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 1t0k_1_B DATA FIRST_RESID 9 DATA SEQUENCE SINQKLALVI KSGKYTLGYK STVKSLRQGK SKLIIIAANT PVLRKSELEY DATA SEQUENCE YAMLSKTKVY YFQGGNNELG TAVGKLFRVG VVSILEAGDS DILTTLA 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.592 174.600 -0.013 0.000 1.055 9 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 9 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 10 I N 3.239 123.794 120.570 -0.025 0.000 2.315 10 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 10 I C 1.297 177.443 176.117 0.048 0.000 1.125 10 I CA 2.216 63.500 61.300 -0.026 0.000 1.392 10 I CB -0.327 37.626 38.000 -0.079 0.000 1.065 10 I HN 0.424 nan 8.210 nan 0.000 0.424 11 N N 0.877 119.637 118.700 0.100 0.000 2.192 11 N HA -0.308 4.432 4.740 -0.000 0.000 0.188 11 N C 1.678 177.213 175.510 0.043 0.000 1.013 11 N CA 1.606 54.738 53.050 0.136 0.000 0.863 11 N CB -0.436 38.139 38.487 0.146 0.000 0.990 11 N HN 0.516 nan 8.380 nan 0.000 0.430 12 Q N 1.167 120.976 119.800 0.016 0.000 2.083 12 Q HA 0.019 4.359 4.340 -0.000 0.000 0.198 12 Q C 1.580 177.568 176.000 -0.021 0.000 0.969 12 Q CA 1.523 57.322 55.803 -0.007 0.000 0.838 12 Q CB -0.046 28.686 28.738 -0.009 0.000 0.900 12 Q HN 0.233 nan 8.270 nan 0.000 0.436 13 K N -0.303 120.084 120.400 -0.023 0.000 2.063 13 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 13 K C 2.019 178.592 176.600 -0.046 0.000 1.048 13 K CA 1.454 57.718 56.287 -0.039 0.000 0.928 13 K CB -0.216 32.249 32.500 -0.058 0.000 0.713 13 K HN 0.178 nan 8.250 nan 0.000 0.442 14 L N 0.377 121.577 121.223 -0.039 0.000 1.970 14 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 14 L C 2.406 179.209 176.870 -0.111 0.000 1.071 14 L CA 1.824 56.623 54.840 -0.069 0.000 0.751 14 L CB -0.594 41.435 42.059 -0.050 0.000 0.889 14 L HN 0.218 nan 8.230 nan 0.000 0.432 15 A N -0.528 122.235 122.820 -0.095 0.000 1.903 15 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 15 A C 2.236 179.768 177.584 -0.087 0.000 1.191 15 A CA 2.124 54.098 52.037 -0.105 0.000 0.638 15 A CB -1.044 17.916 19.000 -0.067 0.000 0.823 15 A HN 0.399 nan 8.150 nan 0.000 0.451 16 L N 0.337 121.526 121.223 -0.058 0.000 1.989 16 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 16 L C 2.500 179.350 176.870 -0.034 0.000 1.071 16 L CA 2.490 57.307 54.840 -0.038 0.000 0.749 16 L CB -1.291 40.751 42.059 -0.030 0.000 0.890 16 L HN 0.264 nan 8.230 nan 0.000 0.431 17 V N 0.343 120.233 119.914 -0.040 0.000 2.546 17 V HA -0.315 3.805 4.120 -0.000 0.000 0.254 17 V C 2.646 178.745 176.094 0.009 0.000 1.076 17 V CA 1.844 64.137 62.300 -0.012 0.000 1.087 17 V CB -0.467 31.349 31.823 -0.012 0.000 0.674 17 V HN 0.413 nan 8.190 nan 0.000 0.470 18 I N 0.307 120.826 120.570 -0.086 0.000 2.617 18 I HA -0.185 3.985 4.170 -0.000 0.000 0.256 18 I C 2.473 178.608 176.117 0.031 0.000 1.167 18 I CA 1.484 62.716 61.300 -0.114 0.000 1.469 18 I CB -0.227 37.531 38.000 -0.403 0.000 1.098 18 I HN 0.448 nan 8.210 nan 0.000 0.436 19 K N 0.587 120.990 120.400 0.005 0.000 2.166 19 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 19 K C 1.986 178.606 176.600 0.034 0.000 1.052 19 K CA 1.320 57.620 56.287 0.021 0.000 0.969 19 K CB -0.197 32.303 32.500 0.000 0.000 0.761 19 K HN 0.197 nan 8.250 nan 0.000 0.459 20 S N 0.496 116.213 115.700 0.029 0.000 2.370 20 S HA 0.212 4.682 4.470 -0.000 0.000 0.214 20 S C 1.344 175.968 174.600 0.041 0.000 1.033 20 S CA -0.006 