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 3o3k_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERIKLLFKEK ALEILMTIYY ESLGGNDVYI QYIASKVNSP HSYVWLIIKK DATA SEQUENCE FEEAKMVECE LEGRTKIIRL TDKGQKIAQQ IKSIIDIMEN 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.628 176.600 0.046 0.000 1.382 4 E CA 0.000 56.425 56.400 0.041 0.000 0.976 4 E CB 0.000 29.718 29.700 0.030 0.000 0.812 5 R N 1.164 121.694 120.500 0.050 0.000 2.193 5 R HA 0.191 4.531 4.340 0.000 0.000 0.213 5 R C 2.119 178.465 176.300 0.077 0.000 1.055 5 R CA 1.001 57.131 56.100 0.051 0.000 0.995 5 R CB 0.012 30.340 30.300 0.046 0.000 0.893 5 R HN 0.105 nan 8.270 nan 0.000 0.459 6 I N 0.484 121.120 120.570 0.111 0.000 2.716 6 I HA -0.120 4.050 4.170 0.000 0.000 0.259 6 I C 1.702 177.946 176.117 0.211 0.000 1.172 6 I CA 0.831 62.252 61.300 0.202 0.000 1.478 6 I CB -0.065 38.052 38.000 0.194 0.000 1.104 6 I HN 0.029 nan 8.210 nan 0.000 0.439 7 K N 0.652 121.130 120.400 0.130 0.000 2.442 7 K HA -0.117 4.204 4.320 0.000 0.000 0.198 7 K C 1.978 178.615 176.600 0.062 0.000 1.042 7 K CA 0.775 57.126 56.287 0.106 0.000 0.958 7 K CB -0.057 32.486 32.500 0.071 0.000 0.766 7 K HN 0.180 nan 8.250 nan 0.000 0.474 8 L N 0.843 122.088 121.223 0.037 0.000 2.027 8 L HA -0.130 4.210 4.340 0.000 0.000 0.206 8 L C 1.717 178.553 176.870 -0.057 0.000 1.074 8 L CA 1.734 56.571 54.840 -0.006 0.000 0.745 8 L CB -0.095 41.958 42.059 -0.010 0.000 0.898 8 L HN 0.098 nan 8.230 nan 0.000 0.433 9 L N -2.726 118.420 121.223 -0.128 0.000 2.470 9 L HA 0.152 4.492 4.340 0.000 0.000 0.219 9 L C -0.054 176.573 176.870 -0.405 0.000 1.071 9 L CA -0.323 54.320 54.840 -0.329 0.000 0.850 9 L CB 0.117 41.840 42.059 -0.561 0.000 1.040 9 L HN -0.005 nan 8.230 nan 0.000 0.475 10 F N -0.105 119.858 119.950 0.022 0.000 2.523 10 F HA 0.357 4.884 4.527 0.000 0.000 0.329 10 F C 0.419 176.244 175.800 0.042 0.000 1.061 10 F CA -1.206 56.813 58.000 0.032 0.000 0.967 10 F CB 0.882 39.902 39.000 0.032 0.000 1.218 10 F HN -0.315 nan 8.300 nan 0.000 0.480 11 K N 2.919 123.494 120.400 0.292 0.000 2.250 11 K HA 0.059 4.379 4.320 0.000 0.000 0.285 11 K C 1.057 177.769 176.600 0.187 0.000 1.097 11 K CA -0.045 56.359 56.287 0.195 0.000 0.913 11 K CB 0.686 33.294 32.500 0.179 0.000 1.179 11 K HN 0.714 nan 8.250 nan 0.000 0.462 12 E N 3.199 123.489 120.200 0.150 0.000 2.070 12 E HA -0.272 4.078 4.350 0.000 0.000 0.197 12 E C 0.716 177.386 176.600 0.117 0.000 1.004 12 E CA 1.606 58.077 56.400 0.118 0.000 0.805 12 E CB -0.036 29.716 29.700 0.087 0.000 0.744 12 E HN 0.251 nan 8.360 nan 0.000 0.451 13 K N 1.109 121.589 120.400 0.133 0.000 2.057 13 K HA 0.015 4.335 4.320 0.000 0.000 0.207 13 K C 2.246 178.997 176.600 0.251 0.000 1.049 13 K CA 1.799 58.202 56.287 0.194 0.000 0.931 13 K CB -0.617 32.003 32.500 0.200 0.000 0.714 13 K HN 0.323 nan 8.250 nan 0.000 0.440 14 A N 0.243 123.208 122.820 0.241 0.000 1.969 14 A HA -0.083 4.237 4.320 0.000 0.000 0.218 14 A C 2.052 179.796 177.584 0.266 0.000 1.169 14 A CA 1.036 53.201 52.037 0.213 0.000 0.635 14 A CB -0.453 18.665 19.000 0.197 0.000 0.810 14 A HN 0.237 nan 8.150 nan 