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 3n1z_1_C DATA FIRST_RESID 3 DATA SEQUENCE TFPIMSNFER DFVIQLVPVD TEDTMDQVAE KCAYHSINRR VHPQPEKILR DATA SEQUENCE VRRHEDGTLF PRGMIVSDAG LRPTETLDII FMD 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 0.000 174.815 174.700 0.192 0.000 1.109 3 T CA 0.000 62.156 62.100 0.093 0.000 1.349 3 T CB 0.000 68.899 68.868 0.051 0.000 0.612 4 F N 6.641 126.578 119.950 -0.020 0.000 2.623 4 F HA 0.641 5.168 4.527 -0.001 0.000 0.323 4 F C -2.697 173.092 175.800 -0.018 0.000 1.158 4 F CA -1.570 56.418 58.000 -0.021 0.000 1.030 4 F CB 2.193 41.177 39.000 -0.027 0.000 1.280 4 F HN 0.268 nan 8.300 nan 0.000 0.474 5 P HA 0.518 nan 4.420 nan 0.000 0.284 5 P C -1.273 175.796 177.300 -0.384 0.000 1.253 5 P CA -0.148 62.753 63.100 -0.331 0.000 0.800 5 P CB 2.153 33.681 31.700 -0.287 0.000 0.961 6 I N -0.684 119.803 120.570 -0.138 0.000 2.994 6 I HA 0.546 4.716 4.170 -0.001 0.000 0.306 6 I C -0.723 175.368 176.117 -0.044 0.000 1.195 6 I CA -1.502 59.763 61.300 -0.057 0.000 1.001 6 I CB 1.666 39.715 38.000 0.081 0.000 1.244 6 I HN -0.015 nan 8.210 nan 0.000 0.437 7 M N 2.916 122.496 119.600 -0.033 0.000 2.088 7 M HA 0.356 4.835 4.480 -0.001 0.000 0.346 7 M C -0.018 176.265 176.300 -0.028 0.000 1.111 7 M CA -0.123 55.148 55.300 -0.050 0.000 1.017 7 M CB 0.693 33.250 32.600 -0.072 0.000 1.568 7 M HN 0.814 nan 8.290 nan 0.000 0.445 8 S N 3.274 118.966 115.700 -0.015 0.000 2.465 8 S HA 0.266 4.736 4.470 -0.001 0.000 0.279 8 S C 0.011 174.613 174.600 0.003 0.000 1.201 8 S CA -0.413 57.803 58.200 0.026 0.000 1.053 8 S CB -0.015 63.243 63.200 0.097 0.000 0.953 8 S HN 0.641 nan 8.310 nan 0.000 0.488 9 N N 5.219 123.910 118.700 -0.015 0.000 2.976 9 N HA 0.239 4.979 4.740 -0.001 0.000 0.255 9 N C -1.016 174.505 175.510 0.018 0.000 1.312 9 N CA -0.615 52.414 53.050 -0.034 0.000 0.897 9 N CB -0.290 38.119 38.487 -0.130 0.000 1.184 9 N HN 0.552 nan 8.380 nan 0.000 0.497 10 F N 1.118 121.046 119.950 -0.037 0.000 2.553 10 F HA 0.076 4.603 4.527 -0.001 0.000 0.356 10 F C 1.259 177.059 175.800 -0.001 0.000 1.142 10 F CA -0.003 57.979 58.000 -0.031 0.000 1.322 10 F CB 0.621 39.615 39.000 -0.009 0.000 1.126 10 F HN 0.363 nan 8.300 nan 0.000 0.599 11 E N 3.851 124.021 120.200 -0.050 0.000 2.383 11 E HA 0.129 4.478 4.350 -0.001 0.000 0.264 11 E C 0.450 177.287 176.600 0.395 0.000 1.050 11 E CA -0.113 56.366 56.400 0.132 0.000 0.896 11 E CB 0.465 30.183 29.700 0.030 0.000 0.982 11 E HN 0.739 nan 8.360 nan 0.000 0.424 12 R N 0.696 121.370 120.500 0.290 0.000 3.953 12 R HA -0.226 4.113 4.340 -0.001 0.000 0.448 12 R C -0.052 176.397 176.300 0.248 0.000 1.016 12 R CA 1.411 57.672 56.100 0.268 0.000 1.398 12 R CB -1.446 29.042 30.300 0.312 0.000 2.021 12 R HN 0.645 nan 8.270 nan 0.000 0.538 13 D N -0.128 120.436 120.400 0.274 0.000 2.433 13 D HA 0.169 4.809 