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 3oi0_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.300 176.300 0.000 0.000 0.893 8 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 0.000 0.000 0.687 9 N N 3.255 121.956 118.700 0.002 0.000 2.189 9 N HA -0.044 4.696 4.740 0.000 0.000 0.243 9 N C -0.748 174.764 175.510 0.003 0.000 1.235 9 N CA 0.674 53.726 53.050 0.003 0.000 0.843 9 N CB 1.001 39.492 38.487 0.006 0.000 1.089 9 N HN 0.205 nan 8.380 nan 0.000 0.454 10 L N 0.802 122.027 121.223 0.004 0.000 2.752 10 L HA 0.114 4.454 4.340 0.000 0.000 0.257 10 L C -0.227 176.648 176.870 0.007 0.000 0.968 10 L CA -0.174 54.669 54.840 0.004 0.000 0.953 10 L CB 1.295 43.355 42.059 0.001 0.000 1.286 10 L HN 0.598 nan 8.230 nan 0.000 0.443 11 S N 2.902 118.608 115.700 0.010 0.000 3.283 11 S HA -0.008 4.462 4.470 0.000 0.000 0.249 11 S C 1.535 176.145 174.600 0.016 0.000 1.050 11 S CA 0.641 58.850 58.200 0.014 0.000 1.226 11 S CB -0.351 62.856 63.200 0.012 0.000 1.061 11 S HN 0.694 nan 8.310 nan 0.000 0.488 12 A N 0.365 123.194 122.820 0.015 0.000 2.251 12 A HA 0.240 4.560 4.320 0.000 0.000 0.209 12 A C 1.624 179.229 177.584 0.034 0.000 1.187 12 A CA 0.132 52.181 52.037 0.019 0.000 0.823 12 A CB -0.258 18.747 19.000 0.009 0.000 0.846 12 A HN 0.523 nan 8.150 nan 0.000 0.486 13 L N -0.045 121.202 121.223 0.039 0.000 2.265 13 L HA -0.133 4.207 4.340 0.000 0.000 0.215 13 L C 2.267 179.188 176.870 0.084 0.000 1.117 13 L CA 1.948 56.831 54.840 0.071 0.000 0.782 13 L CB -0.521 41.573 42.059 0.059 0.000 0.914 13 L HN 0.495 nan 8.230 nan 0.000 0.441 14 K N -0.298 120.133 120.400 0.051 0.000 2.097 14 K HA -0.159 4.161 4.320 0.000 0.000 0.206 14 K C 2.353 178.982 176.600 0.048 0.000 1.049 14 K CA 1.021 57.331 56.287 0.039 0.000 0.933 14 K CB -0.015 32.499 32.500 0.024 0.000 0.717 14 K HN 0.032 nan 8.250 nan 0.000 0.442 15 R N 0.050 120.585 120.500 0.058 0.000 2.096 15 R HA -0.143 4.197 4.340 0.000 0.000 0.235 15 R C 2.231 178.597 176.300 0.109 0.000 1.127 15 R CA 1.640 57.777 56.100 0.063 0.000 0.968 15 R CB -0.714 29.615 30.300 0.049 0.000 0.861 15 R HN 0.587 nan 8.270 nan 0.000 0.440 16 H N 0.523 119.594 119.070 0.002 0.000 2.256 16 H HA -0.057 4.499 4.556 0.000 0.000 0.301 16 H C 2.054 177.383 175.328 0.003 0.000 1.062 16 H CA 1.514 57.563 56.048 0.002 0.000 1.283 16 H CB 0.243 30.006 29.762 0.002 0.000 1.379 16 H HN 0.055 nan 8.280 nan 0.000 0.493 17 R N 0.335 120.813 120.500 -0.035 0.000 2.159 17 R HA -0.250 4.090 4.340 0.000 0.000 0.252 17 R C 2.656 178.913 176.300 -0.073 0.000 1.144 17 R CA 2.269 58.308 56.100 -0.102 0.000 0.961 17 R CB -0.377 29.901 30.300 -0.036 0.000 0.877 17 R HN 0.598 nan 8.270 nan 0.000 0.444 18 Q N -0.222 119.565 119.800 -0.022 0.000 2.045 18 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 18 Q C 2.320 178.310 176.000 -0.018 0.000 0.991 18 Q CA 1.886 57.682 55.803 -0.012 0.000 0.851 18 Q CB -0.279 28.464 28.738 0.009 0.000 0.911 18 Q HN 0.270 nan 8.270 nan 0.000 0.418 19 S N 0.409 116.106 115.700 -0.005 0.000 2.372 19 S HA -0.190 4.280 4.470 0.000 0.000 0.227 19 S C 1.898 176.478 174.600 -0.033 0.000 1.044 19 S CA 1.124 59.327 58.200 0.005 0.000 1.050 19 S CB -0.291 62.946 63.200 0.062 0.000 0.901 19 S HN 0.277 nan 8.310 nan 0.000 0.447 20 L N 0.930 122.096 121.223 -0.095 0.000 1.955 20 L HA -0.179 4.161 4.340 0.000 0.000 0.213 20 L C 2.722 179.559 176.870 -0.056 0.000 1.072 