0.000 0.445 15 L N -0.040 121.280 121.223 0.161 0.000 2.072 15 L HA -0.089 4.251 4.340 0.000 0.000 0.205 15 L C 2.174 179.079 176.870 0.058 0.000 1.079 15 L CA 2.154 57.019 54.840 0.042 0.000 0.752 15 L CB -0.571 41.443 42.059 -0.074 0.000 0.906 15 L HN 0.487 nan 8.230 nan 0.000 0.436 16 E N -0.288 119.968 120.200 0.093 0.000 2.070 16 E HA -0.276 4.074 4.350 0.000 0.000 0.197 16 E C 2.203 178.879 176.600 0.127 0.000 1.004 16 E CA 2.055 58.514 56.400 0.099 0.000 0.805 16 E CB -0.264 29.498 29.700 0.104 0.000 0.744 16 E HN 0.572 nan 8.360 nan 0.000 0.451 17 I N 0.523 121.192 120.570 0.165 0.000 2.142 17 I HA -0.288 3.882 4.170 0.000 0.000 0.240 17 I C 2.580 178.829 176.117 0.220 0.000 1.078 17 I CA 0.664 62.082 61.300 0.195 0.000 1.343 17 I CB -0.312 37.805 38.000 0.195 0.000 1.046 17 I HN 0.149 nan 8.210 nan 0.000 0.405 18 L N 0.465 121.827 121.223 0.231 0.000 1.990 18 L HA -0.249 4.091 4.340 0.000 0.000 0.213 18 L C 2.460 179.330 176.870 -0.001 0.000 1.072 18 L CA 2.049 56.899 54.840 0.016 0.000 0.755 18 L CB -0.457 41.483 42.059 -0.199 0.000 0.889 18 L HN 0.157 nan 8.230 nan 0.000 0.432 19 M N -1.467 118.134 119.600 0.001 0.000 2.279 19 M HA -0.126 4.354 4.480 0.000 0.000 0.264 19 M C 2.197 178.616 176.300 0.197 0.000 1.062 19 M CA 1.579 56.895 55.300 0.026 0.000 1.099 19 M CB -1.847 30.780 32.600 0.045 0.000 1.394 19 M HN 0.273 nan 8.290 nan 0.000 0.426 20 T N 1.317 115.990 114.554 0.199 0.000 2.737 20 T HA -0.001 4.349 4.350 0.000 0.000 0.265 20 T C 1.993 176.842 174.700 0.248 0.000 1.038 20 T CA 1.070 63.319 62.100 0.248 0.000 1.144 20 T CB -0.121 68.853 68.868 0.177 0.000 0.866 20 T HN 0.290 nan 8.240 nan 0.000 0.434 21 I N 0.003 120.682 120.570 0.182 0.000 2.163 21 I HA -0.216 3.954 4.170 0.000 0.000 0.243 21 I C 2.218 178.391 176.117 0.093 0.000 1.085 21 I CA 1.688 63.067 61.300 0.131 0.000 1.347 21 I CB -0.461 37.593 38.000 0.090 0.000 1.044 21 I HN 0.286 nan 8.210 nan 0.000 0.408 22 Y N 0.849 121.105 120.300 -0.074 0.000 2.097 22 Y HA -0.358 4.192 4.550 0.000 0.000 0.282 22 Y C 2.518 178.335 175.900 -0.138 0.000 1.152 22 Y CA 1.853 59.848 58.100 -0.175 0.000 1.136 22 Y CB -0.422 37.838 38.460 -0.334 0.000 0.975 22 Y HN 0.028 nan 8.280 nan 0.000 0.498 23 Y N 0.323 120.610 120.300 -0.021 0.000 2.242 23 Y HA -0.142 4.408 4.550 0.001 0.000 0.291 23 Y C 2.501 178.332 175.900 -0.114 0.000 1.137 23 Y CA 1.611 59.636 58.100 -0.126 0.000 1.181 23 Y CB -0.709 37.778 38.460 0.045 0.000 0.989 23 Y HN 0.247 nan 8.280 nan 0.000 0.527 24 E N 0.215 120.487 120.200 0.119 0.000 2.072 24 E HA -0.159 4.191 4.350 0.000 0.000 0.191 24 E C 2.332 178.875 176.600 -0.094 0.000 0.985 24 E CA 1.678 58.083 56.400 0.009 0.000 0.801 24 E CB -0.312 29.413 29.700 0.042 0.000 0.750 24 E HN 0.359 nan 8.360 nan 0.000 0.452 25 S N 0.261 115.897 115.700 -0.107 0.000 2.371 25 S HA -0.155 4.315 4.470 0.000 0.000 0.224 25 S C 1.927 176.431 174.600 -0.160 0.000 1.029 25 S CA 1.068 59.184 58.200 -0.139 0.000 0.978 25 S CB -0.758 62.367 63.200 -0.125 0.000 0.833 25 S HN 0.375 nan 8.310 nan 0.000 0.466 26 L N 0.559 121.645 121.223 -0.228 0.000 2.622 26 L HA 0.483 