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 1jqy_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.195 nan 4.420 nan 0.000 0.269 2 P C 0.044 177.349 177.300 0.010 0.000 1.205 2 P CA 0.180 63.289 63.100 0.015 0.000 0.780 2 P CB 0.372 32.088 31.700 0.027 0.000 0.858 3 Q N -0.946 118.857 119.800 0.004 0.000 2.214 3 Q HA 0.122 4.462 4.340 0.001 0.000 0.229 3 Q C 0.313 176.312 176.000 -0.002 0.000 0.835 3 Q CA 0.347 56.151 55.803 0.001 0.000 0.953 3 Q CB 0.731 29.468 28.738 -0.001 0.000 1.131 3 Q HN 0.737 nan 8.270 nan 0.000 0.501 4 T N -3.592 110.960 114.554 -0.004 0.000 2.841 4 T HA 0.394 4.744 4.350 0.001 0.000 0.296 4 T C 0.646 175.338 174.700 -0.013 0.000 1.166 4 T CA -0.791 61.303 62.100 -0.010 0.000 1.007 4 T CB 1.053 69.913 68.868 -0.013 0.000 1.253 4 T HN 0.042 nan 8.240 nan 0.000 0.511 5 I N 0.471 121.027 120.570 -0.023 0.000 2.394 5 I HA -0.131 4.040 4.170 0.001 0.000 0.251 5 I C 2.074 178.169 176.117 -0.037 0.000 1.136 5 I CA 1.485 62.763 61.300 -0.036 0.000 1.425 5 I CB -0.197 37.773 38.000 -0.051 0.000 1.079 5 I HN 0.844 nan 8.210 nan 0.000 0.425 6 T N 0.605 115.140 114.554 -0.032 0.000 2.812 6 T HA -0.147 4.204 4.350 0.001 0.000 0.264 6 T C 1.599 176.290 174.700 -0.016 0.000 1.042 6 T CA 1.468 63.550 62.100 -0.031 0.000 1.140 6 T CB -0.222 68.627 68.868 -0.031 0.000 0.870 6 T HN 0.477 nan 8.240 nan 0.000 0.445 7 E N 0.967 121.162 120.200 -0.008 0.000 2.077 7 E HA -0.085 4.266 4.350 0.001 0.000 0.193 7 E C 2.215 178.826 176.600 0.019 0.000 0.989 7 E CA 0.803 57.203 56.400 0.000 0.000 0.800 7 E CB -0.302 29.398 29.700 0.000 0.000 0.746 7 E HN 0.363 nan 8.360 nan 0.000 0.452 8 L N 0.618 121.857 121.223 0.028 0.000 2.027 8 L HA -0.165 4.175 4.340 0.001 0.000 0.206 8 L C 2.591 179.539 176.870 0.130 0.000 1.074 8 L CA 1.198 56.085 54.840 0.079 0.000 0.745 8 L CB -0.284 41.807 42.059 0.053 0.000 0.898 8 L HN 0.270 nan 8.230 nan 0.000 0.433 9 c N -0.390 118.231 118.600 0.036 0.000 2.413 9 c HA -0.163 4.407 4.570 0.001 0.000 0.277 9 c C 3.001 177.137 174.090 0.077 0.000 1.265 9 c CA 1.490 57.826 56.329 0.012 0.000 1.752 9 c CB -0.884 41.583 42.510 -0.070 0.000 1.998 9 c HN 0.661 nan 8.230 nan 0.000 0.489 10 S N 0.120 115.847 115.700 0.044 0.000 2.500 10 S HA -0.135 4.336 4.470 0.001 0.000 0.239 10 S C 1.441 176.052 174.600 0.018 0.000 0.989 10 S CA 1.060 59.276 58.200 0.027 0.000 0.951 10 S CB -0.413 62.788 63.200 0.003 0.000 0.759 10 S HN 0.734 nan 8.310 nan 0.000 0.523 11 E N -0.645 119.563 120.200 0.012 0.000 2.435 11 E HA 0.035 4.385 4.350 0.001 0.000 0.195 11 E C -0.484 175.903 176.600 -0.354 0.000 1.029 11 E CA 0.425 56.709 56.400 -0.192 0.000 0.865 11 E CB 0.195 29.712 29.700 -0.305 0.000 0.833 11 E HN 0.526 nan 8.360 nan 0.000 0.510 12 Y N -0.145 120.181 120.300 0.043 0.000 2.534 12 Y HA 0.410 4.961 4.550 0.001 0.000 0.329 12 Y C 0.459 176.426 175.900 0.112 0.000 1.154 12 Y CA -1.167 57.002 58.100 0.114 0.000 1.192 12 Y CB 0.920 39.475 38.460 0.157 0.000 1.275 12 Y HN -0.295 nan 8.280 nan 0.000 0.491 13 R N 0.406 121.087 120.500 0.302 0.000 2.500 13 R HA 0.282 4.623 4.340 0.001 0.000 0.275 13 R C -0.276 176.203 176.300 0.298 0.000 1.051 13 R CA -0.452 55.780 56.100 0.221 0.000 1.088 13 R CB -0.066 30.331 30.300 0.161 0.000 1.063 13 R HN 0.780 nan 8.270 nan 0.000 0.511 14 N N -1.624 117.202 118.700 0.210 0.000 2.747 14 N HA -0.213 4.528 4.740 0.001 0.000 0.249 14 N C -1.003 174.653 175.510 0.243 0.000 1.107 14 N CA 1.192 54.382 53.050 0.234 0.000 0.707 14 N CB -0.978 37.677 