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 3ohz_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N 3.837 123.975 120.200 -0.104 0.000 2.249 2 E HA 0.943 5.293 4.350 0.000 0.000 0.263 2 E C -1.302 175.159 176.600 -0.232 0.000 0.950 2 E CA -1.258 55.063 56.400 -0.131 0.000 0.827 2 E CB 2.348 31.984 29.700 -0.107 0.000 1.220 2 E HN 0.791 nan 8.360 nan 0.000 0.411 3 A N 1.657 124.358 122.820 -0.199 0.000 2.393 3 A HA 0.545 4.865 4.320 0.000 0.000 0.306 3 A C -0.866 176.644 177.584 -0.123 0.000 1.050 3 A CA -0.900 51.005 52.037 -0.219 0.000 0.724 3 A CB 1.445 20.367 19.000 -0.131 0.000 1.248 3 A HN 0.711 nan 8.150 nan 0.000 0.424 4 K N 0.683 121.026 120.400 -0.095 0.000 2.352 4 K HA 0.889 5.209 4.320 0.000 0.000 0.240 4 K C 0.031 176.594 176.600 -0.063 0.000 1.017 4 K CA -0.152 56.082 56.287 -0.087 0.000 0.851 4 K CB 2.185 34.636 32.500 -0.083 0.000 1.261 4 K HN 0.707 nan 8.250 nan 0.000 0.451 5 A N 1.423 124.192 122.820 -0.086 0.000 1.948 5 A HA 0.400 4.720 4.320 0.000 0.000 0.197 5 A C -0.121 177.415 177.584 -0.080 0.000 1.911 5 A CA 0.108 52.102 52.037 -0.071 0.000 1.011 5 A CB -0.339 18.617 19.000 -0.073 0.000 1.119 5 A HN 0.852 nan 8.150 nan 0.000 0.621 6 I N -0.907 119.596 120.570 -0.111 0.000 8.603 6 I HA -0.125 4.045 4.170 0.000 0.000 0.126 6 I C -0.188 175.880 176.117 -0.081 0.000 1.853 6 I CA 0.349 61.585 61.300 -0.107 0.000 2.050 6 I CB -1.308 36.630 38.000 -0.104 0.000 3.850 6 I HN 0.636 nan 8.210 nan 0.000 0.173 7 A N 7.406 130.184 122.820 -0.070 0.000 2.285 7 A HA 0.733 5.053 4.320 0.000 0.000 0.310 7 A C 0.118 177.673 177.584 -0.048 0.000 1.266 7 A CA -0.700 51.314 52.037 -0.039 0.000 0.832 7 A CB 0.860 19.851 19.000 -0.016 0.000 1.163 7 A HN 0.636 nan 8.150 nan 0.000 0.499 8 R N 1.363 121.821 120.500 -0.070 0.000 2.459 8 R HA 0.402 4.742 4.340 0.000 0.000 0.281 8 R C -0.833 175.546 176.300 0.132 0.000 1.050 8 R CA -0.410 55.576 56.100 -0.190 0.000 1.055 8 R CB 0.355 30.408 30.300 -0.412 0.000 1.045 8 R HN 0.773 nan 8.270 nan 0.000 0.495 9 Y N -0.859 119.684 120.300 0.404 0.000 3.477 9 Y HA -0.252 4.298 4.550 0.000 0.000 0.216 9 Y C 1.139 177.032 175.900 -0.012 0.000 1.296 9 Y CA -0.038 58.144 58.100 0.137 0.000 1.535 9 Y CB -2.231 36.286 38.460 0.096 0.000 1.482 9 Y HN 0.424 nan 8.280 nan 0.000 0.597 10 V N -0.400 119.506 119.914 -0.014 0.000 2.548 10 V HA -0.157 3.963 4.120 0.000 0.000 0.249 10 V C 1.929 177.837 176.094 -0.311 0.000 1.055 10 V CA 2.000 64.168 62.300 -0.219 0.000 1.065 10 V CB -0.206 31.390 31.823 -0.378 0.000 0.681 10 V HN 0.664 nan 8.190 nan 0.000 0.462 11 R N -0.261 120.123 120.500 -0.193 0.000 3.249 11 R HA -0.105 4.235 4.340 0.000 0.000 0.273 11 R C -0.799 175.410 176.300 -0.151 0.000 1.106 11 R CA 0.516 56.539 56.100 -0.128 0.000 0.736 11 R CB -1.489 28.776 30.300 -0.058 0.000 1.308 11 R HN 0.557 nan 8.270 nan 0.000 0.409 12 I N -0.803 119.666 120.570 -0.169 0.000 3.074 12 I HA 0.390 4.560 4.170 0.000 0.000 0.310 12 I C -0.201 175.882 176.117 -0.056 0.000 1.153 12 I CA -0.663 60.594 61.300 -0.073 0.000 0.993 12 I CB 2.313 40.279 38.000 -0.057 0.000 1.237 12 I HN 0.143 nan 8.210 nan 0.000 0.443 13 S N 5.096 120.785 115.700 -0.017 0.000 2.523 13 S HA 0.354 4.824 4.470 0.000 0.000 0.275 13 S C -1.809 172.780 174.600 -0.018 0.000 1.281 13 S CA -1.145 57.041 58.200 -0.022 0.000 1.050 13 S CB 1.163 64.358 63.200 -0.008 0.000 0.937 13 S HN 0.461 nan 8.310 nan 0.000 0.492 14 P HA -0.225 nan 4.420 nan 0.000 0.214 14 P C 1.493 178.793 177.300 -0.000 0.000 1.164 14 P CA 1.485 64.571 63.100 -0.023 0.000 0.942 14 P CB -0.024 31.656 31.700 -0.033 0.000 0.791 15 R N -0.359 120.140 120.500 -0.000 0.000 2.154 15 R HA -0.227 4.113 4.340 0.000 0.000 0.248 15 R C 2.087 178.398 176.300 0.018 0.000 1.155 15 R CA 1.923 58.028 56.100 0.009 0.000 0.979 15 R CB -0.279 30.024 30.300 0.005 0.000 0.869 15 R HN 0.084 nan 8.270 