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 1tr0_1_N DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.009 0.000 1.349 3 T CB 0.000 68.873 68.868 0.008 0.000 0.612 4 R N 2.918 123.426 120.500 0.013 0.000 2.210 4 R HA 0.485 4.826 4.340 0.000 0.000 0.338 4 R C -0.244 176.067 176.300 0.018 0.000 1.062 4 R CA 0.099 56.208 56.100 0.015 0.000 0.902 4 R CB 1.267 31.578 30.300 0.019 0.000 1.050 4 R HN 0.308 nan 8.270 nan 0.000 0.461 5 T N 4.015 118.579 114.554 0.017 0.000 2.727 5 T HA 0.305 4.655 4.350 0.000 0.000 0.298 5 T C -1.435 173.281 174.700 0.027 0.000 0.942 5 T CA -1.691 60.422 62.100 0.020 0.000 0.997 5 T CB 0.532 69.410 68.868 0.017 0.000 0.917 5 T HN 0.369 nan 8.240 nan 0.000 0.487 6 P HA 0.341 nan 4.420 nan 0.000 0.272 6 P C -0.825 176.512 177.300 0.061 0.000 1.223 6 P CA -0.661 62.471 63.100 0.055 0.000 0.784 6 P CB 0.688 32.428 31.700 0.066 0.000 0.923 7 K N 2.019 122.463 120.400 0.074 0.000 2.267 7 K HA 0.300 4.620 4.320 0.000 0.000 0.282 7 K C -0.118 176.615 176.600 0.222 0.000 1.078 7 K CA -0.251 56.091 56.287 0.092 0.000 0.903 7 K CB -0.514 31.943 32.500 -0.073 0.000 1.111 7 K HN 0.380 nan 8.250 nan 0.000 0.475 8 L N 3.525 124.842 121.223 0.157 0.000 2.467 8 L HA 0.228 4.568 4.340 0.000 0.000 0.270 8 L C -0.140 176.801 176.870 0.118 0.000 1.205 8 L CA -0.677 54.234 54.840 0.119 0.000 0.828 8 L CB 0.803 42.888 42.059 0.043 0.000 1.101 8 L HN 0.271 nan 8.230 nan 0.000 0.479 9 V N 2.219 122.147 119.914 0.022 0.000 2.417 9 V HA 0.330 4.450 4.120 0.000 0.000 0.291 9 V C -0.096 175.937 176.094 -0.102 0.000 1.024 9 V CA -0.688 61.525 62.300 -0.145 0.000 0.861 9 V CB 1.780 33.472 31.823 -0.220 0.000 0.985 9 V HN 0.586 nan 8.190 nan 0.000 0.436 10 K N 3.541 123.748 120.400 -0.321 0.000 2.206 10 K HA 0.390 4.711 4.320 0.000 0.000 0.264 10 K C -0.601 175.810 176.600 -0.315 0.000 0.967 10 K CA -0.342 55.716 56.287 -0.382 0.000 0.844 10 K CB 0.718 32.777 32.500 -0.735 0.000 1.099 10 K HN 0.802 nan 8.250 nan 0.000 0.441 11 H N 3.342 122.338 119.070 -0.123 0.000 2.638 11 H HA 0.355 4.911 4.556 0.000 0.000 0.303 11 H C -1.066 174.303 175.328 0.068 0.000 1.034 11 H CA -0.524 55.525 56.048 0.002 0.000 1.225 11 H CB 0.888 30.737 29.762 0.146 0.000 1.394 11 H HN 0.577 nan 8.280 nan 0.000 0.477 12 T N 6.527 121.016 114.554 -0.108 0.000 2.758 12 T HA 0.225 4.575 4.350 0.000 0.000 0.285 12 T C -0.422 174.227 174.700 -0.084 0.000 0.981 12 T CA -0.608 61.476 62.100 -0.027 0.000 0.965 12 T CB 0.983 69.934 68.868 0.138 0.000 0.927 12 T HN 0.416 nan 8.240 nan 0.000 0.448 13 L N 5.461 126.711 121.223 0.045 0.000 2.313 13 L HA 0.626 4.966 4.340 0.000 0.000 0.283 13 L C -1.317 175.715 176.870 0.270 0.000 1.013 13 L CA -0.532 54.410 54.840 0.171 0.000 0.816 13 L CB 0.735 43.014 42.059 0.367 0.000 1.236 13 L HN 0.565 nan 8.230 nan 0.000 0.419 14 L N 4.638 125.930 121.223 0.116 0.000 2.317 14 L HA 0.717 5.057 4.340 0.000 0.000 0.281 14 L C 0.129 177.164 176.870 0.275 0.000 1.024 14 L CA -0.547 54.346 54.840 0.089 0.000 0.810 14 L CB 1.842 43.700 42.059 -0.334 0.000 1.240 14 L HN 0.755 nan 8.230 nan 0.000 0.427 15 T N 0.160 114.949 114.554 0.392 0.000 2.916 15 T HA 0.638 4.988 4.350 0.000 0.000 0.292 15 T C -0.667 174.106 174.700 0.120 0.000 1.064 15 T CA -0.953 61.271 62.100 0.207 0.000 1.011 15 T CB 2.693 71.492 68.868 -0.115 0.000 1.152 15 T HN 0.638 nan 8.240 nan 0.000 0.510 16 R N 0.977 121.383 120.500 -0.156 0.000 2.628 16 R HA 0.596 4.937 4.340 0.000 0.000 0.288 16 R C -1.543 174.543 176.300 -0.357 0.000 0.980 16 R CA -0.856 55.135 56.100 -0.182 0.000 0.891 16 R CB 1.287 31.480 30.300 -0.179 0.000 1.188 16 R HN 0.637 nan 8.270 