58.210 58.200 0.027 0.000 0.941 20 S CB -0.680 62.529 63.200 0.015 0.000 0.886 20 S HN 0.403 nan 8.310 nan 0.000 0.521 21 G N 1.127 109.958 108.800 0.052 0.000 2.511 21 G HA2 0.604 4.564 3.960 -0.000 0.000 0.316 21 G HA3 0.604 4.564 3.960 -0.000 0.000 0.316 21 G C -1.023 173.944 174.900 0.112 0.000 1.210 21 G CA -0.891 44.245 45.100 0.061 0.000 0.969 21 G HN 0.304 nan 8.290 nan 0.000 0.492 22 K N -0.756 119.691 120.400 0.078 0.000 2.098 22 K HA 0.558 4.877 4.320 -0.000 0.000 0.261 22 K C -0.741 175.926 176.600 0.111 0.000 0.987 22 K CA -0.296 56.021 56.287 0.050 0.000 0.916 22 K CB 1.399 33.875 32.500 -0.039 0.000 1.039 22 K HN 0.650 nan 8.250 nan 0.000 0.455 23 Y N -2.713 117.583 120.300 -0.006 0.000 2.896 23 Y HA 0.763 5.313 4.550 -0.000 0.000 0.317 23 Y C -0.740 175.160 175.900 -0.001 0.000 1.444 23 Y CA -1.162 56.934 58.100 -0.006 0.000 1.084 23 Y CB 1.495 39.951 38.460 -0.007 0.000 1.382 23 Y HN 0.563 nan 8.280 nan 0.000 0.471 24 T N 0.509 115.053 114.554 -0.016 0.000 2.830 24 T HA 0.686 5.036 4.350 -0.000 0.000 0.322 24 T C -2.263 172.526 174.700 0.149 0.000 1.501 24 T CA -0.666 61.394 62.100 -0.066 0.000 1.036 24 T CB 1.123 69.935 68.868 -0.094 0.000 1.379 24 T HN 0.849 nan 8.240 nan 0.000 0.493 25 L N 2.246 123.550 121.223 0.136 0.000 2.354 25 L HA 0.879 5.219 4.340 -0.000 0.000 0.264 25 L C 0.657 177.599 176.870 0.120 0.000 1.008 25 L CA -0.369 54.575 54.840 0.173 0.000 0.819 25 L CB 2.000 44.219 42.059 0.266 0.000 1.339 25 L HN 1.293 nan 8.230 nan 0.000 0.420 26 G N 0.036 108.912 108.800 0.127 0.000 2.662 26 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 26 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 26 G C -0.694 174.287 174.900 0.136 0.000 1.271 26 G CA 0.139 45.312 45.100 0.121 0.000 0.816 26 G HN 0.682 nan 8.290 nan 0.000 0.608 27 Y N 1.227 121.549 120.300 0.036 0.000 2.090 27 Y HA -0.032 4.518 4.550 -0.000 0.000 0.274 27 Y C 2.957 178.870 175.900 0.021 0.000 1.110 27 Y CA 2.792 60.916 58.100 0.040 0.000 1.092 27 Y CB -0.463 38.024 38.460 0.045 0.000 0.992 27 Y HN 0.694 nan 8.280 nan 0.000 0.479 28 K N -0.261 120.146 120.400 0.010 0.000 2.044 28 K HA -0.343 3.977 4.320 -0.000 0.000 0.224 28 K C 2.438 178.935 176.600 -0.171 0.000 1.056 28 K CA 2.306 58.522 56.287 -0.118 0.000 0.962 28 K CB -0.932 31.569 32.500 0.002 0.000 0.730 28 K HN 0.357 nan 8.250 nan 0.000 0.453 29 S N -0.261 115.384 115.700 -0.091 0.000 2.387 29 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 29 S C 2.055 176.592 174.600 -0.105 0.000 1.035 29 S CA 2.161 60.310 58.200 -0.084 0.000 1.014 29 S CB -0.338 62.836 63.200 -0.044 0.000 0.836 29 S HN 0.501 nan 8.310 nan 0.000 0.466 30 T N 0.484 114.973 114.554 -0.107 0.000 2.770 30 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 30 T C 1.736 176.335 174.700 -0.168 0.000 1.039 30 T CA 1.404 63.448 62.100 -0.093 0.000 1.142 30 T CB -0.430 68.421 68.868 -0.028 0.000 0.868 30 T HN 0.212 nan 8.240 nan 0.000 0.435 31 V N 2.467 122.193 119.914 -0.312 0.000 2.324 31 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 31 V C 2.774 178.650 176.094 -0.364 0.000 1.060 31 V CA 1.854 63.897 62.300 -0.428 0.000 1.042 31 V CB -0.533 30.885 31.823 -0.675 0.000 0.650 31 V HN 0.484 nan 8.190 nan 0.000 0.450 32 K N 0.924 121.161 120.400 -0.272 0.000 2.032 32 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 32 K C 2.500 179.013 176.600 -0.144 0.000 1.048 32 K CA 1.891 58.062 56.287 -0.192 