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 1sd4_1_B DATA FIRST_RESID 5 DATA SEQUENCE QVEISXAEWD VXNIIWDKKS VSANEIVVEI QKYKEVSDKT IRTLITRLYK DATA SEQUENCE KEIIKRYKSE NIYFYSSNIK EDDIKXKTAK TFLNKLYGGD XKSLVLNFAK DATA SEQUENCE NEELNNKEIE ELRDILNDIS KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.023 176.000 0.038 0.000 1.003 5 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 5 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 6 V N 2.997 122.937 119.914 0.044 0.000 2.521 6 V HA 0.181 4.300 4.120 -0.002 0.000 0.286 6 V C 0.121 176.262 176.094 0.077 0.000 1.034 6 V CA 0.603 62.933 62.300 0.050 0.000 1.045 6 V CB 0.580 32.433 31.823 0.051 0.000 0.974 6 V HN 0.754 nan 8.190 nan 0.000 0.480 7 E N 5.532 125.780 120.200 0.080 0.000 2.356 7 E HA 0.700 5.049 4.350 -0.002 0.000 0.275 7 E C -1.564 175.111 176.600 0.123 0.000 0.904 7 E CA -0.968 55.502 56.400 0.117 0.000 0.757 7 E CB 2.505 32.265 29.700 0.100 0.000 1.232 7 E HN 0.467 nan 8.360 nan 0.000 0.442 8 I N 2.386 123.080 120.570 0.206 0.000 2.418 8 I HA 0.214 4.383 4.170 -0.002 0.000 0.287 8 I C 0.348 176.636 176.117 0.284 0.000 1.008 8 I CA -0.741 60.693 61.300 0.222 0.000 1.104 8 I CB 2.020 40.171 38.000 0.251 0.000 1.264 8 I HN 0.737 nan 8.210 nan 0.000 0.438 12 E N -0.342 119.905 120.200 0.077 0.000 2.150 12 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 12 E C 1.585 178.185 176.600 0.000 0.000 0.985 12 E CA 1.078 57.485 56.400 0.011 0.000 0.814 12 E CB -0.087 29.614 29.700 0.002 0.000 0.752 12 E HN 0.750 nan 8.360 nan 0.000 0.466 13 W N 2.213 123.492 121.300 -0.036 0.000 2.374 13 W HA -0.180 4.479 4.660 -0.001 0.000 0.288 13 W C 1.024 177.534 176.519 -0.015 0.000 1.218 13 W CA 1.340 58.672 57.345 -0.020 0.000 1.245 13 W CB -0.011 29.482 29.460 0.054 0.000 1.126 13 W HN 0.118 nan 8.180 nan 0.000 0.545 14 D N 0.320 120.856 120.400 0.228 0.000 2.123 14 D HA -0.133 4.506 4.640 -0.002 0.000 0.196 14 D C 1.380 177.707 176.300 0.045 0.000 0.992 14 D CA 0.939 55.052 54.000 0.188 0.000 0.833 14 D CB -0.670 40.240 40.800 0.183 0.000 0.954 14 D HN -0.127 nan 8.370 nan 0.000 0.455 18 I N 1.419 121.988 120.570 -0.001 0.000 2.406 18 I HA 0.043 4.213 4.170 -0.002 0.000 0.249 18 I C 1.930 178.044 176.117 -0.006 0.000 1.122 18 I CA 0.870 62.182 61.300 0.021 0.000 1.431 18 I CB 0.010 38.018 38.000 0.012 0.000 1.087 18 I HN 0.037 nan 8.210 nan 0.000 0.424 19 I N -0.392 120.105 120.570 -0.120 0.000 2.315 19 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 19 I C 2.219 178.341 176.117 0.008 0.000 1.117 19 I CA 1.102 62.338 61.300 -0.107 0.000 1.404 19 I CB -0.320 37.532 38.000 -0.247 0.000 1.071 19 I HN 0.368 nan 8.210 nan 0.000 0.419 20 W N 1.275 122.558 121.300 -0.027 0.000 2.363 20 W HA -0.203 4.455 4.660 -0.002 0.000 0.296 20 W C 2.372 178.896 176.519 0.008 0.000 1.212 20 W CA 1.495 58.828 57.345 -0.020 0.000 1.260 20 W CB -1.060 28.372 29.460 -0.047 0.000 1.131 20 W HN 0.289 nan 8.180 nan 0.000 0.530 21 D N -0.043 120.492 120.400 0.226 0.000 2.091 21 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 21 D C 1.902 178.272 176.300 0.116 0.000 0.980 21 D CA 1.616 55.705 54.000 0.148 0.000 0.831 21 D CB 0.007 40.878 40.800 0.119 0.000 0.987 21 D HN -0.232 nan 8.370 nan 0.000 0.460 22 K N 0.004 120.467 120.400 0.105 0.000 2.365 22 K HA 0.032 4.351 4.320 -0.002 0.000 0.197 22 K C 1.053 177.716 176.600 0.105 0.000 1.042 22 K CA 0.367 56.710 56.287 0.094 0.000 0.987 22 K CB 0.284 32.836 32.500 0.086 0.000 0.779 22 K HN 0.139 nan 8.250 nan 0.000 0.484 23 K N -0.696 119.775 120.400 0.118 0.000 3.658 23 K HA -0.169 4.150 4.320 -0.002 0.000 0.372 23 K C 0.426 177.105 176.600 0.130 0.000 0.598 23 K CA 1.575 57.938 56.287 0.127 0.000 1.635 23 K CB -1.575 30.992 32.500 0.112 0.000 1.178 23 K HN 0.232 nan 8.250 nan 0.000 0.470 24 S N 0.080 115.863 115.700 0.138 0.000 2.720 24 S HA 0.601 5.070 4.470 -0.002 0.000 0.278 24 S C -1.628 173.087 