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 1cih_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGAHSGQAE DATA SEQUENCE GYSYTDAIIK KNVLWDENNM SEYLTNPXKY IPGTKMASGG LKKEKDRNDL DATA SEQUENCE ITYLKKAAE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.740 174.700 0.067 0.000 1.109 -5 T CA 0.000 62.147 62.100 0.078 0.000 1.349 -5 T CB 0.000 68.951 68.868 0.139 0.000 0.612 -4 E N -0.341 119.918 120.200 0.099 0.000 2.858 -4 E HA 0.364 4.732 4.350 0.029 0.000 0.195 -4 E C -1.469 175.207 176.600 0.127 0.000 0.952 -4 E CA -0.287 56.161 56.400 0.080 0.000 1.294 -4 E CB 1.072 30.814 29.700 0.071 0.000 1.048 -4 E HN 0.420 nan 8.360 nan 0.000 0.485 -3 F N 1.851 121.806 119.950 0.009 0.000 2.467 -3 F HA 0.510 5.052 4.527 0.024 0.000 0.336 -3 F C -1.004 174.794 175.800 -0.004 0.000 1.123 -3 F CA -0.682 57.322 58.000 0.006 0.000 0.964 -3 F CB 0.914 39.919 39.000 0.008 0.000 1.136 -3 F HN -0.409 nan 8.300 nan 0.000 0.447 -2 K N 5.219 125.092 120.400 -0.878 0.000 2.345 -2 K HA 0.663 5.000 4.320 0.029 0.000 0.255 -2 K C -0.223 175.679 176.600 -1.164 0.000 0.934 -2 K CA -0.699 55.115 56.287 -0.787 0.000 0.801 -2 K CB 1.999 34.285 32.500 -0.356 0.000 1.137 -2 K HN 0.854 nan 8.250 nan 0.000 0.424 2 S N 0.264 115.989 115.700 0.043 0.000 2.422 2 S HA 0.555 5.043 4.470 0.029 0.000 0.298 2 S C 1.375 176.020 174.600 0.076 0.000 1.118 2 S CA 0.693 58.920 58.200 0.044 0.000 1.083 2 S CB 0.970 64.186 63.200 0.027 0.000 0.971 2 S HN 1.582 nan 8.310 nan 0.000 0.478 3 A N 5.840 128.714 122.820 0.090 0.000 1.969 3 A HA 0.003 4.341 4.320 0.029 0.000 0.218 3 A C 2.080 179.726 177.584 0.103 0.000 1.169 3 A CA 1.178 53.305 52.037 0.151 0.000 0.635 3 A CB -0.357 18.734 19.000 0.152 0.000 0.810 3 A HN 0.872 nan 8.150 nan 0.000 0.445 4 K N -0.370 120.060 120.400 0.050 0.000 2.026 4 K HA -0.161 4.177 4.320 0.029 0.000 0.208 4 K C 2.181 178.763 176.600 -0.030 0.000 1.048 4 K CA 1.762 58.053 56.287 0.006 0.000 0.929 4 K CB -0.128 32.376 32.500 0.008 0.000 0.713 4 K HN 0.435 nan 8.250 nan 0.000 0.439 5 K N 0.215 120.612 120.400 -0.005 0.000 2.097 5 K HA -0.104 4.234 4.320 0.029 0.000 0.205 5 K C 2.066 178.650 176.600 -0.027 0.000 1.050 5 K CA 1.481 57.761 56.287 -0.012 0.000 0.938 5 K CB -0.231 32.275 32.500 0.009 0.000 0.718 5 K HN 0.242 nan 8.250 nan 0.000 0.442 6 G N 0.092 108.892 108.800 -0.001 0.000 2.408 6 G HA2 -0.237 3.741 3.960 0.029 0.000 0.217 6 G HA3 -0.237 3.741 3.960 0.029 0.000 0.217 6 G C 1.559 176.300 174.900 -0.264 0.000 1.150 6 G CA 0.781 45.897 45.100 0.027 0.000 0.776 6 G HN 0.410 nan 8.290 nan 0.000 0.542 7 A N 0.826 123.313 122.820 -0.555 0.000 1.940 7 A HA -0.062 4.276 4.320 0.029 0.000 0.219 7 A C 2.625 179.948 177.584 -0.435 0.000 1.176 7 A CA 2.761 54.155 52.037 -1.072 0.000 0.631 7 A CB -0.976 17.618 19.000 -0.676 0.000 0.814 7 A HN 0.556 nan 8.150 nan 0.000 0.446 8 T N -2.594 111.836 114.554 -0.207 0.000 3.043 8 T HA 0.139 4.506 4.350 0.029 0.000 0.263 8 T C 1.748 176.417 174.700 -0.052 0.000 1.094 8 T CA 0.998 63.042 62.100 -0.092 0.000 1.127 8 T CB -0.327 68.504 68.868 -0.061 0.000 0.905 8 T HN 0.250 nan 8.240 nan 0.000 0.490 9 L N -0.623 120.574 121.223 -0.042 0.000 2.072 9 L HA 0.182 4.540 4.340 0.029 0.000 0.205 9 L C 2.355 179.228 176.870 0.004 0.000 1.079 9 L CA 1.143 55.977 54.840 -0.010 0.000 0.752 9 L CB -0.574 41.495 42.059 0.018 0.000 0.906 9 L HN 0.190 nan 8.230 nan 0.000 0.436 10 F N 1.049 120.934 119.950 -0.110 0.000 2.095 10 F HA -0.287 4.256 4.527 0.028 0.000 0.298 10 F C 2.456 178.238 175.800 -0.030 0.000 1.104 10 