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 2bx5_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 2.005 122.579 120.570 0.006 0.000 2.433 2 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 2 I C 0.048 176.161 176.117 -0.007 0.000 1.001 2 I CA -0.716 60.580 61.300 -0.006 0.000 1.119 2 I CB 2.053 40.040 38.000 -0.021 0.000 1.289 2 I HN 0.066 nan 8.210 nan 0.000 0.438 3 Q N 5.611 125.407 119.800 -0.006 0.000 2.274 3 Q HA 0.626 4.966 4.340 -0.000 0.000 0.260 3 Q C -1.076 174.924 176.000 -0.001 0.000 0.974 3 Q CA -0.667 55.138 55.803 0.003 0.000 0.876 3 Q CB 2.274 31.019 28.738 0.011 0.000 1.297 3 Q HN 0.398 nan 8.270 nan 0.000 0.446 4 M N 2.040 121.644 119.600 0.008 0.000 2.085 4 M HA 0.304 4.784 4.480 -0.000 0.000 0.309 4 M C -1.036 175.283 176.300 0.033 0.000 0.947 4 M CA -0.445 54.858 55.300 0.004 0.000 0.918 4 M CB 1.191 33.773 32.600 -0.029 0.000 1.504 4 M HN 0.466 nan 8.290 nan 0.000 0.420 5 T N 2.963 117.542 114.554 0.040 0.000 2.762 5 T HA 0.377 4.727 4.350 -0.000 0.000 0.303 5 T C 0.069 174.811 174.700 0.070 0.000 0.977 5 T CA -0.308 61.823 62.100 0.052 0.000 0.961 5 T CB 0.848 69.743 68.868 0.046 0.000 0.944 5 T HN 0.559 nan 8.240 nan 0.000 0.481 6 Q N 2.673 122.521 119.800 0.080 0.000 2.245 6 Q HA 0.611 4.951 4.340 -0.000 0.000 0.256 6 Q C -0.724 175.329 176.000 0.089 0.000 0.942 6 Q CA -0.663 55.204 55.803 0.108 0.000 0.896 6 Q CB 0.940 29.753 28.738 0.125 0.000 1.272 6 Q HN 0.758 nan 8.270 nan 0.000 0.442 7 S N 2.932 118.689 115.700 0.095 0.000 2.541 7 S HA 0.732 5.202 4.470 -0.000 0.000 0.271 7 S C -2.885 171.746 174.600 0.052 0.000 1.133 7 S CA -1.317 56.919 58.200 0.060 0.000 0.876 7 S CB 1.940 65.168 63.200 0.047 0.000 1.105 7 S HN 0.505 nan 8.310 nan 0.000 0.470 8 P HA 0.524 nan 4.420 nan 0.000 0.281 8 P C 0.283 177.588 177.300 0.009 0.000 1.281 8 P CA -0.663 62.443 63.100 0.010 0.000 0.811 8 P CB 0.922 32.617 31.700 -0.008 0.000 1.154 9 S N -1.044 114.659 115.700 0.005 0.000 2.387 9 S HA 0.069 4.539 4.470 -0.000 0.000 0.221 9 S C 0.758 175.348 174.600 -0.016 0.000 1.041 9 S CA 0.629 58.829 58.200 0.000 0.000 0.959 9 S CB -0.268 62.938 63.200 0.009 0.000 0.843 9 S HN 0.685 nan 8.310 nan 0.000 0.488 10 S N 0.500 116.190 115.700 -0.017 0.000 2.570 10 S HA 0.803 5.273 4.470 -0.000 0.000 0.286 10 S C -1.003 173.577 174.600 -0.032 0.000 1.099 10 S CA -0.882 57.300 58.200 -0.029 0.000 0.913 10 S CB 2.279 65.467 63.200 -0.019 0.000 1.085 10 S HN 0.384 nan 8.310 nan 0.000 0.480 11 L N 0.580 121.774 121.223 -0.048 0.000 2.641 11 L HA 0.683 5.023 4.340 -0.000 0.000 0.261 11 L C -1.510 175.326 176.870 -0.056 0.000 0.926 11 L CA -0.120 54.691 54.840 -0.049 0.000 0.917 11 L CB 1.786 43.809 42.059 -0.059 0.000 1.361 11 L HN 0.818 nan 8.230 nan 0.000 0.417 12 S N 2.916 118.596 115.700 -0.033 0.000 2.648 12 S HA 1.043 5.513 4.470 -0.000 0.000 0.305 12 S C -0.624 173.964 174.600 -0.021 0.000 1.094 12 S CA -0.238 57.950 58.200 -0.021 0.000 0.983 12 S CB 1.919 65.123 63.200 0.007 0.000 1.101 12 S HN 1.112 nan 8.310 nan 0.000 0.514 13 A N 1.109 123.921 122.820 -0.013 0.000 2.585 13 A HA 0.659 4.979 4.320 -0.000 0.000 0.299 13 A C -0.144 177.438 177.584 -0.003 0.000 1.047 13 A CA -0.674 51.352 52.037 -0.019 0.000 0.723 13 A CB 0.401 19.376 19.000 -0.041 0.000 1.275 13 A HN 0.981 nan 8.150 nan 0.000 0.408 14 S N 0.219 115.918 115.700 -0.003 0.000 2.552 14 S HA 0.731 5.201 4.470 -0.000 0.000 0.271 14 S C 0.244 174.845 174.600 0.002 0.000 1.168 14 S CA -0.342 57.863 58.200 0.009 0.000 1.026 14 S CB 0.320 63.525 63.200 0.008 0.000 1.120 14 S HN 1.377 nan 8.310 nan 0.000 0.514 15 V N 1.125 121.042 