nan 0.000 0.452 16 K N -0.660 119.753 120.400 0.021 0.000 2.001 16 K HA -0.095 4.225 4.320 0.000 0.000 0.208 16 K C 1.921 178.549 176.600 0.047 0.000 1.048 16 K CA 1.505 57.813 56.287 0.035 0.000 0.932 16 K CB -0.145 32.380 32.500 0.041 0.000 0.715 16 K HN 0.184 nan 8.250 nan 0.000 0.437 17 V N -0.239 119.704 119.914 0.049 0.000 2.591 17 V HA -0.097 4.023 4.120 0.000 0.000 0.249 17 V C 1.841 177.965 176.094 0.049 0.000 1.053 17 V CA 1.003 63.342 62.300 0.065 0.000 1.068 17 V CB -0.288 31.582 31.823 0.079 0.000 0.689 17 V HN 0.178 nan 8.190 nan 0.000 0.462 18 R N -0.474 120.048 120.500 0.037 0.000 2.133 18 R HA -0.203 4.137 4.340 0.000 0.000 0.245 18 R C 2.227 178.549 176.300 0.037 0.000 1.137 18 R CA 2.329 58.451 56.100 0.037 0.000 0.947 18 R CB -0.866 29.453 30.300 0.031 0.000 0.865 18 R HN 0.444 nan 8.270 nan 0.000 0.437 19 L N 0.167 121.412 121.223 0.035 0.000 2.054 19 L HA -0.247 4.093 4.340 0.000 0.000 0.220 19 L C 2.418 179.310 176.870 0.037 0.000 1.081 19 L CA 1.967 56.827 54.840 0.034 0.000 0.780 19 L CB -1.014 41.066 42.059 0.034 0.000 0.893 19 L HN 0.252 nan 8.230 nan 0.000 0.438 20 V N -2.351 117.588 119.914 0.042 0.000 2.535 20 V HA -0.105 4.015 4.120 0.000 0.000 0.246 20 V C 2.307 178.422 176.094 0.035 0.000 1.045 20 V CA 1.321 63.645 62.300 0.041 0.000 1.058 20 V CB -0.084 31.769 31.823 0.049 0.000 0.689 20 V HN 0.163 nan 8.190 nan 0.000 0.461 21 V N 1.348 121.282 119.914 0.034 0.000 2.380 21 V HA -0.273 3.847 4.120 0.000 0.000 0.251 21 V C 2.507 178.617 176.094 0.026 0.000 1.063 21 V CA 2.623 64.937 62.300 0.023 0.000 1.055 21 V CB -1.061 30.775 31.823 0.022 0.000 0.657 21 V HN 0.597 nan 8.190 nan 0.000 0.455 22 D N -0.280 120.139 120.400 0.032 0.000 2.221 22 D HA -0.129 4.511 4.640 0.000 0.000 0.204 22 D C 1.989 178.308 176.300 0.031 0.000 0.982 22 D CA 0.786 54.805 54.000 0.033 0.000 0.857 22 D CB -0.166 40.654 40.800 0.032 0.000 0.934 22 D HN 0.240 nan 8.370 nan 0.000 0.475 23 L N 0.676 121.918 121.223 0.031 0.000 2.201 23 L HA -0.084 4.256 4.340 0.000 0.000 0.212 23 L C 1.843 178.732 176.870 0.033 0.000 1.105 23 L CA 1.286 56.145 54.840 0.033 0.000 0.775 23 L CB -0.519 41.561 42.059 0.034 0.000 0.913 23 L HN 0.128 nan 8.230 nan 0.000 0.440 24 I N -4.152 116.435 120.570 0.028 0.000 4.009 24 I HA 0.253 4.423 4.170 0.000 0.000 0.331 24 I C 0.940 177.071 176.117 0.024 0.000 1.462 24 I CA -0.386 60.930 61.300 0.026 0.000 1.117 24 I CB -0.234 37.776 38.000 0.016 0.000 1.091 24 I HN -0.127 nan 8.210 nan 0.000 0.410 25 R N 2.008 122.524 120.500 0.027 0.000 2.421 25 R HA 0.413 4.753 4.340 0.000 0.000 0.305 25 R C 1.193 177.525 176.300 0.053 0.000 1.039 25 R CA 1.145 57.262 56.100 0.028 0.000 1.003 25 R CB 0.056 30.377 30.300 0.035 0.000 0.959 25 R HN 0.641 nan 8.270 nan 0.000 0.427 26 G N 3.428 112.268 108.800 0.067 0.000 2.143 26 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 26 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 26 G C -0.533 174.484 174.900 0.196 0.000 0.981 26 G CA 0.354 45.549 45.100 0.158 0.000 0.665 26 G HN 0.575 nan 8.290 nan 0.000 0.528 27 K N 0.902 121.388 120.400 0.144 0.000 2.164 27 K HA 0.620 4.940 4.320 0.000 0.000 0.258 27 K C 0.754 177.448 176.600 0.157 0.000 0.951 27 K CA -0.086 56.279 56.287 0.130 0.000 0.844 27 K CB 1.750 34.298 32.500 0.079 0.000 1.099 27 K HN 0.588 nan 8.250 nan 0.000 0.435 28 S N 1.647 117.431 115.700 0.140 0.000 2.599 28 S HA -0.120 4.350 4.470 0.000 0.000 0.303 28 S C 1.178 175.837 174.600 0.098 0.000 1.267 28 S CA -0.549 57.730 58.200 0.131 0.000 1.055 28 S CB 0.226 63.476 63.200 0.083 0.000 0.790 28 S HN 0.699 nan 8.310 nan 0.000 0.500 29 L N 2.062 123.340 121.223 0.092 0.000 2.197 29 L HA -0.168 4.172 4.340 0.000 0.000 0.215 29 L C 2.347 179.244 176.870 0.044 0.000 1.095 29 L CA 2.396 57.267 54.840 0.051 0.000 0.764 29 L CB -0.964 41.119 42.059 0.040 0.000 0.897 29 L