F CA 1.763 59.737 58.000 -0.042 0.000 1.232 10 F CB -0.084 38.907 39.000 -0.015 0.000 0.987 10 F HN -0.123 nan 8.300 nan 0.000 0.475 11 K N -0.737 119.713 120.400 0.083 0.000 2.057 11 K HA -0.165 4.173 4.320 0.029 0.000 0.207 11 K C 1.996 178.556 176.600 -0.066 0.000 1.049 11 K CA 2.060 58.365 56.287 0.029 0.000 0.931 11 K CB -0.623 31.906 32.500 0.048 0.000 0.714 11 K HN 0.462 nan 8.250 nan 0.000 0.440 12 T N -1.485 113.028 114.554 -0.068 0.000 3.067 12 T HA 0.095 4.462 4.350 0.029 0.000 0.261 12 T C 1.645 176.289 174.700 -0.094 0.000 1.110 12 T CA 0.239 62.299 62.100 -0.067 0.000 1.113 12 T CB 0.233 69.075 68.868 -0.043 0.000 0.917 12 T HN 0.007 nan 8.240 nan 0.000 0.499 13 R N -0.715 119.702 120.500 -0.139 0.000 2.469 13 R HA 0.406 4.764 4.340 0.029 0.000 0.250 13 R C 1.254 177.420 176.300 -0.224 0.000 0.909 13 R CA 0.345 56.358 56.100 -0.145 0.000 1.050 13 R CB -0.083 30.154 30.300 -0.105 0.000 1.256 13 R HN 0.457 nan 8.270 nan 0.000 0.550 14 C N -0.417 118.631 119.300 -0.420 0.000 3.276 14 C HA 0.209 4.687 4.460 0.029 0.000 0.512 14 C C 2.144 176.817 174.990 -0.529 0.000 1.376 14 C CA -0.460 58.234 59.018 -0.541 0.000 2.319 14 C CB -0.594 26.530 27.740 -1.027 0.000 3.330 14 C HN 0.241 nan 8.230 nan 0.000 0.596 15 L N 2.192 123.066 121.223 -0.581 0.000 2.189 15 L HA -0.196 4.161 4.340 0.029 0.000 0.214 15 L C 2.611 179.429 176.870 -0.085 0.000 1.097 15 L CA 2.022 56.736 54.840 -0.211 0.000 0.764 15 L CB -0.806 41.225 42.059 -0.047 0.000 0.900 15 L HN 0.501 nan 8.230 nan 0.000 0.436 16 Q N -1.288 118.445 119.800 -0.112 0.000 2.112 16 Q HA -0.247 4.110 4.340 0.029 0.000 0.206 16 Q C 1.631 177.582 176.000 -0.081 0.000 0.987 16 Q CA 2.397 58.156 55.803 -0.074 0.000 0.858 16 Q CB -0.123 28.568 28.738 -0.078 0.000 0.905 16 Q HN 0.683 nan 8.270 nan 0.000 0.420 17 C N -0.192 119.032 119.300 -0.127 0.000 3.392 17 C HA 0.400 4.877 4.460 0.029 0.000 0.301 17 C C 0.137 174.949 174.990 -0.296 0.000 1.354 17 C CA -0.676 58.209 59.018 -0.221 0.000 1.732 17 C CB -0.380 27.154 27.740 -0.344 0.000 2.269 17 C HN 0.425 nan 8.230 nan 0.000 0.673 18 H N 0.170 119.227 119.070 -0.021 0.000 2.980 18 H HA 0.461 5.035 4.556 0.029 0.000 0.367 18 H C -0.452 175.005 175.328 0.214 0.000 1.206 18 H CA 0.204 56.297 56.048 0.075 0.000 1.126 18 H CB 2.017 31.834 29.762 0.091 0.000 1.838 18 H HN 0.210 nan 8.280 nan 0.000 0.552 19 T N -2.009 112.766 114.554 0.369 0.000 2.932 19 T HA 0.435 4.802 4.350 0.029 0.000 0.289 19 T C 0.388 175.242 174.700 0.257 0.000 1.039 19 T CA -0.606 61.670 62.100 0.295 0.000 1.024 19 T CB 1.896 70.865 68.868 0.167 0.000 1.090 19 T HN 0.302 nan 8.240 nan 0.000 0.496 20 V N 0.070 120.066 119.914 0.136 0.000 3.539 20 V HA 0.206 4.343 4.120 0.029 0.000 0.262 20 V C 0.777 176.947 176.094 0.126 0.000 1.381 20 V CA 0.135 62.448 62.300 0.021 0.000 1.060 20 V CB -0.169 31.483 31.823 -0.284 0.000 0.842 20 V HN 1.014 nan 8.190 nan 0.000 0.445 21 E N 1.939 122.196 120.200 0.094 0.000 2.404 21 E HA -0.031 4.337 4.350 0.029 0.000 0.261 21 E C -0.173 176.359 176.600 -0.114 0.000 1.074 21 E CA -0.401 56.031 56.400 0.053 0.000 0.917 21 E CB 0.693 30.392 29.700 -0.000 0.000 0.965 21 E HN 0.474 nan 8.360 nan 0.000 0.433 22 K N 0.533 120.613 120.400 -0.533 0.000 2.416 22 K HA 0.195 4.533 4.320 0.029 0.000 0.283 22 K C 0.734 177.179 176.600 -0.258 0.000 1.037 22 K CA 0.832 56.715 56.287 -0.674 0.000 0.995 22 K CB -0.114 31.886 32.500 -0.834 0.000 0.938 22 K HN 0.772 nan 8.250 nan 0.000 0.475 23 G N 2.453 111.156 108.800 -0.161 0.000 2.176 23 G HA2 -0.224 