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 1t4f_1_M DATA FIRST_RESID 23 DATA SEQUENCE EQETLVRPKP LLLKLLKSVG AQKDTYTMKE VLFYLGQYIM TKRLYDEKQQ DATA SEQUENCE HIVYCSNDLL GDLFGVPSFS VKEHRKIYTM IYRNLVVV 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.614 176.600 0.023 0.000 1.382 23 E CA 0.000 56.410 56.400 0.016 0.000 0.976 23 E CB 0.000 29.708 29.700 0.014 0.000 0.812 24 Q N 0.551 120.365 119.800 0.024 0.000 2.398 24 Q HA 0.107 4.472 4.340 0.041 0.000 0.204 24 Q C 0.248 176.275 176.000 0.045 0.000 0.932 24 Q CA 0.352 56.175 55.803 0.033 0.000 0.916 24 Q CB 0.355 29.111 28.738 0.030 0.000 1.024 24 Q HN 0.357 nan 8.270 nan 0.000 0.504 25 E N 1.380 121.602 120.200 0.037 0.000 2.437 25 E HA -0.018 4.357 4.350 0.041 0.000 0.263 25 E C -0.889 175.744 176.600 0.054 0.000 1.030 25 E CA 0.508 56.932 56.400 0.041 0.000 0.934 25 E CB 0.653 30.369 29.700 0.028 0.000 0.943 25 E HN -0.136 nan 8.360 nan 0.000 0.444 26 T N 4.544 119.135 114.554 0.062 0.000 2.812 26 T HA 0.356 4.731 4.350 0.041 0.000 0.282 26 T C -0.957 173.781 174.700 0.063 0.000 0.990 26 T CA -0.647 61.499 62.100 0.077 0.000 0.960 26 T CB 0.819 69.751 68.868 0.107 0.000 0.948 26 T HN 0.285 nan 8.240 nan 0.000 0.438 27 L N 5.121 126.383 121.223 0.066 0.000 2.295 27 L HA 0.786 5.151 4.340 0.041 0.000 0.285 27 L C -0.329 176.586 176.870 0.076 0.000 1.035 27 L CA -0.339 54.540 54.840 0.065 0.000 0.806 27 L CB 1.274 43.363 42.059 0.050 0.000 1.214 27 L HN 0.580 nan 8.230 nan 0.000 0.426 28 V N 2.108 122.077 119.914 0.091 0.000 3.130 28 V HA 0.721 4.866 4.120 0.041 0.000 0.310 28 V C -0.781 175.389 176.094 0.127 0.000 1.158 28 V CA -1.050 61.303 62.300 0.089 0.000 1.029 28 V CB 2.354 34.202 31.823 0.042 0.000 1.057 28 V HN 0.689 nan 8.190 nan 0.000 0.436 29 R N 2.512 123.071 120.500 0.099 0.000 2.435 29 R HA 0.529 4.894 4.340 0.041 0.000 0.308 29 R C -2.903 173.439 176.300 0.069 0.000 0.975 29 R CA -1.684 54.483 56.100 0.112 0.000 0.867 29 R CB 2.387 32.735 30.300 0.080 0.000 1.171 29 R HN 0.656 nan 8.270 nan 0.000 0.470 30 P HA 0.079 nan 4.420 nan 0.000 0.275 30 P C -0.774 176.524 177.300 -0.003 0.000 1.227 30 P CA -0.263 62.827 63.100 -0.018 0.000 0.781 30 P CB 1.125 32.758 31.700 -0.111 0.000 0.906 31 K N 3.514 123.906 120.400 -0.014 0.000 2.180 31 K HA 0.104 4.449 4.320 0.041 0.000 0.251 31 K C -1.484 175.105 176.600 -0.019 0.000 1.014 31 K CA -1.301 54.982 56.287 -0.007 0.000 0.913 31 K CB -0.565 31.932 32.500 -0.005 0.000 1.008 31 K HN 0.258 nan 8.250 nan 0.000 0.490 32 P HA -0.240 nan 4.420 nan 0.000 0.216 32 P C 1.043 178.320 177.300 -0.038 0.000 1.167 32 P CA 1.313 64.402 63.100 -0.018 0.000 0.914 32 P CB 0.128 31.821 31.700 -0.011 0.000 0.793 33 L N -1.946 119.252 121.223 -0.042 0.000 2.093 33 L HA -0.129 4.236 4.340 0.041 0.000 0.208 33 L C 2.289 179.097 176.870 -0.104 0.000 1.085 33 L CA 1.471 56.273 54.840 -0.062 0.000 0.755 33 L CB -1.429 40.601 42.059 -0.049 0.000 0.904 33 L HN -0.037 nan 8.230 nan 0.000 0.435 34 L N -1.347 119.815 121.223 -0.102 0.000 2.109 34 L HA -0.152 