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 1ar2_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPDIQMTQSP SSLSASVGDR VTITVQASQD IIKHLNWYQQ TPGKAPKLLI DATA SEQUENCE YEASNLQAGV PSRFSGSGSG TDYTFTISSL QPEDIATYYC QQYQSLPYTF DATA SEQUENCE GQGTKLQIT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.707 174.700 0.011 0.000 1.109 1 T CA 0.000 62.106 62.100 0.011 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.411 nan 4.420 nan 0.000 0.271 2 P C -1.241 176.071 177.300 0.019 0.000 1.216 2 P CA -0.071 63.037 63.100 0.014 0.000 0.776 2 P CB 0.256 31.965 31.700 0.015 0.000 0.881 3 D N 2.036 122.447 120.400 0.018 0.000 2.648 3 D HA -0.046 4.592 4.640 -0.002 0.000 0.229 3 D C 0.696 177.016 176.300 0.033 0.000 1.119 3 D CA 0.470 54.486 54.000 0.026 0.000 0.850 3 D CB 0.222 41.036 40.800 0.024 0.000 1.169 3 D HN 0.338 nan 8.370 nan 0.000 0.489 4 I N 2.711 123.306 120.570 0.041 0.000 2.671 4 I HA -0.146 4.023 4.170 -0.002 0.000 0.285 4 I C 1.151 177.290 176.117 0.037 0.000 1.148 4 I CA 0.302 61.624 61.300 0.038 0.000 1.386 4 I CB 0.017 38.040 38.000 0.038 0.000 1.406 4 I HN 0.004 nan 8.210 nan 0.000 0.540 5 Q N 7.628 127.449 119.800 0.035 0.000 2.293 5 Q HA 0.420 4.759 4.340 -0.002 0.000 0.251 5 Q C -0.531 175.491 176.000 0.037 0.000 0.930 5 Q CA -0.084 55.741 55.803 0.038 0.000 0.893 5 Q CB 2.007 30.767 28.738 0.037 0.000 1.215 5 Q HN 0.535 nan 8.270 nan 0.000 0.425 6 M N 2.015 121.640 119.600 0.041 0.000 2.190 6 M HA 0.278 4.756 4.480 -0.002 0.000 0.312 6 M C -0.786 175.546 176.300 0.054 0.000 0.990 6 M CA -0.411 54.910 55.300 0.034 0.000 0.927 6 M CB 1.895 34.498 32.600 0.005 0.000 1.571 6 M HN 0.387 nan 8.290 nan 0.000 0.427 7 T N 3.363 117.953 114.554 0.060 0.000 2.770 7 T HA 0.357 4.706 4.350 -0.002 0.000 0.297 7 T C -0.152 174.607 174.700 0.098 0.000 0.997 7 T CA -0.309 61.835 62.100 0.075 0.000 0.949 7 T CB 1.060 69.967 68.868 0.066 0.000 0.941 7 T HN 0.516 nan 8.240 nan 0.000 0.457 8 Q N 1.917 121.785 119.800 0.113 0.000 2.274 8 Q HA 0.671 5.009 4.340 -0.002 0.000 0.260 8 Q C -0.918 175.168 176.000 0.144 0.000 0.974 8 Q CA -0.505 55.391 55.803 0.154 0.000 0.876 8 Q CB 1.642 30.483 28.738 0.172 0.000 1.297 8 Q HN 0.611 nan 8.270 nan 0.000 0.446 9 S N 2.725 118.521 115.700 0.160 0.000 2.541 9 S HA 0.641 5.110 4.470 -0.002 0.000 0.271 9 S C -2.713 171.961 174.600 0.124 0.000 1.133 9 S CA -1.195 57.078 58.200 0.121 0.000 0.876 9 S CB 1.652 64.908 63.200 0.095 0.000 1.105 9 S HN 0.450 nan 8.310 nan 0.000 0.470 10 P HA 0.351 nan 4.420 nan 0.000 0.278 10 P C 0.003 177.352 177.300 0.082 0.000 1.266 10 P CA -0.477 62.667 63.100 0.074 0.000 0.807 10 P CB 0.615 32.346 31.700 0.052 0.000 1.094 11 S N -1.149 114.593 115.700 0.071 0.000 2.515 11 S HA 0.074 4.543 4.470 -0.002 0.000 0.231 11 S C 0.862 175.498 174.600 0.060 0.000 0.987 11 S CA 0.612 58.854 58.200 0.070 0.000 0.936 11 S CB -0.519 62.719 63.200 0.062 0.000 0.766 11 S HN 0.796 nan 8.310 nan 0.000 0.528 12 S N 0.054 115.787 115.700 0.054 0.000 2.669 12 S HA 0.481 4.950 4.470 -0.002 0.000 0.304 12 S C -1.509 173.114 174.600 0.039 0.000 1.021 12 S CA -1.116 57.113 58.200 0.048 0.000 0.854 12 S CB 0.132 63.357 63.200 0.043 0.000 1.048 12 S HN 0.485 nan 8.310 nan 0.000 0.452 13 L N 0.801 122.045 121.223 0.036 0.000 2.403 13 L HA 1.043 5.382 4.340 -0.002 0.000 0.253 13 L C -0.857 176.026 176.870 0.021 0.000 1.045 13 L CA -0.474 54.379 54.840 0.023 0.000 0.845 13 L CB 1.773 43.839 42.059 0.012 0.000 1.447 13 L HN 0.527 nan 8.230 nan 0.000 0.411 14 S N 0.349 116.056 115.700 0.011 0.000 2.594 14 S HA 0.965 5.434 4.470 -0.002 0.000 0.296 14 S C -0.611 173.987 174.600 -0.002 0.000 1.124 14 S CA 0.054 58.259 58.200 0.009 0.000 1.011 14 S CB 1.562 64.768 63.200 0.011 0.000 1.016 