3.754 3.960 0.029 0.000 0.253 23 G HA3 -0.224 3.754 3.960 0.029 0.000 0.253 23 G C 0.328 175.184 174.900 -0.073 0.000 0.979 23 G CA -0.175 44.865 45.100 -0.100 0.000 0.641 23 G HN 0.969 nan 8.290 nan 0.000 0.530 24 G N 0.746 109.511 108.800 -0.059 0.000 2.432 24 G HA2 0.632 4.609 3.960 0.029 0.000 0.257 24 G HA3 0.632 4.609 3.960 0.029 0.000 0.257 24 G C -1.545 173.327 174.900 -0.046 0.000 1.238 24 G CA -0.370 44.719 45.100 -0.019 0.000 0.838 24 G HN 0.298 nan 8.290 nan 0.000 0.547 25 P HA 0.189 nan 4.420 nan 0.000 0.279 25 P C -0.594 176.710 177.300 0.007 0.000 1.252 25 P CA -0.521 62.542 63.100 -0.062 0.000 0.811 25 P CB 1.022 32.715 31.700 -0.011 0.000 1.035 26 H N 1.072 120.180 119.070 0.063 0.000 2.652 26 H HA 0.292 4.865 4.556 0.030 0.000 0.349 26 H C 0.857 176.226 175.328 0.069 0.000 1.099 26 H CA 0.376 56.469 56.048 0.076 0.000 1.417 26 H CB 0.820 30.684 29.762 0.171 0.000 1.457 26 H HN 0.385 nan 8.280 nan 0.000 0.568 27 K N 0.918 121.429 120.400 0.184 0.000 1.815 27 K HA 0.232 4.569 4.320 0.029 0.000 0.292 27 K C 1.550 178.200 176.600 0.084 0.000 0.932 27 K CA -0.717 55.623 56.287 0.089 0.000 0.802 27 K CB 0.300 32.822 32.500 0.036 0.000 3.215 27 K HN 0.082 nan 8.250 nan 0.000 1.129 28 V N 1.422 121.335 119.914 -0.002 0.000 2.332 28 V HA -0.157 3.981 4.120 0.029 0.000 0.248 28 V C 1.168 177.279 176.094 0.027 0.000 1.055 28 V CA 2.053 64.352 62.300 -0.002 0.000 1.038 28 V CB -0.546 31.240 31.823 -0.062 0.000 0.651 28 V HN 0.716 nan 8.190 nan 0.000 0.450 29 G N -0.331 108.333 108.800 -0.226 0.000 2.471 29 G HA2 0.600 4.577 3.960 0.029 0.000 0.332 29 G HA3 0.600 4.577 3.960 0.029 0.000 0.332 29 G C -2.929 171.690 174.900 -0.469 0.000 1.176 29 G CA -1.284 43.510 45.100 -0.510 0.000 0.949 29 G HN 0.157 nan 8.290 nan 0.000 0.488 30 P HA 0.062 nan 4.420 nan 0.000 0.274 30 P C -0.258 177.145 177.300 0.172 0.000 1.237 30 P CA -0.661 62.126 63.100 -0.521 0.000 0.793 30 P CB 0.981 32.160 31.700 -0.869 0.000 0.977 31 N N 1.829 120.786 118.700 0.428 0.000 2.454 31 N HA -0.004 4.754 4.740 0.029 0.000 0.254 31 N C 0.397 176.008 175.510 0.169 0.000 1.228 31 N CA 0.118 53.323 53.050 0.258 0.000 0.900 31 N CB 0.299 38.876 38.487 0.150 0.000 1.089 31 N HN 0.352 nan 8.380 nan 0.000 0.449 32 L N 1.949 123.231 121.223 0.100 0.000 2.640 32 L HA 0.113 4.470 4.340 0.029 0.000 0.230 32 L C 0.509 177.357 176.870 -0.037 0.000 1.123 32 L CA -0.400 54.418 54.840 -0.036 0.000 0.900 32 L CB -0.545 41.428 42.059 -0.143 0.000 1.146 32 L HN 0.614 nan 8.230 nan 0.000 0.484 33 H N 0.697 119.749 119.070 -0.030 0.000 3.034 33 H HA 0.172 4.746 4.556 0.030 0.000 0.324 33 H C 1.284 176.604 175.328 -0.014 0.000 1.015 33 H CA 1.197 57.227 56.048 -0.031 0.000 1.429 33 H CB 0.635 30.386 29.762 -0.018 0.000 1.429 33 H HN 0.287 nan 8.280 nan 0.000 0.585 34 G N 4.187 112.854 108.800 -0.221 0.000 2.179 34 G HA2 -0.343 3.635 3.960 0.029 0.000 0.257 34 G HA3 -0.343 3.635 3.960 0.029 0.000 0.257 34 G C 1.097 175.967 174.900 -0.049 0.000 1.010 34 G CA 0.600 45.659 45.100 -0.069 0.000 0.736 34 G HN 0.659 nan 8.290 nan 0.000 0.513 35 I N -0.418 120.054 120.570 -0.163 0.000 2.493 35 I HA 0.263 4.451 4.170 0.029 0.000 0.254 35 I C 1.144 177.087 176.117 -0.290 0.000 1.160 35 I CA 0.069 61.210 61.300 -0.264 0.000 1.445 35 I CB -0.147 37.550 38.000 -0.505 0.000 1.086 35 I HN 0.184 nan 8.210 nan 0.000 0.433 36 F N 1.122 121.038 119.950 -0.057 0.000 2.504 36 F HA 0.422 4.964 4.527 0.026 0.000 0.369 36 F C 1.635 177.438 175.800 0.005 0.000 1.082 36 F CA 0.701 58.689 58.000 -0.019 0.000 1.216 