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 1ugi_1_E DATA FIRST_RESID 2 DATA SEQUENCE TNLSDIIEKE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DATA SEQUENCE DENVMLLTSD APEYKPWALV IQDSNGENKI KML 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.657 174.700 -0.072 0.000 1.109 2 T CA 0.000 62.050 62.100 -0.082 0.000 1.349 2 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 3 N N 0.858 119.514 118.700 -0.073 0.000 2.512 3 N HA 0.104 4.844 4.740 -0.001 0.000 0.183 3 N C 1.885 177.349 175.510 -0.076 0.000 1.073 3 N CA 0.485 53.502 53.050 -0.056 0.000 0.911 3 N CB -0.182 38.284 38.487 -0.035 0.000 0.964 3 N HN 0.505 nan 8.380 nan 0.000 0.447 4 L N 0.246 121.394 121.223 -0.126 0.000 1.970 4 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 4 L C 2.358 179.179 176.870 -0.083 0.000 1.071 4 L CA 1.224 55.971 54.840 -0.156 0.000 0.751 4 L CB -0.736 41.164 42.059 -0.265 0.000 0.889 4 L HN 0.189 nan 8.230 nan 0.000 0.432 5 S N -0.415 115.245 115.700 -0.066 0.000 2.399 5 S HA -0.161 4.309 4.470 -0.001 0.000 0.231 5 S C 1.446 176.029 174.600 -0.028 0.000 1.022 5 S CA 1.256 59.434 58.200 -0.037 0.000 0.983 5 S CB -0.286 62.895 63.200 -0.032 0.000 0.803 5 S HN 0.435 nan 8.310 nan 0.000 0.480 6 D N 1.338 121.720 120.400 -0.030 0.000 2.234 6 D HA 0.082 4.722 4.640 -0.001 0.000 0.205 6 D C 1.782 178.072 176.300 -0.017 0.000 0.962 6 D CA 0.529 54.516 54.000 -0.021 0.000 0.855 6 D CB -0.234 40.554 40.800 -0.020 0.000 0.951 6 D HN 0.374 nan 8.370 nan 0.000 0.500 7 I N 0.614 121.173 120.570 -0.019 0.000 2.202 7 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 7 I C 2.269 178.382 176.117 -0.007 0.000 1.091 7 I CA 0.902 62.195 61.300 -0.011 0.000 1.368 7 I CB -0.128 37.867 38.000 -0.008 0.000 1.058 7 I HN -0.081 nan 8.210 nan 0.000 0.410 8 I N 0.396 120.961 120.570 -0.008 0.000 2.546 8 I HA -0.211 3.959 4.170 -0.001 0.000 0.255 8 I C 2.539 178.651 176.117 -0.008 0.000 1.163 8 I CA 0.955 62.254 61.300 -0.001 0.000 1.457 8 I CB -0.232 37.772 38.000 0.007 0.000 1.092 8 I HN 0.283 nan 8.210 nan 0.000 0.434 9 E N 1.443 121.636 120.200 -0.012 0.000 2.285 9 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 9 E C 2.126 178.718 176.600 -0.014 0.000 0.997 9 E CA 0.663 57.054 56.400 -0.014 0.000 0.845 9 E CB 0.179 29.870 29.700 -0.015 0.000 0.782 9 E HN 0.329 nan 8.360 nan 0.000 0.491 10 K N 0.710 121.103 120.400 -0.012 0.000 2.167 10 K HA -0.155 4.164 4.320 -0.001 0.000 0.203 10 K C 1.948 178.541 176.600 -0.012 0.000 1.052 10 K CA 1.228 57.508 56.287 -0.011 0.000 0.956 10 K CB 0.140 32.634 32.500 -0.010 0.000 0.735 10 K HN -0.036 nan 8.250 nan 0.000 0.451 11 E N 0.357 120.551 120.200 -0.010 0.000 2.107 11 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 11 E C 1.526 178.116 176.600 -0.016 0.000 0.982 11 E CA 2.047 58.440 56.400 -0.011 0.000 0.809 11 E CB -0.052 29.645 29.700 -0.005 0.000 0.756 11 E HN 0.368 nan 8.360 nan 0.000 0.459 12 T N -4.332 110.210 114.554 -0.019 0.000 3.014 12 T HA 0.297 4.646 4.350 -0.001 0.000 0.250 12 T C 1.592 176.276 174.700 -0.028 0.000 1.060 12 T CA 0.393 62.476 62.100 -0.028 0.000 1.040 12 T CB 0.139 68.987 68.868 -0.033 0.000 0.971 12 T HN 0.346 nan 8.240 nan 0.000 0.497 13 G N 1.535 110.322 108.800 -0.022 0.000 2.168 13 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.257 13 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.257 13 G C -0.089 174.798 174.900 -0.022 0.000 0.997 13 G CA 0.452 45.539 45.100 -0.020 0.000 0.708 13 G HN 0.676 nan 8.290 nan 0.000 0.520 14 K N -0.355 120.031 120.400 -0.024 0.000 2.469 14 K HA 0.350 4.669 4.320 -0.001 0.000 0.254 14 K C -0.370 176.217 176.600 -0.020 0.000 0.939 14 K CA -0.757 55.514 56.287 -0.025 0.000 0.812 14 K CB 1.515 33.993 32.500 -0.037 0.000 1.301 14 K HN 0.185 nan 8.250 nan 0.000 0.433 15 Q N 3.070 122.860 119.800 -0.017 0.000 2.349 15 Q HA 0.337 4.677 4.340 -0.001 0.000 0.254 15 Q C -0.399 175.595 176.000 -0.010 0.000 0.980 15 Q CA -0.180 55.616 55.803 -0.013 0.000 0.924 15 Q CB 0.879 29.611 28.738 -0.011 0.000 1.209 15 Q HN 0.348 nan 8.270 nan 0.000 0.445 16 L N 1.299 122.518 121.223 -0.007 0.000 2.332 16 L HA 0.514 4.854 4.340 -0.001 0.000 0.269 16 L C -0.009 176.869 176.870 0.014 0.000 1.016 16 L CA -1.253 53.588 54.840 0.002 0.000 0.809 16 L CB 1.646 43.705 42.059 -0.001 0.000 1.280 16 L HN 0.230 nan 8.230 nan 0.000 0.447 17 V N 3.140 123.070 119.914 0.028 0.000 2.508 17 V HA 0.107 4.227 4.120 -0.001 0.000 0.281 17 V C 0.252 176.372 176.094 0.044 0.000 1.041 17 V CA -0.155 62.165 62.300 0.034 0.000 1.016 17 V CB 0.730 32.579 31.823 0.042 0.000 0.984 17 V HN 0.296 nan 8.190 nan 0.000 0.478 18 I N 5.347 125.940 120.570 0.038 0.000 2.304 18 I HA 0.322 4.492 4.170 -0.001 0.000 0.291 18 I C 0.349 176.503 176.117 0.061 0.000 1.018 18 I CA -0.633 60.699 61.300 0.054 0.000 1.260 18 I CB 1.147 39.170 38.000 0.040 0.000 1.390 18 I HN 0.585 nan 8.210 nan 0.000 0.475 19 Q N 4.335 124.178 119.800 0.072 0.000 2.394 19 Q HA 0.168 4.507 4.340 -0.001 0.000 0.248 19 Q C 0.139 176.177 176.000 0.063 0.000 0.992 19 Q CA -0.467 55.370 55.803 0.057 0.000 0.888 19 Q CB 1.022 29.788 28.738 0.046 0.000 1.257 19 Q HN 0.388 nan 8.270 nan 0.000 0.462 20 E N 1.218 121.443 120.200 0.041 0.000 2.502 20 E HA -0.018 4.332 4.350 -0.001 0.000 0.261 20 E C 0.010 176.612 176.600 0.005 0.000 0.974 20 E CA 0.132 56.553 56.400 0.035 0.000 0.936 20 E CB 0.363 30.075 29.700 0.020 0.000 0.926 20 E HN 0.612 nan 8.360 nan 0.000 0.459 21 S N 2.359 118.049 115.700 -0.017 0.000 2.572 21 S HA 0.313 4.783 4.470 -0.001 0.000 0.279 21 S C 0.336 174.878 174.600 -0.096 0.000 1.341 21 S CA -0.490 57.615 58.200 -0.158 0.000 1.043 21 S CB 0.484 63.539 63.200 -0.242 0.000 0.887 21 S HN 0.381 nan 8.310 nan 0.000 0.516 22 