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 2zhx_1_H DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.494 175.510 -0.027 0.000 1.280 3 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 3 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 4 L N 0.459 121.643 121.223 -0.065 0.000 2.577 4 L HA 0.257 4.597 4.340 -0.000 0.000 0.225 4 L C 1.879 178.692 176.870 -0.095 0.000 1.053 4 L CA 0.641 55.417 54.840 -0.107 0.000 0.866 4 L CB 0.005 41.928 42.059 -0.226 0.000 1.132 4 L HN 0.701 nan 8.230 nan 0.000 0.486 5 S N -1.401 114.257 115.700 -0.069 0.000 2.474 5 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 5 S C 1.396 175.975 174.600 -0.036 0.000 0.997 5 S CA 1.067 59.239 58.200 -0.048 0.000 0.949 5 S CB -0.438 62.745 63.200 -0.027 0.000 0.766 5 S HN 0.415 nan 8.310 nan 0.000 0.517 6 D N 2.086 122.467 120.400 -0.032 0.000 2.144 6 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 6 D C 1.856 178.142 176.300 -0.023 0.000 0.984 6 D CA 1.322 55.308 54.000 -0.022 0.000 0.834 6 D CB -0.345 40.446 40.800 -0.016 0.000 0.955 6 D HN 0.703 nan 8.370 nan 0.000 0.465 7 I N -1.008 119.543 120.570 -0.031 0.000 2.493 7 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 7 I C 2.028 178.129 176.117 -0.027 0.000 1.160 7 I CA 0.916 62.200 61.300 -0.027 0.000 1.445 7 I CB -0.077 37.905 38.000 -0.031 0.000 1.086 7 I HN -0.131 nan 8.210 nan 0.000 0.433 8 I N 1.941 122.492 120.570 -0.032 0.000 2.163 8 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 8 I C 3.200 179.306 176.117 -0.019 0.000 1.081 8 I CA 1.807 63.093 61.300 -0.023 0.000 1.353 8 I CB -1.120 36.867 38.000 -0.021 0.000 1.054 8 I HN 0.428 nan 8.210 nan 0.000 0.407 9 E N 1.391 121.580 120.200 -0.019 0.000 2.267 9 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 9 E C 2.054 178.645 176.600 -0.015 0.000 0.998 9 E CA 1.642 58.032 56.400 -0.017 0.000 0.830 9 E CB -0.587 29.103 29.700 -0.016 0.000 0.751 9 E HN 0.532 nan 8.360 nan 0.000 0.491 10 K N -0.540 119.851 120.400 -0.015 0.000 1.995 10 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 10 K C 2.297 178.888 176.600 -0.014 0.000 1.041 10 K CA 1.262 57.541 56.287 -0.013 0.000 0.942 10 K CB -0.031 32.462 32.500 -0.012 0.000 0.731 10 K HN 0.255 nan 8.250 nan 0.000 0.439 11 E N -0.380 119.811 120.200 -0.014 0.000 2.338 11 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 11 E C 1.316 177.908 176.600 -0.014 0.000 1.007 11 E CA 1.593 57.985 56.400 -0.014 0.000 0.849 11 E CB 0.261 29.952 29.700 -0.015 0.000 0.774 11 E HN 0.596 nan 8.360 nan 0.000 0.506 12 T N -5.943 108.603 114.554 -0.014 0.000 2.989 12 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 12 T C 1.325 176.016 174.700 -0.016 0.000 0.981 12 T CA 0.211 62.303 62.100 -0.014 0.000 0.980 12 T CB 0.508 69.368 68.868 -0.014 0.000 1.133 12 T HN 0.141 nan 8.240 nan 