4.640 -0.001 0.000 0.255 13 D C 0.910 177.361 176.300 0.251 0.000 1.226 13 D CA -0.195 53.953 54.000 0.246 0.000 1.015 13 D CB 0.438 41.363 40.800 0.209 0.000 1.091 13 D HN 0.046 nan 8.370 nan 0.000 0.527 14 F N -0.208 119.775 119.950 0.055 0.000 2.720 14 F HA 0.389 4.915 4.527 -0.001 0.000 0.301 14 F C -0.234 175.582 175.800 0.028 0.000 1.103 14 F CA -0.385 57.639 58.000 0.039 0.000 1.291 14 F CB 0.473 39.488 39.000 0.024 0.000 1.086 14 F HN 0.064 nan 8.300 nan 0.000 0.592 15 V N 2.204 121.647 119.914 -0.786 0.000 2.888 15 V HA 0.466 4.585 4.120 -0.001 0.000 0.309 15 V C -0.541 175.340 176.094 -0.354 0.000 1.114 15 V CA -1.311 60.553 62.300 -0.726 0.000 0.940 15 V CB 2.302 33.397 31.823 -1.212 0.000 1.021 15 V HN 0.187 nan 8.190 nan 0.000 0.426 16 I N 5.787 126.210 120.570 -0.245 0.000 2.529 16 I HA 0.358 4.527 4.170 -0.001 0.000 0.284 16 I C 0.241 176.265 176.117 -0.156 0.000 1.082 16 I CA 0.175 61.377 61.300 -0.163 0.000 1.406 16 I CB 0.867 38.767 38.000 -0.165 0.000 1.405 16 I HN 0.632 nan 8.210 nan 0.000 0.548 17 Q N 4.622 124.355 119.800 -0.112 0.000 2.458 17 Q HA 0.518 4.858 4.340 -0.001 0.000 0.282 17 Q C -1.156 174.776 176.000 -0.112 0.000 1.106 17 Q CA -1.216 54.514 55.803 -0.123 0.000 0.814 17 Q CB 2.771 31.431 28.738 -0.129 0.000 1.425 17 Q HN 0.416 nan 8.270 nan 0.000 0.437 18 L N 1.450 122.592 121.223 -0.136 0.000 2.313 18 L HA 0.353 4.693 4.340 -0.001 0.000 0.282 18 L C -1.359 175.426 176.870 -0.142 0.000 1.092 18 L CA 0.089 54.855 54.840 -0.123 0.000 0.831 18 L CB 0.839 42.828 42.059 -0.116 0.000 1.159 18 L HN 0.405 nan 8.230 nan 0.000 0.442 19 V N 7.385 127.251 119.914 -0.079 0.000 2.488 19 V HA 0.431 4.550 4.120 -0.001 0.000 0.293 19 V C -2.289 173.807 176.094 0.003 0.000 1.027 19 V CA -1.106 61.177 62.300 -0.027 0.000 0.862 19 V CB 1.622 33.482 31.823 0.062 0.000 1.008 19 V HN 0.742 nan 8.190 nan 0.000 0.428 20 P HA 0.327 nan 4.420 nan 0.000 0.282 20 P C -0.442 176.889 177.300 0.051 0.000 1.262 20 P CA 0.150 63.258 63.100 0.013 0.000 0.773 20 P CB 1.887 33.587 31.700 0.000 0.000 0.879 21 V N 0.647 120.611 119.914 0.084 0.000 3.182 21 V HA 0.673 4.793 4.120 -0.001 0.000 0.311 21 V C -0.628 175.524 176.094 0.098 0.000 1.221 21 V CA -0.962 61.392 62.300 0.090 0.000 1.060 21 V CB 1.731 33.620 31.823 0.110 0.000 1.164 21 V HN 0.364 nan 8.190 nan 0.000 0.466 22 D N -0.654 119.781 120.400 0.059 0.000 2.252 22 D HA 0.514 5.153 4.640 -0.001 0.000 0.245 22 D C 1.236 177.532 176.300 -0.006 0.000 1.009 22 D CA 0.247 54.270 54.000 0.038 0.000 0.870 22 D CB 2.254 43.061 40.800 0.011 0.000 1.251 22 D HN 0.957 nan 8.370 nan 0.000 0.460 23 T N -0.011 114.523 114.554 -0.032 0.000 2.897 23 T HA -0.145 4.204 4.350 -0.001 0.000 0.271 23 T C 1.145 175.776 174.700 -0.115 0.000 1.084 23 T CA 0.899 62.919 62.100 -0.133 0.000 1.123 23 T CB -0.019 68.769 68.868 -0.132 