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 1ou9_1_C DATA FIRST_RESID 5 DATA SEQUENCE SSPKRPYLLR AYYDWLVDNS FTPYLVVDAT YLGVNVPVEY VKDGQIVLNL DATA SEQUENCE SASATGNLQL TNDFIQFNAR FKGVSRELYI PXGAALAIYA RENGDGVXFE DATA SEQUENCE PEEIYDELNI EPDTEQP 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.575 174.600 -0.042 0.000 1.055 5 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 5 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 6 S N 0.590 116.270 115.700 -0.032 0.000 2.589 6 S HA 0.581 5.051 4.470 0.000 0.000 0.265 6 S C -2.615 171.965 174.600 -0.034 0.000 1.342 6 S CA -0.627 57.561 58.200 -0.020 0.000 1.005 6 S CB -1.012 62.210 63.200 0.037 0.000 0.909 6 S HN 0.662 nan 8.310 nan 0.000 0.555 7 P HA 0.259 nan 4.420 nan 0.000 0.268 7 P C 0.012 177.360 177.300 0.081 0.000 1.205 7 P CA -0.424 62.646 63.100 -0.049 0.000 0.771 7 P CB 0.427 32.042 31.700 -0.142 0.000 0.858 8 K N 1.874 122.314 120.400 0.067 0.000 2.314 8 K HA -0.013 4.307 4.320 0.000 0.000 0.198 8 K C 1.950 178.652 176.600 0.169 0.000 1.045 8 K CA 0.261 56.606 56.287 0.098 0.000 0.988 8 K CB 0.025 32.546 32.500 0.035 0.000 0.783 8 K HN 0.319 nan 8.250 nan 0.000 0.484 9 R N 1.590 122.151 120.500 0.102 0.000 2.134 9 R HA -0.166 4.174 4.340 0.000 0.000 0.248 9 R C -1.004 175.175 176.300 -0.203 0.000 1.143 9 R CA 1.917 57.945 56.100 -0.120 0.000 0.957 9 R CB -0.953 29.260 30.300 -0.145 0.000 0.867 9 R HN 0.068 nan 8.270 nan 0.000 0.441 10 P HA -0.135 nan 4.420 nan 0.000 0.218 10 P C 0.469 177.664 177.300 -0.176 0.000 1.148 10 P CA 1.371 64.360 63.100 -0.186 0.000 0.822 10 P CB -0.113 31.448 31.700 -0.232 0.000 0.784 11 Y N -0.907 119.367 120.300 -0.043 0.000 2.263 11 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 11 Y C 2.342 178.280 175.900 0.064 0.000 1.130 11 Y CA 0.885 58.989 58.100 0.007 0.000 1.179 11 Y CB -1.304 37.164 38.460 0.013 0.000 0.998 11 Y HN -0.160 nan 8.280 nan 0.000 0.532 12 L N -0.689 120.677 121.223 0.238 0.000 2.093 12 L HA -0.198 4.142 4.340 0.000 0.000 0.208 12 L C 2.423 179.546 176.870 0.422 0.000 1.085 12 L CA 0.976 56.017 54.840 0.335 0.000 0.755 12 L CB -0.564 41.695 42.059 0.333 0.000 0.904 12 L HN 0.292 nan 8.230 nan 0.000 0.435 13 L N -0.143 121.178 121.223 0.165 0.000 1.994 13 L HA -0.246 4.094 4.340 0.000 0.000 0.208 13 L C 2.933 179.974 176.870 0.285 0.000 1.071 13 L CA 1.511 56.498 54.840 0.245 0.000 0.745 13 L CB -0.185 41.834 42.059 -0.067 0.000 0.892 13 L HN 0.197 nan 8.230 nan 0.000 0.431 14 R N -0.420 120.163 120.500 0.138 0.000 2.096 14 R HA -0.136 4.204 4.340 0.000 0.000 0.235 14 R C 2.294 178.735 176.300 0.236 0.000 1.127 14 R CA 1.169 57.351 56.100 0.136 0.000 0.968 14 R CB -0.459 29.841 30.300 0.000 0.000 0.861 14 R HN 0.521 nan 8.270 nan 0.000 0.440 15 A N 0.418 123.378 122.820 0.234 0.000 1.877 15 A HA -0.187 4.133 4.320 0.000 0.000 0.216 15 A C 1.808 179.505 177.584 0.188 0.000 1.186 15 A CA 1.232 53.376 52.037 0.178 0.000 0.620 15 A CB -0.712 18.365 19.000 0.129 0.000 0.822 15 A HN 0.301 nan 8.150 nan 0.000 0.443 16 Y N -2.300 118.163 120.300 0.272 0.000 2.293 16 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 16 Y C 2.282 178.395 175.900 0.356 0.000 1.137 16 Y CA 1.532 59.824 58.100 0.319 0.000 1.202 16 Y CB -0.590 38.034 38.460 0.272 0.000 0.990 16 Y HN 0.512 nan 8.280 nan 0.000 0.537 17 Y N 1.172 121.673 120.300 0.335 0.000 2.145 17 Y HA -0.287 4.263 4.550 0.001 0.000 0.286 17 Y C 1.977 177.974 175.900 0.161 0.000 1.145 17 Y CA 1.992 60.218 58.100 0.211 0.000 1.148 17 Y CB -0.362 38.172 38.460 0.124 0.000 0.981 17 Y HN 0.061 nan 8.280 nan 0.000 0.507 18 D N -0.832 119.743 120.400 0.290 0.000 2.117 18 D HA -0.223 4.418 4.640 0.000 0.000 0.197 18 D C 1.738 178.085 176.300 0.077 0.000 0.987 18 D CA 1.440 55.534 54.000 0.156 0.000 0.829 18 D CB -0.900 40.001 