119.914 0.005 0.000 2.488 15 V HA 0.560 4.680 4.120 -0.000 0.000 0.277 15 V C 1.393 177.476 176.094 -0.018 0.000 1.046 15 V CA 0.743 63.042 62.300 -0.002 0.000 0.986 15 V CB -0.337 31.491 31.823 0.007 0.000 0.989 15 V HN 1.430 nan 8.190 nan 0.000 0.475 16 G N 3.414 112.193 108.800 -0.034 0.000 2.175 16 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 16 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 16 G C -0.012 174.855 174.900 -0.055 0.000 0.982 16 G CA -0.019 45.053 45.100 -0.045 0.000 0.641 16 G HN 0.628 nan 8.290 nan 0.000 0.527 17 D N -0.193 120.175 120.400 -0.054 0.000 2.383 17 D HA 0.448 5.088 4.640 -0.000 0.000 0.248 17 D C 0.694 176.942 176.300 -0.086 0.000 1.170 17 D CA -0.197 53.767 54.000 -0.060 0.000 0.977 17 D CB 0.777 41.547 40.800 -0.049 0.000 1.120 17 D HN 0.305 nan 8.370 nan 0.000 0.481 18 R N 0.315 120.764 120.500 -0.084 0.000 2.407 18 R HA 0.480 4.820 4.340 -0.000 0.000 0.303 18 R C -1.345 174.892 176.300 -0.106 0.000 0.981 18 R CA -0.619 55.419 56.100 -0.102 0.000 0.905 18 R CB 1.035 31.285 30.300 -0.084 0.000 1.099 18 R HN 0.129 nan 8.270 nan 0.000 0.459 19 V N 3.626 123.457 119.914 -0.138 0.000 2.409 19 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 19 V C -0.542 175.456 176.094 -0.159 0.000 1.020 19 V CA -0.444 61.768 62.300 -0.146 0.000 0.848 19 V CB 2.130 33.841 31.823 -0.187 0.000 0.990 19 V HN 0.837 nan 8.190 nan 0.000 0.430 20 T N 7.015 121.495 114.554 -0.124 0.000 2.771 20 T HA 0.678 5.028 4.350 -0.000 0.000 0.281 20 T C -0.420 174.216 174.700 -0.107 0.000 0.982 20 T CA -0.160 61.870 62.100 -0.118 0.000 0.978 20 T CB 0.962 69.784 68.868 -0.078 0.000 0.930 20 T HN 0.392 nan 8.240 nan 0.000 0.447 21 I N 3.526 124.015 120.570 -0.135 0.000 2.500 21 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 21 I C 0.036 176.179 176.117 0.044 0.000 1.063 21 I CA -0.629 60.616 61.300 -0.092 0.000 1.062 21 I CB 2.062 39.928 38.000 -0.224 0.000 1.223 21 I HN 0.693 nan 8.210 nan 0.000 0.435 22 T N 1.926 116.580 114.554 0.166 0.000 2.908 22 T HA 0.754 5.104 4.350 -0.000 0.000 0.290 22 T C -0.625 174.264 174.700 0.317 0.000 1.034 22 T CA -0.643 61.611 62.100 0.256 0.000 1.010 22 T CB 1.859 70.810 68.868 0.138 0.000 1.068 22 T HN 0.542 nan 8.240 nan 0.000 0.481 23 c N 1.047 119.845 118.600 0.330 0.000 2.994 23 c HA 0.858 5.428 4.570 -0.000 0.000 0.305 23 c C -0.257 173.958 174.090 0.207 0.000 1.251 23 c CA -0.962 55.494 56.329 0.210 0.000 1.478 23 c CB 1.964 44.523 42.510 0.080 0.000 1.922 23 c HN 1.049 nan 8.230 nan 0.000 0.472 24 R N 0.614 121.198 120.500 0.139 0.000 2.774 24 R HA 0.804 5.144 4.340 -0.000 0.000 0.272 24 R C -1.219 175.135 176.300 0.089 0.000 1.000 24 R CA -0.457 55.724 56.100 0.135 0.000 0.906 24 R CB 2.027 32.377 30.300 0.083 0.000 1.227 24 R HN 0.836 nan 8.270 nan 0.000 0.468 25 A N 0.435 123.308 122.820 0.090 0.000 2.331 25 A HA 0.314 4.634 4.320 -0.000 0.000 0.320 25 A C 0.825 178.416 177.584 0.013 0.000 1.138 25 A CA -0.577 51.478 52.037 0.031 0.000 0.790 25 A CB 1.336 20.340 19.000 0.006 0.000 1.206 25 A HN 0.879 nan 8.150 nan 0.000 0.470 26 S N 1.194 116.894 115.700 -0.000 0.000 2.512 26 S HA -0.157 4.313 4.470 -0.000 0.000 0.253 26 S C 0.540 175.134 174.600 -0.011 0.000 0.984 26 S CA 1.725 59.924 58.200 -0.002 0.000 0.962 26 S CB -0.358 62.840 63.200 -0.003 0.000 0.747 26 S HN 1.021 nan 8.310 nan 0.000 0.525 27 Q N 0.096 119.880 119.800 -0.027 0.000 2.430 27 Q HA 0.312 4.652 4.340 -0.000 0.000 0.253 27 Q C -1.279 174.669 176.000 -0.085 0.000 0.945 27 Q CA -0.296 55.479 55.803 -0.046 0.000 0.964 27 Q CB 1.426 30.133 28.738 -0.051 0.000 1.460 27 Q HN 0.162 