36 F CB 0.316 39.266 39.000 -0.082 0.000 1.108 36 F HN 0.178 nan 8.300 nan 0.000 0.554 37 G N 1.457 110.354 108.800 0.161 0.000 2.241 37 G HA2 -0.168 3.809 3.960 0.029 0.000 0.244 37 G HA3 -0.168 3.809 3.960 0.029 0.000 0.244 37 G C 0.274 175.166 174.900 -0.013 0.000 0.998 37 G CA -0.203 44.932 45.100 0.057 0.000 0.621 37 G HN 1.033 nan 8.290 nan 0.000 0.519 38 A N -0.011 122.832 122.820 0.037 0.000 2.287 38 A HA 0.723 5.061 4.320 0.029 0.000 0.273 38 A C 0.166 177.705 177.584 -0.075 0.000 1.091 38 A CA -0.014 52.053 52.037 0.049 0.000 0.817 38 A CB 0.318 19.385 19.000 0.112 0.000 1.069 38 A HN 0.582 nan 8.150 nan 0.000 0.492 39 H N 0.101 119.140 119.070 -0.051 0.000 2.488 39 H HA 0.433 5.006 4.556 0.028 0.000 0.347 39 H C 0.847 176.073 175.328 -0.170 0.000 1.174 39 H CA 0.560 56.489 56.048 -0.199 0.000 1.307 39 H CB 1.045 30.702 29.762 -0.175 0.000 1.517 39 H HN 0.737 nan 8.280 nan 0.000 0.554 40 S N 0.590 116.149 115.700 -0.235 0.000 2.572 40 S HA 0.292 4.779 4.470 0.029 0.000 0.279 40 S C 1.135 175.577 174.600 -0.263 0.000 1.341 40 S CA -0.206 57.924 58.200 -0.117 0.000 1.043 40 S CB 0.403 63.445 63.200 -0.262 0.000 0.887 40 S HN 1.182 nan 8.310 nan 0.000 0.516 41 G N 1.818 110.255 108.800 -0.605 0.000 2.272 41 G HA2 -0.190 3.787 3.960 0.029 0.000 0.280 41 G HA3 -0.190 3.787 3.960 0.029 0.000 0.280 41 G C 0.278 174.777 174.900 -0.667 0.000 1.067 41 G CA 0.301 44.528 45.100 -1.455 0.000 0.902 41 G HN 0.736 nan 8.290 nan 0.000 0.500 42 Q N -1.492 118.175 119.800 -0.221 0.000 2.140 42 Q HA 0.442 4.800 4.340 0.029 0.000 0.227 42 Q C 1.177 177.301 176.000 0.207 0.000 0.798 42 Q CA 0.479 56.307 55.803 0.042 0.000 0.987 42 Q CB 1.080 29.840 28.738 0.036 0.000 1.161 42 Q HN 1.050 nan 8.270 nan 0.000 0.480 43 A N 2.423 125.463 122.820 0.368 0.000 2.477 43 A HA 0.185 4.523 4.320 0.029 0.000 0.246 43 A C 0.366 178.161 177.584 0.351 0.000 1.078 43 A CA -0.147 52.097 52.037 0.345 0.000 0.770 43 A CB 0.014 19.217 19.000 0.339 0.000 1.011 43 A HN 0.293 nan 8.150 nan 0.000 0.494 44 E N 1.688 122.066 120.200 0.297 0.000 2.366 44 E HA 0.455 4.823 4.350 0.029 0.000 0.266 44 E C 0.779 177.588 176.600 0.348 0.000 1.051 44 E CA -0.100 56.454 56.400 0.257 0.000 0.884 44 E CB 0.503 30.306 29.700 0.171 0.000 1.006 44 E HN 1.737 nan 8.360 nan 0.000 0.417 45 G N 1.968 110.915 108.800 0.245 0.000 2.143 45 G HA2 -0.327 3.651 3.960 0.029 0.000 0.248 45 G HA3 -0.327 3.651 3.960 0.029 0.000 0.248 45 G C -0.706 174.332 174.900 0.230 0.000 0.991 45 G CA 0.562 45.799 45.100 0.227 0.000 0.689 45 G HN 0.609 nan 8.290 nan 0.000 0.522 46 Y N 0.811 121.071 120.300 -0.067 0.000 2.393 46 Y HA 0.642 5.209 4.550 0.029 0.000 0.341 46 Y C 0.264 176.007 175.900 -0.263 0.000 0.988 46 Y CA -0.730 57.140 58.100 -0.383 0.000 1.078 46 Y CB 2.119 39.995 38.460 -0.972 0.000 1.203 46 Y HN 0.325 nan 8.280 nan 0.000 0.453 47 S N 6.508 121.601 115.700 -1.013 0.000 2.464 47 S HA 0.381 4.869 4.470 0.029 0.000 0.313 47 S C -1.165 173.107 174.600 -0.547 0.000 1.078 47 S CA -0.315 57.551 58.200 -0.557 0.000 1.096 47 S CB -0.732 62.239 63.200 -0.381 0.000 1.032 47 S HN 0.578 nan 8.310 nan 0.000 0.498 48 Y N 2.367 122.647 120.300 -0.032 0.000 2.326 48 Y HA 0.347 4.915 4.550 0.030 0.000 0.324 48 Y C 1.669 177.609 175.900 0.066 0.000 1.291 48 Y CA -0.436 57.760 58.100 0.160 0.000 1.348 48 Y CB 0.643 39.227 38.460 0.205 0.000 1.294 48 Y HN 0.639 nan 8.280 nan 0.000 0.525 49 T N -2.413 112.319 114.554 0.296 0.000 2.860 49 T HA 0.043 4.410 4.350 0.029 0.000 0.299 49 T C 0.632 175.408 174.700 0.126 