nan 0.000 0.450 17 F N 2.698 122.639 119.950 -0.015 0.000 2.385 17 F HA 0.358 4.886 4.527 0.000 0.000 0.336 17 F C 0.810 176.579 175.800 -0.052 0.000 1.100 17 F CA -0.400 57.559 58.000 -0.069 0.000 1.116 17 F CB 1.119 40.084 39.000 -0.057 0.000 1.166 17 F HN 0.255 nan 8.300 nan 0.000 0.511 18 K N 1.878 122.331 120.400 0.089 0.000 2.518 18 K HA -0.084 4.236 4.320 0.000 0.000 0.276 18 K C 0.439 177.081 176.600 0.070 0.000 0.974 18 K CA 0.032 56.344 56.287 0.042 0.000 0.986 18 K CB 0.367 32.872 32.500 0.009 0.000 0.901 18 K HN 0.570 nan 8.250 nan 0.000 0.497 19 D N 2.165 122.591 120.400 0.043 0.000 2.190 19 D HA -0.198 4.443 4.640 0.000 0.000 0.200 19 D C 1.634 177.958 176.300 0.039 0.000 0.992 19 D CA 1.356 55.383 54.000 0.044 0.000 0.854 19 D CB 0.136 40.952 40.800 0.027 0.000 0.936 19 D HN 0.649 nan 8.370 nan 0.000 0.462 20 E N 0.549 120.767 120.200 0.030 0.000 2.427 20 E HA -0.105 4.246 4.350 0.000 0.000 0.196 20 E C 0.527 177.142 176.600 0.025 0.000 1.028 20 E CA 0.104 56.517 56.400 0.023 0.000 0.864 20 E CB 0.075 29.784 29.700 0.014 0.000 0.813 20 E HN 0.164 nan 8.360 nan 0.000 0.514 21 I N 4.007 124.599 120.570 0.036 0.000 2.533 21 I HA 0.010 4.180 4.170 0.000 0.000 0.284 21 I C 0.988 177.107 176.117 0.003 0.000 1.109 21 I CA 0.044 61.360 61.300 0.026 0.000 1.412 21 I CB 0.389 38.416 38.000 0.045 0.000 1.396 21 I HN -0.010 nan 8.210 nan 0.000 0.543 22 T N 3.801 118.352 114.554 -0.005 0.000 2.882 22 T HA 0.226 4.576 4.350 0.000 0.000 0.287 22 T C 1.315 175.995 174.700 -0.033 0.000 1.014 22 T CA -0.620 61.475 62.100 -0.008 0.000 1.049 22 T CB 1.669 70.536 68.868 -0.003 0.000 1.001 22 T HN 0.611 nan 8.240 nan 0.000 0.525 23 R N 0.751 121.243 120.500 -0.013 0.000 2.103 23 R HA -0.169 4.171 4.340 0.000 0.000 0.242 23 R C 2.058 178.347 176.300 -0.018 0.000 1.142 23 R CA 2.110 58.205 56.100 -0.009 0.000 0.960 23 R CB -0.442 29.873 30.300 0.025 0.000 0.858 23 R HN 0.881 nan 8.270 nan 0.000 0.439 24 E N 0.079 120.271 120.200 -0.013 0.000 2.077 24 E HA -0.230 4.120 4.350 0.000 0.000 0.193 24 E C 2.197 178.771 176.600 -0.043 0.000 0.989 24 E CA 1.360 57.749 56.400 -0.019 0.000 0.800 24 E CB -0.040 29.649 29.700 -0.017 0.000 0.746 24 E HN 0.511 nan 8.360 nan 0.000 0.452 25 Q N 0.179 119.954 119.800 -0.043 0.000 2.084 25 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 25 Q C 2.285 178.282 176.000 -0.005 0.000 0.978 25 Q CA 1.065 56.844 55.803 -0.039 0.000 0.844 25 Q CB -0.062 28.697 28.738 0.035 0.000 0.898 25 Q HN 0.322 nan 8.270 nan 0.000 0.426 26 I N 0.895 121.415 120.570 -0.084 0.000 2.252 26 I HA -0.260 3.910 4.170 0.000 0.000 0.245 26 I C 1.563 177.649 176.117 -0.052 0.000 1.102 26 I CA 0.937 62.117 61.300 -0.199 0.000 1.385 26 I CB -0.184 37.498 38.000 -0.530 0.000 1.064 26 I HN 0.129 nan 8.210 nan 0.000 0.414 27 D N 0.813 121.194 120.400 -0.031 0.000 2.117 27 D HA -0.157 4.483 4.640 0.000 0.000 0.197 27 D C 1.934 178.234 176.300 -0.001 0.000 0.987 27 D CA 1.104 55.109 54.000 0.010 0.000 0.829 27 D CB -0.458 40.361 40.800 0.031 0.000 0.961 27 D HN 0.259 nan 8.370 nan 0.000 0.460 28 N N -0.031 118.642 118.700 -0.045 0.000 2.084 28 N HA -0.157 4.583 4.740 0.000 0.000 0.190 28 N C 1.941 177.398 175.510 -0.088 0.000 1.030 28 N CA 0.781 53.769 53.050 -0.103 0.000 0.849 28 N CB -0.583 37.780 38.487 -0.207 0.000 1.012 28 N HN 0.391 nan 8.380 nan 0.000 0.423 29 Y N 1.108 121.439 120.300 0.052 0.000 2.242 29 Y HA 0.008 4.558 4.550 0.000 0.000 0.291 29 Y C 2.323 178.271 175.900 0.080 0.000 1.137 29 Y CA 0.471 58.651 58.100 0.133 0.000 1.181 29 Y CB -0.090 38.529 38.460 0.265 0.000 0.989 29 Y HN 0.002 nan 8.280 nan 0.000 0.527 30 I N -0.020 120.641 120.570 0.151 0.000 2.286 30 I HA -0.324 3.846 4.170 0.000 0.000 0.248 30 I C 1.720 177.827 176.117 -0.017 0.000 1.115 30 I CA 0.954 62.257 61.300 0.005 0.000 1.392 30 I CB -0.365 37.497 38.000 -0.230 0.000 1.065 30 I HN 0.304 nan 8.210 nan 0.000 0.418 31 N N 0.943 119.647 118.700 0.007 0.000 2.120 31 N HA -0.186 4.554 4.740 0.000 0.000 0.188 31 N C 1.426 176.908 175.510 -0.046 0.000 1.024 31 N CA 1.411 54.462 53.050 0.002 0.000 0.852 31 N CB -0.512 37.980 38.487 0.009 0.000 1.003 31 N HN 0.310 nan 8.380 nan 0.000 0.424 32 D N -0.115 120.272 120.400 -0.022 0.000 2.149 32 D HA -0.157 4.483 4.640 0.000 0.000 0.198 32 D C 1.747 177.846 176.300 -0.336 0.000 0.990 32 D CA 0.716 54.688 54.000 -0.046 0.000 0.839 32 D CB -0.375 40.539 40.800 0.190 0.000 0.948 32 D HN 0.445 nan 8.370 nan 0.000 0.460 33 Y N 0.965 120.851 120.300 -0.689 0.000 2.184 33 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 33 Y C 2.360 177.626 175.900 -1.057 0.000 1.129 33 Y CA 1.127 58.480 58.100 -1.245 0.000 1.144 33 Y CB 0.165 38.025 38.460 -1.001 0.000 0.995 33 Y HN -0.072 nan 8.280 nan 0.000 0.513 34 T N 0.353 114.574 114.554 -0.555 0.000 2.759 34 T HA -0.245 4.105 4.350 0.000 0.000 0.269 34 T C 1.423 175.941 174.700 -0.303 0.000 1.042 34 T CA 1.641 63.471 62.100 -0.451 0.000 1.140 34 T CB -0.542 68.331 68.868 0.007 0.000 0.864 34 T HN 0.339 nan 8.240 nan 0.000 0.455 35 N N 0.849 119.412 118.700 -0.227 0.000 2.348 35 N HA -0.016 4.724 4.740 0.000 0.000 0.185 35 N C 1.554 176.963 175.510 -0.168 0.000 1.019 35 N CA 0.667 53.625 53.050 -0.153 0.000 0.880 35 N CB -0.482 37.937 38.487 -0.113 0.000 0.965 35 N HN 0.390 nan 8.380 nan 0.000 0.437 36 L N -0.263 120.807 121.223 -0.254 0.000 2.191 36 L HA -0.116 4.224 4.340 0.000 0.000 0.212 36 L C 2.142 178.960 176.870 -0.087 0.000 1.103 36 L CA 0.455 55.196 54.840 -0.164 0.000 0.769 36 L CB -0.392 41.570 42.059 -0.163 0.000 0.908 36 L HN 0.291 nan 8.230 nan 0.000 0.438 37 L N 0.065 121.204 121.223 -0.140 0.000 2.013 37 L HA -0.301 4.039 4.340 0.000 0.000 0.212 37 L C 2.250 179.096 176.870 -0.040 0.000 1.073 37 L CA 1.757 56.550 54.840 -0.077 0.000 0.753 37 L CB -0.358 41.660 42.059 -0.069 0.000 0.890 37 L HN 0.329 nan 8.230 nan 0.000 0.432 38 D N -0.408 119.966 120.400 -0.044 0.000 2.178 38 D HA -0.154 4.487 4.640 0.000 0.000 0.202 38 D C 2.161 178.452 176.300 -0.015 0.000 0.974 38 D CA 1.025 55.010 54.000 -0.025 0.000 0.841 38 D CB 0.100 40.885 40.800 -0.026 0.000 0.953 38 D HN 0.243 nan 8.370 nan 0.000 0.478 39 L N -0.404 120.807 121.223 -0.020 0.000 2.375 39 L HA 0.196 4.536 4.340 0.000 0.000 0.215 39 L C 0.436 177.315 176.870 0.015 0.000 1.108 39 L CA 0.277 55.111 54.840 -0.010 0.000 0.830 39 L CB 0.339 42.382 42.059 -0.027 0.000 0.959 39 L HN -0.008 nan 8.230 nan 0.000 0.457 40 I N 0.381 120.976 120.570 0.042 0.000 2.464 40 I HA 0.183 4.353 4.170 0.000 0.000 0.277 40 I C -1.674 174.501 176.117 0.096 0.000 1.040 40 I CA -1.563 59.796 61.300 0.099 0.000 1.153 40 I CB 1.785 39.913 38.000 0.213 0.000 1.274 40 I HN -0.213 nan 8.210 nan 0.000 0.469 41 P HA -0.188 nan 4.420 nan 0.000 0.217 41 P C 1.543 178.888 177.300 0.075 0.000 1.148 41 P CA 1.253 64.386 63.100 0.055 0.000 0.828 41 P CB 0.167 31.894 31.700 0.046 0.000 0.783 42 S N -2.169 113.612 115.700 0.135 0.000 2.481 42 S HA -0.022 4.448 4.470 0.000 0.000 0.231 42 S C 1.009 175.718 174.600 0.183 0.000 0.996 42 S CA 0.143 58.457 58.200 0.191 0.000 0.942 42 S CB -0.957 62.396 63.200 0.255 0.000 0.768 42 S HN 0.088 nan 8.310 nan 0.000 0.520 43 M N 2.060 121.705 119.600 0.076 0.000 2.227 43 M HA 0.193 4.673 4.480 0.000 0.000 0.349 43 M C 0.397 176.553 