14 S HN 1.134 nan 8.310 nan 0.000 0.485 15 A N 2.383 125.200 122.820 -0.006 0.000 2.524 15 A HA 0.951 5.269 4.320 -0.002 0.000 0.289 15 A C -0.791 176.784 177.584 -0.015 0.000 1.248 15 A CA -0.673 51.354 52.037 -0.018 0.000 0.712 15 A CB 1.297 20.277 19.000 -0.034 0.000 1.312 15 A HN 0.611 nan 8.150 nan 0.000 0.441 16 S N -1.008 114.678 115.700 -0.023 0.000 2.638 16 S HA 0.576 5.045 4.470 -0.002 0.000 0.302 16 S C -0.475 174.109 174.600 -0.027 0.000 1.096 16 S CA -0.525 57.663 58.200 -0.019 0.000 0.953 16 S CB 1.663 64.853 63.200 -0.017 0.000 1.107 16 S HN 0.782 nan 8.310 nan 0.000 0.503 17 V N 2.119 122.021 119.914 -0.021 0.000 2.557 17 V HA 0.382 4.501 4.120 -0.002 0.000 0.301 17 V C 1.461 177.532 176.094 -0.037 0.000 1.026 17 V CA 1.582 63.866 62.300 -0.027 0.000 1.137 17 V CB -0.131 31.682 31.823 -0.017 0.000 0.917 17 V HN 1.322 nan 8.190 nan 0.000 0.484 18 G N 3.799 112.568 108.800 -0.052 0.000 2.213 18 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.226 18 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.226 18 G C -0.132 174.727 174.900 -0.069 0.000 0.992 18 G CA -0.019 45.046 45.100 -0.059 0.000 0.632 18 G HN 0.705 nan 8.290 nan 0.000 0.511 19 D N 0.437 120.796 120.400 -0.068 0.000 2.399 19 D HA 0.443 5.082 4.640 -0.002 0.000 0.241 19 D C 0.774 177.013 176.300 -0.103 0.000 1.133 19 D CA -0.053 53.903 54.000 -0.074 0.000 0.890 19 D CB 0.493 41.255 40.800 -0.063 0.000 1.201 19 D HN 0.106 nan 8.370 nan 0.000 0.432 20 R N 1.784 122.223 120.500 -0.102 0.000 2.210 20 R HA 0.285 4.624 4.340 -0.002 0.000 0.338 20 R C -1.419 174.798 176.300 -0.139 0.000 1.062 20 R CA -0.430 55.592 56.100 -0.130 0.000 0.902 20 R CB 0.177 30.410 30.300 -0.111 0.000 1.050 20 R HN 0.202 nan 8.270 nan 0.000 0.461 21 V N 3.856 123.658 119.914 -0.187 0.000 2.435 21 V HA 0.345 4.464 4.120 -0.002 0.000 0.290 21 V C 0.407 176.360 176.094 -0.236 0.000 1.030 21 V CA -0.498 61.689 62.300 -0.188 0.000 0.881 21 V CB 1.813 33.512 31.823 -0.206 0.000 0.983 21 V HN 0.825 nan 8.190 nan 0.000 0.445 22 T N 4.968 119.421 114.554 -0.167 0.000 2.881 22 T HA 0.763 5.111 4.350 -0.002 0.000 0.290 22 T C -1.037 173.617 174.700 -0.076 0.000 1.000 22 T CA -0.444 61.556 62.100 -0.167 0.000 0.978 22 T CB 1.131 69.923 68.868 -0.126 0.000 0.997 22 T HN 0.355 nan 8.240 nan 0.000 0.443 23 I N 3.435 123.979 120.570 -0.043 0.000 2.465 23 I HA 0.511 4.680 4.170 -0.002 0.000 0.291 23 I C 0.344 176.548 176.117 0.144 0.000 1.014 23 I CA -0.692 60.655 61.300 0.079 0.000 1.093 23 I CB 2.377 40.474 38.000 0.161 0.000 1.267 23 I HN 0.814 nan 8.210 nan 0.000 0.431 24 T N 5.243 119.920 114.554 0.205 0.000 2.932 24 T HA 0.762 5.111 4.350 -0.002 0.000 0.289 24 T C -1.433 173.469 174.700 0.337 0.000 1.039 24 T CA -0.603 61.657 62.100 0.266 0.000 1.024 24 T CB 1.922 70.882 68.868 0.152 0.000 1.090 24 T HN 0.369 nan 8.240 nan 0.000 0.496 25 V N 3.407 123.535 119.914 0.358 0.000 2.808 25 V HA 0.577 4.696 4.120 -0.002 0.000 0.308 25 V C -1.116 175.094 176.094 0.192 0.000 1.099 25 V CA -0.606 61.848 62.300 0.257 0.000 0.920 25 V CB 1.998 33.939 31.823 0.197 0.000 1.014 25 V HN 1.056 nan 8.190 nan 0.000 0.425 26 Q N 3.540 123.416 119.800 0.127 0.000 2.274 26 Q HA 0.797 5.136 4.340 -0.002 0.000 0.260 26 Q C -0.624 175.428 176.000 0.087 0.000 0.974 26 Q CA -0.529 55.330 55.803 0.094 0.000 0.876 26 Q CB 2.020 30.795 28.738 0.062 0.000 1.297 26 Q HN 1.019 nan 8.270 nan 0.000 0.446 27 A N 1.691 124.565 122.820 0.091 0.000 2.317 27 A HA 0.292 4.611 4.320 -0.002 0.000 0.327 27 A C 0.820 178.435 177.584 0.052 0.000 1.178 27 A CA -0.109 51.972 52.037 0.075 0.000 0.817 27 A CB 1.229 20.294 19.000 0.108 0.000 1.189 27 A HN 0.935 nan 8.150 nan 0.000 0.489 28 S N 2.079 117.804 115.700 0.041 0.000 