20 L CA 1.877 56.657 54.840 -0.100 0.000 0.755 20 L CB -0.725 41.237 42.059 -0.161 0.000 0.888 20 L HN 0.325 nan 8.230 nan 0.000 0.432 21 K N 0.015 120.385 120.400 -0.050 0.000 2.052 21 K HA -0.260 4.060 4.320 0.000 0.000 0.215 21 K C 2.202 178.790 176.600 -0.020 0.000 1.053 21 K CA 1.910 58.179 56.287 -0.031 0.000 0.934 21 K CB -0.301 32.185 32.500 -0.024 0.000 0.717 21 K HN 0.330 nan 8.250 nan 0.000 0.450 22 R N 0.392 120.883 120.500 -0.015 0.000 2.062 22 R HA -0.084 4.256 4.340 0.000 0.000 0.231 22 R C 2.510 178.807 176.300 -0.006 0.000 1.136 22 R CA 1.276 57.372 56.100 -0.006 0.000 0.948 22 R CB -0.381 29.920 30.300 0.002 0.000 0.845 22 R HN 0.216 nan 8.270 nan 0.000 0.430 23 R N 1.285 121.781 120.500 -0.007 0.000 2.133 23 R HA -0.201 4.139 4.340 0.000 0.000 0.245 23 R C 2.224 178.519 176.300 -0.007 0.000 1.137 23 R CA 1.760 57.857 56.100 -0.004 0.000 0.947 23 R CB -0.561 29.735 30.300 -0.005 0.000 0.865 23 R HN 0.242 nan 8.270 nan 0.000 0.437 24 L N 1.146 122.361 121.223 -0.014 0.000 2.043 24 L HA -0.226 4.114 4.340 0.000 0.000 0.212 24 L C 2.314 179.178 176.870 -0.010 0.000 1.075 24 L CA 1.985 56.817 54.840 -0.013 0.000 0.752 24 L CB -0.803 41.245 42.059 -0.018 0.000 0.891 24 L HN 0.365 nan 8.230 nan 0.000 0.432 25 R N 0.201 120.695 120.500 -0.010 0.000 2.055 25 R HA -0.120 4.220 4.340 0.000 0.000 0.228 25 R C 1.956 178.251 176.300 -0.009 0.000 1.143 25 R CA 1.754 57.849 56.100 -0.009 0.000 0.945 25 R CB -0.200 30.095 30.300 -0.009 0.000 0.841 25 R HN 0.706 nan 8.270 nan 0.000 0.429 26 N N 0.329 119.025 118.700 -0.007 0.000 2.494 26 N HA -0.120 4.620 4.740 0.000 0.000 0.182 26 N C 1.411 176.918 175.510 -0.006 0.000 1.076 26 N CA 0.185 53.230 53.050 -0.008 0.000 0.908 26 N CB 0.070 38.554 38.487 -0.005 0.000 0.967 26 N HN -0.006 nan 8.380 nan 0.000 0.449 27 K N 2.156 122.553 120.400 -0.005 0.000 1.978 27 K HA -0.062 4.258 4.320 0.000 0.000 0.214 27 K C 2.165 178.762 176.600 -0.006 0.000 1.049 27 K CA 1.662 57.947 56.287 -0.004 0.000 0.939 27 K CB -0.827 31.670 32.500 -0.005 0.000 0.721 27 K HN 0.203 nan 8.250 nan 0.000 0.441 28 A N 2.401 125.217 122.820 -0.007 0.000 1.842 28 A HA -0.278 4.042 4.320 0.000 0.000 0.217 28 A C 2.090 179.669 177.584 -0.009 0.000 1.206 28 A CA 3.250 55.282 52.037 -0.008 0.000 0.630 28 A CB -0.864 18.131 19.000 -0.009 0.000 0.839 28 A HN 0.566 nan 8.150 nan 0.000 0.447 29 K N -0.827 119.566 120.400 -0.011 0.000 2.089 29 K HA -0.279 4.041 4.320 0.000 0.000 0.210 29 K C 1.930 178.522 176.600 -0.014 0.000 1.048 29 K CA 1.826 58.104 56.287 -0.014 0.000 0.926 29 K CB -0.291 32.198 32.500 -0.019 0.000 0.714 29 K HN 0.256 nan 8.250 nan 0.000 0.448 30 K N 1.948 122.341 120.400 -0.012 0.000 2.009 30 K HA -0.141 4.179 4.320 0.000 0.000 0.210 30 K C 2.281 178.876 176.600 -0.008 0.000 1.049 30 K CA 2.322 58.603 56.287 -0.010 0.000 0.929 30 K CB -0.637 31.859 32.500 -0.007 0.000 0.714 30 K HN 0.408 nan 8.250 nan 0.000 0.440 31 S N -0.127 115.569 115.700 -0.006 0.000 2.383 31 S HA -0.058 4.412 4.470 0.000 0.000 0.227 31 S C 2.216 176.813 174.600 -0.006 0.000 1.026 31 S CA 1.003 59.200 58.200 -0.005 0.000 0.981 31 S CB -0.643 62.555 63.200 -0.004 0.000 0.818 31 S HN 0.353 nan 8.310 nan 0.000 0.472 32 A N 2.466 125.282 122.820 -0.007 0.000 1.933 32 A HA 0.016 4.335 4.320 0.000 0.000 0.218 32 A C 2.162 179.741 177.584 -0.008 0.000 1.175 32 A CA 1.486 53.519 52.037 -0.007 0.000 0.628 32 A CB -0.757 18.238 19.000 -0.008 0.000 0.814 32 A HN 0.481 nan 8.150 nan 0.000 0.444 33 I N 0.304 120.869 120.570 -0.009 0.000 2.118 33 I HA -0.293 3.877 4.170 0.000 0.000 0.241 33 I C 2.259 178.372 176.117 -0.007 0.000 1.070 33 I CA 1.955 63.249 61.300 -0.009 0.000 1.327 33 I CB -1.509 36.484 38.000 -0.011 0.000 1.034 33 I HN 0.374 nan 8.210 nan 0.000 0.405 34 K N 0.504 120.901 120.400 -0.006 0.000 2.009 34 K HA -0.191 4.129 4.320 0.000 0.000 0.210 34 K C 2.056 178.654 176.600 -0.004 0.000 1.049 34 K CA 2.449 58.734 56.287 -0.004 0.000 0.929 34 K CB -0.635 31.863 32.500 -0.003 0.000 0.714 34 K HN 0.536 nan 8.250 nan 0.000 0.440 35 T N 1.066 115.617 114.554 -0.004 0.000 2.684 35 T HA -0.137 4.213 4.350 0.000 0.000 0.267 35 T C 1.873 176.571 174.700 -0.004 0.000 1.036 35 T CA 0.925 63.023 62.100 -0.004 0.000 1.148 35 T CB -0.288 68.577 68.868 -0.004 0.000 0.863 35 T HN -0.058 nan 8.240 nan 0.000 0.436 36 L N 1.541 122.761 121.223 -0.004 0.000 1.988 36 L HA -0.024 4.316 4.340 0.000 0.000 0.207 36 L C 3.046 179.913 176.870 -0.004 0.000 1.071 36 L CA 1.784 56.621 54.840 -0.004 0.000 0.744 36 L CB -1.799 40.257 42.059 -0.006 0.000 0.893 36 L HN 0.333 nan 8.230 nan 0.000 0.433 37 S N -0.251 115.447 115.700 -0.004 0.000 2.389 37 S HA -0.271 4.199 4.470 0.000 0.000 0.231 37 S C 1.944 176.543 174.600 -0.003 0.000 1.052 37 S CA 1.598 59.796 58.200 -0.004 0.000 1.053 37 S CB -0.180 63.018 63.200 -0.004 0.000 0.886 37 S HN 0.371 nan 8.310 nan 0.000 0.456 38 K N 0.861 121.260 120.400 -0.003 0.000 1.980 38 K HA -0.022 4.298 4.320 0.000 0.000 0.208 38 K C 2.312 178.910 176.600 -0.002 0.000 1.043 38 K CA 1.013 57.299 56.287 -0.002 0.000 0.938 38 K CB -0.243 32.256 32.500 -0.002 0.000 0.724 38 K HN 0.144 nan 8.250 nan 0.000 0.438 39 K N 0.569 120.967 120.400 -0.002 0.000 2.127 39 K HA -0.281 4.039 4.320 0.000 0.000 0.212 39 K C 1.992 178.591 176.600 -0.002 0.000 1.050 39 K CA 1.677 57.962 56.287 -0.002 0.000 0.929 39 K CB -0.176 32.322 32.500 -0.003 0.000 0.715 39 K HN 0.217 nan 8.250 nan 0.000 0.457 40 A N 1.550 124.369 122.820 -0.002 0.000 1.835 40 A HA -0.183 4.137 4.320 0.000 0.000 0.215 40 A C 2.050 179.633 177.584 -0.002 0.000 1.199 40 A CA 1.976 54.012 52.037 -0.002 0.000 0.615 40 A CB -0.812 18.186 19.000 -0.002 0.000 0.838 40 A HN 0.425 nan 8.150 nan 0.000 0.444 41 I N -1.039 119.530 120.570 -0.001 0.000 2.423 41 I HA -0.279 3.891 4.170 0.000 0.000 0.254 41 I C 2.544 178.661 176.117 -0.001 0.000 1.151 41 I CA 1.992 63.292 61.300 -0.001 0.000 1.421 41 I CB -0.887 37.113 38.000 -0.001 0.000 1.079 41 I HN 0.411 nan 8.210 nan 0.000 0.431 42 Q N 2.262 122.062 119.800 -0.001 0.000 2.020 42 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 42 Q C 2.218 178.217 176.000 -0.001 0.000 0.982 42 Q CA 1.927 57.729 55.803 -0.001 0.000 0.838 42 Q CB -0.512 28.225 28.738 -0.001 0.000 0.899 42 Q HN 0.566 nan 8.270 nan 0.000 0.423 43 L N -0.098 121.125 121.223 -0.001 0.000 2.042 43 L HA -0.202 4.138 4.340 0.000 0.000 0.210 43 L C 2.454 179.324 176.870 -0.001 0.000 1.076 43 L CA 1.181 56.021 54.840 -0.001 0.000 0.749 43 L CB -0.972 41.086 42.059 -0.001 0.000 0.893 43 L HN 0.363 nan 8.230 nan 0.000 0.432 44 A N -0.401 122.418 122.820 -0.001 0.000 1.845 44 A HA -0.286 4.034 4.320 0.000 0.000 0.215 44 A C 2.289 179.873 177.584 -0.001 0.000 1.195 44 A CA 1.876 53.913 52.037 -0.001 0.000 0.616 44 A CB -0.808 18.192 19.000 -0.001 0.000 0.832 