4.212 4.340 0.041 0.000 0.207 34 L C 2.228 178.988 176.870 -0.184 0.000 1.086 34 L CA 1.507 56.256 54.840 -0.151 0.000 0.760 34 L CB -0.562 41.425 42.059 -0.121 0.000 0.910 34 L HN 0.194 nan 8.230 nan 0.000 0.437 35 L N -0.390 120.756 121.223 -0.129 0.000 2.042 35 L HA -0.276 4.089 4.340 0.041 0.000 0.210 35 L C 2.664 179.462 176.870 -0.120 0.000 1.076 35 L CA 1.884 56.656 54.840 -0.113 0.000 0.749 35 L CB -0.345 41.694 42.059 -0.034 0.000 0.893 35 L HN 0.413 nan 8.230 nan 0.000 0.432 36 K N -0.304 120.033 120.400 -0.105 0.000 2.063 36 K HA -0.246 4.099 4.320 0.041 0.000 0.208 36 K C 2.149 178.662 176.600 -0.145 0.000 1.048 36 K CA 1.323 57.552 56.287 -0.096 0.000 0.928 36 K CB -0.134 32.322 32.500 -0.074 0.000 0.713 36 K HN 0.225 nan 8.250 nan 0.000 0.442 37 L N 1.936 123.018 121.223 -0.234 0.000 1.970 37 L HA -0.204 4.161 4.340 0.041 0.000 0.212 37 L C 2.116 178.787 176.870 -0.332 0.000 1.071 37 L CA 1.705 56.300 54.840 -0.410 0.000 0.751 37 L CB -1.167 40.567 42.059 -0.542 0.000 0.889 37 L HN 0.322 nan 8.230 nan 0.000 0.432 38 L N -0.180 120.851 121.223 -0.320 0.000 2.042 38 L HA -0.273 4.091 4.340 0.041 0.000 0.210 38 L C 2.622 179.291 176.870 -0.335 0.000 1.076 38 L CA 1.569 56.188 54.840 -0.369 0.000 0.749 38 L CB -0.564 41.218 42.059 -0.462 0.000 0.893 38 L HN 0.288 nan 8.230 nan 0.000 0.432 39 K N -0.155 120.127 120.400 -0.197 0.000 2.283 39 K HA -0.109 4.236 4.320 0.041 0.000 0.202 39 K C 2.277 178.821 176.600 -0.094 0.000 1.048 39 K CA 1.397 57.611 56.287 -0.122 0.000 0.948 39 K CB -0.100 32.365 32.500 -0.059 0.000 0.742 39 K HN 0.390 nan 8.250 nan 0.000 0.458 40 S N 0.167 115.825 115.700 -0.071 0.000 2.453 40 S HA -0.072 4.423 4.470 0.041 0.000 0.231 40 S C 1.821 176.421 174.600 0.001 0.000 1.005 40 S CA 0.984 59.183 58.200 -0.001 0.000 0.949 40 S CB -0.099 63.154 63.200 0.087 0.000 0.774 40 S HN 0.179 nan 8.310 nan 0.000 0.510 41 V N -3.369 116.513 119.914 -0.054 0.000 3.562 41 V HA 0.682 4.827 4.120 0.041 0.000 0.270 41 V C 0.781 176.814 176.094 -0.101 0.000 1.418 41 V CA 0.203 62.484 62.300 -0.032 0.000 1.033 41 V CB -0.062 31.785 31.823 0.041 0.000 0.820 41 V HN 0.519 nan 8.190 nan 0.000 0.441 42 G N -0.186 108.405 108.800 -0.349 0.000 3.086 42 G HA2 0.755 4.740 3.960 0.041 0.000 0.282 42 G HA3 0.755 4.740 3.960 0.041 0.000 0.282 42 G C -0.678 174.111 174.900 -0.185 0.000 1.343 42 G CA -0.385 44.462 45.100 -0.422 0.000 0.895 42 G HN 0.711 nan 8.290 nan 0.000 0.557 43 A N -0.765 122.043 122.820 -0.020 0.000 2.322 43 A HA 0.630 4.975 4.320 0.041 0.000 0.269 43 A C 0.267 177.903 177.584 0.086 0.000 1.094 43 A CA -0.282 51.787 52.037 0.052 0.000 0.807 43 A CB 0.787 19.845 19.000 0.097 0.000 1.047 43 A HN 0.628 nan 8.150 nan 0.000 0.487 44 Q N 0.674 120.507 119.800 0.056 0.000 2.267 44 Q HA 0.468 4.833 4.340 0.041 0.000 0.255 44 Q C -1.035 174.952 176.000 -0.022 0.000 0.923 44 Q CA 0.064 55.917 55.803 0.083 0.000 0.925 44 Q CB 0.447 29.211 28.738 0.043 0.000 1.195 44 Q HN 0.632 nan 8.270 nan 0.000 0.417 45 K N 2.903 123.222 120.400 -0.134 