2.402 28 S HA -0.166 4.303 4.470 -0.002 0.000 0.233 28 S C 0.694 175.313 174.600 0.032 0.000 1.030 28 S CA 1.967 60.187 58.200 0.034 0.000 1.003 28 S CB -0.352 62.867 63.200 0.032 0.000 0.813 28 S HN 0.789 nan 8.310 nan 0.000 0.477 29 Q N -0.312 119.510 119.800 0.037 0.000 2.683 29 Q HA 0.405 4.744 4.340 -0.002 0.000 0.302 29 Q C -1.706 174.322 176.000 0.047 0.000 1.042 29 Q CA -0.995 54.829 55.803 0.036 0.000 0.773 29 Q CB 0.475 29.234 28.738 0.034 0.000 1.508 29 Q HN 0.120 nan 8.270 nan 0.000 0.459 30 D N 2.227 122.652 120.400 0.041 0.000 2.367 30 D HA 0.014 4.652 4.640 -0.002 0.000 0.255 30 D C 0.686 177.022 176.300 0.060 0.000 1.300 30 D CA -0.073 53.959 54.000 0.052 0.000 0.959 30 D CB 0.277 41.097 40.800 0.033 0.000 1.064 30 D HN 0.635 nan 8.370 nan 0.000 0.509 31 I N 1.994 122.609 120.570 0.076 0.000 3.646 31 I HA 0.062 4.231 4.170 -0.002 0.000 0.301 31 I C 0.730 176.819 176.117 -0.047 0.000 1.276 31 I CA -0.201 61.107 61.300 0.012 0.000 1.254 31 I CB -0.778 37.183 38.000 -0.065 0.000 1.020 31 I HN 0.336 nan 8.210 nan 0.000 0.473 32 I N 0.232 120.804 120.570 0.004 0.000 7.190 32 I HA -0.415 3.753 4.170 -0.002 0.000 0.127 32 I C 0.851 176.793 176.117 -0.292 0.000 1.500 32 I CA 0.935 62.178 61.300 -0.095 0.000 2.399 32 I CB -0.981 36.935 38.000 -0.140 0.000 2.977 32 I HN 0.208 nan 8.210 nan 0.000 0.271 33 K N 1.305 121.379 120.400 -0.543 0.000 2.546 33 K HA 0.073 4.392 4.320 -0.002 0.000 0.198 33 K C 0.158 176.319 176.600 -0.731 0.000 1.028 33 K CA 0.560 56.546 56.287 -0.501 0.000 1.150 33 K CB -0.657 31.672 32.500 -0.285 0.000 0.876 33 K HN 0.393 nan 8.250 nan 0.000 0.508 34 H N 1.023 119.750 119.070 -0.572 0.000 3.195 34 H HA 0.146 4.701 4.556 -0.002 0.000 0.241 34 H C -0.428 174.105 175.328 -1.324 0.000 1.823 34 H CA -0.314 54.986 56.048 -1.246 0.000 1.466 34 H CB -0.669 28.465 29.762 -1.046 0.000 1.819 34 H HN -0.025 nan 8.280 nan 0.000 0.575 35 L N 2.522 123.223 121.223 -0.870 0.000 2.441 35 L HA 0.316 4.655 4.340 -0.002 0.000 0.270 35 L C -0.831 175.862 176.870 -0.296 0.000 0.973 35 L CA -0.458 54.005 54.840 -0.628 0.000 0.842 35 L CB 1.514 43.094 42.059 -0.798 0.000 1.239 35 L HN 0.163 nan 8.230 nan 0.000 0.406 36 N N 4.464 123.050 118.700 -0.190 0.000 2.426 36 N HA 0.372 5.110 4.740 -0.002 0.000 0.257 36 N C -1.656 173.604 175.510 -0.418 0.000 1.002 36 N CA -0.281 52.638 53.050 -0.218 0.000 0.942 36 N CB 0.732 39.054 38.487 -0.275 0.000 1.112 36 N HN 0.479 nan 8.380 nan 0.000 0.499 37 W N 2.759 123.890 121.300 -0.282 0.000 2.338 37 W HA 0.334 4.993 4.660 -0.003 0.000 0.307 37 W C -0.473 175.851 176.519 -0.326 0.000 1.167 37 W CA -0.401 56.800 57.345 -0.240 0.000 1.208 37 W CB 0.471 29.811 29.460 -0.200 0.000 1.228 37 W HN 0.413 nan 8.180 nan 0.000 0.499 38 Y N 1.518 121.929 120.300 0.184 0.000 2.487 38 Y HA 0.326 4.875 4.550 -0.002 0.000 0.337 38 Y C 0.272 176.198 175.900 0.045 0.000 1.076 38 Y CA -1.202 56.978 58.100 0.133 0.000 1.115 38 Y CB 1.741 40.324 38.460 0.205 0.000 1.235 38 Y HN 0.314 nan 8.280 nan 0.000 0.468 39 Q N 2.477 122.334 119.800 0.095 0.000 2.306 39 Q HA 0.459 4.798 4.340 -0.002 0.000 0.265 39 Q C -1.544 174.413 176.000 -0.072 0.000 1.022 39 Q CA -1.001 54.663 55.803 -0.231 0.000 0.853 39 Q CB 2.064 30.600 28.738 -0.337 0.000 1.327 39 Q HN 0.801 nan 8.270 nan 0.000 0.449 40 Q N 2.210 121.924 119.800 -0.144 0.000 2.374 40 Q HA 0.256 4.595 4.340 -0.002 0.000 0.250 40 Q C -1.278 174.698 176.000 -0.039 0.000 0.918 40 Q CA -0.541 55.258 55.803 -0.007 0.000 0.778 40 Q CB 1.660 30.483 28.738 0.141 0.000 1.328 40 Q HN 0.786 nan 8.270 nan 0.000 0.445 41 T N 1.861 116.401 114.554 -0.023 0.000 2.860 41 T HA 0.435 4.784 4.350 -0.002 0.000 0.299 41 T C -1.997 172.711 174.700 0.013 0.000 1.045 41 T CA -1.130 