176.300 -0.239 0.000 1.443 43 M CA -0.203 54.911 55.300 -0.309 0.000 1.110 43 M CB 0.645 33.111 32.600 -0.224 0.000 1.773 43 M HN -0.027 nan 8.290 nan 0.000 0.463 44 K N 1.992 122.193 120.400 -0.331 0.000 2.308 44 K HA 0.177 4.497 4.320 0.000 0.000 0.197 44 K C 0.267 176.779 176.600 -0.147 0.000 1.049 44 K CA 0.488 56.668 56.287 -0.179 0.000 0.991 44 K CB 0.282 32.695 32.500 -0.144 0.000 0.836 44 K HN 0.791 nan 8.250 nan 0.000 0.500 45 S N -0.857 114.727 115.700 -0.194 0.000 2.587 45 S HA 0.636 5.106 4.470 0.000 0.000 0.269 45 S C -1.483 173.103 174.600 -0.023 0.000 1.154 45 S CA -1.006 57.141 58.200 -0.087 0.000 0.824 45 S CB 1.405 64.557 63.200 -0.081 0.000 1.118 45 S HN 0.084 nan 8.310 nan 0.000 0.462 46 F N 1.611 121.484 119.950 -0.129 0.000 2.607 46 F HA 0.638 5.165 4.527 0.000 0.000 0.322 46 F C -1.404 174.391 175.800 -0.008 0.000 1.176 46 F CA -0.296 57.646 58.000 -0.098 0.000 0.977 46 F CB 1.425 40.359 39.000 -0.109 0.000 1.242 46 F HN 0.791 nan 8.300 nan 0.000 0.465 47 N N 5.700 124.056 118.700 -0.574 0.000 2.357 47 N HA 0.462 5.202 4.740 0.000 0.000 0.284 47 N C -1.905 173.287 175.510 -0.529 0.000 1.236 47 N CA -0.383 52.398 53.050 -0.449 0.000 0.774 47 N CB 2.889 41.215 38.487 -0.267 0.000 1.534 47 N HN 0.757 nan 8.380 nan 0.000 0.478 48 W N -0.318 120.690 121.300 -0.488 0.000 3.146 48 W HA 0.715 5.375 4.660 0.000 0.000 0.319 48 W C -1.268 175.090 176.519 -0.268 0.000 1.258 48 W CA -0.844 56.252 57.345 -0.415 0.000 1.189 48 W CB 0.730 29.992 29.460 -0.329 0.000 1.412 48 W HN 0.631 nan 8.180 nan 0.000 0.567 49 G N 0.648 109.293 108.800 -0.259 0.000 2.634 49 G HA2 0.639 4.599 3.960 0.000 0.000 0.309 49 G HA3 0.639 4.599 3.960 0.000 0.000 0.309 49 G C -1.346 173.457 174.900 -0.161 0.000 1.299 49 G CA -0.139 44.712 45.100 -0.415 0.000 0.798 49 G HN 0.890 nan 8.290 nan 0.000 0.490 50 T N -1.984 112.439 114.554 -0.219 0.000 2.916 50 T HA 0.544 4.894 4.350 0.000 0.000 0.292 50 T C -0.802 173.818 174.700 -0.134 0.000 1.055 50 T CA -0.434 61.534 62.100 -0.220 0.000 1.009 50 T CB 2.033 70.740 68.868 -0.268 0.000 1.118 50 T HN 0.595 nan 8.240 nan 0.000 0.497 51 D N 1.029 121.379 120.400 -0.084 0.000 2.570 51 D HA -0.033 4.608 4.640 0.000 0.000 0.243 51 D C 0.962 177.236 176.300 -0.043 0.000 1.171 51 D CA -0.014 53.963 54.000 -0.038 0.000 0.879 51 D CB 0.128 40.930 40.800 0.003 0.000 1.143 51 D HN 0.571 nan 8.370 nan 0.000 0.511 52 L N 3.500 124.695 121.223 -0.046 0.000 2.465 52 L HA 0.105 4.445 4.340 0.000 0.000 0.224 52 L C 1.934 178.789 176.870 -0.025 0.000 1.145 52 L CA 0.548 55.362 54.840 -0.043 0.000 0.834 52 L CB -0.463 41.567 42.059 -0.049 0.000 0.944 52 L HN 0.822 nan 8.230 nan 0.000 0.451 53 G N -0.226 108.565 108.800 -0.015 0.000 2.160 53 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 53 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 53 G C 0.622 175.518 174.900 -0.006 0.000 1.022 53 G CA 0.481 45.578 45.100 -0.005 0.000 0.741 53 G HN 0.351 nan 8.290 nan 0.000 0.508 54 M N -0.395 119.199 119.600 -0.010 0.000 2.441 54 M HA 0.237 4.717 4.480 0.000 0.000 0.244 54 M C 0.754 177.050 176.300 -0.006 0.000 1.122 54 M CA 0.440 55.734 55.300 -0.010 0.000 1.041 54 M CB 0.280 32.870 32.600 -0.016 0.000 1.438 54 M HN 0.171 nan 8.290 nan 0.000 0.484 55 E N 0.505 120.703 120.200 -0.003 0.000 2.232 55 E HA 0.262 4.613 4.350 0.000 0.000 0.265 55 E C -0.484 176.118 176.600 0.004 0.000 1.001 55 E CA -0.341 56.059 56.400 0.000 0.000 0.870 55 E CB 1.350 31.051 29.700 0.002 0.000 1.175 55 E HN -0.099 nan 8.360 nan 0.000 0.407 56 S N 0.215 115.918 115.700 0.005 0.000 2.573 56 S HA 0.000 4.471 4.470 0.000 0.000 0.297 56 S C 