44 A HN 0.480 nan 8.150 nan 0.000 0.443 45 Q N -0.085 119.714 119.800 -0.001 0.000 2.133 45 Q HA -0.283 4.057 4.340 0.000 0.000 0.208 45 Q C 1.894 177.894 176.000 -0.000 0.000 0.991 45 Q CA 2.279 58.082 55.803 -0.000 0.000 0.867 45 Q CB -0.308 28.430 28.738 -0.000 0.000 0.911 45 Q HN 0.807 nan 8.270 nan 0.000 0.417 46 E N -0.723 119.476 120.200 -0.001 0.000 2.401 46 E HA -0.086 4.264 4.350 0.000 0.000 0.199 46 E C 0.283 176.883 176.600 -0.001 0.000 1.023 46 E CA 0.629 57.029 56.400 -0.001 0.000 0.859 46 E CB -0.245 29.455 29.700 -0.001 0.000 0.780 46 E HN 0.625 nan 8.360 nan 0.000 0.523 47 G N 1.443 110.242 108.800 -0.001 0.000 2.303 47 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 47 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 47 G C -0.222 174.678 174.900 -0.001 0.000 1.106 47 G CA 0.332 45.431 45.100 -0.001 0.000 0.900 47 G HN 0.052 nan 8.290 nan 0.000 0.495 48 K N -1.070 119.330 120.400 -0.001 0.000 2.380 48 K HA 0.955 5.275 4.320 0.000 0.000 0.243 48 K C 0.959 177.558 176.600 -0.001 0.000 1.071 48 K CA -0.131 56.155 56.287 -0.001 0.000 0.942 48 K CB 1.340 33.839 32.500 -0.001 0.000 1.324 48 K HN 0.781 nan 8.250 nan 0.000 0.517 49 A N 0.020 122.839 122.820 -0.001 0.000 1.748 49 A HA 0.003 4.323 4.320 0.000 0.000 0.171 49 A C 1.745 179.329 177.584 -0.001 0.000 1.736 49 A CA 0.621 52.657 52.037 -0.001 0.000 1.179 49 A CB -0.369 18.631 19.000 -0.001 0.000 0.961 49 A HN 0.728 nan 8.150 nan 0.000 0.653 50 E N 1.315 121.515 120.200 -0.001 0.000 2.072 50 E HA -0.202 4.149 4.350 0.000 0.000 0.190 50 E C 1.493 178.092 176.600 -0.001 0.000 0.982 50 E CA 1.430 57.829 56.400 -0.001 0.000 0.803 50 E CB -0.563 29.137 29.700 -0.001 0.000 0.755 50 E HN 0.742 nan 8.360 nan 0.000 0.453 51 E N 1.712 121.911 120.200 -0.001 0.000 2.051 51 E HA -0.205 4.145 4.350 0.000 0.000 0.192 51 E C 2.348 178.947 176.600 -0.002 0.000 0.991 51 E CA 1.029 57.428 56.400 -0.001 0.000 0.799 51 E CB -0.386 29.313 29.700 -0.001 0.000 0.748 51 E HN 0.361 nan 8.360 nan 0.000 0.449 52 A N 2.570 125.389 122.820 -0.001 0.000 1.859 52 A HA -0.218 4.101 4.320 0.000 0.000 0.218 52 A C 2.403 179.986 177.584 -0.002 0.000 1.209 52 A CA 1.834 53.870 52.037 -0.001 0.000 0.639 52 A CB -1.012 17.987 19.000 -0.001 0.000 0.835 52 A HN 0.213 nan 8.150 nan 0.000 0.450 53 L N -0.910 120.312 121.223 -0.001 0.000 2.093 53 L HA -0.189 4.151 4.340 0.000 0.000 0.208 53 L C 2.628 179.497 176.870 -0.002 0.000 1.085 53 L CA 1.835 56.674 54.840 -0.002 0.000 0.755 53 L CB -0.697 41.361 42.059 -0.001 0.000 0.904 53 L HN 0.553 nan 8.230 nan 0.000 0.435 54 K N 0.732 121.131 120.400 -0.002 0.000 2.052 54 K HA -0.258 4.062 4.320 0.000 0.000 0.215 54 K C 2.095 178.694 176.600 -0.003 0.000 1.053 54 K CA 1.774 58.060 56.287 -0.002 0.000 0.934 54 K CB -0.002 32.497 32.500 -0.002 0.000 0.717 54 K HN 0.116 nan 8.250 nan 0.000 0.450 55 I N 1.170 121.739 120.570 -0.003 0.000 2.113 55 I HA -0.305 3.865 4.170 0.000 0.000 0.238 55 I C 2.579 178.694 176.117 -0.003 0.000 1.070 55 I CA 1.375 62.673 61.300 -0.003 0.000 1.332 55 I CB -1.141 36.857 38.000 -0.003 0.000 1.044 55 I HN 0.448 nan 8.210 nan 0.000 0.402 56 M N 0.059 119.657 119.600 -0.003 0.000 2.124 56 M HA -0.343 4.137 4.480 0.000 0.000 0.253 56 M C 2.477 178.775 176.300 -0.004 0.000 1.077 56 M CA 2.069 57.367 55.300 -0.003 0.000 1.085 56 M CB -0.408 32.191 32.600 -0.002 0.000 1.320 56 M HN 0.150 nan 8.290 nan 