8.360 nan 0.000 0.453 93 I N 0.719 121.340 120.570 0.086 0.000 2.226 93 I HA -0.297 3.876 4.170 0.006 0.000 0.245 93 I C 2.436 178.708 176.117 0.258 0.000 1.100 93 I CA 1.124 62.544 61.300 0.200 0.000 1.374 93 I CB -0.242 37.916 38.000 0.263 0.000 1.057 93 I HN 0.050 nan 8.210 nan 0.000 0.413 94 R N 0.863 121.465 120.500 0.170 0.000 2.081 94 R HA -0.169 4.174 4.340 0.006 0.000 0.235 94 R C 2.306 178.677 176.300 0.119 0.000 1.131 94 R CA 1.351 57.548 56.100 0.161 0.000 0.960 94 R CB -0.249 30.089 30.300 0.063 0.000 0.856 94 R HN 0.379 nan 8.270 nan 0.000 0.436 95 K N 0.429 120.867 120.400 0.062 0.000 2.057 95 K HA -0.044 4.279 4.320 0.006 0.000 0.206 95 K C 2.097 178.699 176.600 0.003 0.000 1.050 95 K CA 1.077 57.381 56.287 0.028 0.000 0.935 95 K CB -0.071 32.433 32.500 0.007 0.000 0.715 95 K HN 0.126 nan 8.250 nan 0.000 0.439 96 I N -0.113 120.438 120.570 -0.032 0.000 2.226 96 I HA -0.278 3.896 4.170 0.006 0.000 0.245 96 I C 1.481 177.450 176.117 -0.246 0.000 1.100 96 I CA 1.465 62.662 61.300 -0.171 0.000 1.374 96 I CB -0.099 37.731 38.000 -0.284 0.000 1.057 96 I HN 0.171 nan 8.210 nan 0.000 0.413 97 Y N 0.562 120.878 120.300 0.027 0.000 2.457 97 Y HA 0.275 4.828 4.550 0.005 0.000 0.263 97 Y C 1.587 177.502 175.900 0.025 0.000 1.164 97 Y CA 0.190 58.306 58.100 0.026 0.000 1.274 97 Y CB -0.048 38.433 38.460 0.034 0.000 1.097 97 Y HN 0.222 nan 8.280 nan 0.000 0.523 98 G N 1.703 110.584 108.800 0.135 0.000 2.359 98 G HA2 -0.266 3.697 3.960 0.006 0.000 0.298 98 G HA3 -0.266 3.697 3.960 0.006 0.000 0.298 98 G C -0.200 174.763 174.900 0.105 0.000 1.030 98 G CA 0.319 45.473 45.100 0.091 0.000 1.149 98 G HN 0.453 nan 8.290 nan 0.000 0.512 99 E N 0.000 120.276 120.200 0.126 0.000 2.725 99 E HA 0.000 4.353 4.350 0.006 0.000 0.291 99 E CA 0.000 56.470 56.400 0.116 0.000 0.976 99 E CB 0.000 29.798 29.700 0.163 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440