4.823 4.340 0.000 0.000 0.233 26 L C 1.938 178.734 176.870 -0.123 0.000 1.156 26 L CA 1.063 55.775 54.840 -0.213 0.000 0.866 26 L CB -1.177 40.675 42.059 -0.345 0.000 0.980 26 L HN 0.292 nan 8.230 nan 0.000 0.448 27 G N -0.809 107.931 108.800 -0.099 0.000 2.683 27 G HA2 0.365 4.325 3.960 0.000 0.000 0.213 27 G HA3 0.365 4.325 3.960 0.000 0.000 0.213 27 G C 1.255 176.110 174.900 -0.074 0.000 1.142 27 G CA 0.493 45.552 45.100 -0.069 0.000 0.793 27 G HN 0.795 nan 8.290 nan 0.000 0.534 28 G N -0.386 108.359 108.800 -0.092 0.000 2.316 28 G HA2 -0.230 3.730 3.960 0.000 0.000 0.203 28 G HA3 -0.230 3.730 3.960 0.000 0.000 0.203 28 G C 0.255 175.094 174.900 -0.102 0.000 0.999 28 G CA -0.157 44.893 45.100 -0.084 0.000 0.649 28 G HN 0.368 nan 8.290 nan 0.000 0.489 29 N N 2.069 120.692 118.700 -0.129 0.000 2.479 29 N HA 0.290 5.030 4.740 0.000 0.000 0.257 29 N C -0.546 174.831 175.510 -0.221 0.000 1.232 29 N CA 0.063 53.013 53.050 -0.168 0.000 0.920 29 N CB 0.590 38.941 38.487 -0.227 0.000 1.105 29 N HN 0.238 nan 8.380 nan 0.000 0.444 30 D N 0.494 120.720 120.400 -0.291 0.000 2.389 30 D HA 0.069 4.709 4.640 0.000 0.000 0.247 30 D C -0.222 175.706 176.300 -0.620 0.000 1.128 30 D CA -0.004 53.716 54.000 -0.467 0.000 0.884 30 D CB 1.022 41.433 40.800 -0.648 0.000 1.194 30 D HN 0.052 nan 8.370 nan 0.000 0.441 31 V N 4.493 124.138 119.914 -0.450 0.000 2.353 31 V HA 0.092 4.212 4.120 0.000 0.000 0.264 31 V C -0.358 175.588 176.094 -0.247 0.000 1.049 31 V CA -0.493 61.639 62.300 -0.279 0.000 0.896 31 V CB -0.593 31.170 31.823 -0.100 0.000 1.025 31 V HN 0.313 nan 8.190 nan 0.000 0.475 32 Y N 3.354 123.682 120.300 0.046 0.000 2.334 32 Y HA 0.368 4.918 4.550 0.000 0.000 0.328 32 Y C 1.069 177.036 175.900 0.112 0.000 1.130 32 Y CA -0.829 57.312 58.100 0.067 0.000 1.163 32 Y CB 1.271 39.768 38.460 0.061 0.000 1.207 32 Y HN 0.526 nan 8.280 nan 0.000 0.471 33 I N 1.316 122.022 120.570 0.226 0.000 2.567 33 I HA -0.297 3.874 4.170 0.000 0.000 0.257 33 I C 1.651 177.828 176.117 0.099 0.000 1.184 33 I CA 1.532 62.919 61.300 0.146 0.000 1.451 33 I CB -0.017 38.060 38.000 0.128 0.000 1.089 33 I HN 0.782 nan 8.210 nan 0.000 0.441 34 Q N -0.600 119.264 119.800 0.107 0.000 2.083 34 Q HA -0.250 4.090 4.340 0.000 0.000 0.198 34 Q C 2.065 178.122 176.000 0.094 0.000 0.969 34 Q CA 1.877 57.687 55.803 0.011 0.000 0.838 34 Q CB -0.481 28.271 28.738 0.023 0.000 0.900 34 Q HN 0.669 nan 8.270 nan 0.000 0.436 35 Y N 1.582 121.935 120.300 0.089 0.000 2.181 35 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 35 Y C 1.834 177.786 175.900 0.086 0.000 1.146 35 Y CA 1.250 59.409 58.100 0.099 0.000 1.164 35 Y CB -0.141 38.403 38.460 0.140 0.000 0.982 35 Y HN -0.022 nan 8.280 nan 0.000 0.515 36 I N 0.568 121.192 120.570 0.089 0.000 2.099 36 I HA -0.380 3.790 4.170 0.000 0.000 0.239 36 I C 2.730 178.815 176.117 -0.053 0.000 1.066 36 I CA 1.540 62.836 61.300 -0.007 0.000 1.324 36 I CB -0.968 37.098 38.000 0.110 0.000 1.037 36 I HN 0.354 nan 8.210 nan 0.000 0.401 37 A N -0.303 122.522 122.820 0.009 0.000 2.024 37 A HA -0.253 4.067 4.320 0.000 0.000 0.220 37 A C 2.434 180.059 