HN 1.006 nan 8.230 nan 0.000 0.436 30 E N -0.412 119.818 120.200 0.050 0.000 2.012 30 E HA -0.305 4.045 4.350 0.000 0.000 0.197 30 E C 2.127 178.755 176.600 0.047 0.000 1.007 30 E CA 1.756 58.183 56.400 0.044 0.000 0.816 30 E CB -0.245 29.482 29.700 0.045 0.000 0.762 30 E HN 0.701 nan 8.360 nan 0.000 0.451 31 E N -0.337 119.893 120.200 0.051 0.000 2.077 31 E HA -0.212 4.138 4.350 0.000 0.000 0.193 31 E C 1.944 178.575 176.600 0.051 0.000 0.989 31 E CA 0.891 57.322 56.400 0.051 0.000 0.800 31 E CB -0.123 29.608 29.700 0.052 0.000 0.746 31 E HN 0.366 nan 8.360 nan 0.000 0.452 32 A N 1.108 123.955 122.820 0.046 0.000 1.883 32 A HA -0.242 4.078 4.320 0.000 0.000 0.217 32 A C 2.089 179.691 177.584 0.030 0.000 1.186 32 A CA 1.741 53.799 52.037 0.035 0.000 0.624 32 A CB -0.470 18.545 19.000 0.025 0.000 0.822 32 A HN 0.128 nan 8.150 nan 0.000 0.444 33 R N -0.403 120.114 120.500 0.028 0.000 2.073 33 R HA -0.119 4.221 4.340 0.000 0.000 0.234 33 R C 2.145 178.466 176.300 0.036 0.000 1.134 33 R CA 1.806 57.918 56.100 0.020 0.000 0.952 33 R CB -0.500 29.811 30.300 0.017 0.000 0.850 33 R HN 0.723 nan 8.270 nan 0.000 0.433 34 N N 0.135 118.875 118.700 0.066 0.000 2.120 34 N HA -0.139 4.601 4.740 0.000 0.000 0.188 34 N C 1.743 177.339 175.510 0.144 0.000 1.024 34 N CA 1.166 54.290 53.050 0.123 0.000 0.852 34 N CB -0.072 38.484 38.487 0.115 0.000 1.003 34 N HN 0.124 nan 8.380 nan 0.000 0.424 35 I N 1.292 121.919 120.570 0.094 0.000 2.076 35 I HA -0.318 3.852 4.170 0.000 0.000 0.237 35 I C 2.105 178.268 176.117 0.077 0.000 1.059 35 I CA 1.243 62.597 61.300 0.090 0.000 1.317 35 I CB -0.618 37.418 38.000 0.061 0.000 1.037 35 I HN 0.169 nan 8.210 nan 0.000 0.398 36 L N 0.203 121.449 121.223 0.038 0.000 2.021 36 L HA -0.296 4.044 4.340 0.000 0.000 0.215 36 L C 2.760 179.609 176.870 -0.035 0.000 1.074 36 L CA 1.568 56.413 54.840 0.009 0.000 0.760 36 L CB -0.841 41.214 42.059 -0.006 0.000 0.889 36 L HN 0.261 nan 8.230 nan 0.000 0.433 37 R N -0.058 120.398 120.500 -0.074 0.000 2.140 37 R HA -0.231 4.109 4.340 0.000 0.000 0.250 37 R C 1.191 177.204 176.300 -0.478 0.000 1.150 37 R CA 2.006 57.933 56.100 -0.289 0.000 0.966 37 R CB -0.312 29.799 30.300 -0.314 0.000 0.869 37 R HN 0.431 nan 8.270 nan 0.000 0.445 38 Y N -1.310 118.996 120.300 0.010 0.000 2.682 38 Y HA 0.337 4.887 4.550 -0.000 0.000 0.251 38 Y C -0.341 175.565 175.900 0.010 0.000 1.172 38 Y CA -0.404 57.701 58.100 0.009 0.000 1.186 38 Y CB 0.742 39.207 38.460 0.008 0.000 1.216 38 Y HN -0.164 nan 8.280 nan 0.000 0.540 39 T N 1.318 115.924 114.554 0.087 0.000 2.749 39 T HA 0.021 4.371 4.350 0.000 0.000 0.295 39 T C 0.304 175.029 174.700 0.041 0.000 0.936 39 T CA -0.420 61.719 62.100 0.064 0.000 1.060 39 T CB 0.304 69.201 68.868 0.048 0.000 0.904 39 T HN 0.114 nan 8.240 nan 0.000 0.500 40 N N 4.508 123.235 118.700 0.044 0.000 3.050 40 N HA 0.091 4.831 4.740 0.000 0.000 0.289 40 N C -0.761 174.764 175.510 0.026 0.000 1.209 40 N CA -0.106 52.962 53.050 0.031 0.000 1.154 40 N CB -0.253 38.255 38.487 0.034 0.000 1.444 40 N HN 0.377 nan 8.380 nan 0.000 0.529 41 K N 0.802 121.216 120.400 0.023 0.000 2.542 41 K HA 0.145 4.465 4.320 0.000 0.000 0.259 41 K C 0.637 177.255 176.600 0.030 0.000 0.932 41 K CA -0.609 55.697 56.287 0.032 0.000 0.820 41 K CB 1.696 34.223 32.500 0.045 0.000 1.345 41 K HN 0.191 nan 8.250 nan 0.000 0.432 42 R N 1.118 121.642 120.500 0.041 0.000 2.117 42 R HA -0.145 4.195 4.340 0.000 0.000 0.243 42 R C 1.629 177.992 176.300 0.105 0.000 1.143 42 R CA 2.430 58.559 56.100 0.047 0.000 0.968 42 R CB -0.501 29.856 30.300 0.094 0.000 0.863 42 R HN 0.863 nan 8.270 nan 0.000 0.444 43 G N -0.047 108.841 108.800 0.147 0.000 2.475 43 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 43 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 43 G C 1.478 176.459 174.900 0.134 0.000 1.125 43 G CA 0.880 46.096 