40.800 0.169 0.000 0.961 18 D HN 0.605 nan 8.370 nan 0.000 0.460 19 W N 1.448 122.733 121.300 -0.024 0.000 2.358 19 W HA -0.107 4.553 4.660 0.000 0.000 0.303 19 W C 1.970 178.470 176.519 -0.031 0.000 1.208 19 W CA 1.113 58.427 57.345 -0.051 0.000 1.274 19 W CB -0.453 28.948 29.460 -0.099 0.000 1.138 19 W HN -0.086 nan 8.180 nan 0.000 0.515 20 L N -0.316 120.944 121.223 0.062 0.000 1.989 20 L HA -0.282 4.058 4.340 0.000 0.000 0.211 20 L C 2.367 179.066 176.870 -0.284 0.000 1.071 20 L CA 1.643 56.437 54.840 -0.077 0.000 0.749 20 L CB -1.444 40.682 42.059 0.112 0.000 0.890 20 L HN -0.160 nan 8.230 nan 0.000 0.431 21 V N -0.332 119.391 119.914 -0.319 0.000 2.407 21 V HA -0.292 3.828 4.120 0.000 0.000 0.248 21 V C 1.933 177.853 176.094 -0.290 0.000 1.055 21 V CA 1.850 63.963 62.300 -0.311 0.000 1.049 21 V CB -0.591 31.035 31.823 -0.329 0.000 0.662 21 V HN 0.439 nan 8.190 nan 0.000 0.455 22 D N 0.011 120.233 120.400 -0.296 0.000 2.264 22 D HA -0.085 4.555 4.640 0.000 0.000 0.208 22 D C 1.613 177.659 176.300 -0.422 0.000 0.966 22 D CA 0.837 54.664 54.000 -0.288 0.000 0.864 22 D CB -0.278 40.390 40.800 -0.220 0.000 0.933 22 D HN 0.425 nan 8.370 nan 0.000 0.499 23 N N -0.028 118.280 118.700 -0.653 0.000 2.251 23 N HA 0.017 4.757 4.740 0.000 0.000 0.217 23 N C -0.377 174.571 175.510 -0.936 0.000 1.124 23 N CA 0.055 52.565 53.050 -0.899 0.000 0.843 23 N CB 0.707 38.350 38.487 -1.406 0.000 1.024 23 N HN -0.200 nan 8.380 nan 0.000 0.501 24 S N 0.255 115.627 115.700 -0.546 0.000 3.587 24 S HA -0.180 4.291 4.470 0.000 0.000 0.337 24 S C -0.034 174.443 174.600 -0.205 0.000 1.119 24 S CA 0.587 58.585 58.200 -0.337 0.000 0.976 24 S CB -1.898 61.140 63.200 -0.271 0.000 0.922 24 S HN 0.386 nan 8.310 nan 0.000 0.503 25 F N 0.670 120.499 119.950 -0.202 0.000 2.432 25 F HA 0.337 4.864 4.527 0.000 0.000 0.329 25 F C 1.109 176.832 175.800 -0.128 0.000 1.076 25 F CA -1.074 56.837 58.000 -0.147 0.000 1.018 25 F CB 1.283 40.184 39.000 -0.164 0.000 1.201 25 F HN -0.098 nan 8.300 nan 0.000 0.489 26 T N 4.053 118.697 114.554 0.150 0.000 2.727 26 T HA 0.228 4.578 4.350 0.000 0.000 0.298 26 T C -2.599 172.137 174.700 0.059 0.000 0.942 26 T CA -1.489 60.650 62.100 0.065 0.000 0.997 26 T CB 0.605 69.549 68.868 0.126 0.000 0.917 26 T HN 0.129 nan 8.240 nan 0.000 0.487 27 P HA 0.320 nan 4.420 nan 0.000 0.282 27 P C -1.136 176.064 177.300 -0.168 0.000 1.262 27 P CA -0.413 62.642 63.100 -0.076 0.000 0.773 27 P CB 0.295 31.916 31.700 -0.132 0.000 0.879 28 Y N 2.307 122.381 120.300 -0.377 0.000 2.409 28 Y HA 0.527 5.077 4.550 0.001 0.000 0.343 28 Y C -0.144 175.561 175.900 -0.325 0.000 0.973 28 Y CA -0.886 56.952 58.100 -0.437 0.000 1.064 28 Y CB 1.973 39.965 38.460 -0.780 0.000 1.207 28 Y HN 0.201 nan 8.280 nan 0.000 0.452 29 L N 4.025 125.238 121.223 -0.016 0.000 2.305 29 L HA 0.653 4.994 4.340 0.000 0.000 0.284 29 L C -1.243 175.715 176.870 0.147 0.000 1.013 29 L CA -0.641 54.249 54.840 0.083 0.000 0.819 29 L CB 1.194 43.310 42.059 0.094 0.000 1.227 29 L HN 0.403 nan 8.230 nan 0.000 0.417 30 V N 6.040 126.058 119.914 0.172 0.000 2.488 30 V HA 0.405 4.525 4.120 0.000 0.000 0.277 30 V C -0.084 176.083 176.094 0.122 0.000 1.046 30 V CA -0.389 62.013 62.300 0.168 0.000 0.986 30 V CB 1.246 33.157 31.823 0.148 0.000 0.989 30 V HN 0.537 nan 8.190 nan 0.000 0.475 31 V N 3.633 123.615 119.914 0.113 0.000 2.604 31 V HA 0.350 4.470 4.120 0.000 0.000 0.305 31 V C -0.364 175.775 176.094 0.076 0.000 1.043 31 V CA -0.737 61.611 62.300 0.079 0.000 0.888 31 V CB 2.160 34.032 31.823 0.082 0.000 0.995 31 V HN 0.924 nan 8.190 nan 0.000 0.429 32 D N 3.803 124.238 120.400 0.058 0.000 2.422 32 D HA 0.358 4.998 4.640 0.000 0.000 0.227 32 D C 0.922 177.290 176.300 0.113 0.000 1.190 32 D CA -0.015 54.038 54.000 0.089 0.000 0.905 32 D CB 1.453 42.317 