I N 2.034 122.531 120.570 -0.122 0.000 2.465 22 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 22 I C -0.323 175.747 176.117 -0.078 0.000 1.014 22 I CA -0.792 60.465 61.300 -0.072 0.000 1.093 22 I CB 1.816 39.787 38.000 -0.049 0.000 1.267 22 I HN 0.651 nan 8.210 nan 0.000 0.431 23 L N 6.948 128.139 121.223 -0.054 0.000 2.371 23 L HA 0.530 4.870 4.340 -0.001 0.000 0.272 23 L C -0.728 176.113 176.870 -0.047 0.000 1.124 23 L CA 0.081 54.890 54.840 -0.052 0.000 0.816 23 L CB 0.599 42.634 42.059 -0.040 0.000 1.129 23 L HN 0.597 nan 8.230 nan 0.000 0.448 24 M N 5.251 124.817 119.600 -0.055 0.000 2.464 24 M HA 0.409 4.888 4.480 -0.001 0.000 0.308 24 M C -0.989 175.270 176.300 -0.068 0.000 1.127 24 M CA -0.609 54.660 55.300 -0.051 0.000 0.913 24 M CB 2.173 34.748 32.600 -0.042 0.000 1.689 24 M HN 0.444 nan 8.290 nan 0.000 0.445 25 L N 2.911 124.100 121.223 -0.057 0.000 2.436 25 L HA 0.212 4.552 4.340 -0.001 0.000 0.265 25 L C -1.543 175.278 176.870 -0.082 0.000 1.168 25 L CA -1.659 53.142 54.840 -0.065 0.000 0.815 25 L CB 0.440 42.472 42.059 -0.045 0.000 1.109 25 L HN 0.425 nan 8.230 nan 0.000 0.462 26 P HA -0.189 nan 4.420 nan 0.000 0.216 26 P C 0.835 178.095 177.300 -0.068 0.000 1.153 26 P CA 1.250 64.278 63.100 -0.120 0.000 0.858 26 P CB 0.289 31.923 31.700 -0.110 0.000 0.789 27 E N -0.520 119.654 120.200 -0.042 0.000 2.152 27 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 27 E C 1.869 178.464 176.600 -0.009 0.000 0.983 27 E CA 0.951 57.340 56.400 -0.018 0.000 0.818 27 E CB -0.663 29.028 29.700 -0.014 0.000 0.758 27 E HN 0.433 nan 8.360 nan 0.000 0.467 28 E N 0.164 120.354 120.200 -0.017 0.000 2.072 28 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 28 E C 2.041 178.646 176.600 0.009 0.000 0.985 28 E CA 1.190 57.587 56.400 -0.005 0.000 0.801 28 E CB -0.047 29.645 29.700 -0.012 0.000 0.750 28 E HN 0.052 nan 8.360 nan 0.000 0.452 29 V N 1.603 121.514 119.914 -0.005 0.000 2.332 29 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 29 V C 2.380 178.526 176.094 0.086 0.000 1.055 29 V CA 2.112 64.431 62.300 0.032 0.000 1.038 29 V CB -0.508 31.280 31.823 -0.058 0.000 0.651 29 V HN 0.301 nan 8.190 nan 0.000 0.450 30 E N 0.013 120.248 120.200 0.059 0.000 2.160 30 E HA -0.310 4.039 4.350 -0.001 0.000 0.195 30 E C 2.154 178.799 176.600 0.074 0.000 0.991 30 E CA 1.557 58.010 56.400 0.088 0.000 0.810 30 E CB 0.004 29.736 29.700 0.055 0.000 0.742 30 E HN 0.643 nan 8.360 nan 0.000 0.466 31 E N -0.186 120.045 120.200 0.051 0.000 2.107 31 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 31 E C 1.896 178.525 176.600 0.048 0.000 0.982 31 E CA 1.093 57.518 56.400 0.041 0.000 0.809 31 E CB -0.000 29.716 29.700 0.027 0.000 0.756 31 E HN 0.149 nan 8.360 nan 0.000 0.459 32 V N 0.603 120.553 119.914 0.060 0.000 2.379 32 V HA -0.159 3.960 4.120 -0.001 0.000 0.245 32 V C 2.056 178.195 