38.487 0.280 0.000 1.054 14 N HN 0.801 nan 8.380 nan 0.000 0.555 15 T N -2.373 112.258 114.554 0.128 0.000 2.926 15 T HA 0.685 5.035 4.350 0.001 0.000 0.289 15 T C -0.628 174.072 174.700 -0.000 0.000 1.054 15 T CA -0.780 61.318 62.100 -0.004 0.000 1.015 15 T CB 2.802 71.563 68.868 -0.177 0.000 1.167 15 T HN 0.296 nan 8.240 nan 0.000 0.526 16 Q N 0.384 120.161 119.800 -0.038 0.000 2.479 16 Q HA 0.490 4.831 4.340 0.001 0.000 0.276 16 Q C -1.951 174.012 176.000 -0.062 0.000 0.989 16 Q CA -1.115 54.660 55.803 -0.048 0.000 0.864 16 Q CB 1.510 30.227 28.738 -0.035 0.000 1.444 16 Q HN 0.589 nan 8.270 nan 0.000 0.388 17 I N 3.144 123.649 120.570 -0.108 0.000 2.315 17 I HA 0.297 4.467 4.170 0.001 0.000 0.291 17 I C -0.884 175.146 176.117 -0.146 0.000 1.006 17 I CA -0.455 60.787 61.300 -0.096 0.000 1.265 17 I CB 0.175 38.119 38.000 -0.093 0.000 1.387 17 I HN 0.656 nan 8.210 nan 0.000 0.475 18 Y N 4.067 124.303 120.300 -0.107 0.000 2.328 18 Y HA 0.245 4.796 4.550 0.001 0.000 0.337 18 Y C 0.870 176.706 175.900 -0.107 0.000 1.008 18 Y CA -0.255 57.803 58.100 -0.070 0.000 1.129 18 Y CB 1.544 39.991 38.460 -0.022 0.000 1.185 18 Y HN 0.382 nan 8.280 nan 0.000 0.476 19 T N 5.986 120.562 114.554 0.037 0.000 3.016 19 T HA 0.222 4.573 4.350 0.001 0.000 0.335 19 T C 1.149 175.832 174.700 -0.029 0.000 1.176 19 T CA -0.201 61.889 62.100 -0.018 0.000 0.987 19 T CB -0.038 68.811 68.868 -0.032 0.000 1.073 19 T HN 0.478 nan 8.240 nan 0.000 0.547 20 I N 1.945 122.452 120.570 -0.106 0.000 2.400 20 I HA 0.031 4.202 4.170 0.001 0.000 0.248 20 I C 1.627 177.658 176.117 -0.142 0.000 1.109 20 I CA 0.585 61.758 61.300 -0.213 0.000 1.425 20 I CB -0.804 36.840 38.000 -0.594 0.000 1.094 20 I HN 0.736 nan 8.210 nan 0.000 0.425 21 N N 2.661 121.297 118.700 -0.106 0.000 2.686 21 N HA -0.226 4.515 4.740 0.001 0.000 0.261 21 N C -0.622 174.879 175.510 -0.015 0.000 1.001 21 N CA 0.681 53.703 53.050 -0.045 0.000 0.764 21 N CB -0.444 38.029 38.487 -0.024 0.000 0.898 21 N HN 0.451 nan 8.380 nan 0.000 0.544 22 D N -0.335 120.068 120.400 0.005 0.000 2.653 22 D HA 0.247 4.887 4.640 0.001 0.000 0.258 22 D C -0.808 175.627 176.300 0.224 0.000 1.252 22 D CA -0.561 53.498 54.000 0.099 0.000 0.777 22 D CB 1.010 41.881 40.800 0.118 0.000 1.339 22 D HN 0.314 nan 8.370 nan 0.000 0.422 23 K N 0.486 121.014 120.400 0.213 0.000 2.136 23 K HA 0.477 4.798 4.320 0.001 0.000 0.237 23 K C 0.073 176.885 176.600 0.354 0.000 1.048 23 K CA -0.485 55.936 56.287 0.223 0.000 0.880 23 K CB 0.552 33.109 32.500 0.096 0.000 1.105 23 K HN 0.344 nan 8.250 nan 0.000 0.507 24 I N 1.681 122.374 120.570 0.205 0.000 2.428 24 I HA -0.006 4.164 4.170 0.001 0.000 0.289 24 I C 1.017 177.176 176.117 0.070 0.000 1.019 24 I CA -0.544 60.709 61.300 -0.079 0.000 1.351 24 I CB 1.327 39.337 38.000 0.018 0.000 1.412 24 I HN 0.634 nan 8.210 nan 0.000 0.513 25 L N 5.631 126.821 121.223 -0.054 0.000 2.049 25 L HA 0.069 4.410 4.340 0.001 0.000 0.203 25 L C 0.857 177.797 176.870 0.116 0.000 1.074 25 L CA 1.438 56.309 54.840 0.052 0.000 0.749 25 L CB -0.033 42.026 42.059 0.000 0.000 0.907 25 L HN 0.751 nan 8.230 nan 0.000 0.439 26 S N -2.204 113.466 115.700 -0.050 0.000 2.546 26 S HA 0.452 4.923 4.470 0.001 0.000 0.274 26 S C -1.304 173.128 174.600 -0.279 0.000 1.121 26 S CA -0.616 57.488 58.200 -0.159 0.000 0.887 26 S CB 1.313 64.435 63.200 -0.130 0.000 1.094 26 S HN 0.178 nan 8.310 nan 0.000 0.474 27 Y N 1.525 121.464 120.300 -0.602 0.000 2.331 27 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 