45.100 0.195 0.000 0.755 43 G HN 0.521 nan 8.290 nan 0.000 0.565 44 A N 0.561 123.423 122.820 0.071 0.000 1.859 44 A HA -0.197 4.123 4.320 0.000 0.000 0.218 44 A C 2.085 179.689 177.584 0.032 0.000 1.209 44 A CA 2.003 54.064 52.037 0.039 0.000 0.639 44 A CB -1.111 17.898 19.000 0.017 0.000 0.835 44 A HN 0.499 nan 8.150 nan 0.000 0.450 45 Y N -0.231 119.967 120.300 -0.170 0.000 1.930 45 Y HA -0.337 4.213 4.550 0.000 0.000 0.241 45 Y C 2.081 177.851 175.900 -0.216 0.000 1.104 45 Y CA 2.233 60.167 58.100 -0.277 0.000 1.060 45 Y CB -1.239 36.912 38.460 -0.516 0.000 0.932 45 Y HN 0.311 nan 8.280 nan 0.000 0.496 46 F N -0.356 119.599 119.950 0.009 0.000 2.050 46 F HA -0.392 4.135 4.527 -0.000 0.000 0.294 46 F C 2.544 178.269 175.800 -0.125 0.000 1.113 46 F CA 2.041 59.972 58.000 -0.116 0.000 1.225 46 F CB -1.785 37.224 39.000 0.015 0.000 0.953 46 F HN 0.009 nan 8.300 nan 0.000 0.501 47 V N 0.092 120.073 119.914 0.113 0.000 2.252 47 V HA -0.367 3.753 4.120 0.000 0.000 0.249 47 V C 2.628 178.702 176.094 -0.032 0.000 1.056 47 V CA 1.994 64.312 62.300 0.030 0.000 1.022 47 V CB -1.565 30.276 31.823 0.030 0.000 0.641 47 V HN 0.476 nan 8.190 nan 0.000 0.445 48 A N -0.392 122.396 122.820 -0.054 0.000 1.881 48 A HA -0.397 3.923 4.320 0.000 0.000 0.219 48 A C 2.293 179.808 177.584 -0.115 0.000 1.215 48 A CA 2.803 54.792 52.037 -0.080 0.000 0.648 48 A CB -0.724 18.224 19.000 -0.086 0.000 0.832 48 A HN 0.544 nan 8.150 nan 0.000 0.455 49 K N -0.927 119.352 120.400 -0.200 0.000 2.034 49 K HA -0.182 4.138 4.320 0.000 0.000 0.214 49 K C 2.011 178.548 176.600 -0.106 0.000 1.051 49 K CA 2.058 58.227 56.287 -0.197 0.000 0.931 49 K CB -0.464 31.849 32.500 -0.310 0.000 0.715 49 K HN 0.437 nan 8.250 nan 0.000 0.446 50 V N 1.063 120.929 119.914 -0.079 0.000 2.427 50 V HA -0.186 3.934 4.120 0.000 0.000 0.248 50 V C 1.949 178.005 176.094 -0.065 0.000 1.051 50 V CA 1.483 63.745 62.300 -0.063 0.000 1.048 50 V CB -0.376 31.412 31.823 -0.059 0.000 0.666 50 V HN 0.412 nan 8.190 nan 0.000 0.456 51 L N 0.092 121.277 121.223 -0.063 0.000 1.997 51 L HA -0.260 4.080 4.340 0.000 0.000 0.216 51 L C 2.624 179.466 176.870 -0.047 0.000 1.074 51 L CA 3.050 57.857 54.840 -0.056 0.000 0.763 51 L CB -0.796 41.236 42.059 -0.046 0.000 0.890 51 L HN 0.477 nan 8.230 nan 0.000 0.434 52 E N -0.247 119.923 120.200 -0.049 0.000 2.017 52 E HA -0.218 4.132 4.350 0.000 0.000 0.193 52 E C 2.351 178.931 176.600 -0.033 0.000 0.997 52 E CA 1.677 58.054 56.400 -0.038 0.000 0.804 52 E CB -0.378 29.296 29.700 -0.044 0.000 0.757 52 E HN 0.487 nan 8.360 nan 0.000 0.448 53 S N -0.376 115.301 115.700 -0.038 0.000 2.392 53 S HA -0.293 4.177 4.470 0.000 0.000 0.232 53 S C 1.984 176.571 174.600 -0.022 0.000 1.041 53 S CA 1.672 59.855 58.200 -0.029 0.000 1.026 53 S CB -0.439 62.741 63.200 -0.033 0.000 0.845 53 S HN 0.367 nan 8.310 nan 0.000 0.465 54 A N 1.631 124.431 122.820 -0.033 0.000 1.845 54 A HA 0.177 4.497 4.320 0.000 0.000 0.215 54 A C 2.601 180.178 177.584 -0.013 0.000 1.195 54 A CA 2.115 54.133 52.037 -0.032 0.000 0.616 54 A CB -1.699 17.267 19.000 -0.057 0.000 0.832 54 A HN 0.935 nan 8.150 nan 0.000 0.443 55 A N -0.108 122.703 122.820 -0.015 0.000 1.903 55 A HA 0.008 4.328 4.320 0.000 0.000 0.219 55 A C 2.520 180.109 177.584 0.008 0.000 1.191 55 A CA 2.813 54.849 52.037 -0.002 0.000 0.638 55 A CB -1.290 17.707 19.000 -0.004 0.000 0.823 55 A HN 1.212 nan 8.150 nan 0.000 0.451 56 A N 0.248 123.069 122.820 0.002 0.000 1.837 56 A HA -0.302 4.018 4.320 0.000 0.000 0.216 56 A C 1.833 179.427 177.584 0.016 0.000 1.210 56 A CA 2.046 54.085 52.037 0.003 0.000 0.632 56 A CB -1.357 17.640 19.000 -0.005 0.000 0.843 56 A HN 0.740 nan 8.150 nan 0.000 0.448 57 N N 0.150 118.866 118.700 0.027 0.000 2.058 57 N HA -0.284 4.456 4.740 0.000 0.000 0.200 57 N C 1.981 177.576 175.510 0.141 0.000 1.033 57 N CA 1.707 54.797 53.050 0.067 