0.000 2.508 45 K HA 0.240 4.585 4.320 0.041 0.000 0.260 45 K C -0.483 175.980 176.600 -0.229 0.000 0.949 45 K CA -0.885 55.191 56.287 -0.351 0.000 0.834 45 K CB 1.549 33.573 32.500 -0.793 0.000 1.365 45 K HN 0.506 nan 8.250 nan 0.000 0.437 46 D N 0.722 121.034 120.400 -0.148 0.000 2.117 46 D HA -0.088 4.577 4.640 0.041 0.000 0.198 46 D C 0.605 176.893 176.300 -0.020 0.000 0.982 46 D CA 1.619 55.592 54.000 -0.046 0.000 0.828 46 D CB 0.316 41.095 40.800 -0.034 0.000 0.967 46 D HN 0.687 nan 8.370 nan 0.000 0.464 47 T N -2.141 112.347 114.554 -0.110 0.000 2.900 47 T HA 0.570 4.945 4.350 0.041 0.000 0.295 47 T C -0.942 173.680 174.700 -0.131 0.000 1.044 47 T CA -0.873 61.219 62.100 -0.013 0.000 0.995 47 T CB 1.969 70.841 68.868 0.007 0.000 1.072 47 T HN -0.151 nan 8.240 nan 0.000 0.473 48 Y N 0.280 120.599 120.300 0.032 0.000 2.633 48 Y HA 0.697 5.260 4.550 0.022 0.000 0.339 48 Y C 0.977 176.890 175.900 0.022 0.000 1.045 48 Y CA -0.981 57.146 58.100 0.045 0.000 1.098 48 Y CB 1.871 40.375 38.460 0.074 0.000 1.296 48 Y HN 0.983 nan 8.280 nan 0.000 0.494 49 T N -2.124 112.546 114.554 0.194 0.000 2.934 49 T HA 0.277 4.652 4.350 0.041 0.000 0.283 49 T C 0.839 175.579 174.700 0.067 0.000 1.005 49 T CA -0.790 61.367 62.100 0.094 0.000 1.041 49 T CB 1.195 70.095 68.868 0.053 0.000 1.042 49 T HN 0.711 nan 8.240 nan 0.000 0.505 50 M N 1.263 120.870 119.600 0.012 0.000 2.149 50 M HA -0.002 4.503 4.480 0.041 0.000 0.261 50 M C 1.986 178.255 176.300 -0.052 0.000 1.064 50 M CA 1.774 57.036 55.300 -0.064 0.000 1.102 50 M CB -0.860 31.691 32.600 -0.081 0.000 1.369 50 M HN 0.738 nan 8.290 nan 0.000 0.408 51 K N -0.354 120.041 120.400 -0.009 0.000 2.063 51 K HA -0.193 4.152 4.320 0.041 0.000 0.208 51 K C 1.998 178.598 176.600 0.000 0.000 1.048 51 K CA 1.897 58.179 56.287 -0.007 0.000 0.928 51 K CB -0.361 32.134 32.500 -0.010 0.000 0.713 51 K HN 0.537 nan 8.250 nan 0.000 0.442 52 E N 0.520 120.728 120.200 0.013 0.000 2.051 52 E HA -0.161 4.213 4.350 0.041 0.000 0.192 52 E C 2.124 178.755 176.600 0.052 0.000 0.991 52 E CA 1.224 57.630 56.400 0.010 0.000 0.799 52 E CB -0.039 29.757 29.700 0.159 0.000 0.748 52 E HN 0.038 nan 8.360 nan 0.000 0.449 53 V N 1.600 121.549 119.914 0.057 0.000 2.287 53 V HA -0.276 3.869 4.120 0.041 0.000 0.248 53 V C 2.371 178.458 176.094 -0.013 0.000 1.053 53 V CA 1.542 63.842 62.300 -0.001 0.000 1.027 53 V CB -0.472 31.286 31.823 -0.109 0.000 0.646 53 V HN 0.265 nan 8.190 nan 0.000 0.447 54 L N -1.235 119.956 121.223 -0.053 0.000 2.046 54 L HA -0.204 4.161 4.340 0.041 0.000 0.208 54 L C 2.387 179.267 176.870 0.016 0.000 1.077 54 L CA 1.977 56.779 54.840 -0.063 0.000 0.747 54 L CB -0.622 41.373 42.059 -0.107 0.000 0.896 54 L HN 0.393 nan 8.230 nan 0.000 0.432 55 F N -0.193 119.697 119.950 -0.101 0.000 2.075 55 F HA -0.292 4.257 4.527 0.037 0.000 0.297 55 F C 2.368 178.149 175.800 -0.032 0.000 1.113 55 F CA 1.559 59.493 58.000 -0.109 0.000 1.218 55 F CB -0.504 38.359 39.000 -0.229 0.000 0.984 55 F HN -0.050 nan 8.300 nan 0.000 0.472 56 Y N 0.037 