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 1s7w_1_H DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.160 176.117 0.072 0.000 1.063 1 I CA 0.000 61.312 61.300 0.020 0.000 1.566 1 I CB 0.000 38.000 38.000 0.000 0.000 1.214 2 Q N 4.792 124.664 119.800 0.121 0.000 2.230 2 Q HA 0.568 4.908 4.340 -0.000 0.000 0.248 2 Q C -1.479 174.641 176.000 0.199 0.000 0.915 2 Q CA -0.837 55.095 55.803 0.215 0.000 0.900 2 Q CB 2.150 31.015 28.738 0.212 0.000 1.229 2 Q HN 0.397 nan 8.270 nan 0.000 0.439 3 K N 1.185 121.753 120.400 0.281 0.000 2.324 3 K HA 0.338 4.658 4.320 -0.000 0.000 0.253 3 K C -0.796 175.930 176.600 0.211 0.000 0.932 3 K CA -0.621 55.792 56.287 0.210 0.000 0.799 3 K CB 2.215 34.835 32.500 0.199 0.000 1.154 3 K HN 0.718 nan 8.250 nan 0.000 0.425 4 T N 2.090 116.726 114.554 0.137 0.000 2.806 4 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 4 T C -2.426 172.298 174.700 0.039 0.000 0.966 4 T CA -2.167 59.986 62.100 0.088 0.000 1.060 4 T CB 0.626 69.547 68.868 0.089 0.000 0.927 4 T HN 0.215 nan 8.240 nan 0.000 0.485 5 P HA 0.122 nan 4.420 nan 0.000 0.264 5 P C -0.590 176.719 177.300 0.015 0.000 1.193 5 P CA -0.143 62.952 63.100 -0.007 0.000 0.763 5 P CB 0.418 31.998 31.700 -0.200 0.000 0.810 6 Q N 2.586 122.410 119.800 0.040 0.000 2.259 6 Q HA 0.504 4.844 4.340 -0.000 0.000 0.249 6 Q C 0.097 176.104 176.000 0.012 0.000 0.914 6 Q CA -0.222 55.596 55.803 0.023 0.000 0.904 6 Q CB 1.149 29.898 28.738 0.018 0.000 1.213 6 Q HN 0.455 nan 8.270 nan 0.000 0.428 7 I N 1.475 122.065 120.570 0.033 0.000 2.533 7 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 7 I C -0.295 175.895 176.117 0.121 0.000 1.056 7 I CA -0.565 60.770 61.300 0.058 0.000 1.057 7 I CB 2.034 40.053 38.000 0.031 0.000 1.240 7 I HN 0.269 nan 8.210 nan 0.000 0.423 8 Q N 4.645 124.575 119.800 0.216 0.000 2.356 8 Q HA 0.720 5.060 4.340 -0.000 0.000 0.270 8 Q C -1.510 174.745 176.000 0.423 0.000 1.058 8 Q CA -0.906 55.083 55.803 0.311 0.000 0.802 8 Q CB 3.697 32.631 28.738 0.327 0.000 1.303 8 Q HN 0.402 nan 8.270 nan 0.000 0.444 9 V N 3.248 123.411 119.914 0.415 0.000 2.531 9 V HA 0.626 4.746 4.120 -0.000 0.000 0.301 9 V C -1.328 175.066 176.094 0.500 0.000 1.034 9 V CA -0.753 61.730 62.300 0.305 0.000 0.865 9 V CB 0.903 32.848 31.823 0.203 0.000 0.995 9 V HN 0.764 nan 8.190 nan 0.000 0.424 10 Y N 1.554 121.919 120.300 0.109 0.000 2.620 10 Y HA 0.703 5.253 4.550 0.000 0.000 0.331 10 Y C -0.307 175.563 175.900 -0.049 0.000 1.173 10 Y CA -1.231 56.984 58.100 0.192 0.000 1.076 10 Y CB 0.790 39.352 38.460 0.170 0.000 1.336 10 Y HN 0.589 nan 8.280 nan 0.000 0.459 11 S N 1.990 117.778 115.700 0.147 0.000 2.601 11 S HA 0.347 4.817 4.470 -0.000 0.000 0.271 11 S C 0.985 175.631 174.600 0.076 0.000 1.305 11 S CA -0.302 57.908 58.200 0.016 0.000 1.022 11 S CB 1.900 65.261 63.200 0.269 0.000 0.940 11 S HN 1.060 nan 8.310 nan 0.000 0.525 12 R N 1.105 121.565 120.500 -0.067 0.000 2.073 12 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 12 R C 0.196 176.347 176.300 -0.248 0.000 1.134 12 R CA 1.234 57.214 56.100 -0.200 0.000 0.952 12 R CB -0.174 29.892 30.300 -0.389 0.000 0.850 12 R HN 0.805 nan 8.270 nan 0.000 0.433 13 H N -0.472 118.649 119.070 0.085 0.000 2.616 13 H HA 0.333 4.889 4.556 -0.000 0.000 0.353 13 H C -2.338 173.054 175.328 0.107 0.000 1.170 13 H CA -2.764 53.327 56.048 