0.000 1.045 49 T CA -0.656 61.541 62.100 0.162 0.000 1.071 49 T CB 0.708 69.661 68.868 0.142 0.000 0.985 49 T HN 0.557 nan 8.240 nan 0.000 0.537 50 D N 1.140 121.583 120.400 0.072 0.000 2.117 50 D HA -0.079 4.578 4.640 0.029 0.000 0.197 50 D C 2.375 178.688 176.300 0.021 0.000 0.987 50 D CA 1.654 55.677 54.000 0.038 0.000 0.829 50 D CB -0.758 40.055 40.800 0.022 0.000 0.961 50 D HN 0.764 nan 8.370 nan 0.000 0.460 51 A N 1.076 123.916 122.820 0.033 0.000 1.892 51 A HA -0.191 4.146 4.320 0.029 0.000 0.218 51 A C 2.350 179.933 177.584 -0.002 0.000 1.188 51 A CA 1.136 53.184 52.037 0.018 0.000 0.631 51 A CB -0.826 18.199 19.000 0.041 0.000 0.822 51 A HN 0.301 nan 8.150 nan 0.000 0.447 52 I N -0.624 119.967 120.570 0.035 0.000 2.439 52 I HA -0.167 4.020 4.170 0.029 0.000 0.251 52 I C 2.060 178.114 176.117 -0.105 0.000 1.139 52 I CA 1.032 62.329 61.300 -0.005 0.000 1.438 52 I CB -0.059 38.010 38.000 0.115 0.000 1.085 52 I HN 0.361 nan 8.210 nan 0.000 0.427 53 I N 0.625 121.138 120.570 -0.094 0.000 2.286 53 I HA -0.246 3.941 4.170 0.029 0.000 0.245 53 I C 2.258 178.308 176.117 -0.112 0.000 1.104 53 I CA 1.021 62.240 61.300 -0.133 0.000 1.397 53 I CB -0.398 37.550 38.000 -0.087 0.000 1.072 53 I HN 0.094 nan 8.210 nan 0.000 0.417 54 K N 0.918 121.267 120.400 -0.084 0.000 2.228 54 K HA -0.141 4.196 4.320 0.029 0.000 0.202 54 K C 2.037 178.574 176.600 -0.106 0.000 1.051 54 K CA 0.745 56.983 56.287 -0.082 0.000 0.960 54 K CB -0.156 32.309 32.500 -0.058 0.000 0.743 54 K HN 0.098 nan 8.250 nan 0.000 0.458 55 K N 2.137 122.461 120.400 -0.128 0.000 2.148 55 K HA -0.153 4.184 4.320 0.029 0.000 0.204 55 K C 0.587 177.073 176.600 -0.191 0.000 1.050 55 K CA 0.918 57.100 56.287 -0.175 0.000 0.942 55 K CB -0.427 31.946 32.500 -0.213 0.000 0.724 55 K HN 0.228 nan 8.250 nan 0.000 0.446 56 N N 0.398 118.988 118.700 -0.183 0.000 2.699 56 N HA -0.171 4.586 4.740 0.029 0.000 0.256 56 N C -1.184 174.222 175.510 -0.175 0.000 0.993 56 N CA 0.248 53.206 53.050 -0.152 0.000 0.759 56 N CB -0.665 37.755 38.487 -0.113 0.000 0.906 56 N HN 0.038 nan 8.380 nan 0.000 0.541 57 V N 1.864 121.542 119.914 -0.394 0.000 2.740 57 V HA 0.085 4.222 4.120 0.029 0.000 0.303 57 V C 0.892 176.538 176.094 -0.747 0.000 1.054 57 V CA -0.076 61.859 62.300 -0.607 0.000 1.106 57 V CB 1.553 32.776 31.823 -1.000 0.000 0.957 57 V HN 0.304 nan 8.190 nan 0.000 0.486 58 L N 5.484 126.338 121.223 -0.615 0.000 2.262 58 L HA 0.405 4.763 4.340 0.029 0.000 0.288 58 L C -0.665 175.936 176.870 -0.448 0.000 1.035 58 L CA -0.254 54.181 54.840 -0.675 0.000 0.820 58 L CB 0.843 42.554 42.059 -0.581 0.000 1.204 58 L HN 0.758 nan 8.230 nan 0.000 0.424 59 W N 5.623 126.793 121.300 -0.217 0.000 2.605 59 W HA 0.158 4.836 4.660 0.030 0.000 0.327 59 W C 0.266 176.758 176.519 -0.045 0.000 1.332 59 W CA -0.672 56.574 57.345 -0.166 0.000 1.403 59 W CB 0.470 29.761 29.460 -0.282 0.000 1.452 59 W HN 0.548 nan 8.180 nan 0.000 0.503 60 D N 0.161 120.743 120.400 0.303 0.000 2.490 60 D HA 0.136 4.793 4.640 0.029 0.000 0.232 60 D C 0.879 177.344 176.300 0.276 0.000 1.053 60 D CA -0.842 53.317 54.000 0.265 0.000 0.914 60 D CB 0.850 41.721 40.800 0.117 0.000 1.431 60 D HN 0.543 nan 8.370 nan 0.000 0.483 61 E N 0.909 121.183 120.200 0.123 0.000 2.187 61 E HA -0.341 4.027 4.350 0.029 0.000 0.199 61 E C 0.801 177.357 176.600 -0.073 0.000 1.004 61 E CA 1.310 57.620 56.400 -0.149 0.000 0.813 61 E CB -0.410 28.898 29.700 -0.654 0.000 0.736 61 E HN 0.321 nan 8.360 nan 0.000 0.468 62 N N 0.669 119.392 118.700 0.038 0.000 2.142 62 N HA -0.105 4.653 4.740 0.029 0.000 0.186 62 N C 1.512 177.070 175.510 0.079 0.000 1.023 62 N CA 0.974 54.075 53.050 0.084 0.000 0.852 62 N CB -0.393 38.149 38.487 0.092 0.000 0.998 62 N HN 0.229 nan 8.380 nan 0.000 0.424 63 N N 0.466 119.233 118.700 0.113 0.000 2.106 63 N HA -0.107 4.651 4.740 0.029 0.000 0.188 63 N C 1.675 177.304 175.510 0.198 0.000 1.029 63 N CA 0.844 53.972 53.050 0.130 0.000 0.848 63 N CB -0.093 38.495 38.487 0.169 0.000 1.007 63 N HN 0.133 nan 8.380 nan 0.000 0.423 64 M N 0.783 120.560 119.600 0.296 0.000 2.149 64 M HA -0.104 4.393 4.480 0.029 0.000 0.261 64 M C 2.208 178.546 176.300 0.062 0.000 1.064 64 M CA 1.358 56.748 55.300 0.151 0.000 1.102 64 M CB -0.588 32.044 32.600 0.054 0.000 1.369 64 M HN -0.026 nan 8.290 nan 0.000 0.408 65 S N -0.219 115.506 115.700 0.042 0.000 2.368 65 S HA -0.141 4.346 4.470 0.029 0.000 0.224 65 S C 1.791 176.381 174.600 -0.017 0.000 1.029 65 S CA 1.517 59.733 58.200 0.026 0.000 0.988 65 S CB -0.368 62.875 63.200 0.072 0.000 0.838 65 S HN 0.632 nan 8.310 nan 0.000 0.462 66 E N -0.094 120.053 120.200 -0.089 0.000 2.072 66 E HA -0.137 4.231 4.350 0.029 0.000 0.191 66 E C 1.822 178.282 176.600 -0.233 0.000 0.985 66 E CA 1.013 57.298 56.400 -0.191 0.000 0.801 66 E CB -0.597 28.856 29.700 -0.413 0.000 0.750 66 E HN 0.699 nan 8.360 nan 0.000 0.452 67 Y N 1.983 122.023 120.300 -0.434 0.000 2.097 67 Y HA -0.185 4.381 4.550 0.025 0.000 0.282 67 Y C 2.240 178.116 175.900 -0.039 0.000 1.152 67 Y CA 1.279 59.272 58.100 -0.178 0.000 1.136 67 Y CB -0.591 37.919 38.460 0.083 0.000 0.975 67 Y HN -0.078 nan 8.280 nan 0.000 0.498 68 L N -0.937 120.214 121.223 -0.120 0.000 2.191 68 L HA -0.238 4.119 4.340 0.029 0.000 0.212 68 L C 2.184 178.988 176.870 -0.109 0.000 1.103 68 L CA 1.684 56.420 54.840 -0.174 0.000 0.769 68 L CB -0.954 41.047 42.059 -0.097 0.000 0.908 68 L HN 0.218 nan 8.230 nan 0.000 0.438 69 T N -0.864 113.656 114.554 -0.056 0.000 2.788 69 T HA -0.141 4.226 4.350 0.029 0.000 0.268 69 T C 1.014 175.703 174.700 -0.017 0.000 1.044 69 T CA 1.164 63.251 62.100 -0.022 0.000 1.139 69 T CB -0.097 68.773 68.868 0.004 0.000 0.867 69 T HN 0.178 nan 8.240 nan 0.000 0.454 70 N N 0.735 119.428 118.700 -0.011 0.000 3.151 70 N HA 0.214 4.971 4.740 0.029 0.000 0.219 70 N C -3.199 172.348 175.510 0.061 0.000 1.434 70 N CA -0.874 52.186 53.050 0.018 0.000 0.767 70 N CB 1.392 39.915 38.487 0.059 0.000 1.564 70 N HN -0.005 nan 8.380 nan 0.000 0.612 74 Y N 1.403 121.791 120.300 0.146 0.000 2.263 74 Y HA 0.406 4.963 4.550 0.012 0.000 0.292 74 Y C 0.055 176.047 175.900 0.152 0.000 1.130 74 Y CA 1.394 59.600 58.100 0.176 0.000 1.179 74 Y CB 0.542 39.178 38.460 0.294 0.000 0.998 74 Y HN 0.034 nan 8.280 nan 0.000 0.532 75 I N 2.071 122.738 120.570 0.161 0.000 2.641 75 I HA 0.278 4.465 4.170 0.029 0.000 0.275 75 I C -2.705 173.471 176.117 0.098 0.000 1.129 75 I CA -2.045 59.286 61.300 0.052 0.000 1.094 75 I CB 1.304 39.371 38.000 0.112 0.000 1.232 75 I HN -0.119 nan 8.210 nan 0.000 0.503 76 P HA 0.187 nan 4.420 nan 0.000 0.267 76 P C 1.024 178.355 177.300 0.051 0.000 1.205 76 P CA 0.688 63.819 63.100 0.051 0.000 0.765 76 P CB 0.871 32.586 31.700 0.026 0.000 0.828 77 G N 1.335 110.175 108.800 0.067 0.000 2.218 77 G HA2 -0.220 3.758 3.960 0.029 0.000 0.216 77 G HA3 -0.220 3.758 3.960 0.029 0.000 0.216 77 G C 0.514 175.472 174.900 0.096 0.000 0.994 77 G CA 0.090 45.229 45.100 0.065 0.000 0.637 77 G HN 0.771 nan 8.290 nan 0.000 0.505 78 T N 0.979 115.614 114.554 0.134 0.000 2.932 78 T HA 0.408 4.775 4.350 0.029 0.000 0.312 