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 3k1i_1_A DATA FIRST_RESID 19 DATA SEQUENCE SPAKLIEMLY EGILRFSSQA KRCIENEDIE KKIYYINRVT DIFTELLNIL DATA SEQUENCE DYEKGGEVAV YLTGLYTHQI KVLTQANVEN DASKIDLVLN VARGLLEAWR DATA SEQUENCE EIHSDE 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.603 174.600 0.005 0.000 1.055 19 S CA 0.000 58.200 58.200 0.001 0.000 1.107 19 S CB 0.000 63.202 63.200 0.003 0.000 0.593 20 P HA -0.002 nan 4.420 nan 0.000 0.220 20 P C 1.658 179.002 177.300 0.073 0.000 1.144 20 P CA 1.757 64.871 63.100 0.023 0.000 0.800 20 P CB -0.088 31.638 31.700 0.043 0.000 0.772 21 A N 0.245 123.117 122.820 0.086 0.000 2.016 21 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 21 A C 2.148 179.888 177.584 0.259 0.000 1.162 21 A CA 1.408 53.591 52.037 0.244 0.000 0.662 21 A CB -0.778 18.011 19.000 -0.351 0.000 0.812 21 A HN 0.318 nan 8.150 nan 0.000 0.450 22 K N -0.603 119.855 120.400 0.097 0.000 2.097 22 K HA 0.016 4.335 4.320 -0.002 0.000 0.205 22 K C 1.726 178.344 176.600 0.029 0.000 1.050 22 K CA 1.282 57.612 56.287 0.072 0.000 0.938 22 K CB -0.325 32.196 32.500 0.034 0.000 0.718 22 K HN 0.258 nan 8.250 nan 0.000 0.442 23 L N 1.391 122.604 121.223 -0.017 0.000 2.044 23 L HA 0.005 4.344 4.340 -0.002 0.000 0.205 23 L C 2.402 179.148 176.870 -0.206 0.000 1.075 23 L CA 1.400 56.185 54.840 -0.091 0.000 0.747 23 L CB -0.546 41.459 42.059 -0.091 0.000 0.903 23 L HN 0.321 nan 8.230 nan 0.000 0.435 24 I N 0.091 120.484 120.570 -0.295 0.000 2.118 24 I HA -0.395 3.774 4.170 -0.002 0.000 0.241 24 I C 2.500 178.196 176.117 -0.703 0.000 1.070 24 I CA 1.691 62.566 61.300 -0.707 0.000 1.327 24 I CB -0.303 36.989 38.000 -1.181 0.000 1.034 24 I HN 0.398 nan 8.210 nan 0.000 0.405 25 E N 1.143 121.182 120.200 -0.268 0.000 2.055 25 E HA -0.328 4.020 4.350 -0.002 0.000 0.209 25 E C 2.314 178.902 176.600 -0.021 0.000 1.036 25 E CA 2.145 58.573 56.400 0.047 0.000 0.849 25 E CB -0.214 29.635 29.700 0.247 0.000 0.767 25 E HN 0.320 nan 8.360 nan 0.000 0.461 26 M N 0.241 119.809 119.600 -0.054 0.000 2.088 26 M HA -0.253 4.225 4.480 -0.002 0.000 0.256 26 M C 2.376 178.614 176.300 -0.102 0.000 1.071 26 M CA 1.817 57.082 55.300 -0.058 0.000 1.097 26 M CB -0.301 32.264 32.600 -0.058 0.000 1.315 26 M HN 0.267 nan 8.290 nan 0.000 0.406 27 L N -1.632 119.465 121.223 -0.210 0.000 2.043 27 L HA -0.274 4.065 4.340 -0.002 0.000 0.212 27 L C 2.453 179.184 176.870 -0.232 0.000 1.075 27 L CA 1.480 56.153 54.840 -0.278 0.000 0.752 27 L CB -1.216 40.572 42.059 -0.453 0.000 0.891 27 L HN 0.294 nan 8.230 nan 0.000 0.432 28 Y N 0.602 120.767 120.300 -0.225 0.000 2.200 28 Y HA -0.187 4.362 4.550 -0.003 0.000 0.290 28 Y C 2.649 178.469 175.900 -0.133 0.000 1.137 28 Y CA 0.882 58.862 58.100 -0.200 0.000 1.163 28 Y CB -0.596 37.778 38.460 -0.143 0.000 0.988 28 Y HN 0.252 nan 8.280 nan 0.000 0.518 29 E N -0.841 119.397 120.200 0.064 0.000 2.072 29 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 29 E C 2.539 179.116 176.600 -0.037 0.000 0.985 29 E CA 0.833 57.240 56.400 0.012 0.000 0.801 29 E CB -0.497 29.207 29.700 0.007 0.000 0.750 29 E HN 0.503 nan 8.360 nan 0.000 0.452 30 G N 2.038 110.813 108.800 -0.041 0.000 2.446 30 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 30 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 30 G C 1.568 176.505 174.900 0.061 0.000 1.168 30 G CA 0.709 45.797 45.100 -0.021 0.000 0.771 30 G HN 0.093 nan 8.290 nan 0.000 0.551 31 I N 0.688 121.250 120.570 -0.013 0.000 2.113 31 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 31 I C 2.741 178.863 176.117 0.008 0.000 1.064 31 I CA 1.117 62.383 61.300 -0.055 0.000 1.320 31 I CB -0.935 36.925 38.000 -0.234 0.000 1.028 31 I HN 0.093 nan 8.210 nan 0.000 0.406 32 L N 0.404 121.618 121.223 -0.015 0.000 2.046 32 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 32 L C 2.747 179.580 176.870 -0.061 0.000 1.077 32 L CA 1.699 56.526 54.840 -0.022 0.000 0.747 32 L CB -1.285 40.761 42.059 -0.021 0.000 0.896 32 L HN 0.294 nan 8.230 nan 0.000 0.432 33 R N -1.272 119.151 120.500 -0.128 0.000 2.070 33 R HA -0.164 4.175 4.340 -0.002 0.000 0.232 33 R C 2.316 178.451 176.300 -0.274 0.000 1.138 33 R CA 1.364 57.317 56.100 -0.244 0.000 0.936 33 R CB -0.446 29.625 30.300 -0.382 0.000 0.839 33 R HN 0.152 nan 8.270 nan 0.000 0.429 34 F N 0.807 120.700 119.950 -0.096 0.000 2.102 34 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 34 F C 2.735 178.452 175.800 -0.139 0.000 1.105 34 F CA 1.203 59.132 58.000 -0.118 0.000 1.239 34 F CB -0.776 38.212 39.000 -0.020 0.000 0.991 34 F HN -0.047 nan 8.300 nan 0.000 0.474 35 S N -0.645 115.123 115.700 0.113 0.000 2.359 35 S HA -0.262 4.207 4.470 -0.002 0.000 0.223 35 S C 2.370 176.967 174.600 -0.005 0.000 1.039 35 S CA 1.584 59.822 58.200 0.065 0.000 1.042 35 S CB -0.805 62.438 63.200 0.071 0.000 0.915 35 S HN 0.377 nan 8.310 nan 0.000 0.439 36 S N 0.551 116.226 115.700 -0.043 0.000 2.380 36 S HA -0.194 4.275 4.470 -0.002 0.000 0.229 36 S C 2.067 176.585 174.600 -0.137 0.000 1.043 36 S CA 1.302 59.456 58.200 -0.076 0.000 1.038 36 S CB -0.387 62.762 63.200 -0.085 0.000 0.872 36 S HN 0.406 nan 8.310 nan 0.000 0.456 37 Q N 0.432 120.078 119.800 -0.258 0.000 2.050 37 Q HA -0.026 4.313 4.340 -0.002 0.000 0.202 37 Q C 2.597 178.362 176.000 -0.392 0.000 0.980 37 Q CA 1.509 57.000 55.803 -0.519 0.000 0.840 37 Q CB -0.900 27.153 28.738 -1.141 0.000 0.898 37 Q HN 0.652 nan 8.270 nan 0.000 0.424 38 A N 1.571 124.270 122.820 -0.202 0.000 1.917 38 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 38 A C 2.127 179.730 177.584 0.032 0.000 1.182 38 A CA 2.019 54.090 52.037 0.055 0.000 0.633 38 A CB -0.552 18.516 19.000 0.112 0.000 0.819 38 A HN 0.324 nan 8.150 nan 0.000 0.448 39 K N -1.087 119.309 120.400 -0.007 0.000 2.032 39 K HA -0.188 4.131 4.320 -0.002 0.000 0.209 39 K C 2.259 178.858 176.600 -0.001 0.000 1.048 39 K CA 1.197 57.483 56.287 -0.001 0.000 0.927 39 K CB -0.172 32.323 32.500 -0.010 0.000 0.712 39 K HN 0.206 nan 8.250 nan 0.000 0.441 40 R N 0.461 120.946 120.500 -0.024 0.000 2.127 40 R HA -0.115 4.224 4.340 -0.002 0.000 0.238 40 R C 2.230 178.548 176.300 0.030 0.000 1.134 40 R CA 1.163 57.258 56.100 -0.008 0.000 0.975 40 R CB -1.034 29.247 30.300 -0.032 0.000 0.865 40 R HN 0.385 nan 8.270 nan 0.000 0.447 41 C N -0.298 119.038 119.300 0.059 0.000 2.464 41 C HA 0.105 4.564 4.460 -0.002 0.000 0.278 41 C C 2.664 177.699 174.990 0.076 0.000 1.375 41 C CA -0.101 58.979 59.018 0.105 0.000 1.761 41 C CB -0.730 27.128 27.740 0.197 0.000 1.944 41 C HN 0.379 nan 8.230 nan 0.000 0.509 42 I N 1.046 121.651 120.570 0.057 0.000 2.202 42 I HA -0.175 3.994 4.170 -0.002 0.000 0.242 42 I C 2.485 178.622 176.117 0.032 0.000 1.091 42 I CA 1.604 62.929 61.300 0.042 0.000 1.368 42 I CB -0.487 37.533 38.000 0.034 0.000 1.058 42 I HN 0.410 nan 8.210 nan 0.000 0.410 43 E N 0.893 121.110 120.200 0.027 0.000 2.051 43 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 43 E C 1.618 178.232 176.600 0.024 0.000 0.991 43 E CA 1.396 57.809 56.400 0.021 0.000 0.799 43 E CB -0.226 29.483 29.700 0.015 0.000 0.748 43 E HN 0.423 nan 8.360 nan 0.000 0.449 44 N N 0.668 119.387 118.700 0.031 0.000 2.550 44 N HA -0.064 4.674 4.740 -0.002 0.000 0.186 44 N C -0.511 175.021 175.510 0.037 0.000 1.110 44 N CA 0.554 53.625 53.050 0.034 0.000 0.912 44 N CB 0.094 38.606 38.487 0.042 0.000 0.968 44 N HN 0.183 nan 8.380 nan 0.000 0.448 45 E N -0.711 119.513 120.200 0.039 0.000 2.791 45 E HA -0.211 4.137 4.350 -0.002 0.000 0.271 45 E C -0.869 175.756 