nan 8.270 nan 0.000 0.428 28 S N 3.577 119.239 115.700 -0.063 0.000 2.596 28 S HA 0.099 4.569 4.470 -0.000 0.000 0.298 28 S C 0.666 175.135 174.600 -0.218 0.000 1.255 28 S CA 0.107 58.270 58.200 -0.061 0.000 1.083 28 S CB -0.211 62.978 63.200 -0.018 0.000 0.837 28 S HN 0.494 nan 8.310 nan 0.000 0.499 29 I N 3.358 123.803 120.570 -0.208 0.000 3.637 29 I HA 0.411 4.581 4.170 -0.000 0.000 0.342 29 I C 0.723 176.806 176.117 -0.056 0.000 1.545 29 I CA -0.393 60.544 61.300 -0.604 0.000 1.126 29 I CB -0.267 37.422 38.000 -0.517 0.000 1.375 29 I HN 0.695 nan 8.210 nan 0.000 0.467 30 S N 2.643 118.413 115.700 0.117 0.000 4.150 30 S HA -0.320 4.150 4.470 -0.000 0.000 0.575 30 S C 0.891 175.686 174.600 0.325 0.000 1.878 30 S CA 2.164 60.506 58.200 0.236 0.000 4.245 30 S CB -1.518 61.869 63.200 0.313 0.000 0.231 30 S HN 1.327 nan 8.310 nan 0.000 0.469 31 S N 0.001 115.878 115.700 0.295 0.000 2.665 31 S HA 0.386 4.856 4.470 -0.000 0.000 0.235 31 S C -0.559 174.144 174.600 0.172 0.000 1.084 31 S CA -0.199 58.232 58.200 0.386 0.000 1.151 31 S CB 0.115 63.511 63.200 0.328 0.000 1.151 31 S HN 0.646 nan 8.310 nan 0.000 0.461 32 Y N 1.884 122.218 120.300 0.056 0.000 2.826 32 Y HA 0.551 5.101 4.550 -0.000 0.000 0.371 32 Y C -0.229 175.587 175.900 -0.140 0.000 1.252 32 Y CA -0.890 57.236 58.100 0.042 0.000 1.813 32 Y CB 0.111 38.741 38.460 0.283 0.000 1.913 32 Y HN 0.502 nan 8.280 nan 0.000 0.447 33 L N 1.811 122.994 121.223 -0.066 0.000 2.333 33 L HA 0.591 4.931 4.340 -0.000 0.000 0.263 33 L C -1.540 175.221 176.870 -0.182 0.000 1.014 33 L CA -0.500 54.125 54.840 -0.358 0.000 0.820 33 L CB 1.895 43.363 42.059 -0.986 0.000 1.352 33 L HN 0.163 nan 8.230 nan 0.000 0.421 34 N N 2.132 120.655 118.700 -0.295 0.000 2.284 34 N HA 0.460 5.200 4.740 -0.000 0.000 0.289 34 N C -2.067 173.247 175.510 -0.327 0.000 1.179 34 N CA -0.227 52.715 53.050 -0.180 0.000 0.774 34 N CB 1.718 40.198 38.487 -0.011 0.000 1.548 34 N HN 0.570 nan 8.380 nan 0.000 0.473 35 W N 0.974 122.209 121.300 -0.108 0.000 2.554 35 W HA 0.447 5.107 4.660 -0.000 0.000 0.324 35 W C -0.835 175.625 176.519 -0.099 0.000 1.018 35 W CA -0.508 56.829 57.345 -0.015 0.000 1.243 35 W CB 0.982 30.439 29.460 -0.004 0.000 1.345 35 W HN 0.374 nan 8.180 nan 0.000 0.441 36 Y N 1.731 122.178 120.300 0.246 0.000 2.509 36 Y HA 0.404 4.954 4.550 0.000 0.000 0.341 36 Y C 0.023 176.005 175.900 0.137 0.000 1.038 36 Y CA -1.011 57.170 58.100 0.135 0.000 1.089 36 Y CB 2.337 40.883 38.460 0.143 0.000 1.241 36 Y HN 0.284 nan 8.280 nan 0.000 0.468 37 Q N 2.989 122.856 119.800 0.110 0.000 2.321 37 Q HA 0.346 4.686 4.340 -0.000 0.000 0.270 37 Q C -1.642 174.314 176.000 -0.073 0.000 1.032 37 Q CA -0.883 54.778 55.803 -0.238 0.000 0.784 37 Q CB 1.821 30.246 28.738 -0.522 0.000 1.264 37 Q HN 0.773 nan 8.270 nan 0.000 0.448 38 Q N 4.505 124.267 119.800 -0.064 0.000 2.394 38 Q HA 0.304 4.644 4.340 -0.000 0.000 0.261 38 Q C -1.247 174.751 176.000 -0.005 0.000 1.023 38 Q CA -0.629 55.201 55.803 0.044 0.000 0.720 38 Q CB 1.000 29.860 28.738 0.203 0.000 1.241 38 Q HN 0.548 nan 8.270 nan 0.000 0.483 39 K N 3.096 123.488 120.400 -0.012 0.000 2.202 39 K HA 0.406 4.726 4.320 -0.000 0.000 0.264 39 K C -2.516 174.124 176.600 0.067 0.000 1.010 39 K CA -1.806 54.507 56.287 0.043 0.000 0.940 39 K CB 0.115 32.647 32.500 0.053 0.000 0.983 39 K HN 0.317 nan 8.250 nan 0.000 0.475 40 P HA -0.029 nan 4.420 nan 0.000 0.268 40 P C 0.785 178.119 177.300 0.057 0.000 1.204 40 P CA 0.801 63.953 63.100 0.086 0.000 0.768 40 P CB 0.878 32.646 31.700 0.114 0.000 0.842 41 G N 2.611 111.436 108.800 0.043 0.000 5.426 41 