0.000 0.404 57 R N 0.278 120.776 120.500 -0.003 0.000 2.088 57 R HA -0.242 4.098 4.340 0.000 0.000 0.232 57 R C 2.119 178.416 176.300 -0.005 0.000 1.136 57 R CA 2.465 58.563 56.100 -0.004 0.000 0.926 57 R CB -0.396 29.902 30.300 -0.003 0.000 0.837 57 R HN 0.144 nan 8.270 nan 0.000 0.429 58 K N 0.249 120.646 120.400 -0.005 0.000 2.059 58 K HA -0.188 4.132 4.320 0.000 0.000 0.212 58 K C 1.726 178.321 176.600 -0.007 0.000 1.050 58 K CA 2.086 58.370 56.287 -0.006 0.000 0.927 58 K CB -0.673 31.824 32.500 -0.005 0.000 0.714 58 K HN 0.324 nan 8.250 nan 0.000 0.447 59 A N 0.776 123.593 122.820 -0.006 0.000 1.851 59 A HA -0.272 4.048 4.320 0.000 0.000 0.216 59 A C 2.217 179.796 177.584 -0.008 0.000 1.195 59 A CA 2.162 54.194 52.037 -0.007 0.000 0.622 59 A CB -1.001 17.995 19.000 -0.006 0.000 0.831 59 A HN 0.654 nan 8.150 nan 0.000 0.444 60 E N -0.351 119.844 120.200 -0.007 0.000 2.035 60 E HA -0.271 4.079 4.350 0.000 0.000 0.204 60 E C 2.215 178.809 176.600 -0.010 0.000 1.025 60 E CA 1.917 58.313 56.400 -0.008 0.000 0.835 60 E CB -0.369 29.328 29.700 -0.005 0.000 0.764 60 E HN 0.521 nan 8.360 nan 0.000 0.457 61 S N -0.161 115.534 115.700 -0.009 0.000 2.378 61 S HA -0.228 4.242 4.470 0.000 0.000 0.229 61 S C 2.080 176.671 174.600 -0.015 0.000 1.052 61 S CA 1.735 59.928 58.200 -0.011 0.000 1.084 61 S CB -0.475 62.719 63.200 -0.009 0.000 0.950 61 S HN 0.378 nan 8.310 nan 0.000 0.440 62 L N 0.796 122.011 121.223 -0.014 0.000 2.012 62 L HA -0.139 4.201 4.340 0.000 0.000 0.210 62 L C 2.431 179.287 176.870 -0.023 0.000 1.073 62 L CA 1.685 56.514 54.840 -0.017 0.000 0.748 62 L CB -0.505 41.545 42.059 -0.014 0.000 0.891 62 L HN 0.408 nan 8.230 nan 0.000 0.431 63 I N -0.223 120.334 120.570 -0.021 0.000 2.118 63 I HA -0.365 3.805 4.170 0.000 0.000 0.241 63 I C 1.950 178.046 176.117 -0.036 0.000 1.070 63 I CA 1.869 63.154 61.300 -0.026 0.000 1.327 63 I CB -0.459 37.530 38.000 -0.018 0.000 1.034 63 I HN 0.286 nan 8.210 nan 0.000 0.405 64 D N 0.619 121.001 120.400 -0.030 0.000 2.178 64 D HA -0.160 4.480 4.640 0.000 0.000 0.201 64 D C 2.121 178.393 176.300 -0.047 0.000 0.980 64 D CA 1.027 55.007 54.000 -0.034 0.000 0.842 64 D CB 0.035 40.823 40.800 -0.021 0.000 0.948 64 D HN 0.299 nan 8.370 nan 0.000 0.472 65 K N 0.243 120.619 120.400 -0.041 0.000 2.217 65 K HA 0.041 4.361 4.320 0.000 0.000 0.202 65 K C 2.082 178.643 176.600 -0.065 0.000 1.051 65 K CA 0.841 57.101 56.287 -0.044 0.000 0.952 65 K CB 0.047 32.529 32.500 -0.031 0.000 0.736 65 K HN 0.060 nan 8.250 nan 0.000 0.453 66 A N 1.926 124.704 122.820 -0.070 0.000 1.873 66 A HA -0.083 4.237 4.320 0.000 0.000 0.215 66 A C 2.441 179.924 177.584 -0.168 0.000 1.186 66 A CA 1.705 53.688 52.037 -0.090 0.000 0.616 66 A CB -0.682 18.277 19.000 -0.068 0.000 0.823 66 A HN 0.301 nan 8.150 nan 0.000 0.442 67 A N -0.102 122.608 122.820 -0.184 0.000 2.024 67 A HA -0.175 4.145 4.320 0.000 0.000 0.220 67 A C 2.052 179.354 177.584 -0.471 0.000 1.164 67 A CA 1.781 53.622 52.037 -0.327 0.000 0.643 67 A CB -0.417 18.489 19.000 -0.156 0.000 0.806 67 A HN 0.586 nan 8.150 nan 0.000 0.451 68 K N -0.230 120.035 120.400 -0.224 0.000 1.978 68 K HA -0.068 4.252 4.320 0.000 0.000 0.214 68 K C 1.629 178.157 176.600 -0.120 0.000 1.049 68 K CA 1.004 57.218 56.287 -0.123 0.000 0.939 68 K CB -0.672 31.795 32.500 -0.056 0.000 0.721 68 K HN 0.447 nan 8.250 nan 0.000 0.441 69 G N 0.359 109.090 108.800 -0.115 0.000 