0.000 0.927 32 K CB -0.917 31.498 32.500 -0.143 0.000 0.712 32 K HN 0.679 nan 8.250 nan 0.000 0.441 33 S N 1.603 117.231 115.700 -0.119 0.000 2.383 33 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 33 S C 2.097 176.654 174.600 -0.072 0.000 1.030 33 S CA 0.810 58.962 58.200 -0.081 0.000 1.002 33 S CB -0.288 62.875 63.200 -0.061 0.000 0.829 33 S HN 0.049 nan 8.310 nan 0.000 0.467 34 L N 1.786 122.957 121.223 -0.087 0.000 2.017 34 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 34 L C 2.967 179.801 176.870 -0.059 0.000 1.073 34 L CA 1.663 56.472 54.840 -0.051 0.000 0.745 34 L CB -1.525 40.523 42.059 -0.019 0.000 0.894 34 L HN 0.408 nan 8.230 nan 0.000 0.432 35 R N -0.350 120.077 120.500 -0.121 0.000 2.103 35 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 35 R C 2.093 178.360 176.300 -0.055 0.000 1.142 35 R CA 1.468 57.513 56.100 -0.093 0.000 0.960 35 R CB -0.178 30.038 30.300 -0.140 0.000 0.858 35 R HN 0.473 nan 8.270 nan 0.000 0.439 36 Q N -1.121 118.643 119.800 -0.061 0.000 2.451 36 Q HA 0.056 4.396 4.340 -0.000 0.000 0.206 36 Q C 0.920 176.901 176.000 -0.031 0.000 0.947 36 Q CA 0.601 56.378 55.803 -0.043 0.000 0.937 36 Q CB 0.595 29.305 28.738 -0.048 0.000 1.025 36 Q HN 0.571 nan 8.270 nan 0.000 0.511 37 G N 0.909 109.692 108.800 -0.028 0.000 2.212 37 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 37 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 37 G C 0.877 175.766 174.900 -0.018 0.000 1.002 37 G CA 0.832 45.922 45.100 -0.018 0.000 0.729 37 G HN 0.219 nan 8.290 nan 0.000 0.517 38 K N 0.267 120.653 120.400 -0.024 0.000 2.167 38 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 38 K C 1.941 178.531 176.600 -0.016 0.000 1.052 38 K CA 0.979 57.253 56.287 -0.022 0.000 0.956 38 K CB -0.111 32.371 32.500 -0.030 0.000 0.735 38 K HN 0.757 nan 8.250 nan 0.000 0.451 39 S N 0.646 116.338 115.700 -0.015 0.000 2.584 39 S HA 0.209 4.678 4.470 -0.000 0.000 0.273 39 S C 0.805 175.405 174.600 0.001 0.000 1.311 39 S CA -0.404 57.794 58.200 -0.004 0.000 1.034 39 S CB 1.948 65.148 63.200 0.001 0.000 0.939 39 S HN -0.032 nan 8.310 nan 0.000 0.513 40 K N 1.081 121.484 120.400 0.005 0.000 2.214 40 K HA 0.423 4.743 4.320 -0.000 0.000 0.210 40 K C 0.228 176.833 176.600 0.008 0.000 1.036 40 K CA 0.170 56.460 56.287 0.004 0.000 0.958 40 K CB -0.038 32.463 32.500 0.003 0.000 0.973 40 K HN 0.646 nan 8.250 nan 0.000 0.466 41 L N 2.691 123.921 121.223 0.012 0.000 2.325 41 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 41 L C -0.641 176.247 176.870 0.031 0.000 1.023 41 L CA -0.753 54.096 54.840 0.016 0.000 0.811 41 L CB 1.303 43.365 42.059 0.006 0.000 1.249 41 L HN 0.302 nan 8.230 nan 0.000 0.431 42 I N 2.263 122.856 120.570 0.037 0.000 2.910 42 I HA 0.563 4.733 4.170 -0.000 0.000 0.310 42 I C -1.235 174.932 176.117 0.083 0.000 1.043 42 I CA -0.906 60.428 61.300 0.057 0.000 1.053 42 I CB 2.564 40.603 38.000 0.065 0.000 1.242 42 I HN 0.390 nan 8.210 nan 0.000 0.452 43 I N 5.405 126.042 120.570 0.112 0.000 2.500 43 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 43 I C -0.697 175.517 176.117 0.162 0.000 1.063 43 I CA -0.362 61.045 61.300 0.178 0.000 1.062 43 I CB 1.657 39.769 38.000 0.186 0.000 1.223 43 I HN 0.628 nan 8.210 nan 0.000 0.435 44 I N 3.081 123.778 120.570 0.211 0.000 2.474 44 I HA 0.874 5.044 4.170 -0.000 0.000 0.294 44 I C 0.416 176.676 176.117 0.238 0.000 1.005 44 I CA -0.316 61.116 61.300 0.221 