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 1x7t_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SXPRHYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.968 174.990 -0.036 0.000 1.270 10 C CA 0.000 nan 59.018 nan 0.000 1.963 10 C CB 0.000 nan 27.740 nan 0.000 2.134 11 P HA 0.375 nan 4.420 nan 0.000 0.262 11 P C -0.421 176.840 177.300 -0.064 0.000 1.304 11 P CA 0.465 63.576 63.100 0.019 0.000 0.859 11 P CB 0.137 31.937 31.700 0.167 0.000 1.310 12 L N 0.204 121.296 121.223 -0.217 0.000 2.441 12 L HA 0.749 5.091 4.340 0.003 0.000 0.270 12 L C -0.830 175.946 176.870 -0.157 0.000 0.973 12 L CA -0.730 53.947 54.840 -0.271 0.000 0.842 12 L CB 1.427 43.096 42.059 -0.651 0.000 1.239 12 L HN -0.135 nan 8.230 nan 0.000 0.406 13 M N 4.292 123.836 119.600 -0.093 0.000 2.464 13 M HA 0.878 5.360 4.480 0.003 0.000 0.308 13 M C -1.504 174.753 176.300 -0.071 0.000 1.127 13 M CA -0.563 54.691 55.300 -0.077 0.000 0.913 13 M CB 2.017 34.581 32.600 -0.059 0.000 1.689 13 M HN 0.315 nan 8.290 nan 0.000 0.445 14 V N 1.487 121.357 119.914 -0.073 0.000 2.540 14 V HA 0.852 4.974 4.120 0.003 0.000 0.302 14 V C -0.269 175.782 176.094 -0.072 0.000 1.035 14 V CA -1.045 61.212 62.300 -0.071 0.000 0.873 14 V CB 1.537 33.315 31.823 -0.075 0.000 0.992 14 V HN 1.011 nan 8.190 nan 0.000 0.428 15 K N 3.672 124.030 120.400 -0.069 0.000 2.443 15 K HA 0.824 5.146 4.320 0.003 0.000 0.252 15 K C -1.532 175.020 176.600 -0.080 0.000 0.933 15 K CA -0.428 55.817 56.287 -0.070 0.000 0.792 15 K CB 1.926 34.394 32.500 -0.054 0.000 1.185 15 K HN 0.582 nan 8.250 nan 0.000 0.425 16 V N 5.050 124.902 119.914 -0.104 0.000 2.577 16 V HA 0.574 4.696 4.120 0.003 0.000 0.303 16 V C -0.416 175.596 176.094 -0.137 0.000 1.042 16 V CA -0.871 61.346 62.300 -0.138 0.000 0.872 16 V CB 1.642 33.335 31.823 -0.216 0.000 0.998 16 V HN 0.799 nan 8.190 nan 0.000 0.423 17 L N 3.130 124.292 121.223 -0.102 0.000 2.342 17 L HA 0.640 4.982 4.340 0.003 0.000 0.271 17 L C -0.761 176.079 176.870 -0.050 0.000 1.008 17 L CA -0.548 54.256 54.840 -0.060 0.000 0.818 17 L CB 2.257 44.311 42.059 -0.009 0.000 1.296 17 L HN 0.609 nan 8.230 nan 0.000 0.427 18 D N 1.533 121.930 120.400 -0.005 0.000 2.373 18 D HA 0.332 4.974 4.640 0.003 0.000 0.227 18 D C 0.416 176.820 176.300 0.175 0.000 1.091 18 D CA -0.352 53.706 54.000 0.095 0.000 0.840 18 D CB 2.201 43.069 40.800 0.113 0.000 1.060 18 D HN 0.598 nan 8.370 nan 0.000 0.502 19 A N 3.307 126.271 122.820 0.240 0.000 2.206 19 A HA 0.036 4.358 4.320 0.003 0.000 0.211 19 A C 1.839 179.544 177.584 0.203 0.000 1.158 19 A CA 0.419 52.572 52.037 0.193 0.000 0.761 19 A CB 0.154 19.263 19.000 0.182 0.000 0.801 19 A HN 0.483 nan 8.150 nan 0.000 0.473 20 V N -0.808 119.283 119.914 0.295 0.000 2.599 20 V HA -0.046 4.076 4.120 0.003 0.000 0.245 20 V C 2.308 178.516 176.094 0.190 0.000 1.046 20 V CA 