1.215 175.822 174.600 0.011 0.000 1.280 56 S CA 0.396 58.600 58.200 0.007 0.000 1.061 56 S CB 0.403 63.607 63.200 0.007 0.000 0.812 56 S HN 0.568 nan 8.310 nan 0.000 0.500 57 A N 4.241 127.067 122.820 0.011 0.000 1.978 57 A HA -0.120 4.200 4.320 0.000 0.000 0.220 57 A C 2.084 179.679 177.584 0.018 0.000 1.170 57 A CA 1.624 53.669 52.037 0.014 0.000 0.636 57 A CB -0.480 18.527 19.000 0.012 0.000 0.810 57 A HN 0.963 nan 8.150 nan 0.000 0.448 58 E N 0.509 120.720 120.200 0.018 0.000 2.358 58 E HA -0.066 4.284 4.350 0.000 0.000 0.195 58 E C 1.720 178.339 176.600 0.032 0.000 1.010 58 E CA 0.661 57.074 56.400 0.021 0.000 0.856 58 E CB -0.557 29.153 29.700 0.017 0.000 0.795 58 E HN 0.622 nan 8.360 nan 0.000 0.504 59 L N 2.076 123.318 121.223 0.030 0.000 2.217 59 L HA -0.106 4.234 4.340 0.000 0.000 0.211 59 L C 2.220 179.122 176.870 0.054 0.000 1.107 59 L CA 1.288 56.148 54.840 0.034 0.000 0.783 59 L CB -0.600 41.472 42.059 0.021 0.000 0.919 59 L HN 0.232 nan 8.230 nan 0.000 0.442 60 N N 0.165 118.904 118.700 0.066 0.000 2.515 60 N HA -0.172 4.568 4.740 0.000 0.000 0.185 60 N C 0.209 175.835 175.510 0.194 0.000 1.109 60 N CA 0.167 53.285 53.050 0.112 0.000 0.903 60 N CB -0.036 38.510 38.487 0.100 0.000 0.969 60 N HN 0.110 nan 8.380 nan 0.000 0.450 61 R N -0.336 120.241 120.500 0.129 0.000 3.641 61 R HA -0.172 4.169 4.340 0.000 0.000 0.286 61 R C 1.135 177.437 176.300 0.003 0.000 1.153 61 R CA 0.921 57.091 56.100 0.116 0.000 0.775 61 R CB -2.666 27.763 30.300 0.214 0.000 1.215 61 R HN 0.651 nan 8.270 nan 0.000 0.474 62 G N -1.839 106.952 108.800 -0.015 0.000 2.225 62 G HA2 -0.397 3.563 3.960 0.000 0.000 0.254 62 G HA3 -0.397 3.563 3.960 0.000 0.000 0.254 62 G C 0.079 174.897 174.900 -0.138 0.000 0.988 62 G CA 0.417 45.450 45.100 -0.111 0.000 0.625 62 G HN 0.394 nan 8.290 nan 0.000 0.527 63 Y N 1.598 121.919 120.300 0.036 0.000 2.442 63 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 63 Y C 2.081 178.028 175.900 0.078 0.000 1.129 63 Y CA 0.829 58.961 58.100 0.053 0.000 1.365 63 Y CB 1.159 39.647 38.460 0.046 0.000 1.233 63 Y HN 0.217 nan 8.280 nan 0.000 0.529 64 T N -2.001 112.719 114.554 0.277 0.000 3.034 64 T HA 0.152 4.502 4.350 0.000 0.000 0.248 64 T C 0.200 175.003 174.700 0.173 0.000 1.040 64 T CA 0.244 62.495 62.100 0.251 0.000 1.107 64 T CB 0.027 69.119 68.868 0.372 0.000 0.932 64 T HN 0.576 nan 8.240 nan 0.000 0.474 65 H N 0.648 119.817 119.070 0.165 0.000 2.572 65 H HA 0.720 5.276 4.556 0.000 0.000 0.359 65 H C -1.093 174.177 175.328 -0.097 0.000 1.134 65 H CA -0.955 55.120 56.048 0.044 0.000 1.187 65 H CB 2.150 32.000 29.762 0.146 0.000 1.597 65 H HN 0.405 nan 8.280 nan 0.000 0.524 66 A N 3.382 126.091 122.820 -0.186 0.000 2.343 66 A HA 0.638 4.959 4.320 0.000 0.000 0.316 66 A C -1.431 175.927 177.584 -0.376 0.000 1.104 66 A CA -0.575 51.363 52.037 -0.166 0.000 0.768 66 A CB 0.549 19.498 19.000 -0.085 0.000 1.213 66 A HN 0.511 nan 8.150 nan 0.000 0.456 67 F N 0.913 120.963 119.950 0.166 0.000 2.507 67 F HA 0.435 4.962 4.527 0.000 0.000 0.328 67 F C 0.322 176.093 175.800 -0.049 0.000 1.136 67 F CA -0.172 57.852 58.000 0.040 0.000 0.930 67 F CB 2.304 41.439 39.000 0.224 0.000 1.166 67 F HN 0.564 nan 8.300 nan 0.000 0.436 68 E N 2.186 122.335 120.200 -0.084 0.000 2.155 68 E HA 0.460 4.810 4.350 0.000 0.000 0.264 68 E C -1.103 175.466 176.600 -0.052 0.000 0.886 68 E CA -0.628 55.736 56.400 -0.060 0.000 0.752 68 E CB 1.964 31.598 29.700 -0.111 0.000 1.133 68 E HN 0.431 nan 8.360 nan 0.000 0.414 69 S N 1.799 117.547 115.700 0.080 0.000 2.454 69 S HA 0.425 4.895 4.470 0.000 0.000 0.306 69 S C -0.326 174.132 174.600 -0.237 0.000 