0.072 0.000 1.212 13 H CB 1.293 31.077 29.762 0.037 0.000 1.653 13 H HN 0.035 nan 8.280 nan 0.000 0.537 14 P HA -0.001 nan 4.420 nan 0.000 0.261 14 P C -2.336 175.068 177.300 0.174 0.000 1.183 14 P CA -0.687 62.518 63.100 0.174 0.000 0.761 14 P CB -0.237 31.535 31.700 0.120 0.000 0.785 15 P HA 0.142 nan 4.420 nan 0.000 0.276 15 P C -0.588 176.792 177.300 0.133 0.000 1.253 15 P CA 0.240 63.479 63.100 0.231 0.000 0.766 15 P CB 0.839 32.820 31.700 0.468 0.000 0.845 16 E N 3.411 123.648 120.200 0.062 0.000 2.216 16 E HA 0.176 4.526 4.350 -0.000 0.000 0.260 16 E C -0.560 176.042 176.600 0.003 0.000 0.880 16 E CA -0.812 55.608 56.400 0.032 0.000 0.765 16 E CB 0.743 30.449 29.700 0.011 0.000 1.174 16 E HN 0.271 nan 8.360 nan 0.000 0.417 17 N N 2.414 121.130 118.700 0.027 0.000 2.294 17 N HA 0.007 4.747 4.740 -0.000 0.000 0.263 17 N C 0.870 176.375 175.510 -0.009 0.000 1.281 17 N CA 1.731 54.792 53.050 0.018 0.000 0.846 17 N CB 0.952 39.463 38.487 0.040 0.000 1.061 17 N HN 0.914 nan 8.380 nan 0.000 0.478 18 G N 1.219 110.002 108.800 -0.028 0.000 2.175 18 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 18 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 18 G C 0.204 175.071 174.900 -0.054 0.000 0.982 18 G CA 0.517 45.599 45.100 -0.031 0.000 0.641 18 G HN 0.669 nan 8.290 nan 0.000 0.527 19 K N 1.467 121.818 120.400 -0.081 0.000 2.339 19 K HA 0.616 4.936 4.320 -0.000 0.000 0.264 19 K C -2.461 174.054 176.600 -0.143 0.000 0.986 19 K CA -2.266 53.967 56.287 -0.089 0.000 0.866 19 K CB 1.648 34.106 32.500 -0.070 0.000 1.103 19 K HN -0.028 nan 8.250 nan 0.000 0.441 20 P HA -0.038 nan 4.420 nan 0.000 0.264 20 P C -1.002 176.224 177.300 -0.123 0.000 1.179 20 P CA 0.116 63.142 63.100 -0.124 0.000 0.763 20 P CB 0.514 32.177 31.700 -0.062 0.000 0.806 21 N N 1.820 120.439 118.700 -0.135 0.000 3.316 21 N HA 0.526 5.266 4.740 -0.000 0.000 0.300 21 N C -1.505 174.109 175.510 0.173 0.000 1.567 21 N CA -0.584 52.469 53.050 0.006 0.000 0.821 21 N CB 1.231 39.623 38.487 -0.158 0.000 1.748 21 N HN 0.121 nan 8.380 nan 0.000 0.603 22 I N 1.495 122.210 120.570 0.241 0.000 2.498 22 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 22 I C -0.866 175.219 176.117 -0.053 0.000 1.032 22 I CA -0.787 60.601 61.300 0.147 0.000 1.073 22 I CB 2.301 40.332 38.000 0.051 0.000 1.251 22 I HN 0.306 nan 8.210 nan 0.000 0.426 23 L N 7.155 128.138 121.223 -0.401 0.000 2.275 23 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 23 L C -0.557 175.983 176.870 -0.551 0.000 1.046 23 L CA 0.004 54.310 54.840 -0.890 0.000 0.805 23 L CB 0.715 41.859 42.059 -1.526 0.000 1.193 23 L HN 0.484 nan 8.230 nan 0.000 0.426 24 N N 3.119 121.426 118.700 -0.655 0.000 2.405 24 N HA 0.378 5.118 4.740 -0.000 0.000 0.299 24 N C -1.361 173.860 175.510 -0.482 0.000 1.075 24 N CA -0.322 52.377 53.050 -0.585 0.000 0.884 24 N CB 1.906 39.806 38.487 -0.979 0.000 1.194 24 N HN 0.578 nan 8.380 nan 0.000 0.491 25 c N 3.814 122.296 118.600 -0.197 0.000 2.316 25 c HA 0.447 5.017 4.570 -0.000 0.000 0.324 25 c C -1.052 173.128 174.090 0.151 0.000 1.226 25 c CA -0.700 55.611 56.329 -0.030 0.000 1.450 25 c CB -1.267 41.218 42.510 -0.040 0.000 2.123 25 c HN 0.645 nan 8.230 nan 0.000 0.454 26 Y N 5.809 126.182 120.300 0.122 0.000 2.342 26 Y HA 0.669 5.219 4.550 -0.000 0.000 0.338 26 Y C -0.715 175.298 175.900 0.188 0.000 0.965 