1.687 64.135 62.300 0.247 0.000 1.065 20 V CB -0.435 31.594 31.823 0.344 0.000 0.703 20 V HN 0.519 nan 8.190 nan 0.000 0.464 21 R N -0.040 120.580 120.500 0.200 0.000 2.308 21 R HA 0.338 4.680 4.340 0.003 0.000 0.202 21 R C 1.287 177.647 176.300 0.100 0.000 0.898 21 R CA 0.617 56.798 56.100 0.136 0.000 1.046 21 R CB 0.466 30.846 30.300 0.134 0.000 1.026 21 R HN 0.470 nan 8.270 nan 0.000 0.512 22 G N 1.821 110.682 108.800 0.101 0.000 2.351 22 G HA2 -0.282 3.680 3.960 0.003 0.000 0.297 22 G HA3 -0.282 3.680 3.960 0.003 0.000 0.297 22 G C -0.212 174.722 174.900 0.056 0.000 1.054 22 G CA 0.587 45.730 45.100 0.071 0.000 1.123 22 G HN 0.430 nan 8.290 nan 0.000 0.512 23 S N -1.037 114.698 115.700 0.058 0.000 2.638 23 S HA 0.895 5.367 4.470 0.003 0.000 0.274 23 S C -2.930 171.681 174.600 0.018 0.000 1.157 23 S CA -1.162 57.061 58.200 0.039 0.000 0.826 23 S CB 3.127 66.358 63.200 0.051 0.000 1.139 23 S HN 0.249 nan 8.310 nan 0.000 0.474 24 P HA 0.302 nan 4.420 nan 0.000 0.268 24 P C -0.835 176.438 177.300 -0.046 0.000 1.208 24 P CA -0.042 63.040 63.100 -0.031 0.000 0.777 24 P CB 0.206 31.890 31.700 -0.027 0.000 0.875 25 A N 2.790 125.526 122.820 -0.140 0.000 2.294 25 A HA 0.455 4.777 4.320 0.003 0.000 0.316 25 A C 0.194 177.677 177.584 -0.168 0.000 1.359 25 A CA -0.557 51.312 52.037 -0.280 0.000 0.956 25 A CB -0.282 18.289 19.000 -0.716 0.000 1.155 25 A HN 0.398 nan 8.150 nan 0.000 0.544 26 I N 2.456 123.030 120.570 0.007 0.000 2.440 26 I HA 0.319 4.491 4.170 0.003 0.000 0.294 26 I C 1.083 177.228 176.117 0.047 0.000 0.995 26 I CA -0.439 60.869 61.300 0.014 0.000 1.306 26 I CB 0.607 38.626 38.000 0.031 0.000 1.407 26 I HN 0.960 nan 8.210 nan 0.000 0.501 27 N N 2.092 120.792 118.700 -0.000 0.000 2.776 27 N HA -0.144 4.598 4.740 0.003 0.000 0.250 27 N C -0.491 175.028 175.510 0.015 0.000 1.112 27 N CA 0.548 53.602 53.050 0.007 0.000 0.733 27 N CB -0.972 37.529 38.487 0.023 0.000 1.097 27 N HN 0.480 nan 8.380 nan 0.000 0.558 28 V N 0.636 120.528 119.914 -0.037 0.000 2.432 28 V HA 0.605 4.727 4.120 0.003 0.000 0.271 28 V C 1.120 177.178 176.094 -0.060 0.000 1.046 28 V CA -0.301 61.960 62.300 -0.065 0.000 0.945 28 V CB 1.040 32.732 31.823 -0.219 0.000 0.992 28 V HN 0.399 nan 8.190 nan 0.000 0.471 29 A N 5.639 128.449 122.820 -0.018 0.000 2.440 29 A HA 0.593 4.916 4.320 0.003 0.000 0.251 29 A C -0.317 177.249 177.584 -0.029 0.000 1.089 29 A CA -0.151 51.870 52.037 -0.026 0.000 0.779 29 A CB 0.388 19.428 19.000 0.066 0.000 1.022 29 A HN 0.713 nan 8.150 nan 0.000 0.492 30 V N 4.442 124.277 119.914 -0.131 0.000 2.588 30 V HA 0.390 4.512 4.120 0.003 0.000 0.304 30 V C -0.548 175.366 176.094 -0.300 0.000 1.042 30 V CA -0.566 61.661 62.300 -0.122 0.000 0.877 30 V CB 1.614 33.362 31.823 -0.124 0.000 0.996 30 V HN 0.956 nan 8.190 nan 0.000 0.425 31 H N 2.950 121.925 119.070 -0.158 0.000 