0.000 0.489 13 G N 1.370 110.160 108.800 -0.016 0.000 2.341 13 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.278 13 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.278 13 G C -0.406 174.482 174.900 -0.019 0.000 1.111 13 G CA 0.004 45.095 45.100 -0.016 0.000 0.982 13 G HN 0.745 nan 8.290 nan 0.000 0.502 14 K N -0.007 120.381 120.400 -0.021 0.000 2.553 14 K HA 0.440 4.760 4.320 -0.000 0.000 0.250 14 K C 0.106 176.691 176.600 -0.025 0.000 0.953 14 K CA -0.697 55.574 56.287 -0.026 0.000 0.800 14 K CB 1.013 33.494 32.500 -0.032 0.000 1.243 14 K HN 0.120 nan 8.250 nan 0.000 0.435 15 Q N 4.319 124.103 119.800 -0.027 0.000 2.409 15 Q HA 0.196 4.536 4.340 -0.000 0.000 0.240 15 Q C -0.488 175.497 176.000 -0.025 0.000 1.226 15 Q CA 0.285 56.074 55.803 -0.023 0.000 0.895 15 Q CB -0.105 28.620 28.738 -0.022 0.000 1.491 15 Q HN 0.449 nan 8.270 nan 0.000 0.509 16 L N 1.280 122.491 121.223 -0.020 0.000 2.388 16 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 16 L C -0.422 176.446 176.870 -0.003 0.000 0.998 16 L CA -1.252 53.579 54.840 -0.015 0.000 0.817 16 L CB 2.385 44.434 42.059 -0.017 0.000 1.338 16 L HN 0.116 nan 8.230 nan 0.000 0.414 17 V N 2.149 122.067 119.914 0.007 0.000 2.370 17 V HA 0.375 4.495 4.120 -0.000 0.000 0.279 17 V C 0.345 176.455 176.094 0.027 0.000 1.029 17 V CA -0.618 61.690 62.300 0.014 0.000 0.870 17 V CB 1.329 33.162 31.823 0.016 0.000 0.984 17 V HN 0.490 nan 8.190 nan 0.000 0.451 18 I N 4.130 124.715 120.570 0.026 0.000 2.668 18 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 18 I C 1.361 177.500 176.117 0.036 0.000 1.168 18 I CA 0.609 61.935 61.300 0.044 0.000 1.424 18 I CB 0.716 38.749 38.000 0.056 0.000 1.377 18 I HN 0.802 nan 8.210 nan 0.000 0.560 19 Q N 5.319 125.144 119.800 0.041 0.000 2.396 19 Q HA 0.085 4.425 4.340 -0.000 0.000 0.220 19 Q C -0.334 175.671 176.000 0.008 0.000 0.900 19 Q CA 0.479 56.298 55.803 0.027 0.000 0.925 19 Q CB 0.669 29.430 28.738 0.038 0.000 1.065 19 Q HN 0.756 nan 8.270 nan 0.000 0.535 20 E N -0.740 119.460 120.200 -0.001 0.000 2.375 20 E HA 0.464 4.814 4.350 -0.000 0.000 0.280 20 E C -1.412 175.138 176.600 -0.083 0.000 0.972 20 E CA -0.675 55.705 56.400 -0.033 0.000 0.782 20 E CB 1.676 31.362 29.700 -0.024 0.000 1.229 20 E HN -0.250 nan 8.360 nan 0.000 0.439 21 S N 2.538 118.153 115.700 -0.143 0.000 2.664 21 S HA 0.326 4.796 4.470 -0.000 0.000 0.262 21 S C -0.488 173.994 174.600 -0.197 0.000 1.229 21 S CA -0.707 57.313 58.200 -0.300 0.000 1.151 21 S CB 0.157 63.070 63.200 -0.479 0.000 1.054 21 S HN 0.405 nan 8.310 nan 0.000 0.483 22 I N 3.201 123.686 120.570 -0.141 0.000 2.342 22 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 22 I C 0.019 176.091 176.117 -0.075 0.000 1.010 22 I CA -0.940 60.310 61.300 -0.082 0.000 1.308 22 I CB 0.675 38.647 38.000 -0.047 0.000 1.400 22 I