27 Y C -0.901 174.795 175.900 -0.339 0.000 0.960 27 Y CA -0.159 57.624 58.100 -0.528 0.000 1.130 27 Y CB 1.994 39.903 38.460 -0.918 0.000 1.164 27 Y HN 0.875 nan 8.280 nan 0.000 0.458 28 T N 6.408 120.497 114.554 -0.774 0.000 2.861 28 T HA 0.353 4.703 4.350 0.001 0.000 0.287 28 T C -1.447 172.832 174.700 -0.703 0.000 1.003 28 T CA -0.818 60.938 62.100 -0.573 0.000 0.977 28 T CB 1.507 70.187 68.868 -0.313 0.000 0.996 28 T HN 0.671 nan 8.240 nan 0.000 0.448 29 E N 1.635 121.546 120.200 -0.482 0.000 2.246 29 E HA 0.547 4.898 4.350 0.001 0.000 0.266 29 E C -1.363 175.145 176.600 -0.153 0.000 0.880 29 E CA -0.540 55.667 56.400 -0.322 0.000 0.762 29 E CB 1.561 31.139 29.700 -0.203 0.000 1.180 29 E HN 0.538 nan 8.360 nan 0.000 0.416 30 S N 4.011 119.645 115.700 -0.110 0.000 2.513 30 S HA 0.443 4.913 4.470 0.001 0.000 0.299 30 S C 0.172 174.748 174.600 -0.039 0.000 1.087 30 S CA -0.649 57.511 58.200 -0.067 0.000 1.012 30 S CB 0.986 64.145 63.200 -0.068 0.000 1.044 30 S HN 0.665 nan 8.310 nan 0.000 0.485 31 M N 3.071 122.655 119.600 -0.026 0.000 2.416 31 M HA 0.577 5.058 4.480 0.001 0.000 0.337 31 M C 0.366 176.658 176.300 -0.014 0.000 1.074 31 M CA -0.619 54.672 55.300 -0.015 0.000 0.968 31 M CB 0.294 32.890 32.600 -0.007 0.000 1.472 31 M HN 0.480 nan 8.290 nan 0.000 0.539 32 A N 1.756 124.565 122.820 -0.018 0.000 2.498 32 A HA 0.564 4.885 4.320 0.001 0.000 0.239 32 A C 0.847 178.423 177.584 -0.013 0.000 1.068 32 A CA 0.170 52.197 52.037 -0.016 0.000 0.766 32 A CB -0.215 18.773 19.000 -0.020 0.000 1.003 32 A HN 0.619 nan 8.150 nan 0.000 0.497 33 G N 1.145 109.940 108.800 -0.010 0.000 2.272 33 G HA2 0.382 4.342 3.960 0.001 0.000 0.247 33 G HA3 0.382 4.342 3.960 0.001 0.000 0.247 33 G C 0.593 175.488 174.900 -0.008 0.000 1.272 33 G CA 0.250 45.346 45.100 -0.007 0.000 0.921 33 G HN 0.945 nan 8.290 nan 0.000 0.495 34 K N 0.578 120.974 120.400 -0.006 0.000 3.553 34 K HA -0.136 4.185 4.320 0.001 0.000 0.303 34 K C 0.550 177.146 176.600 -0.006 0.000 1.327 34 K CA 0.921 57.206 56.287 -0.005 0.000 0.983 34 K CB -0.695 31.802 32.500 -0.006 0.000 1.275 34 K HN 0.521 nan 8.250 nan 0.000 0.453 35 R N 1.204 121.698 120.500 -0.010 0.000 2.772 35 R HA 0.145 4.485 4.340 0.001 0.000 0.358 35 R C -0.803 175.486 176.300 -0.019 0.000 1.143 35 R CA -0.181 55.910 56.100 -0.015 0.000 1.153 35 R CB 0.411 30.698 30.300 -0.022 0.000 1.329 35 R HN 0.161 nan 8.270 nan 0.000 0.615 36 E N 2.237 122.429 120.200 -0.012 0.000 1.861 36 E HA 0.197 4.548 4.350 0.001 0.000 0.263 36 E C 0.508 177.100 176.600 -0.014 0.000 1.137 36 E CA 0.078 56.470 56.400 -0.013 0.000 0.944 36 E CB 0.367 30.064 29.700 -0.005 0.000 1.092 36 E HN 0.285 nan 8.360 nan 0.000 0.420 37 M N -1.224 118.358 119.600 -0.029 0.000 2.622 37 M HA 0.678 5.159 4.480 0.001 0.000 0.276 37 M C -1.372 174.884 176.300 -0.075 0.000 1.265 37 M CA -1.225 54.055 55.300 -0.033 0.000 0.850 37 M CB 1.721 34.305 32.600 -0.027 0.000 1.720 37 M HN -0.061 nan 8.290 nan 0.000 0.465 38 V N 2.212 122.084 119.914 -0.069 0.000 2.604 38 V HA 0.627 4.748 4.120 0.001 0.000 0.305 38 V C -0.673 175.350 176.094 -0.119 0.000 1.043 38 V CA -0.554 61.657 62.300 -0.148 0.000 0.888 38 V CB 2.139 33.901 31.823 -0.102 0.000 0.995 38 V HN 0.743 nan 8.190 nan 0.000 0.429 39 I N 5.926 126.374 120.570 -0.203 0.000 2.436 39 I HA 0.590 4.760 4.170 0.001 0.000 0.289 39 I C -0.492 175.510 176.117 -0.191 0.000 1.010 39 I CA -0.579 60.632 61.300 -0.149 0.000 1.098 39 I CB 1.790 39.702 38.000 -0.147 0.000 1.266 39 