60.969 62.100 -0.001 0.000 1.071 41 T CB 0.492 69.369 68.868 0.014 0.000 0.985 41 T HN 0.523 nan 8.240 nan 0.000 0.537 42 P HA 0.207 nan 4.420 nan 0.000 0.263 42 P C 0.885 178.194 177.300 0.014 0.000 1.195 42 P CA 0.765 63.877 63.100 0.020 0.000 0.762 42 P CB 0.101 31.815 31.700 0.023 0.000 0.799 43 G N 1.997 110.803 108.800 0.010 0.000 2.160 43 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.251 43 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.251 43 G C -0.157 174.744 174.900 0.001 0.000 1.008 43 G CA -0.055 45.047 45.100 0.003 0.000 0.724 43 G HN 0.589 nan 8.290 nan 0.000 0.514 44 K N -0.326 120.075 120.400 0.002 0.000 2.427 44 K HA 0.773 5.091 4.320 -0.002 0.000 0.252 44 K C 0.411 177.008 176.600 -0.006 0.000 0.931 44 K CA -0.218 56.069 56.287 0.000 0.000 0.793 44 K CB 1.856 34.360 32.500 0.007 0.000 1.211 44 K HN 0.836 nan 8.250 nan 0.000 0.426 45 A N 3.994 126.806 122.820 -0.014 0.000 2.555 45 A HA 0.197 4.515 4.320 -0.002 0.000 0.233 45 A C -1.779 175.799 177.584 -0.010 0.000 1.060 45 A CA -0.411 51.609 52.037 -0.028 0.000 0.759 45 A CB -0.855 18.128 19.000 -0.029 0.000 0.995 45 A HN 0.460 nan 8.150 nan 0.000 0.506 46 P HA 0.104 nan 4.420 nan 0.000 0.267 46 P C -0.741 176.621 177.300 0.103 0.000 1.200 46 P CA 0.036 63.150 63.100 0.023 0.000 0.772 46 P CB 0.509 32.145 31.700 -0.108 0.000 0.855 47 K N 3.268 123.770 120.400 0.170 0.000 2.464 47 K HA 0.242 4.560 4.320 -0.002 0.000 0.252 47 K C -0.480 176.255 176.600 0.224 0.000 1.000 47 K CA -1.059 55.322 56.287 0.157 0.000 0.951 47 K CB 0.506 33.035 32.500 0.048 0.000 1.183 47 K HN 0.356 nan 8.250 nan 0.000 0.445 48 L N 5.977 127.364 121.223 0.274 0.000 2.562 48 L HA 0.014 4.353 4.340 -0.002 0.000 0.271 48 L C 0.510 177.355 176.870 -0.042 0.000 1.167 48 L CA 0.577 55.410 54.840 -0.012 0.000 0.917 48 L CB 0.319 42.313 42.059 -0.108 0.000 1.187 48 L HN 0.757 nan 8.230 nan 0.000 0.482 49 L N 5.445 126.628 121.223 -0.068 0.000 2.286 49 L HA 0.281 4.620 4.340 -0.002 0.000 0.203 49 L C 0.438 177.344 176.870 0.059 0.000 1.068 49 L CA 0.344 55.153 54.840 -0.053 0.000 0.811 49 L CB -0.070 41.906 42.059 -0.139 0.000 0.989 49 L HN 0.487 nan 8.230 nan 0.000 0.467 50 I N -0.839 119.792 120.570 0.101 0.000 2.647 50 I HA 0.298 4.466 4.170 -0.002 0.000 0.295 50 I C -1.228 174.989 176.117 0.167 0.000 1.078 50 I CA -0.933 60.456 61.300 0.148 0.000 1.048 50 I CB 2.418 40.547 38.000 0.215 0.000 1.239 50 I HN -0.058 nan 8.210 nan 0.000 0.421 51 Y N 1.792 122.113 120.300 0.035 0.000 2.634 51 Y HA 0.563 5.112 4.550 -0.002 0.000 0.340 51 Y C 0.154 176.113 175.900 0.098 0.000 1.058 51 Y CA -1.455 56.677 58.100 0.053 0.000 1.081 51 Y CB 0.777 39.239 38.460 0.003 0.000 1.295 51 Y HN 0.558 nan 8.280 nan 0.000 0.487 52 E N 0.721 121.056 120.200 0.225 0.000 2.539 52 E HA -0.344 4.005 4.350 -0.002 0.000 0.253 52 E C 1.135 177.673 176.600 -0.104 0.000 1.145 52 E CA 1.329 57.755 56.400 0.043 0.000 0.738 52 E CB -1.591 28.128 29.700 0.032 0.000 1.308 52 E HN 1.631 nan 8.360 nan 0.000 0.409 53 A N -1.848 120.910 122.820 -0.103 0.000 4.414 53 A HA -0.411 3.907 4.320 -0.002 0.000 0.259 53 A C 1.648 179.280 177.584 0.081 0.000 0.774 53 A CA 3.158 55.174 52.037 -0.034 0.000 1.184 53 A CB -1.914 17.030 19.000 -0.094 0.000 1.070 53 A HN 1.118 nan 8.150 nan 0.000 0.747 54 S N -1.490 114.190 115.700 -0.033 0.000 2.661 54 S HA 0.210 4.679 4.470 -0.002 0.000 0.275 54 S C -0.089 174.434 174.600 -0.127 0.000 1.075 54 S CA 0.322 58.505 58.200 -0.030 0.000 1.251 54 S CB -0.292 62.901 63.200 -0.011 0.000 1.167 54 S HN 0.966 nan 8.310 nan 0.000 0.648 55 N N 3.245 121.743 118.700 -0.337 0.000 2.472 55 N HA 0.383 5.122 4.740 -0.002 0.000 0.277 55 N C -0.412 174.877 175.510 -0.368 0.000 1.081 55 N CA -0.547 