HN 0.449 nan 8.210 nan 0.000 0.488 23 L N 8.324 129.511 121.223 -0.059 0.000 2.290 23 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 23 L C -0.304 176.542 176.870 -0.040 0.000 1.078 23 L CA 0.411 55.223 54.840 -0.047 0.000 0.815 23 L CB 0.379 42.416 42.059 -0.038 0.000 1.162 23 L HN 0.507 nan 8.230 nan 0.000 0.435 24 M N 5.349 124.922 119.600 -0.044 0.000 2.591 24 M HA 0.456 4.936 4.480 -0.000 0.000 0.306 24 M C -0.832 175.432 176.300 -0.061 0.000 1.190 24 M CA -0.773 54.501 55.300 -0.044 0.000 0.889 24 M CB 2.052 34.632 32.600 -0.034 0.000 1.728 24 M HN 0.400 nan 8.290 nan 0.000 0.458 25 L N 2.039 123.231 121.223 -0.052 0.000 2.468 25 L HA 0.319 4.659 4.340 -0.000 0.000 0.254 25 L C -1.286 175.539 176.870 -0.075 0.000 1.171 25 L CA -1.723 53.081 54.840 -0.060 0.000 0.809 25 L CB 0.094 42.129 42.059 -0.041 0.000 1.155 25 L HN 0.471 nan 8.230 nan 0.000 0.473 26 P HA -0.177 nan 4.420 nan 0.000 0.218 26 P C 1.038 178.313 177.300 -0.042 0.000 1.149 26 P CA 1.248 64.293 63.100 -0.092 0.000 0.817 26 P CB 0.201 31.854 31.700 -0.078 0.000 0.785 27 E N -0.119 120.065 120.200 -0.026 0.000 2.409 27 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 27 E C 1.679 178.279 176.600 -0.001 0.000 1.024 27 E CA 0.585 56.981 56.400 -0.007 0.000 0.861 27 E CB 0.097 29.793 29.700 -0.007 0.000 0.788 27 E HN 0.369 nan 8.360 nan 0.000 0.521 28 E N -0.562 119.632 120.200 -0.010 0.000 2.045 28 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 28 E C 2.179 178.787 176.600 0.014 0.000 0.968 28 E CA 0.740 57.139 56.400 -0.001 0.000 0.813 28 E CB 0.189 29.883 29.700 -0.010 0.000 0.780 28 E HN 0.059 nan 8.360 nan 0.000 0.455 29 V N 2.244 122.161 119.914 0.005 0.000 2.250 29 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 29 V C 2.483 178.631 176.094 0.089 0.000 1.060 29 V CA 2.376 64.701 62.300 0.042 0.000 1.030 29 V CB -0.716 31.097 31.823 -0.018 0.000 0.643 29 V HN 0.358 nan 8.190 nan 0.000 0.445 30 E N 0.244 120.488 120.200 0.074 0.000 2.065 30 E HA -0.354 3.996 4.350 -0.000 0.000 0.201 30 E C 2.309 178.957 176.600 0.080 0.000 1.016 30 E CA 2.118 58.577 56.400 0.098 0.000 0.818 30 E CB -0.287 29.453 29.700 0.067 0.000 0.749 30 E HN 0.730 nan 8.360 nan 0.000 0.453 31 E N -0.327 119.906 120.200 0.054 0.000 2.130 31 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 31 E C 1.972 178.600 176.600 0.048 0.000 0.998 31 E CA 1.653 58.079 56.400 0.043 0.000 0.806 31 E CB 0.177 29.895 29.700 0.030 0.000 0.738 31 E HN 0.280 nan 8.360 nan 0.000 0.459 32 V N 0.293 120.243 119.914 0.059 0.000 3.052 32 V HA -0.058 4.062 4.120 -0.000 0.000 0.254 32 V C 1.987 178.123 176.094 0.070 0.000 1.100 32 V CA 0.813 63.148 62.300 0.059 0.000 1.112 32 V CB 0.015 31.874 31.823 0.060 0.000 0.738 32 V HN 0.270 nan 8.190 nan 0.000 0.469 33 I N 0.002 120.630 120.570 0.096 0.000 3.718 