2.468 69 G HA2 -0.031 3.929 3.960 0.000 0.000 0.264 69 G HA3 -0.031 3.929 3.960 0.000 0.000 0.264 69 G C 0.180 175.073 174.900 -0.012 0.000 1.460 69 G CA -0.387 44.692 45.100 -0.036 0.000 1.060 69 G HN 0.184 nan 8.290 nan 0.000 0.543 70 S N -0.339 115.395 115.700 0.058 0.000 2.685 70 S HA 0.167 4.637 4.470 0.000 0.000 0.240 70 S C 1.359 176.003 174.600 0.074 0.000 0.967 70 S CA 0.012 58.291 58.200 0.132 0.000 1.009 70 S CB 0.048 63.305 63.200 0.095 0.000 0.776 70 S HN 0.536 nan 8.310 nan 0.000 0.467 71 T N 1.963 116.509 114.554 -0.013 0.000 3.311 71 T HA 0.254 4.604 4.350 0.000 0.000 0.202 71 T C 0.998 175.690 174.700 -0.014 0.000 0.880 71 T CA 0.048 62.135 62.100 -0.021 0.000 2.029 71 T CB -0.119 68.717 68.868 -0.053 0.000 1.693 71 T HN 0.163 nan 8.240 nan 0.000 0.438 72 L N 0.219 121.403 121.223 -0.065 0.000 2.505 72 L HA 0.367 4.707 4.340 0.000 0.000 0.226 72 L C 0.615 177.445 176.870 -0.067 0.000 1.211 72 L CA -0.161 54.655 54.840 -0.039 0.000 0.828 72 L CB 0.188 42.216 42.059 -0.051 0.000 1.331 72 L HN 0.557 nan 8.230 nan 0.000 0.513 73 H N -1.514 117.556 119.070 0.001 0.000 3.082 73 H HA 0.165 4.721 4.556 0.000 0.000 0.255 73 H C -0.619 174.710 175.328 0.001 0.000 1.540 73 H CA -0.649 55.400 56.048 0.001 0.000 1.202 73 H CB 0.865 30.628 29.762 0.001 0.000 1.918 73 H HN 0.405 nan 8.280 nan 0.000 0.744 74 K N 0.033 120.571 120.400 0.230 0.000 2.373 74 K HA -0.253 4.067 4.320 0.000 0.000 0.170 74 K C 0.504 177.144 176.600 0.067 0.000 1.479 74 K CA 1.285 57.631 56.287 0.099 0.000 0.737 74 K CB -1.185 31.350 32.500 0.057 0.000 0.601 74 K HN 0.712 nan 8.250 nan 0.000 0.972 75 N N 1.515 120.239 118.700 0.041 0.000 2.567 75 N HA 0.028 4.768 4.740 0.000 0.000 0.195 75 N C 1.319 176.845 175.510 0.026 0.000 1.242 75 N CA 0.728 53.795 53.050 0.028 0.000 0.884 75 N CB -0.054 38.445 38.487 0.019 0.000 1.007 75 N HN 0.505 nan 8.380 nan 0.000 0.450 76 A N 1.538 124.379 122.820 0.036 0.000 1.844 76 A HA 0.182 4.502 4.320 0.000 0.000 0.212 76 A C 2.430 180.024 177.584 0.016 0.000 1.221 76 A CA 1.116 53.169 52.037 0.027 0.000 0.607 76 A CB -0.877 18.145 19.000 0.037 0.000 0.878 76 A HN 0.248 nan 8.150 nan 0.000 0.451 77 A N 0.157 122.985 122.820 0.014 0.000 1.915 77 A HA -0.055 4.265 4.320 0.000 0.000 0.220 77 A C 2.514 180.099 177.584 0.002 0.000 1.198 77 A CA 2.954 54.989 52.037 -0.003 0.000 0.647 77 A CB -1.264 17.727 19.000 -0.015 0.000 0.825 77 A HN 1.243 nan 8.150 nan 0.000 0.456 78 A N -0.797 122.029 122.820 0.010 0.000 1.908 78 A HA -0.198 4.122 4.320 0.000 0.000 0.218 78 A C 2.269 179.857 177.584 0.007 0.000 1.181 78 A CA 1.914 53.956 52.037 0.009 0.000 0.627 78 A CB -0.515 18.494 19.000 0.014 0.000 0.818 78 A HN 0.594 nan 8.150 nan 0.000 0.445 79 R N -0.658 119.847 120.500 0.009 0.000 2.081 79 R HA -0.110 4.230 4.340 0.000 0.000 0.235 79 R C 2.204 178.507 176.300 0.004 0.000 1.131 79 R CA 1.172 57.276 56.100 0.007 0.000 0.960 79 R CB -0.201 30.104 30.300 0.009 0.000 0.856 79 R HN 0.388 nan 8.270 nan 0.000 0.436 80 R N 0.682 121.183 120.500 0.003 0.000 2.200 80 R HA -0.131 4.209 4.340 0.000 0.000 0.234 80 R C 1.841 178.141 176.300 -0.000 0.000 1.127 80 R CA 1.371 57.471 56.100 0.000 0.000 0.989 80 R CB -0.094 30.204 30.300 -0.002 0.000 0.869 80 R HN 0.357 nan 8.270 nan 0.000 0.459 81 K N 0.240 120.640 120.400 0.000 0.000 2.063 81 K HA 0.003 4.323 4.320 0.000 0.000 0.204 81 K C 2.100 178.700 176.600 0.001 