176.094 0.074 0.000 1.044 32 V CA 1.360 63.699 62.300 0.064 0.000 1.036 32 V CB -0.274 31.593 31.823 0.073 0.000 0.664 32 V HN 0.329 nan 8.190 nan 0.000 0.453 33 I N -0.578 120.057 120.570 0.108 0.000 3.339 33 I HA 0.289 4.458 4.170 -0.001 0.000 0.285 33 I C 1.944 178.107 176.117 0.076 0.000 1.201 33 I CA 1.437 62.800 61.300 0.106 0.000 1.434 33 I CB -0.586 37.538 38.000 0.207 0.000 1.152 33 I HN 0.490 nan 8.210 nan 0.000 0.443 34 G N 1.932 110.787 108.800 0.092 0.000 2.175 34 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 34 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 34 G C -0.014 174.937 174.900 0.085 0.000 0.982 34 G CA 0.099 45.239 45.100 0.067 0.000 0.641 34 G HN 0.456 nan 8.290 nan 0.000 0.527 35 N N -0.484 118.307 118.700 0.152 0.000 2.240 35 N HA 0.589 5.328 4.740 -0.001 0.000 0.302 35 N C -0.691 175.013 175.510 0.322 0.000 1.106 35 N CA -0.807 52.375 53.050 0.219 0.000 0.778 35 N CB 1.777 40.397 38.487 0.222 0.000 1.431 35 N HN 0.276 nan 8.380 nan 0.000 0.479 36 K N 2.226 122.768 120.400 0.236 0.000 2.293 36 K HA 0.433 4.752 4.320 -0.001 0.000 0.267 36 K C -2.475 174.163 176.600 0.064 0.000 1.010 36 K CA -1.759 54.600 56.287 0.120 0.000 0.875 36 K CB 0.864 33.396 32.500 0.054 0.000 1.106 36 K HN 0.352 nan 8.250 nan 0.000 0.450 37 P HA 0.005 nan 4.420 nan 0.000 0.274 37 P C -0.232 176.911 177.300 -0.261 0.000 1.237 37 P CA -0.067 62.720 63.100 -0.521 0.000 0.793 37 P CB 1.103 32.116 31.700 -1.145 0.000 0.977 38 E N 0.781 120.859 120.200 -0.202 0.000 2.427 38 E HA 0.001 4.350 4.350 -0.001 0.000 0.196 38 E C 0.021 176.546 176.600 -0.124 0.000 1.028 38 E CA 0.124 56.462 56.400 -0.104 0.000 0.864 38 E CB 0.157 29.829 29.700 -0.047 0.000 0.813 38 E HN 0.482 nan 8.360 nan 0.000 0.514 39 S N -0.507 115.082 115.700 -0.184 0.000 2.776 39 S HA 0.295 4.764 4.470 -0.001 0.000 0.292 39 S C -0.836 173.650 174.600 -0.189 0.000 1.187 39 S CA -1.106 57.001 58.200 -0.155 0.000 0.834 39 S CB 0.984 64.107 63.200 -0.128 0.000 1.199 39 S HN -0.008 nan 8.310 nan 0.000 0.514 40 D N 0.648 120.963 120.400 -0.143 0.000 2.443 40 D HA 0.282 4.922 4.640 -0.001 0.000 0.234 40 D C -0.327 175.875 176.300 -0.164 0.000 1.172 40 D CA 0.473 54.391 54.000 -0.137 0.000 0.878 40 D CB 0.200 40.942 40.800 -0.096 0.000 1.204 40 D HN 0.359 nan 8.370 nan 0.000 0.453 41 I N 1.719 122.196 120.570 -0.155 0.000 2.530 41 I HA 0.294 4.464 4.170 -0.001 0.000 0.297 41 I C 0.029 176.102 176.117 -0.072 0.000 1.011 41 I CA -0.607 60.611 61.300 -0.136 0.000 1.107 41 I CB 1.522 39.409 38.000 -0.189 0.000 1.285 41 I HN 0.127 nan 8.210 nan 0.000 0.436 42 L N 5.548 126.753 121.223 -0.030 0.000 2.317 42 L HA 0.531 4.871 4.340 -0.001 0.000 0.281 42 L C -0.460 176.305 176.870 -0.175 0.000 1.024 42 L CA -0.951 53.825 54.840 -0.106 0.000 0.810 42 L CB 1.969 43.979 42.059 -0.082 0.000 1.240 42 L HN 0.168 nan 8.230 nan 0.000 