176.600 0.042 0.000 1.044 45 E CA 0.390 56.811 56.400 0.036 0.000 0.814 45 E CB -1.355 28.361 29.700 0.027 0.000 1.400 45 E HN 0.299 nan 8.360 nan 0.000 0.423 46 D N 0.656 121.090 120.400 0.056 0.000 2.441 46 D HA 0.105 4.744 4.640 -0.002 0.000 0.221 46 D C 1.266 177.606 176.300 0.066 0.000 1.156 46 D CA -0.310 53.726 54.000 0.060 0.000 0.896 46 D CB 0.323 41.168 40.800 0.075 0.000 1.028 46 D HN 0.029 nan 8.370 nan 0.000 0.509 47 I N 2.972 123.570 120.570 0.048 0.000 2.069 47 I HA -0.286 3.883 4.170 -0.002 0.000 0.237 47 I C 1.961 178.106 176.117 0.048 0.000 1.053 47 I CA 1.262 62.589 61.300 0.044 0.000 1.311 47 I CB -0.886 37.132 38.000 0.029 0.000 1.030 47 I HN 0.502 nan 8.210 nan 0.000 0.398 48 E N 1.172 121.392 120.200 0.033 0.000 2.048 48 E HA -0.276 4.072 4.350 -0.002 0.000 0.202 48 E C 2.196 178.818 176.600 0.037 0.000 1.021 48 E CA 1.639 58.054 56.400 0.024 0.000 0.825 48 E CB -0.304 29.396 29.700 0.001 0.000 0.756 48 E HN 0.484 nan 8.360 nan 0.000 0.454 49 K N 0.951 121.380 120.400 0.048 0.000 2.074 49 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 49 K C 2.252 178.943 176.600 0.153 0.000 1.048 49 K CA 1.350 57.676 56.287 0.066 0.000 0.926 49 K CB -0.163 32.432 32.500 0.157 0.000 0.713 49 K HN 0.005 nan 8.250 nan 0.000 0.444 50 K N 1.053 121.562 120.400 0.181 0.000 2.113 50 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 50 K C 1.966 178.647 176.600 0.135 0.000 1.047 50 K CA 1.469 57.875 56.287 0.198 0.000 0.928 50 K CB -0.070 32.504 32.500 0.123 0.000 0.716 50 K HN 0.059 nan 8.250 nan 0.000 0.446 51 I N 0.135 120.752 120.570 0.079 0.000 2.406 51 I HA -0.221 3.948 4.170 -0.002 0.000 0.249 51 I C 2.197 178.318 176.117 0.007 0.000 1.122 51 I CA 0.714 62.038 61.300 0.039 0.000 1.431 51 I CB -0.259 37.758 38.000 0.028 0.000 1.087 51 I HN 0.214 nan 8.210 nan 0.000 0.424 52 Y N 0.687 120.905 120.300 -0.137 0.000 2.165 52 Y HA -0.352 4.197 4.550 -0.001 0.000 0.286 52 Y C 2.163 177.907 175.900 -0.260 0.000 1.155 52 Y CA 1.692 59.646 58.100 -0.243 0.000 1.164 52 Y CB -0.557 37.687 38.460 -0.360 0.000 0.978 52 Y HN 0.137 nan 8.280 nan 0.000 0.513 53 Y N -0.410 119.771 120.300 -0.200 0.000 2.220 53 Y HA -0.211 4.338 4.550 -0.002 0.000 0.291 53 Y C 2.506 178.265 175.900 -0.235 0.000 1.129 53 Y CA 1.062 59.001 58.100 -0.268 0.000 1.161 53 Y CB -0.735 37.739 38.460 0.023 0.000 0.997 53 Y HN 0.093 nan 8.280 nan 0.000 0.522 54 I N 0.440 121.026 120.570 0.026 0.000 2.118 54 I HA -0.339 3.830 4.170 -0.002 0.000 0.241 54 I C 1.775 177.848 176.117 -0.074 0.000 1.070 54 I CA 1.550 62.849 61.300 -0.001 0.000 1.327 54 I CB -1.298 36.709 38.000 0.011 0.000 1.034 54 I HN 0.291 nan 8.210 nan 0.000 0.405 55 N N 0.446 119.068 118.700 -0.130 0.000 2.309 55 N HA -0.162 4.577 4.740 -0.002 0.000 0.182 55 N C 1.932 177.291 175.510 -0.252 0.000 1.018 55 N CA 0.711 53.674 53.050 -0.145 0.000 0.876 55 N CB -0.327 38.092 38.487 -0.114 0.000 0.972 55 N HN 0.208 nan 8.380 nan 0.000 0.434 56 R N 0.595 120.823 120.500 -0.453 0.000 2.092 56 R HA 0.079 4.418 4.340 -0.002 0.000 0.231 56 R C 1.865 177.877 176.300 -0.481 0.000 1.119 56 R CA 0.628 56.312 56.100 -0.692 0.000 0.970 56 R CB -0.613 28.878 30.300 -1.348 0.000 0.864 56 R HN -0.010 nan 8.270 nan 0.000 0.440 57 V N -0.248 119.508 119.914 -0.263 0.000 2.427 57 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 57 V C 2.271 178.396 176.094 0.052 0.000 1.051 57 V CA 2.153 64.416 62.300 -0.061 0.000 1.048 57 V CB -0.637 31.239 31.823 0.089 0.000 0.666 57 V HN 0.602 nan 8.190 nan 0.000 0.456 58 T N -1.870 112.718 114.554 0.057 0.000 2.995 58 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 58 T C 1.519 176.246 174.700 0.046 0.000 1.091 58 T CA 1.350 63.528 62.100 0.130 0.000 1.128 58 T CB -0.334 68.562 68.868 