0.000 1.039 81 K CA 1.121 57.408 56.287 -0.000 0.000 0.957 81 K CB -0.177 32.323 32.500 -0.000 0.000 0.764 81 K HN 0.093 nan 8.250 nan 0.000 0.447 82 S N 1.358 117.059 115.700 0.002 0.000 2.461 82 S HA -0.196 4.274 4.470 0.000 0.000 0.246 82 S C 1.842 176.444 174.600 0.002 0.000 1.007 82 S CA 1.229 59.431 58.200 0.003 0.000 0.976 82 S CB -0.269 62.933 63.200 0.004 0.000 0.763 82 S HN 0.234 nan 8.310 nan 0.000 0.508 83 R N -0.858 119.643 120.500 0.002 0.000 2.194 83 R HA 0.364 4.704 4.340 0.000 0.000 0.194 83 R C 2.236 178.536 176.300 0.001 0.000 0.985 83 R CA 0.172 56.273 56.100 0.001 0.000 1.104 83 R CB -0.377 29.924 30.300 0.002 0.000 1.092 83 R HN 0.255 nan 8.270 nan 0.000 0.555 84 L N 2.211 123.434 121.223 -0.000 0.000 1.937 84 L HA -0.172 4.168 4.340 0.000 0.000 0.213 84 L C 2.298 179.168 176.870 -0.001 0.000 1.077 84 L CA 2.192 57.032 54.840 -0.001 0.000 0.758 84 L CB -0.863 41.195 42.059 -0.002 0.000 0.888 84 L HN 0.237 nan 8.230 nan 0.000 0.433 85 M N -0.887 118.712 119.600 -0.001 0.000 2.149 85 M HA -0.228 4.252 4.480 0.000 0.000 0.261 85 M C 2.277 178.577 176.300 -0.000 0.000 1.064 85 M CA 2.041 57.340 55.300 -0.001 0.000 1.102 85 M CB -1.035 31.565 32.600 -0.001 0.000 1.369 85 M HN 0.209 nan 8.290 nan 0.000 0.408 86 R N 1.097 121.597 120.500 0.000 0.000 2.139 86 R HA -0.213 4.127 4.340 0.000 0.000 0.243 86 R C 2.072 178.372 176.300 0.000 0.000 1.145 86 R CA 2.159 58.260 56.100 0.001 0.000 0.976 86 R CB -0.151 30.150 30.300 0.001 0.000 0.866 86 R HN 0.358 nan 8.270 nan 0.000 0.449 87 K N -0.084 120.316 120.400 0.000 0.000 2.128 87 K HA 0.026 4.346 4.320 0.000 0.000 0.202 87 K C 1.838 178.438 176.600 -0.000 0.000 1.050 87 K CA 1.157 57.444 56.287 0.000 0.000 0.966 87 K CB -0.119 32.382 32.500 0.000 0.000 0.759 87 K HN 0.054 nan 8.250 nan 0.000 0.454 88 V N 1.570 121.483 119.914 -0.000 0.000 2.287 88 V HA -0.268 3.852 4.120 0.000 0.000 0.248 88 V C 2.548 178.642 176.094 -0.000 0.000 1.053 88 V CA 2.295 64.594 62.300 -0.000 0.000 1.027 88 V CB -0.624 31.198 31.823 -0.001 0.000 0.646 88 V HN 0.394 nan 8.190 nan 0.000 0.447 89 R N 0.239 120.739 120.500 -0.000 0.000 2.112 89 R HA -0.255 4.085 4.340 0.000 0.000 0.242 89 R C 2.196 178.496 176.300 0.000 0.000 1.137 89 R CA 2.206 58.306 56.100 -0.000 0.000 0.944 89 R CB -0.298 30.002 30.300 0.000 0.000 0.857 89 R HN 0.585 nan 8.270 nan 0.000 0.435 90 Q N -0.271 119.529 119.800 0.000 0.000 2.431 90 Q HA 0.027 4.367 4.340 0.000 0.000 0.210 90 Q C 1.341 177.341 176.000 0.000 0.000 0.958 90 Q CA 0.253 56.056 55.803 0.000 0.000 0.957 90 Q CB 0.380 29.118 28.738 0.000 0.000 1.007 90 Q HN 0.463 nan 8.270 nan 0.000 0.511 91 L N -1.446 119.777 121.223 -0.000 0.000 2.526 91 L HA 0.058 4.398 4.340 0.000 0.000 0.210 91 L C 1.711 178.581 176.870 -0.000 0.000 1.048 91 L CA 0.177 55.017 54.840 -0.000 0.000 0.852 91 L CB 0.001 42.060 42.059 -0.000 0.000 1.128 91 L HN 0.204 nan 8.230 nan 0.000 0.482 92 L N 0.840 122.063 121.223 -0.000 0.000 2.191 92 L HA -0.145 4.195 4.340 0.000 0.000 0.212 92 L C 2.357 179.227 176.870 -0.000 0.000 1.103 92 L CA 0.799 55.639 54.840 -0.000 0.000 0.769 92 L CB -0.508 41.551 42.059 -0.000 0.000 0.908 92 L HN 0.378 nan 8.230 nan 0.000 0.438 93 E N 1.803 122.003 120.200 -0.000 0.000 2.533 93 E HA -0.120 4.230 4.350 0.000 0.000 0.201 93 E C 0.549 177.149 176.600 -0.000 0.000 1.097 93 E CA 0.603 57.003 56.400 -0.000 0.000 0.887 93 E CB -0.003 29.697 