52.247 53.050 -0.426 0.000 0.973 55 N CB 0.447 38.554 38.487 -0.634 0.000 1.105 55 N HN 0.164 nan 8.380 nan 0.000 0.470 56 L N 1.271 122.441 121.223 -0.088 0.000 2.461 56 L HA 0.050 4.389 4.340 -0.002 0.000 0.272 56 L C 1.358 178.343 176.870 0.190 0.000 1.197 56 L CA 0.243 55.113 54.840 0.051 0.000 0.836 56 L CB 0.487 42.587 42.059 0.068 0.000 1.105 56 L HN 0.603 nan 8.230 nan 0.000 0.477 57 Q N 1.346 121.268 119.800 0.202 0.000 2.418 57 Q HA 0.318 4.657 4.340 -0.002 0.000 0.178 57 Q C -0.430 175.644 176.000 0.123 0.000 1.141 57 Q CA -0.202 55.726 55.803 0.210 0.000 1.190 57 Q CB 0.711 29.509 28.738 0.100 0.000 1.658 57 Q HN 0.735 nan 8.270 nan 0.000 0.626 58 A N -1.379 121.483 122.820 0.069 0.000 2.292 58 A HA 0.554 4.872 4.320 -0.002 0.000 0.319 58 A C 0.623 178.232 177.584 0.041 0.000 1.206 58 A CA 0.479 52.548 52.037 0.052 0.000 0.835 58 A CB 0.631 19.651 19.000 0.033 0.000 1.164 58 A HN 0.797 nan 8.150 nan 0.000 0.505 59 G N 0.826 109.654 108.800 0.047 0.000 2.345 59 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.218 59 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.218 59 G C 0.644 175.581 174.900 0.061 0.000 1.058 59 G CA 0.370 45.498 45.100 0.046 0.000 0.632 59 G HN 2.240 nan 8.290 nan 0.000 0.508 60 V N 1.029 120.973 119.914 0.051 0.000 2.506 60 V HA 0.455 4.574 4.120 -0.002 0.000 0.296 60 V C -1.015 175.172 176.094 0.154 0.000 1.004 60 V CA -1.182 61.150 62.300 0.052 0.000 1.150 60 V CB -0.325 31.490 31.823 -0.014 0.000 0.911 60 V HN 0.312 nan 8.190 nan 0.000 0.476 61 P HA 0.105 nan 4.420 nan 0.000 0.269 61 P C 1.123 178.585 177.300 0.268 0.000 1.211 61 P CA 0.479 63.734 63.100 0.259 0.000 0.781 61 P CB 0.426 32.311 31.700 0.307 0.000 0.877 62 S N 0.978 116.758 115.700 0.133 0.000 2.447 62 S HA -0.165 4.304 4.470 -0.002 0.000 0.233 62 S C 1.822 176.440 174.600 0.031 0.000 1.006 62 S CA 0.535 58.783 58.200 0.079 0.000 0.957 62 S CB -0.605 62.613 63.200 0.030 0.000 0.773 62 S HN 0.366 nan 8.310 nan 0.000 0.507 63 R N 0.743 121.221 120.500 -0.035 0.000 2.162 63 R HA -0.137 4.202 4.340 -0.002 0.000 0.245 63 R C -0.133 175.977 176.300 -0.316 0.000 1.129 63 R CA 1.611 57.557 56.100 -0.256 0.000 0.940 63 R CB -0.529 29.464 30.300 -0.512 0.000 0.875 63 R HN 0.463 nan 8.270 nan 0.000 0.437 64 F N 0.164 120.055 119.950 -0.097 0.000 2.496 64 F HA 0.131 4.657 4.527 -0.002 0.000 0.344 64 F C 0.619 176.318 175.800 -0.170 0.000 1.155 64 F CA 0.171 58.066 58.000 -0.174 0.000 1.302 64 F CB 0.974 40.002 39.000 0.047 0.000 1.159 64 F HN 0.113 nan 8.300 nan 0.000 0.595 65 S N 0.241 115.877 115.700 -0.107 0.000 2.558 65 S HA 0.785 5.254 4.470 -0.002 0.000 0.277 65 S C -0.968 173.557 174.600 -0.126 0.000 1.143 65 S CA -0.618 57.533 58.200 -0.081 0.000 0.865 65 S CB 1.383 64.522 63.200 -0.102 0.000 1.102 65 S HN 1.146 nan 8.310 nan 0.000 0.454 66 G N 0.469 109.256 108.800 -0.022 0.000 2.662 66 G HA2 0.736 4.695 3.960 -0.002 0.000 0.302 66 G HA3 0.736 4.695 3.960 -0.002 0.000 0.302 66 G C -0.576 174.375 174.900 0.085 0.000 1.389 66 G CA -0.136 44.985 45.100 0.034 0.000 0.998 66 G HN 1.596 nan 8.290 nan 0.000 0.502 67 S N 0.469 116.249 115.700 0.133 0.000 2.851 67 S HA 0.986 5.454 4.470 -0.002 0.000 0.313 67 S C 0.207 174.955 174.600 0.247 0.000 1.163 67 S CA 0.328 58.611 58.200 0.137 0.000 0.850 67 S CB 1.643 64.873 63.200 0.049 0.000 1.245 67 S HN 2.660 nan 8.310 nan 0.000 0.558 68 G N -0.232 108.646 108.800 0.129 0.000 2.479 68 G HA2 0.404 4.363 3.960 -0.002 0.000 0.686 68 G HA3 0.404 4.363 3.960 -0.002 0.000 0.686 68 G C -0.722 174.094 174.900 -0.140 0.000 1.295 68 G CA -0.260 44.812 45.100 -0.046 0.000 0.922 68 G HN 1.898 nan 8.290 nan 0.000 0.582 69 S N -1.245 114.094 115.700 -0.602 0.000 2.615 69 S HA 0.910 5.378 4.470 -0.002 0.000 0.269 69 S C 1.176 175.473 174.600 -0.505 0.000 1.161 69 S CA 0.621 58.615 58.200 -0.343 0.000 0.817 69 S CB 1.126 64.250 63.200 -0.127 0.000 1.131 69 S HN 2.851 nan 8.310 nan 0.000 0.467 70 G N 1.943 110.686 108.800 -0.095 0.000 2.774 70 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.342 70 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.342 70 G C 1.122 176.033 174.900 0.018 0.000 1.185 70 G CA 2.577 47.659 45.100 -0.030 0.000 0.956 70 G HN 1.838 nan 8.290 nan 0.000 0.561 71 T N -2.575 111.916 114.554 -0.106 0.000 3.000 71 T HA 0.351 4.699 4.350 -0.002 0.000 0.248 71 T C 0.299 174.959 174.700 -0.067 0.000 1.034 71 T CA 1.177 63.279 62.100 0.003 0.000 1.060 71 T CB 0.413 69.279 68.868 -0.004 0.000 0.983 71 T HN 0.452 nan 8.240 nan 0.000 0.482 72 D N 1.060 121.256 120.400 -0.341 0.000 2.256 72 D HA 0.519 5.158 4.640 -0.002 0.000 0.240 72 D C -1.296 174.682 176.300 -0.538 0.000 1.062 72 D CA -0.318 53.532 54.000 -0.249 0.000 0.832 72 D CB 1.214 41.931 40.800 -0.138 0.000 1.135 72 D HN 0.356 nan 8.370 nan 0.000 0.484 73 Y N -0.196 120.174 120.300 0.117 0.000 2.545 73 Y HA 0.498 5.048 4.550 -0.000 0.000 0.348 73 Y C 0.243 176.324 175.900 0.302 0.000 1.002 73 Y CA -0.822 57.398 58.100 0.198 0.000 1.039 73 Y CB 2.370 40.969 38.460 0.231 0.000 1.271 73 Y HN 0.052 nan 8.280 nan 0.000 0.467 74 T N 2.012 116.814 114.554 0.413 0.000 2.881 74 T HA 0.438 4.787 4.350 -0.002 0.000 0.290 74 T C -1.628 173.111 174.700 0.065 0.000 1.000 74 T CA -0.617 61.621 62.100 0.230 0.000 0.978 74 T CB 1.191 70.104 68.868 0.075 0.000 0.997 74 T HN 0.422 nan 8.240 nan 0.000 0.443 75 F N 2.232 121.904 119.950 -0.464 0.000 2.444 75 F HA 0.660 5.186 4.527 -0.002 0.000 0.342 75 F C -0.461 175.062 175.800 -0.462 0.000 1.121 75 F CA -0.231 57.259 58.000 -0.850 0.000 0.997 75 F CB 1.479 39.303 39.000 -1.959 0.000 1.130 75 F HN 0.466 nan 8.300 nan 0.000 0.454 76 T N 7.717 121.681 114.554 -0.984 0.000 2.841 76 T HA 0.507 4.856 4.350 -0.002 0.000 0.285 76 T C -0.560 173.616 174.700 -0.874 0.000 0.991 76 T CA -0.408 61.240 62.100 -0.754 0.000 0.966 76 T CB 1.010 69.641 68.868 -0.395 0.000 0.962 76 T HN 0.460 nan 8.240 nan 0.000 0.438 77 I N 3.263 123.383 120.570 -0.749 0.000 2.306 77 I HA 0.186 4.354 4.170 -0.002 0.000 0.288 77 I C 1.725 177.591 176.117 -0.418 0.000 1.036 77 I CA -0.218 60.704 61.300 -0.630 0.000 1.221 77 I CB 1.498 39.155 38.000 -0.572 0.000 1.385 77 I HN 0.741 nan 8.210 nan 0.000 0.472 78 S N 3.977 119.457 115.700 -0.367 0.000 2.368 78 S HA -0.245 4.224 4.470 -0.002 0.000 0.226 78 S C 1.801 176.272 174.600 -0.214 0.000 1.044 78 S CA 2.528 60.577 58.200 -0.250 0.000 1.062 78 S CB 0.034 63.109 63.200 -0.207 0.000 0.931 78 S HN 0.676 nan 8.310 nan 0.000 0.440 79 S N -1.080 114.481 115.700 -0.230 0.000 2.830 79 S HA 0.487 4.955 4.470 -0.002 0.000 0.249 79 S C -0.190 174.315 174.600 -0.158 0.000 1.084 79 S CA 0.285 58.384 58.200 -0.167 0.000 0.852 79 S CB -0.371 62.748 63.200 -0.135 0.000 0.802 79 S HN 1.050 nan 8.310 nan 0.000 0.481 80 L N 2.422 123.528 121.223 -0.195 0.000 1.990 80 L HA -0.071 4.268 4.340 -0.002 0.000 0.618 80 L C -1.087 175.732 176.870 -0.084 0.000 1.001 80 L CA 0.100 54.852 54.840 -0.148 0.000 1.310 80 L CB -0.510 41.481 42.059 -0.114 0.000 2.076 80 L HN 0.310 nan 8.230 nan 0.000 1.017 81 Q N 6.741 126.504 119.800 -0.061 0.000 2.221 81 Q HA 0.507 4.846 4.340 -0.002 0.000 0.242 81 Q C -1.723 174.292 176.000 0.025 0.000 0.940 81 Q CA -1.307 54.489 55.803 -0.012 0.000 0.896 81 Q CB 0.571 29.314 28.738 0.007 0.000 1.226 81 Q HN 0.427 nan 8.270 nan 0.000 0.463 82 P HA -0.156 nan 4.420 nan 0.000 0.220 82 P C 0.182 177.522 177.300 0.067 0.000 1.148 82 P CA 1.265 64.390 63.100 0.042 0.000 0.803 82 P CB 0.428 32.147 