0.000 0.880 57 N CB -0.464 38.082 38.487 0.099 0.000 1.069 57 N HN 0.582 nan 8.380 nan 0.000 0.461 58 A N 1.142 124.049 122.820 0.145 0.000 1.870 58 A HA -0.261 4.059 4.320 0.000 0.000 0.219 58 A C 2.469 180.127 177.584 0.123 0.000 1.286 58 A CA 2.341 54.469 52.037 0.152 0.000 0.682 58 A CB -1.382 17.651 19.000 0.054 0.000 0.844 58 A HN 0.179 nan 8.150 nan 0.000 0.460 59 V N 0.680 120.628 119.914 0.057 0.000 2.215 59 V HA -0.335 3.785 4.120 0.000 0.000 0.246 59 V C 2.507 178.606 176.094 0.008 0.000 1.047 59 V CA 2.472 64.789 62.300 0.029 0.000 0.999 59 V CB -0.943 30.889 31.823 0.014 0.000 0.635 59 V HN 0.719 nan 8.190 nan 0.000 0.450 60 N N -0.032 118.663 118.700 -0.008 0.000 2.060 60 N HA -0.201 4.539 4.740 0.000 0.000 0.195 60 N C 1.516 176.972 175.510 -0.090 0.000 1.028 60 N CA 2.404 55.431 53.050 -0.038 0.000 0.861 60 N CB -0.230 38.237 38.487 -0.034 0.000 1.029 60 N HN 0.650 nan 8.380 nan 0.000 0.428 61 N N -1.783 116.820 118.700 -0.162 0.000 2.322 61 N HA 0.039 4.779 4.740 0.000 0.000 0.181 61 N C -0.096 175.046 175.510 -0.613 0.000 1.088 61 N CA 0.138 52.949 53.050 -0.400 0.000 0.885 61 N CB 0.414 38.570 38.487 -0.551 0.000 1.013 61 N HN 0.305 nan 8.380 nan 0.000 0.472 62 H N 0.577 119.642 119.070 -0.008 0.000 2.549 62 H HA 0.090 4.646 4.556 0.000 0.000 0.253 62 H C -0.988 174.337 175.328 -0.005 0.000 1.170 62 H CA -0.773 55.271 56.048 -0.007 0.000 0.943 62 H CB -0.167 29.590 29.762 -0.008 0.000 1.849 62 H HN 0.154 nan 8.280 nan 0.000 0.603 63 D N 0.829 121.256 120.400 0.045 0.000 3.323 63 D HA -0.278 4.362 4.640 0.000 0.000 0.198 63 D C 0.306 176.633 176.300 0.044 0.000 1.187 63 D CA 0.607 54.625 54.000 0.030 0.000 0.932 63 D CB -0.284 40.526 40.800 0.016 0.000 0.814 63 D HN 0.535 nan 8.370 nan 0.000 0.397 64 M N 0.602 120.227 119.600 0.041 0.000 2.312 64 M HA 0.164 4.644 4.480 0.000 0.000 0.260 64 M C 0.085 176.397 176.300 0.020 0.000 1.253 64 M CA -0.065 55.259 55.300 0.039 0.000 1.114 64 M CB 0.826 33.460 32.600 0.057 0.000 1.660 64 M HN 0.381 nan 8.290 nan 0.000 0.581 65 L N 1.299 122.531 121.223 0.015 0.000 1.576 65 L HA -0.141 4.199 4.340 0.000 0.000 0.651 65 L C 0.695 177.569 176.870 0.007 0.000 1.027 65 L CA -0.305 54.538 54.840 0.005 0.000 1.359 65 L CB -0.622 41.432 42.059 -0.008 0.000 2.192 65 L HN 0.295 nan 8.230 nan 0.000 1.036 66 E N 1.448 121.654 120.200 0.009 0.000 2.136 66 E HA -0.268 4.082 4.350 0.000 0.000 0.202 66 E C 1.259 177.867 176.600 0.012 0.000 1.019 66 E CA 2.356 58.763 56.400 0.012 0.000 0.819 66 E CB 0.188 29.894 29.700 0.010 0.000 0.739 66 E HN 0.739 nan 8.360 nan 0.000 0.458 67 D N -0.548 119.854 120.400 0.003 0.000 2.218 67 D HA -0.148 4.492 4.640 0.000 0.000 0.204 67 D C 1.433 177.725 176.300 -0.014 0.000 0.976 67 D CA 0.836 54.836 54.000 -0.001 0.000 0.853 67 D CB -0.067 40.728 40.800 -0.008 0.000 0.939 67 D HN 0.196 nan 8.370 nan 0.000 0.481 68 R N 0.110 120.596 120.500 -0.023 0.000 2.468 68 R HA 0.146 4.486 4.340 0.000 0.000 0.280 68 R C -0.378 175.932 176.300 0.017 0.000 0.963 68 R CA -0.191 55.875 56.100 -0.056 0.000 1.083 68 R CB 0.371 30.610 30.300 -0.101 0.000 1.200 68 R HN 0.085 nan 8.270 nan 0.000 0.541 69 L N -1.853 119.411 121.223 0.068 0.000 2.342 69 L HA 0.577 4.917 4.340 0.000 0.000 0.271 69 L C -0.328 176.675 176.870 0.222 0.000 1.008 69 L CA -1.631 53.301 54.840 0.154 0.000 0.818 69 L CB 0.321 42.432 42.059 0.087 0.000 1.296 69 L HN 0.008 nan 8.230 nan 0.000 0.427 70 Y N -0.873 119.425 120.300 -0.003 0.000 2.857 70 Y HA 0.908 5.458 4.550 0.000 0.000 0.318 70 Y C -0.850 175.049 175.900 -0.003 0.000 1.313 70 Y CA -1.699 56.403 58.100 0.003 0.000 1.117 70 Y CB 1.514 39.983 38.460 0.014 0.000 1.344 70 Y HN 0.237 nan 8.280 nan 0.000 0.525 71 V N 2.645 122.409 119.914 -0.250 0.000 2.270 71 V HA 0.178 4.298 4.120 0.000 0.000 0.263 71 V C 0.865 176.654 176.094 -0.507 0.000 1.066 71 V CA -0.473 