0.000 0.865 23 T HN 0.329 nan 8.240 nan 0.000 0.496 24 E N 1.239 121.399 120.200 -0.067 0.000 2.385 24 E HA 0.109 4.458 4.350 -0.001 0.000 0.194 24 E C 0.126 176.694 176.600 -0.052 0.000 1.013 24 E CA 0.093 56.458 56.400 -0.058 0.000 0.866 24 E CB -0.261 29.417 29.700 -0.038 0.000 0.832 24 E HN 0.612 nan 8.360 nan 0.000 0.500 25 D N 1.940 122.313 120.400 -0.046 0.000 2.443 25 D HA -0.008 4.631 4.640 -0.001 0.000 0.239 25 D C 0.589 176.859 176.300 -0.049 0.000 1.136 25 D CA 0.428 54.408 54.000 -0.034 0.000 0.879 25 D CB 0.769 41.559 40.800 -0.016 0.000 1.195 25 D HN 0.018 nan 8.370 nan 0.000 0.443 26 T N -0.808 113.726 114.554 -0.033 0.000 2.849 26 T HA 0.137 4.487 4.350 -0.001 0.000 0.284 26 T C 1.689 176.374 174.700 -0.025 0.000 1.004 26 T CA -0.888 61.192 62.100 -0.034 0.000 1.021 26 T CB 0.831 69.689 68.868 -0.016 0.000 1.013 26 T HN 0.067 nan 8.240 nan 0.000 0.527 27 M N 0.916 120.502 119.600 -0.023 0.000 2.106 27 M HA -0.118 4.362 4.480 -0.001 0.000 0.259 27 M C 1.646 177.957 176.300 0.020 0.000 1.068 27 M CA 1.569 56.871 55.300 0.003 0.000 1.100 27 M CB -1.678 30.949 32.600 0.045 0.000 1.351 27 M HN 0.702 nan 8.290 nan 0.000 0.404 28 D N 0.216 120.628 120.400 0.020 0.000 2.133 28 D HA -0.185 4.455 4.640 -0.001 0.000 0.195 28 D C 2.156 178.475 176.300 0.031 0.000 0.997 28 D CA 1.285 55.301 54.000 0.027 0.000 0.840 28 D CB -0.229 40.586 40.800 0.025 0.000 0.947 28 D HN 0.514 nan 8.370 nan 0.000 0.452 29 Q N -0.283 119.531 119.800 0.022 0.000 2.172 29 Q HA -0.039 4.300 4.340 -0.001 0.000 0.200 29 Q C 2.303 178.324 176.000 0.036 0.000 0.964 29 Q CA 0.446 56.264 55.803 0.025 0.000 0.855 29 Q CB 0.215 28.960 28.738 0.011 0.000 0.918 29 Q HN 0.158 nan 8.270 nan 0.000 0.444 30 V N 1.024 120.958 119.914 0.033 0.000 2.261 30 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 30 V C 2.270 178.409 176.094 0.075 0.000 1.047 30 V CA 1.929 64.259 62.300 0.050 0.000 1.015 30 V CB -0.925 30.921 31.823 0.039 0.000 0.642 30 V HN 0.407 nan 8.190 nan 0.000 0.446 31 A N -0.462 122.396 122.820 0.063 0.000 2.024 31 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 31 A C 2.143 179.813 177.584 0.143 0.000 1.164 31 A CA 2.006 54.092 52.037 0.081 0.000 0.643 31 A CB -0.476 18.537 19.000 0.021 0.000 0.806 31 A HN 0.544 nan 8.150 nan 0.000 0.451 32 E N 0.503 120.766 120.200 0.106 0.000 2.051 32 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 32 E C 1.909 178.582 176.600 0.121 0.000 0.991 32 E CA 1.687 58.151 56.400 0.108 0.000 0.799 32 E CB -0.219 29.521 29.700 0.068 0.000 0.748 32 E HN 0.637 nan 8.360 nan 0.000 0.449 33 K N -0.718 119.743 120.400 0.102 0.000 2.211 33 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 33 K C 2.314 179.039 176.600 0.208 0.000 1.050 33 K CA 1.127 57.475 56.287 0.102 0.000 0.945 33 K CB -0.146 32.400 32.500 0.077 0.000 0.732 33 K HN 