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.297 41 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.297 41 G C 0.026 174.940 174.900 0.023 0.000 1.422 41 G CA -0.149 44.967 45.100 0.027 0.000 0.938 41 G HN 0.566 nan 8.290 nan 0.000 0.754 42 K N 2.285 122.701 120.400 0.027 0.000 2.508 42 K HA 0.450 4.770 4.320 -0.000 0.000 0.273 42 K C 1.129 177.743 176.600 0.023 0.000 0.964 42 K CA 0.586 56.887 56.287 0.023 0.000 0.948 42 K CB 0.113 32.627 32.500 0.024 0.000 0.917 42 K HN 1.032 nan 8.250 nan 0.000 0.512 43 A N 3.041 125.874 122.820 0.021 0.000 2.292 43 A HA 0.273 4.593 4.320 -0.000 0.000 0.265 43 A C -2.070 175.541 177.584 0.044 0.000 1.133 43 A CA -1.018 51.030 52.037 0.018 0.000 0.807 43 A CB -0.527 18.484 19.000 0.019 0.000 1.102 43 A HN 0.381 nan 8.150 nan 0.000 0.502 44 P HA 0.198 nan 4.420 nan 0.000 0.271 44 P C -0.885 176.567 177.300 0.254 0.000 1.380 44 P CA 0.176 63.364 63.100 0.147 0.000 0.992 44 P CB -0.069 31.672 31.700 0.069 0.000 1.230 45 K N 2.518 123.005 120.400 0.144 0.000 2.298 45 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 45 K C 0.092 176.698 176.600 0.010 0.000 1.032 45 K CA -0.723 55.611 56.287 0.078 0.000 0.958 45 K CB 0.537 33.035 32.500 -0.003 0.000 0.978 45 K HN 0.266 nan 8.250 nan 0.000 0.472 46 L N 4.025 125.149 121.223 -0.165 0.000 2.334 46 L HA 0.204 4.544 4.340 -0.000 0.000 0.277 46 L C 0.088 176.714 176.870 -0.407 0.000 1.075 46 L CA 0.322 54.829 54.840 -0.554 0.000 0.804 46 L CB 0.709 42.251 42.059 -0.862 0.000 1.174 46 L HN 0.715 nan 8.230 nan 0.000 0.438 47 L N 3.580 124.562 121.223 -0.402 0.000 2.588 47 L HA 0.366 4.706 4.340 -0.000 0.000 0.194 47 L C -0.111 176.617 176.870 -0.237 0.000 1.070 47 L CA -0.017 54.649 54.840 -0.291 0.000 0.852 47 L CB 0.286 42.160 42.059 -0.309 0.000 1.199 47 L HN 0.441 nan 8.230 nan 0.000 0.486 48 I N -1.256 119.194 120.570 -0.200 0.000 2.646 48 I HA 0.323 4.493 4.170 -0.000 0.000 0.299 48 I C -1.074 174.917 176.117 -0.210 0.000 1.036 48 I CA -0.294 60.958 61.300 -0.080 0.000 1.074 48 I CB 2.282 40.389 38.000 0.179 0.000 1.258 48 I HN -0.145 nan 8.210 nan 0.000 0.430 49 Y N 3.411 123.730 120.300 0.032 0.000 2.429 49 Y HA 0.550 5.100 4.550 -0.000 0.000 0.342 49 Y C 0.741 176.669 175.900 0.048 0.000 1.004 49 Y CA -0.993 57.118 58.100 0.019 0.000 1.075 49 Y CB 2.007 40.470 38.460 0.006 0.000 1.214 49 Y HN 0.701 nan 8.280 nan 0.000 0.455 50 A N 2.772 125.772 122.820 0.299 0.000 2.610 50 A HA -0.084 4.236 4.320 -0.000 0.000 0.299 50 A C 1.269 178.962 177.584 0.181 0.000 1.487 50 A CA 1.154 53.279 52.037 0.146 0.000 0.743 50 A CB -1.994 17.033 19.000 0.045 0.000 1.070 50 A HN 2.135 nan 8.150 nan 0.000 0.439 51 A N -2.278 120.672 122.820 0.218 0.000 2.617 51 A HA -0.246 4.074 4.320 -0.000 0.000 0.236 51 A C 2.390 180.158 177.584 0.307 0.000 0.514 51 A CA 2.998 55.234 52.037 0.332 0.000 1.126 51 A CB -2.222 17.035 19.000 0.428 0.000 1.393 51 A HN 2.597 nan 8.150 nan 0.000 0.693 52 S N -2.202 113.626 115.700 0.214 0.000 2.651 52 S HA 0.514 4.984 4.470 -0.000 0.000 0.259 52 S C 0.521 175.196 174.600 0.125 0.000 1.073 52 S CA 1.270 59.566 58.200 0.160 0.000 1.090 52 S CB -0.028 63.246 63.200 0.124 0.000 1.042 52 S HN 1.958 nan 8.310 nan 0.000 0.581 53 S N 2.362 118.142 115.700 0.134 0.000 2.465 53 S HA 0.582 5.052 4.470 -0.000 0.000 0.279 53 S C -0.006 174.658 174.600 0.106 0.000 1.201 53 S CA -0.753 57.516 58.200 0.116 0.000 1.053 53 S CB -0.218 63.060 63.200 0.129 0.000 0.953 53 S HN 0.441 nan 8.310 nan 0.000 0.488 54 L N 3.892 125.159 121.223 0.073 0.000 2.476 54 L HA 0.364 4.704 4.340 -0.000 0.000 0.255 54 L C 0.696 177.575 176.870 0.015 0.000 