174.600 0.192 0.000 1.172 24 S CA -0.092 58.211 58.200 0.173 0.000 1.019 24 S CB 1.738 65.059 63.200 0.202 0.000 1.049 24 S HN 0.298 nan 8.310 nan 0.000 0.483 25 V N 4.878 124.905 119.914 0.188 0.000 2.969 25 V HA 0.747 4.866 4.120 -0.002 0.000 0.304 25 V C -0.171 175.964 176.094 0.068 0.000 1.192 25 V CA -0.384 62.009 62.300 0.156 0.000 0.962 25 V CB 2.329 34.207 31.823 0.093 0.000 1.045 25 V HN 1.073 nan 8.190 nan 0.000 0.428 26 S N 5.007 120.660 115.700 -0.079 0.000 2.585 26 S HA 0.543 5.012 4.470 -0.002 0.000 0.273 26 S C 1.426 175.948 174.600 -0.130 0.000 1.339 26 S CA 0.262 58.243 58.200 -0.365 0.000 1.028 26 S CB 1.571 64.444 63.200 -0.546 0.000 0.906 26 S HN 1.867 nan 8.310 nan 0.000 0.528 27 A N 2.537 125.305 122.820 -0.087 0.000 1.917 27 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 27 A C 2.043 179.569 177.584 -0.097 0.000 1.182 27 A CA 2.040 54.038 52.037 -0.066 0.000 0.633 27 A CB -1.543 17.450 19.000 -0.012 0.000 0.819 27 A HN 0.981 nan 8.150 nan 0.000 0.448 28 N N -0.969 117.661 118.700 -0.116 0.000 2.120 28 N HA -0.190 4.549 4.740 -0.002 0.000 0.188 28 N C 1.842 177.311 175.510 -0.069 0.000 1.024 28 N CA 1.311 54.307 53.050 -0.090 0.000 0.852 28 N CB -0.131 38.300 38.487 -0.093 0.000 1.003 28 N HN 0.624 nan 8.380 nan 0.000 0.424 29 E N 1.436 121.596 120.200 -0.067 0.000 2.152 29 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 29 E C 1.721 178.303 176.600 -0.030 0.000 0.983 29 E CA 0.715 57.096 56.400 -0.031 0.000 0.818 29 E CB -0.083 29.613 29.700 -0.006 0.000 0.758 29 E HN 0.333 nan 8.360 nan 0.000 0.467 30 I N -0.441 120.099 120.570 -0.051 0.000 2.179 30 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 30 I C 2.183 178.257 176.117 -0.071 0.000 1.088 30 I CA 0.782 62.044 61.300 -0.063 0.000 1.357 30 I CB -0.262 37.673 38.000 -0.108 0.000 1.051 30 I HN 0.037 nan 8.210 nan 0.000 0.409 31 V N 0.373 120.239 119.914 -0.080 0.000 2.255 31 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 31 V C 2.468 178.518 176.094 -0.074 0.000 1.051 31 V CA 1.793 64.043 62.300 -0.084 0.000 1.018 31 V CB -0.505 31.272 31.823 -0.077 0.000 0.641 31 V HN 0.240 nan 8.190 nan 0.000 0.445 32 V N -0.170 119.714 119.914 -0.050 0.000 2.282 32 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 32 V C 2.630 178.710 176.094 -0.023 0.000 1.057 32 V CA 2.098 64.379 62.300 -0.032 0.000 1.032 32 V CB -0.629 31.185 31.823 -0.014 0.000 0.645 32 V HN 0.573 nan 8.190 nan 0.000 0.447 33 E N -0.302 119.894 120.200 -0.006 0.000 2.072 33 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 33 E C 2.147 178.750 176.600 0.005 0.000 0.985 33 E CA 1.248 57.676 56.400 0.047 0.000 0.801 33 E CB -0.288 29.460 29.700 0.081 0.000 0.750 33 E HN 0.578 nan 8.360 nan 0.000 0.452 34 I N 1.240 121.733 120.570 -0.130 0.000 2.315 34 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 34 I C 2.297 178.068 176.117 -0.576 0.000 1.117 34 I CA 1.032 62.068 61.300 -0.440 0.000 1.404 34 I CB -0.170 37.665 38.000 -0.275 0.000 1.071 34 I HN 0.052 nan 8.210 nan 0.000 0.419 35 Q N 0.452 120.085 119.800 -0.279 0.000 2.436 35 Q HA -0.141 4.198 4.340 -0.002 0.000 0.209 35 Q C 1.888 177.798 176.000 -0.149 0.000 0.965 35 Q CA 0.639 56.319 55.803 -0.204 0.000 0.910 35 Q CB 0.008 28.676 28.738 -0.116 0.000 0.980 35 Q HN 0.469 nan 8.270 nan 0.000 0.491 36 K N 0.162 120.496 120.400 -0.112 0.000 2.209 36 K HA -0.164 4.155 4.320 -0.002 0.000 0.204 36 K C 1.062 177.715 176.600 0.088 0.000 1.048 36 K CA 1.427 57.734 56.287 0.032 0.000 0.940 36 K CB 0.136 32.722 32.500 0.144 0.000 0.729 36 K HN 0.413 nan 8.250 nan 0.000 0.451 37 Y N -2.096 118.209 120.300 0.009 0.000 2.610 37 Y HA 0.460 5.009 4.550 -0.002 0.000 0.254 37 Y C -0.231 175.676 175.900 0.011 0.000 1.110 37 Y CA -0.993 57.114 58.100 0.012 0.000 1.238 37 Y CB 0.333 38.804 38.460 0.017 0.000 1.322 37 Y HN -0.313 nan 8.280 nan 0.000 0.547 38 K N 1.124 121.344 120.400 -0.299 0.000 2.426 