I HN 0.574 nan 8.210 nan 0.000 0.434 40 I N 2.547 123.050 120.570 -0.111 0.000 2.740 40 I HA 0.822 4.993 4.170 0.001 0.000 0.303 40 I C -0.280 175.701 176.117 -0.227 0.000 1.044 40 I CA -0.394 60.807 61.300 -0.164 0.000 1.064 40 I CB 2.374 40.309 38.000 -0.108 0.000 1.249 40 I HN 0.578 nan 8.210 nan 0.000 0.433 41 T N 0.699 115.050 114.554 -0.337 0.000 2.906 41 T HA 0.715 5.065 4.350 0.001 0.000 0.295 41 T C -0.964 173.438 174.700 -0.496 0.000 1.061 41 T CA -0.537 61.377 62.100 -0.311 0.000 1.000 41 T CB 1.666 70.425 68.868 -0.182 0.000 1.103 41 T HN 0.452 nan 8.240 nan 0.000 0.486 42 F N 0.575 120.515 119.950 -0.017 0.000 2.556 42 F HA 0.567 5.095 4.527 0.002 0.000 0.327 42 F C 1.719 177.525 175.800 0.010 0.000 1.059 42 F CA -1.293 56.723 58.000 0.026 0.000 0.953 42 F CB 2.009 41.039 39.000 0.050 0.000 1.227 42 F HN 0.593 nan 8.300 nan 0.000 0.478 43 K N 0.165 120.709 120.400 0.241 0.000 2.074 43 K HA -0.142 4.178 4.320 0.001 0.000 0.209 43 K C 1.644 178.312 176.600 0.114 0.000 1.048 43 K CA 1.877 58.247 56.287 0.137 0.000 0.926 43 K CB -0.283 32.292 32.500 0.124 0.000 0.713 43 K HN 0.657 nan 8.250 nan 0.000 0.444 44 S N -0.491 115.290 115.700 0.135 0.000 2.653 44 S HA 0.048 4.518 4.470 0.001 0.000 0.233 44 S C 1.362 176.008 174.600 0.078 0.000 0.970 44 S CA 0.583 58.840 58.200 0.095 0.000 0.947 44 S CB -0.063 63.189 63.200 0.087 0.000 0.771 44 S HN 0.542 nan 8.310 nan 0.000 0.538 45 G N 0.256 109.097 108.800 0.068 0.000 2.254 45 G HA2 -0.230 3.730 3.960 0.001 0.000 0.225 45 G HA3 -0.230 3.730 3.960 0.001 0.000 0.225 45 G C -0.191 174.687 174.900 -0.037 0.000 1.003 45 G CA -0.131 44.981 45.100 0.020 0.000 0.622 45 G HN 0.571 nan 8.290 nan 0.000 0.507 46 E N 0.866 121.028 120.200 -0.063 0.000 2.374 46 E HA 0.617 4.968 4.350 0.001 0.000 0.260 46 E C -0.073 176.268 176.600 -0.432 0.000 1.101 46 E CA 0.440 56.647 56.400 -0.321 0.000 0.907 46 E CB 0.977 30.392 29.700 -0.476 0.000 1.014 46 E HN 0.138 nan 8.360 nan 0.000 0.427 47 T N 2.002 116.154 114.554 -0.671 0.000 2.881 47 T HA 0.540 4.890 4.350 0.001 0.000 0.291 47 T C -1.205 173.043 174.700 -0.754 0.000 0.990 47 T CA -0.601 61.190 62.100 -0.516 0.000 0.976 47 T CB 0.175 68.880 68.868 -0.272 0.000 0.970 47 T HN 0.189 nan 8.240 nan 0.000 0.438 48 F N 1.954 121.889 119.950 -0.024 0.000 2.579 48 F HA 0.632 5.159 4.527 0.000 0.000 0.324 48 F C 0.319 176.112 175.800 -0.011 0.000 1.058 48 F CA -1.118 56.877 58.000 -0.008 0.000 0.944 48 F CB 1.919 40.934 39.000 0.025 0.000 1.245 48 F HN 0.475 nan 8.300 nan 0.000 0.477 49 Q N -0.234 119.716 119.800 0.251 0.000 2.416 49 Q HA 0.828 5.169 4.340 0.001 0.000 0.279 49 Q C -1.884 174.202 176.000 0.143 0.000 1.101 49 Q CA -1.201 54.683 55.803 0.135 0.000 0.830 49 Q CB 2.457 31.247 28.738 0.087 0.000 1.402 49 Q HN 0.378 nan 8.270 nan 0.000 0.445 50 V N 1.986 121.953 119.914 0.089 0.000 2.311 50 V HA 0.179 4.299 4.120 0.001 0.000 0.275 50 V C -0.183 175.953 176.094 0.070 0.000 1.022 50 V CA -0.514 61.836 62.300 0.083 0.000 0.830 50 V CB 0.779 32.634 31.823 0.053 0.000 1.012 50 V HN 0.738 nan 8.190 nan 0.000 0.452 51 E N 2.589 122.854 120.200 0.108 0.000 2.436 51 E HA 0.098 4.449 4.350 0.001 0.000 0.262 51 E C -0.260 176.392 176.600 0.087 0.000 1.063 51 E CA -0.242 56.223 56.400 0.109 0.000 0.944 51 E CB 0.984 30.786 29.700 0.170 0.000 0.950 51 E HN 0.450 nan 8.360 nan 0.000 0.444 52 V N 4.795 124.751 119.914 0.069 0.000 2.540 52 V HA 0.007 4.127 4.120 0.001 0.000 0.297 52 V C -1.965 174.188 176.094 0.099 0.000 