0.000 1.113 44 I CB 1.807 39.963 38.000 0.259 0.000 1.289 44 I HN 0.556 nan 8.210 nan 0.000 0.436 45 A N 4.513 127.429 122.820 0.161 0.000 2.448 45 A HA 0.627 4.947 4.320 -0.000 0.000 0.239 45 A C 1.463 179.135 177.584 0.148 0.000 1.080 45 A CA 0.257 52.392 52.037 0.162 0.000 0.779 45 A CB -0.024 19.035 19.000 0.099 0.000 1.026 45 A HN 1.282 nan 8.150 nan 0.000 0.499 46 A N 1.753 124.660 122.820 0.146 0.000 1.836 46 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 46 A C 1.262 178.871 177.584 0.042 0.000 1.214 46 A CA 1.988 54.073 52.037 0.080 0.000 0.636 46 A CB -1.050 17.992 19.000 0.070 0.000 0.847 46 A HN 0.891 nan 8.150 nan 0.000 0.451 47 N N 0.025 118.750 118.700 0.041 0.000 3.115 47 N HA 0.177 4.917 4.740 -0.000 0.000 0.305 47 N C -0.266 175.257 175.510 0.021 0.000 1.305 47 N CA 0.219 53.282 53.050 0.021 0.000 1.154 47 N CB -0.197 38.301 38.487 0.019 0.000 1.454 47 N HN 0.433 nan 8.380 nan 0.000 0.551 48 T N 0.478 115.047 114.554 0.026 0.000 2.869 48 T HA 0.238 4.588 4.350 -0.000 0.000 0.295 48 T C -2.082 172.618 174.700 -0.000 0.000 0.987 48 T CA -1.849 60.264 62.100 0.021 0.000 1.109 48 T CB 0.489 69.384 68.868 0.045 0.000 0.932 48 T HN 0.061 nan 8.240 nan 0.000 0.518 49 P HA 0.018 nan 4.420 nan 0.000 0.270 49 P C 0.966 178.250 177.300 -0.026 0.000 1.221 49 P CA -0.415 62.670 63.100 -0.025 0.000 0.788 49 P CB 0.289 31.966 31.700 -0.039 0.000 0.904 50 V N 0.369 120.266 119.914 -0.027 0.000 2.255 50 V HA -0.177 3.943 4.120 -0.000 0.000 0.243 50 V C 2.295 178.375 176.094 -0.023 0.000 1.038 50 V CA 1.299 63.585 62.300 -0.024 0.000 1.008 50 V CB -1.202 30.606 31.823 -0.025 0.000 0.645 50 V HN 0.412 nan 8.190 nan 0.000 0.449 51 L N 0.120 121.323 121.223 -0.033 0.000 2.030 51 L HA -0.264 4.076 4.340 -0.000 0.000 0.222 51 L C 2.622 179.474 176.870 -0.030 0.000 1.082 51 L CA 2.264 57.083 54.840 -0.037 0.000 0.785 51 L CB -1.151 40.877 42.059 -0.051 0.000 0.895 51 L HN 0.311 nan 8.230 nan 0.000 0.439 52 R N -0.197 120.264 120.500 -0.065 0.000 2.070 52 R HA -0.237 4.103 4.340 -0.000 0.000 0.232 52 R C 2.280 178.606 176.300 0.044 0.000 1.138 52 R CA 2.029 58.075 56.100 -0.089 0.000 0.936 52 R CB -0.221 29.962 30.300 -0.194 0.000 0.839 52 R HN 0.462 nan 8.270 nan 0.000 0.429 53 K N -0.434 119.993 120.400 0.046 0.000 2.281 53 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 53 K C 1.921 178.583 176.600 0.105 0.000 1.046 53 K CA 1.961 58.305 56.287 0.095 0.000 0.938 53 K CB -0.172 32.362 32.500 0.057 0.000 0.737 53 K HN -0.010 nan 8.250 nan 0.000 0.458 54 S N 0.597 116.337 115.700 0.067 0.000 2.345 54 S HA -0.082 4.388 4.470 -0.000 0.000 0.219 54 S C 1.714 176.380 174.600 0.110 0.000 1.031 54 S CA 1.028 59.268 58.200 0.067 0.000 0.984 54 S CB -0.223 62.987 63.200 0.017 0.000 0.874 54 S HN 0.498 nan 8.310 nan 0.000 0.451 55 E N 0.484 120.751 120.200 0.113 0.000 2.160 55 E HA -0.131 4.218 4.350 -0.000 0.000 0.195 55 E C 2.030 178.812 176.600 0.304 0.000 0.991 55 E CA 1.056 57.559 56.400 0.172 0.000 0.810 55 E CB -0.179 29.675 29.700 0.257 0.000 0.742 55 E HN 0.467 nan 8.360 nan 0.000 0.466 56 L N 0.391 121.818 121.223 0.340 0.000 2.007 56 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 56 L C 2.499 179.518 176.870 0.249 0.000 1.073 56 L CA 1.088 56.136 54.840 0.347 0.000 0.744 56 L CB -0.300 41.955 42.059 0.327 0.000 0.898 56 L HN 0.055 nan 8.230 nan 0.000 0.435 57 E N -0.700 119.630 120.200 0.216 0.000 2.114 57 E HA -0.322 