38 K HA 0.341 4.660 4.320 -0.002 0.000 0.251 38 K C -0.410 176.113 176.600 -0.129 0.000 0.941 38 K CA -0.571 55.612 56.287 -0.172 0.000 0.808 38 K CB 1.677 34.024 32.500 -0.256 0.000 1.265 38 K HN 0.184 nan 8.250 nan 0.000 0.432 39 E N 1.710 121.869 120.200 -0.067 0.000 2.370 39 E HA 0.050 4.399 4.350 -0.002 0.000 0.194 39 E C 0.061 176.630 176.600 -0.052 0.000 1.057 39 E CA -0.226 56.144 56.400 -0.051 0.000 1.011 39 E CB 0.296 29.981 29.700 -0.025 0.000 1.132 39 E HN 0.317 nan 8.360 nan 0.000 0.450 40 V N -0.846 119.025 119.914 -0.071 0.000 2.785 40 V HA 0.324 4.443 4.120 -0.002 0.000 0.300 40 V C 0.609 176.665 176.094 -0.064 0.000 1.062 40 V CA -1.083 61.180 62.300 -0.062 0.000 1.029 40 V CB 1.509 33.291 31.823 -0.068 0.000 1.024 40 V HN 0.151 nan 8.190 nan 0.000 0.477 41 S N 1.548 117.217 115.700 -0.052 0.000 2.614 41 S HA 0.153 4.622 4.470 -0.002 0.000 0.265 41 S C 0.880 175.446 174.600 -0.057 0.000 1.303 41 S CA 0.136 58.307 58.200 -0.049 0.000 1.000 41 S CB 1.055 64.233 63.200 -0.038 0.000 0.935 41 S HN 0.966 nan 8.310 nan 0.000 0.551 42 D N 0.677 121.045 120.400 -0.054 0.000 2.218 42 D HA -0.223 4.416 4.640 -0.002 0.000 0.204 42 D C 1.489 177.755 176.300 -0.056 0.000 0.976 42 D CA 1.135 55.099 54.000 -0.059 0.000 0.853 42 D CB -0.267 40.502 40.800 -0.052 0.000 0.939 42 D HN 0.695 nan 8.370 nan 0.000 0.481 43 K N 0.639 121.011 120.400 -0.046 0.000 2.057 43 K HA -0.107 4.212 4.320 -0.002 0.000 0.206 43 K C 1.978 178.551 176.600 -0.046 0.000 1.050 43 K CA 1.479 57.741 56.287 -0.041 0.000 0.935 43 K CB -0.086 32.395 32.500 -0.031 0.000 0.715 43 K HN 0.014 nan 8.250 nan 0.000 0.439 44 T N 1.664 116.191 114.554 -0.046 0.000 2.746 44 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 44 T C 1.850 176.513 174.700 -0.061 0.000 1.039 44 T CA 1.539 63.611 62.100 -0.047 0.000 1.142 44 T CB -0.133 68.709 68.868 -0.042 0.000 0.866 44 T HN 0.201 nan 8.240 nan 0.000 0.444 45 I N 0.588 121.113 120.570 -0.075 0.000 2.252 45 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 45 I C 2.754 178.803 176.117 -0.113 0.000 1.102 45 I CA 1.226 62.468 61.300 -0.096 0.000 1.385 45 I CB -0.347 37.590 38.000 -0.105 0.000 1.064 45 I HN 0.111 nan 8.210 nan 0.000 0.414 46 R N 0.194 120.634 120.500 -0.099 0.000 2.105 46 R HA -0.149 4.190 4.340 -0.002 0.000 0.239 46 R C 2.315 178.555 176.300 -0.101 0.000 1.135 46 R CA 1.968 58.004 56.100 -0.107 0.000 0.967 46 R CB -0.798 29.459 30.300 -0.071 0.000 0.861 46 R HN 0.355 nan 8.270 nan 0.000 0.442 47 T N 1.755 116.265 114.554 -0.073 0.000 2.720 47 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 47 T C 1.907 176.565 174.700 -0.069 0.000 1.037 47 T CA 1.159 63.224 62.100 -0.057 0.000 1.144 47 T CB -0.163 68.681 68.868 -0.040 0.000 0.864 47 T HN 0.142 nan 8.240 nan 0.000 0.444 48 L N 0.136 121.309 121.223 -0.083 0.000 2.046 48 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 48 L C 2.463 179.250 176.870 -0.138 0.000 1.077 48 L CA 1.240 56.025 54.840 -0.092 0.000 0.747 48 L CB -0.590 41.413 42.059 -0.092 0.000 0.896 48 L HN 0.264 nan 8.230 nan 0.000 0.432 49 I N -0.607 119.842 120.570 -0.200 0.000 2.226 49 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 49 I C 2.521 178.501 176.117 -0.228 0.000 1.100 49 I CA 1.524 62.626 61.300 -0.329 0.000 1.374 49 I CB -0.500 37.197 38.000 -0.505 0.000 1.057 49 I HN 0.252 nan 8.210 nan 0.000 0.413 50 T N 0.442 114.914 114.554 -0.136 0.000 2.746 50 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 50 T C 2.021 176.739 174.700 0.030 0.000 1.039 50 T CA 1.232 63.320 62.100 -0.021 0.000 1.142 50 T CB -0.228 68.628 68.868 -0.020 0.000 0.866 50 T HN 0.296 nan 8.240 nan 0.000 0.444 51 R N 0.476 120.965 120.500 -0.019 0.000 2.073 51 R HA 0.012 4.351 4.340 -0.002 0.000 0.234 51 R C 2.513 178.799 176.300 -0.023 0.000 1.134 51 R CA 1.167 57.258 56.100 -0.016 0.000 0.952 51 R CB -0.668 29.616 30.300 -0.026 0.000 0.850 51 R HN 0.353 nan 