0.229 nan 8.250 nan 0.000 0.451 34 C N 0.526 119.971 119.300 0.241 0.000 2.500 34 C HA 0.039 4.498 4.460 -0.001 0.000 0.279 34 C C 2.910 178.084 174.990 0.306 0.000 1.288 34 C CA 0.591 59.808 59.018 0.332 0.000 1.710 34 C CB -0.773 27.171 27.740 0.340 0.000 2.052 34 C HN 0.530 nan 8.230 nan 0.000 0.488 35 A N -0.077 122.934 122.820 0.317 0.000 1.927 35 A HA -0.315 4.005 4.320 -0.001 0.000 0.220 35 A C 1.986 179.513 177.584 -0.095 0.000 1.185 35 A CA 2.182 54.232 52.037 0.021 0.000 0.639 35 A CB -1.254 17.850 19.000 0.173 0.000 0.820 35 A HN 0.716 nan 8.150 nan 0.000 0.451 36 Y N 0.131 120.352 120.300 -0.131 0.000 2.228 36 Y HA -0.290 4.260 4.550 -0.001 0.000 0.285 36 Y C 2.158 177.846 175.900 -0.354 0.000 1.178 36 Y CA 2.414 60.362 58.100 -0.253 0.000 1.202 36 Y CB -0.171 38.090 38.460 -0.332 0.000 0.974 36 Y HN 0.533 nan 8.280 nan 0.000 0.527 37 H N -1.806 117.286 119.070 0.036 0.000 2.539 37 H HA 0.258 4.814 4.556 -0.001 0.000 0.269 37 H C 1.366 176.601 175.328 -0.155 0.000 0.980 37 H CA 0.843 56.868 56.048 -0.039 0.000 1.152 37 H CB 0.629 30.432 29.762 0.068 0.000 1.407 37 H HN 0.317 nan 8.280 nan 0.000 0.564 38 S N -0.407 115.152 115.700 -0.235 0.000 3.171 38 S HA 0.145 4.614 4.470 -0.001 0.000 0.258 38 S C 0.636 175.004 174.600 -0.386 0.000 1.083 38 S CA -0.323 57.660 58.200 -0.363 0.000 0.801 38 S CB 1.180 63.963 63.200 -0.694 0.000 0.831 38 S HN 0.015 nan 8.310 nan 0.000 0.462 39 I N 4.117 124.414 120.570 -0.455 0.000 2.648 39 I HA 0.151 4.320 4.170 -0.001 0.000 0.284 39 I C 0.275 176.277 176.117 -0.192 0.000 1.153 39 I CA 0.507 61.655 61.300 -0.254 0.000 1.426 39 I CB -0.471 37.443 38.000 -0.144 0.000 1.381 39 I HN 0.365 nan 8.210 nan 0.000 0.571 40 N N 4.402 123.016 118.700 -0.142 0.000 2.782 40 N HA -0.210 4.529 4.740 -0.001 0.000 0.251 40 N C 0.808 176.229 175.510 -0.148 0.000 1.101 40 N CA 0.985 53.958 53.050 -0.128 0.000 0.764 40 N CB -0.671 37.751 38.487 -0.109 0.000 1.122 40 N HN 0.695 nan 8.380 nan 0.000 0.561 41 R N -0.624 119.782 120.500 -0.157 0.000 2.622 41 R HA 0.293 4.632 4.340 -0.001 0.000 0.180 41 R C 1.336 177.576 176.300 -0.100 0.000 0.813 41 R CA 0.115 56.141 56.100 -0.123 0.000 1.049 41 R CB 0.641 30.869 30.300 -0.120 0.000 1.438 41 R HN 0.003 nan 8.270 nan 0.000 0.636 42 R N -0.228 120.208 120.500 -0.107 0.000 2.591 42 R HA 0.279 4.618 4.340 -0.001 0.000 0.288 42 R C -0.878 175.363 176.300 -0.099 0.000 0.947 42 R CA 0.074 56.131 56.100 -0.071 0.000 1.085 42 R CB 2.141 32.474 30.300 0.054 0.000 1.618 42 R HN -0.139 nan 8.270 nan 0.000 0.524 43 V N 1.339 121.174 119.914 -0.132 0.000 2.638 43 V HA 0.298 4.417 4.120 -0.001 0.000 0.306 43 V C -0.647 175.389 176.094 -0.096 0.000 1.052 43 V CA -1.007 61.255 62.300 -0.064 0.000 0.885 43 V CB 1.748 33.617 31.823 0.077 0.000 0.999 43 V HN 0.188 nan 8.190 nan 0.000 0.424 44 H N 4.221 123.310 