61.632 62.300 -0.325 0.000 0.857 71 V CB 0.119 31.876 31.823 -0.110 0.000 1.099 71 V HN 0.846 nan 8.190 nan 0.000 0.476 72 K N 4.164 124.108 120.400 -0.761 0.000 1.987 72 K HA -0.020 4.300 4.320 0.000 0.000 0.216 72 K C 0.774 177.265 176.600 -0.182 0.000 1.051 72 K CA 1.875 57.846 56.287 -0.526 0.000 0.942 72 K CB 0.043 32.319 32.500 -0.372 0.000 0.722 72 K HN 0.776 nan 8.250 nan 0.000 0.444 73 A N -1.380 121.359 122.820 -0.134 0.000 2.527 73 A HA 0.816 5.136 4.320 0.000 0.000 0.293 73 A C -1.575 175.971 177.584 -0.064 0.000 1.117 73 A CA -0.451 51.571 52.037 -0.025 0.000 0.723 73 A CB 1.939 20.980 19.000 0.068 0.000 1.313 73 A HN 0.385 nan 8.150 nan 0.000 0.411 74 A N -0.178 122.640 122.820 -0.003 0.000 2.589 74 A HA 0.872 5.192 4.320 0.000 0.000 0.296 74 A C -1.289 176.304 177.584 0.015 0.000 1.062 74 A CA -0.139 51.819 52.037 -0.131 0.000 0.686 74 A CB 0.862 19.812 19.000 -0.084 0.000 1.282 74 A HN 2.322 nan 8.150 nan 0.000 0.404 75 Y N -1.677 118.612 120.300 -0.019 0.000 2.661 75 Y HA 0.606 5.156 4.550 0.000 0.000 0.339 75 Y C -1.106 174.787 175.900 -0.010 0.000 1.186 75 Y CA -1.076 57.017 58.100 -0.013 0.000 1.137 75 Y CB 0.770 39.221 38.460 -0.015 0.000 1.354 75 Y HN 1.567 nan 8.280 nan 0.000 0.469 76 V N 0.835 120.876 119.914 0.211 0.000 2.628 76 V HA 0.812 4.932 4.120 0.000 0.000 0.306 76 V C -1.490 174.685 176.094 0.135 0.000 1.045 76 V CA -0.187 62.191 62.300 0.130 0.000 0.905 76 V CB 1.878 33.729 31.823 0.047 0.000 0.997 76 V HN 0.843 nan 8.190 nan 0.000 0.436 77 D N 2.830 123.293 120.400 0.105 0.000 2.457 77 D HA 0.427 5.067 4.640 0.000 0.000 0.240 77 D C -0.573 175.679 176.300 -0.079 0.000 1.041 77 D CA -0.189 53.837 54.000 0.043 0.000 0.861 77 D CB 2.316 43.176 40.800 0.101 0.000 1.394 77 D HN 0.925 nan 8.370 nan 0.000 0.473 78 E N 0.037 120.173 120.200 -0.106 0.000 2.390 78 E HA 0.517 4.867 4.350 0.000 0.000 0.261 78 E C -0.058 176.349 176.600 -0.321 0.000 1.076 78 E CA -0.277 56.020 56.400 -0.173 0.000 0.905 78 E CB 0.715 30.353 29.700 -0.102 0.000 0.984 78 E HN 0.469 nan 8.360 nan 0.000 0.427 79 G N 2.197 110.749 108.800 -0.414 0.000 3.105 79 G HA2 0.447 4.407 3.960 0.000 0.000 0.277 79 G HA3 0.447 4.407 3.960 0.000 0.000 0.277 79 G C -2.572 172.221 174.900 -0.179 0.000 1.375 79 G CA -1.418 43.380 45.100 -0.504 0.000 0.962 79 G HN 0.575 nan 8.290 nan 0.000 0.541 80 P HA 0.308 nan 4.420 nan 0.000 0.264 80 P C 0.209 177.520 177.300 0.019 0.000 1.229 80 P CA 0.155 63.274 63.100 0.032 0.000 0.780 80 P CB 0.593 32.362 31.700 0.116 0.000 0.808 81 A N 4.750 127.567 122.820 -0.003 0.000 2.466 81 A HA 0.222 4.542 4.320 0.000 0.000 0.238 81 A C -0.052 177.536 177.584 0.007 0.000 1.074 81 A CA -0.080 51.954 52.037 -0.006 0.000 0.774 81 A CB -0.201 18.792 19.000 -0.011 0.000 1.015 81 A HN 0.503 nan 8.150 nan 0.000 0.498 82 L N 2.403 123.629 121.223 0.005 0.000 2.265 82 L HA 0.297 4.637 4.340 0.000 0.000 0.289 82 L C 0.198 177.070 176.870 0.003 0.000 1.033 82 L CA 0.351 55.195 54.840 0.007 0.000 0.814 82 L CB 1.197 43.261 42.059 0.008 0.000 1.203 82 L HN 0.605 nan 8.230 nan 0.000 0.423 83 K N 5.662 126.064 120.400 0.003 0.000 2.248 83 K HA 0.525 4.845 4.320 0.000 0.000 0.281 83 K C -0.571 176.030 176.600 0.002 0.000 1.054 83 K CA -0.697 55.591 56.287 0.002 0.000 0.903 83 K CB 1.370 33.871 32.500 0.002 0.000 1.077 83 K HN 0.384 nan 8.250 nan 0.000 0.474 84 R N 1.751 122.253 120.500 0.002 0.000 2.628 84 R HA 0.290 4.630 4.340 0.000 0.000 0.288 84 R C -0.514 175.787 176.300 0.002 0.000 0.980 84 R CA -1.031 55.070 56.100 0.002 0.000 0.891 84 R CB 1.612 31.914 30.300 0.003 0.000 1.188 84 R HN 0.260 nan 8.270 nan 0.000 0.450 85 V N 3.764 123.679 119.914 0.002 0.000 2.529 85 V HA -0.004 4.116 4.120 0.000 0.000 0.292 85 V C 0.149 176.245 176.094 0.002 0.000 1.028 85 V CA -0.061 62.240 62.300 0.002 0.000 1.074 85 V CB 0.701 32.524 31.823 0.001 0.000 