40.800 0.108 0.000 1.034 32 D HN 0.640 nan 8.370 nan 0.000 0.507 33 A N 2.924 125.803 122.820 0.099 0.000 2.239 33 A HA -0.040 4.280 4.320 0.000 0.000 0.209 33 A C 1.798 179.440 177.584 0.097 0.000 1.171 33 A CA 1.202 53.296 52.037 0.095 0.000 0.768 33 A CB -0.526 18.522 19.000 0.080 0.000 0.790 33 A HN 0.595 nan 8.150 nan 0.000 0.478 34 T N -4.662 109.957 114.554 0.108 0.000 3.060 34 T HA 0.120 4.470 4.350 0.000 0.000 0.249 34 T C 0.480 175.235 174.700 0.092 0.000 1.079 34 T CA -0.274 61.875 62.100 0.081 0.000 1.013 34 T CB -0.528 68.379 68.868 0.064 0.000 0.975 34 T HN 0.294 nan 8.240 nan 0.000 0.518 35 Y N 2.590 122.905 120.300 0.025 0.000 2.610 35 Y HA 0.355 4.905 4.550 0.000 0.000 0.332 35 Y C 0.409 176.326 175.900 0.029 0.000 1.201 35 Y CA -1.261 56.855 58.100 0.025 0.000 1.465 35 Y CB 0.202 38.670 38.460 0.013 0.000 1.283 35 Y HN 0.154 nan 8.280 nan 0.000 0.563 36 L N 6.301 127.327 121.223 -0.329 0.000 2.499 36 L HA 0.106 4.446 4.340 0.000 0.000 0.273 36 L C 1.297 178.189 176.870 0.037 0.000 1.195 36 L CA 1.041 55.794 54.840 -0.144 0.000 0.882 36 L CB -0.014 41.919 42.059 -0.209 0.000 1.133 36 L HN 1.104 nan 8.230 nan 0.000 0.483 37 G N 2.165 111.019 108.800 0.091 0.000 2.232 37 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 37 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 37 G C 0.154 175.197 174.900 0.239 0.000 0.996 37 G CA -0.148 45.062 45.100 0.185 0.000 0.626 37 G HN 0.392 nan 8.290 nan 0.000 0.509 38 V N 1.355 121.377 119.914 0.180 0.000 2.599 38 V HA 0.317 4.438 4.120 0.000 0.000 0.300 38 V C 0.616 176.770 176.094 0.099 0.000 1.034 38 V CA 0.890 63.266 62.300 0.128 0.000 1.115 38 V CB 1.278 33.164 31.823 0.104 0.000 0.934 38 V HN 0.514 nan 8.190 nan 0.000 0.485 39 N N 4.007 122.762 118.700 0.092 0.000 2.573 39 N HA 0.621 5.361 4.740 0.000 0.000 0.262 39 N C -1.037 174.440 175.510 -0.054 0.000 1.029 39 N CA -0.509 52.554 53.050 0.022 0.000 0.882 39 N CB 1.473 39.974 38.487 0.024 0.000 1.204 39 N HN 0.577 nan 8.380 nan 0.000 0.519 40 V N 0.929 120.795 119.914 -0.080 0.000 3.130 40 V HA 0.722 4.843 4.120 0.000 0.000 0.310 40 V C -2.691 173.295 176.094 -0.179 0.000 1.158 40 V CA -2.205 60.001 62.300 -0.158 0.000 1.029 40 V CB 1.167 32.932 31.823 -0.097 0.000 1.057 40 V HN 0.386 nan 8.190 nan 0.000 0.436 41 P HA 0.163 nan 4.420 nan 0.000 0.265 41 P C 1.168 178.432 177.300 -0.060 0.000 1.193 41 P CA 0.422 63.370 63.100 -0.253 0.000 0.765 41 P CB 0.900 32.291 31.700 -0.516 0.000 0.823 42 V N 2.524 122.424 119.914 -0.023 0.000 2.252 42 V HA -0.303 3.818 4.120 0.000 0.000 0.249 42 V C 1.905 178.033 176.094 0.057 0.000 1.056 42 V CA 2.083 64.392 62.300 0.015 0.000 1.022 42 V CB -1.466 30.360 31.823 0.004 0.000 0.641 42 V HN 0.578 nan 8.190 nan 0.000 0.445 43 E N 0.815 121.065 120.200 0.083 0.000 2.208 43 E HA -0.278 4.073 4.350 0.000 0.000 0.202 43 E C 0.813 177.415 176.600 0.003 0.000 1.014 43 E CA 1.756 58.189 56.400 0.055 0.000 0.819 43 E CB -0.947 28.807 29.700 0.091 0.000 0.735 43 E HN 0.783 nan 8.360 nan 0.000 0.469 44 Y N 0.736 121.047 120.300 0.017 0.000 2.817 44 Y HA 0.374 4.925 4.550 0.000 0.000 0.339 44 Y C -0.276 175.651 175.900 0.045 0.000 1.281 44 Y CA -0.587 57.550 58.100 0.060 0.000 1.564 44 Y CB 0.855 39.386 38.460 0.118 0.000 1.628 44 Y HN -0.238 nan 8.280 nan 0.000 0.489 45 V N 3.030 123.008 119.914 0.108 0.000 2.595 45 V HA 0.203 4.323 4.120 0.000 0.000 0.269 45 V C -0.757 175.368 176.094 0.052 0.000 0.982 45 V CA -1.279 61.072 62.300 0.084 0.000 0.873 45 V CB 1.156 33.015 31.823 0.061 0.000 1.051 45 V HN 0.487 nan 8.190 nan 0.000 0.466 46 K N 0.909 121.345 120.400 0.060 0.000 2.265 46 K HA 0.680 5.000 4.320 0.000 0.000 0.267 46 K C -0.154 176.472 176.600 0.044 0.000 0.994 46 K CA -0.491 55.821 56.287 0.040 0.000 0.860 46 K CB 1.442 33.964 32.500 0.038 