26 Y CA -0.754 57.468 58.100 0.203 0.000 1.159 26 Y CB 1.308 39.972 38.460 0.340 0.000 1.157 26 Y HN 0.518 nan 8.280 nan 0.000 0.486 27 V N 6.568 126.463 119.914 -0.031 0.000 2.407 27 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 27 V C -0.147 175.991 176.094 0.072 0.000 1.018 27 V CA -0.418 61.877 62.300 -0.008 0.000 0.842 27 V CB 1.312 33.145 31.823 0.016 0.000 0.996 27 V HN 0.872 nan 8.190 nan 0.000 0.426 28 T N 1.018 115.571 114.554 -0.002 0.000 2.888 28 T HA 0.651 5.001 4.350 -0.000 0.000 0.288 28 T C -0.068 174.714 174.700 0.136 0.000 1.063 28 T CA -0.596 61.508 62.100 0.007 0.000 1.010 28 T CB 1.822 70.532 68.868 -0.265 0.000 1.214 28 T HN 0.396 nan 8.240 nan 0.000 0.533 29 Q N -0.645 119.174 119.800 0.032 0.000 2.502 29 Q HA -0.118 4.222 4.340 -0.000 0.000 0.273 29 Q C -0.632 175.447 176.000 0.131 0.000 1.127 29 Q CA 0.974 56.811 55.803 0.056 0.000 0.952 29 Q CB -2.401 26.370 28.738 0.055 0.000 1.333 29 Q HN 0.717 nan 8.270 nan 0.000 0.494 30 F N -2.076 117.923 119.950 0.081 0.000 2.523 30 F HA 0.856 5.383 4.527 0.000 0.000 0.329 30 F C -0.071 175.891 175.800 0.270 0.000 1.061 30 F CA -1.150 56.851 58.000 0.001 0.000 0.967 30 F CB 1.525 40.308 39.000 -0.361 0.000 1.218 30 F HN 0.080 nan 8.300 nan 0.000 0.480 31 H N 0.923 120.245 119.070 0.421 0.000 3.151 31 H HA 0.383 4.939 4.556 -0.000 0.000 0.333 31 H C -3.118 172.478 175.328 0.446 0.000 1.093 31 H CA -1.527 54.767 56.048 0.410 0.000 1.342 31 H CB 2.623 32.554 29.762 0.282 0.000 1.983 31 H HN 0.513 nan 8.280 nan 0.000 0.503 32 P HA 0.144 nan 4.420 nan 0.000 0.277 32 P C -2.256 174.937 177.300 -0.178 0.000 1.271 32 P CA -1.374 61.425 63.100 -0.501 0.000 0.795 32 P CB 0.697 32.213 31.700 -0.307 0.000 1.101 33 P HA -0.136 nan 4.420 nan 0.000 0.226 33 P C 0.693 177.976 177.300 -0.029 0.000 1.153 33 P CA 1.205 63.935 63.100 -0.617 0.000 0.777 33 P CB -0.308 30.563 31.700 -1.381 0.000 0.794 34 H N 0.732 119.735 119.070 -0.112 0.000 2.929 34 H HA 0.313 4.869 4.556 -0.000 0.000 0.317 34 H C -0.392 174.928 175.328 -0.014 0.000 1.031 34 H CA 0.434 56.440 56.048 -0.071 0.000 1.466 34 H CB 0.129 29.823 29.762 -0.114 0.000 1.482 34 H HN 0.036 nan 8.280 nan 0.000 0.561 35 I N 4.095 124.339 120.570 -0.544 0.000 2.908 35 I HA 0.168 4.338 4.170 -0.000 0.000 0.300 35 I C -1.363 174.497 176.117 -0.427 0.000 1.385 35 I CA -0.578 60.485 61.300 -0.395 0.000 1.004 35 I CB 2.400 40.127 38.000 -0.456 0.000 1.309 35 I HN 0.623 nan 8.210 nan 0.000 0.449 36 E N 6.659 126.691 120.200 -0.279 0.000 2.199 36 E HA 0.596 4.946 4.350 -0.000 0.000 0.265 36 E C -1.331 175.176 176.600 -0.156 0.000 0.882 36 E CA -0.566 55.716 56.400 -0.196 0.000 0.759 36 E CB 2.615 32.237 29.700 -0.130 0.000 1.148 36 E HN 0.348 nan 8.360 nan 0.000 0.412 37 I N 2.589 123.081 120.570 -0.131 0.000 2.436 37 I HA 0.257 4.426 4.170 -0.000 0.000 0.289 37 I C -0.405 175.662 176.117 -0.083 0.000 1.010 37 I CA -0.670 60.566 61.300 -0.108 0.000 1.098 37 I CB 1.726 39.666 38.000 -0.100 0.000 1.266 37 I HN 0.367 nan 8.210 nan 0.000 0.434 38 Q N 6.055 125.810 119.800 -0.076 0.000 2.377 38 Q HA 0.672 5.012 4.340 -0.000 0.000 0.271 38 Q C -1.104 174.856 176.000 -0.067 0.000 1.077 38 Q CA -0.846 54.918 55.803 -0.065 0.000 0.820 38 Q CB 3.370 32.074 28.738 -0.056 0.000 1.347 38 Q HN 0.529 nan 8.270 nan 0.000 0.444 39 M N 2.618 122.181 119.600 -0.060 0.000 2.436 