0.047 0.000 0.891 58 T HN 0.411 nan 8.240 nan 0.000 0.492 59 D N 1.274 121.636 120.400 -0.063 0.000 2.084 59 D HA -0.008 4.631 4.640 -0.002 0.000 0.194 59 D C 2.013 178.252 176.300 -0.101 0.000 0.990 59 D CA 1.161 55.108 54.000 -0.090 0.000 0.826 59 D CB -0.350 40.362 40.800 -0.145 0.000 0.971 59 D HN 0.482 nan 8.370 nan 0.000 0.453 60 I N 0.077 120.552 120.570 -0.159 0.000 2.208 60 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 60 I C 2.064 178.000 176.117 -0.302 0.000 1.097 60 I CA 0.732 61.886 61.300 -0.243 0.000 1.363 60 I CB -0.228 37.591 38.000 -0.301 0.000 1.051 60 I HN -0.096 nan 8.210 nan 0.000 0.413 61 F N 0.748 120.580 119.950 -0.197 0.000 2.269 61 F HA -0.186 4.341 4.527 0.000 0.000 0.301 61 F C 2.616 178.289 175.800 -0.211 0.000 1.082 61 F CA 1.409 59.248 58.000 -0.268 0.000 1.360 61 F CB -1.019 37.890 39.000 -0.153 0.000 1.041 61 F HN -0.001 nan 8.300 nan 0.000 0.512 62 T N -1.295 113.283 114.554 0.040 0.000 2.896 62 T HA -0.131 4.218 4.350 -0.002 0.000 0.263 62 T C 1.877 176.558 174.700 -0.031 0.000 1.050 62 T CA 1.063 63.173 62.100 0.017 0.000 1.140 62 T CB -0.116 68.757 68.868 0.009 0.000 0.877 62 T HN 0.264 nan 8.240 nan 0.000 0.457 63 E N 0.614 120.760 120.200 -0.090 0.000 2.051 63 E HA -0.037 4.312 4.350 -0.002 0.000 0.192 63 E C 2.055 178.568 176.600 -0.145 0.000 0.991 63 E CA 0.766 57.097 56.400 -0.114 0.000 0.799 63 E CB -0.142 29.469 29.700 -0.148 0.000 0.748 63 E HN 0.376 nan 8.360 nan 0.000 0.449 64 L N 0.401 121.479 121.223 -0.241 0.000 2.131 64 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 64 L C 2.273 179.109 176.870 -0.058 0.000 1.092 64 L CA 0.238 54.898 54.840 -0.300 0.000 0.759 64 L CB -0.132 41.502 42.059 -0.710 0.000 0.903 64 L HN 0.243 nan 8.230 nan 0.000 0.435 65 L N -0.347 120.886 121.223 0.017 0.000 2.240 65 L HA -0.083 4.256 4.340 -0.002 0.000 0.211 65 L C 1.994 178.926 176.870 0.102 0.000 1.106 65 L CA 1.473 56.428 54.840 0.191 0.000 0.793 65 L CB -0.849 41.326 42.059 0.194 0.000 0.927 65 L HN 0.237 nan 8.230 nan 0.000 0.446 66 N N -0.918 117.803 118.700 0.036 0.000 2.415 66 N HA 0.076 4.815 4.740 -0.002 0.000 0.176 66 N C 1.750 177.253 175.510 -0.012 0.000 1.042 66 N CA 0.671 53.734 53.050 0.022 0.000 0.902 66 N CB 0.148 38.639 38.487 0.006 0.000 0.986 66 N HN 0.309 nan 8.380 nan 0.000 0.447 67 I N 0.234 120.782 120.570 -0.037 0.000 2.928 67 I HA -0.080 4.089 4.170 -0.002 0.000 0.266 67 I C 0.068 176.146 176.117 -0.065 0.000 1.234 67 I CA -0.036 61.231 61.300 -0.054 0.000 1.483 67 I CB -0.021 37.927 38.000 -0.087 0.000 1.097 67 I HN -0.017 nan 8.210 nan 0.000 0.455 68 L N 1.194 122.366 121.223 -0.085 0.000 2.514 68 L HA -0.045 4.293 4.340 -0.002 0.000 0.280 68 L C -0.042 176.611 176.870 -0.362 0.000 1.223 68 L CA 1.012 55.720 54.840 -0.221 0.000 0.864 68 L CB -0.223 41.656 42.059 -0.301 0.000 1.118 68 L HN 0.004 nan 8.230 nan 0.000 0.494 69 D N 1.709 121.898 120.400 -0.353 0.000 2.446 69 D HA 0.208 4.847 4.640 -0.002 0.000 0.251 69 D C -0.934 175.234 176.300 -0.220 0.000 1.137 69 D CA -0.317 53.548 54.000 -0.224 0.000 0.890 69 D CB 0.264 41.021 40.800 -0.073 0.000 1.071 69 D HN 0.240 nan 8.370 nan 0.000 0.528 70 Y N 2.507 122.831 120.300 0.040 0.000 2.971 70 Y HA 0.276 4.827 4.550 0.001 0.000 0.384 70 Y C 1.188 177.107 175.900 0.031 0.000 1.166 70 Y CA 0.111 58.232 58.100 0.035 0.000 1.973 70 Y CB 0.074 38.552 38.460 0.030 0.000 2.082 70 Y HN 0.458 nan 8.280 nan 0.000 0.420 71 E N -0.847 119.421 120.200 0.113 0.000 3.499 71 E HA 0.023 4.371 4.350 -0.002 0.000 0.277 71 E C 1.334 177.969 176.600 0.058 0.000 1.214 71 E CA -0.191 56.258 56.400 0.081 0.000 1.935 71 E CB 0.295 30.035 29.700 0.067 0.000 1.940 71 E HN 0.144 nan 8.360 nan 0.000 0.920 72 K N 1.036 121.461 120.400 0.043 0.000 2.031 72 