177.584 0.069 0.000 1.164 37 A CA 2.253 54.339 52.037 0.083 0.000 0.643 37 A CB -0.699 18.367 19.000 0.111 0.000 0.806 37 A HN 0.456 nan 8.150 nan 0.000 0.451 38 S N -1.557 114.132 115.700 -0.018 0.000 2.522 38 S HA -0.008 4.462 4.470 0.000 0.000 0.227 38 S C 1.739 176.262 174.600 -0.129 0.000 0.986 38 S CA 0.968 59.143 58.200 -0.041 0.000 0.929 38 S CB -0.141 63.032 63.200 -0.044 0.000 0.769 38 S HN 0.448 nan 8.310 nan 0.000 0.529 39 K N 1.088 121.356 120.400 -0.220 0.000 2.348 39 K HA 0.231 4.552 4.320 0.000 0.000 0.194 39 K C 0.878 177.438 176.600 -0.067 0.000 1.052 39 K CA 0.445 56.610 56.287 -0.203 0.000 1.004 39 K CB 0.537 32.816 32.500 -0.368 0.000 0.873 39 K HN 0.496 nan 8.250 nan 0.000 0.523 40 V N -0.411 119.490 119.914 -0.021 0.000 3.096 40 V HA 0.444 4.564 4.120 0.000 0.000 0.319 40 V C -0.166 175.954 176.094 0.043 0.000 1.082 40 V CA -0.969 61.351 62.300 0.033 0.000 1.022 40 V CB 1.279 33.148 31.823 0.076 0.000 1.103 40 V HN -0.060 nan 8.190 nan 0.000 0.455 41 N N 1.767 120.495 118.700 0.046 0.000 3.324 41 N HA 0.455 5.195 4.740 0.000 0.000 0.302 41 N C -0.655 174.877 175.510 0.036 0.000 1.360 41 N CA 0.149 53.217 53.050 0.030 0.000 1.190 41 N CB 0.327 38.821 38.487 0.012 0.000 1.462 41 N HN 0.748 nan 8.380 nan 0.000 0.532 42 S N 0.722 116.471 115.700 0.083 0.000 2.540 42 S HA 0.550 5.021 4.470 0.000 0.000 0.275 42 S C -2.568 172.126 174.600 0.156 0.000 1.123 42 S CA -0.929 57.346 58.200 0.126 0.000 0.907 42 S CB 2.395 65.783 63.200 0.313 0.000 1.081 42 S HN 0.189 nan 8.310 nan 0.000 0.476 43 P HA 0.294 nan 4.420 nan 0.000 0.276 43 P C 0.249 177.706 177.300 0.262 0.000 1.252 43 P CA -0.264 62.909 63.100 0.121 0.000 0.802 43 P CB 0.435 32.165 31.700 0.050 0.000 1.035 44 H N 0.341 119.465 119.070 0.091 0.000 2.357 44 H HA -0.161 4.395 4.556 0.000 0.000 0.296 44 H C 2.149 177.558 175.328 0.135 0.000 1.108 44 H CA 2.393 58.503 56.048 0.103 0.000 1.273 44 H CB -1.239 28.559 29.762 0.059 0.000 1.367 44 H HN 0.510 nan 8.280 nan 0.000 0.498 45 S N -0.160 115.678 115.700 0.231 0.000 2.356 45 S HA -0.249 4.221 4.470 0.000 0.000 0.223 45 S C 2.227 176.971 174.600 0.241 0.000 1.032 45 S CA 1.356 59.659 58.200 0.172 0.000 1.005 45 S CB -0.916 62.349 63.200 0.107 0.000 0.867 45 S HN 0.482 nan 8.310 nan 0.000 0.449 46 Y N 2.549 122.920 120.300 0.119 0.000 2.200 46 Y HA -0.018 4.532 4.550 0.000 0.000 0.290 46 Y C 2.415 178.366 175.900 0.085 0.000 1.137 46 Y CA 1.198 59.350 58.100 0.088 0.000 1.163 46 Y CB -0.604 37.889 38.460 0.054 0.000 0.988 46 Y HN 0.140 nan 8.280 nan 0.000 0.518 47 V N 0.006 119.981 119.914 0.101 0.000 2.407 47 V HA -0.318 3.803 4.120 0.000 0.000 0.248 47 V C 2.257 178.318 176.094 -0.055 0.000 1.055 47 V CA 1.948 64.243 62.300 -0.009 0.000 1.049 47 V CB -0.987 30.900 31.823 0.106 0.000 0.662 47 V HN 0.726 nan 8.190 nan 0.000 0.455 48 W N 0.438 121.673 121.300 -0.109 0.000 2.355 48 W HA -0.161 4.499 4.660 0.000 0.000 0.309 48 W C 2.299 178.718 176.519 -0.166 0.000 1.206 48 W CA 1.919 59.203 57.345 -0.101 0.000 1.284 48 W CB -0.434 29.003 29.460 -0.039 0.000 1.145 48 W HN 0.276 nan 8.180 nan 0.000 0.502 49 L N 