33 I HA 0.392 4.561 4.170 -0.000 0.000 0.297 33 I C 1.702 177.859 176.117 0.066 0.000 1.220 33 I CA 1.035 62.393 61.300 0.096 0.000 1.381 33 I CB 0.369 38.474 38.000 0.175 0.000 1.238 33 I HN 0.434 nan 8.210 nan 0.000 0.448 34 G N 2.392 111.241 108.800 0.082 0.000 2.140 34 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.211 34 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.211 34 G C -0.276 174.667 174.900 0.071 0.000 1.013 34 G CA -0.239 44.896 45.100 0.060 0.000 0.705 34 G HN 0.510 nan 8.290 nan 0.000 0.508 35 N N -0.138 118.647 118.700 0.142 0.000 2.621 35 N HA 0.219 4.959 4.740 -0.000 0.000 0.271 35 N C -0.436 175.283 175.510 0.348 0.000 1.181 35 N CA -0.755 52.413 53.050 0.196 0.000 0.805 35 N CB 1.201 39.744 38.487 0.093 0.000 1.351 35 N HN 0.246 nan 8.380 nan 0.000 0.539 36 K N 3.621 124.149 120.400 0.213 0.000 2.382 36 K HA 0.171 4.491 4.320 -0.000 0.000 0.286 36 K C -1.998 174.710 176.600 0.180 0.000 1.062 36 K CA -1.045 55.336 56.287 0.156 0.000 1.000 36 K CB 0.449 32.997 32.500 0.081 0.000 0.954 36 K HN 0.273 nan 8.250 nan 0.000 0.470 37 P HA 0.070 nan 4.420 nan 0.000 0.275 37 P C 0.611 177.870 177.300 -0.069 0.000 1.266 37 P CA 0.069 63.116 63.100 -0.089 0.000 0.793 37 P CB 0.592 31.761 31.700 -0.885 0.000 1.074 38 E N 0.240 120.401 120.200 -0.064 0.000 2.001 38 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 38 E C 1.390 177.944 176.600 -0.076 0.000 1.002 38 E CA 1.789 58.169 56.400 -0.033 0.000 0.819 38 E CB -0.901 28.797 29.700 -0.002 0.000 0.769 38 E HN 0.548 nan 8.360 nan 0.000 0.454 39 S N -0.731 114.896 115.700 -0.122 0.000 2.837 39 S HA 0.449 4.919 4.470 -0.000 0.000 0.314 39 S C -1.064 173.443 174.600 -0.155 0.000 1.098 39 S CA -0.331 57.804 58.200 -0.108 0.000 0.903 39 S CB 0.791 63.945 63.200 -0.075 0.000 1.310 39 S HN 0.411 nan 8.310 nan 0.000 0.581 40 D N 1.107 121.438 120.400 -0.114 0.000 2.419 40 D HA 0.295 4.935 4.640 -0.000 0.000 0.236 40 D C -0.392 175.824 176.300 -0.140 0.000 1.165 40 D CA 0.805 54.736 54.000 -0.115 0.000 0.882 40 D CB 0.153 40.910 40.800 -0.071 0.000 1.201 40 D HN 0.362 nan 8.370 nan 0.000 0.443 41 I N 1.169 121.655 120.570 -0.139 0.000 2.608 41 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 41 I C -0.551 175.542 176.117 -0.040 0.000 1.049 41 I CA -0.879 60.345 61.300 -0.128 0.000 1.063 41 I CB 1.703 39.561 38.000 -0.238 0.000 1.248 41 I HN 0.007 nan 8.210 nan 0.000 0.424 42 L N 6.049 127.294 121.223 0.036 0.000 2.282 42 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 42 L C -0.546 176.379 176.870 0.091 0.000 1.033 42 L CA -0.787 54.060 54.840 0.011 0.000 0.807 42 L CB 1.661 43.713 42.059 -0.011 0.000 1.209 42 L HN 0.272 nan 8.230 nan 0.000 0.423 43 V N 2.630 122.547 119.914 0.004 0.000 2.258 43 V HA 0.158 4.278 4.120 -0.000 0.000 0.258 43 V C -0.243 175.870 176.094 