120.267 120.300 -0.115 0.000 2.181 56 Y HA -0.184 4.386 4.550 0.033 0.000 0.288 56 Y C 2.307 178.105 175.900 -0.170 0.000 1.146 56 Y CA 1.441 59.419 58.100 -0.202 0.000 1.164 56 Y CB -1.276 37.153 38.460 -0.051 0.000 0.982 56 Y HN 0.217 nan 8.280 nan 0.000 0.515 57 L N -0.024 121.223 121.223 0.040 0.000 2.046 57 L HA -0.062 4.303 4.340 0.041 0.000 0.208 57 L C 2.365 179.269 176.870 0.056 0.000 1.077 57 L CA 2.213 57.066 54.840 0.021 0.000 0.747 57 L CB -1.218 40.835 42.059 -0.009 0.000 0.896 57 L HN 0.174 nan 8.230 nan 0.000 0.432 58 G N -1.381 107.406 108.800 -0.021 0.000 2.421 58 G HA2 -0.249 3.736 3.960 0.041 0.000 0.216 58 G HA3 -0.249 3.736 3.960 0.041 0.000 0.216 58 G C 1.394 176.265 174.900 -0.048 0.000 1.171 58 G CA 0.569 45.657 45.100 -0.019 0.000 0.775 58 G HN 0.444 nan 8.290 nan 0.000 0.543 59 Q N -0.536 119.159 119.800 -0.176 0.000 2.167 59 Q HA -0.092 4.273 4.340 0.041 0.000 0.202 59 Q C 2.122 178.117 176.000 -0.009 0.000 0.970 59 Q CA 1.005 56.724 55.803 -0.140 0.000 0.855 59 Q CB -0.532 28.047 28.738 -0.265 0.000 0.911 59 Q HN 0.707 nan 8.270 nan 0.000 0.438 60 Y N 0.957 121.209 120.300 -0.079 0.000 2.163 60 Y HA -0.162 4.415 4.550 0.046 0.000 0.288 60 Y C 2.081 177.953 175.900 -0.046 0.000 1.136 60 Y CA 1.248 59.309 58.100 -0.064 0.000 1.147 60 Y CB -0.276 38.138 38.460 -0.077 0.000 0.987 60 Y HN -0.020 nan 8.280 nan 0.000 0.509 61 I N -0.197 120.425 120.570 0.087 0.000 2.163 61 I HA -0.395 3.800 4.170 0.041 0.000 0.243 61 I C 2.467 178.573 176.117 -0.018 0.000 1.085 61 I CA 1.800 63.117 61.300 0.029 0.000 1.347 61 I CB -0.382 37.706 38.000 0.147 0.000 1.044 61 I HN 0.346 nan 8.210 nan 0.000 0.408 62 M N -0.570 119.064 119.600 0.058 0.000 2.067 62 M HA -0.222 4.283 4.480 0.041 0.000 0.260 62 M C 2.525 178.812 176.300 -0.020 0.000 1.069 62 M CA 2.133 57.510 55.300 0.128 0.000 1.117 62 M CB -0.770 31.893 32.600 0.105 0.000 1.334 62 M HN 0.225 nan 8.290 nan 0.000 0.407 63 T N 0.492 114.993 114.554 -0.088 0.000 2.803 63 T HA -0.129 4.246 4.350 0.041 0.000 0.269 63 T C 1.595 176.170 174.700 -0.209 0.000 1.052 63 T CA 1.339 63.363 62.100 -0.128 0.000 1.136 63 T CB -0.041 68.753 68.868 -0.124 0.000 0.864 63 T HN 0.284 nan 8.240 nan 0.000 0.467 64 K N 0.136 120.343 120.400 -0.321 0.000 2.404 64 K HA 0.154 4.499 4.320 0.041 0.000 0.194 64 K C 0.092 176.507 176.600 -0.308 0.000 1.023 64 K CA -0.187 55.893 56.287 -0.345 0.000 1.094 64 K CB 0.336 32.526 32.500 -0.516 0.000 0.841 64 K HN 0.095 nan 8.250 nan 0.000 0.523 65 R N 0.662 120.952 120.500 -0.351 0.000 3.322 65 R HA -0.192 4.173 4.340 0.041 0.000 0.253 65 R C 0.565 176.522 176.300 -0.572 0.000 0.987 65 R CA 0.381 56.120 56.100 -0.603 0.000 0.666 65 R CB -2.666 27.369 30.300 -0.442 0.000 1.072 65 R HN 0.324 nan 8.270 nan 0.000 0.447 66 L N -0.213 120.768 121.223 -0.405 0.000 2.395 66 L HA -0.044 4.321 4.340 0.041 0.000 0.218 66 L C 1.237 177.999 176.870 -0.179 0.000 1.130 66 L CA 0.581 55.288 54.840 -0.223 0.000 0.826 66 L CB -0.346 41.644 42.059 -0.115 0.000 0.941 66 L HN 0.258 nan 8.230 