119.070 0.032 0.000 2.732 44 H HA 0.305 4.860 4.556 -0.001 0.000 0.351 44 H C -2.246 173.089 175.328 0.012 0.000 1.090 44 H CA -0.869 55.181 56.048 0.002 0.000 1.431 44 H CB 0.626 30.373 29.762 -0.024 0.000 1.447 44 H HN 0.457 nan 8.280 nan 0.000 0.582 45 P HA 0.037 nan 4.420 nan 0.000 0.270 45 P C -0.790 176.527 177.300 0.028 0.000 1.223 45 P CA -0.062 63.110 63.100 0.121 0.000 0.785 45 P CB 0.594 32.351 31.700 0.095 0.000 0.923 46 Q N 2.052 121.859 119.800 0.012 0.000 3.090 46 Q HA 0.185 4.525 4.340 -0.001 0.000 0.241 46 Q C -1.987 174.028 176.000 0.026 0.000 0.958 46 Q CA -1.438 54.303 55.803 -0.104 0.000 0.715 46 Q CB 1.147 29.611 28.738 -0.457 0.000 1.298 46 Q HN 0.323 nan 8.270 nan 0.000 0.468 47 P HA -0.275 nan 4.420 nan 0.000 0.213 47 P C 0.413 177.743 177.300 0.050 0.000 1.176 47 P CA 1.350 64.481 63.100 0.051 0.000 0.919 47 P CB 0.148 31.866 31.700 0.030 0.000 0.791 48 E N -0.258 119.957 120.200 0.026 0.000 2.385 48 E HA -0.016 4.333 4.350 -0.001 0.000 0.201 48 E C 0.161 176.787 176.600 0.044 0.000 1.250 48 E CA 0.615 57.031 56.400 0.027 0.000 1.104 48 E CB -0.491 29.215 29.700 0.009 0.000 1.174 48 E HN 0.205 nan 8.360 nan 0.000 0.461 49 K N 0.683 121.132 120.400 0.081 0.000 2.480 49 K HA 0.510 4.829 4.320 -0.001 0.000 0.258 49 K C -0.663 176.042 176.600 0.175 0.000 0.990 49 K CA -1.035 55.334 56.287 0.136 0.000 0.857 49 K CB 2.104 34.713 32.500 0.182 0.000 1.384 49 K HN -0.012 nan 8.250 nan 0.000 0.446 50 I N 2.333 123.007 120.570 0.173 0.000 2.498 50 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 50 I C -0.236 175.939 176.117 0.096 0.000 1.032 50 I CA -0.817 60.558 61.300 0.126 0.000 1.073 50 I CB 1.653 39.699 38.000 0.076 0.000 1.251 50 I HN 0.391 nan 8.210 nan 0.000 0.426 51 L N 6.388 127.638 121.223 0.046 0.000 2.315 51 L HA 0.321 4.661 4.340 -0.001 0.000 0.283 51 L C 0.278 177.106 176.870 -0.069 0.000 1.089 51 L CA -0.420 54.369 54.840 -0.086 0.000 0.833 51 L CB 0.168 42.176 42.059 -0.086 0.000 1.170 51 L HN 0.404 nan 8.230 nan 0.000 0.442 52 R N 2.693 123.131 120.500 -0.104 0.000 2.732 52 R HA 0.630 4.969 4.340 -0.001 0.000 0.278 52 R C -0.910 175.348 176.300 -0.071 0.000 0.976 52 R CA -0.891 55.177 56.100 -0.053 0.000 0.963 52 R CB 2.316 32.596 30.300 -0.034 0.000 1.150 52 R HN 0.233 nan 8.270 nan 0.000 0.478 53 V N 3.334 123.256 119.914 0.013 0.000 2.384 53 V HA 0.482 4.602 4.120 -0.001 0.000 0.287 53 V C 0.074 176.214 176.094 0.077 0.000 1.020 53 V CA -0.809 61.531 62.300 0.067 0.000 0.850 53 V CB 1.349 33.275 31.823 0.171 0.000 0.987 53 V HN 0.699 nan 8.190 nan 0.000 0.436 54 R N 3.553 124.041 120.500 -0.019 0.000 2.740 54 R HA 0.668 5.007 4.340 -0.001 0.000 0.282 54 R C -0.315 175.935 176.300 -0.083 0.000 0.969 54 R CA -0.947 55.047 56.100 -0.177 0.000 0.918 54 R CB 1.836 32.029 30.300 -0.177 0.000 1.175 54 R HN 0.561 nan 8.270 