K HA 0.011 4.330 4.320 -0.002 0.000 0.205 72 K C 2.014 178.641 176.600 0.044 0.000 1.049 72 K CA 1.383 57.694 56.287 0.040 0.000 0.939 72 K CB -0.120 32.403 32.500 0.038 0.000 0.717 72 K HN 0.159 nan 8.250 nan 0.000 0.438 73 G N 0.396 109.220 108.800 0.040 0.000 2.417 73 G HA2 0.024 3.983 3.960 -0.002 0.000 0.212 73 G HA3 0.024 3.983 3.960 -0.002 0.000 0.212 73 G C 1.187 176.123 174.900 0.059 0.000 1.187 73 G CA 0.879 46.008 45.100 0.047 0.000 0.804 73 G HN 0.439 nan 8.290 nan 0.000 0.534 74 G N 0.799 109.644 108.800 0.075 0.000 3.284 74 G HA2 -0.523 3.436 3.960 -0.002 0.000 0.351 74 G HA3 -0.523 3.436 3.960 -0.002 0.000 0.351 74 G C 1.248 176.211 174.900 0.105 0.000 1.232 74 G CA 1.587 46.753 45.100 0.109 0.000 1.001 74 G HN 0.602 nan 8.290 nan 0.000 0.639 75 E N -0.006 120.240 120.200 0.077 0.000 2.082 75 E HA -0.208 4.141 4.350 -0.002 0.000 0.215 75 E C 2.786 179.443 176.600 0.095 0.000 1.048 75 E CA 2.867 59.307 56.400 0.067 0.000 0.869 75 E CB -0.334 29.387 29.700 0.035 0.000 0.773 75 E HN 0.454 nan 8.360 nan 0.000 0.466 76 V N 0.965 120.932 119.914 0.089 0.000 2.261 76 V HA -0.306 3.813 4.120 -0.002 0.000 0.246 76 V C 2.416 178.585 176.094 0.125 0.000 1.047 76 V CA 1.918 64.295 62.300 0.128 0.000 1.015 76 V CB -1.058 30.832 31.823 0.112 0.000 0.642 76 V HN 0.526 nan 8.190 nan 0.000 0.446 77 A N 0.113 122.976 122.820 0.072 0.000 1.881 77 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 77 A C 2.382 180.016 177.584 0.084 0.000 1.215 77 A CA 2.723 54.766 52.037 0.011 0.000 0.648 77 A CB -1.034 17.938 19.000 -0.046 0.000 0.832 77 A HN 0.360 nan 8.150 nan 0.000 0.455 78 V N -1.515 118.501 119.914 0.170 0.000 2.407 78 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 78 V C 2.358 178.518 176.094 0.110 0.000 1.055 78 V CA 2.175 64.582 62.300 0.179 0.000 1.049 78 V CB -1.100 30.814 31.823 0.152 0.000 0.662 78 V HN 0.713 nan 8.190 nan 0.000 0.455 79 Y N 0.481 120.776 120.300 -0.008 0.000 2.163 79 Y HA -0.141 4.405 4.550 -0.005 0.000 0.288 79 Y C 2.198 178.027 175.900 -0.118 0.000 1.136 79 Y CA 1.539 59.611 58.100 -0.046 0.000 1.147 79 Y CB -0.265 38.174 38.460 -0.035 0.000 0.987 79 Y HN 0.119 nan 8.280 nan 0.000 0.509 80 L N -0.619 120.425 121.223 -0.298 0.000 2.141 80 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 80 L C 2.227 178.649 176.870 -0.745 0.000 1.094 80 L CA 1.637 56.078 54.840 -0.665 0.000 0.763 80 L CB -0.835 40.890 42.059 -0.557 0.000 0.908 80 L HN 0.269 nan 8.230 nan 0.000 0.437 81 T N -0.372 114.002 114.554 -0.300 0.000 2.684 81 T HA -0.160 4.189 4.350 -0.002 0.000 0.267 81 T C 1.853 176.497 174.700 -0.093 0.000 1.036 81 T CA 1.455 63.512 62.100 -0.071 0.000 1.148 81 T CB -0.619 68.325 68.868 0.128 0.000 0.863 81 T HN 0.553 nan 8.240 nan 0.000 0.436 82 G N 1.186 109.895 108.800 -0.153 0.000 2.421 82 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.216 82 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.216 82 G C 1.517 176.317 174.900 -0.167 0.000 1.171 82 G CA 0.623 45.642 45.100 -0.135 0.000 0.775 82 G HN 0.349 nan 8.290 nan 0.000 0.543 83 L N -0.346 120.670 121.223 -0.346 0.000 1.970 83 L HA -0.064 4.275 4.340 -0.002 0.000 0.212 83 L C 2.745 179.577 176.870 -0.065 0.000 1.071 83 L CA 1.583 56.257 54.840 -0.277 0.000 0.751 83 L CB -0.722 41.038 42.059 -0.499 0.000 0.889 83 L HN 0.281 nan 8.230 nan 0.000 0.432 84 Y N -0.057 120.179 120.300 -0.107 0.000 2.097 84 Y HA -0.255 4.294 4.550 -0.000 0.000 0.282 84 Y C 2.909 178.657 175.900 -0.254 0.000 1.152 84 Y CA 1.609 59.627 58.100 -0.138 0.000 1.136 84 Y CB -2.013 36.497 38.460 0.085 0.000 0.975 84 Y HN 0.430 nan 8.280 nan 0.000 0.498 85 T N -2.575 112.006 114.554 0.045 0.000 2.788 85 T HA -0.264 4.084 4.350 -0.002 0.000 0.268 85 T C 1.751 176.416 174.700 -0.058 