0.033 0.000 1.121 43 V CA -0.817 61.530 62.300 0.078 0.000 0.942 43 V CB -0.589 31.261 31.823 0.045 0.000 1.170 43 V HN 0.558 nan 8.190 nan 0.000 0.487 44 H N 1.794 120.873 119.070 0.014 0.000 2.803 44 H HA 0.513 5.068 4.556 -0.000 0.000 0.330 44 H C 0.416 175.753 175.328 0.014 0.000 1.057 44 H CA 0.115 56.162 56.048 -0.000 0.000 1.458 44 H CB 0.582 30.329 29.762 -0.024 0.000 1.470 44 H HN 0.529 nan 8.280 nan 0.000 0.560 45 T N 2.376 116.998 114.554 0.113 0.000 2.881 45 T HA 0.686 5.036 4.350 -0.000 0.000 0.291 45 T C -0.368 174.384 174.700 0.086 0.000 0.990 45 T CA -0.797 61.356 62.100 0.089 0.000 0.976 45 T CB 1.202 70.106 68.868 0.060 0.000 0.970 45 T HN 0.761 nan 8.240 nan 0.000 0.438 46 A N 2.809 125.685 122.820 0.093 0.000 2.355 46 A HA 0.802 5.122 4.320 -0.000 0.000 0.324 46 A C -1.623 176.052 177.584 0.152 0.000 1.117 46 A CA -0.738 51.358 52.037 0.098 0.000 0.785 46 A CB 1.139 20.174 19.000 0.060 0.000 1.254 46 A HN 0.794 nan 8.150 nan 0.000 0.453 47 Y N 1.417 121.723 120.300 0.010 0.000 2.341 47 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 47 Y C -0.491 175.412 175.900 0.005 0.000 1.014 47 Y CA -1.172 56.932 58.100 0.008 0.000 1.111 47 Y CB 1.520 39.984 38.460 0.006 0.000 1.194 47 Y HN 0.640 nan 8.280 nan 0.000 0.462 48 D N 5.180 125.220 120.400 -0.600 0.000 2.468 48 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 48 D C -0.598 175.153 176.300 -0.915 0.000 1.155 48 D CA -0.190 53.476 54.000 -0.558 0.000 0.924 48 D CB 0.373 41.011 40.800 -0.271 0.000 1.029 48 D HN 0.662 nan 8.370 nan 0.000 0.515 49 E N 2.024 121.758 120.200 -0.778 0.000 1.999 49 E HA 0.090 4.440 4.350 -0.000 0.000 0.296 49 E C 0.235 176.705 176.600 -0.217 0.000 1.187 49 E CA 0.076 56.189 56.400 -0.478 0.000 1.229 49 E CB -0.560 29.055 29.700 -0.141 0.000 1.131 49 E HN 0.329 nan 8.360 nan 0.000 0.478 50 S N -0.243 115.337 115.700 -0.201 0.000 1.946 50 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 50 S C 1.288 175.841 174.600 -0.078 0.000 0.832 50 S CA 0.208 58.346 58.200 -0.102 0.000 1.453 50 S CB -0.485 62.662 63.200 -0.089 0.000 0.947 50 S HN 0.306 nan 8.310 nan 0.000 0.408 51 T N -1.101 113.390 114.554 -0.106 0.000 2.975 51 T HA 0.312 4.662 4.350 -0.000 0.000 0.257 51 T C 0.195 174.875 174.700 -0.034 0.000 1.003 51 T CA 0.942 63.006 62.100 -0.060 0.000 0.932 51 T CB -0.059 68.772 68.868 -0.062 0.000 1.087 51 T HN 0.338 nan 8.240 nan 0.000 0.512 52 D N 1.442 121.805 120.400 -0.062 0.000 2.746 52 D HA -0.142 4.498 4.640 -0.000 0.000 0.241 52 D C -0.759 175.633 176.300 0.152 0.000 1.140 52 D CA 0.723 54.778 54.000 0.092 0.000 0.707 52 D CB -1.398 39.476 40.800 0.123 0.000 1.034 52 D HN 0.797 nan 8.370 nan 0.000 0.423 53 E N 0.268 120.515 120.200 0.079 0.000 2.293 53 E HA 0.414 4.764 4.350 -0.000 0.000 0.270 53 E C -0.422 176.299 176.600 0.201 0.000 