nan 0.000 0.464 55 R N 2.456 122.831 120.500 -0.208 0.000 2.370 55 R HA -0.037 4.302 4.340 -0.001 0.000 0.309 55 R C 0.667 176.974 176.300 0.012 0.000 1.059 55 R CA 0.007 56.118 56.100 0.018 0.000 0.981 55 R CB 0.282 30.586 30.300 0.007 0.000 0.972 55 R HN 0.866 nan 8.270 nan 0.000 0.437 56 H N 3.490 122.559 119.070 -0.002 0.000 2.353 56 H HA -0.229 4.326 4.556 -0.001 0.000 0.298 56 H C 1.310 176.629 175.328 -0.016 0.000 1.103 56 H CA 2.553 58.592 56.048 -0.014 0.000 1.293 56 H CB 0.446 30.207 29.762 -0.002 0.000 1.372 56 H HN 0.803 nan 8.280 nan 0.000 0.501 57 E N 0.325 120.517 120.200 -0.014 0.000 2.023 57 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 57 E C 1.699 178.230 176.600 -0.114 0.000 1.003 57 E CA 2.095 58.458 56.400 -0.062 0.000 0.809 57 E CB 0.019 29.733 29.700 0.024 0.000 0.755 57 E HN 0.692 nan 8.360 nan 0.000 0.449 58 D N -2.320 118.028 120.400 -0.086 0.000 2.392 58 D HA 0.128 4.767 4.640 -0.001 0.000 0.206 58 D C 1.296 177.524 176.300 -0.120 0.000 1.046 58 D CA 0.779 54.724 54.000 -0.092 0.000 0.865 58 D CB 0.564 41.327 40.800 -0.062 0.000 0.969 58 D HN 0.408 nan 8.370 nan 0.000 0.509 59 G N -0.210 108.502 108.800 -0.146 0.000 2.176 59 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.232 59 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.232 59 G C 0.408 175.186 174.900 -0.203 0.000 0.986 59 G CA 0.155 45.160 45.100 -0.158 0.000 0.643 59 G HN 0.416 nan 8.290 nan 0.000 0.522 60 T N 1.322 115.726 114.554 -0.251 0.000 2.905 60 T HA 0.301 4.650 4.350 -0.001 0.000 0.299 60 T C 0.223 174.580 174.700 -0.571 0.000 1.024 60 T CA 0.763 62.643 62.100 -0.366 0.000 1.151 60 T CB 1.126 69.748 68.868 -0.411 0.000 0.987 60 T HN 0.839 nan 8.240 nan 0.000 0.535 61 L N 5.897 126.863 121.223 -0.428 0.000 2.265 61 L HA 0.567 4.907 4.340 -0.001 0.000 0.289 61 L C -1.114 175.562 176.870 -0.322 0.000 1.033 61 L CA -0.620 54.007 54.840 -0.355 0.000 0.814 61 L CB -0.063 41.897 42.059 -0.165 0.000 1.203 61 L HN 0.386 nan 8.230 nan 0.000 0.423 62 F N 5.602 125.541 119.950 -0.019 0.000 2.375 62 F HA 0.570 5.096 4.527 -0.001 0.000 0.333 62 F C -1.732 174.057 175.800 -0.018 0.000 1.104 62 F CA -2.335 55.654 58.000 -0.018 0.000 1.149 62 F CB -0.030 38.959 39.000 -0.018 0.000 1.190 62 F HN 0.449 nan 8.300 nan 0.000 0.533 63 P HA 0.195 nan 4.420 nan 0.000 0.271 63 P C 0.466 177.815 177.300 0.082 0.000 1.216 63 P CA -0.191 62.966 63.100 0.095 0.000 0.776 63 P CB 0.673 32.415 31.700 0.070 0.000 0.881 64 R N 2.168 122.701 120.500 0.054 0.000 2.133 64 R HA -0.148 4.191 4.340 -0.001 0.000 0.247 64 R C 2.146 178.462 176.300 0.027 0.000 1.151 64 R CA 1.961 58.086 56.100 0.040 0.000 0.971 64 R CB -1.093 29.225 30.300 0.031 0.000 0.866 64 R HN 0.622 nan 8.270 nan 0.000 0.447 65 G N 0.839 109.652 108.800 0.022 0.000 2.623 65 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.214 