39 M HA 0.557 5.037 4.480 -0.000 0.000 0.331 39 M C -1.155 175.129 176.300 -0.027 0.000 1.135 39 M CA -0.702 54.566 55.300 -0.053 0.000 0.987 39 M CB 1.283 33.841 32.600 -0.070 0.000 1.687 39 M HN 0.404 nan 8.290 nan 0.000 0.445 40 L N 2.219 123.435 121.223 -0.011 0.000 2.401 40 L HA 0.586 4.925 4.340 -0.000 0.000 0.266 40 L C -0.593 176.260 176.870 -0.028 0.000 0.991 40 L CA -0.599 54.231 54.840 -0.017 0.000 0.818 40 L CB 2.280 44.319 42.059 -0.034 0.000 1.321 40 L HN 0.609 nan 8.230 nan 0.000 0.413 41 K N 2.761 123.101 120.400 -0.100 0.000 2.394 41 K HA 0.379 4.699 4.320 -0.000 0.000 0.260 41 K C -0.520 175.970 176.600 -0.183 0.000 0.967 41 K CA -0.434 55.665 56.287 -0.314 0.000 0.855 41 K CB 0.712 33.022 32.500 -0.316 0.000 1.101 41 K HN 0.658 nan 8.250 nan 0.000 0.433 42 N N 3.447 122.050 118.700 -0.162 0.000 2.725 42 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 42 N C 0.563 176.064 175.510 -0.015 0.000 1.031 42 N CA 1.456 54.469 53.050 -0.060 0.000 0.720 42 N CB -1.341 37.105 38.487 -0.069 0.000 0.930 42 N HN 1.130 nan 8.380 nan 0.000 0.543 43 G N -1.067 107.741 108.800 0.012 0.000 2.212 43 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.266 43 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.266 43 G C 0.081 174.979 174.900 -0.003 0.000 0.978 43 G CA 1.135 46.247 45.100 0.021 0.000 0.632 43 G HN 0.700 nan 8.290 nan 0.000 0.537 44 K N 0.776 121.164 120.400 -0.019 0.000 2.138 44 K HA 0.507 4.827 4.320 -0.000 0.000 0.263 44 K C 0.523 177.111 176.600 -0.020 0.000 0.965 44 K CA -0.897 55.379 56.287 -0.018 0.000 0.868 44 K CB 0.684 33.173 32.500 -0.019 0.000 1.083 44 K HN 0.055 nan 8.250 nan 0.000 0.443 45 K N 4.699 125.088 120.400 -0.017 0.000 2.472 45 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 45 K C -0.454 176.137 176.600 -0.014 0.000 1.028 45 K CA 0.139 56.414 56.287 -0.019 0.000 1.045 45 K CB 0.219 32.707 32.500 -0.020 0.000 0.902 45 K HN 0.552 nan 8.250 nan 0.000 0.478 46 I N 8.317 128.880 120.570 -0.011 0.000 2.396 46 I HA 0.054 4.224 4.170 -0.000 0.000 0.289 46 I C -1.413 174.695 176.117 -0.014 0.000 1.056 46 I CA -1.948 59.352 61.300 0.000 0.000 1.365 46 I CB 1.182 39.192 38.000 0.016 0.000 1.407 46 I HN 0.571 nan 8.210 nan 0.000 0.509 47 P HA -0.100 nan 4.420 nan 0.000 0.216 47 P C 0.352 177.635 177.300 -0.029 0.000 1.153 47 P CA 1.107 64.196 63.100 -0.018 0.000 0.844 47 P CB 0.207 31.901 31.700 -0.010 0.000 0.787 48 K N 0.046 120.426 120.400 -0.033 0.000 2.598 48 K HA 0.264 4.584 4.320 -0.000 0.000 0.226 48 K C -1.154 175.391 176.600 -0.091 0.000 1.156 48 K CA -0.324 55.932 56.287 -0.051 0.000 1.122 48 K CB -0.350 32.127 32.500 -0.038 0.000 1.739 48 K HN -0.170 nan 8.250 nan 0.000 0.472 49 V N 3.005 122.860 119.914 -0.098 0.000 2.406 49 V HA 0.145 4.265 4.120 -0.000 0.000 0.272 49 V C 0.347 176.336 176.094 -0.174 0.000 1.043 49 V CA -0.708 61.504 62.300 -0.146 0.000 0.915 49 V CB 0.986 32.743 31.823 -0.110 0.000 0.988 49 V HN 0.448 nan 8.190 nan 0.000 0.466 50 E N 4.178 124.190 120.200 -0.314 0.000 2.366 50 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 50 E C -0.541 175.961 176.600 -0.163 0.000 1.051 50 E CA -0.434 55.790 56.400 -0.294 0.000 0.884 50 E CB 1.595 30.954 29.700 -0.568 0.000 1.006 50 E HN 0.488 nan 8.360 nan 0.000 0.417 51 M N 1.742 121.316 119.600 -0.043 0.000 2.165 51 M HA 0.114 4.594 