78 T C 1.664 176.459 174.700 0.159 0.000 1.071 78 T CA 1.124 63.337 62.100 0.189 0.000 1.128 78 T CB 0.554 69.604 68.868 0.304 0.000 0.984 78 T HN 0.629 nan 8.240 nan 0.000 0.549 79 K N 4.151 124.649 120.400 0.164 0.000 2.417 79 K HA 0.194 4.532 4.320 0.029 0.000 0.196 79 K C 0.863 177.531 176.600 0.114 0.000 1.023 79 K CA -0.182 56.176 56.287 0.119 0.000 1.122 79 K CB 0.006 32.569 32.500 0.105 0.000 0.850 79 K HN 0.578 nan 8.250 nan 0.000 0.521 80 M N 2.183 121.876 119.600 0.155 0.000 2.292 80 M HA 0.140 4.638 4.480 0.029 0.000 0.342 80 M C -0.384 175.949 176.300 0.055 0.000 1.538 80 M CA 0.073 55.442 55.300 0.116 0.000 1.163 80 M CB 0.834 33.535 32.600 0.168 0.000 1.823 80 M HN 0.260 nan 8.290 nan 0.000 0.462 81 A N 4.574 127.410 122.820 0.026 0.000 3.260 81 A HA 0.347 4.684 4.320 0.029 0.000 0.268 81 A C 0.011 177.585 177.584 -0.017 0.000 1.491 81 A CA -0.339 51.701 52.037 0.006 0.000 1.181 81 A CB -0.208 18.796 19.000 0.007 0.000 1.137 81 A HN 0.747 nan 8.150 nan 0.000 0.642 82 S N -0.333 115.348 115.700 -0.031 0.000 2.454 82 S HA 0.543 5.030 4.470 0.029 0.000 0.306 82 S C 1.085 175.653 174.600 -0.054 0.000 1.100 82 S CA 0.169 58.335 58.200 -0.057 0.000 1.087 82 S CB 1.277 64.424 63.200 -0.088 0.000 1.019 82 S HN 0.668 nan 8.310 nan 0.000 0.480 83 G N 2.136 110.910 108.800 -0.044 0.000 3.042 83 G HA2 0.500 4.477 3.960 0.029 0.000 0.212 83 G HA3 0.500 4.477 3.960 0.029 0.000 0.212 83 G C 0.831 175.710 174.900 -0.036 0.000 1.166 83 G CA 0.102 45.184 45.100 -0.030 0.000 0.767 83 G HN 1.545 nan 8.290 nan 0.000 0.546 84 G N -0.617 108.147 108.800 -0.059 0.000 2.690 84 G HA2 -0.140 3.837 3.960 0.029 0.000 0.686 84 G HA3 -0.140 3.837 3.960 0.029 0.000 0.686 84 G C -0.537 174.337 174.900 -0.043 0.000 1.277 84 G CA -0.804 44.259 45.100 -0.062 0.000 0.799 84 G HN 0.486 nan 8.290 nan 0.000 0.613 85 L N 1.712 122.910 121.223 -0.041 0.000 2.314 85 L HA 0.285 4.642 4.340 0.029 0.000 0.275 85 L C 1.273 178.138 176.870 -0.008 0.000 1.068 85 L CA -0.957 53.870 54.840 -0.021 0.000 0.894 85 L CB 1.031 43.079 42.059 -0.019 0.000 1.275 85 L HN 0.509 nan 8.230 nan 0.000 0.432 86 K N 1.361 121.759 120.400 -0.003 0.000 2.217 86 K HA 0.029 4.367 4.320 0.029 0.000 0.202 86 K C 0.363 176.970 176.600 0.011 0.000 1.051 86 K CA 0.855 57.145 56.287 0.004 0.000 0.952 86 K CB -0.048 32.455 32.500 0.004 0.000 0.736 86 K HN 0.348 nan 8.250 nan 0.000 0.453 87 K N 1.418 121.825 120.400 0.011 0.000 2.258 87 K HA 0.063 4.401 4.320 0.029 0.000 0.284 87 K C 0.962 177.578 176.600 0.026 0.000 1.051 87 K CA -0.098 56.199 56.287 0.016 0.000 0.923 87 K CB 1.293 33.800 32.500 0.013 0.000 1.046 87 K HN 0.058 nan 8.250 nan 0.000 0.474 88 E N 3.951 124.168 120.200 0.028 0.000 2.085 88 E HA -0.291 4.076 4.350 0.029 0.000 0.194 88 E C 1.464 178.092 176.600 0.048 0.000 0.994 88 E CA 1.772 58.197 56.400 0.042 0.000 0.801 88 E CB 0.221 29.941 29.700 0.033 0.000 0.743 88 E HN 0.572 nan 8.360 nan 0.000 0.453 89 K N 0.217 120.635 120.400 0.030 0.000 2.063 89 K HA -0.197 4.140 4.320 0.029 0.000 0.208 89 K C 1.602 178.228 176.600 0.043 0.000 1.048 89 K CA 1.879 58.182 56.287 0.027 0.000 0.928 89 K CB -0.137 32.371 32.500 0.013 0.000 0.713 89 K HN 0.023 nan 8.250 nan 0.000 0.442 90 D N 0.921 121.345 120.400 0.040 0.000 2.117 90 D HA -0.084 4.573 4.640 0.029 0.000 0.198 90 D C 2.146 178.488 176.300 0.071 0.000 0.982 90 D CA 1.002 55.029 54.000 0.045 0.000 0.828 90 D CB -0.098 40.718 40.800 0.027 0.000 0.967 90 D HN 0.300 nan 8.370 nan 0.000 0.464 91 R N 0.539 121.084 120.500 0.075 0.000 