65 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.214 65 G C 0.683 175.579 174.900 -0.007 0.000 1.138 65 G CA -0.323 44.782 45.100 0.007 0.000 0.794 65 G HN 0.204 nan 8.290 nan 0.000 0.535 66 M N 1.707 121.304 119.600 -0.005 0.000 2.252 66 M HA 0.388 4.867 4.480 -0.001 0.000 0.333 66 M C 0.174 176.423 176.300 -0.084 0.000 1.111 66 M CA 0.044 55.320 55.300 -0.040 0.000 1.140 66 M CB 0.536 33.117 32.600 -0.031 0.000 1.538 66 M HN 0.169 nan 8.290 nan 0.000 0.448 67 I N 2.184 122.689 120.570 -0.108 0.000 2.707 67 I HA 0.356 4.525 4.170 -0.001 0.000 0.309 67 I C 0.754 176.750 176.117 -0.201 0.000 1.001 67 I CA -1.325 59.897 61.300 -0.129 0.000 1.129 67 I CB 1.444 39.386 38.000 -0.097 0.000 1.308 67 I HN 0.663 nan 8.210 nan 0.000 0.466 68 V N 3.127 122.912 119.914 -0.215 0.000 2.313 68 V HA -0.299 3.821 4.120 -0.001 0.000 0.253 68 V C 2.472 178.353 176.094 -0.354 0.000 1.070 68 V CA 2.796 64.912 62.300 -0.306 0.000 1.057 68 V CB -1.162 30.493 31.823 -0.281 0.000 0.653 68 V HN 0.994 nan 8.190 nan 0.000 0.450 69 S N -0.027 115.512 115.700 -0.268 0.000 2.370 69 S HA -0.206 4.264 4.470 -0.001 0.000 0.226 69 S C 1.519 175.999 174.600 -0.200 0.000 1.033 69 S CA 1.652 59.712 58.200 -0.233 0.000 1.011 69 S CB -0.395 62.712 63.200 -0.154 0.000 0.852 69 S HN 0.691 nan 8.310 nan 0.000 0.457 70 D N 1.253 121.544 120.400 -0.182 0.000 2.349 70 D HA 0.239 4.878 4.640 -0.001 0.000 0.224 70 D C 1.445 177.643 176.300 -0.170 0.000 1.029 70 D CA 0.422 54.336 54.000 -0.144 0.000 0.879 70 D CB -0.064 40.674 40.800 -0.104 0.000 0.906 70 D HN 0.428 nan 8.370 nan 0.000 0.528 71 A N 0.362 123.012 122.820 -0.283 0.000 2.218 71 A HA 0.387 4.707 4.320 -0.001 0.000 0.209 71 A C 1.661 179.138 177.584 -0.179 0.000 1.168 71 A CA 0.628 52.431 52.037 -0.390 0.000 0.804 71 A CB -0.241 18.244 19.000 -0.859 0.000 0.834 71 A HN 0.180 nan 8.150 nan 0.000 0.482 72 G N -0.050 108.666 108.800 -0.139 0.000 2.350 72 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.298 72 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.298 72 G C -0.120 174.776 174.900 -0.007 0.000 1.037 72 G CA 0.481 45.548 45.100 -0.054 0.000 1.074 72 G HN 0.470 nan 8.290 nan 0.000 0.511 73 L N -0.570 120.622 121.223 -0.052 0.000 2.357 73 L HA 0.556 4.895 4.340 -0.001 0.000 0.273 73 L C 1.262 178.282 176.870 0.249 0.000 1.080 73 L CA -0.996 53.905 54.840 0.101 0.000 0.803 73 L CB 1.072 43.204 42.059 0.123 0.000 1.174 73 L HN 0.206 nan 8.230 nan 0.000 0.443 74 R N 2.102 122.750 120.500 0.247 0.000 2.410 74 R HA 0.306 4.646 4.340 -0.001 0.000 0.288 74 R C -2.334 174.102 176.300 0.226 0.000 1.051 74 R CA -1.702 54.525 56.100 0.212 0.000 1.021 74 R CB 0.513 30.878 30.300 0.108 0.000 1.032 74 R HN 0.296 nan 8.270 nan 0.000 0.481 75 P HA -0.084 nan 4.420 nan 0.000 0.265 75 P C -0.038 177.096 177.300 -0.277 0.000 1.187 