4.480 -0.000 0.000 0.283 51 M C -0.566 175.771 176.300 0.060 0.000 0.978 51 M CA -0.378 54.932 55.300 0.015 0.000 0.948 51 M CB 1.578 34.173 32.600 -0.007 0.000 1.599 51 M HN 0.454 nan 8.290 nan 0.000 0.450 52 S N 2.329 118.092 115.700 0.106 0.000 2.580 52 S HA 0.336 4.806 4.470 -0.000 0.000 0.266 52 S C -0.215 174.432 174.600 0.078 0.000 1.354 52 S CA -0.476 57.788 58.200 0.107 0.000 1.008 52 S CB 0.362 63.649 63.200 0.146 0.000 0.898 52 S HN 0.674 nan 8.310 nan 0.000 0.555 53 D N 1.311 121.747 120.400 0.060 0.000 2.339 53 D HA 0.135 4.775 4.640 -0.000 0.000 0.245 53 D C 0.398 176.717 176.300 0.031 0.000 1.115 53 D CA -0.211 53.815 54.000 0.044 0.000 0.917 53 D CB 0.625 41.446 40.800 0.036 0.000 1.192 53 D HN 0.807 nan 8.370 nan 0.000 0.428 54 M N 0.941 120.571 119.600 0.050 0.000 2.390 54 M HA 0.064 4.544 4.480 -0.000 0.000 0.353 54 M C -0.919 175.398 176.300 0.029 0.000 1.623 54 M CA 0.735 56.082 55.300 0.079 0.000 1.065 54 M CB 0.037 32.709 32.600 0.120 0.000 2.025 54 M HN 0.013 nan 8.290 nan 0.000 0.461 55 S N 4.989 120.588 115.700 -0.167 0.000 2.634 55 S HA 0.891 5.361 4.470 -0.000 0.000 0.296 55 S C -1.004 173.316 174.600 -0.467 0.000 1.104 55 S CA -0.741 57.220 58.200 -0.398 0.000 0.920 55 S CB 1.649 64.418 63.200 -0.719 0.000 1.111 55 S HN 0.722 nan 8.310 nan 0.000 0.493 56 F N -0.731 118.957 119.950 -0.436 0.000 2.576 56 F HA 0.846 5.373 4.527 -0.000 0.000 0.313 56 F C -0.293 175.468 175.800 -0.066 0.000 1.078 56 F CA -0.796 56.945 58.000 -0.431 0.000 0.921 56 F CB 0.770 39.227 39.000 -0.905 0.000 1.232 56 F HN 0.411 nan 8.300 nan 0.000 0.459 57 S N 1.557 117.392 115.700 0.225 0.000 2.681 57 S HA 0.228 4.698 4.470 -0.000 0.000 0.270 57 S C 1.049 175.645 174.600 -0.007 0.000 1.209 57 S CA -0.583 57.672 58.200 0.091 0.000 0.988 57 S CB 1.208 64.438 63.200 0.049 0.000 1.006 57 S HN 0.842 nan 8.310 nan 0.000 0.558 58 K N 0.688 121.008 120.400 -0.133 0.000 2.362 58 K HA -0.118 4.202 4.320 -0.000 0.000 0.200 58 K C 0.346 176.700 176.600 -0.410 0.000 1.046 58 K CA 1.543 57.662 56.287 -0.280 0.000 0.952 58 K CB -0.407 31.955 32.500 -0.230 0.000 0.753 58 K HN 0.605 nan 8.250 nan 0.000 0.466 59 D N -0.840 119.427 120.400 -0.221 0.000 2.328 59 D HA -0.124 4.516 4.640 -0.000 0.000 0.226 59 D C -0.028 176.273 176.300 0.002 0.000 1.066 59 D CA -0.065 53.845 54.000 -0.150 0.000 0.861 59 D CB -0.455 40.328 40.800 -0.028 0.000 0.912 59 D HN 0.559 nan 8.370 nan 0.000 0.521 60 W N -0.202 121.108 121.300 0.018 0.000 1.131 60 W HA -0.307 4.353 4.660 -0.000 0.000 0.231 60 W C 0.629 176.989 176.519 -0.265 0.000 0.958 60 W CA 0.533 57.790 57.345 -0.146 0.000 0.376 60 W CB -2.129 27.225 29.460 -0.178 0.000 1.959 60 W HN 0.188 nan 8.180 nan 0.000 1.226 61 S N 0.972 116.720 115.700 0.080 0.000 2.593 61 S HA 0.561 5.031 4.470 -0.000 0.000 0.269 61 S C -0.277 174.220 174.600 -0.173 0.000 1.334 61 S CA -0.427 57.795 58.200 0.036 0.000 1.015 61 S CB 0.806 64.046 63.200 0.067 0.000 0.912 61 S HN 0.085 nan 8.310 nan 0.000 0.541 62 F N 1.120 120.871 119.950 -0.332 0.000 2.408 62 F HA 0.641 5.168 4.527 0.000 0.000 0.325 62 F C 0.094 175.437 175.800 -0.762 0.000 1.082 62 F CA -0.644 56.995 58.000 -0.601 0.000 1.032 62 F CB 1.206 39.704 39.000 -0.836 0.000 1.259 62 F HN 0.791 nan 8.300 nan 0.000 0.503 63 Y N -0.523 119.628 120.300 -0.249 0.000 2.581 63 Y HA 0.814 5.364 4.550 -0.000 