4.028 4.350 -0.000 0.000 0.199 57 E C 2.015 178.690 176.600 0.126 0.000 1.008 57 E CA 1.871 58.379 56.400 0.181 0.000 0.810 57 E CB -0.179 29.626 29.700 0.176 0.000 0.739 57 E HN 0.379 nan 8.360 nan 0.000 0.456 58 Y N -0.484 119.817 120.300 0.002 0.000 2.114 58 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 58 Y C 1.763 177.586 175.900 -0.129 0.000 1.143 58 Y CA 2.000 60.036 58.100 -0.107 0.000 1.135 58 Y CB -0.485 37.839 38.460 -0.228 0.000 0.980 58 Y HN 0.134 nan 8.280 nan 0.000 0.499 59 Y N -0.512 119.834 120.300 0.077 0.000 2.114 59 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 59 Y C 2.739 178.597 175.900 -0.069 0.000 1.143 59 Y CA 1.171 59.252 58.100 -0.032 0.000 1.135 59 Y CB -1.028 37.452 38.460 0.032 0.000 0.980 59 Y HN 0.206 nan 8.280 nan 0.000 0.499 60 A N 0.266 123.163 122.820 0.129 0.000 1.971 60 A HA -0.353 3.967 4.320 -0.000 0.000 0.222 60 A C 2.312 179.895 177.584 -0.002 0.000 1.182 60 A CA 2.395 54.469 52.037 0.062 0.000 0.649 60 A CB -0.925 18.121 19.000 0.076 0.000 0.818 60 A HN 0.612 nan 8.150 nan 0.000 0.458 61 M N -0.652 118.910 119.600 -0.064 0.000 2.077 61 M HA -0.070 4.410 4.480 -0.000 0.000 0.261 61 M C 1.982 178.188 176.300 -0.155 0.000 1.070 61 M CA 1.665 56.898 55.300 -0.111 0.000 1.125 61 M CB -0.259 32.253 32.600 -0.147 0.000 1.339 61 M HN 0.454 nan 8.290 nan 0.000 0.409 62 L N -0.189 120.874 121.223 -0.267 0.000 2.046 62 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 62 L C 2.576 179.404 176.870 -0.070 0.000 1.077 62 L CA 1.645 56.364 54.840 -0.201 0.000 0.747 62 L CB -1.139 40.780 42.059 -0.234 0.000 0.896 62 L HN 0.460 nan 8.230 nan 0.000 0.432 63 S N -0.880 114.804 115.700 -0.026 0.000 2.515 63 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 63 S C 1.112 175.706 174.600 -0.010 0.000 0.987 63 S CA 0.311 58.511 58.200 -0.001 0.000 0.936 63 S CB -0.189 63.023 63.200 0.020 0.000 0.766 63 S HN 0.376 nan 8.310 nan 0.000 0.528 64 K N 0.767 121.155 120.400 -0.019 0.000 3.167 64 K HA -0.122 4.198 4.320 -0.000 0.000 0.272 64 K C -0.945 175.652 176.600 -0.004 0.000 1.137 64 K CA 0.812 57.091 56.287 -0.014 0.000 0.800 64 K CB -2.076 30.416 32.500 -0.013 0.000 1.253 64 K HN 0.511 nan 8.250 nan 0.000 0.497 65 T N 0.970 115.525 114.554 0.001 0.000 2.902 65 T HA 0.313 4.663 4.350 -0.000 0.000 0.283 65 T C 0.039 174.743 174.700 0.007 0.000 1.009 65 T CA -0.752 61.352 62.100 0.007 0.000 1.051 65 T CB 1.353 70.230 68.868 0.015 0.000 0.999 65 T HN 0.086 nan 8.240 nan 0.000 0.474 66 K N 1.330 121.732 120.400 0.004 0.000 2.168 66 K HA 0.599 4.919 4.320 -0.000 0.000 0.258 66 K C -0.832 175.757 176.600 -0.020 0.000 1.010 66 K CA -0.657 55.628 56.287 -0.003 0.000 0.929 66 K CB 0.878 33.379 32.500 0.002 0.000 0.998 66 K HN 0.240 nan 8.250 nan 0.000 0.479 67 V N 2.199 122.069 119.914 -0.073 0.000 2.638 67 V HA 0.218 4.338 4.120 -0.000 0.000 0.306 67 V C -1.354 174.528 176.094 -0.354 0.000 1.052 67 V CA -1.041 61.139 62.300 -0.199 0.000 0.885 67 V CB 1.145 32.812 31.823 -0.261 0.000 0.999 67 V HN 0.654 nan 8.190 nan 0.000 0.424 68 Y N 4.362 124.424 120.300 -0.397 0.000 2.377 68 Y HA 0.666 5.216 4.550 -0.000 0.000 0.339 68 Y C -1.079 174.620 175.900 -0.336 0.000 1.011 68 Y CA -1.078 56.831 58.100 -0.318 0.000 1.093 68 Y CB 1.583 39.997 38.460 -0.075 0.000 1.201 68 Y HN 0.617 nan 8.280 nan 0.000 0.455 69 Y N 6.576 126.558 120.300 -0.531 0.000 2.342 69 Y HA 0.296 4.846 4.550 -0.000 0.000 0.338 69 Y