0.958 85 V HN 0.365 nan 8.190 nan 0.000 0.481 86 L N 10.170 131.394 121.223 0.002 0.000 2.295 86 L HA 0.617 4.957 4.340 0.000 0.000 0.281 86 L C -2.453 174.419 176.870 0.002 0.000 1.018 86 L CA -2.712 52.129 54.840 0.002 0.000 0.841 86 L CB 1.204 43.264 42.059 0.002 0.000 1.218 86 L HN 0.375 nan 8.230 nan 0.000 0.424 87 P HA 0.379 nan 4.420 nan 0.000 0.268 87 P C -0.998 176.303 177.300 0.002 0.000 1.205 87 P CA -0.160 62.941 63.100 0.002 0.000 0.771 87 P CB 0.794 32.495 31.700 0.002 0.000 0.858 88 R N 1.596 122.097 120.500 0.001 0.000 2.836 88 R HA 0.745 5.085 4.340 0.000 0.000 0.269 88 R C -0.793 175.507 176.300 0.001 0.000 1.010 88 R CA -0.960 55.141 56.100 0.001 0.000 0.930 88 R CB 1.209 31.510 30.300 0.001 0.000 1.218 88 R HN 0.501 nan 8.270 nan 0.000 0.473 89 A N 1.506 124.326 122.820 0.001 0.000 2.492 89 A HA 0.183 4.503 4.320 0.000 0.000 0.236 89 A C -0.156 177.429 177.584 0.001 0.000 1.078 89 A CA 0.455 52.492 52.037 0.001 0.000 0.773 89 A CB -0.015 18.986 19.000 0.001 0.000 1.023 89 A HN 0.851 nan 8.150 nan 0.000 0.504 90 R N -0.248 120.253 120.500 0.001 0.000 3.722 90 R HA -0.232 4.108 4.340 0.000 0.000 0.284 90 R C 0.956 177.256 176.300 0.001 0.000 1.165 90 R CA 1.093 57.194 56.100 0.001 0.000 0.779 90 R CB -2.418 27.882 30.300 0.001 0.000 1.179 90 R HN 2.437 nan 8.270 nan 0.000 0.491 91 G N 0.208 109.009 108.800 0.001 0.000 2.314 91 G HA2 -0.366 3.594 3.960 0.000 0.000 0.292 91 G HA3 -0.366 3.594 3.960 0.000 0.000 0.292 91 G C 0.691 175.591 174.900 0.001 0.000 1.059 91 G CA 0.721 45.821 45.100 0.001 0.000 0.982 91 G HN 0.530 nan 8.290 nan 0.000 0.505 92 R N 0.547 121.047 120.500 0.001 0.000 2.055 92 R HA 0.485 4.825 4.340 0.000 0.000 0.221 92 R C 1.500 177.801 176.300 0.001 0.000 1.154 92 R CA 1.236 57.336 56.100 0.001 0.000 0.975 92 R CB -0.097 30.203 30.300 0.001 0.000 0.869 92 R HN 1.877 nan 8.270 nan 0.000 0.437 93 A N 2.392 125.212 122.820 0.001 0.000 1.937 93 A HA -0.101 4.219 4.320 0.000 0.000 0.245 93 A C -1.144 176.440 177.584 0.001 0.000 1.310 93 A CA 0.386 52.424 52.037 0.001 0.000 0.668 93 A CB -1.331 17.669 19.000 0.001 0.000 1.247 93 A HN 0.468 nan 8.150 nan 0.000 0.260 94 D N 0.282 120.682 120.400 0.001 0.000 2.478 94 D HA 0.764 5.404 4.640 0.000 0.000 0.263 94 D C 0.777 177.078 176.300 0.001 0.000 1.153 94 D CA 0.562 54.562 54.000 0.001 0.000 1.038 94 D CB 1.270 42.071 40.800 0.001 0.000 1.120 94 D HN 1.234 nan 8.370 nan 0.000 0.564 95 I N -1.352 119.218 120.570 0.001 0.000 2.439 95 I HA 0.486 4.656 4.170 0.000 0.000 0.285 95 I C -0.839 175.279 176.117 0.001 0.000 1.021 95 I CA -0.809 60.492 61.300 0.001 0.000 1.091 95 I CB 1.562 39.562 38.000 0.001 0.000 1.242 95 I HN 0.169 nan 8.210 nan 0.000 0.439 96 I N 6.203 126.774 120.570 0.001 0.000 2.472 96 I HA 0.354 4.524 4.170 0.000 0.000 0.290 96 I C -0.269 175.849 176.117 0.001 0.000 1.016 96 I CA -0.475 60.826 61.300 0.002 0.000 1.348 96 I CB 0.786 38.787 38.000 0.003 0.000 1.417 96 I HN 0.651 nan 8.210 nan 0.000 0.521 97 K N 7.935 128.335 120.400 -0.000 0.000 2.347 97 K HA 0.295 4.615 4.320 0.000 0.000 0.262 97 K C -0.951 175.648 176.600 -0.002 0.000 1.052 97 K CA -0.849 55.437 56.287 -0.002 0.000 0.946 97 K CB 0.866 33.364 32.500 -0.005 0.000 1.220 97 K HN 0.385 nan 8.250 nan 0.000 0.450 98 K N 4.129 124.529 120.400 -0.000 0.000 2.351 98 K HA 0.093 4.413 4.320 0.000 0.000 0.287 98 K C 0.355 176.951 176.600 -0.007 0.000 1.068 98 K CA 0.195 56.482 56.287 -0.001 0.000 0.998 98 K CB 0.458 32.960 32.500 0.004 0.000 0.968 98 K HN 0.398 nan 8.250 nan 0.000 0.464 99 R N 0.506 120.998 120.500 -0.015 0.000 2.541 99 R HA 0.369 4.709 4.340 0.000 0.000 0.254 99 R C 0.234 176.507 176.300 -0.044 0.000 1.130 99 R CA -0.433 55.650 56.100 -0.030 0.000 1.152 99 R CB 0.909 31.188 30.300 -0.035 0.000 1.222 99 R HN 0.391 nan 8.270 nan 0.000 0.579 100 T N -0.241 114.268 114.554 -0.075 0.000 