0.000 1.099 46 K HN 0.371 nan 8.250 nan 0.000 0.448 47 D N 2.271 122.690 120.400 0.033 0.000 3.070 47 D HA -0.236 4.405 4.640 0.000 0.000 0.220 47 D C 0.928 177.252 176.300 0.041 0.000 1.176 47 D CA 2.067 56.087 54.000 0.033 0.000 0.924 47 D CB -1.091 39.728 40.800 0.031 0.000 1.124 47 D HN 1.116 nan 8.370 nan 0.000 0.411 48 G N -1.575 107.254 108.800 0.048 0.000 2.184 48 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 48 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 48 G C -0.044 174.898 174.900 0.070 0.000 0.975 48 G CA 0.504 45.638 45.100 0.057 0.000 0.642 48 G HN 0.379 nan 8.290 nan 0.000 0.536 49 Q N 0.413 120.255 119.800 0.070 0.000 2.333 49 Q HA 0.704 5.044 4.340 0.000 0.000 0.265 49 Q C 0.609 176.667 176.000 0.097 0.000 0.989 49 Q CA -0.388 55.462 55.803 0.079 0.000 0.842 49 Q CB 1.819 30.597 28.738 0.066 0.000 1.262 49 Q HN 0.900 nan 8.270 nan 0.000 0.451 50 I N -1.998 118.643 120.570 0.118 0.000 3.239 50 I HA 0.837 5.007 4.170 0.000 0.000 0.314 50 I C -0.768 175.456 176.117 0.178 0.000 1.126 50 I CA -1.427 59.965 61.300 0.154 0.000 0.973 50 I CB 2.265 40.369 38.000 0.174 0.000 1.252 50 I HN 0.102 nan 8.210 nan 0.000 0.463 51 V N 3.114 123.162 119.914 0.223 0.000 2.577 51 V HA 0.506 4.626 4.120 0.000 0.000 0.303 51 V C -0.323 175.941 176.094 0.284 0.000 1.042 51 V CA -0.422 62.040 62.300 0.269 0.000 0.872 51 V CB 1.659 33.680 31.823 0.329 0.000 0.998 51 V HN 0.520 nan 8.190 nan 0.000 0.423 52 L N 3.431 124.773 121.223 0.199 0.000 2.334 52 L HA 0.594 4.934 4.340 0.000 0.000 0.276 52 L C -0.021 176.687 176.870 -0.271 0.000 1.014 52 L CA -0.614 54.284 54.840 0.097 0.000 0.815 52 L CB 1.860 44.050 42.059 0.219 0.000 1.268 52 L HN 0.566 nan 8.230 nan 0.000 0.428 53 N N 2.945 121.337 118.700 -0.512 0.000 2.408 53 N HA 0.252 4.993 4.740 0.000 0.000 0.257 53 N C -0.137 175.004 175.510 -0.615 0.000 1.064 53 N CA -0.084 52.371 53.050 -0.991 0.000 0.952 53 N CB 1.054 39.073 38.487 -0.779 0.000 1.093 53 N HN 0.589 nan 8.380 nan 0.000 0.490 54 L N 1.797 122.705 121.223 -0.525 0.000 2.818 54 L HA 0.169 4.509 4.340 0.000 0.000 0.243 54 L C 0.855 177.616 176.870 -0.182 0.000 1.185 54 L CA -0.313 54.278 54.840 -0.415 0.000 0.988 54 L CB -0.346 41.610 42.059 -0.171 0.000 1.292 54 L HN 0.454 nan 8.230 nan 0.000 0.519 55 S N -0.155 115.409 115.700 -0.227 0.000 2.579 55 S HA 0.265 4.736 4.470 0.000 0.000 0.275 55 S C 1.465 176.013 174.600 -0.087 0.000 1.345 55 S CA 0.042 58.167 58.200 -0.125 0.000 1.031 55 S CB 1.883 65.004 63.200 -0.132 0.000 0.892 55 S HN 0.233 nan 8.310 nan 0.000 0.529 56 A N 2.132 124.935 122.820 -0.028 0.000 1.933 56 A HA -0.050 4.270 4.320 0.000 0.000 0.218 56 A C 2.440 180.001 177.584 -0.038 0.000 1.175 56 A CA 1.786 53.814 52.037 -0.014 0.000 0.628 56 A CB -1.503 17.501 19.000 0.006 0.000 0.814 56 A HN 1.344 nan 8.150 nan 0.000 0.444 57 S N -0.634 115.037 115.700 -0.048 0.000 2.453 57 S HA 0.263 4.733 4.470 0.000 0.000 0.231 57 S C 1.671 176.236 174.600 -0.059 0.000 1.005 57 S CA 0.932 59.105 58.200 -0.044 0.000 0.949 57 S CB -0.230 62.947 63.200 -0.039 0.000 0.774 57 S HN 0.857 nan 8.310 nan 0.000 0.510 58 A N 1.208 123.972 122.820 -0.093 0.000 2.308 58 A HA 0.433 4.753 4.320 0.000 0.000 0.217 58 A C 1.077 178.595 177.584 -0.111 0.000 1.216 58 A CA 0.490 52.456 52.037 -0.117 0.000 0.864 58 A CB -0.184 18.715 19.000 -0.167 0.000 0.902 58 A HN 0.663 nan 8.150 nan 0.000 0.499 59 T N -4.031 110.464 114.554 -0.098 0.000 2.901 59 T HA 0.662 5.013 4.350 0.000 0.000 0.293 59 T C -0.175 174.543 174.700 0.029 0.000 1.084 59 T CA -0.173 61.903 62.100 -0.040 0.000 1.008 59 T CB 1.694 70.402 68.868 -0.267 0.000 1.170 59 T HN 0.640 nan 8.240 nan 0.000 0.509 60 G N 0.288 109.159 108.800 0.119 0.000 2.542 60 G HA2 0.529 4.490 3.960 0.000 0.000 0.311 60 G HA3 0.529 4.490 3.960 