nan 0.000 0.451 67 Y N -1.486 118.766 120.300 -0.080 0.000 2.298 67 Y HA 0.388 4.962 4.550 0.040 0.000 0.329 67 Y C 0.180 176.032 175.900 -0.080 0.000 1.293 67 Y CA -2.227 55.818 58.100 -0.092 0.000 1.388 67 Y CB -0.045 38.364 38.460 -0.086 0.000 1.309 67 Y HN -0.157 nan 8.280 nan 0.000 0.544 68 D N 1.285 121.786 120.400 0.169 0.000 2.317 68 D HA 0.021 4.686 4.640 0.041 0.000 0.252 68 D C 0.865 177.283 176.300 0.196 0.000 1.174 68 D CA -0.096 53.951 54.000 0.077 0.000 0.866 68 D CB 1.197 41.990 40.800 -0.010 0.000 1.127 68 D HN 0.776 nan 8.370 nan 0.000 0.467 69 E N 3.099 123.386 120.200 0.145 0.000 2.130 69 E HA -0.191 4.184 4.350 0.041 0.000 0.196 69 E C 0.922 177.565 176.600 0.073 0.000 0.998 69 E CA 1.516 58.020 56.400 0.173 0.000 0.806 69 E CB 0.233 29.980 29.700 0.078 0.000 0.738 69 E HN 0.287 nan 8.360 nan 0.000 0.459 70 K N -0.266 120.146 120.400 0.020 0.000 2.404 70 K HA 0.099 4.444 4.320 0.041 0.000 0.194 70 K C 0.178 176.747 176.600 -0.052 0.000 1.023 70 K CA 0.197 56.476 56.287 -0.012 0.000 1.094 70 K CB 0.635 33.127 32.500 -0.015 0.000 0.841 70 K HN 0.204 nan 8.250 nan 0.000 0.523 71 Q N 0.650 120.392 119.800 -0.097 0.000 3.966 71 Q HA 0.097 4.462 4.340 0.041 0.000 0.198 71 Q C -0.318 175.482 176.000 -0.334 0.000 0.872 71 Q CA 0.043 55.683 55.803 -0.271 0.000 0.767 71 Q CB 0.487 29.056 28.738 -0.282 0.000 1.516 71 Q HN 0.037 nan 8.270 nan 0.000 0.434 72 Q N -0.110 119.550 119.800 -0.233 0.000 2.561 72 Q HA -0.158 4.207 4.340 0.041 0.000 0.217 72 Q C 0.378 176.276 176.000 -0.169 0.000 0.980 72 Q CA 1.364 57.025 55.803 -0.236 0.000 0.927 72 Q CB -0.097 28.396 28.738 -0.407 0.000 0.980 72 Q HN 0.702 nan 8.270 nan 0.000 0.525 73 H N -1.972 117.080 119.070 -0.031 0.000 2.539 73 H HA 0.224 4.805 4.556 0.041 0.000 0.269 73 H C 0.046 175.379 175.328 0.009 0.000 0.980 73 H CA -0.313 55.735 56.048 0.000 0.000 1.152 73 H CB 0.338 30.113 29.762 0.021 0.000 1.407 73 H HN -0.019 nan 8.280 nan 0.000 0.564 74 I N 2.146 122.645 120.570 -0.119 0.000 2.378 74 I HA 0.259 4.454 4.170 0.041 0.000 0.291 74 I C -0.457 175.597 176.117 -0.105 0.000 0.992 74 I CA -1.064 60.190 61.300 -0.077 0.000 1.154 74 I CB 1.827 39.776 38.000 -0.086 0.000 1.315 74 I HN 0.007 nan 8.210 nan 0.000 0.448 75 V N 7.533 127.271 119.914 -0.293 0.000 2.448 75 V HA 0.296 4.441 4.120 0.041 0.000 0.295 75 V C -0.849 175.062 176.094 -0.305 0.000 1.025 75 V CA -0.819 61.253 62.300 -0.381 0.000 0.859 75 V CB 1.901 33.218 31.823 -0.843 0.000 0.988 75 V HN 0.533 nan 8.190 nan 0.000 0.431 76 Y N 5.019 125.198 120.300 -0.201 0.000 2.369 76 Y HA 0.428 5.003 4.550 0.043 0.000 0.337 76 Y C 0.925 176.778 175.900 -0.078 0.000 0.961 76 Y CA -0.661 57.372 58.100 -0.113 0.000 1.186 76 Y CB 1.234 39.647 38.460 -0.079 0.000 1.139 76 Y HN 0.815 nan 8.280 nan 0.000 0.494 77 C N 0.879 119.934 119.300 -0.408 0.000 3.336 77 C HA 0.235 4.719 4.460 0.041 0.000 0.291 77 C C 2.241 177.093 174.990 -0.231 0.000 1.363 77 C CA 0.240 59.141 59.018 -0.195 0.000 1.737 77 C CB -0.874 26.840 27.740 -0.042 0.000 2.274 