31.700 0.032 0.000 0.782 83 E N 0.190 120.436 120.200 0.077 0.000 2.204 83 E HA -0.148 4.201 4.350 -0.002 0.000 0.195 83 E C 1.505 178.199 176.600 0.157 0.000 0.990 83 E CA 0.918 57.381 56.400 0.105 0.000 0.821 83 E CB -0.778 28.989 29.700 0.112 0.000 0.750 83 E HN 0.252 nan 8.360 nan 0.000 0.477 84 D N 0.510 121.011 120.400 0.170 0.000 2.350 84 D HA -0.043 4.596 4.640 -0.002 0.000 0.216 84 D C 0.310 176.792 176.300 0.304 0.000 0.968 84 D CA 0.407 54.572 54.000 0.275 0.000 0.894 84 D CB -0.022 40.874 40.800 0.161 0.000 0.909 84 D HN 0.230 nan 8.370 nan 0.000 0.520 85 I N 1.419 122.103 120.570 0.190 0.000 2.671 85 I HA 0.076 4.245 4.170 -0.002 0.000 0.285 85 I C 0.619 176.848 176.117 0.187 0.000 1.148 85 I CA 0.172 61.579 61.300 0.178 0.000 1.386 85 I CB -0.039 38.026 38.000 0.107 0.000 1.406 85 I HN -0.069 nan 8.210 nan 0.000 0.540 86 A N 5.094 128.072 122.820 0.262 0.000 2.483 86 A HA 0.639 4.958 4.320 -0.002 0.000 0.306 86 A C -0.709 176.946 177.584 0.118 0.000 1.137 86 A CA -0.495 51.602 52.037 0.100 0.000 0.626 86 A CB 1.452 20.386 19.000 -0.111 0.000 1.352 86 A HN 0.380 nan 8.150 nan 0.000 0.508 87 T N 0.875 115.380 114.554 -0.081 0.000 2.771 87 T HA 0.623 4.972 4.350 -0.002 0.000 0.281 87 T C -1.661 172.846 174.700 -0.322 0.000 0.982 87 T CA 0.312 62.348 62.100 -0.107 0.000 0.978 87 T CB 0.061 68.824 68.868 -0.175 0.000 0.930 87 T HN 0.318 nan 8.240 nan 0.000 0.447 88 Y N 2.671 122.828 120.300 -0.238 0.000 2.341 88 Y HA 0.573 5.122 4.550 -0.002 0.000 0.337 88 Y C -0.324 175.455 175.900 -0.202 0.000 1.014 88 Y CA -0.878 57.129 58.100 -0.156 0.000 1.111 88 Y CB 0.926 39.322 38.460 -0.108 0.000 1.194 88 Y HN 0.569 nan 8.280 nan 0.000 0.462 89 Y N 1.137 121.624 120.300 0.312 0.000 2.630 89 Y HA 0.680 5.229 4.550 -0.002 0.000 0.337 89 Y C 0.022 176.037 175.900 0.191 0.000 1.051 89 Y CA -1.475 56.819 58.100 0.323 0.000 1.121 89 Y CB 1.736 40.489 38.460 0.488 0.000 1.299 89 Y HN 0.740 nan 8.280 nan 0.000 0.498 90 C N 0.625 119.991 119.300 0.110 0.000 2.994 90 C HA 0.851 5.309 4.460 -0.002 0.000 0.305 90 C C -1.333 173.373 174.990 -0.474 0.000 1.251 90 C CA -0.617 58.123 59.018 -0.463 0.000 1.478 90 C CB 1.483 28.557 27.740 -1.110 0.000 1.922 90 C HN 0.940 nan 8.230 nan 0.000 0.472 91 Q N 1.875 121.359 119.800 -0.526 0.000 2.284 91 Q HA 0.525 4.864 4.340 -0.002 0.000 0.269 91 Q C -1.286 174.528 176.000 -0.310 0.000 1.026 91 Q CA -0.157 55.366 55.803 -0.466 0.000 0.831 91 Q CB 2.025 30.373 28.738 -0.649 0.000 1.322 91 Q HN 0.921 nan 8.270 nan 0.000 0.419 92 Q N 2.239 121.905 119.800 -0.224 0.000 2.314 92 Q HA 0.228 4.567 4.340 -0.002 0.000 0.258 92 Q C -0.793 175.121 176.000 -0.144 0.000 0.954 92 Q CA 0.068 55.733 55.803 -0.230 0.000 0.890 92 Q CB 0.266 28.925 28.738 -0.132 0.000 1.210 92 Q HN 0.728 nan 8.270 nan 0.000 0.410 93 Y N -0.310 119.809 120.300 -0.302 0.000 2.660 93 Y HA 0.341 4.890 4.550 -0.001 0.000 0.254 93 Y C 1.285 176.894 175.900 -0.486 0.000 1.176 93 Y CA -0.726 56.890 58.100 -0.805 0.000 1.195 93 Y CB 0.187 38.022 38.460 -1.041 0.000 1.190 93 Y HN 0.669 nan 8.280 nan 0.000 0.535 94 Q N 1.837 121.539 119.800 -0.163 0.000 2.291 94 Q HA -0.029 4.309 4.340 -0.002 0.000 0.205 94 Q C -0.031 176.029 176.000 0.099 0.000 0.970 94 Q CA 1.296 57.084 55.803 -0.025 0.000 0.876 94 Q CB 0.272 29.031 28.738 0.036 0.000 0.935 94 Q HN 0.457 nan 8.270 nan 0.000 0.455 95 S N -0.948 114.897 115.700 0.241 0.000 2.563 95 S HA 0.339 4.808 4.470 -0.002 0.000 0.279 95 S C -0.955 173.795 174.600 0.250 0.000 1.155 95 S CA -0.811 57.535 58.200 0.243 0.000 0.928 95 S CB 0.452 63.721 63.200 0.116 0.000 1.107 95 S HN 0.179 nan 8.310 nan 0.000 0.462 96 L N 4.123 125.379 121.223 0.056 0.000 2.490 96 L HA 0.335 4.674 4.340 -0.002 0.000 0.274 96 L