0.000 0.337 63 Y C -1.818 174.214 175.900 0.220 0.000 1.108 63 Y CA -1.663 56.423 58.100 -0.023 0.000 1.033 63 Y CB 1.307 39.738 38.460 -0.047 0.000 1.318 63 Y HN 0.444 nan 8.280 nan 0.000 0.459 64 I N 3.202 124.045 120.570 0.455 0.000 2.752 64 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 64 I C -1.797 174.561 176.117 0.401 0.000 1.219 64 I CA -0.894 60.620 61.300 0.357 0.000 1.030 64 I CB 2.550 40.721 38.000 0.285 0.000 1.259 64 I HN 0.684 nan 8.210 nan 0.000 0.423 65 L N 5.798 127.242 121.223 0.368 0.000 2.296 65 L HA 0.803 5.143 4.340 -0.000 0.000 0.286 65 L C -0.289 176.701 176.870 0.199 0.000 1.023 65 L CA -0.023 55.013 54.840 0.327 0.000 0.812 65 L CB 1.366 43.592 42.059 0.277 0.000 1.223 65 L HN 0.668 nan 8.230 nan 0.000 0.421 66 A N 4.804 127.707 122.820 0.139 0.000 2.350 66 A HA 0.805 5.125 4.320 -0.000 0.000 0.324 66 A C -1.100 176.519 177.584 0.057 0.000 1.118 66 A CA -0.419 51.654 52.037 0.060 0.000 0.783 66 A CB 0.713 19.712 19.000 -0.002 0.000 1.236 66 A HN 0.936 nan 8.150 nan 0.000 0.457 67 H N -0.268 118.750 119.070 -0.088 0.000 3.008 67 H HA 0.837 5.393 4.556 0.000 0.000 0.354 67 H C -1.710 173.547 175.328 -0.118 0.000 1.252 67 H CA -0.134 55.828 56.048 -0.142 0.000 1.117 67 H CB 1.702 31.384 29.762 -0.133 0.000 1.857 67 H HN 0.746 nan 8.280 nan 0.000 0.547 68 T N 0.302 114.782 114.554 -0.123 0.000 2.840 68 T HA 0.218 4.568 4.350 -0.000 0.000 0.317 68 T C -1.261 173.436 174.700 -0.005 0.000 1.401 68 T CA -0.664 61.359 62.100 -0.128 0.000 1.028 68 T CB 1.803 70.595 68.868 -0.127 0.000 1.317 68 T HN 0.693 nan 8.240 nan 0.000 0.495 69 E N 1.685 121.909 120.200 0.040 0.000 2.373 69 E HA 0.504 4.854 4.350 -0.000 0.000 0.267 69 E C -0.790 175.909 176.600 0.165 0.000 1.032 69 E CA -0.114 56.346 56.400 0.101 0.000 0.889 69 E CB 0.547 30.289 29.700 0.070 0.000 0.984 69 E HN 0.435 nan 8.360 nan 0.000 0.425 70 F N -1.083 118.792 119.950 -0.126 0.000 2.665 70 F HA 0.387 4.914 4.527 -0.000 0.000 0.308 70 F C -1.371 174.354 175.800 -0.124 0.000 1.112 70 F CA -1.054 56.843 58.000 -0.172 0.000 0.972 70 F CB 1.293 40.010 39.000 -0.471 0.000 1.295 70 F HN 0.093 nan 8.300 nan 0.000 0.440 71 T N 5.070 119.462 114.554 -0.270 0.000 2.977 71 T HA 0.421 4.771 4.350 -0.000 0.000 0.346 71 T C -2.791 171.751 174.700 -0.264 0.000 1.140 71 T CA -1.123 60.781 62.100 -0.326 0.000 1.040 71 T CB 0.870 69.675 68.868 -0.106 0.000 1.046 71 T HN 0.444 nan 8.240 nan 0.000 0.494 72 P HA 0.198 nan 4.420 nan 0.000 0.267 72 P C 0.079 177.430 177.300 0.085 0.000 1.200 72 P CA -0.069 62.994 63.100 -0.062 0.000 0.772 72 P CB 0.626 32.305 31.700 -0.034 0.000 0.855 73 T N -1.495 113.185 114.554 0.209 0.000 2.807 73 T HA 0.338 4.688 4.350 -0.000 0.000 0.277 73 T C 1.037 175.834 174.700 0.162 0.000 1.006 73 T CA -0.533 61.654 62.100 0.145 0.000 1.006 73 T CB 0.847 69.790 68.868 0.124 0.000 1.274 73 T HN 0.107 nan 8.240 nan 0.000 0.569 74 E N 0.001 120.264 120.200 0.106 0.000 2.153 74 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 74 E C 1.934 178.592 176.600 0.098 0.000 0.988 74 E CA 1.604 58.056 56.400 0.086 0.000 0.811 74 E CB -0.157 29.575 29.700 0.053 0.000 0.746 74 E HN 0.757 nan 8.360 nan 0.000 0.466 75 T N -0.892 113.725 114.554 0.106 0.000 2.964 75 T HA 0.019 4.369 4.350 -0.000 0.000 0.249 75 T C -0.087 174.672 174.700 0.099 0.000 1.000 75 T CA -0.362 61.787 