1.024 52 V CA -1.089 61.242 62.300 0.052 0.000 1.105 52 V CB 0.193 32.035 31.823 0.030 0.000 0.938 52 V HN 0.613 nan 8.190 nan 0.000 0.482 53 P HA 0.277 nan 4.420 nan 0.000 0.264 53 P C 0.286 177.698 177.300 0.185 0.000 1.183 53 P CA 0.707 63.886 63.100 0.132 0.000 0.763 53 P CB 0.522 32.244 31.700 0.036 0.000 0.807 54 G N 0.356 109.336 108.800 0.300 0.000 2.782 54 G HA2 0.352 4.313 3.960 0.001 0.000 0.304 54 G HA3 0.352 4.313 3.960 0.001 0.000 0.304 54 G C 0.570 175.471 174.900 0.001 0.000 1.315 54 G CA -0.139 45.001 45.100 0.066 0.000 0.791 54 G HN 0.323 nan 8.290 nan 0.000 0.519 55 S N -0.438 115.228 115.700 -0.056 0.000 2.561 55 S HA -0.102 4.369 4.470 0.001 0.000 0.225 55 S C 1.834 176.361 174.600 -0.120 0.000 0.977 55 S CA 1.489 59.655 58.200 -0.058 0.000 0.926 55 S CB -0.032 63.141 63.200 -0.045 0.000 0.769 55 S HN 0.682 nan 8.310 nan 0.000 0.533 56 Q N 1.167 120.814 119.800 -0.255 0.000 2.378 56 Q HA -0.009 4.331 4.340 0.001 0.000 0.205 56 Q C -0.308 175.463 176.000 -0.381 0.000 0.954 56 Q CA 0.834 56.426 55.803 -0.352 0.000 0.901 56 Q CB -0.812 27.632 28.738 -0.489 0.000 0.981 56 Q HN 0.767 nan 8.270 nan 0.000 0.483 57 H N 1.459 120.484 119.070 -0.075 0.000 2.487 57 H HA 0.421 4.977 4.556 0.001 0.000 0.333 57 H C 0.396 175.713 175.328 -0.019 0.000 1.114 57 H CA -0.749 55.270 56.048 -0.049 0.000 1.310 57 H CB 1.123 30.864 29.762 -0.033 0.000 1.462 57 H HN 0.227 nan 8.280 nan 0.000 0.516 58 I N -1.084 119.563 120.570 0.128 0.000 2.970 58 I HA 0.158 4.328 4.170 0.001 0.000 0.310 58 I C 0.768 176.932 176.117 0.078 0.000 1.010 58 I CA -0.696 60.653 61.300 0.080 0.000 1.228 58 I CB 0.861 38.904 38.000 0.070 0.000 1.433 58 I HN 0.471 nan 8.210 nan 0.000 0.573 59 D N 1.488 121.920 120.400 0.053 0.000 2.133 59 D HA -0.179 4.462 4.640 0.001 0.000 0.195 59 D C 2.238 178.560 176.300 0.037 0.000 0.997 59 D CA 2.212 56.236 54.000 0.040 0.000 0.840 59 D CB -0.034 40.784 40.800 0.030 0.000 0.947 59 D HN 0.779 nan 8.370 nan 0.000 0.452 60 S N -0.498 115.226 115.700 0.041 0.000 2.507 60 S HA -0.104 4.366 4.470 0.001 0.000 0.235 60 S C 1.706 176.327 174.600 0.035 0.000 0.988 60 S CA 0.492 58.714 58.200 0.037 0.000 0.944 60 S CB -0.207 63.019 63.200 0.044 0.000 0.762 60 S HN 0.321 nan 8.310 nan 0.000 0.526 61 Q N 0.619 120.445 119.800 0.043 0.000 2.331 61 Q HA 0.073 4.413 4.340 0.001 0.000 0.203 61 Q C 1.641 177.619 176.000 -0.038 0.000 0.944 61 Q CA 0.482 56.296 55.803 0.018 0.000 0.892 61 Q CB 0.025 28.792 28.738 0.049 0.000 0.983 61 Q HN 0.370 nan 8.270 nan 0.000 0.482 62 K N 1.402 121.792 120.400 -0.017 0.000 2.009 62 K HA -0.148 4.172 4.320 0.001 0.000 0.210 62 K C 1.743 178.324 176.600 -0.032 0.000 1.049 62 K CA 1.387 57.653 56.287 -0.035 0.000 0.929 62 K CB -0.327 32.169 32.500 -0.008 0.000 0.714 62 K HN 0.153 nan 8.250 nan 0.000 0.440 63 K N 0.650 121.043 120.400 -0.012 0.000 2.148 63 K HA -0.007 4.313 4.320 0.001 0.000 0.204 63 K C 2.224 178.817 176.600 -0.012 0.000 1.050 63 K CA 1.006 57.288 56.287 -0.008 0.000 0.942 63 K CB -0.177 32.324 32.500 0.001 0.000 0.724 63 K HN 0.171 nan 8.250 nan 0.000 0.446 64 A N 1.551 124.363 122.820 -0.013 0.000 1.908 64 A HA -0.183 4.138 4.320 0.001 0.000 0.218 64 A C 2.104 179.675 177.584 -0.023 0.000 1.181 64 A CA 1.366 53.397 52.037 -0.010 0.000 0.627 64 A CB -0.577 18.424 19.000 0.001 0.000 0.818 64 A HN 0.171 nan 8.150 nan 0.000 0.445 65 I N -0.223 120.314 120.570 -0.056 0.000 2.127 65 I HA -0.247 3.924 4.170 0.001 0.000 0.241 65 I C 2.490 178.588 176.117 -0.031 