77 C HN 0.836 nan 8.230 nan 0.000 0.663 78 S N 2.325 117.709 115.700 -0.526 0.000 2.387 78 S HA -0.172 4.323 4.470 0.041 0.000 0.230 78 S C 1.168 175.751 174.600 -0.028 0.000 1.035 78 S CA 1.928 59.973 58.200 -0.258 0.000 1.014 78 S CB -0.620 62.406 63.200 -0.291 0.000 0.836 78 S HN 0.866 nan 8.310 nan 0.000 0.466 79 N N 0.990 119.728 118.700 0.063 0.000 2.327 79 N HA 0.170 4.935 4.740 0.041 0.000 0.231 79 N C -0.575 174.959 175.510 0.040 0.000 1.130 79 N CA -0.111 52.986 53.050 0.078 0.000 0.845 79 N CB 0.384 38.943 38.487 0.119 0.000 1.073 79 N HN 0.363 nan 8.380 nan 0.000 0.496 80 D N 0.080 120.492 120.400 0.020 0.000 2.570 80 D HA 0.066 4.731 4.640 0.041 0.000 0.244 80 D C 0.584 176.899 176.300 0.024 0.000 1.178 80 D CA -0.654 53.365 54.000 0.032 0.000 0.881 80 D CB 2.029 42.856 40.800 0.045 0.000 1.453 80 D HN -0.145 nan 8.370 nan 0.000 0.447 81 L N 2.585 123.836 121.223 0.047 0.000 2.043 81 L HA -0.147 4.218 4.340 0.041 0.000 0.212 81 L C 2.146 178.977 176.870 -0.066 0.000 1.075 81 L CA 1.737 56.575 54.840 -0.005 0.000 0.752 81 L CB -0.851 41.203 42.059 -0.008 0.000 0.891 81 L HN 0.575 nan 8.230 nan 0.000 0.432 82 L N 0.000 121.180 121.223 -0.072 0.000 2.079 82 L HA -0.070 4.295 4.340 0.041 0.000 0.210 82 L C 2.341 179.103 176.870 -0.181 0.000 1.081 82 L CA 2.127 56.832 54.840 -0.224 0.000 0.752 82 L CB -1.499 40.456 42.059 -0.174 0.000 0.896 82 L HN 0.340 nan 8.230 nan 0.000 0.433 83 G N -1.302 107.456 108.800 -0.071 0.000 2.422 83 G HA2 -0.246 3.738 3.960 0.041 0.000 0.218 83 G HA3 -0.246 3.738 3.960 0.041 0.000 0.218 83 G C 1.273 176.179 174.900 0.010 0.000 1.146 83 G CA 0.808 45.893 45.100 -0.025 0.000 0.769 83 G HN 0.443 nan 8.290 nan 0.000 0.547 84 D N 0.398 120.795 120.400 -0.005 0.000 2.144 84 D HA -0.023 4.642 4.640 0.041 0.000 0.200 84 D C 2.641 178.959 176.300 0.029 0.000 0.978 84 D CA 0.362 54.368 54.000 0.010 0.000 0.833 84 D CB -0.066 40.732 40.800 -0.002 0.000 0.961 84 D HN 0.296 nan 8.370 nan 0.000 0.470 85 L N -0.238 120.996 121.223 0.018 0.000 2.005 85 L HA -0.126 4.239 4.340 0.041 0.000 0.207 85 L C 2.356 179.372 176.870 0.243 0.000 1.072 85 L CA 0.808 55.694 54.840 0.077 0.000 0.744 85 L CB -0.297 41.770 42.059 0.012 0.000 0.895 85 L HN -0.053 nan 8.230 nan 0.000 0.433 86 F N 0.289 120.206 119.950 -0.055 0.000 2.325 86 F HA 0.083 4.632 4.527 0.038 0.000 0.299 86 F C 1.969 177.745 175.800 -0.039 0.000 1.090 86 F CA 0.778 58.737 58.000 -0.068 0.000 1.392 86 F CB -1.041 37.901 39.000 -0.096 0.000 1.053 86 F HN 0.248 nan 8.300 nan 0.000 0.521 87 G N 0.451 109.352 108.800 0.167 0.000 2.147 87 G HA2 -0.129 3.856 3.960 0.041 0.000 0.244 87 G HA3 -0.129 3.856 3.960 0.041 0.000 0.244 87 G C -0.063 174.886 174.900 0.082 0.000 1.005 87 G CA 0.296 45.448 45.100 0.087 0.000 0.713 87 G HN 0.678 nan 8.290 nan 0.000 0.515 88 V N -3.999 115.985 119.914 0.117 0.000 3.007 88 V HA 0.906 5.051 4.120 0.041 0.000 0.311 88 V C -1.269 174.853 176.094 0.046 0.000 1.120 88 V CA -1.247 61.112 62.300 0.099 0.000 0.980 88 V CB 2.041 33.955 31.823 0.153 