1.100 69 S CA -0.654 57.539 58.200 -0.013 0.000 1.087 69 S CB 1.742 64.996 63.200 0.090 0.000 1.019 69 S HN 0.318 nan 8.310 nan 0.000 0.480 70 T N 3.659 117.923 114.554 -0.484 0.000 2.823 70 T HA 0.682 5.032 4.350 0.000 0.000 0.279 70 T C -0.855 173.334 174.700 -0.851 0.000 0.998 70 T CA -0.247 61.589 62.100 -0.439 0.000 0.994 70 T CB 0.284 69.010 68.868 -0.238 0.000 0.960 70 T HN 0.368 nan 8.240 nan 0.000 0.448 71 F N 0.241 120.121 119.950 -0.118 0.000 2.631 71 F HA 0.452 4.979 4.527 0.000 0.000 0.328 71 F C 1.480 177.248 175.800 -0.054 0.000 1.067 71 F CA -1.114 56.828 58.000 -0.097 0.000 0.969 71 F CB 1.382 40.302 39.000 -0.134 0.000 1.332 71 F HN 0.537 nan 8.300 nan 0.000 0.490 72 E N -0.016 120.281 120.200 0.161 0.000 2.447 72 E HA 0.126 4.476 4.350 0.000 0.000 0.195 72 E C -0.324 176.362 176.600 0.143 0.000 1.028 72 E CA 0.373 56.842 56.400 0.115 0.000 0.876 72 E CB 0.423 30.174 29.700 0.084 0.000 0.885 72 E HN 0.540 nan 8.360 nan 0.000 0.500 73 S N -1.451 114.329 115.700 0.134 0.000 2.611 73 S HA 0.250 4.720 4.470 0.000 0.000 0.270 73 S C 0.079 174.674 174.600 -0.009 0.000 1.131 73 S CA -0.947 57.320 58.200 0.112 0.000 0.826 73 S CB 1.470 64.730 63.200 0.101 0.000 1.095 73 S HN -0.113 nan 8.310 nan 0.000 0.461 74 K N 1.073 121.450 120.400 -0.039 0.000 2.097 74 K HA -0.097 4.224 4.320 0.000 0.000 0.206 74 K C 2.372 178.910 176.600 -0.103 0.000 1.049 74 K CA 1.833 58.045 56.287 -0.125 0.000 0.933 74 K CB -0.421 32.038 32.500 -0.068 0.000 0.717 74 K HN 0.760 nan 8.250 nan 0.000 0.442 75 S N 0.251 115.929 115.700 -0.037 0.000 2.399 75 S HA -0.103 4.368 4.470 0.000 0.000 0.231 75 S C 2.209 176.777 174.600 -0.053 0.000 1.022 75 S CA 1.137 59.316 58.200 -0.034 0.000 0.983 75 S CB -0.661 62.541 63.200 0.003 0.000 0.803 75 S HN 0.380 nan 8.310 nan 0.000 0.480 76 G N 1.790 110.568 108.800 -0.037 0.000 2.394 76 G HA2 -0.048 3.913 3.960 0.000 0.000 0.215 76 G HA3 -0.048 3.913 3.960 0.000 0.000 0.215 76 G C 1.353 176.105 174.900 -0.247 0.000 1.165 76 G CA 0.837 45.936 45.100 -0.001 0.000 0.784 76 G HN 0.463 nan 8.290 nan 0.000 0.535 77 L N 0.541 121.431 121.223 -0.557 0.000 2.012 77 L HA -0.056 4.284 4.340 0.000 0.000 0.210 77 L C 2.714 179.299 176.870 -0.475 0.000 1.073 77 L CA 2.476 56.697 54.840 -1.030 0.000 0.748 77 L CB -0.783 40.807 42.059 -0.782 0.000 0.891 77 L HN 0.293 nan 8.230 nan 0.000 0.431 78 Q N -0.087 119.555 119.800 -0.263 0.000 2.124 78 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 78 Q C 2.239 178.178 176.000 -0.102 0.000 0.977 78 Q CA 2.062 57.776 55.803 -0.149 0.000 0.850 78 Q CB -0.280 28.399 28.738 -0.099 0.000 0.901 78 Q HN 0.690 nan 8.270 nan 0.000 0.429 79 E N -1.389 118.762 120.200 -0.081 0.000 2.077 79 E HA -0.239 4.111 4.350 0.000 0.000 0.193 79 E C 1.749 178.349 176.600 0.001 0.000 0.989 79 E CA 1.179 57.564 56.400 -0.026 0.000 0.800 79 E CB -0.290 29.415 29.700 0.008 0.000 0.746 79 E HN 0.582 nan 8.360 nan 0.000 0.452 80 Y N 1.055 121.256 120.300 -0.164 0.000 2.114 80 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 80 Y C 1.943 177.758 175.900 -0.142 0.000 1.143 80 Y CA 1.740 59.763 58.100 -0.128 0.000 1.135 80 Y CB -0.261 38.076 38.460 -0.204 0.000 0.980 80 Y HN 0.006 nan 8.280 nan 0.000 0.499 81 L N 0.078 121.239 121.223 -0.104 0.000 2.191 81 L HA -0.201 4.139 4.340 0.000 0.000 0.212 81 L C 1.224 178.002 176.870 -0.154 0.000 1.103 81 L CA 1.357 56.094 54.840 -0.172 0.000 0.769 81 L CB -0.434 41.564 42.059 -0.101 0.000 0.908 81 L HN 0.251 nan 8.230 nan 0.000 0.438 82 D N -0.705 119.626 120.400 -0.115 0.000 2.339 82 D HA 0.019 4.659 4.640 0.000 0.000 0.217 82 D C 1.037 177.285 176.300 -0.088 0.000 1.050 82 D CA 0.211 54.160 54.000 -0.085 0.000 0.856 82 D CB 0.156 40.922 40.800 -0.058 0.000 0.922 82 D HN 0.250 nan 8.370 nan 0.000 0.518 83 S N -0.294 115.333 115.700 -0.122 0.000 2.592 83 S HA 0.448 4.918 4.470 0.000 0.000 0.271 83 S C 1.473 176.018 174.600 -0.092 0.000 1.326 83 S CA -0.255 57.887 58.200 -0.097 0.000 1.024 83 S CB 2.143 65.281 63.200 -0.104 0.000 0.921 83 S HN 0.052 nan 8.310 nan 0.000 0.527 84 A N 2.745 125.530 122.820 -0.059 0.000 1.902 84 A HA 0.156 4.476 4.320 0.000 0.000 0.217 84 A C 2.387 179.942 177.584 -0.048 0.000 1.181 84 A CA 1.681 53.690 52.037 -0.047 0.000 0.623 84 A CB -1.615 17.367 19.000 -0.030 0.000 0.818 84 A HN 1.367 nan 8.150 nan 0.000 0.443 85 A N -0.500 122.288 122.820 -0.053 0.000 1.902 85 A HA -0.042 4.278 4.320 0.000 0.000 0.217 85 A C 2.129 179.680 177.584 -0.056 0.000 1.181 85 A CA 1.745 53.754 52.037 -0.045 0.000 0.623 85 A CB -0.623 18.350 19.000 -0.046 0.000 0.818 85 A HN 0.675 nan 8.150 nan 0.000 0.443 86 L N -0.192 120.947 121.223 -0.139 0.000 2.046 86 L HA -0.064 4.276 4.340 0.000 0.000 0.208 86 L C 2.668 179.503 176.870 -0.059 0.000 1.077 86 L CA 2.207 56.944 54.840 -0.173 0.000 0.747 86 L CB -0.814 40.979 42.059 -0.444 0.000 0.896 86 L HN 0.343 nan 8.230 nan 0.000 0.432 87 A N -0.563 122.212 122.820 -0.075 0.000 1.933 87 A HA -0.112 4.208 4.320 0.000 0.000 0.218 87 A C 2.446 180.014 177.584 -0.026 0.000 1.175 87 A CA 1.812 53.818 52.037 -0.053 0.000 0.628 87 A CB -1.127 17.841 19.000 -0.054 0.000 0.814 87 A HN 0.579 nan 8.150 nan 0.000 0.444 88 A N -1.161 121.658 122.820 -0.001 0.000 1.898 88 A HA -0.037 4.283 4.320 0.000 0.000 0.216 88 A C 2.090 179.708 177.584 0.057 0.000 1.181 88 A CA 1.484 53.534 52.037 0.021 0.000 0.620 88 A CB -0.712 18.304 19.000 0.027 0.000 0.819 88 A HN 0.721 nan 8.150 nan 0.000 0.442 89 F N 0.863 120.767 119.950 -0.076 0.000 2.102 89 F HA -0.066 4.461 4.527 0.000 0.000 0.298 89 F C 2.487 178.241 175.800 -0.077 0.000 1.105 89 F CA 1.534 59.479 58.000 -0.090 0.000 1.239 89 F CB -0.191 38.688 39.000 -0.202 0.000 0.991 89 F HN 0.248 nan 8.300 nan 0.000 0.474 90 A N -0.003 122.679 122.820 -0.231 0.000 1.969 90 A HA -0.222 4.098 4.320 0.000 0.000 0.218 90 A C 2.179 179.620 177.584 -0.238 0.000 1.169 90 A CA 1.611 53.471 52.037 -0.294 0.000 0.635 90 A CB -1.036 17.893 19.000 -0.118 0.000 0.810 90 A HN 0.629 nan 8.150 nan 0.000 0.445 91 E N -0.394 119.718 120.200 -0.146 0.000 2.070 91 E HA -0.191 4.159 4.350 0.000 0.000 0.197 91 E C 1.939 178.467 176.600 -0.121 0.000 1.004 91 E CA 1.455 57.793 56.400 -0.103 0.000 0.805 91 E CB -0.395 29.273 29.700 -0.052 0.000 0.744 91 E HN 0.510 nan 8.360 nan 0.000 0.451 92 G N -0.509 108.218 108.800 -0.121 0.000 2.492 92 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 92 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 92 G C 1.281 175.919 174.900 -0.437 0.000 1.147 92 G CA 0.162 45.212 45.100 -0.084 0.000 0.809 92 G HN 0.362 nan 8.290 nan 0.000 0.533 93 F N 0.950 120.352 119.950 -0.913 0.000 2.219 93 F HA 0.199 4.726 4.527 0.000 0.000 0.294 93 F C 2.377 177.782 175.800 -0.659 0.000 1.086 93 F CA 0.635 57.917 58.000 -1.197 0.000 1.330 93 F CB 0.087 38.129 39.000 -1.597 0.000 1.047 93 F HN -0.019 nan 8.300 nan 0.000 0.495 94 L N 0.652 121.583 121.223 -0.486 0.000 2.083 94 L HA -0.142 4.198 4.340 0.000 0.000 0.209 94 L C -0.727 175.931 176.870 -0.352 0.000 1.083 94 L CA 0.990 55.580 54.840 -0.416 0.000 0.752 94 L CB -2.181 39.739 42.059 -0.231 0.000 0.899 94 L HN 0.119 nan 8.230 nan 0.000 0.433 95 P HA -0.148 nan 4.420 nan 0.000 0.223 95 P C 1.486 178.666 177.300 -0.199 0.000 1.144 95 P CA 1.413 64.395 