0.427 43 V N 2.533 122.311 119.914 -0.226 0.000 2.370 43 V HA 0.282 4.402 4.120 -0.001 0.000 0.279 43 V C -0.221 175.708 176.094 -0.275 0.000 1.029 43 V CA -0.567 61.648 62.300 -0.141 0.000 0.870 43 V CB 0.853 32.651 31.823 -0.042 0.000 0.984 43 V HN 0.585 nan 8.190 nan 0.000 0.451 44 H N 2.802 121.907 119.070 0.058 0.000 2.638 44 H HA 0.405 4.961 4.556 -0.001 0.000 0.303 44 H C -0.427 174.927 175.328 0.044 0.000 1.034 44 H CA -0.432 55.642 56.048 0.044 0.000 1.225 44 H CB 1.512 31.296 29.762 0.036 0.000 1.394 44 H HN 0.500 nan 8.280 nan 0.000 0.477 45 T N 2.488 117.115 114.554 0.122 0.000 2.779 45 T HA 0.549 4.898 4.350 -0.001 0.000 0.280 45 T C 0.129 174.888 174.700 0.099 0.000 0.987 45 T CA -0.683 61.475 62.100 0.098 0.000 0.966 45 T CB 1.398 70.308 68.868 0.069 0.000 0.933 45 T HN 0.681 nan 8.240 nan 0.000 0.442 46 A N 3.078 125.958 122.820 0.100 0.000 2.330 46 A HA 0.644 4.963 4.320 -0.001 0.000 0.313 46 A C -1.330 176.335 177.584 0.136 0.000 1.124 46 A CA -0.719 51.377 52.037 0.098 0.000 0.774 46 A CB 0.739 19.774 19.000 0.059 0.000 1.198 46 A HN 0.813 nan 8.150 nan 0.000 0.465 47 Y N 2.351 122.662 120.300 0.017 0.000 2.350 47 Y HA 0.434 4.984 4.550 -0.001 0.000 0.340 47 Y C -0.332 175.574 175.900 0.011 0.000 1.006 47 Y CA -0.782 57.326 58.100 0.014 0.000 1.166 47 Y CB 1.094 39.561 38.460 0.011 0.000 1.168 47 Y HN 0.632 nan 8.280 nan 0.000 0.502 48 D N 5.842 125.904 120.400 -0.564 0.000 2.485 48 D HA 0.062 4.701 4.640 -0.001 0.000 0.221 48 D C 0.884 176.692 176.300 -0.819 0.000 1.112 48 D CA 0.020 53.716 54.000 -0.506 0.000 0.911 48 D CB 0.525 41.175 40.800 -0.250 0.000 1.019 48 D HN 0.913 nan 8.370 nan 0.000 0.516 49 E N 1.827 121.540 120.200 -0.811 0.000 2.118 49 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 49 E C 1.389 177.850 176.600 -0.230 0.000 0.992 49 E CA 1.242 57.344 56.400 -0.497 0.000 0.804 49 E CB 0.317 29.961 29.700 -0.094 0.000 0.741 49 E HN 0.494 nan 8.360 nan 0.000 0.458 50 S N -0.639 114.949 115.700 -0.186 0.000 2.447 50 S HA -0.108 4.362 4.470 -0.001 0.000 0.233 50 S C 1.851 176.396 174.600 -0.092 0.000 1.006 50 S CA 1.445 59.584 58.200 -0.101 0.000 0.957 50 S CB -0.215 62.938 63.200 -0.078 0.000 0.773 50 S HN 0.330 nan 8.310 nan 0.000 0.507 51 T N -2.828 111.647 114.554 -0.132 0.000 3.145 51 T HA 0.252 4.602 4.350 -0.001 0.000 0.281 51 T C 0.099 174.754 174.700 -0.075 0.000 1.003 51 T CA 0.258 62.306 62.100 -0.085 0.000 0.901 51 T CB -0.222 68.603 68.868 -0.072 0.000 1.112 51 T HN 0.178 nan 8.240 nan 0.000 0.535 52 D N 1.653 121.985 120.400 -0.114 0.000 2.692 52 D HA -0.157 4.483 4.640 -0.001 0.000 0.233 52 D C -0.447 175.890 176.300 0.061 0.000 1.172 52 D CA 0.969 54.972 54.000 0.005 0.000 0.636 52 D CB -1.123 39.732 40.800 0.092 0.000 1.028 52 D HN 0.792 nan 8.370 nan 0.000 0.419 53 E N -0.232 119.930 120.200 -0.063 0.000 2.256 53 E HA 0.446 4.795 