C -0.653 174.969 175.900 -0.463 0.000 0.965 69 Y CA -0.932 56.978 58.100 -0.318 0.000 1.159 69 Y CB 0.697 39.038 38.460 -0.198 0.000 1.157 69 Y HN 0.570 nan 8.280 nan 0.000 0.486 70 F N 3.130 123.039 119.950 -0.068 0.000 2.456 70 F HA 0.111 4.638 4.527 -0.000 0.000 0.358 70 F C 1.060 176.869 175.800 0.015 0.000 1.095 70 F CA -0.169 57.852 58.000 0.035 0.000 1.216 70 F CB 0.879 39.962 39.000 0.138 0.000 1.125 70 F HN 0.497 nan 8.300 nan 0.000 0.549 71 Q N 3.518 123.178 119.800 -0.232 0.000 2.404 71 Q HA 0.312 4.652 4.340 -0.000 0.000 0.272 71 Q C -0.340 175.653 176.000 -0.011 0.000 0.939 71 Q CA -0.184 55.548 55.803 -0.118 0.000 0.945 71 Q CB -0.214 28.424 28.738 -0.167 0.000 1.195 71 Q HN 0.811 nan 8.270 nan 0.000 0.415 72 G N -1.133 107.783 108.800 0.194 0.000 2.476 72 G HA2 0.339 4.299 3.960 -0.000 0.000 0.309 72 G HA3 0.339 4.299 3.960 -0.000 0.000 0.309 72 G C -0.307 174.759 174.900 0.278 0.000 1.575 72 G CA -0.522 44.718 45.100 0.234 0.000 0.913 72 G HN 0.254 nan 8.290 nan 0.000 0.623 73 G N 1.033 109.925 108.800 0.153 0.000 2.583 73 G HA2 0.237 4.197 3.960 -0.000 0.000 0.230 73 G HA3 0.237 4.197 3.960 -0.000 0.000 0.230 73 G C 1.201 176.154 174.900 0.089 0.000 1.249 73 G CA 0.486 45.651 45.100 0.109 0.000 0.857 73 G HN 1.007 nan 8.290 nan 0.000 0.569 74 N N 1.756 120.490 118.700 0.057 0.000 2.144 74 N HA -0.310 4.430 4.740 -0.000 0.000 0.195 74 N C 1.638 177.156 175.510 0.014 0.000 1.006 74 N CA 2.157 55.221 53.050 0.023 0.000 0.880 74 N CB -0.755 37.760 38.487 0.046 0.000 1.018 74 N HN 0.727 nan 8.380 nan 0.000 0.443 75 N N 1.029 119.750 118.700 0.035 0.000 2.037 75 N HA -0.228 4.512 4.740 -0.000 0.000 0.196 75 N C 1.270 176.789 175.510 0.014 0.000 1.034 75 N CA 1.865 54.933 53.050 0.030 0.000 0.861 75 N CB -0.765 37.745 38.487 0.038 0.000 1.039 75 N HN 0.516 nan 8.380 nan 0.000 0.427 76 E N -0.532 119.692 120.200 0.040 0.000 2.274 76 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 76 E C 1.570 178.161 176.600 -0.016 0.000 0.996 76 E CA 0.078 56.515 56.400 0.062 0.000 0.840 76 E CB 0.011 29.814 29.700 0.171 0.000 0.772 76 E HN 0.184 nan 8.360 nan 0.000 0.491 77 L N 0.373 121.516 121.223 -0.133 0.000 2.005 77 L HA -0.047 4.292 4.340 -0.000 0.000 0.207 77 L C 2.340 179.088 176.870 -0.203 0.000 1.072 77 L CA 2.053 56.698 54.840 -0.326 0.000 0.744 77 L CB -1.470 40.394 42.059 -0.325 0.000 0.895 77 L HN 0.232 nan 8.230 nan 0.000 0.433 78 G N -1.279 107.440 108.800 -0.135 0.000 2.469 78 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 78 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 78 G C 1.511 176.302 174.900 -0.181 0.000 1.150 78 G CA 1.407 46.402 45.100 -0.175 0.000 0.763 78 G HN 0.398 nan 8.290 nan 0.000 0.561 79 T N 1.622 116.106 114.554 -0.117 0.000 2.746 79 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 79 T C 2.721 177.374 174.700 -0.079 0.000 1.039 79 T CA 1.486 63.536 62.100 -0.084 0.000 1.142 79 T CB -0.322 68.525 68.868 -0.034 0.000 0.866 79 T HN 0.384 nan 8.240 nan 0.000 0.444 80 A N 1.184 123.957 122.820 -0.077 0.000 2.119 80 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 80 A C 2.246 179.754 177.584 -0.127 0.000 1.153 80 A CA 1.103 53.102 52.037 -0.062 0.000 0.692 80 A CB -0.481 18.503 19.000 -0.026 0.000 0.799 80 A HN 0.513 nan 8.150 nan 0.000 0.458 81 V N -4.620 115.186 119.914 -0.180 0.000 3.483 81 V HA 0.572 4.692 4.120 -0.000 0.000 0.301 81 V C 1.127 177.082 176.094 -0.230 