0.879 53 E CA -1.111 55.355 56.400 0.111 0.000 0.756 53 E CB 0.920 30.635 29.700 0.026 0.000 1.208 53 E HN 0.123 nan 8.360 nan 0.000 0.428 54 N N 1.222 120.035 118.700 0.190 0.000 2.444 54 N HA 0.232 4.972 4.740 -0.000 0.000 0.271 54 N C -1.026 174.547 175.510 0.106 0.000 1.069 54 N CA -0.223 52.935 53.050 0.179 0.000 0.965 54 N CB 1.500 40.057 38.487 0.117 0.000 1.092 54 N HN 0.111 nan 8.380 nan 0.000 0.476 55 V N 3.559 123.531 119.914 0.097 0.000 2.350 55 V HA 0.391 4.511 4.120 -0.000 0.000 0.285 55 V C -0.024 176.112 176.094 0.069 0.000 1.014 55 V CA -0.451 61.887 62.300 0.062 0.000 0.831 55 V CB 0.685 32.530 31.823 0.037 0.000 1.000 55 V HN 0.546 nan 8.190 nan 0.000 0.433 56 M N 5.907 125.549 119.600 0.069 0.000 2.114 56 M HA 0.498 4.978 4.480 -0.000 0.000 0.332 56 M C -1.019 175.333 176.300 0.087 0.000 1.014 56 M CA -0.598 54.754 55.300 0.086 0.000 0.956 56 M CB 1.915 34.567 32.600 0.087 0.000 1.551 56 M HN 0.474 nan 8.290 nan 0.000 0.427 57 L N 5.423 126.702 121.223 0.093 0.000 2.265 57 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 57 L C -1.507 175.443 176.870 0.133 0.000 1.033 57 L CA -0.335 54.544 54.840 0.064 0.000 0.814 57 L CB 0.657 42.693 42.059 -0.038 0.000 1.203 57 L HN 0.548 nan 8.230 nan 0.000 0.423 58 L N 5.397 126.727 121.223 0.177 0.000 2.257 58 L HA 0.624 4.964 4.340 -0.000 0.000 0.290 58 L C 0.671 177.686 176.870 0.242 0.000 1.044 58 L CA 0.153 55.143 54.840 0.249 0.000 0.810 58 L CB 1.291 43.549 42.059 0.332 0.000 1.193 58 L HN 0.805 nan 8.230 nan 0.000 0.425 59 T N -1.049 113.635 114.554 0.216 0.000 2.883 59 T HA 0.726 5.076 4.350 -0.000 0.000 0.284 59 T C 0.411 175.193 174.700 0.137 0.000 1.041 59 T CA -0.370 61.842 62.100 0.186 0.000 1.007 59 T CB 1.329 70.285 68.868 0.146 0.000 1.220 59 T HN 0.511 nan 8.240 nan 0.000 0.552 60 S N 0.469 116.235 115.700 0.111 0.000 2.632 60 S HA 0.247 4.717 4.470 -0.000 0.000 0.254 60 S C 0.337 174.987 174.600 0.083 0.000 1.291 60 S CA -0.526 57.696 58.200 0.037 0.000 0.974 60 S CB -0.248 62.966 63.200 0.024 0.000 1.016 60 S HN 0.864 nan 8.310 nan 0.000 0.579 61 D N -0.152 120.259 120.400 0.019 0.000 2.314 61 D HA 0.359 4.999 4.640 -0.000 0.000 0.252 61 D C 1.595 177.900 176.300 0.008 0.000 1.295 61 D CA 0.457 54.469 54.000 0.020 0.000 0.995 61 D CB 0.288 41.075 40.800 -0.023 0.000 1.125 61 D HN 0.570 nan 8.370 nan 0.000 0.537 62 A N 0.706 123.516 122.820 -0.016 0.000 1.859 62 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 62 A C -0.629 176.709 177.584 -0.410 0.000 1.198 62 A CA 2.301 54.289 52.037 -0.082 0.000 0.629 62 A CB -1.944 17.043 19.000 -0.021 0.000 0.830 62 A HN 0.573 nan 8.150 nan 0.000 0.446 63 P HA 0.014 nan 4.420 nan 0.000 0.208 63 P C 0.674 177.727 177.300 -0.412 0.000 1.195 63 P CA 2.010 64.940 63.100 -0.284 0.000 0.927 63 P CB -0.604 31.006 31.700 -0.149 0.000 