63.100 -0.196 0.000 0.783 95 P CB -0.221 31.396 31.700 -0.138 0.000 0.771 96 T N -4.195 110.184 114.554 -0.292 0.000 3.113 96 T HA 0.093 4.443 4.350 0.000 0.000 0.256 96 T C 0.593 175.195 174.700 -0.162 0.000 1.131 96 T CA 0.154 62.146 62.100 -0.179 0.000 1.074 96 T CB -0.663 68.118 68.868 -0.146 0.000 0.944 96 T HN -0.036 nan 8.240 nan 0.000 0.516 97 L N 2.412 123.441 121.223 -0.323 0.000 2.289 97 L HA 0.437 4.777 4.340 0.000 0.000 0.285 97 L C 1.441 178.184 176.870 -0.211 0.000 1.049 97 L CA -0.670 53.958 54.840 -0.354 0.000 0.804 97 L CB 1.581 43.367 42.059 -0.455 0.000 1.195 97 L HN 0.204 nan 8.230 nan 0.000 0.428 98 S N 1.147 116.740 115.700 -0.178 0.000 2.486 98 S HA 0.123 4.593 4.470 0.000 0.000 0.220 98 S C 0.495 175.007 174.600 -0.146 0.000 1.011 98 S CA -0.172 57.950 58.200 -0.130 0.000 0.921 98 S CB 0.220 63.363 63.200 -0.095 0.000 0.785 98 S HN 0.727 nan 8.310 nan 0.000 0.517 99 Q N 0.277 119.969 119.800 -0.180 0.000 2.389 99 Q HA 0.642 4.982 4.340 0.000 0.000 0.277 99 Q C -1.249 174.759 176.000 0.013 0.000 1.082 99 Q CA -0.674 55.042 55.803 -0.146 0.000 0.810 99 Q CB 2.637 31.098 28.738 -0.461 0.000 1.374 99 Q HN 0.343 nan 8.270 nan 0.000 0.422 100 R N 2.069 122.667 120.500 0.163 0.000 2.522 100 R HA 0.623 4.963 4.340 0.000 0.000 0.283 100 R C -2.268 174.156 176.300 0.207 0.000 1.074 100 R CA -0.452 55.752 56.100 0.173 0.000 0.925 100 R CB 1.276 31.596 30.300 0.034 0.000 1.205 100 R HN 0.721 nan 8.270 nan 0.000 0.436 101 L N 5.028 126.323 121.223 0.121 0.000 2.409 101 L HA 0.656 4.996 4.340 0.000 0.000 0.272 101 L C -1.636 175.229 176.870 -0.009 0.000 0.980 101 L CA -0.822 54.010 54.840 -0.014 0.000 0.826 101 L CB 2.203 44.087 42.059 -0.291 0.000 1.268 101 L HN 0.478 nan 8.230 nan 0.000 0.407 102 V N 6.021 125.950 119.914 0.025 0.000 2.604 102 V HA 0.582 4.703 4.120 0.000 0.000 0.305 102 V C -0.504 175.621 176.094 0.052 0.000 1.043 102 V CA -0.530 61.789 62.300 0.032 0.000 0.888 102 V CB 1.966 33.847 31.823 0.097 0.000 0.995 102 V HN 0.669 nan 8.190 nan 0.000 0.429 103 I N 2.944 123.558 120.570 0.074 0.000 2.644 103 I HA 0.509 4.679 4.170 0.000 0.000 0.291 103 I C -1.587 174.671 176.117 0.235 0.000 1.180 103 I CA -0.305 61.085 61.300 0.150 0.000 1.040 103 I CB 2.108 40.186 38.000 0.129 0.000 1.255 103 I HN 0.599 nan 8.210 nan 0.000 0.422 104 D N 7.667 128.189 120.400 0.202 0.000 2.185 104 D HA 0.542 5.183 4.640 0.000 0.000 0.247 104 D C -1.523 174.848 176.300 0.118 0.000 1.027 104 D CA 0.212 54.257 54.000 0.074 0.000 0.861 104 D CB 1.887 42.699 40.800 0.020 0.000 1.202 104 D HN 0.468 nan 8.370 nan 0.000 0.453 105 Y N -1.870 118.371 120.300 -0.098 0.000 2.592 105 Y HA 0.483 5.033 4.550 0.000 0.000 0.334 105 Y C -0.965 174.793 175.900 -0.236 0.000 1.136 105 Y CA -1.541 56.474 58.100 -0.142 0.000 1.042 105 Y CB 0.470 38.899 38.460 -0.052 0.000 1.325 105 Y HN 0.113 nan 8.280 nan 0.000 0.457 106 F N 2.102 121.948 119.950 -0.174 0.000 2.506 106 F HA 0.261 4.788 4.527 0.000 0.000 0.351 106 F C 0.514 176.138 175.800 -0.292 0.000 1.136 106 F CA -0.228 57.533 58.000 -0.398 0.000 1.298 106 F CB 0.628 39.098 39.000 -0.884 0.000 1.145 106 F HN 0.382 nan 8.300 nan 0.000 0.593 107 L N 4.790 126.036 121.223 0.037 0.000 2.358 107 L HA 0.176 4.516 4.340 0.000 0.000 0.274 107 L C -0.540 176.391 176.870 0.102 0.000 1.136 107 L CA -0.436 54.459 54.840 0.090 0.000 0.970 107 L CB -0.800 41.309 42.059 0.082 0.000 1.314 107 L HN 0.513 nan 8.230 nan 0.000 0.427 108 Y N 0.000 120.403 120.300 0.172 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.156 58.100 0.094 0.000 1.940 108 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758