0.000 0.000 0.311 60 G C -0.166 174.807 174.900 0.122 0.000 1.298 60 G CA -0.981 44.175 45.100 0.093 0.000 0.973 60 G HN 0.899 nan 8.290 nan 0.000 0.487 61 N N -0.761 117.987 118.700 0.081 0.000 2.727 61 N HA -0.167 4.573 4.740 0.000 0.000 0.249 61 N C 0.152 175.729 175.510 0.112 0.000 1.048 61 N CA 0.392 53.492 53.050 0.083 0.000 0.714 61 N CB -0.662 37.876 38.487 0.085 0.000 0.959 61 N HN 0.530 nan 8.380 nan 0.000 0.544 62 L N 0.984 122.256 121.223 0.080 0.000 2.499 62 L HA 0.019 4.360 4.340 0.000 0.000 0.273 62 L C 0.428 177.312 176.870 0.024 0.000 1.195 62 L CA 0.895 55.773 54.840 0.065 0.000 0.882 62 L CB 0.408 42.416 42.059 -0.085 0.000 1.133 62 L HN 0.121 nan 8.230 nan 0.000 0.483 63 Q N 5.970 125.813 119.800 0.072 0.000 2.310 63 Q HA 0.493 4.833 4.340 0.000 0.000 0.270 63 Q C -1.283 174.683 176.000 -0.056 0.000 1.025 63 Q CA -0.405 55.410 55.803 0.020 0.000 0.772 63 Q CB 1.969 30.791 28.738 0.139 0.000 1.253 63 Q HN 0.627 nan 8.270 nan 0.000 0.450 64 L N 2.544 123.663 121.223 -0.173 0.000 2.371 64 L HA 0.392 4.732 4.340 0.000 0.000 0.262 64 L C -0.056 176.642 176.870 -0.288 0.000 1.054 64 L CA -0.274 54.428 54.840 -0.229 0.000 0.924 64 L CB 1.172 43.066 42.059 -0.275 0.000 1.295 64 L HN 0.557 nan 8.230 nan 0.000 0.441 65 T N -0.047 114.261 114.554 -0.411 0.000 2.881 65 T HA 0.148 4.498 4.350 0.000 0.000 0.278 65 T C 1.179 175.622 174.700 -0.427 0.000 0.982 65 T CA -0.384 61.399 62.100 -0.528 0.000 0.989 65 T CB 1.230 69.442 68.868 -1.093 0.000 1.058 65 T HN 0.410 nan 8.240 nan 0.000 0.529 66 N N 1.085 119.571 118.700 -0.356 0.000 2.309 66 N HA -0.037 4.703 4.740 0.000 0.000 0.182 66 N C 0.993 176.413 175.510 -0.149 0.000 1.018 66 N CA 0.918 53.822 53.050 -0.243 0.000 0.876 66 N CB 0.094 38.487 38.487 -0.157 0.000 0.972 66 N HN 0.482 nan 8.380 nan 0.000 0.434 67 D N -1.235 119.046 120.400 -0.198 0.000 2.417 67 D HA 0.110 4.750 4.640 0.000 0.000 0.207 67 D C -0.098 176.229 176.300 0.045 0.000 1.075 67 D CA 0.222 54.216 54.000 -0.009 0.000 0.851 67 D CB 0.741 41.625 40.800 0.141 0.000 0.976 67 D HN 0.236 nan 8.370 nan 0.000 0.505 68 F N -0.879 119.015 119.950 -0.094 0.000 2.807 68 F HA 0.508 5.035 4.527 0.000 0.000 0.316 68 F C -1.986 173.709 175.800 -0.174 0.000 1.162 68 F CA -1.552 56.322 58.000 -0.210 0.000 0.910 68 F CB 0.481 39.295 39.000 -0.310 0.000 1.314 68 F HN -0.410 nan 8.300 nan 0.000 0.454 69 I N 1.986 122.636 120.570 0.134 0.000 2.404 69 I HA 0.596 4.766 4.170 0.000 0.000 0.293 69 I C -0.713 175.559 176.117 0.258 0.000 0.992 69 I CA -0.302 61.088 61.300 0.151 0.000 1.149 69 I CB 1.855 39.911 38.000 0.094 0.000 1.315 69 I HN 0.742 nan 8.210 nan 0.000 0.446 70 Q N 6.610 126.624 119.800 0.356 0.000 2.340 70 Q HA 0.736 5.076 4.340 0.000 0.000 0.276 70 Q C -1.856 174.335 176.000 0.317 0.000 1.048 70 Q CA -0.621 55.328 55.803 0.243 0.000 0.832 70 Q CB 2.404 31.320 28.738 0.296 0.000 1.373 70 Q HN 0.575 nan 8.270 nan 0.000 0.409 71 F N -0.291 119.702 119.950 0.073 0.000 2.858 71 F HA 0.582 5.109 4.527 0.000 0.000 0.319 71 F C -1.786 174.046 175.800 0.054 0.000 1.166 71 F CA -1.189 56.840 58.000 0.050 0.000 0.899 71 F CB 1.001 40.016 39.000 0.026 0.000 1.332 71 F HN 0.364 nan 8.300 nan 0.000 0.461 72 N N 0.945 119.810 118.700 0.276 0.000 2.370 72 N HA 0.807 5.547 4.740 0.000 0.000 0.303 72 N C -1.308 174.392 175.510 0.318 0.000 1.103 72 N CA -0.496 52.656 53.050 0.170 0.000 0.848 72 N CB 2.134 40.689 38.487 0.112 0.000 1.235 72 N HN 1.045 nan 8.380 nan 0.000 0.496 73 A N 0.992 123.979 122.820 0.280 0.000 2.587 73 A HA 0.591 4.911 4.320 0.000 0.000 0.293 73 A C -0.882 176.811 177.584 0.181 0.000 1.087 73 A CA -0.710 51.467 52.037 0.233 0.000 0.692 73 A CB 1.684 20.875 19.000 0.318 0.000 1.291 73 A HN 0.625 nan 8.150 nan 0.000 0.407 74 R N 0.468 120.956 120.500 -0.019 0.000 2.229 74 