75 P CA 0.740 63.610 63.100 -0.383 0.000 0.766 75 P CB 0.602 32.157 31.700 -0.242 0.000 0.820 76 T N -0.892 113.421 114.554 -0.401 0.000 6.412 76 T HA -0.229 4.121 4.350 -0.001 0.000 0.279 76 T C 0.398 175.046 174.700 -0.086 0.000 2.177 76 T CA 1.350 63.328 62.100 -0.203 0.000 3.599 76 T CB -1.617 67.162 68.868 -0.148 0.000 1.259 76 T HN 0.671 nan 8.240 nan 0.000 1.146 77 E N 1.942 122.128 120.200 -0.022 0.000 2.502 77 E HA 0.181 4.530 4.350 -0.001 0.000 0.261 77 E C 0.007 176.641 176.600 0.058 0.000 0.974 77 E CA 0.809 57.247 56.400 0.063 0.000 0.936 77 E CB 0.525 30.317 29.700 0.154 0.000 0.926 77 E HN 0.272 nan 8.360 nan 0.000 0.459 78 T N 5.482 120.070 114.554 0.056 0.000 2.780 78 T HA 0.383 4.732 4.350 -0.001 0.000 0.294 78 T C -0.315 174.446 174.700 0.100 0.000 0.949 78 T CA -0.356 61.760 62.100 0.026 0.000 1.074 78 T CB 0.124 68.955 68.868 -0.062 0.000 0.910 78 T HN 0.323 nan 8.240 nan 0.000 0.501 79 L N 3.047 124.316 121.223 0.077 0.000 2.362 79 L HA 0.532 4.872 4.340 -0.001 0.000 0.271 79 L C -0.226 176.676 176.870 0.053 0.000 1.002 79 L CA -1.218 53.689 54.840 0.111 0.000 0.818 79 L CB 1.720 43.856 42.059 0.130 0.000 1.298 79 L HN 0.443 nan 8.230 nan 0.000 0.420 80 D N 2.689 123.122 120.400 0.055 0.000 2.225 80 D HA 0.410 5.050 4.640 -0.001 0.000 0.248 80 D C -0.555 175.671 176.300 -0.123 0.000 1.096 80 D CA -0.071 53.921 54.000 -0.012 0.000 0.863 80 D CB 2.530 43.343 40.800 0.022 0.000 1.156 80 D HN 0.131 nan 8.370 nan 0.000 0.450 81 I N 3.769 124.168 120.570 -0.286 0.000 2.371 81 I HA 0.219 4.388 4.170 -0.001 0.000 0.282 81 I C 0.265 175.941 176.117 -0.735 0.000 1.031 81 I CA -0.472 60.517 61.300 -0.519 0.000 1.180 81 I CB 0.490 38.047 38.000 -0.739 0.000 1.336 81 I HN 0.215 nan 8.210 nan 0.000 0.467 82 I N 0.895 121.180 120.570 -0.474 0.000 2.707 82 I HA 0.597 4.767 4.170 -0.001 0.000 0.309 82 I C -0.910 174.970 176.117 -0.394 0.000 1.001 82 I CA -0.766 60.295 61.300 -0.398 0.000 1.129 82 I CB 1.570 39.479 38.000 -0.152 0.000 1.308 82 I HN 0.057 nan 8.210 nan 0.000 0.466 83 F N 3.944 123.854 119.950 -0.067 0.000 2.424 83 F HA 0.584 5.110 4.527 -0.000 0.000 0.356 83 F C 0.396 176.192 175.800 -0.006 0.000 1.110 83 F CA -0.066 57.926 58.000 -0.012 0.000 1.161 83 F CB 1.149 40.168 39.000 0.032 0.000 1.115 83 F HN 0.368 nan 8.300 nan 0.000 0.507 84 M N 1.746 121.446 119.600 0.166 0.000 2.846 84 M HA 0.378 4.857 4.480 -0.001 0.000 0.282 84 M C -0.907 175.450 176.300 0.094 0.000 1.266 84 M CA -0.965 54.395 55.300 0.099 0.000 0.766 84 M CB 2.130 34.757 32.600 0.045 0.000 1.739 84 M HN 0.371 nan 8.290 nan 0.000 0.442 85 D N 0.000 120.437 120.400 0.061 0.000 6.856 85 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 85 D CA 0.000 54.031 54.000 0.051 0.000 0.868 85 D CB 0.000 40.822 40.800 0.037 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683