1.218 54 L CA -0.630 54.233 54.840 0.038 0.000 0.819 54 L CB 0.348 42.438 42.059 0.051 0.000 1.119 54 L HN 0.542 nan 8.230 nan 0.000 0.485 55 Q N 0.395 120.169 119.800 -0.042 0.000 2.266 55 Q HA 0.346 4.686 4.340 -0.000 0.000 0.261 55 Q C -0.583 175.411 176.000 -0.009 0.000 0.985 55 Q CA -0.544 55.237 55.803 -0.036 0.000 0.873 55 Q CB 1.938 30.600 28.738 -0.126 0.000 1.306 55 Q HN 0.608 nan 8.270 nan 0.000 0.447 56 S N 0.192 115.899 115.700 0.012 0.000 2.559 56 S HA 0.227 4.697 4.470 -0.000 0.000 0.282 56 S C 1.251 175.858 174.600 0.013 0.000 1.336 56 S CA 0.867 59.078 58.200 0.019 0.000 1.037 56 S CB 0.188 63.402 63.200 0.023 0.000 0.853 56 S HN 0.908 nan 8.310 nan 0.000 0.523 57 G N 0.650 109.464 108.800 0.024 0.000 2.347 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.247 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.247 57 G C 0.277 175.204 174.900 0.045 0.000 1.037 57 G CA 0.110 45.227 45.100 0.028 0.000 0.622 57 G HN 0.860 nan 8.290 nan 0.000 0.521 58 V N 4.558 124.496 119.914 0.040 0.000 2.485 58 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 58 V C -0.811 175.375 176.094 0.154 0.000 1.022 58 V CA -1.123 61.228 62.300 0.085 0.000 1.067 58 V CB 0.895 32.740 31.823 0.036 0.000 0.967 58 V HN 0.345 nan 8.190 nan 0.000 0.479 59 P HA 0.026 nan 4.420 nan 0.000 0.269 59 P C 0.520 177.917 177.300 0.161 0.000 1.211 59 P CA 0.127 63.328 63.100 0.169 0.000 0.781 59 P CB 0.437 32.227 31.700 0.151 0.000 0.877 60 S N 0.388 116.126 115.700 0.063 0.000 2.593 60 S HA 0.038 4.508 4.470 -0.000 0.000 0.217 60 S C 1.445 176.040 174.600 -0.009 0.000 0.966 60 S CA -0.125 58.102 58.200 0.045 0.000 0.914 60 S CB -0.419 62.795 63.200 0.023 0.000 0.776 60 S HN 0.296 nan 8.310 nan 0.000 0.523 61 R N 0.229 120.665 120.500 -0.106 0.000 2.092 61 R HA 0.212 4.552 4.340 -0.000 0.000 0.231 61 R C -0.069 176.071 176.300 -0.266 0.000 1.119 61 R CA 0.682 56.630 56.100 -0.254 0.000 0.970 61 R CB -0.302 29.723 30.300 -0.458 0.000 0.864 61 R HN 0.430 nan 8.270 nan 0.000 0.440 62 F N 0.819 120.740 119.950 -0.049 0.000 2.459 62 F HA 0.133 4.660 4.527 -0.000 0.000 0.346 62 F C 0.884 176.636 175.800 -0.081 0.000 1.128 62 F CA 0.141 58.093 58.000 -0.081 0.000 1.268 62 F CB 1.005 39.980 39.000 -0.041 0.000 1.161 62 F HN 0.041 nan 8.300 nan 0.000 0.583 63 S N 0.620 116.364 115.700 0.074 0.000 2.636 63 S HA 0.838 5.308 4.470 -0.000 0.000 0.266 63 S C -0.869 173.695 174.600 -0.059 0.000 1.147 63 S CA -0.734 57.480 58.200 0.024 0.000 0.815 63 S CB 1.397 64.611 63.200 0.023 0.000 1.119 63 S HN 0.999 nan 8.310 nan 0.000 0.470 64 G N -0.109 108.715 108.800 0.040 0.000 2.659 64 G HA2 0.791 4.751 3.960 -0.000 0.000 0.296 64 G HA3 0.791 4.751 3.960 -0.000 0.000 0.296 64 G C -0.995 174.006 174.900 0.168 0.000 1.369 64 G CA -0.307 44.875 45.100 0.137 0.000 0.937 64 G HN 1.799 nan 8.290 nan 0.000 0.485 65 S N -1.212 114.618 115.700 0.217 0.000 2.552 65 S HA 0.915 5.385 4.470 -0.000 0.000 0.272 65 S C -0.313 174.380 174.600 0.155 0.000 1.150 65 S CA -0.145 58.141 58.200 0.144 0.000 0.849 65 S CB 1.622 64.862 63.200 0.066 0.000 1.113 65 S HN 2.678 nan 8.310 nan 0.000 0.458 66 G N 0.077 108.905 108.800 0.047 0.000 2.528 66 G HA2 0.411 4.371 3.960 -0.000 0.000 0.681 66 G HA3 0.411 4.371 3.960 -0.000 0.000 0.681 66 G C -0.810 173.877 174.900 -0.354 0.000 1.340 66 G CA -0.241 44.755 45.100 -0.174 0.000 0.855 66 G HN 1.613 nan 8.290 nan 0.000 0.649 67 S N 0.000 115.423 115.700 -0.463 0.000 2.569 67 S HA 0.934 5.404 4.470 -0.000 0.000 0.280 67 S C 1.139 175.491 174.600 -0.414 0.000 1.111 67 S CA 1.369 59.356 58.200 -0.356 0.000 0.887 67 S CB 1.348 