C -1.855 174.959 176.870 -0.092 0.000 1.201 96 L CA -1.283 53.417 54.840 -0.233 0.000 0.869 96 L CB 0.000 41.892 42.059 -0.279 0.000 1.123 96 L HN 0.554 nan 8.230 nan 0.000 0.484 97 P HA 0.169 nan 4.420 nan 0.000 0.285 97 P C -1.201 176.075 177.300 -0.040 0.000 1.259 97 P CA -0.470 62.525 63.100 -0.176 0.000 0.794 97 P CB 0.359 32.007 31.700 -0.087 0.000 0.940 98 Y N 0.684 121.006 120.300 0.036 0.000 2.605 98 Y HA 0.214 4.762 4.550 -0.002 0.000 0.336 98 Y C 1.490 177.417 175.900 0.046 0.000 1.111 98 Y CA -0.490 57.634 58.100 0.041 0.000 1.422 98 Y CB -0.998 37.501 38.460 0.065 0.000 1.193 98 Y HN 0.265 nan 8.280 nan 0.000 0.526 99 T N 0.562 115.220 114.554 0.174 0.000 2.907 99 T HA 0.638 4.987 4.350 -0.002 0.000 0.284 99 T C -0.597 174.144 174.700 0.068 0.000 1.004 99 T CA -0.771 61.407 62.100 0.130 0.000 1.063 99 T CB 1.117 70.038 68.868 0.088 0.000 0.992 99 T HN 0.267 nan 8.240 nan 0.000 0.483 100 F N 0.617 120.574 119.950 0.011 0.000 2.399 100 F HA 0.618 5.144 4.527 -0.002 0.000 0.328 100 F C 1.229 177.046 175.800 0.028 0.000 1.084 100 F CA -0.151 57.848 58.000 -0.001 0.000 1.053 100 F CB 1.410 40.365 39.000 -0.076 0.000 1.209 100 F HN 0.959 nan 8.300 nan 0.000 0.502 101 G N 0.985 109.930 108.800 0.241 0.000 2.562 101 G HA2 0.169 4.127 3.960 -0.002 0.000 0.275 101 G HA3 0.169 4.127 3.960 -0.002 0.000 0.275 101 G C 0.456 175.553 174.900 0.328 0.000 1.196 101 G CA -0.394 44.836 45.100 0.217 0.000 0.908 101 G HN 0.778 nan 8.290 nan 0.000 0.524 102 Q N -0.045 119.896 119.800 0.236 0.000 2.181 102 Q HA 0.168 4.507 4.340 -0.002 0.000 0.205 102 Q C 1.005 177.188 176.000 0.304 0.000 0.980 102 Q CA 1.237 57.177 55.803 0.228 0.000 0.862 102 Q CB -0.322 28.505 28.738 0.148 0.000 0.905 102 Q HN 1.664 nan 8.270 nan 0.000 0.429 103 G N 0.113 109.074 108.800 0.269 0.000 2.907 103 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.686 103 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.686 103 G C -0.743 174.170 174.900 0.022 0.000 1.115 103 G CA -0.239 44.893 45.100 0.053 0.000 0.760 103 G HN 0.205 nan 8.290 nan 0.000 0.620 104 T N 2.526 117.093 114.554 0.022 0.000 2.767 104 T HA 0.601 4.950 4.350 -0.002 0.000 0.284 104 T C 0.328 175.070 174.700 0.071 0.000 0.973 104 T CA -0.522 61.625 62.100 0.077 0.000 0.996 104 T CB 1.244 70.192 68.868 0.134 0.000 0.927 104 T HN 0.701 nan 8.240 nan 0.000 0.456 105 K N 3.398 123.839 120.400 0.068 0.000 2.367 105 K HA 0.452 4.771 4.320 -0.002 0.000 0.263 105 K C -0.474 176.190 176.600 0.108 0.000 1.000 105 K CA -1.032 55.308 56.287 0.089 0.000 0.891 105 K CB 1.099 33.629 32.500 0.050 0.000 1.117 105 K HN 0.245 nan 8.250 nan 0.000 0.443 106 L N 2.789 124.115 121.223 0.172 0.000 2.483 106 L HA 0.092 4.431 4.340 -0.002 0.000 0.275 106 L C 0.095 177.022 176.870 0.095 0.000 1.220 106 L CA 1.035 55.948 54.840 0.122 0.000 0.833 106 L CB 0.662 42.829 42.059 0.181 0.000 1.102 106 L HN 0.942 nan 8.230 nan 0.000 0.490 107 Q N 2.278 122.114 119.800 0.060 0.000 2.479 107 Q HA 0.392 4.731 4.340 -0.002 0.000 0.276 107 Q C -1.900 174.119 176.000 0.032 0.000 0.989 107 Q CA -0.623 55.209 55.803 0.049 0.000 0.864 107 Q CB 2.102 30.864 28.738 0.041 0.000 1.444 107 Q HN 0.542 nan 8.270 nan 0.000 0.388 108 I N 2.511 123.099 120.570 0.029 0.000 2.607 108 I HA 0.492 4.661 4.170 -0.002 0.000 0.305 108 I C -0.007 176.119 176.117 0.015 0.000 0.995 108 I CA -0.230 61.082 61.300 0.019 0.000 1.148 108 I CB 2.159 40.171 38.000 0.021 0.000 1.323 108 I HN 0.906 nan 8.210 nan 0.000 0.461 109 T N 0.000 114.559 114.554 0.008 0.000 3.816 109 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 109 T CA 0.000 62.104 62.100 0.007 0.000 1.349 109 T CB 0.000 68.870 68.868 0.004 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658