8.270 nan 0.000 0.433 52 L N -0.567 120.626 121.223 -0.050 0.000 2.042 52 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 52 L C 2.459 179.317 176.870 -0.020 0.000 1.076 52 L CA 1.306 56.105 54.840 -0.067 0.000 0.749 52 L CB -0.537 41.440 42.059 -0.137 0.000 0.893 52 L HN 0.199 nan 8.230 nan 0.000 0.432 53 Y N 0.935 121.178 120.300 -0.096 0.000 2.145 53 Y HA -0.257 4.292 4.550 -0.002 0.000 0.286 53 Y C 2.564 178.446 175.900 -0.030 0.000 1.145 53 Y CA 1.541 59.620 58.100 -0.035 0.000 1.148 53 Y CB -0.134 38.327 38.460 0.001 0.000 0.981 53 Y HN -0.021 nan 8.280 nan 0.000 0.507 54 K N 0.177 120.519 120.400 -0.096 0.000 2.032 54 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 54 K C 1.857 178.366 176.600 -0.153 0.000 1.048 54 K CA 2.058 58.259 56.287 -0.144 0.000 0.927 54 K CB -0.214 32.267 32.500 -0.033 0.000 0.712 54 K HN 0.222 nan 8.250 nan 0.000 0.441 55 K N 0.836 121.177 120.400 -0.098 0.000 2.555 55 K HA -0.085 4.234 4.320 -0.002 0.000 0.193 55 K C 0.008 176.552 176.600 -0.093 0.000 1.032 55 K CA 0.379 56.621 56.287 -0.074 0.000 1.004 55 K CB 0.050 32.525 32.500 -0.041 0.000 0.804 55 K HN 0.148 nan 8.250 nan 0.000 0.496 56 E N -0.378 119.727 120.200 -0.159 0.000 2.586 56 E HA -0.245 4.104 4.350 -0.002 0.000 0.259 56 E C 0.319 176.875 176.600 -0.073 0.000 1.107 56 E CA 0.185 56.490 56.400 -0.158 0.000 0.754 56 E CB -1.225 28.390 29.700 -0.142 0.000 1.335 56 E HN 0.398 nan 8.360 nan 0.000 0.411 57 I N 0.212 120.746 120.570 -0.059 0.000 2.761 57 I HA 0.001 4.170 4.170 -0.002 0.000 0.261 57 I C 1.395 177.494 176.117 -0.030 0.000 1.198 57 I CA 0.770 62.046 61.300 -0.041 0.000 1.482 57 I CB -0.067 37.889 38.000 -0.074 0.000 1.100 57 I HN 0.242 nan 8.210 nan 0.000 0.445 58 I N -1.408 119.161 120.570 -0.002 0.000 3.042 58 I HA 0.513 4.682 4.170 -0.002 0.000 0.310 58 I C -0.885 175.341 176.117 0.181 0.000 1.117 58 I CA -0.899 60.450 61.300 0.082 0.000 1.003 58 I CB 2.175 40.226 38.000 0.085 0.000 1.228 58 I HN -0.132 nan 8.210 nan 0.000 0.443 59 K N 2.219 122.757 120.400 0.230 0.000 2.433 59 K HA 0.793 5.112 4.320 -0.002 0.000 0.252 59 K C -1.294 175.426 176.600 0.200 0.000 1.015 59 K CA -1.016 55.429 56.287 0.263 0.000 0.860 59 K CB 2.646 35.237 32.500 0.152 0.000 1.359 59 K HN 0.962 nan 8.250 nan 0.000 0.452 60 R N -0.455 120.110 120.500 0.109 0.000 2.739 60 R HA 0.443 4.782 4.340 -0.002 0.000 0.271 60 R C -1.603 174.714 176.300 0.029 0.000 1.010 60 R CA -0.889 55.094 56.100 -0.195 0.000 0.897 60 R CB 1.123 30.960 30.300 -0.773 0.000 1.236 60 R HN 0.794 nan 8.270 nan 0.000 0.466 61 Y N -0.797 119.506 120.300 0.005 0.000 2.634 61 Y HA 0.688 5.238 4.550 -0.000 0.000 0.340 61 Y C -1.461 174.554 175.900 0.192 0.000 1.058 61 Y CA -1.361 56.791 58.100 0.086 0.000 1.081 61 Y CB 1.758 40.240 38.460 0.036 0.000 1.295 61 Y HN 0.824 nan 8.280 nan 0.000 0.487 62 K N 1.356 122.005 120.400 0.414 0.000 2.324 62 K HA 0.701 5.021 4.320 -0.002 0.000 0.253 62 K C -1.475 175.275 176.600 0.250 0.000 0.932 62 K CA -0.657 55.726 56.287 0.159 0.000 0.799 62 K CB 1.762 34.185 32.500 -0.128 0.000 1.154 62 K HN 0.919 nan 8.250 nan 0.000 0.425 63 S N 3.196 119.041 115.700 0.243 0.000 2.548 63 S HA 0.230 4.699 4.470 -0.002 0.000 0.276 63 S C -1.130 173.560 174.600 0.150 0.000 1.129 63 S CA -0.547 57.773 58.200 0.200 0.000 0.931 63 S CB 1.093 64.408 63.200 0.192 0.000 1.068 63 S HN 0.766 nan 8.310 nan 0.000 0.480 64 E N 2.993 123.230 120.200 0.060 0.000 2.199 64 E HA -0.222 4.127 4.350 -0.002 0.000 0.208 64 E C 0.015 176.604 176.600 -0.018 0.000 1.310 64 E CA 0.969 57.386 56.400 0.029 0.000 0.709 64 E CB -2.097 27.638 29.700 0.058 0.000 1.127 64 E HN 0.819 nan 8.360 nan 0.000 0.354 65 N N -1.706 116.944 118.700 -0.082 0.000 2.708 65 N HA -0.238 4.501 4.740 -0.002 0.000 0.251 65 N C 0.127 175.492 175.510 -0.243 0.000 1.123 65 N CA 1.725 54.674 53.050 -0.169 0.000 0.739 65 N CB -1.206 37.215 38.487 -0.110 0.000 1.113 65 N HN 