2.993 100 T HA 0.364 4.714 4.350 0.000 0.000 0.312 100 T C -1.161 173.426 174.700 -0.189 0.000 1.115 100 T CA -0.489 61.551 62.100 -0.100 0.000 1.027 100 T CB 1.293 70.138 68.868 -0.039 0.000 1.116 100 T HN 0.515 nan 8.240 nan 0.000 0.464 101 S N 2.276 117.864 115.700 -0.187 0.000 2.681 101 S HA 0.551 5.021 4.470 0.000 0.000 0.299 101 S C -0.972 173.522 174.600 -0.177 0.000 1.113 101 S CA -0.721 57.362 58.200 -0.195 0.000 1.013 101 S CB 0.850 63.975 63.200 -0.125 0.000 1.076 101 S HN 0.769 nan 8.310 nan 0.000 0.534 102 H N 0.663 119.649 119.070 -0.140 0.000 2.791 102 H HA 0.381 4.937 4.556 0.000 0.000 0.272 102 H C -0.613 174.658 175.328 -0.095 0.000 1.188 102 H CA -0.536 55.418 56.048 -0.157 0.000 1.436 102 H CB 0.457 30.114 29.762 -0.174 0.000 1.467 102 H HN 0.383 nan 8.280 nan 0.000 0.500 103 I N 2.603 123.180 120.570 0.013 0.000 2.529 103 I HA 0.138 4.308 4.170 0.000 0.000 0.284 103 I C 0.253 176.301 176.117 -0.115 0.000 1.082 103 I CA 0.264 61.541 61.300 -0.038 0.000 1.406 103 I CB 1.197 39.179 38.000 -0.031 0.000 1.405 103 I HN 0.457 nan 8.210 nan 0.000 0.548 104 T N 5.396 119.804 114.554 -0.243 0.000 2.881 104 T HA 0.492 4.842 4.350 0.000 0.000 0.290 104 T C -0.543 173.893 174.700 -0.440 0.000 1.000 104 T CA -0.418 61.431 62.100 -0.419 0.000 0.978 104 T CB 2.128 70.509 68.868 -0.812 0.000 0.997 104 T HN 0.265 nan 8.240 nan 0.000 0.443 105 V N 5.456 125.192 119.914 -0.296 0.000 2.483 105 V HA 0.557 4.677 4.120 0.000 0.000 0.297 105 V C -0.219 175.754 176.094 -0.201 0.000 1.027 105 V CA -0.962 61.198 62.300 -0.232 0.000 0.855 105 V CB 1.523 33.256 31.823 -0.149 0.000 0.995 105 V HN 0.854 nan 8.190 nan 0.000 0.424 106 I N 3.088 123.538 120.570 -0.200 0.000 2.382 106 I HA 0.626 4.796 4.170 0.000 0.000 0.286 106 I C -1.345 174.655 176.117 -0.195 0.000 1.002 106 I CA -0.700 60.502 61.300 -0.164 0.000 1.135 106 I CB 1.647 39.571 38.000 -0.127 0.000 1.288 106 I HN 0.307 nan 8.210 nan 0.000 0.448 107 L N 5.909 127.025 121.223 -0.179 0.000 2.334 107 L HA 0.816 5.156 4.340 0.000 0.000 0.277 107 L C 0.635 177.376 176.870 -0.215 0.000 1.075 107 L CA 0.189 54.904 54.840 -0.209 0.000 0.804 107 L CB 1.453 43.443 42.059 -0.115 0.000 1.174 107 L HN 0.892 nan 8.230 nan 0.000 0.438 108 G N 1.724 110.333 108.800 -0.319 0.000 2.816 108 G HA2 0.596 4.556 3.960 0.000 0.000 0.288 108 G HA3 0.596 4.556 3.960 0.000 0.000 0.288 108 G C -1.232 173.794 174.900 0.208 0.000 1.334 108 G CA -0.399 44.649 45.100 -0.087 0.000 0.978 108 G HN 0.474 nan 8.290 nan 0.000 0.493 109 E N -0.546 119.816 120.200 0.270 0.000 2.179 109 E HA 0.333 4.683 4.350 0.000 0.000 0.275 109 E C 0.257 176.935 176.600 0.130 0.000 0.945 109 E CA -0.690 55.822 56.400 0.187 0.000 0.792 109 E CB 2.229 31.970 29.700 0.070 0.000 1.125 109 E HN 0.340 nan 8.360 nan 0.000 0.397 110 K N 2.371 122.761 120.400 -0.018 0.000 2.005 110 K HA -0.005 4.315 4.320 0.000 0.000 0.214 110 K C 0.851 177.403 176.600 -0.079 0.000 1.030 110 K CA 1.342 57.517 56.287 -0.187 0.000 0.955 110 K CB 0.023 32.411 32.500 -0.187 0.000 0.767 110 K HN 0.646 nan 8.250 nan 0.000 0.446 111 H N -3.352 115.673 119.070 -0.075 0.000 3.220 111 H HA 0.607 5.163 4.556 0.000 0.000 0.299 111 H C -0.780 174.531 175.328 -0.027 0.000 1.604 111 H CA -0.785 55.230 56.048 -0.056 0.000 1.260 111 H CB 1.346 31.070 29.762 -0.065 0.000 1.846 111 H HN 0.340 nan 8.280 nan 0.000 0.632 112 G N -0.487 108.453 108.800 0.233 0.000 2.225 112 G HA2 0.473 4.433 3.960 0.000 0.000 0.184 112 G HA3 0.473 4.433 3.960 0.000 0.000 0.184 112 G C -1.112 173.848 174.900 0.100 0.000 2.549 112 G CA 0.013 45.197 45.100 0.140 0.000 0.925 112 G HN 0.781 nan 8.290 nan 0.000 0.550 113 K N 0.000 120.461 120.400 0.102 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.315 56.287 0.047 0.000 0.838 113 K CB 0.000 32.516 32.500 0.027 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543