0.000 1.044 85 T CA 1.803 63.897 62.100 -0.011 0.000 1.139 85 T CB -0.824 68.058 68.868 0.023 0.000 0.867 85 T HN 0.449 nan 8.240 nan 0.000 0.454 86 H N 1.509 120.496 119.070 -0.139 0.000 2.353 86 H HA -0.017 4.538 4.556 -0.001 0.000 0.300 86 H C 2.463 177.669 175.328 -0.203 0.000 1.090 86 H CA 1.838 57.801 56.048 -0.141 0.000 1.327 86 H CB -0.261 29.428 29.762 -0.122 0.000 1.383 86 H HN 0.213 nan 8.280 nan 0.000 0.508 87 Q N 0.243 119.835 119.800 -0.347 0.000 2.124 87 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 87 Q C 2.700 178.388 176.000 -0.520 0.000 0.977 87 Q CA 1.401 56.871 55.803 -0.554 0.000 0.850 87 Q CB -0.396 27.755 28.738 -0.978 0.000 0.901 87 Q HN 0.581 nan 8.270 nan 0.000 0.429 88 I N 0.675 120.956 120.570 -0.481 0.000 2.179 88 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 88 I C 2.521 178.524 176.117 -0.190 0.000 1.088 88 I CA 1.204 62.350 61.300 -0.256 0.000 1.357 88 I CB -0.222 37.681 38.000 -0.161 0.000 1.051 88 I HN 0.171 nan 8.210 nan 0.000 0.409 89 K N 0.579 120.851 120.400 -0.213 0.000 2.063 89 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 89 K C 2.032 178.501 176.600 -0.219 0.000 1.048 89 K CA 1.463 57.638 56.287 -0.186 0.000 0.928 89 K CB 0.055 32.450 32.500 -0.176 0.000 0.713 89 K HN 0.138 nan 8.250 nan 0.000 0.442 90 V N 1.576 121.293 119.914 -0.329 0.000 2.358 90 V HA -0.234 3.884 4.120 -0.002 0.000 0.246 90 V C 2.279 178.289 176.094 -0.139 0.000 1.047 90 V CA 1.410 63.555 62.300 -0.259 0.000 1.035 90 V CB -0.386 31.255 31.823 -0.303 0.000 0.658 90 V HN 0.312 nan 8.190 nan 0.000 0.452 91 L N -0.094 121.055 121.223 -0.125 0.000 2.043 91 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 91 L C 2.653 179.497 176.870 -0.043 0.000 1.075 91 L CA 2.185 56.992 54.840 -0.054 0.000 0.752 91 L CB -0.951 41.090 42.059 -0.030 0.000 0.891 91 L HN 0.352 nan 8.230 nan 0.000 0.432 92 T N -1.197 113.321 114.554 -0.060 0.000 2.821 92 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 92 T C 1.883 176.562 174.700 -0.035 0.000 1.046 92 T CA 1.165 63.240 62.100 -0.041 0.000 1.139 92 T CB -0.097 68.743 68.868 -0.046 0.000 0.871 92 T HN 0.403 nan 8.240 nan 0.000 0.454 93 Q N 0.668 120.439 119.800 -0.049 0.000 2.084 93 Q HA -0.014 4.325 4.340 -0.002 0.000 0.202 93 Q C 2.740 178.727 176.000 -0.022 0.000 0.978 93 Q CA 1.358 57.139 55.803 -0.036 0.000 0.844 93 Q CB -0.325 28.384 28.738 -0.048 0.000 0.898 93 Q HN 0.536 nan 8.270 nan 0.000 0.426 94 A N 1.487 124.294 122.820 -0.022 0.000 1.908 94 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 94 A C 1.868 179.454 177.584 0.003 0.000 1.181 94 A CA 1.908 53.941 52.037 -0.005 0.000 0.627 94 A CB -0.707 18.293 19.000 -0.000 0.000 0.818 94 A HN 0.341 nan 8.150 nan 0.000 0.445 95 N N 0.075 118.776 118.700 0.002 0.000 2.051 95 N HA -0.132 4.607 4.740 -0.002 0.000 0.192 95 N C 1.571 177.084 175.510 0.006 0.000 1.049 95 N CA 2.062 55.117 53.050 0.009 0.000 0.845 95 N CB -0.565 37.925 38.487 0.005 0.000 1.031 95 N HN 0.137 nan 8.380 nan 0.000 0.425 96 V N 1.355 121.268 119.914 -0.001 0.000 2.282 96 V HA -0.229 3.890 4.120 -0.002 0.000 0.249 96 V C 1.504 177.598 176.094 0.002 0.000 1.057 96 V CA 2.386 64.685 62.300 -0.001 0.000 1.032 96 V CB -0.790 31.030 31.823 -0.006 0.000 0.645 96 V HN 0.646 nan 8.190 nan 0.000 0.447 97 E N -0.404 119.796 120.200 0.001 0.000 2.451 97 E HA 0.091 4.440 4.350 -0.002 0.000 0.194 97 E C -0.010 176.594 176.600 0.006 0.000 1.027 97 E CA -0.150 56.252 56.400 0.003 0.000 0.914 97 E CB -0.412 29.288 29.700 0.001 0.000 1.054 97 E HN 0.595 nan 8.360 nan 0.000 0.461 98 N N 2.211 120.917 118.700 0.009 0.000 2.699 98 N HA -0.150 4.589 4.740 -0.002 0.000 0.256 98 N C -1.023 174.495 175.510 0.013 0.000 0.993 98 N CA 1.123 54.181 53.050 0.014 0.000 