0.716 nan 8.380 nan 0.000 0.561 66 I N -2.966 117.463 120.570 -0.235 0.000 2.582 66 I HA 0.494 4.663 4.170 -0.002 0.000 0.292 66 I C -0.473 175.400 176.117 -0.407 0.000 1.066 66 I CA -0.994 60.113 61.300 -0.322 0.000 1.053 66 I CB 1.222 39.048 38.000 -0.290 0.000 1.241 66 I HN -0.150 nan 8.210 nan 0.000 0.421 67 Y N 5.452 125.563 120.300 -0.315 0.000 2.309 67 Y HA 0.543 5.092 4.550 -0.002 0.000 0.327 67 Y C -0.670 174.771 175.900 -0.764 0.000 1.172 67 Y CA 0.117 57.935 58.100 -0.471 0.000 1.280 67 Y CB 0.891 39.019 38.460 -0.553 0.000 1.234 67 Y HN 0.415 nan 8.280 nan 0.000 0.512 68 F N 2.451 121.980 119.950 -0.700 0.000 2.449 68 F HA 0.402 4.929 4.527 -0.001 0.000 0.342 68 F C -0.975 174.418 175.800 -0.677 0.000 1.127 68 F CA -1.293 56.301 58.000 -0.677 0.000 0.975 68 F CB 0.653 39.039 39.000 -1.023 0.000 1.146 68 F HN 0.327 nan 8.300 nan 0.000 0.444 69 Y N 1.343 121.595 120.300 -0.079 0.000 2.361 69 Y HA 0.585 5.134 4.550 -0.001 0.000 0.332 69 Y C 0.430 176.336 175.900 0.010 0.000 1.101 69 Y CA -0.543 57.529 58.100 -0.046 0.000 1.137 69 Y CB 1.870 40.278 38.460 -0.087 0.000 1.207 69 Y HN 0.583 nan 8.280 nan 0.000 0.463 70 S N 0.155 115.961 115.700 0.176 0.000 2.632 70 S HA 0.565 5.034 4.470 -0.002 0.000 0.289 70 S C -0.654 174.012 174.600 0.110 0.000 1.115 70 S CA -1.140 57.143 58.200 0.138 0.000 0.889 70 S CB 1.591 64.879 63.200 0.147 0.000 1.116 70 S HN 0.546 nan 8.310 nan 0.000 0.486 71 S N 0.351 116.108 115.700 0.094 0.000 2.549 71 S HA 0.292 4.762 4.470 -0.002 0.000 0.279 71 S C 0.163 174.831 174.600 0.113 0.000 1.321 71 S CA -0.363 57.891 58.200 0.089 0.000 1.054 71 S CB -0.246 63.088 63.200 0.223 0.000 0.899 71 S HN 0.749 nan 8.310 nan 0.000 0.497 72 N N 3.941 122.694 118.700 0.089 0.000 2.401 72 N HA 0.416 5.155 4.740 -0.002 0.000 0.264 72 N C -0.926 174.635 175.510 0.085 0.000 1.238 72 N CA -0.146 52.951 53.050 0.078 0.000 0.889 72 N CB -0.095 38.421 38.487 0.049 0.000 1.196 72 N HN 0.676 nan 8.380 nan 0.000 0.511 73 I N -0.540 120.115 120.570 0.143 0.000 2.841 73 I HA 0.271 4.440 4.170 -0.002 0.000 0.298 73 I C -1.087 175.144 176.117 0.189 0.000 1.304 73 I CA -0.864 60.530 61.300 0.156 0.000 1.019 73 I CB 1.789 39.888 38.000 0.164 0.000 1.282 73 I HN -0.198 nan 8.210 nan 0.000 0.432 74 K N 4.951 125.406 120.400 0.092 0.000 2.310 74 K HA 0.100 4.419 4.320 -0.002 0.000 0.290 74 K C 0.824 177.369 176.600 -0.092 0.000 1.077 74 K CA 0.065 56.352 56.287 -0.000 0.000 0.922 74 K CB 1.078 33.570 32.500 -0.013 0.000 1.057 74 K HN 0.627 nan 8.250 nan 0.000 0.479 75 E N 3.424 123.387 120.200 -0.395 0.000 2.086 75 E HA -0.291 4.058 4.350 -0.002 0.000 0.200 75 E C 0.500 176.878 176.600 -0.370 0.000 1.012 75 E CA 1.964 57.837 56.400 -0.877 0.000 0.812 75 E CB 0.260 29.019 29.700 -1.568 0.000 0.743 75 E HN 0.593 nan 8.360 nan 0.000 0.453 76 D N 0.237 120.491 120.400 -0.243 0.000 2.178 76 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 76 D C 1.465 177.746 176.300 -0.030 0.000 0.980 76 D CA 1.061 54.993 54.000 -0.113 0.000 0.842 76 D CB -0.159 40.584 40.800 -0.095 0.000 0.948 76 D HN 0.298 nan 8.370 nan 0.000 0.472 77 D N 0.780 121.170 120.400 -0.016 0.000 2.103 77 D HA -0.084 4.555 4.640 -0.002 0.000 0.199 77 D C 2.148 178.496 176.300 0.080 0.000 0.978 77 D CA 0.211 54.229 54.000 0.029 0.000 0.829 77 D CB -0.221 40.596 40.800 0.029 0.000 0.981 77 D HN 0.148 nan 8.370 nan 0.000 0.464 78 I N 0.954 121.594 120.570 0.117 0.000 2.394 78 I HA -0.111 4.058 4.170 -0.002 0.000 0.251 78 I C 1.097 177.424 176.117 0.350 0.000 1.136 78 I CA 0.801 62.232 61.300 0.218 0.000 1.425 78 I CB -0.123 38.023 38.000 0.243 0.000 1.079 78 I HN -0.175 nan 8.210 nan 0.000 0.425 82 T N 1.148 115.787 114.554 0.142 0.000 2.777 82 T HA -0.028 4.321 4.350 -0.002 0.000 0.266 82 T C 1.735 176.484 174.700 0.082 0.000 1.040 82 T CA 1.573 63.747 62.100 0.122 0.000 1.141 82 T CB -0.251 68.685 68.868 0.114 0.000 0.868 82 T HN 0.432 nan 