0.000 1.075 65 I CA 1.474 62.731 61.300 -0.072 0.000 1.334 65 I CB -0.365 37.536 38.000 -0.165 0.000 1.040 65 I HN 0.310 nan 8.210 nan 0.000 0.405 66 E N 0.487 120.671 120.200 -0.026 0.000 2.085 66 E HA -0.280 4.071 4.350 0.001 0.000 0.194 66 E C 2.142 178.745 176.600 0.007 0.000 0.994 66 E CA 1.140 57.537 56.400 -0.005 0.000 0.801 66 E CB -0.531 29.167 29.700 -0.003 0.000 0.743 66 E HN 0.463 nan 8.360 nan 0.000 0.453 67 R N 0.228 120.730 120.500 0.004 0.000 2.081 67 R HA -0.139 4.202 4.340 0.001 0.000 0.235 67 R C 2.369 178.679 176.300 0.017 0.000 1.131 67 R CA 1.670 57.776 56.100 0.009 0.000 0.960 67 R CB -0.190 30.113 30.300 0.006 0.000 0.856 67 R HN 0.099 nan 8.270 nan 0.000 0.436 68 M N 1.162 120.771 119.600 0.016 0.000 2.086 68 M HA -0.139 4.341 4.480 0.001 0.000 0.261 68 M C 1.720 178.049 176.300 0.049 0.000 1.067 68 M CA 1.881 57.197 55.300 0.026 0.000 1.116 68 M CB 0.003 32.616 32.600 0.022 0.000 1.348 68 M HN -0.011 nan 8.290 nan 0.000 0.407 69 K N -0.064 120.365 120.400 0.049 0.000 2.103 69 K HA -0.175 4.146 4.320 0.001 0.000 0.207 69 K C 1.647 178.303 176.600 0.093 0.000 1.048 69 K CA 1.583 57.921 56.287 0.086 0.000 0.930 69 K CB -0.460 32.084 32.500 0.073 0.000 0.716 69 K HN 0.383 nan 8.250 nan 0.000 0.444 70 D N 0.297 120.729 120.400 0.054 0.000 2.106 70 D HA -0.152 4.489 4.640 0.001 0.000 0.191 70 D C 1.913 178.230 176.300 0.028 0.000 0.997 70 D CA 1.581 55.602 54.000 0.035 0.000 0.834 70 D CB -0.577 40.236 40.800 0.021 0.000 0.956 70 D HN 0.142 nan 8.370 nan 0.000 0.448 71 T N 1.010 115.584 114.554 0.033 0.000 2.684 71 T HA -0.093 4.258 4.350 0.001 0.000 0.267 71 T C 2.210 176.938 174.700 0.047 0.000 1.036 71 T CA 0.644 62.763 62.100 0.032 0.000 1.148 71 T CB -0.374 68.513 68.868 0.031 0.000 0.863 71 T HN 0.124 nan 8.240 nan 0.000 0.436 72 L N 0.480 121.752 121.223 0.082 0.000 2.131 72 L HA -0.087 4.253 4.340 0.001 0.000 0.210 72 L C 2.850 179.757 176.870 0.061 0.000 1.092 72 L CA 1.252 56.167 54.840 0.125 0.000 0.759 72 L CB -0.497 41.676 42.059 0.191 0.000 0.903 72 L HN 0.194 nan 8.230 nan 0.000 0.435 73 R N 0.512 120.986 120.500 -0.044 0.000 2.062 73 R HA -0.199 4.142 4.340 0.001 0.000 0.231 73 R C 2.337 178.531 176.300 -0.177 0.000 1.136 73 R CA 1.724 57.604 56.100 -0.366 0.000 0.948 73 R CB -0.300 29.828 30.300 -0.286 0.000 0.845 73 R HN 0.167 nan 8.270 nan 0.000 0.430 74 I N 1.038 121.561 120.570 -0.077 0.000 2.286 74 I HA -0.198 3.972 4.170 0.001 0.000 0.248 74 I C 1.763 177.861 176.117 -0.031 0.000 1.115 74 I CA 1.721 62.992 61.300 -0.048 0.000 1.392 74 I CB -0.294 37.689 38.000 -0.029 0.000 1.065 74 I HN 0.204 nan 8.210 nan 0.000 0.418 75 T N -0.466 114.089 114.554 0.002 0.000 2.777 75 T HA -0.225 4.125 4.350 0.001 0.000 0.266 75 T C 1.704 176.416 174.700 0.020 0.000 1.040 75 T CA 1.877 63.993 62.100 0.027 0.000 1.141 75 T CB -0.514 68.395 68.868 0.070 0.000 0.868 75 T HN 0.480 nan 8.240 nan 0.000 0.444 76 Y N 1.874 122.127 120.300 -0.079 0.000 2.089 76 Y HA -0.092 4.459 4.550 0.001 0.000 0.282 76 Y C 2.013 177.858 175.900 -0.092 0.000 1.139 76 Y CA 1.235 59.281 58.100 -0.091 0.000 1.123 76 Y CB -0.663 37.697 38.460 -0.166 0.000 0.980 76 Y HN 0.104 nan 8.280 nan 0.000 0.493 77 L N -0.184 120.910 121.223 -0.214 0.000 2.127 77 L HA -0.214 4.126 4.340 0.001 0.000 0.211 77 L C 2.318 179.050 176.870 -0.231 0.000 1.089 77 L CA 2.013 56.705 54.840 -0.246 0.000 0.757 77 L CB -0.868 41.136 42.059 -0.092 0.000 0.899 77 L HN 0.485 nan 8.230 nan 0.000 0.434 78 T N -5.044 109.409 