0.813 122.074 121.223 0.063 0.000 2.012 49 L HA -0.283 4.057 4.340 0.000 0.000 0.210 49 L C 2.439 179.094 176.870 -0.358 0.000 1.073 49 L CA 1.560 56.347 54.840 -0.088 0.000 0.748 49 L CB -0.858 41.158 42.059 -0.071 0.000 0.891 49 L HN -0.165 nan 8.230 nan 0.000 0.431 50 I N 0.115 120.341 120.570 -0.573 0.000 2.226 50 I HA -0.304 3.866 4.170 0.000 0.000 0.245 50 I C 2.595 178.206 176.117 -0.843 0.000 1.100 50 I CA 1.256 62.097 61.300 -0.766 0.000 1.374 50 I CB -1.015 36.463 38.000 -0.870 0.000 1.057 50 I HN 0.290 nan 8.210 nan 0.000 0.413 51 I N 0.783 121.005 120.570 -0.580 0.000 2.226 51 I HA -0.292 3.878 4.170 0.000 0.000 0.245 51 I C 2.503 178.396 176.117 -0.374 0.000 1.100 51 I CA 1.303 62.357 61.300 -0.409 0.000 1.374 51 I CB -1.080 36.715 38.000 -0.342 0.000 1.057 51 I HN 0.312 nan 8.210 nan 0.000 0.413 52 K N 1.280 121.397 120.400 -0.473 0.000 2.057 52 K HA -0.217 4.103 4.320 0.000 0.000 0.207 52 K C 2.126 178.599 176.600 -0.212 0.000 1.049 52 K CA 1.518 57.590 56.287 -0.359 0.000 0.931 52 K CB 0.062 32.356 32.500 -0.345 0.000 0.714 52 K HN 0.144 nan 8.250 nan 0.000 0.440 53 K N -0.376 119.873 120.400 -0.252 0.000 2.057 53 K HA -0.108 4.212 4.320 0.000 0.000 0.207 53 K C 1.961 178.557 176.600 -0.006 0.000 1.049 53 K CA 1.456 57.650 56.287 -0.155 0.000 0.931 53 K CB -0.133 32.236 32.500 -0.219 0.000 0.714 53 K HN 0.047 nan 8.250 nan 0.000 0.440 54 F N 1.467 121.353 119.950 -0.107 0.000 2.102 54 F HA -0.167 4.360 4.527 0.000 0.000 0.298 54 F C 2.374 178.123 175.800 -0.085 0.000 1.105 54 F CA 1.263 59.210 58.000 -0.088 0.000 1.239 54 F CB -0.942 38.003 39.000 -0.093 0.000 0.991 54 F HN 0.214 nan 8.300 nan 0.000 0.474 55 E N 0.560 120.813 120.200 0.089 0.000 2.085 55 E HA -0.230 4.120 4.350 0.000 0.000 0.194 55 E C 1.829 178.429 176.600 0.001 0.000 0.994 55 E CA 1.655 58.061 56.400 0.009 0.000 0.801 55 E CB -0.185 29.479 29.700 -0.059 0.000 0.743 55 E HN 0.510 nan 8.360 nan 0.000 0.453 56 E N -0.243 119.954 120.200 -0.004 0.000 2.268 56 E HA -0.108 4.242 4.350 0.000 0.000 0.195 56 E C 1.567 178.175 176.600 0.013 0.000 0.995 56 E CA 0.684 57.082 56.400 -0.003 0.000 0.836 56 E CB 0.055 29.748 29.700 -0.011 0.000 0.763 56 E HN 0.337 nan 8.360 nan 0.000 0.491 57 A N 0.907 123.749 122.820 0.036 0.000 2.275 57 A HA 0.029 4.349 4.320 0.000 0.000 0.212 57 A C 0.369 177.962 177.584 0.014 0.000 1.201 57 A CA -0.088 51.971 52.037 0.037 0.000 0.843 57 A CB -0.150 18.896 19.000 0.077 0.000 0.873 57 A HN 0.112 nan 8.150 nan 0.000 0.492 58 K N -1.833 118.572 120.400 0.008 0.000 3.069 58 K HA -0.230 4.090 4.320 0.000 0.000 0.267 58 K C 0.512 177.095 176.600 -0.029 0.000 1.082 58 K CA 1.295 57.576 56.287 -0.010 0.000 0.782 58 K CB -1.873 30.619 32.500 -0.013 0.000 1.230 58 K HN 0.615 nan 8.250 nan 0.000 0.488 59 M N -0.228 119.351 119.600 -0.035 0.000 2.516 59 M HA 0.018 4.498 4.480 0.000 0.000 0.259 59 M C 0.733 176.980 176.300 -0.088 0.000 1.146 59 M CA 0.314 55.555 55.300 -0.099 0.000 1.122 59 M CB 0.993 33.468 32.600 -0.208 0.000 1.341 59 M HN 0.202 nan 8.290 nan 0.000 0.478 60 V N -2.681 117.215 119.914 -0.030 0.000 3.040 60 V HA 0.637 