0.000 1.033 88 V HN -0.023 nan 8.190 nan 0.000 0.429 89 P HA 0.111 nan 4.420 nan 0.000 0.224 89 P C 0.416 177.467 177.300 -0.416 0.000 1.157 89 P CA 1.243 64.203 63.100 -0.233 0.000 0.799 89 P CB 0.454 32.077 31.700 -0.127 0.000 0.809 90 S N -0.834 114.815 115.700 -0.086 0.000 2.636 90 S HA 0.703 5.198 4.470 0.041 0.000 0.268 90 S C -1.159 173.583 174.600 0.237 0.000 1.159 90 S CA -0.844 57.334 58.200 -0.037 0.000 0.815 90 S CB 1.286 64.480 63.200 -0.010 0.000 1.130 90 S HN 0.159 nan 8.310 nan 0.000 0.471 91 F N -1.775 118.230 119.950 0.091 0.000 2.770 91 F HA 0.823 5.377 4.527 0.045 0.000 0.313 91 F C -0.832 175.056 175.800 0.146 0.000 1.154 91 F CA -0.708 57.368 58.000 0.127 0.000 0.923 91 F CB 1.059 40.161 39.000 0.169 0.000 1.301 91 F HN 0.797 nan 8.300 nan 0.000 0.449 92 S N 0.629 116.537 115.700 0.347 0.000 2.525 92 S HA 0.518 5.013 4.470 0.041 0.000 0.290 92 S C 0.467 175.315 174.600 0.414 0.000 1.152 92 S CA -0.408 57.954 58.200 0.269 0.000 1.072 92 S CB 1.625 64.963 63.200 0.230 0.000 1.027 92 S HN 0.746 nan 8.310 nan 0.000 0.500 93 V N 5.040 125.159 119.914 0.341 0.000 2.867 93 V HA -0.062 4.082 4.120 0.041 0.000 0.260 93 V C 1.960 178.284 176.094 0.384 0.000 1.099 93 V CA 1.367 63.899 62.300 0.387 0.000 1.122 93 V CB -0.550 31.442 31.823 0.281 0.000 0.708 93 V HN 0.720 nan 8.190 nan 0.000 0.490 94 K N 0.318 120.868 120.400 0.249 0.000 2.459 94 K HA 0.052 4.397 4.320 0.041 0.000 0.193 94 K C 0.770 177.378 176.600 0.013 0.000 1.030 94 K CA 0.238 56.570 56.287 0.075 0.000 1.026 94 K CB -0.058 32.418 32.500 -0.040 0.000 0.809 94 K HN 0.575 nan 8.250 nan 0.000 0.504 95 E N 1.306 121.631 120.200 0.207 0.000 1.979 95 E HA 0.012 4.387 4.350 0.041 0.000 0.285 95 E C 0.316 177.085 176.600 0.281 0.000 1.188 95 E CA -0.211 56.294 56.400 0.175 0.000 1.214 95 E CB 0.180 29.994 29.700 0.190 0.000 1.210 95 E HN 0.148 nan 8.360 nan 0.000 0.477 96 H N 1.104 120.245 119.070 0.118 0.000 2.319 96 H HA -0.164 4.418 4.556 0.044 0.000 0.299 96 H C 2.068 177.489 175.328 0.155 0.000 1.092 96 H CA 1.391 57.536 56.048 0.161 0.000 1.302 96 H CB -0.038 29.783 29.762 0.099 0.000 1.373 96 H HN 0.302 nan 8.280 nan 0.000 0.497 97 R N 1.139 121.750 120.500 0.186 0.000 2.091 97 R HA -0.153 4.212 4.340 0.041 0.000 0.238 97 R C 2.273 178.625 176.300 0.088 0.000 1.136 97 R CA 1.827 57.985 56.100 0.098 0.000 0.959 97 R CB -0.055 30.266 30.300 0.035 0.000 0.856 97 R HN 0.280 nan 8.270 nan 0.000 0.437 98 K N 0.481 120.915 120.400 0.055 0.000 2.026 98 K HA -0.135 4.210 4.320 0.041 0.000 0.208 98 K C 2.114 178.620 176.600 -0.157 0.000 1.048 98 K CA 1.765 58.030 56.287 -0.037 0.000 0.929 98 K CB -0.140 32.352 32.500 -0.013 0.000 0.713 98 K HN 0.229 nan 8.250 nan 0.000 0.439 99 I N 0.156 120.666 120.570 -0.099 0.000 2.179 99 I HA -0.285 3.910 4.170 0.041 0.000 0.242 99 I C 2.032 178.018 176.117 -0.218 0.000 1.088 99 I CA 1.267 62.415 61.300 -0.254 0.000 1.357 99 I CB -0.340 37.625 38.000 -0.060 0.000 1.051 99 I HN 0.187 nan 8.210 nan 0.000 0.409 100 Y N 1.307 121.541 120.300 -0.109 