114.554 -0.168 0.000 3.060 78 T HA 0.072 4.422 4.350 0.001 0.000 0.249 78 T C 0.722 175.349 174.700 -0.120 0.000 1.079 78 T CA -0.046 61.985 62.100 -0.116 0.000 1.013 78 T CB 0.124 68.953 68.868 -0.066 0.000 0.975 78 T HN 0.394 nan 8.240 nan 0.000 0.518 79 E N 0.770 120.870 120.200 -0.167 0.000 2.868 79 E HA -0.142 4.209 4.350 0.001 0.000 0.278 79 E C -0.712 175.867 176.600 -0.035 0.000 1.009 79 E CA 0.522 56.852 56.400 -0.116 0.000 0.856 79 E CB -2.457 27.179 29.700 -0.107 0.000 1.428 79 E HN 0.554 nan 8.360 nan 0.000 0.423 80 T N 1.371 115.915 114.554 -0.017 0.000 2.916 80 T HA 0.112 4.462 4.350 0.001 0.000 0.303 80 T C 0.546 175.278 174.700 0.054 0.000 1.025 80 T CA 0.136 62.244 62.100 0.014 0.000 1.142 80 T CB 0.784 69.661 68.868 0.014 0.000 0.947 80 T HN 0.064 nan 8.240 nan 0.000 0.544 81 K N 2.666 123.095 120.400 0.049 0.000 2.298 81 K HA 0.320 4.640 4.320 0.001 0.000 0.280 81 K C -0.053 176.590 176.600 0.073 0.000 1.032 81 K CA -0.201 56.128 56.287 0.070 0.000 0.958 81 K CB 0.684 33.209 32.500 0.042 0.000 0.978 81 K HN 0.510 nan 8.250 nan 0.000 0.472 82 I N 2.499 123.131 120.570 0.104 0.000 2.353 82 I HA -0.018 4.152 4.170 0.001 0.000 0.293 82 I C 0.908 177.021 176.117 -0.007 0.000 0.992 82 I CA -0.098 61.244 61.300 0.070 0.000 1.268 82 I CB 1.507 39.595 38.000 0.147 0.000 1.387 82 I HN 0.755 nan 8.210 nan 0.000 0.478 83 D N 5.391 125.781 120.400 -0.017 0.000 2.278 83 D HA 0.077 4.717 4.640 0.001 0.000 0.228 83 D C 0.298 176.563 176.300 -0.059 0.000 1.020 83 D CA 1.393 55.372 54.000 -0.035 0.000 0.922 83 D CB 0.513 41.299 40.800 -0.023 0.000 1.051 83 D HN 0.361 nan 8.370 nan 0.000 0.452 84 K N -0.751 119.616 120.400 -0.055 0.000 2.281 84 K HA 0.639 4.959 4.320 0.001 0.000 0.242 84 K C -1.222 175.323 176.600 -0.091 0.000 0.971 84 K CA -0.850 55.396 56.287 -0.068 0.000 0.834 84 K CB 2.251 34.715 32.500 -0.059 0.000 1.181 84 K HN -0.003 nan 8.250 nan 0.000 0.435 85 L N 1.037 122.188 121.223 -0.121 0.000 2.409 85 L HA 0.332 4.672 4.340 0.001 0.000 0.272 85 L C -1.003 175.748 176.870 -0.198 0.000 0.980 85 L CA -0.604 54.113 54.840 -0.204 0.000 0.826 85 L CB 1.793 43.614 42.059 -0.397 0.000 1.268 85 L HN 0.674 nan 8.230 nan 0.000 0.407 86 c N 5.629 124.093 118.600 -0.226 0.000 2.281 86 c HA 0.779 5.350 4.570 0.001 0.000 0.336 86 c C 0.331 174.205 174.090 -0.360 0.000 1.217 86 c CA -0.518 55.659 56.329 -0.254 0.000 1.730 86 c CB -0.853 41.494 42.510 -0.271 0.000 2.338 86 c HN 0.646 nan 8.230 nan 0.000 0.521 87 V N 4.444 124.189 119.914 -0.281 0.000 2.919 87 V HA 0.707 4.828 4.120 0.001 0.000 0.316 87 V C -0.567 175.419 176.094 -0.180 0.000 1.077 87 V CA -0.974 61.173 62.300 -0.255 0.000 0.977 87 V CB 1.550 33.260 31.823 -0.187 0.000 1.039 87 V HN 0.872 nan 8.190 nan 0.000 0.441 88 W N 3.103 124.424 121.300 0.035 0.000 2.338 88 W HA 0.366 5.027 4.660 0.000 0.000 0.307 88 W C 0.343 176.920 176.519 0.097 0.000 1.167 88 W CA -0.255 57.124 57.345 0.057 0.000 1.208 88 W CB 1.441 30.925 29.460 0.039 0.000 1.228 88 W HN 0.991 nan 8.180 nan 0.000 0.499 89 N N 1.332 120.212 118.700 0.300 0.000 2.251 89 N HA -0.126 4.614 4.740 0.001 0.000 0.217 89 N C 0.239 175.861 175.510 0.186 0.000 1.124 89 N CA -0.035 53.156 53.050 0.235 0.000 0.843 89 N CB -0.476 38.136 38.487 0.208 0.000 1.024 89 N HN 0.262 nan 8.380 nan 0.000 0.501 90 N N 0.202 119.017 118.700 0.193 0.000 2.279 90 N HA 0.074 4.814 4.740 0.001 0.000 0.226 90 N C -0.590 174.972 175.510 0.088 0.000 1.126 90 N CA -0.033 53.089 53.050 0.119 0.000 0.846 90 N