62.100 0.082 0.000 0.992 75 T CB 0.081 68.981 68.868 0.053 0.000 1.087 75 T HN -0.122 nan 8.240 nan 0.000 0.489 76 D N 3.641 124.124 120.400 0.138 0.000 2.434 76 D HA 0.137 4.777 4.640 -0.000 0.000 0.252 76 D C 0.421 176.819 176.300 0.163 0.000 1.185 76 D CA 0.563 54.620 54.000 0.095 0.000 0.886 76 D CB 1.311 42.196 40.800 0.142 0.000 1.148 76 D HN 0.518 nan 8.370 nan 0.000 0.483 77 T N 0.513 115.094 114.554 0.045 0.000 2.875 77 T HA 0.516 4.866 4.350 -0.000 0.000 0.284 77 T C -0.471 174.241 174.700 0.020 0.000 0.995 77 T CA -0.631 61.574 62.100 0.173 0.000 1.060 77 T CB 0.704 69.672 68.868 0.166 0.000 0.967 77 T HN 0.158 nan 8.240 nan 0.000 0.476 78 Y N 0.743 121.241 120.300 0.331 0.000 2.446 78 Y HA 0.708 5.258 4.550 0.000 0.000 0.345 78 Y C 0.362 176.373 175.900 0.184 0.000 0.984 78 Y CA -0.845 57.363 58.100 0.179 0.000 1.058 78 Y CB 2.296 40.765 38.460 0.016 0.000 1.220 78 Y HN 1.168 nan 8.280 nan 0.000 0.455 79 A N 0.862 123.768 122.820 0.142 0.000 2.530 79 A HA 0.795 5.115 4.320 -0.000 0.000 0.288 79 A C -1.718 175.816 177.584 -0.082 0.000 1.172 79 A CA -0.743 51.248 52.037 -0.077 0.000 0.733 79 A CB 1.395 20.155 19.000 -0.400 0.000 1.320 79 A HN 0.818 nan 8.150 nan 0.000 0.419 80 c N 0.324 118.845 118.600 -0.132 0.000 2.431 80 c HA 0.811 5.381 4.570 -0.000 0.000 0.321 80 c C -0.312 173.707 174.090 -0.118 0.000 1.202 80 c CA -0.477 55.792 56.329 -0.099 0.000 1.398 80 c CB 0.468 42.941 42.510 -0.062 0.000 2.047 80 c HN 0.912 nan 8.230 nan 0.000 0.465 81 R N 4.625 125.064 120.500 -0.102 0.000 2.393 81 R HA 0.791 5.131 4.340 -0.000 0.000 0.315 81 R C -1.676 174.574 176.300 -0.084 0.000 0.952 81 R CA -0.311 55.733 56.100 -0.094 0.000 0.842 81 R CB 1.359 31.609 30.300 -0.083 0.000 1.163 81 R HN 0.634 nan 8.270 nan 0.000 0.450 82 V N 4.627 124.492 119.914 -0.080 0.000 2.487 82 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 82 V C -0.648 175.406 176.094 -0.067 0.000 1.028 82 V CA -0.810 61.432 62.300 -0.095 0.000 0.860 82 V CB 1.722 33.476 31.823 -0.115 0.000 0.991 82 V HN 0.696 nan 8.190 nan 0.000 0.427 83 K N 4.073 124.433 120.400 -0.067 0.000 2.292 83 K HA 0.622 4.941 4.320 -0.000 0.000 0.257 83 K C -0.986 175.618 176.600 0.006 0.000 0.940 83 K CA -0.495 55.776 56.287 -0.027 0.000 0.811 83 K CB 1.122 33.606 32.500 -0.027 0.000 1.120 83 K HN 0.908 nan 8.250 nan 0.000 0.428 84 H N 2.657 121.676 119.070 -0.085 0.000 3.012 84 H HA 0.160 4.716 4.556 -0.000 0.000 0.367 84 H C -0.540 174.781 175.328 -0.012 0.000 1.211 84 H CA -0.501 55.503 56.048 -0.075 0.000 1.139 84 H CB 2.105 31.789 29.762 -0.130 0.000 1.838 84 H HN 0.780 nan 8.280 nan 0.000 0.550 85 D N 1.470 121.608 120.400 -0.438 0.000 2.309 85 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 85 D C 1.809 178.072 176.300 -0.061 0.000 0.968 85 D CA 1.425 55.295 54.000 -0.215 0.000 0.882 85 D CB 0.128 40.787 40.800 -0.235 0.000 0.918 85 D HN 0.551 nan 8.370 nan 0.000 0.503 86 S N -0.436 115.318 115.700 0.090 0.000 2.474 86 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 86 S C 1.010 175.683 174.600 0.120 0.000 0.997 86 S CA 0.339 58.652 58.200 0.189 0.000 0.949 86 S CB -0.172 63.233 63.200 0.342 0.000 0.766 86 S HN 0.146 nan 8.310 nan 0.000 0.517 87 M N 0.522 120.181 119.600 0.099 0.000 2.321 87 M HA 0.624 5.104 4.480 -0.000 0.000 0.315 87 M C 1.005 177.326 176.300 0.035 0.000 1.052 87 M