4.758 4.120 0.000 0.000 0.312 60 V C -1.321 174.761 176.094 -0.020 0.000 1.115 60 V CA -0.854 61.435 62.300 -0.019 0.000 0.998 60 V CB 2.264 34.106 31.823 0.032 0.000 1.042 60 V HN 0.136 nan 8.190 nan 0.000 0.433 61 E N 0.756 120.938 120.200 -0.030 0.000 2.272 61 E HA 0.678 5.028 4.350 0.000 0.000 0.269 61 E C -1.463 175.112 176.600 -0.041 0.000 0.877 61 E CA -0.519 55.860 56.400 -0.034 0.000 0.755 61 E CB 2.203 31.884 29.700 -0.031 0.000 1.192 61 E HN 1.013 nan 8.360 nan 0.000 0.422 62 C N 2.210 121.481 119.300 -0.048 0.000 2.505 62 C HA 0.732 5.192 4.460 0.000 0.000 0.358 62 C C -0.443 174.531 174.990 -0.027 0.000 1.226 62 C CA -0.448 58.539 59.018 -0.051 0.000 1.900 62 C CB 1.298 28.983 27.740 -0.091 0.000 2.306 62 C HN 0.894 nan 8.230 nan 0.000 0.512 63 E N 0.315 120.509 120.200 -0.009 0.000 2.378 63 E HA 0.444 4.794 4.350 0.000 0.000 0.283 63 E C -2.109 174.515 176.600 0.040 0.000 0.979 63 E CA -0.471 55.936 56.400 0.012 0.000 0.795 63 E CB 1.143 30.846 29.700 0.005 0.000 1.221 63 E HN 0.645 nan 8.360 nan 0.000 0.428 64 L N 3.316 124.570 121.223 0.051 0.000 2.282 64 L HA 0.421 4.761 4.340 0.000 0.000 0.288 64 L C -0.358 176.551 176.870 0.065 0.000 1.033 64 L CA -0.375 54.508 54.840 0.072 0.000 0.807 64 L CB 1.484 43.588 42.059 0.075 0.000 1.209 64 L HN 0.596 nan 8.230 nan 0.000 0.423 65 E N 3.557 123.806 120.200 0.083 0.000 2.149 65 E HA 0.416 4.767 4.350 0.000 0.000 0.255 65 E C 0.522 177.159 176.600 0.063 0.000 0.888 65 E CA 0.270 56.716 56.400 0.076 0.000 0.742 65 E CB 0.989 30.756 29.700 0.112 0.000 1.164 65 E HN 0.802 nan 8.360 nan 0.000 0.422 66 G N 5.350 114.177 108.800 0.045 0.000 2.601 66 G HA2 -0.388 3.572 3.960 0.000 0.000 0.306 66 G HA3 -0.388 3.572 3.960 0.000 0.000 0.306 66 G C 0.696 175.618 174.900 0.037 0.000 1.172 66 G CA 0.461 45.581 45.100 0.032 0.000 0.966 66 G HN 0.623 nan 8.290 nan 0.000 0.542 67 R N 1.007 121.525 120.500 0.030 0.000 2.437 67 R HA 0.313 4.653 4.340 0.000 0.000 0.257 67 R C 0.762 177.091 176.300 0.049 0.000 0.927 67 R CA 0.770 56.891 56.100 0.035 0.000 1.078 67 R CB 0.796 31.106 30.300 0.017 0.000 1.161 67 R HN 0.725 nan 8.270 nan 0.000 0.529 68 T N -0.753 113.834 114.554 0.054 0.000 2.799 68 T HA 0.287 4.638 4.350 0.000 0.000 0.286 68 T C -0.247 174.547 174.700 0.157 0.000 0.973 68 T CA -0.719 61.429 62.100 0.080 0.000 1.035 68 T CB 2.065 70.935 68.868 0.003 0.000 0.932 68 T HN -0.078 nan 8.240 nan 0.000 0.469 69 K N 4.162 124.671 120.400 0.182 0.000 2.248 69 K HA 0.477 4.797 4.320 0.000 0.000 0.281 69 K C -0.666 176.041 176.600 0.178 0.000 1.054 69 K CA -0.756 55.632 56.287 0.167 0.000 0.903 69 K CB 0.448 33.052 32.500 0.174 0.000 1.077 69 K HN 0.682 nan 8.250 nan 0.000 0.474 70 I N 5.991 126.627 120.570 0.109 0.000 2.392 70 I HA 0.318 4.488 4.170 0.000 0.000 0.295 70 I C -0.218 175.881 176.117 -0.029 0.000 0.985 70 I CA -0.852 60.453 61.300 0.009 0.000 1.221 70 I CB 1.426 39.399 38.000 -0.044 0.000 1.366 70 I HN 0.473 nan 8.210 nan 0.000 0.467 71 I N 6.365 126.901 120.570 -0.057 0.000 2.406 71 I HA 0.470 4.640 4.170 0.000 0.000 0.290 71 I C -0.308 175.773 176.117 -0.060 0.000 0.999 71 