CB 0.363 38.907 38.487 0.095 0.000 1.050 90 N HN -0.022 nan 8.380 nan 0.000 0.502 91 K N -0.278 120.193 120.400 0.119 0.000 2.509 91 K HA 0.505 4.826 4.320 0.001 0.000 0.266 91 K C -1.029 175.631 176.600 0.100 0.000 0.987 91 K CA -0.382 55.960 56.287 0.091 0.000 0.868 91 K CB 1.816 34.376 32.500 0.101 0.000 1.421 91 K HN -0.047 nan 8.250 nan 0.000 0.444 92 T N 2.625 117.219 114.554 0.068 0.000 3.031 92 T HA 0.396 4.746 4.350 0.001 0.000 0.305 92 T C -2.463 172.257 174.700 0.033 0.000 0.985 92 T CA -1.141 60.990 62.100 0.052 0.000 1.008 92 T CB 1.719 70.606 68.868 0.033 0.000 1.005 92 T HN 0.337 nan 8.240 nan 0.000 0.444 93 P HA 0.278 nan 4.420 nan 0.000 0.274 93 P C -0.098 177.275 177.300 0.122 0.000 1.246 93 P CA -0.650 62.469 63.100 0.032 0.000 0.795 93 P CB 0.594 32.277 31.700 -0.027 0.000 1.006 94 N N -0.528 118.284 118.700 0.187 0.000 2.395 94 N HA 0.116 4.857 4.740 0.001 0.000 0.246 94 N C 0.050 175.783 175.510 0.372 0.000 1.246 94 N CA 0.194 53.436 53.050 0.320 0.000 0.879 94 N CB 0.242 38.987 38.487 0.431 0.000 1.098 94 N HN 0.350 nan 8.380 nan 0.000 0.444 95 S N 1.986 117.882 115.700 0.327 0.000 2.451 95 S HA 0.363 4.834 4.470 0.001 0.000 0.301 95 S C -0.138 174.624 174.600 0.271 0.000 1.116 95 S CA -0.886 57.508 58.200 0.323 0.000 1.093 95 S CB 0.380 63.790 63.200 0.350 0.000 1.017 95 S HN 0.326 nan 8.310 nan 0.000 0.482 96 I N 4.448 125.115 120.570 0.160 0.000 2.618 96 I HA 0.198 4.368 4.170 0.001 0.000 0.284 96 I C 1.178 177.285 176.117 -0.016 0.000 1.146 96 I CA -0.119 61.174 61.300 -0.012 0.000 1.425 96 I CB 0.973 38.966 38.000 -0.012 0.000 1.383 96 I HN 0.864 nan 8.210 nan 0.000 0.562 97 A N 5.204 127.807 122.820 -0.363 0.000 2.070 97 A HA 0.730 5.051 4.320 0.001 0.000 0.202 97 A C 0.733 178.116 177.584 -0.334 0.000 1.277 97 A CA 0.624 52.302 52.037 -0.599 0.000 0.872 97 A CB 0.374 18.483 19.000 -1.486 0.000 0.933 97 A HN 0.775 nan 8.150 nan 0.000 0.475 98 A N -0.401 122.248 122.820 -0.285 0.000 2.604 98 A HA 0.671 4.992 4.320 0.001 0.000 0.295 98 A C -0.875 176.624 177.584 -0.143 0.000 1.067 98 A CA -0.148 51.781 52.037 -0.180 0.000 0.683 98 A CB 0.645 19.537 19.000 -0.180 0.000 1.281 98 A HN 1.007 nan 8.150 nan 0.000 0.407 99 I N -1.374 119.144 120.570 -0.087 0.000 3.074 99 I HA 0.944 5.115 4.170 0.001 0.000 0.310 99 I C -0.460 175.632 176.117 -0.042 0.000 1.153 99 I CA -0.727 60.536 61.300 -0.062 0.000 0.993 99 I CB 2.465 40.455 38.000 -0.018 0.000 1.237 99 I HN 0.912 nan 8.210 nan 0.000 0.443 100 S N 3.169 118.850 115.700 -0.031 0.000 2.546 100 S HA 0.829 5.300 4.470 0.001 0.000 0.274 100 S C -1.008 173.588 174.600 -0.007 0.000 1.121 100 S CA -0.821 57.366 58.200 -0.021 0.000 0.887 100 S CB 2.051 65.234 63.200 -0.028 0.000 1.094 100 S HN 0.746 nan 8.310 nan 0.000 0.474 101 M N 2.016 121.615 119.600 -0.002 0.000 2.446 101 M HA 0.592 5.073 4.480 0.001 0.000 0.294 101 M C -1.057 175.244 176.300 0.001 0.000 1.158 101 M CA -0.273 55.031 55.300 0.007 0.000 0.899 101 M CB 2.701 35.311 32.600 0.016 0.000 1.687 101 M HN 0.881 nan 8.290 nan 0.000 0.455 102 K N 2.055 122.455 120.400 0.001 0.000 2.525 102 K HA 0.480 4.800 4.320 0.001 0.000 0.254 102 K C -1.354 175.246 176.600 0.001 0.000 0.934 102 K CA -0.659 55.628 56.287 -0.001 0.000 0.802 102 K CB 1.778 34.275 32.500 -0.006 0.000 1.295 102 K HN 0.741 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.700 118.700 -0.000 0.000 1.763 103 N HA 0.000 4.741 4.740 0.001 0.000 0.220 103 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667