CA -0.368 54.971 55.300 0.064 0.000 0.936 87 M CB 2.014 34.652 32.600 0.063 0.000 1.639 87 M HN 0.065 nan 8.290 nan 0.000 0.433 88 A N 1.752 124.589 122.820 0.027 0.000 1.933 88 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 88 A C 0.695 178.287 177.584 0.013 0.000 1.175 88 A CA 1.427 53.474 52.037 0.016 0.000 0.628 88 A CB 0.021 19.031 19.000 0.016 0.000 0.814 88 A HN 0.777 nan 8.150 nan 0.000 0.444 89 E N -0.728 119.482 120.200 0.016 0.000 2.256 89 E HA 0.461 4.811 4.350 -0.000 0.000 0.267 89 E C -2.858 173.748 176.600 0.010 0.000 0.892 89 E CA -2.636 53.771 56.400 0.012 0.000 0.775 89 E CB 0.594 30.302 29.700 0.013 0.000 1.207 89 E HN -0.005 nan 8.360 nan 0.000 0.420 90 P HA -0.010 nan 4.420 nan 0.000 0.265 90 P C -0.440 176.855 177.300 -0.009 0.000 1.187 90 P CA 0.148 63.242 63.100 -0.009 0.000 0.766 90 P CB 0.399 32.089 31.700 -0.017 0.000 0.820 91 K N 1.910 122.300 120.400 -0.018 0.000 2.265 91 K HA 0.411 4.731 4.320 -0.000 0.000 0.267 91 K C -0.869 175.702 176.600 -0.049 0.000 0.994 91 K CA -0.198 56.079 56.287 -0.018 0.000 0.860 91 K CB 0.356 32.851 32.500 -0.009 0.000 1.099 91 K HN 0.266 nan 8.250 nan 0.000 0.448 92 T N 3.581 118.097 114.554 -0.063 0.000 2.767 92 T HA 0.418 4.767 4.350 -0.000 0.000 0.284 92 T C -1.148 173.443 174.700 -0.182 0.000 0.973 92 T CA -0.682 61.322 62.100 -0.160 0.000 0.996 92 T CB 1.061 69.810 68.868 -0.197 0.000 0.927 92 T HN 0.459 nan 8.240 nan 0.000 0.456 93 V N 4.327 124.116 119.914 -0.209 0.000 2.588 93 V HA 0.641 4.761 4.120 -0.000 0.000 0.304 93 V C -1.693 174.301 176.094 -0.167 0.000 1.042 93 V CA -0.881 61.351 62.300 -0.114 0.000 0.877 93 V CB 1.120 32.955 31.823 0.021 0.000 0.996 93 V HN 0.798 nan 8.190 nan 0.000 0.425 94 Y N 4.494 124.862 120.300 0.114 0.000 2.304 94 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 94 Y C 0.070 176.109 175.900 0.232 0.000 1.123 94 Y CA 0.076 58.270 58.100 0.157 0.000 1.218 94 Y CB 1.055 39.582 38.460 0.112 0.000 1.207 94 Y HN 0.883 nan 8.280 nan 0.000 0.495 95 W N 5.486 126.916 121.300 0.218 0.000 2.397 95 W HA 0.059 4.719 4.660 -0.000 0.000 0.327 95 W C -0.416 176.217 176.519 0.190 0.000 1.421 95 W CA -0.389 57.058 57.345 0.170 0.000 1.288 95 W CB 0.164 29.710 29.460 0.144 0.000 1.312 95 W HN 0.416 nan 8.180 nan 0.000 0.559 96 D N 6.212 126.455 120.400 -0.262 0.000 2.381 96 D HA 0.111 4.751 4.640 -0.000 0.000 0.235 96 D C 1.406 177.231 176.300 -0.792 0.000 1.068 96 D CA -0.453 53.283 54.000 -0.440 0.000 0.832 96 D CB 1.063 41.784 40.800 -0.132 0.000 1.101 96 D HN 0.674 nan 8.370 nan 0.000 0.515 97 R N 2.540 122.401 120.500 -1.065 0.000 2.193 97 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 97 R C -0.151 176.017 176.300 -0.219 0.000 1.110 97 R CA 1.047 56.637 56.100 -0.850 0.000 0.988 97 R CB 0.115 29.958 30.300 -0.762 0.000 0.871 97 R HN 0.146 nan 8.270 nan 0.000 0.458 98 D N 0.228 120.524 120.400 -0.173 0.000 2.358 98 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 98 D C -0.222 176.067 176.300 -0.019 0.000 1.123 98 D CA 0.159 54.123 54.000 -0.059 0.000 0.833 98 D CB 0.611 41.375 40.800 -0.059 0.000 0.946 98 D HN 0.056 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.601 119.600 0.002 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.319 55.300 0.031 0.000 0.988 99 M CB 0.000 32.607 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411