0.000 1.389 81 V CA 0.405 62.561 62.300 -0.240 0.000 1.101 81 V CB -0.731 30.933 31.823 -0.264 0.000 0.971 81 V HN 1.295 nan 8.190 nan 0.000 0.434 82 G N 0.385 109.079 108.800 -0.177 0.000 2.137 82 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.237 82 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.237 82 G C -0.061 174.728 174.900 -0.184 0.000 1.002 82 G CA 0.396 45.406 45.100 -0.150 0.000 0.702 82 G HN 0.604 nan 8.290 nan 0.000 0.515 83 K N -0.986 119.247 120.400 -0.279 0.000 2.313 83 K HA 0.824 5.144 4.320 -0.000 0.000 0.235 83 K C 1.216 177.572 176.600 -0.407 0.000 1.035 83 K CA -0.529 55.470 56.287 -0.481 0.000 0.868 83 K CB 1.152 33.075 32.500 -0.960 0.000 1.232 83 K HN 0.422 nan 8.250 nan 0.000 0.459 84 L N -1.649 119.299 121.223 -0.459 0.000 2.500 84 L HA 0.464 4.804 4.340 -0.000 0.000 0.219 84 L C 0.382 177.175 176.870 -0.127 0.000 1.057 84 L CA 0.235 54.954 54.840 -0.201 0.000 0.854 84 L CB -0.387 41.630 42.059 -0.070 0.000 1.078 84 L HN 0.401 nan 8.230 nan 0.000 0.480 85 F N 0.165 120.119 119.950 0.007 0.000 2.378 85 F HA 0.594 5.121 4.527 -0.000 0.000 0.319 85 F C 0.655 176.458 175.800 0.005 0.000 1.155 85 F CA -1.582 56.423 58.000 0.008 0.000 1.157 85 F CB 0.022 39.030 39.000 0.013 0.000 1.252 85 F HN -0.187 nan 8.300 nan 0.000 0.550 86 R N 0.723 121.402 120.500 0.299 0.000 2.438 86 R HA 0.526 4.866 4.340 -0.000 0.000 0.287 86 R C -1.215 175.229 176.300 0.241 0.000 1.077 86 R CA -0.707 55.502 56.100 0.181 0.000 1.034 86 R CB 1.525 31.893 30.300 0.113 0.000 0.993 86 R HN 0.665 nan 8.270 nan 0.000 0.459 87 V N 3.036 123.037 119.914 0.144 0.000 2.445 87 V HA 0.283 4.402 4.120 -0.000 0.000 0.283 87 V C 0.737 176.871 176.094 0.067 0.000 1.014 87 V CA -0.196 62.188 62.300 0.140 0.000 0.852 87 V CB 1.375 33.295 31.823 0.161 0.000 1.021 87 V HN 0.995 nan 8.190 nan 0.000 0.435 88 G N 4.362 113.212 108.800 0.084 0.000 2.679 88 G HA2 0.241 4.201 3.960 -0.000 0.000 0.212 88 G HA3 0.241 4.201 3.960 -0.000 0.000 0.212 88 G C 0.357 175.314 174.900 0.094 0.000 1.137 88 G CA 1.075 46.221 45.100 0.077 0.000 0.787 88 G HN 1.056 nan 8.290 nan 0.000 0.534 89 V N -0.595 119.379 119.914 0.102 0.000 3.000 89 V HA 0.605 4.725 4.120 -0.000 0.000 0.300 89 V C -1.692 174.457 176.094 0.092 0.000 1.251 89 V CA -0.727 61.642 62.300 0.114 0.000 0.972 89 V CB 2.451 34.377 31.823 0.170 0.000 1.065 89 V HN -0.090 nan 8.190 nan 0.000 0.431 90 V N 4.683 124.644 119.914 0.079 0.000 2.531 90 V HA 0.574 4.694 4.120 -0.000 0.000 0.301 90 V C 0.004 176.149 176.094 0.086 0.000 1.034 90 V CA -0.349 61.999 62.300 0.081 0.000 0.865 90 V CB 1.897 33.740 31.823 0.032 0.000 0.995 90 V HN 0.913 nan 8.190 nan 0.000 0.424 91 S N 5.541 121.296 115.700 0.092 0.000 2.420 91 S HA 0.548 5.018 4.470 -0.000 0.000 0.313 91 S C -0.291 174.361 174.600 0.085 0.000 1.079 91 S CA -0.557 57.682 58.200 0.066 0.000 1.104 91 S CB 0.069 63.287 63.200 0.029 0.000 0.969 91 S HN 0.476 nan 8.310 nan 0.000 0.471 92 I N 6.665 127.278 120.570 0.072 0.000 2.379 92 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 92 I C 0.753 176.899 176.117 0.049 0.000 1.063 92 I CA 0.082 61.428 61.300 0.078 0.000 1.351 92 I CB 0.734 38.762 38.000 0.046 0.000 1.410 92 I HN 0.611 nan 8.210 nan 0.000 0.505 93 L N 5.962 127.215 121.223 0.049 0.000 2.038 93 L HA 0.079 4.419 4.340 -0.000 0.000 0.205 93 L C 1.109 177.989 176.870 0.018 0.000 1.151 93 L CA 1.012 55.862 54.840 0.017 0.000 0.799 93 L CB -0.349 41.707 42.059 -0.004 0.000 0.926 93 L HN 0.582 nan 8.230 nan 0.000 0.457 94 E N 0.399 120.611 120.200 0.021 0.000 2.195 94 E HA 0.629 4.979 4.350 -0.000 0.000 0.271 94 E C -1.242 175.374 176.600 0.026 0.000 0.923 94 E CA -0.966 55.444 56.400 0.017 0.000 0.790 94 E CB 2.155 31.861 29.700 0.009 0.000 1.155 94 E HN 0.149 nan 8.360 nan 0.000 0.402 95 A N 2.214 125.043 122.820 0.016 0.000 2.303 95 A HA 0.614 4.934 4.320 -0.000 0.000 0.320 95 A C 0.596 178.185 177.584 0.008 0.000 1.192 95 A CA -0.064 51.981 52.037 0.013 0.000 0.821 95 A CB 1.296 20.297 19.000 0.001 0.000 1.188 95 A HN 0.767 nan 8.150 nan 0.000 0.492 96 G N 0.713 109.519 108.800 0.010 0.000 2.587 96 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.197 96 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.197 96 G C 0.845 175.745 174.900 -0.000 0.000 1.540 96 G CA 1.047 46.150 45.100 0.006 0.000 0.910 96 G HN 0.639 nan 8.290 nan 0.000 0.437 97 D N -0.231 120.167 120.400 -0.002 0.000 2.348 97 D HA 0.039 4.678 4.640 -0.000 0.000 0.216 97 D C 1.275 177.569 176.300 -0.011 0.000 0.970 97 D CA 0.144 54.141 54.000 -0.006 0.000 0.889 97 D CB -0.195 40.601 40.800 -0.006 0.000 0.912 97 D HN 0.107 nan 8.370 nan 0.000 0.524 98 S N -0.186 115.506 115.700 -0.013 0.000 2.592 98 S HA 0.166 4.635 4.470 -0.000 0.000 0.271 98 S C 0.029 174.617 174.600 -0.021 0.000 1.326 98 S CA -0.461 57.727 58.200 -0.020 0.000 1.024 98 S CB 0.837 64.022 63.200 -0.025 0.000 0.921 98 S HN 0.204 nan 8.310 nan 0.000 0.527 99 D N 2.349 122.731 120.400 -0.029 0.000 2.623 99 D HA 0.095 4.735 4.640 -0.000 0.000 0.252 99 D C 1.223 177.497 176.300 -0.043 0.000 1.294 99 D CA -0.253 53.730 54.000 -0.029 0.000 0.824 99 D CB -0.775 40.010 40.800 -0.024 0.000 1.070 99 D HN 0.576 nan 8.370 nan 0.000 0.487 100 I N -1.577 118.957 120.570 -0.059 0.000 2.614 100 I HA -0.145 4.025 4.170 -0.000 0.000 0.258 100 I C 1.475 177.546 176.117 -0.075 0.000 1.189 100 I CA 0.691 61.934 61.300 -0.094 0.000 1.462 100 I CB -0.425 37.493 38.000 -0.136 0.000 1.092 100 I HN -0.025 nan 8.210 nan 0.000 0.442 101 L N 0.581 121.777 121.223 -0.044 0.000 2.477 101 L HA 0.178 4.518 4.340 -0.000 0.000 0.220 101 L C 2.000 178.859 176.870 -0.019 0.000 1.106 101 L CA 1.311 56.135 54.840 -0.027 0.000 0.851 101 L CB -2.254 39.796 42.059 -0.015 0.000 0.994 101 L HN 0.438 nan 8.230 nan 0.000 0.462 102 T N -4.193 110.348 114.554 -0.021 0.000 3.044 102 T HA 0.105 4.455 4.350 -0.000 0.000 0.260 102 T C 1.357 176.048 174.700 -0.015 0.000 1.019 102 T CA 0.657 62.748 62.100 -0.014 0.000 0.921 102 T CB 0.014 68.875 68.868 -0.012 0.000 1.053 102 T HN 0.420 nan 8.240 nan 0.000 0.533 103 T N 0.480 115.020 114.554 -0.023 0.000 3.125 103 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 103 T C 1.584 176.274 174.700 -0.016 0.000 0.981 103 T CA 0.421 62.509 62.100 -0.020 0.000 1.069 103 T CB -0.397 68.456 68.868 -0.026 0.000 1.091 103 T HN 0.290 nan 8.240 nan 0.000 0.460 104 L N 0.898 122.102 121.223 -0.030 0.000 2.463 104 L HA 0.788 5.128 4.340 -0.000 0.000 0.219 104 L C 0.943 177.827 176.870 0.025 0.000 1.088 104 L CA -0.320 54.514 54.840 -0.010 0.000 0.849 104 L CB -0.877 41.146 42.059 -0.059 0.000 1.012 104 L HN 0.411 nan 8.230 nan 0.000 0.468 105 A N 0.000 122.823 122.820 0.005 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.052 52.037 0.024 0.000 0.836 105 A CB 0.000 19.006 19.000 0.010 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486