4.350 -0.001 0.000 0.267 53 E C -0.391 176.261 176.600 0.087 0.000 0.892 53 E CA -0.959 55.457 56.400 0.027 0.000 0.775 53 E CB 0.993 30.683 29.700 -0.017 0.000 1.207 53 E HN 0.146 nan 8.360 nan 0.000 0.420 54 N N 0.565 119.355 118.700 0.150 0.000 2.426 54 N HA 0.249 4.989 4.740 -0.001 0.000 0.275 54 N C -1.333 174.229 175.510 0.087 0.000 1.019 54 N CA -0.301 52.848 53.050 0.164 0.000 0.941 54 N CB 1.406 39.983 38.487 0.150 0.000 1.123 54 N HN 0.057 nan 8.380 nan 0.000 0.486 55 V N 3.677 123.637 119.914 0.075 0.000 2.347 55 V HA 0.343 4.462 4.120 -0.001 0.000 0.280 55 V C -0.121 176.018 176.094 0.074 0.000 1.021 55 V CA -0.414 61.920 62.300 0.057 0.000 0.847 55 V CB 0.875 32.718 31.823 0.034 0.000 0.990 55 V HN 0.660 nan 8.190 nan 0.000 0.444 56 M N 6.094 125.740 119.600 0.075 0.000 2.066 56 M HA 0.458 4.938 4.480 -0.001 0.000 0.340 56 M C -0.928 175.438 176.300 0.110 0.000 1.053 56 M CA -0.621 54.734 55.300 0.092 0.000 0.983 56 M CB 1.637 34.286 32.600 0.081 0.000 1.520 56 M HN 0.502 nan 8.290 nan 0.000 0.428 57 L N 5.512 126.823 121.223 0.147 0.000 2.264 57 L HA 0.535 4.874 4.340 -0.001 0.000 0.289 57 L C -1.504 175.523 176.870 0.263 0.000 1.044 57 L CA -0.334 54.612 54.840 0.177 0.000 0.807 57 L CB 0.646 42.795 42.059 0.150 0.000 1.192 57 L HN 0.511 nan 8.230 nan 0.000 0.425 58 L N 5.347 126.721 121.223 0.252 0.000 2.264 58 L HA 0.635 4.974 4.340 -0.001 0.000 0.289 58 L C 0.608 177.673 176.870 0.325 0.000 1.044 58 L CA 0.127 55.138 54.840 0.284 0.000 0.807 58 L CB 1.308 43.578 42.059 0.351 0.000 1.192 58 L HN 0.846 nan 8.230 nan 0.000 0.425 59 T N -1.049 113.691 114.554 0.311 0.000 2.926 59 T HA 0.737 5.087 4.350 -0.001 0.000 0.289 59 T C 0.307 175.100 174.700 0.154 0.000 1.054 59 T CA -0.551 61.717 62.100 0.281 0.000 1.015 59 T CB 1.484 70.564 68.868 0.353 0.000 1.167 59 T HN 0.530 nan 8.240 nan 0.000 0.526 60 S N 0.578 116.332 115.700 0.090 0.000 2.626 60 S HA 0.311 4.780 4.470 -0.001 0.000 0.257 60 S C 0.072 174.654 174.600 -0.029 0.000 1.288 60 S CA -0.524 57.660 58.200 -0.027 0.000 0.980 60 S CB 0.161 63.322 63.200 -0.064 0.000 0.975 60 S HN 0.865 nan 8.310 nan 0.000 0.577 61 D N -0.016 120.307 120.400 -0.128 0.000 2.447 61 D HA 0.522 5.161 4.640 -0.001 0.000 0.265 61 D C 0.395 176.350 176.300 -0.574 0.000 1.250 61 D CA -0.121 53.751 54.000 -0.214 0.000 1.046 61 D CB 0.827 41.542 40.800 -0.141 0.000 1.095 61 D HN 0.865 nan 8.370 nan 0.000 0.555 62 A N 0.376 122.759 122.820 -0.728 0.000 2.466 62 A HA 0.247 4.566 4.320 -0.001 0.000 0.238 62 A C -1.489 175.866 177.584 -0.382 0.000 1.074 62 A CA -0.470 51.069 52.037 -0.830 0.000 0.774 62 A CB -0.118 18.674 19.000 -0.346 0.000 1.015 62 A HN 0.579 nan 8.150 nan 0.000 0.498 63 P HA 0.101 nan 4.420 nan 0.000 0.257 63 P C 0.363 177.533 177.300 -0.216 0.000 1.241 63 P CA 0.540 63.500 63.100 -0.234 0.000 0.816 63 P CB 0.464 32.126 31.700 -0.063 0.000 1.150 64 E N -0.463 119.608 120.200 -0.216 0.000 2.112 64 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 64 E C -0.117 176.516 176.600 0.056 0.000 0.979 64 E CA 0.369 56.738 56.400 -0.052 0.000 0.814 64 E CB -0.958 28.722 29.700 -0.033 0.000 0.762 64 E HN 0.146 nan 8.360 nan 0.000 0.460 65 Y N 0.119 120.440 120.300 0.035 0.000 3.108 65 Y HA -0.294 4.256 4.550 -0.000 0.000 0.208 65 Y C 0.167 176.098 175.900 0.051 0.000 1.245 65 Y CA 0.474 58.606 58.100 0.053 0.000 1.171 65 Y CB -2.031 36.449 38.460 0.034 0.000 1.331 65 Y HN -0.070 nan 8.280 nan 0.000 0.534 66 K N 2.088 122.569 120.400 0.136 0.000 2.378 66 K HA 0.190 4.510 4.320 -0.001 0.000 0.288 66 K C -2.323 174.379 176.600 0.170 0.000 1.057 66 K CA -1.586 54.777 56.287 0.127 0.000 0.971 66 K CB 0.580 33.138 32.500 0.095 0.000 0.975 66 K HN -0.063 nan 8.250 nan 0.000 0.475 67 P HA -0.097 nan 4.420 nan 0.000 0.264 67 P C -0.922 176.525 177.300 0.246 0.000 1.183 67 P CA 0.124 63.328 63.100 0.173 0.000 0.763 67 P CB 0.398 32.158 31.700 0.101 0.000 0.807 68 W N 4.252 125.581 121.300 0.049 0.000 3.792 68 W HA 0.546 5.206 4.660 -0.000 0.000 0.217 68 W C -0.646 175.892 176.519 0.033 0.000 1.098 68 W CA 0.886 58.253 57.345 0.038 0.000 1.657 68 W CB 0.536 30.020 29.460 0.040 0.000 0.773 68 W HN 0.428 nan 8.180 nan 0.000 0.836 69 A N 0.654 123.554 122.820 0.133 0.000 2.612 69 A HA 0.614 4.933 4.320 -0.001 0.000 0.293 69 A C -2.213 175.406 177.584 0.057 0.000 1.075 69 A CA -0.649 51.356 52.037 -0.054 0.000 0.680 69 A CB 0.704 19.579 19.000 -0.208 0.000 1.279 69 A HN 0.062 nan 8.150 nan 0.000 0.411 70 L N 1.248 122.477 121.223 0.010 0.000 2.313 70 L HA 0.604 4.944 4.340 -0.001 0.000 0.283 70 L C -0.946 175.940 176.870 0.026 0.000 1.013 70 L CA -0.954 53.906 54.840 0.034 0.000 0.816 70 L CB 1.855 43.923 42.059 0.015 0.000 1.236 70 L HN 0.485 nan 8.230 nan 0.000 0.419 71 V N 4.859 124.804 119.914 0.050 0.000 2.384 71 V HA 0.408 4.528 4.120 -0.001 0.000 0.287 71 V C -0.206 175.912 176.094 0.039 0.000 1.020 71 V CA -0.460 61.865 62.300 0.041 0.000 0.850 71 V CB 1.696 33.553 31.823 0.057 0.000 0.987 71 V HN 0.435 nan 8.190 nan 0.000 0.436 72 I N 4.465 125.051 120.570 0.027 0.000 2.330 72 I HA 0.448 4.618 4.170 -0.001 0.000 0.289 72 I C -0.011 176.124 176.117 0.029 0.000 1.001 72 I CA 0.048 61.364 61.300 0.027 0.000 1.193 72 I CB 1.474 39.482 38.000 0.013 0.000 1.345 72 I HN 0.642 nan 8.210 nan 0.000 0.461 73 Q N 5.342 125.167 119.800 0.041 0.000 2.322 73 Q HA 0.363 4.703 4.340 -0.001 0.000 0.265 73 Q C -1.059 174.971 176.000 0.049 0.000 0.985 73 Q CA -0.848 54.980 55.803 0.042 0.000 0.849 73 Q CB 1.692 30.459 28.738 0.048 0.000 1.274 73 Q HN 0.732 nan 8.270 nan 0.000 0.449 74 D N 1.131 121.554 120.400 0.039 0.000 2.506 74 D HA 0.097 4.736 4.640 -0.001 0.000 0.272 74 D C 0.648 176.978 176.300 0.049 0.000 1.214 74 D CA -0.193 53.830 