R HA 0.614 4.954 4.340 0.000 0.000 0.328 74 R C -1.915 174.285 176.300 -0.166 0.000 1.009 74 R CA -0.120 55.985 56.100 0.008 0.000 0.864 74 R CB 0.372 30.662 30.300 -0.017 0.000 1.085 74 R HN 0.499 nan 8.270 nan 0.000 0.453 75 F N 4.063 123.992 119.950 -0.034 0.000 2.403 75 F HA 0.326 4.854 4.527 0.000 0.000 0.355 75 F C 0.122 175.938 175.800 0.027 0.000 1.119 75 F CA -0.855 57.118 58.000 -0.046 0.000 1.007 75 F CB 1.782 40.707 39.000 -0.125 0.000 1.194 75 F HN 0.525 nan 8.300 nan 0.000 0.443 76 K N 2.510 123.005 120.400 0.158 0.000 3.451 76 K HA -0.213 4.107 4.320 0.000 0.000 0.273 76 K C 0.969 177.630 176.600 0.100 0.000 0.944 76 K CA 0.672 57.040 56.287 0.136 0.000 0.734 76 K CB -1.368 31.240 32.500 0.179 0.000 1.437 76 K HN 1.212 nan 8.250 nan 0.000 0.454 77 G N -1.380 107.461 108.800 0.069 0.000 2.168 77 G HA2 -0.318 3.643 3.960 0.000 0.000 0.263 77 G HA3 -0.318 3.643 3.960 0.000 0.000 0.263 77 G C 0.057 174.995 174.900 0.064 0.000 0.977 77 G CA 0.275 45.408 45.100 0.055 0.000 0.659 77 G HN 0.349 nan 8.290 nan 0.000 0.533 78 V N 0.503 120.474 119.914 0.094 0.000 2.483 78 V HA 0.688 4.808 4.120 0.000 0.000 0.297 78 V C 0.528 176.696 176.094 0.122 0.000 1.027 78 V CA -0.205 62.150 62.300 0.092 0.000 0.855 78 V CB 1.744 33.619 31.823 0.087 0.000 0.995 78 V HN 0.513 nan 8.190 nan 0.000 0.424 79 S N 5.944 121.696 115.700 0.087 0.000 2.528 79 S HA 0.605 5.075 4.470 0.000 0.000 0.277 79 S C -0.173 174.474 174.600 0.078 0.000 1.297 79 S CA -0.320 57.937 58.200 0.095 0.000 1.052 79 S CB 0.134 63.370 63.200 0.060 0.000 0.917 79 S HN 0.728 nan 8.310 nan 0.000 0.492 80 R N 2.475 123.036 120.500 0.100 0.000 2.774 80 R HA 0.371 4.711 4.340 0.000 0.000 0.272 80 R C -1.302 174.982 176.300 -0.028 0.000 1.000 80 R CA -0.859 55.242 56.100 0.001 0.000 0.906 80 R CB 1.804 32.044 30.300 -0.100 0.000 1.227 80 R HN 0.708 nan 8.270 nan 0.000 0.468 81 E N 2.641 122.784 120.200 -0.094 0.000 2.175 81 E HA 0.354 4.704 4.350 0.000 0.000 0.278 81 E C -0.968 175.492 176.600 -0.234 0.000 0.969 81 E CA -0.527 55.789 56.400 -0.140 0.000 0.796 81 E CB 0.999 30.640 29.700 -0.098 0.000 1.104 81 E HN 0.326 nan 8.360 nan 0.000 0.395 82 L N 4.590 125.563 121.223 -0.417 0.000 2.317 82 L HA 0.459 4.799 4.340 0.000 0.000 0.281 82 L C -0.865 175.816 176.870 -0.315 0.000 1.024 82 L CA -1.157 53.413 54.840 -0.451 0.000 0.810 82 L CB 1.013 42.626 42.059 -0.744 0.000 1.240 82 L HN 0.636 nan 8.230 nan 0.000 0.427 83 Y N 3.620 123.754 120.300 -0.278 0.000 2.338 83 Y HA 0.632 5.183 4.550 0.000 0.000 0.333 83 Y C -1.110 174.728 175.900 -0.104 0.000 0.968 83 Y CA -0.759 57.219 58.100 -0.204 0.000 1.123 83 Y CB 1.488 39.805 38.460 -0.238 0.000 1.165 83 Y HN 0.434 nan 8.280 nan 0.000 0.452 84 I N 9.495 129.735 120.570 -0.551 0.000 2.439 84 I HA 0.436 4.607 4.170 0.000 0.000 0.283 84 I C -2.378 173.465 176.117 -0.457 0.000 1.023 84 I CA -2.064 59.011 61.300 -0.376 0.000 1.100 84 I CB 1.666 39.586 38.000 -0.134 0.000 1.238 84 I HN 0.507 nan 8.210 nan 0.000 0.445 88 A N 0.331 122.475 122.820 -1.126 0.000 2.178 88 A HA 0.738 5.059 4.320 0.000 0.000 0.211 88 A C 1.460 178.885 177.584 -0.266 0.000 1.157 88 A CA 1.278 52.955 52.037 -0.600 0.000 0.780 88 A CB -0.111 18.712 19.000 -0.294 0.000 0.828 88 A HN 1.341 nan 8.150 nan 0.000 0.476 89 A N 0.214 122.870 122.820 -0.273 0.000 2.347 89 A HA 0.578 4.898 4.320 0.000 0.000 0.287 89 A C 0.773 178.424 177.584 0.111 0.000 1.199 89 A CA -0.326 51.683 52.037 -0.046 0.000 0.851 89 A CB -0.109 18.857 19.000 -0.056 0.000 1.118 89 A HN 0.408 nan 8.150 nan 0.000 0.525 90 L N 1.453 122.774 121.223 0.162 0.000 2.470 90 L HA 0.458 4.798 4.340 0.000 0.000 0.219 90 L C 0.971 177.864 176.870 0.038 0.000 1.071 90 L CA 0.855 55.792 54.840 0.163 0.000 0.850 90 L CB -0.154 41.943 42.059 0.063 0.000 1.040 90 L HN 0.771 