8.240 nan 0.000 0.444 83 A N 1.715 124.557 122.820 0.036 0.000 1.902 83 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 83 A C 2.274 179.951 177.584 0.154 0.000 1.181 83 A CA 1.460 53.527 52.037 0.050 0.000 0.623 83 A CB -0.393 18.598 19.000 -0.015 0.000 0.818 83 A HN 0.417 nan 8.150 nan 0.000 0.443 84 K N -0.932 119.535 120.400 0.111 0.000 2.057 84 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 84 K C 2.158 178.830 176.600 0.120 0.000 1.049 84 K CA 1.722 58.071 56.287 0.104 0.000 0.931 84 K CB -0.431 32.112 32.500 0.072 0.000 0.714 84 K HN 0.481 nan 8.250 nan 0.000 0.440 85 T N 1.285 115.915 114.554 0.127 0.000 2.652 85 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 85 T C 1.496 176.280 174.700 0.140 0.000 1.039 85 T CA 1.516 63.686 62.100 0.117 0.000 1.153 85 T CB -0.417 68.524 68.868 0.121 0.000 0.863 85 T HN 0.209 nan 8.240 nan 0.000 0.428 86 F N 1.465 121.437 119.950 0.036 0.000 2.095 86 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 86 F C 2.044 177.905 175.800 0.100 0.000 1.104 86 F CA 1.007 59.037 58.000 0.050 0.000 1.232 86 F CB -0.552 38.474 39.000 0.042 0.000 0.987 86 F HN 0.031 nan 8.300 nan 0.000 0.475 87 L N 1.037 122.401 121.223 0.234 0.000 2.046 87 L HA -0.245 4.094 4.340 -0.002 0.000 0.208 87 L C 2.086 178.995 176.870 0.065 0.000 1.077 87 L CA 1.849 56.800 54.840 0.184 0.000 0.747 87 L CB -1.139 41.028 42.059 0.181 0.000 0.896 87 L HN 0.103 nan 8.230 nan 0.000 0.432 88 N N -0.036 118.688 118.700 0.040 0.000 2.058 88 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 88 N C 1.800 177.275 175.510 -0.058 0.000 1.037 88 N CA 1.651 54.704 53.050 0.005 0.000 0.848 88 N CB -0.218 38.280 38.487 0.019 0.000 1.021 88 N HN 0.409 nan 8.380 nan 0.000 0.422 89 K N -0.138 120.200 120.400 -0.102 0.000 2.062 89 K HA 0.013 4.332 4.320 -0.002 0.000 0.205 89 K C 1.643 178.079 176.600 -0.272 0.000 1.051 89 K CA 0.800 56.995 56.287 -0.153 0.000 0.941 89 K CB -0.025 32.400 32.500 -0.125 0.000 0.719 89 K HN 0.018 nan 8.250 nan 0.000 0.440 90 L N -1.033 119.906 121.223 -0.474 0.000 2.354 90 L HA -0.004 4.335 4.340 -0.002 0.000 0.212 90 L C 0.755 177.091 176.870 -0.891 0.000 1.091 90 L CA 1.217 55.587 54.840 -0.783 0.000 0.828 90 L CB 0.214 41.525 42.059 -1.247 0.000 0.973 90 L HN 0.121 nan 8.230 nan 0.000 0.461 91 Y N -1.259 118.941 120.300 -0.166 0.000 2.719 91 Y HA 0.489 5.038 4.550 -0.002 0.000 0.251 91 Y C 1.538 177.405 175.900 -0.054 0.000 1.159 91 Y CA -0.341 57.707 58.100 -0.087 0.000 1.166 91 Y CB 0.173 38.597 38.460 -0.061 0.000 1.219 91 Y HN 0.044 nan 8.280 nan 0.000 0.551 92 G N 0.454 109.261 108.800 0.011 0.000 2.203 92 G HA2 -0.140 3.820 3.960 -0.002 0.000 0.263 92 G HA3 -0.140 3.820 3.960 -0.002 0.000 0.263 92 G C 1.282 176.203 174.900 0.035 0.000 1.012 92 G CA 0.574 45.682 45.100 0.014 0.000 0.749 92 G HN 1.278 nan 8.290 nan 0.000 0.512 93 G N -1.427 107.404 108.800 0.053 0.000 2.148 93 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.254 93 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.254 93 G C 0.165 175.096 174.900 0.052 0.000 0.981 93 G CA 1.090 46.221 45.100 0.050 0.000 0.670 93 G HN 1.164 nan 8.290 nan 0.000 0.528 97 S N 1.251 116.937 115.700 -0.024 0.000 2.377 97 S HA 0.072 4.541 4.470 -0.002 0.000 0.223 97 S C 1.817 176.346 174.600 -0.119 0.000 1.030 97 S CA 0.804 59.018 58.200 0.023 0.000 0.970 97 S CB -0.205 63.077 63.200 0.137 0.000 0.830 97 S HN 0.401 nan 8.310 nan 0.000 0.473 98 L N 1.439 122.402 121.223 -0.433 0.000 1.989 98 L HA -0.083 4.256 4.340 -0.002 0.000 0.211 98 L C 2.261 178.925 176.870 -0.344 0.000 1.071 98 L CA 1.744 56.045 54.840 -0.897 0.000 0.749 98 L CB -0.478 41.081 42.059 -0.832 0.000 0.890 98 L HN 0.222 nan 8.230 nan 0.000 0.431 99 V N 0.287 120.056 119.914 -0.241 0.000 2.287 99 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 99 V C 2.466 178.562 176.094 0.003 0.000 1.053 99 V CA 2.091 64.311 62.300 -0.132 0.000 