0.000 2.145 100 Y HA -0.293 4.280 4.550 0.038 0.000 0.286 100 Y C 3.125 179.056 175.900 0.050 0.000 1.145 100 Y CA 2.176 60.261 58.100 -0.024 0.000 1.148 100 Y CB -1.035 37.483 38.460 0.097 0.000 0.981 100 Y HN 0.316 nan 8.280 nan 0.000 0.507 101 T N -2.710 111.941 114.554 0.163 0.000 2.788 101 T HA -0.217 4.158 4.350 0.041 0.000 0.268 101 T C 1.865 176.520 174.700 -0.074 0.000 1.044 101 T CA 1.541 63.691 62.100 0.083 0.000 1.139 101 T CB -0.313 68.552 68.868 -0.004 0.000 0.867 101 T HN 0.078 nan 8.240 nan 0.000 0.454 102 M N 0.890 120.287 119.600 -0.337 0.000 2.175 102 M HA 0.216 4.721 4.480 0.041 0.000 0.264 102 M C 2.390 178.396 176.300 -0.489 0.000 1.063 102 M CA 0.853 55.784 55.300 -0.616 0.000 1.119 102 M CB -1.142 30.595 32.600 -1.437 0.000 1.377 102 M HN 0.349 nan 8.290 nan 0.000 0.415 103 I N -1.408 118.911 120.570 -0.418 0.000 2.252 103 I HA -0.319 3.876 4.170 0.041 0.000 0.245 103 I C 2.219 178.258 176.117 -0.129 0.000 1.102 103 I CA 1.339 62.516 61.300 -0.205 0.000 1.385 103 I CB -0.518 37.312 38.000 -0.283 0.000 1.064 103 I HN 0.148 nan 8.210 nan 0.000 0.414 104 Y N 0.883 121.122 120.300 -0.100 0.000 2.274 104 Y HA -0.187 4.381 4.550 0.030 0.000 0.290 104 Y C 2.532 178.403 175.900 -0.048 0.000 1.145 104 Y CA 1.151 59.222 58.100 -0.049 0.000 1.203 104 Y CB -0.214 38.233 38.460 -0.022 0.000 0.984 104 Y HN 0.025 nan 8.280 nan 0.000 0.533 105 R N -0.004 120.545 120.500 0.081 0.000 2.328 105 R HA -0.095 4.270 4.340 0.041 0.000 0.207 105 R C 0.359 176.674 176.300 0.024 0.000 1.056 105 R CA 1.047 57.166 56.100 0.032 0.000 1.016 105 R CB -0.322 29.970 30.300 -0.014 0.000 0.872 105 R HN 0.413 nan 8.270 nan 0.000 0.471 106 N N -0.111 118.601 118.700 0.019 0.000 2.235 106 N HA 0.128 4.893 4.740 0.041 0.000 0.231 106 N C -1.157 174.352 175.510 -0.001 0.000 1.177 106 N CA -0.173 52.885 53.050 0.013 0.000 0.874 106 N CB 0.697 39.200 38.487 0.027 0.000 1.097 106 N HN -0.015 nan 8.380 nan 0.000 0.518 107 L N -4.597 116.636 121.223 0.017 0.000 2.801 107 L HA 0.736 5.101 4.340 0.041 0.000 0.264 107 L C -1.177 175.728 176.870 0.058 0.000 1.086 107 L CA -1.258 53.593 54.840 0.019 0.000 0.920 107 L CB 0.860 42.909 42.059 -0.018 0.000 1.529 107 L HN -0.353 nan 8.230 nan 0.000 0.399 108 V N 0.643 120.593 119.914 0.060 0.000 2.656 108 V HA 0.646 4.791 4.120 0.041 0.000 0.307 108 V C -0.332 175.815 176.094 0.088 0.000 1.051 108 V CA -0.736 61.608 62.300 0.074 0.000 0.893 108 V CB 2.037 33.892 31.823 0.053 0.000 0.999 108 V HN 0.640 nan 8.190 nan 0.000 0.426 109 V N 5.621 125.602 119.914 0.112 0.000 2.583 109 V HA 0.377 4.522 4.120 0.041 0.000 0.287 109 V C 0.304 176.446 176.094 0.078 0.000 1.051 109 V CA -0.010 62.360 62.300 0.117 0.000 1.010 109 V CB 1.490 33.408 31.823 0.157 0.000 0.988 109 V HN 0.624 nan 8.190 nan 0.000 0.478 110 V N 0.000 119.956 119.914 0.070 0.000 2.409 110 V HA 0.000 4.145 4.120 0.041 0.000 0.244 110 V CA 0.000 62.331 62.300 0.052 0.000 1.235 110 V CB 0.000 31.851 31.823 0.047 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556