nan 8.230 nan 0.000 0.475 91 A N 0.074 122.846 122.820 -0.079 0.000 2.597 91 A HA 0.680 5.000 4.320 0.000 0.000 0.292 91 A C -1.859 175.602 177.584 -0.205 0.000 1.057 91 A CA -0.350 51.406 52.037 -0.469 0.000 0.674 91 A CB 1.717 20.581 19.000 -0.226 0.000 1.278 91 A HN -0.010 nan 8.150 nan 0.000 0.416 92 I N 0.933 121.334 120.570 -0.281 0.000 2.619 92 I HA 0.800 4.970 4.170 0.000 0.000 0.292 92 I C -1.531 174.653 176.117 0.111 0.000 1.100 92 I CA -0.746 60.557 61.300 0.005 0.000 1.043 92 I CB 1.938 40.018 38.000 0.134 0.000 1.239 92 I HN 1.022 nan 8.210 nan 0.000 0.420 93 Y N 5.174 125.504 120.300 0.050 0.000 2.689 93 Y HA 0.842 5.392 4.550 0.000 0.000 0.333 93 Y C -1.197 174.756 175.900 0.087 0.000 1.208 93 Y CA -1.230 56.901 58.100 0.052 0.000 1.055 93 Y CB 0.794 39.239 38.460 -0.026 0.000 1.304 93 Y HN 0.583 nan 8.280 nan 0.000 0.455 94 A N 2.138 125.068 122.820 0.184 0.000 2.328 94 A HA 0.440 4.760 4.320 0.000 0.000 0.284 94 A C 1.123 178.728 177.584 0.035 0.000 1.160 94 A CA -0.383 51.635 52.037 -0.032 0.000 0.818 94 A CB 0.396 19.119 19.000 -0.461 0.000 1.087 94 A HN 0.980 nan 8.150 nan 0.000 0.504 95 R N 1.718 122.198 120.500 -0.034 0.000 2.120 95 R HA -0.162 4.178 4.340 0.000 0.000 0.234 95 R C 0.753 177.015 176.300 -0.064 0.000 1.123 95 R CA 1.811 57.863 56.100 -0.079 0.000 0.975 95 R CB -0.322 29.872 30.300 -0.178 0.000 0.866 95 R HN 0.658 nan 8.270 nan 0.000 0.446 96 E N 1.807 121.939 120.200 -0.113 0.000 2.013 96 E HA -0.219 4.131 4.350 0.000 0.000 0.202 96 E C 1.271 177.787 176.600 -0.139 0.000 1.018 96 E CA 2.203 58.527 56.400 -0.127 0.000 0.834 96 E CB -0.234 29.367 29.700 -0.165 0.000 0.770 96 E HN 0.850 nan 8.360 nan 0.000 0.459 97 N N -2.306 116.254 118.700 -0.232 0.000 2.171 97 N HA 0.159 4.899 4.740 0.000 0.000 0.212 97 N C 0.803 176.250 175.510 -0.106 0.000 1.184 97 N CA 0.371 53.332 53.050 -0.147 0.000 0.888 97 N CB 1.254 39.656 38.487 -0.141 0.000 1.038 97 N HN 0.237 nan 8.380 nan 0.000 0.517 98 G N 1.026 109.786 108.800 -0.066 0.000 2.162 98 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 98 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 98 G C -0.396 174.488 174.900 -0.026 0.000 0.976 98 G CA 0.396 45.464 45.100 -0.055 0.000 0.655 98 G HN 0.558 nan 8.290 nan 0.000 0.533 99 D N 0.638 121.043 120.400 0.009 0.000 2.389 99 D HA 0.576 5.216 4.640 0.000 0.000 0.247 99 D C 0.897 177.312 176.300 0.192 0.000 1.128 99 D CA 1.669 55.724 54.000 0.091 0.000 0.884 99 D CB 0.714 41.626 40.800 0.186 0.000 1.194 99 D HN 1.044 nan 8.370 nan 0.000 0.441 100 G N 0.621 109.491 108.800 0.117 0.000 2.399 100 G HA2 0.443 4.404 3.960 0.000 0.000 0.256 100 G HA3 0.443 4.404 3.960 0.000 0.000 0.256 100 G C -1.056 173.730 174.900 -0.190 0.000 1.236 100 G CA -0.054 45.095 45.100 0.081 0.000 0.914 100 G HN 0.916 nan 8.290 nan 0.000 0.482 104 E N 2.590 122.923 120.200 0.222 0.000 2.383 104 E HA 0.265 4.615 4.350 0.000 0.000 0.264 104 E C -2.354 174.338 176.600 0.154 0.000 1.050 104 E CA -1.635 54.847 56.400 0.138 0.000 0.896 104 E CB 0.514 30.278 29.700 0.106 0.000 0.982 104 E HN 0.143 nan 8.360 nan 0.000 0.424 105 P HA 0.054 nan 4.420 nan 0.000 0.271 105 P C -0.985 176.394 177.300 0.132 0.000 1.218 105 P CA 0.341 63.522 63.100 0.135 0.000 0.780 105 P CB 0.584 32.344 31.700 0.100 0.000 0.901 106 E N 1.284 121.585 120.200 0.169 0.000 2.275 106 E HA 0.079 4.429 4.350 0.000 0.000 0.270 106 E C 0.443 177.058 176.600 0.025 0.000 0.882 106 E CA -0.600 55.842 56.400 0.071 0.000 0.758 106 E CB 1.524 31.238 29.700 0.023 0.000 1.195 106 E HN 0.362 nan 8.360 nan 0.000 0.419 107 E N 2.435 122.625 120.200 -0.017 0.000 2.065 107 E HA -0.232 4.119 4.350 0.000 0.000 0.201 107 E C 1.957 178.535 176.600 -0.038 0.000 1.016 107 E CA 1.416 57.809 56.400 -0.012 0.000 0.818 107 E CB -0.238 29.450 29.700 -0.021 0.000 0.749 107 E HN 0.653 nan 8.360 nan 0.000 0.453 108 I N -0.841 119.639 120.570 -0.151 0.000 2.248 108 I HA -0.282 3.889 4.170 0.000 0.000 0.248 108 I C 1.768 177.840 176.117 -0.075 0.000 1.107 108 I CA 1.615 62.812 61.300 -0.172 0.000 1.373 108 I CB -1.887 35.928 38.000 -0.309 0.000 1.055 108 I HN 0.075 nan 8.210 nan 0.000 0.418 109 Y N 1.503 121.860 120.300 0.095 0.000 2.621 109 Y HA -0.096 4.454 4.550 0.000 0.000 0.330 109 Y C 1.903 177.950 175.900 0.246 0.000 1.219 109 Y CA 0.478 58.676 58.100 0.165 0.000 1.286 109 Y CB -0.276 38.232 38.460 0.080 0.000 1.053 109 Y HN 0.398 nan 8.280 nan 0.000 0.498 110 D N -0.512 120.038 120.400 0.250 0.000 2.766 110 D HA -0.055 4.585 4.640 0.000 0.000 0.284 110 D C 1.511 177.872 176.300 0.103 0.000 1.050 110 D CA 0.567 54.669 54.000 0.171 0.000 0.945 110 D CB 0.226 41.094 40.800 0.113 0.000 1.272 110 D HN 0.217 nan 8.370 nan 0.000 0.482 111 E N -0.171 120.079 120.200 0.082 0.000 2.285 111 E HA -0.016 4.334 4.350 0.000 0.000 0.194 111 E C 1.415 178.057 176.600 0.070 0.000 0.997 111 E CA 0.211 56.643 56.400 0.052 0.000 0.845 111 E CB 0.344 30.062 29.700 0.030 0.000 0.782 111 E HN 0.206 nan 8.360 nan 0.000 0.491 112 L N 1.218 122.518 121.223 0.129 0.000 2.554 112 L HA 0.068 4.409 4.340 0.000 0.000 0.226 112 L C 0.394 177.369 176.870 0.176 0.000 1.137 112 L CA 0.504 55.449 54.840 0.175 0.000 0.863 112 L CB -0.146 42.072 42.059 0.265 0.000 0.985 112 L HN -0.102 nan 8.230 nan 0.000 0.451 113 N N 1.224 119.976 118.700 0.088 0.000 2.421 113 N HA 0.243 4.983 4.740 0.000 0.000 0.260 113 N C -0.922 174.505 175.510 -0.138 0.000 1.173 113 N CA 0.242 53.175 53.050 -0.195 0.000 0.960 113 N CB -0.026 38.235 38.487 -0.378 0.000 1.273 113 N HN 0.298 nan 8.380 nan 0.000 0.497 114 I N 0.746 121.264 120.570 -0.086 0.000 2.787 114 I HA 0.212 4.383 4.170 0.000 0.000 0.294 114 I C -1.067 175.040 176.117 -0.017 0.000 1.365 114 I CA -0.731 60.541 61.300 -0.045 0.000 1.029 114 I CB 1.699 39.697 38.000 -0.005 0.000 1.313 114 I HN 0.331 nan 8.210 nan 0.000 0.431 115 E N 7.420 127.607 120.200 -0.022 0.000 2.217 115 E HA 0.274 4.624 4.350 0.000 0.000 0.279 115 E C -2.225 174.378 176.600 0.004 0.000 1.068 115 E CA -1.398 55.000 56.400 -0.003 0.000 0.882 115 E CB 0.493 30.184 29.700 -0.014 0.000 1.039 115 E HN 0.367 nan 8.360 nan 0.000 0.418 116 P HA 0.067 nan 4.420 nan 0.000 0.274 116 P C -0.964 176.315 177.300 -0.034 0.000 1.256 116 P CA -0.412 62.687 63.100 -0.003 0.000 0.795 116 P CB 0.606 32.306 31.700 -0.000 0.000 1.038 117 D N -0.634 119.739 120.400 -0.044 0.000 2.389 117 D HA 0.195 4.835 4.640 0.000 0.000 0.247 117 D C 0.908 177.158 176.300 -0.084 0.000 1.128 117 D CA 0.459 54.428 54.000 -0.053 0.000 0.884 117 D CB 0.269 41.042 40.800 -0.045 0.000 1.194 117 D HN 0.352 nan 8.370 nan 0.000 0.441 118 T N -1.998 112.508 114.554 -0.080 0.000 3.043 118 T HA 0.136 4.486 4.350 0.000 0.000 0.272 118 T C 0.267 174.917 174.700 -0.084 0.000 0.990 118 T CA -0.455 61.583 62.100 -0.104 0.000 0.897 118 T CB 0.384 69.193 68.868 -0.098 0.000 1.111 118 T HN 0.122 nan 8.240 nan 0.000 0.529 119 E N 1.992 122.153 120.200 -0.064 0.000 2.207 119 E HA 0.445 4.795 4.350 0.000 0.000 0.270 119 E C -0.376 176.195 176.600 -0.048 0.000 0.927 119 E CA -0.737 55.631 56.400 -0.052 0.000 0.799 119 E CB 1.240 30.916 29.700 -0.041 0.000 1.172 119 E HN 0.245 nan 8.360 nan 0.000 0.404 120 Q N 1.448 121.221 119.800 -0.044 0.000 2.421 120 Q HA 0.268 4.608 4.340 0.000 0.000 0.255 120 Q C -1.618 174.364 176.000 -0.030 0.000 1.013 120 Q CA -1.116 54.664 55.803 -0.038 0.000 0.895 120 Q CB -0.499 28.218 28.738 -0.035 0.000 1.271 120 Q HN 0.303 nan 8.270 nan 0.000 0.460 121 P HA 0.000 nan 4.420 nan 0.000 0.216 121 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 121 P CB 0.000 31.689 31.700 -0.019 0.000 0.726