1.027 99 V CB -0.542 31.213 31.823 -0.114 0.000 0.646 99 V HN 0.430 nan 8.190 nan 0.000 0.447 100 L N -0.106 121.121 121.223 0.005 0.000 2.093 100 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 100 L C 2.478 179.401 176.870 0.089 0.000 1.085 100 L CA 1.305 56.172 54.840 0.044 0.000 0.755 100 L CB -0.661 41.418 42.059 0.033 0.000 0.904 100 L HN 0.407 nan 8.230 nan 0.000 0.435 101 N N -0.293 118.481 118.700 0.124 0.000 2.166 101 N HA -0.165 4.574 4.740 -0.002 0.000 0.186 101 N C 1.842 177.451 175.510 0.165 0.000 1.019 101 N CA 1.406 54.560 53.050 0.172 0.000 0.856 101 N CB -0.069 38.605 38.487 0.311 0.000 0.993 101 N HN 0.192 nan 8.380 nan 0.000 0.426 102 F N 1.509 121.449 119.950 -0.017 0.000 2.163 102 F HA 0.006 4.532 4.527 -0.001 0.000 0.297 102 F C 2.459 178.257 175.800 -0.004 0.000 1.094 102 F CA 0.764 58.760 58.000 -0.006 0.000 1.290 102 F CB -0.710 38.271 39.000 -0.031 0.000 1.017 102 F HN -0.020 nan 8.300 nan 0.000 0.483 103 A N 0.746 123.676 122.820 0.183 0.000 1.877 103 A HA -0.251 4.068 4.320 -0.002 0.000 0.216 103 A C 2.233 179.850 177.584 0.055 0.000 1.186 103 A CA 2.069 54.163 52.037 0.096 0.000 0.620 103 A CB -0.875 18.164 19.000 0.065 0.000 0.822 103 A HN 0.476 nan 8.150 nan 0.000 0.443 104 K N -0.895 119.534 120.400 0.049 0.000 2.147 104 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 104 K C 0.744 177.349 176.600 0.008 0.000 1.049 104 K CA 1.633 57.936 56.287 0.027 0.000 0.936 104 K CB -0.294 32.224 32.500 0.030 0.000 0.722 104 K HN 0.312 nan 8.250 nan 0.000 0.446 105 N N 1.430 120.125 118.700 -0.009 0.000 2.314 105 N HA -0.002 4.737 4.740 -0.002 0.000 0.200 105 N C -0.802 174.685 175.510 -0.039 0.000 1.135 105 N CA 0.307 53.330 53.050 -0.045 0.000 0.835 105 N CB 0.420 38.843 38.487 -0.107 0.000 0.989 105 N HN 0.301 nan 8.380 nan 0.000 0.478 106 E N 0.181 120.377 120.200 -0.006 0.000 2.440 106 E HA -0.198 4.151 4.350 -0.002 0.000 0.246 106 E C -0.147 176.459 176.600 0.011 0.000 1.165 106 E CA 0.335 56.739 56.400 0.007 0.000 0.726 106 E CB -0.555 29.145 29.700 0.001 0.000 1.271 106 E HN 0.272 nan 8.360 nan 0.000 0.397 107 E N -0.389 119.825 120.200 0.022 0.000 2.501 107 E HA 0.150 4.500 4.350 -0.002 0.000 0.201 107 E C -0.284 176.426 176.600 0.184 0.000 1.016 107 E CA 0.001 56.431 56.400 0.050 0.000 0.920 107 E CB 0.586 30.206 29.700 -0.134 0.000 1.023 107 E HN 0.142 nan 8.360 nan 0.000 0.474 108 L N 2.248 123.555 121.223 0.141 0.000 2.555 108 L HA 0.206 4.545 4.340 -0.002 0.000 0.264 108 L C -0.753 176.154 176.870 0.063 0.000 0.972 108 L CA -0.700 54.210 54.840 0.117 0.000 0.876 108 L CB 1.127 43.267 42.059 0.135 0.000 1.216 108 L HN -0.093 nan 8.230 nan 0.000 0.415 109 N N 2.166 120.892 118.700 0.043 0.000 2.408 109 N HA 0.206 4.945 4.740 -0.002 0.000 0.260 109 N C 0.571 176.093 175.510 0.019 0.000 1.242 109 N CA -0.379 52.687 53.050 0.027 0.000 0.959 109 N CB 0.370 38.869 38.487 0.021 0.000 1.201 109 N HN 0.434 nan 8.380 nan 0.000 0.511 110 N N 0.068 118.776 118.700 0.014 0.000 2.205 110 N HA -0.206 4.533 4.740 -0.002 0.000 0.186 110 N C 1.122 176.635 175.510 0.005 0.000 1.015 110 N CA 1.128 54.183 53.050 0.009 0.000 0.862 110 N CB -0.188 38.304 38.487 0.007 0.000 0.986 110 N HN 0.679 nan 8.380 nan 0.000 0.429 111 K N 1.410 121.813 120.400 0.005 0.000 2.001 111 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 111 K C 1.648 178.248 176.600 -0.001 0.000 1.048 111 K CA 1.089 57.377 56.287 0.002 0.000 0.932 111 K CB 0.082 32.584 32.500 0.002 0.000 0.715 111 K HN 0.182 nan 8.250 nan 0.000 0.437 112 E N 0.451 120.652 120.200 0.001 0.000 2.160 112 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 112 E C 2.020 178.614 176.600 -0.010 0.000 0.991 112 E CA 1.303 57.701 56.400 -0.004 0.000 0.810 112 E CB -0.123 29.578 29.700 0.002 0.000 0.742 112 E HN 0.382 nan 8.360 nan 0.000 0.466 113 I N 1.093 121.661 120.570 -0.003 0.000 2.233 113 I HA -0.234 3.935 4.170 -0.002 0.000 