I CA -0.666 60.608 61.300 -0.044 0.000 1.124 71 I CB 1.565 39.559 38.000 -0.011 0.000 1.289 71 I HN 0.607 nan 8.210 nan 0.000 0.441 72 R N 6.319 126.788 120.500 -0.052 0.000 2.621 72 R HA 0.685 5.025 4.340 0.000 0.000 0.292 72 R C -1.651 174.623 176.300 -0.044 0.000 0.969 72 R CA -0.869 55.197 56.100 -0.056 0.000 0.887 72 R CB 1.655 31.919 30.300 -0.059 0.000 1.180 72 R HN 0.530 nan 8.270 nan 0.000 0.450 73 L N 3.427 124.623 121.223 -0.045 0.000 2.367 73 L HA 0.194 4.534 4.340 0.000 0.000 0.275 73 L C 0.904 177.745 176.870 -0.047 0.000 1.129 73 L CA -0.295 54.515 54.840 -0.050 0.000 0.839 73 L CB 1.324 43.359 42.059 -0.041 0.000 1.133 73 L HN 0.891 nan 8.230 nan 0.000 0.453 74 T N -1.879 112.644 114.554 -0.051 0.000 2.754 74 T HA 0.053 4.403 4.350 0.000 0.000 0.286 74 T C 0.887 175.561 174.700 -0.044 0.000 0.997 74 T CA -0.806 61.269 62.100 -0.043 0.000 0.982 74 T CB 0.944 69.788 68.868 -0.041 0.000 1.027 74 T HN 0.516 nan 8.240 nan 0.000 0.529 75 D N -0.054 120.324 120.400 -0.036 0.000 2.123 75 D HA -0.136 4.504 4.640 0.000 0.000 0.196 75 D C 1.903 178.177 176.300 -0.043 0.000 0.992 75 D CA 1.358 55.338 54.000 -0.033 0.000 0.833 75 D CB -0.131 40.653 40.800 -0.027 0.000 0.954 75 D HN 0.699 nan 8.370 nan 0.000 0.455 76 K N 0.770 121.141 120.400 -0.048 0.000 2.009 76 K HA -0.130 4.191 4.320 0.000 0.000 0.210 76 K C 2.209 178.757 176.600 -0.087 0.000 1.049 76 K CA 1.689 57.941 56.287 -0.059 0.000 0.929 76 K CB -0.385 32.084 32.500 -0.052 0.000 0.714 76 K HN 0.090 nan 8.250 nan 0.000 0.440 77 G N 0.681 109.420 108.800 -0.102 0.000 2.442 77 G HA2 -0.333 3.628 3.960 0.000 0.000 0.219 77 G HA3 -0.333 3.628 3.960 0.000 0.000 0.219 77 G C 1.425 176.240 174.900 -0.141 0.000 1.141 77 G CA 1.066 46.073 45.100 -0.155 0.000 0.763 77 G HN 0.442 nan 8.290 nan 0.000 0.554 78 Q N 0.512 120.264 119.800 -0.080 0.000 2.020 78 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 78 Q C 2.492 178.443 176.000 -0.082 0.000 0.982 78 Q CA 1.845 57.627 55.803 -0.035 0.000 0.838 78 Q CB -0.215 28.523 28.738 0.001 0.000 0.899 78 Q HN 0.459 nan 8.270 nan 0.000 0.423 79 K N -0.100 120.252 120.400 -0.079 0.000 2.032 79 K HA -0.136 4.184 4.320 0.000 0.000 0.209 79 K C 2.098 178.618 176.600 -0.132 0.000 1.048 79 K CA 1.690 57.926 56.287 -0.086 0.000 0.927 79 K CB -0.274 32.190 32.500 -0.061 0.000 0.712 79 K HN 0.270 nan 8.250 nan 0.000 0.441 80 I N 0.932 121.413 120.570 -0.147 0.000 2.163 80 I HA -0.312 3.858 4.170 0.000 0.000 0.243 80 I C 2.495 178.457 176.117 -0.258 0.000 1.085 80 I CA 1.248 62.446 61.300 -0.169 0.000 1.347 80 I CB -0.390 37.509 38.000 -0.167 0.000 1.044 80 I HN 0.189 nan 8.210 nan 0.000 0.408 81 A N 0.187 122.791 122.820 -0.359 0.000 1.902 81 A HA -0.256 4.064 4.320 0.000 0.000 0.217 81 A C 2.249 179.375 177.584 -0.764 0.000 1.181 81 A CA 1.575 53.251 52.037 -0.601 0.000 0.623 81 A CB -0.607 17.950 19.000 -0.739 0.000 0.818 81 A HN 0.506 nan 8.150 nan 0.000 0.443 82 Q N -0.587 118.854 119.800 -0.598 0.000 2.124 82 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 82 Q C 2.228 178.082 176.000 -0.244 0.000 0.977 82 Q CA 1.565 57.121 55.803 -0.411 0.000 0.850 82 Q CB -0.234 28.408 28.738 -0.160 0.000 0.901 82 Q HN 0.769 nan 8.270 nan 0.000 0.429 83 Q N 0.194 119.880 119.800 -0.190 0.000 2.187 83 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 83 Q C 2.099 178.039 176.000 -0.099 0.000 0.957 83 Q CA 0.749 56.488 55.803 -0.106 0.000 0.857 83 Q CB 0.080 28.777 28.738 -0.069 0.000 0.929 83 Q HN 0.446 nan 8.270 nan 0.000 0.453 84 I N 1.148 121.617 120.570 -0.169 0.000 2.394 84 I HA -0.248 3.923 4.170 0.000 0.000 0.251 84 I C 2.546 178.559 176.117 -0.173 0.000 1.136 84 I CA 0.956 62.150 61.300 -0.176 0.000 1.425 84 I CB -0.191 37.608 38.000 -0.334 0.000 1.079 84 I HN 0.175 nan 8.210 nan 0.000 0.425 85 K N 1.288 121.559 120.400 -0.216 0.000 2.026 85 K HA -0.207 4.113 4.320 0.000 0.000 0.208 85 K C 2.313 178.893 176.600 -0.033 0.000 1.048 85 K CA 2.109 58.319 56.287 -0.128 0.000 0.929 85 K CB -0.067 32.330 32.500 -0.172 0.000 0.713 85 K HN 0.341 nan 8.250 nan 0.000 0.439 86 S N 0.629 116.309 115.700 -0.033 0.000 2.399 86 S HA -0.129 4.341 4.470 0.000 0.000 0.231 86 S C 1.999 176.614 174.600 0.024 0.000 1.022 86 S CA 1.163 59.366 58.200 0.005 0.000 0.983 86 S CB -0.540 62.660 63.200 0.001 0.000 0.803 86 S HN 0.348 nan 8.310 nan 0.000 0.480 87 I N 1.195 121.784 120.570 0.033 0.000 2.353 87 I HA -0.067 4.104 4.170 0.000 0.000 0.248 87 I C 2.287 178.460 176.117 0.093 0.000 1.119 87 I CA 1.059 62.410 61.300 0.084 0.000 1.417 87 I CB -0.346 37.756 38.000 0.170 0.000 1.078 87 I HN 0.265 nan 8.210 nan 0.000 0.421 88 I N 0.499 121.104 120.570 0.059 0.000 2.252 88 I HA -0.268 3.902 4.170 0.000 0.000 0.245 88 I C 2.074 178.225 176.117 0.057 0.000 1.102 88 I CA 1.183 62.518 61.300 0.059 0.000 1.385 88 I CB -0.435 37.577 38.000 0.021 0.000 1.064 88 I HN 0.209 nan 8.210 nan 0.000 0.414 89 D N 1.213 121.643 120.400 0.050 0.000 2.087 89 D HA -0.182 4.458 4.640 0.000 0.000 0.192 89 D C 2.218 178.544 176.300 0.043 0.000 0.993 89 D CA 1.569 55.597 54.000 0.047 0.000 0.828 89 D CB -0.344 40.483 40.800 0.045 0.000 0.968 89 D HN 0.284 nan 8.370 nan 0.000 0.448 90 I N 0.213 120.808 120.570 0.043 0.000 2.194 90 I HA -0.300 3.870 4.170 0.000 0.000 0.246 90 I C 2.446 178.588 176.117 0.042 0.000 1.093 90 I CA 0.860 62.183 61.300 0.039 0.000 1.355 90 I CB -0.148 37.875 38.000 0.038 0.000 1.046 90 I HN -0.017 nan 8.210 nan 0.000 0.413 91 M N 0.633 120.267 119.600 0.056 0.000 2.066 91 M HA -0.174 4.306 4.480 0.000 0.000 0.259 91 M C 0.999 177.327 176.300 0.047 0.000 1.074 91 M CA 1.793 57.128 55.300 0.059 0.000 1.114 91 M CB -0.141 32.513 32.600 0.089 0.000 1.306 91 M HN 0.044 nan 8.290 nan 0.000 0.411 92 E N 1.198 121.427 120.200 0.048 0.000 2.467 92 E HA 0.090 4.440 4.350 0.000 0.000 0.321 92 E C -0.571 176.048 176.600 0.031 0.000 1.388 92 E CA -0.257 56.166 56.400 0.038 0.000 1.508 92 E CB -0.908 28.815 29.700 0.039 0.000 1.250 92 E HN 0.335 nan 8.360 nan 0.000 0.500 93 N N 0.000 118.717 118.700 0.028 0.000 1.763 93 N HA 0.000 4.740 4.740 0.000 0.000 0.220 93 N CA 0.000 53.064 53.050 0.024 0.000 0.885 93 N CB 0.000 38.502 38.487 0.025 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667