64.510 63.200 -0.062 0.000 1.095 67 S HN 2.870 nan 8.310 nan 0.000 0.476 68 G N 2.884 111.612 108.800 -0.120 0.000 5.259 68 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.288 68 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.288 68 G C 0.863 175.798 174.900 0.058 0.000 1.534 68 G CA 0.948 46.044 45.100 -0.006 0.000 1.031 68 G HN 1.066 nan 8.290 nan 0.000 0.724 69 T N 0.502 114.985 114.554 -0.119 0.000 3.075 69 T HA 0.323 4.673 4.350 -0.000 0.000 0.251 69 T C 0.083 174.746 174.700 -0.062 0.000 0.979 69 T CA 0.742 62.842 62.100 -0.000 0.000 1.033 69 T CB 0.382 69.240 68.868 -0.017 0.000 1.104 69 T HN 0.395 nan 8.240 nan 0.000 0.473 70 D N 1.033 121.259 120.400 -0.289 0.000 2.277 70 D HA 0.560 5.200 4.640 -0.000 0.000 0.249 70 D C -1.138 174.855 176.300 -0.510 0.000 1.134 70 D CA 0.132 53.997 54.000 -0.226 0.000 0.863 70 D CB 0.552 41.258 40.800 -0.157 0.000 1.143 70 D HN 0.146 nan 8.370 nan 0.000 0.458 71 F N 0.434 120.458 119.950 0.124 0.000 2.578 71 F HA 0.480 5.007 4.527 -0.000 0.000 0.311 71 F C 0.037 176.062 175.800 0.376 0.000 1.094 71 F CA -0.727 57.406 58.000 0.221 0.000 0.923 71 F CB 2.368 41.462 39.000 0.155 0.000 1.230 71 F HN -0.023 nan 8.300 nan 0.000 0.450 72 T N 3.471 118.368 114.554 0.571 0.000 2.937 72 T HA 0.455 4.805 4.350 -0.000 0.000 0.297 72 T C -1.484 173.164 174.700 -0.087 0.000 0.991 72 T CA -0.435 61.827 62.100 0.271 0.000 0.990 72 T CB 1.562 70.488 68.868 0.096 0.000 0.991 72 T HN 0.405 nan 8.240 nan 0.000 0.440 73 L N 3.671 124.502 121.223 -0.654 0.000 2.272 73 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 73 L C -0.427 176.143 176.870 -0.501 0.000 1.032 73 L CA 0.249 54.468 54.840 -1.035 0.000 0.810 73 L CB 1.073 41.983 42.059 -1.916 0.000 1.205 73 L HN 0.658 nan 8.230 nan 0.000 0.422 74 T N 6.558 120.920 114.554 -0.319 0.000 2.809 74 T HA 0.528 4.878 4.350 -0.000 0.000 0.284 74 T C -0.062 174.526 174.700 -0.187 0.000 0.992 74 T CA -0.098 61.874 62.100 -0.212 0.000 0.957 74 T CB 0.676 69.460 68.868 -0.140 0.000 0.942 74 T HN 0.402 nan 8.240 nan 0.000 0.439 75 I N 3.222 123.661 120.570 -0.219 0.000 2.310 75 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 75 I C 1.597 177.565 176.117 -0.248 0.000 1.073 75 I CA -0.501 60.625 61.300 -0.290 0.000 1.216 75 I CB 0.896 38.705 38.000 -0.319 0.000 1.415 75 I HN 0.705 nan 8.210 nan 0.000 0.480 76 S N 2.458 118.026 115.700 -0.221 0.000 2.419 76 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 76 S C 0.996 175.506 174.600 -0.150 0.000 1.016 76 S CA 0.456 58.562 58.200 -0.158 0.000 0.974 76 S CB -0.058 63.070 63.200 -0.121 0.000 0.786 76 S HN 0.609 nan 8.310 nan 0.000 0.492 77 S N 0.535 116.121 115.700 -0.190 0.000 2.721 77 S HA 0.535 5.005 4.470 -0.000 0.000 0.264 77 S C -0.774 173.729 174.600 -0.162 0.000 1.161 77 S CA -0.909 57.203 58.200 -0.147 0.000 1.113 77 S CB 0.557 63.690 63.200 -0.112 0.000 1.079 77 S HN 0.324 nan 8.310 nan 0.000 0.479 78 L N 4.542 125.691 121.223 -0.123 0.000 2.452 78 L HA 0.545 4.885 4.340 -0.000 0.000 0.267 78 L C -0.052 176.796 176.870 -0.037 0.000 1.188 78 L CA 0.974 55.761 54.840 -0.088 0.000 0.821 78 L CB 0.647 42.672 42.059 -0.056 0.000 1.102 78 L HN 0.723 nan 8.230 nan 0.000 0.470 79 Q N 2.712 122.519 119.800 0.011 0.000 2.590 79 Q HA 0.344 4.684 4.340 -0.000 0.000 0.295 79 Q C -2.380 173.678 176.000 0.098 0.000 0.973 79 Q CA -1.623 54.204 55.803 0.040 0.000 0.768 79 Q CB 0.622 29.374 28.738 0.025 0.000 1.479 79 Q HN 0.256 nan 8.270 nan 0.000 0.419 80 P HA -0.217 nan 4.420 nan 0.000 0.215 80 P C 0.832 178.231 177.300 0.165 0.000 1.157 80 P CA 1.789 64.960 63.100 0.117 0.000 0.868 