54.000 0.039 0.000 1.067 74 D CB 0.524 41.338 40.800 0.024 0.000 1.117 74 D HN 0.491 nan 8.370 nan 0.000 0.578 75 S N -0.614 115.115 115.700 0.048 0.000 2.419 75 S HA -0.171 4.299 4.470 -0.001 0.000 0.233 75 S C 1.029 175.650 174.600 0.035 0.000 1.016 75 S CA 0.615 58.846 58.200 0.050 0.000 0.974 75 S CB -0.560 62.667 63.200 0.046 0.000 0.786 75 S HN 0.500 nan 8.310 nan 0.000 0.492 76 N N 1.443 120.160 118.700 0.027 0.000 2.314 76 N HA 0.209 4.949 4.740 -0.001 0.000 0.200 76 N C 1.071 176.593 175.510 0.020 0.000 1.135 76 N CA 0.659 53.721 53.050 0.021 0.000 0.835 76 N CB 0.104 38.601 38.487 0.016 0.000 0.989 76 N HN 0.618 nan 8.380 nan 0.000 0.478 77 G N 1.133 109.948 108.800 0.025 0.000 2.221 77 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.265 77 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.265 77 G C -0.380 174.533 174.900 0.022 0.000 1.041 77 G CA -0.010 45.105 45.100 0.024 0.000 0.807 77 G HN 0.432 nan 8.290 nan 0.000 0.502 78 E N 0.071 120.284 120.200 0.021 0.000 2.197 78 E HA 0.320 4.670 4.350 -0.001 0.000 0.281 78 E C 0.109 176.721 176.600 0.019 0.000 0.995 78 E CA -0.619 55.791 56.400 0.018 0.000 0.808 78 E CB 0.979 30.687 29.700 0.014 0.000 1.093 78 E HN 0.479 nan 8.360 nan 0.000 0.394 79 N N 2.433 121.144 118.700 0.018 0.000 2.479 79 N HA 0.153 4.893 4.740 -0.001 0.000 0.285 79 N C -0.600 174.916 175.510 0.011 0.000 1.075 79 N CA -0.329 52.732 53.050 0.019 0.000 0.967 79 N CB 1.223 39.723 38.487 0.022 0.000 1.137 79 N HN 0.199 nan 8.380 nan 0.000 0.472 80 K N 3.245 123.651 120.400 0.009 0.000 2.358 80 K HA 0.424 4.743 4.320 -0.001 0.000 0.260 80 K C -1.335 175.262 176.600 -0.005 0.000 0.956 80 K CA -0.477 55.810 56.287 -0.000 0.000 0.834 80 K CB 0.887 33.386 32.500 -0.002 0.000 1.102 80 K HN 0.479 nan 8.250 nan 0.000 0.431 81 I N 4.171 124.731 120.570 -0.017 0.000 2.354 81 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 81 I C -0.425 175.660 176.117 -0.053 0.000 0.989 81 I CA -0.783 60.498 61.300 -0.032 0.000 1.188 81 I CB 1.717 39.692 38.000 -0.042 0.000 1.342 81 I HN 0.367 nan 8.210 nan 0.000 0.457 82 K N 7.036 127.400 120.400 -0.060 0.000 2.367 82 K HA 0.499 4.819 4.320 -0.001 0.000 0.263 82 K C -0.845 175.680 176.600 -0.126 0.000 1.000 82 K CA -0.770 55.471 56.287 -0.076 0.000 0.891 82 K CB 1.388 33.859 32.500 -0.048 0.000 1.117 82 K HN 0.402 nan 8.250 nan 0.000 0.443 83 M N 4.000 123.496 119.600 -0.173 0.000 2.217 83 M HA 0.250 4.730 4.480 -0.001 0.000 0.354 83 M C 0.114 176.299 176.300 -0.191 0.000 1.225 83 M CA -0.002 55.134 55.300 -0.273 0.000 1.137 83 M CB -0.140 32.273 32.600 -0.312 0.000 1.576 83 M HN 0.484 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.107 121.223 -0.194 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 84 L CA 0.000 54.786 54.840 -0.089 0.000 0.813 84 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502