0.759 98 N CB -0.685 37.812 38.487 0.016 0.000 0.906 98 N HN 0.385 nan 8.380 nan 0.000 0.541 99 D N -0.037 120.369 120.400 0.010 0.000 2.467 99 D HA 0.439 5.078 4.640 -0.002 0.000 0.220 99 D C 1.057 177.363 176.300 0.010 0.000 1.103 99 D CA -0.164 53.841 54.000 0.008 0.000 0.886 99 D CB 0.870 41.673 40.800 0.004 0.000 1.025 99 D HN 0.297 nan 8.370 nan 0.000 0.514 100 A N 2.738 125.565 122.820 0.012 0.000 1.978 100 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 100 A C 2.100 179.691 177.584 0.011 0.000 1.170 100 A CA 2.002 54.046 52.037 0.013 0.000 0.636 100 A CB -0.289 18.718 19.000 0.011 0.000 0.810 100 A HN 0.558 nan 8.150 nan 0.000 0.448 101 S N -0.798 114.908 115.700 0.010 0.000 2.436 101 S HA -0.044 4.425 4.470 -0.002 0.000 0.228 101 S C 1.789 176.395 174.600 0.011 0.000 1.014 101 S CA 1.198 59.404 58.200 0.011 0.000 0.950 101 S CB -0.205 63.001 63.200 0.010 0.000 0.784 101 S HN 0.572 nan 8.310 nan 0.000 0.504 102 K N 0.252 120.657 120.400 0.007 0.000 2.155 102 K HA 0.152 4.471 4.320 -0.002 0.000 0.203 102 K C 1.805 178.407 176.600 0.004 0.000 1.052 102 K CA 1.013 57.300 56.287 0.001 0.000 0.948 102 K CB -0.293 32.201 32.500 -0.009 0.000 0.728 102 K HN 0.279 nan 8.250 nan 0.000 0.448 103 I N 2.023 122.600 120.570 0.011 0.000 2.226 103 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 103 I C 1.470 177.604 176.117 0.028 0.000 1.100 103 I CA 1.602 62.916 61.300 0.022 0.000 1.374 103 I CB -0.201 37.813 38.000 0.024 0.000 1.057 103 I HN 0.146 nan 8.210 nan 0.000 0.413 104 D N 0.054 120.467 120.400 0.021 0.000 2.158 104 D HA -0.205 4.434 4.640 -0.002 0.000 0.197 104 D C 2.333 178.651 176.300 0.029 0.000 0.995 104 D CA 1.253 55.267 54.000 0.022 0.000 0.846 104 D CB -0.264 40.546 40.800 0.017 0.000 0.941 104 D HN 0.320 nan 8.370 nan 0.000 0.456 105 L N 0.278 121.518 121.223 0.028 0.000 2.093 105 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 105 L C 2.451 179.349 176.870 0.047 0.000 1.085 105 L CA 0.582 55.442 54.840 0.035 0.000 0.755 105 L CB -0.139 41.937 42.059 0.028 0.000 0.904 105 L HN -0.027 nan 8.230 nan 0.000 0.435 106 V N -0.167 119.775 119.914 0.047 0.000 2.346 106 V HA -0.244 3.875 4.120 -0.002 0.000 0.244 106 V C 2.398 178.559 176.094 0.111 0.000 1.037 106 V CA 1.131 63.483 62.300 0.086 0.000 1.029 106 V CB -0.248 31.631 31.823 0.094 0.000 0.663 106 V HN 0.318 nan 8.190 nan 0.000 0.454 107 L N 0.611 121.880 121.223 0.077 0.000 2.089 107 L HA -0.268 4.071 4.340 -0.002 0.000 0.213 107 L C 2.422 179.319 176.870 0.044 0.000 1.079 107 L CA 1.754 56.628 54.840 0.056 0.000 0.758 107 L CB -0.625 41.453 42.059 0.032 0.000 0.891 107 L HN 0.462 nan 8.230 nan 0.000 0.433 108 N N -0.931 117.796 118.700 0.044 0.000 2.290 108 N HA -0.076 4.663 4.740 -0.002 0.000 0.179 108 N C 1.866 177.399 175.510 0.039 0.000 1.016 108 N CA 0.975 54.046 53.050 0.035 0.000 0.871 108 N CB -0.117 38.390 38.487 0.033 0.000 0.987 108 N HN 0.125 nan 8.380 nan 0.000 0.431 109 V N 2.023 121.974 119.914 0.061 0.000 2.343 109 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 109 V C 2.483 178.607 176.094 0.049 0.000 1.051 109 V CA 1.841 64.184 62.300 0.072 0.000 1.036 109 V CB -0.856 31.032 31.823 0.109 0.000 0.654 109 V HN 0.260 nan 8.190 nan 0.000 0.451 110 A N -0.206 122.656 122.820 0.071 0.000 1.858 110 A HA -0.261 4.058 4.320 -0.002 0.000 0.216 110 A C 2.390 179.919 177.584 -0.091 0.000 1.190 110 A CA 2.096 54.139 52.037 0.010 0.000 0.617 110 A CB -0.591 18.451 19.000 0.070 0.000 0.827 110 A HN 0.455 nan 8.150 nan 0.000 0.443 111 R N -0.791 119.690 120.500 -0.031 0.000 2.096 111 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 111 R C 2.265 178.542 176.300 -0.038 0.000 1.127 111 R CA 1.376 57.457 56.100 -0.031 0.000 0.968 111 R CB -0.619 29.679 30.300 -0.003 0.000 0.861 111 R HN 0.519 nan 8.270 nan 0.000 0.440 112 G N 0.624 109.410 108.800 -0.025 0.000 2.440 112 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 112 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 112 G C 1.380 176.258 174.900 -0.036 0.000 1.154 112 G CA 0.594 45.689 45.100 -0.008 0.000 0.767 112 G HN 0.229 nan 8.290 nan 0.000 0.552 113 L N -0.443 120.696 121.223 -0.141 0.000 2.141 113 L HA 0.035 4.373 4.340 -0.002 0.000 0.209 113 L C 2.647 179.346 176.870 -0.285 0.000 1.094 113 L CA 0.272 54.947 54.840 -0.276 0.000 0.763 113 L CB -0.381 41.293 42.059 -0.643 0.000 0.908 113 L HN 0.239 nan 8.230 nan 0.000 0.437 114 L N 0.865 121.927 121.223 -0.269 0.000 1.973 114 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 114 L C 2.486 179.436 176.870 0.133 0.000 1.073 114 L CA 2.002 56.832 54.840 -0.018 0.000 0.746 114 L CB -0.606 41.454 42.059 0.002 0.000 0.891 114 L HN 0.388 nan 8.230 nan 0.000 0.433 115 E N -0.705 119.540 120.200 0.075 0.000 2.516 115 E HA -0.046 4.303 4.350 -0.002 0.000 0.199 115 E C 1.617 178.273 176.600 0.092 0.000 1.069 115 E CA 0.702 57.152 56.400 0.084 0.000 0.876 115 E CB -0.243 29.487 29.700 0.049 0.000 0.843 115 E HN 0.553 nan 8.360 nan 0.000 0.530 116 A N 1.616 124.506 122.820 0.116 0.000 1.887 116 A HA -0.071 4.248 4.320 -0.002 0.000 0.212 116 A C 1.832 179.541 177.584 0.209 0.000 1.198 116 A CA 0.526 52.642 52.037 0.132 0.000 0.628 116 A CB -1.145 17.934 19.000 0.131 0.000 0.847 116 A HN 0.634 nan 8.150 nan 0.000 0.449 117 W N 1.008 122.379 121.300 0.118 0.000 2.392 117 W HA -0.092 4.566 4.660 -0.002 0.000 0.279 117 W C 1.788 178.428 176.519 0.201 0.000 1.225 117 W CA 1.287 58.766 57.345 0.224 0.000 1.233 117 W CB -0.076 29.604 29.460 0.366 0.000 1.122 117 W HN 0.298 nan 8.180 nan 0.000 0.561 118 R N -0.014 120.622 120.500 0.227 0.000 2.275 118 R HA -0.085 4.254 4.340 -0.002 0.000 0.199 118 R C 1.805 178.113 176.300 0.014 0.000 0.989 118 R CA 0.994 57.163 56.100 0.115 0.000 1.016 118 R CB -0.056 30.323 30.300 0.132 0.000 0.918 118 R HN 0.088 nan 8.270 nan 0.000 0.473 119 E N 0.321 120.515 120.200 -0.010 0.000 2.140 119 E HA 0.026 4.375 4.350 -0.002 0.000 0.191 119 E C 1.338 177.852 176.600 -0.144 0.000 0.973 119 E CA 0.664 57.032 56.400 -0.053 0.000 0.829 119 E CB 0.320 30.003 29.700 -0.027 0.000 0.781 119 E HN 0.216 nan 8.360 nan 0.000 0.466 120 I N -0.581 119.836 120.570 -0.256 0.000 3.419 120 I HA -0.042 4.127 4.170 -0.002 0.000 0.286 120 I C 0.324 175.954 176.117 -0.812 0.000 1.268 120 I CA 0.662 61.665 61.300 -0.495 0.000 1.414 120 I CB 0.051 37.706 38.000 -0.573 0.000 1.074 120 I HN 0.086 nan 8.210 nan 0.000 0.457 121 H N -1.248 117.622 119.070 -0.334 0.000 2.676 121 H HA 0.236 4.791 4.556 -0.002 0.000 0.238 121 H C 1.443 176.672 175.328 -0.165 0.000 1.276 121 H CA -0.095 55.765 56.048 -0.312 0.000 0.983 121 H CB 0.753 30.204 29.762 -0.518 0.000 2.000 121 H HN -0.113 nan 8.280 nan 0.000 0.584 122 S N 0.618 116.283 115.700 -0.059 0.000 2.469 122 S HA -0.129 4.340 4.470 -0.002 0.000 0.238 122 S C 1.137 175.734 174.600 -0.006 0.000 0.998 122 S CA 1.042 59.228 58.200 -0.024 0.000 0.957 122 S CB -0.029 63.148 63.200 -0.037 0.000 0.764 122 S HN 0.606 nan 8.310 nan 0.000 0.514 123 D N 1.059 121.456 120.400 -0.006 0.000 2.301 123 D HA 0.124 4.763 4.640 -0.002 0.000 0.287 123 D C 0.467 176.774 176.300 0.013 0.000 1.179 123 D CA -0.105 53.896 54.000 0.002 0.000 1.060 123 D CB -0.631 40.168 40.800 -0.002 0.000 1.135 123 D HN 0.588 nan 8.370 nan 0.000 0.531 124 E N 0.000 120.207 120.200 0.011 0.000 2.725 124 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 124 E CA 0.000 56.407 56.400 0.012 0.000 0.976 124 E CB 0.000 29.708 29.700 0.013 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440