80 P CB 0.092 31.824 31.700 0.054 0.000 0.788 81 E N -0.133 120.144 120.200 0.128 0.000 2.448 81 E HA -0.182 4.168 4.350 -0.000 0.000 0.203 81 E C 0.005 176.736 176.600 0.219 0.000 1.046 81 E CA 0.963 57.453 56.400 0.150 0.000 0.871 81 E CB -0.966 28.801 29.700 0.113 0.000 0.790 81 E HN 0.363 nan 8.360 nan 0.000 0.545 82 D N 0.730 121.280 120.400 0.250 0.000 2.434 82 D HA 0.024 4.664 4.640 -0.000 0.000 0.232 82 D C -0.686 175.823 176.300 0.349 0.000 1.166 82 D CA -0.175 54.033 54.000 0.346 0.000 0.830 82 D CB -0.657 40.329 40.800 0.310 0.000 0.960 82 D HN 0.141 nan 8.370 nan 0.000 0.497 83 F N 2.197 122.241 119.950 0.157 0.000 2.509 83 F HA 0.404 4.931 4.527 -0.000 0.000 0.350 83 F C 0.074 175.938 175.800 0.107 0.000 1.220 83 F CA -0.444 57.631 58.000 0.126 0.000 1.151 83 F CB 0.078 39.123 39.000 0.076 0.000 1.379 83 F HN -0.009 nan 8.300 nan 0.000 0.610 84 A N 2.713 125.519 122.820 -0.025 0.000 2.605 84 A HA 0.520 4.840 4.320 -0.000 0.000 0.294 84 A C -0.662 176.924 177.584 0.003 0.000 1.062 84 A CA -0.864 51.139 52.037 -0.057 0.000 0.682 84 A CB 0.800 19.628 19.000 -0.288 0.000 1.278 84 A HN 0.338 nan 8.150 nan 0.000 0.410 85 T N 2.512 117.038 114.554 -0.046 0.000 2.738 85 T HA 0.444 4.794 4.350 -0.000 0.000 0.294 85 T C -0.713 173.925 174.700 -0.103 0.000 0.914 85 T CA 0.705 62.769 62.100 -0.060 0.000 1.052 85 T CB -0.856 67.962 68.868 -0.084 0.000 0.897 85 T HN 0.327 nan 8.240 nan 0.000 0.522 86 Y N 1.960 122.167 120.300 -0.155 0.000 2.320 86 Y HA 0.500 5.050 4.550 -0.000 0.000 0.324 86 Y C -0.015 175.821 175.900 -0.107 0.000 1.190 86 Y CA -1.357 56.738 58.100 -0.007 0.000 1.215 86 Y CB 0.854 39.358 38.460 0.073 0.000 1.221 86 Y HN 0.538 nan 8.280 nan 0.000 0.486 87 Y N 0.870 121.421 120.300 0.418 0.000 2.425 87 Y HA 0.492 5.043 4.550 -0.000 0.000 0.344 87 Y C -0.059 175.975 175.900 0.223 0.000 0.969 87 Y CA -1.288 56.997 58.100 0.309 0.000 1.052 87 Y CB 1.470 40.097 38.460 0.278 0.000 1.215 87 Y HN 0.776 nan 8.280 nan 0.000 0.451 88 c N 2.130 120.792 118.600 0.102 0.000 2.364 88 c HA 0.753 5.323 4.570 -0.000 0.000 0.356 88 c C -0.571 173.318 174.090 -0.335 0.000 1.201 88 c CA -0.528 55.533 56.329 -0.448 0.000 2.227 88 c CB 1.249 43.138 42.510 -1.035 0.000 2.387 88 c HN 0.837 nan 8.230 nan 0.000 0.546 89 Q N 2.159 121.675 119.800 -0.474 0.000 2.296 89 Q HA 0.218 4.558 4.340 -0.000 0.000 0.254 89 Q C -1.337 174.418 176.000 -0.408 0.000 0.936 89 Q CA 0.057 55.522 55.803 -0.563 0.000 0.834 89 Q CB 2.028 30.270 28.738 -0.826 0.000 1.340 89 Q HN 1.009 nan 8.270 nan 0.000 0.428 90 Q N 2.012 121.608 119.800 -0.339 0.000 2.261 90 Q HA 0.217 4.557 4.340 -0.000 0.000 0.252 90 Q C -0.647 175.236 176.000 -0.196 0.000 0.915 90 Q CA 0.235 55.889 55.803 -0.249 0.000 0.915 90 Q CB 1.619 30.235 28.738 -0.204 0.000 1.204 90 Q HN 0.575 nan 8.270 nan 0.000 0.421 91 S N 3.340 118.927 115.700 -0.188 0.000 2.573 91 S HA 0.084 4.554 4.470 -0.000 0.000 0.244 91 S C 0.391 174.599 174.600 -0.653 0.000 0.984 91 S CA -0.457 57.559 58.200 -0.307 0.000 1.001 91 S CB -0.226 62.869 63.200 -0.174 0.000 0.788 91 S HN 0.687 nan 8.310 nan 0.000 0.456 92 Y N 2.066 122.023 120.300 -0.572 0.000 2.217 92 Y HA 0.326 4.876 4.550 -0.000 0.000 0.286 92 Y C 1.061 176.761 175.900 -0.333 0.000 1.117 92 Y CA 1.022 58.777 58.100 -0.575 0.000 1.113 92 Y CB -0.098 38.227 38.460 -0.225 0.000 1.053 92 Y HN 0.434 nan 8.280 nan 0.000 0.501 93 S N 0.597 116.318 115.700 0.035 0.000 2.472 93 S HA 0.415 4.885 4.470 -0.000 0.000 0.303 93 S C -0.396 174.176 174.600 -0.046 0.000 1.099 93 S CA -0.313 57.879 58.200 -0.013 0.000 1.077 93 S CB 1.078 64.351 63.200 0.122 0.000 