0.778 64 E N -0.151 119.882 120.200 -0.278 0.000 2.081 64 E HA 0.214 4.564 4.350 -0.000 0.000 0.281 64 E C -1.060 175.435 176.600 -0.175 0.000 0.986 64 E CA -0.741 55.531 56.400 -0.213 0.000 0.796 64 E CB -0.866 28.783 29.700 -0.084 0.000 1.085 64 E HN 0.176 nan 8.360 nan 0.000 0.398 65 Y N 1.337 121.655 120.300 0.030 0.000 2.594 65 Y HA 0.425 4.975 4.550 -0.000 0.000 0.344 65 Y C 1.130 177.044 175.900 0.022 0.000 1.185 65 Y CA -0.206 57.915 58.100 0.034 0.000 1.565 65 Y CB -0.071 38.405 38.460 0.027 0.000 1.415 65 Y HN 0.610 nan 8.280 nan 0.000 0.488 66 K N 4.065 124.556 120.400 0.151 0.000 2.263 66 K HA 0.503 4.823 4.320 -0.000 0.000 0.272 66 K C -2.953 173.735 176.600 0.146 0.000 1.033 66 K CA -2.235 54.123 56.287 0.119 0.000 0.884 66 K CB 0.024 32.578 32.500 0.090 0.000 1.107 66 K HN 0.212 nan 8.250 nan 0.000 0.460 67 P HA 0.191 nan 4.420 nan 0.000 0.269 67 P C -0.071 177.377 177.300 0.247 0.000 1.217 67 P CA 0.044 63.227 63.100 0.139 0.000 0.783 67 P CB 0.510 32.253 31.700 0.072 0.000 0.898 68 W N 1.909 123.217 121.300 0.014 0.000 3.641 68 W HA 0.494 5.154 4.660 0.000 0.000 0.167 68 W C -1.140 175.388 176.519 0.015 0.000 0.978 68 W CA 0.856 58.212 57.345 0.018 0.000 1.440 68 W CB 0.475 29.953 29.460 0.029 0.000 0.602 68 W HN 0.474 nan 8.180 nan 0.000 0.907 69 A N 1.559 124.483 122.820 0.172 0.000 2.582 69 A HA 0.556 4.876 4.320 -0.000 0.000 0.297 69 A C -2.397 175.234 177.584 0.079 0.000 1.059 69 A CA -0.528 51.513 52.037 0.006 0.000 0.705 69 A CB 0.776 19.726 19.000 -0.083 0.000 1.279 69 A HN 0.317 nan 8.150 nan 0.000 0.404 70 L N 2.136 123.371 121.223 0.020 0.000 2.325 70 L HA 0.901 5.241 4.340 -0.000 0.000 0.278 70 L C -1.283 175.604 176.870 0.028 0.000 1.023 70 L CA -0.736 54.122 54.840 0.031 0.000 0.811 70 L CB 1.852 43.916 42.059 0.008 0.000 1.249 70 L HN 0.583 nan 8.230 nan 0.000 0.431 71 V N 5.557 125.497 119.914 0.043 0.000 2.686 71 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 71 V C -0.460 175.657 176.094 0.039 0.000 1.065 71 V CA -0.391 61.933 62.300 0.041 0.000 0.894 71 V CB 1.923 33.781 31.823 0.059 0.000 1.004 71 V HN 0.569 nan 8.190 nan 0.000 0.424 72 I N 3.859 124.448 120.570 0.030 0.000 2.464 72 I HA 0.384 4.554 4.170 -0.000 0.000 0.277 72 I C -0.040 176.098 176.117 0.035 0.000 1.040 72 I CA -0.161 61.158 61.300 0.032 0.000 1.153 72 I CB 1.498 39.509 38.000 0.019 0.000 1.274 72 I HN 0.692 nan 8.210 nan 0.000 0.469 73 Q N 5.659 125.487 119.800 0.046 0.000 2.279 73 Q HA 0.200 4.540 4.340 -0.000 0.000 0.256 73 Q C -0.826 175.206 176.000 0.054 0.000 0.937 73 Q CA -0.611 55.220 55.803 0.046 0.000 0.933 73 Q CB 1.256 30.023 28.738 0.048 0.000 1.189 73 Q HN 0.658 nan 8.270 nan 0.000 0.417 74 D N 1.336 121.762 120.400 0.043 0.000 2.487 74 D HA 0.107 4.747 4.640 -0.000 0.000 0.262 74 D C 0.676 177.005 176.300 0.049 0.000 