29.700 0.000 0.000 0.855 93 E HN 0.325 nan 8.360 nan 0.000 0.540 94 A N 0.269 123.089 122.820 -0.000 0.000 3.173 94 A HA 0.705 5.026 4.320 0.000 0.000 0.304 94 A C 0.931 178.515 177.584 -0.000 0.000 1.318 94 A CA 0.276 52.313 52.037 -0.000 0.000 1.069 94 A CB -0.280 18.720 19.000 -0.000 0.000 1.147 94 A HN 0.579 nan 8.150 nan 0.000 0.547 95 A N -0.040 122.780 122.820 -0.000 0.000 1.567 95 A HA -0.167 4.153 4.320 0.000 0.000 0.210 95 A C 2.452 180.036 177.584 -0.000 0.000 0.582 95 A CA 1.334 53.371 52.037 -0.000 0.000 1.171 95 A CB -2.001 16.999 19.000 -0.000 0.000 1.436 95 A HN 2.082 nan 8.150 nan 0.000 0.715 96 G N 0.232 109.031 108.800 -0.000 0.000 2.732 96 G HA2 0.273 4.233 3.960 0.000 0.000 0.222 96 G HA3 0.273 4.233 3.960 0.000 0.000 0.222 96 G C 1.477 176.377 174.900 -0.000 0.000 1.203 96 G CA 3.216 48.316 45.100 -0.000 0.000 0.780 96 G HN 2.921 nan 8.290 nan 0.000 0.621 97 A N -1.584 121.236 122.820 -0.000 0.000 2.429 97 A HA 0.137 4.457 4.320 0.000 0.000 0.684 97 A C -1.818 175.766 177.584 -0.000 0.000 0.143 97 A CA 0.329 52.366 52.037 -0.000 0.000 0.046 97 A CB -1.306 17.694 19.000 -0.000 0.000 3.961 97 A HN 0.356 nan 8.150 nan 0.000 0.546 98 P HA 0.104 nan 4.420 nan 0.000 0.213 98 P C 1.035 178.335 177.300 -0.000 0.000 1.492 98 P CA 0.308 63.408 63.100 -0.000 0.000 1.034 98 P CB -0.281 31.419 31.700 -0.000 0.000 1.816 99 L N -0.893 120.329 121.223 -0.000 0.000 2.450 99 L HA -0.084 4.256 4.340 0.000 0.000 0.224 99 L C 0.763 177.633 176.870 -0.001 0.000 1.149 99 L CA 0.812 55.651 54.840 -0.000 0.000 0.816 99 L CB -0.295 41.763 42.059 -0.000 0.000 0.932 99 L HN 0.158 nan 8.230 nan 0.000 0.449 100 I N -0.556 120.014 120.570 -0.001 0.000 2.389 100 I HA 0.240 4.410 4.170 0.000 0.000 0.288 100 I C 0.931 177.048 176.117 -0.001 0.000 0.999 100 I CA -0.271 61.028 61.300 -0.001 0.000 1.129 100 I CB 1.528 39.527 38.000 -0.001 0.000 1.288 100 I HN -0.188 nan 8.210 nan 0.000 0.444 101 G N 5.194 113.993 108.800 -0.001 0.000 2.726 101 G HA2 0.400 4.360 3.960 0.000 0.000 0.283 101 G HA3 0.400 4.360 3.960 0.000 0.000 0.283 101 G C 0.401 175.300 174.900 -0.001 0.000 0.689 101 G CA 0.055 45.154 45.100 -0.001 0.000 2.087 101 G HN 0.811 nan 8.290 nan 0.000 0.546 102 G N 0.350 109.150 108.800 -0.001 0.000 2.887 102 G HA2 0.536 4.496 3.960 0.000 0.000 0.277 102 G HA3 0.536 4.496 3.960 0.000 0.000 0.277 102 G C 1.271 176.170 174.900 -0.001 0.000 1.346 102 G CA 0.100 45.200 45.100 -0.001 0.000 1.058 102 G HN 0.584 nan 8.290 nan 0.000 0.535 103 G N -0.347 108.452 108.800 -0.001 0.000 2.783 103 G HA2 -0.272 3.688 3.960 0.000 0.000 0.225 103 G HA3 -0.272 3.688 3.960 0.000 0.000 0.225 103 G C 1.023 175.922 174.900 -0.001 0.000 1.191 103 G CA 1.084 46.183 45.100 -0.001 0.000 0.774 103 G HN 0.724 nan 8.290 nan 0.000 0.632 104 L N 2.156 123.379 121.223 -0.001 0.000 2.462 104 L HA 0.379 4.719 4.340 0.000 0.000 0.272 104 L C 0.611 177.481 176.870 -0.000 0.000 1.166 104 L CA -0.392 54.448 54.840 -0.000 0.000 0.880 104 L CB 0.714 42.773 42.059 -0.000 0.000 1.142 104 L HN 0.292 nan 8.230 nan 0.000 0.473 105 S N 4.746 120.446 115.700 -0.000 0.000 2.499 105 S HA 0.596 5.066 4.470 0.000 0.000 0.275 105 S C 0.394 174.994 174.600 0.000 0.000 1.257 105 S CA -0.586 57.614 58.200 0.000 0.000 1.050 105 S CB 1.317 64.517 63.200 0.000 0.000 0.937 105 S HN 0.889 nan 8.310 nan 0.000 0.490 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486