1.031 93 S HN 0.397 nan 8.310 nan 0.000 0.487 94 T N 1.210 115.725 114.554 -0.066 0.000 2.832 94 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 94 T C -2.303 172.384 174.700 -0.020 0.000 0.968 94 T CA -1.394 60.679 62.100 -0.045 0.000 1.107 94 T CB 0.001 68.839 68.868 -0.051 0.000 0.916 94 T HN 0.636 nan 8.240 nan 0.000 0.517 95 P HA 0.168 nan 4.420 nan 0.000 0.270 95 P C -0.594 176.705 177.300 -0.002 0.000 1.242 95 P CA -0.528 62.569 63.100 -0.004 0.000 0.768 95 P CB 0.213 31.914 31.700 0.002 0.000 0.820 96 N N 2.291 120.986 118.700 -0.009 0.000 2.394 96 N HA 0.019 4.759 4.740 -0.000 0.000 0.277 96 N C 0.411 175.939 175.510 0.029 0.000 1.346 96 N CA 0.524 53.558 53.050 -0.027 0.000 0.910 96 N CB -0.235 38.232 38.487 -0.033 0.000 1.201 96 N HN 0.455 nan 8.380 nan 0.000 0.488 97 T N -0.399 114.148 114.554 -0.012 0.000 2.837 97 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 97 T C 0.055 174.756 174.700 0.001 0.000 0.984 97 T CA -0.679 61.452 62.100 0.052 0.000 1.049 97 T CB 0.444 69.327 68.868 0.025 0.000 0.947 97 T HN 0.096 nan 8.240 nan 0.000 0.472 98 F N 1.231 121.124 119.950 -0.095 0.000 2.397 98 F HA 0.625 5.152 4.527 -0.000 0.000 0.331 98 F C 1.286 177.074 175.800 -0.019 0.000 1.090 98 F CA -0.381 57.566 58.000 -0.087 0.000 1.065 98 F CB 1.157 40.062 39.000 -0.158 0.000 1.184 98 F HN 0.958 nan 8.300 nan 0.000 0.499 99 G N 0.909 109.811 108.800 0.170 0.000 2.588 99 G HA2 0.296 4.256 3.960 -0.000 0.000 0.278 99 G HA3 0.296 4.256 3.960 -0.000 0.000 0.278 99 G C 0.076 175.174 174.900 0.330 0.000 1.307 99 G CA -0.476 44.729 45.100 0.175 0.000 1.016 99 G HN 0.593 nan 8.290 nan 0.000 0.503 100 Q N -0.217 119.728 119.800 0.241 0.000 2.246 100 Q HA 0.276 4.616 4.340 -0.000 0.000 0.202 100 Q C 0.817 176.892 176.000 0.126 0.000 0.883 100 Q CA 0.404 56.364 55.803 0.262 0.000 0.952 100 Q CB -0.332 28.494 28.738 0.146 0.000 1.078 100 Q HN 1.575 nan 8.270 nan 0.000 0.493 101 G N 1.189 109.985 108.800 -0.007 0.000 2.870 101 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.685 101 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.685 101 G C -0.761 174.016 174.900 -0.205 0.000 1.556 101 G CA -0.018 44.815 45.100 -0.445 0.000 1.042 101 G HN 0.277 nan 8.290 nan 0.000 0.592 102 T N 2.047 116.532 114.554 -0.115 0.000 2.770 102 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 102 T C 0.553 175.225 174.700 -0.047 0.000 0.988 102 T CA -0.523 61.548 62.100 -0.048 0.000 0.957 102 T CB 1.474 70.335 68.868 -0.012 0.000 0.930 102 T HN 0.694 nan 8.240 nan 0.000 0.443 103 K N 3.388 123.749 120.400 -0.065 0.000 2.363 103 K HA 0.308 4.628 4.320 -0.000 0.000 0.289 103 K C -0.714 175.819 176.600 -0.112 0.000 1.063 103 K CA -0.252 55.986 56.287 -0.081 0.000 0.967 103 K CB 0.044 32.503 32.500 -0.069 0.000 0.987 103 K HN 0.340 nan 8.250 nan 0.000 0.473 104 V N 4.550 124.379 119.914 -0.141 0.000 2.333 104 V HA 0.221 4.341 4.120 -0.000 0.000 0.274 104 V C -0.150 175.664 176.094 -0.468 0.000 1.028 104 V CA -0.688 61.499 62.300 -0.187 0.000 0.851 104 V CB 1.043 32.829 31.823 -0.060 0.000 1.000 104 V HN 0.744 nan 8.190 nan 0.000 0.456 105 E N 3.271 123.264 120.200 -0.346 0.000 2.202 105 E HA 0.647 4.997 4.350 -0.000 0.000 0.272 105 E C -0.689 175.917 176.600 0.010 0.000 0.951 105 E CA -0.561 55.648 56.400 -0.319 0.000 0.813 105 E CB 1.797 31.466 29.700 -0.052 0.000 1.151 105 E HN 0.536 nan 8.360 nan 0.000 0.398 106 I N 0.000 120.739 120.570 0.281 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.419 61.300 0.198 0.000 1.566 106 I CB 0.000 38.128 38.000 0.214 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494