1.130 74 D CA -0.198 53.830 54.000 0.046 0.000 1.038 74 D CB 0.546 41.365 40.800 0.031 0.000 1.142 74 D HN 0.526 nan 8.370 nan 0.000 0.575 75 S N -0.374 115.357 115.700 0.051 0.000 2.440 75 S HA -0.239 4.231 4.470 -0.000 0.000 0.240 75 S C 1.272 175.891 174.600 0.030 0.000 1.014 75 S CA 0.957 59.185 58.200 0.047 0.000 0.980 75 S CB -0.549 62.678 63.200 0.045 0.000 0.775 75 S HN 0.480 nan 8.310 nan 0.000 0.499 76 N N 1.279 119.994 118.700 0.026 0.000 2.251 76 N HA 0.175 4.915 4.740 -0.000 0.000 0.181 76 N C 1.552 177.072 175.510 0.017 0.000 1.019 76 N CA 1.304 54.366 53.050 0.019 0.000 0.862 76 N CB -0.045 38.452 38.487 0.016 0.000 0.992 76 N HN 0.652 nan 8.380 nan 0.000 0.429 77 G N 0.466 109.279 108.800 0.021 0.000 2.672 77 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.197 77 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.197 77 G C -0.368 174.545 174.900 0.021 0.000 0.995 77 G CA -0.105 45.007 45.100 0.020 0.000 0.754 77 G HN 0.439 nan 8.290 nan 0.000 0.505 78 E N 1.371 121.583 120.200 0.020 0.000 2.338 78 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 78 E C -0.839 175.774 176.600 0.021 0.000 1.029 78 E CA -0.538 55.873 56.400 0.018 0.000 0.872 78 E CB 0.753 30.462 29.700 0.014 0.000 1.015 78 E HN 0.148 nan 8.360 nan 0.000 0.417 79 N N 2.662 121.374 118.700 0.021 0.000 2.430 79 N HA 0.208 4.948 4.740 -0.000 0.000 0.292 79 N C -1.184 174.335 175.510 0.016 0.000 1.051 79 N CA -0.788 52.276 53.050 0.023 0.000 0.917 79 N CB 1.443 39.947 38.487 0.028 0.000 1.164 79 N HN 0.346 nan 8.380 nan 0.000 0.484 80 K N 1.996 122.404 120.400 0.013 0.000 2.290 80 K HA 0.417 4.737 4.320 -0.000 0.000 0.250 80 K C 0.032 176.633 176.600 0.001 0.000 1.092 80 K CA -0.175 56.115 56.287 0.005 0.000 1.006 80 K CB 0.356 32.857 32.500 0.002 0.000 1.549 80 K HN 0.457 nan 8.250 nan 0.000 0.436 81 I N 1.624 122.192 120.570 -0.002 0.000 2.938 81 I HA 0.208 4.377 4.170 -0.000 0.000 0.285 81 I C 0.483 176.580 176.117 -0.034 0.000 1.182 81 I CA -0.067 61.225 61.300 -0.012 0.000 1.388 81 I CB 0.555 38.547 38.000 -0.015 0.000 1.390 81 I HN 0.479 nan 8.210 nan 0.000 0.600 82 K N 5.972 126.339 120.400 -0.054 0.000 2.670 82 K HA 0.434 4.754 4.320 -0.000 0.000 0.274 82 K C -0.914 175.616 176.600 -0.116 0.000 1.068 82 K CA -0.738 55.506 56.287 -0.071 0.000 0.967 82 K CB 1.057 33.529 32.500 -0.047 0.000 1.297 82 K HN 0.424 nan 8.250 nan 0.000 0.477 83 M N 1.880 121.377 119.600 -0.171 0.000 2.232 83 M HA 0.579 5.059 4.480 -0.000 0.000 0.321 83 M C 0.364 176.540 176.300 -0.207 0.000 1.101 83 M CA -0.592 54.541 55.300 -0.278 0.000 1.181 83 M CB -0.250 32.162 32.600 -0.314 0.000 1.432 83 M HN 0.712 nan 8.290 nan 0.000 0.457 84 L N 0.000 121.073 121.223 -0.250 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 84 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502