2.081 91 R HA -0.072 4.285 4.340 0.029 0.000 0.235 91 R C 1.955 178.359 176.300 0.173 0.000 1.131 91 R CA 0.831 56.990 56.100 0.099 0.000 0.960 91 R CB -0.201 30.150 30.300 0.085 0.000 0.856 91 R HN 0.167 nan 8.270 nan 0.000 0.436 92 N N 0.924 119.743 118.700 0.197 0.000 2.058 92 N HA -0.152 4.605 4.740 0.029 0.000 0.191 92 N C 1.313 177.004 175.510 0.302 0.000 1.037 92 N CA 1.452 54.692 53.050 0.316 0.000 0.848 92 N CB -0.490 38.064 38.487 0.111 0.000 1.021 92 N HN 0.160 nan 8.380 nan 0.000 0.422 93 D N 0.657 121.158 120.400 0.168 0.000 2.084 93 D HA -0.116 4.541 4.640 0.029 0.000 0.194 93 D C 2.083 178.493 176.300 0.184 0.000 0.990 93 D CA 0.453 54.539 54.000 0.144 0.000 0.826 93 D CB -0.528 40.324 40.800 0.085 0.000 0.971 93 D HN 0.090 nan 8.370 nan 0.000 0.453 94 L N 0.924 122.248 121.223 0.169 0.000 1.989 94 L HA -0.139 4.218 4.340 0.029 0.000 0.211 94 L C 2.192 179.191 176.870 0.215 0.000 1.071 94 L CA 1.462 56.425 54.840 0.205 0.000 0.749 94 L CB -0.578 41.578 42.059 0.161 0.000 0.890 94 L HN 0.031 nan 8.230 nan 0.000 0.431 95 I N -1.128 119.529 120.570 0.146 0.000 2.264 95 I HA -0.320 3.867 4.170 0.029 0.000 0.248 95 I C 2.175 178.263 176.117 -0.048 0.000 1.111 95 I CA 1.602 62.903 61.300 0.001 0.000 1.382 95 I CB -0.775 37.077 38.000 -0.248 0.000 1.060 95 I HN 0.319 nan 8.210 nan 0.000 0.418 96 T N 0.010 114.667 114.554 0.170 0.000 2.708 96 T HA -0.261 4.107 4.350 0.029 0.000 0.266 96 T C 1.789 176.534 174.700 0.074 0.000 1.037 96 T CA 1.675 63.886 62.100 0.186 0.000 1.146 96 T CB -0.505 68.511 68.868 0.247 0.000 0.865 96 T HN 0.356 nan 8.240 nan 0.000 0.435 97 Y N 1.486 121.795 120.300 0.015 0.000 2.145 97 Y HA -0.083 4.484 4.550 0.028 0.000 0.286 97 Y C 2.102 177.963 175.900 -0.065 0.000 1.145 97 Y CA 0.829 58.917 58.100 -0.020 0.000 1.148 97 Y CB -0.701 37.761 38.460 0.002 0.000 0.981 97 Y HN 0.027 nan 8.280 nan 0.000 0.507 98 L N 1.378 122.466 121.223 -0.226 0.000 2.017 98 L HA -0.192 4.166 4.340 0.029 0.000 0.208 98 L C 2.594 179.374 176.870 -0.151 0.000 1.073 98 L CA 2.214 56.916 54.840 -0.230 0.000 0.745 98 L CB -1.279 40.833 42.059 0.090 0.000 0.894 98 L HN 0.345 nan 8.230 nan 0.000 0.432 99 K N -0.267 119.942 120.400 -0.318 0.000 2.089 99 K HA -0.303 4.035 4.320 0.029 0.000 0.210 99 K C 2.271 178.650 176.600 -0.367 0.000 1.048 99 K CA 2.237 58.126 56.287 -0.663 0.000 0.926 99 K CB -0.190 31.930 32.500 -0.632 0.000 0.714 99 K HN 0.309 nan 8.250 nan 0.000 0.448 100 K N -0.308 119.909 120.400 -0.305 0.000 2.044 100 K HA -0.041 4.296 4.320 0.029 0.000 0.204 100 K C 1.982 178.410 176.600 -0.286 0.000 1.049 100 K CA 1.075 57.213 56.287 -0.248 0.000 0.945 100 K CB -0.158 32.234 32.500 -0.180 0.000 0.724 100 K HN 0.238 nan 8.250 nan 0.000 0.440 101 A N 0.546 123.084 122.820 -0.470 0.000 2.067 101 A HA 0.123 4.460 4.320 0.029 0.000 0.217 101 A C 2.014 179.409 177.584 -0.315 0.000 1.156 101 A CA 1.191 52.974 52.037 -0.423 0.000 0.683 101 A CB -0.282 18.256 19.000 -0.772 0.000 0.808 101 A HN 0.438 nan 8.150 nan 0.000 0.455 102 A N -0.672 121.929 122.820 -0.365 0.000 2.218 102 A HA 0.278 4.615 4.320 0.029 0.000 0.209 102 A C 1.026 178.148 177.584 -0.770 0.000 1.168 102 A CA 0.555 52.291 52.037 -0.502 0.000 0.804 102 A CB -0.131 18.741 19.000 -0.214 0.000 0.834 102 A HN 0.458 nan 8.150 nan 0.000 0.482 103 E N 0.000 119.948 120.200 -0.420 0.000 2.725 103 E HA 0.000 4.367 4.350 0.029 0.000 0.291 103 E CA 0.000 56.262 56.400 -0.230 0.000 0.976 103 E CB 0.000 29.631 29.700 -0.115 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440