0.243 113 I C 2.250 178.361 176.117 -0.010 0.000 1.093 113 I CA 1.165 62.461 61.300 -0.007 0.000 1.380 113 I CB -0.151 37.849 38.000 0.001 0.000 1.067 113 I HN 0.068 nan 8.210 nan 0.000 0.413 114 E N 0.524 120.720 120.200 -0.007 0.000 2.051 114 E HA -0.288 4.061 4.350 -0.002 0.000 0.192 114 E C 2.048 178.641 176.600 -0.011 0.000 0.991 114 E CA 1.386 57.782 56.400 -0.008 0.000 0.799 114 E CB -0.144 29.553 29.700 -0.005 0.000 0.748 114 E HN 0.460 nan 8.360 nan 0.000 0.449 115 E N 0.878 121.071 120.200 -0.012 0.000 2.038 115 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 115 E C 2.175 178.763 176.600 -0.020 0.000 1.000 115 E CA 1.005 57.396 56.400 -0.015 0.000 0.803 115 E CB -0.069 29.622 29.700 -0.015 0.000 0.750 115 E HN 0.100 nan 8.360 nan 0.000 0.448 116 L N 1.818 123.027 121.223 -0.025 0.000 2.042 116 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 116 L C 2.622 179.476 176.870 -0.028 0.000 1.076 116 L CA 1.998 56.819 54.840 -0.032 0.000 0.749 116 L CB -0.726 41.308 42.059 -0.043 0.000 0.893 116 L HN 0.142 nan 8.230 nan 0.000 0.432 117 R N -0.546 119.940 120.500 -0.022 0.000 2.103 117 R HA -0.205 4.134 4.340 -0.002 0.000 0.242 117 R C 1.813 178.103 176.300 -0.017 0.000 1.142 117 R CA 2.067 58.156 56.100 -0.019 0.000 0.960 117 R CB -0.438 29.854 30.300 -0.014 0.000 0.858 117 R HN 0.446 nan 8.270 nan 0.000 0.439 118 D N 0.489 120.880 120.400 -0.016 0.000 2.117 118 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 118 D C 2.021 178.312 176.300 -0.016 0.000 0.987 118 D CA 1.261 55.253 54.000 -0.014 0.000 0.829 118 D CB -0.248 40.544 40.800 -0.012 0.000 0.961 118 D HN 0.334 nan 8.370 nan 0.000 0.460 119 I N 0.600 121.158 120.570 -0.020 0.000 2.163 119 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 119 I C 2.444 178.548 176.117 -0.021 0.000 1.085 119 I CA 0.889 62.176 61.300 -0.021 0.000 1.347 119 I CB -0.142 37.842 38.000 -0.027 0.000 1.044 119 I HN -0.026 nan 8.210 nan 0.000 0.408 120 L N 0.088 121.297 121.223 -0.023 0.000 2.056 120 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 120 L C 2.303 179.163 176.870 -0.017 0.000 1.078 120 L CA 1.431 56.258 54.840 -0.022 0.000 0.749 120 L CB -0.721 41.323 42.059 -0.025 0.000 0.901 120 L HN 0.318 nan 8.230 nan 0.000 0.433 121 N N 0.392 119.082 118.700 -0.015 0.000 2.061 121 N HA -0.287 4.452 4.740 -0.002 0.000 0.193 121 N C 1.552 177.055 175.510 -0.012 0.000 1.030 121 N CA 1.960 55.003 53.050 -0.012 0.000 0.856 121 N CB -0.078 38.402 38.487 -0.011 0.000 1.023 121 N HN 0.286 nan 8.380 nan 0.000 0.424 122 D N -0.302 120.091 120.400 -0.012 0.000 2.097 122 D HA -0.088 4.552 4.640 -0.002 0.000 0.195 122 D C 1.956 178.249 176.300 -0.012 0.000 0.989 122 D CA 1.099 55.093 54.000 -0.012 0.000 0.827 122 D CB -0.217 40.575 40.800 -0.012 0.000 0.966 122 D HN 0.388 nan 8.370 nan 0.000 0.456 123 I N 0.335 120.896 120.570 -0.014 0.000 2.335 123 I HA -0.195 3.974 4.170 -0.002 0.000 0.251 123 I C 1.609 177.719 176.117 -0.011 0.000 1.129 123 I CA 0.743 62.035 61.300 -0.013 0.000 1.402 123 I CB -0.524 37.466 38.000 -0.016 0.000 1.069 123 I HN 0.152 nan 8.210 nan 0.000 0.424 124 S N -0.141 115.552 115.700 -0.011 0.000 2.521 124 S HA 0.245 4.714 4.470 -0.002 0.000 0.278 124 S C 0.835 175.430 174.600 -0.008 0.000 1.140 124 S CA -0.641 57.553 58.200 -0.010 0.000 1.028 124 S CB 1.823 65.017 63.200 -0.010 0.000 1.203 124 S HN 0.016 nan 8.310 nan 0.000 0.491 125 K N 0.261 120.657 120.400 -0.007 0.000 2.293 125 K HA 0.375 4.694 4.320 -0.002 0.000 0.198 125 K C 0.123 176.719 176.600 -0.006 0.000 1.066 125 K CA 0.358 56.641 56.287 -0.006 0.000 1.070 125 K CB -0.192 32.305 32.500 -0.005 0.000 1.374 125 K HN 0.522 nan 8.250 nan 0.000 0.461 126 K N 0.000 120.397 120.400 -0.006 0.000 2.780 126 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 126 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 126 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543