2.547 31 H HA 0.609 5.166 4.556 0.002 0.000 0.342 31 H C -1.104 173.955 175.328 -0.449 0.000 1.048 31 H CA -0.523 55.323 56.048 -0.337 0.000 1.204 31 H CB 2.505 32.045 29.762 -0.369 0.000 1.493 31 H HN 0.420 nan 8.280 nan 0.000 0.511 32 V N 4.579 124.255 119.914 -0.396 0.000 2.483 32 V HA 0.389 4.511 4.120 0.003 0.000 0.295 32 V C -0.470 175.379 176.094 -0.407 0.000 1.035 32 V CA -0.600 61.574 62.300 -0.210 0.000 0.896 32 V CB 1.017 32.898 31.823 0.096 0.000 0.986 32 V HN 0.487 nan 8.190 nan 0.000 0.447 33 F N 2.257 122.296 119.950 0.148 0.000 2.588 33 F HA 0.715 5.242 4.527 -0.000 0.000 0.314 33 F C 0.058 175.985 175.800 0.211 0.000 1.069 33 F CA -0.837 57.285 58.000 0.204 0.000 0.931 33 F CB 1.984 41.050 39.000 0.109 0.000 1.260 33 F HN 0.314 nan 8.300 nan 0.000 0.465 34 R N 1.660 122.394 120.500 0.390 0.000 2.637 34 R HA 0.360 4.702 4.340 0.003 0.000 0.291 34 R C -0.838 175.494 176.300 0.054 0.000 0.963 34 R CA -0.878 55.200 56.100 -0.038 0.000 0.901 34 R CB 1.560 31.675 30.300 -0.309 0.000 1.160 34 R HN 0.652 nan 8.270 nan 0.000 0.457 35 K N 2.775 123.016 120.400 -0.265 0.000 2.349 35 K HA 0.176 4.498 4.320 0.003 0.000 0.289 35 K C -0.482 175.897 176.600 -0.368 0.000 1.064 35 K CA -0.014 55.906 56.287 -0.612 0.000 0.947 35 K CB 1.017 33.013 32.500 -0.841 0.000 1.007 35 K HN 0.689 nan 8.250 nan 0.000 0.478 36 A N 3.270 125.921 122.820 -0.282 0.000 2.327 36 A HA 0.320 4.642 4.320 0.003 0.000 0.255 36 A C 1.203 178.672 177.584 -0.192 0.000 1.099 36 A CA 0.551 52.482 52.037 -0.176 0.000 0.801 36 A CB 0.427 19.362 19.000 -0.108 0.000 1.062 36 A HN 0.891 nan 8.150 nan 0.000 0.496 37 A N -0.329 122.411 122.820 -0.133 0.000 2.019 37 A HA -0.065 4.257 4.320 0.003 0.000 0.219 37 A C 1.600 179.110 177.584 -0.122 0.000 1.164 37 A CA 1.946 53.910 52.037 -0.121 0.000 0.644 37 A CB -1.134 nan 19.000 nan 0.000 0.805 37 A HN 1.266 nan 8.150 nan 0.000 0.449 38 D N -2.633 117.697 120.400 -0.117 0.000 2.338 38 D HA 0.151 4.793 4.640 0.003 0.000 0.239 38 D C 0.235 176.445 176.300 -0.151 0.000 1.095 38 D CA 0.859 54.793 54.000 -0.109 0.000 0.888 38 D CB -1.040 39.710 40.800 -0.083 0.000 0.899 38 D HN 0.532 nan 8.370 nan 0.000 0.525 39 D N -1.713 118.560 120.400 -0.212 0.000 3.077 39 D HA -0.227 4.415 4.640 0.003 0.000 0.217 39 D C 0.722 176.784 176.300 -0.397 0.000 1.162 39 D CA 1.422 55.240 54.000 -0.303 0.000 0.943 39 D CB -2.277 38.389 40.800 -0.224 0.000 1.122 39 D HN 0.989 nan 8.370 nan 0.000 0.413 40 T N -3.529 110.838 114.554 -0.311 0.000 2.902 40 T HA 0.533 4.885 4.350 0.003 0.000 0.280 40 T C -0.005 174.482 174.700 -0.355 0.000 0.992 40 T CA -0.707 61.222 62.100 -0.285 0.000 1.015 40 T CB 1.277 70.079 68.868 -0.110 0.000 1.044 40 T HN 0.372 nan 8.240 nan 0.000 0.520 41 W N 1.446 122.694 121.300 -0.086 0.000 2.342 41 W HA 0.378 5.039 4.660 0.003 0.000 0.310 41 W C 0.350 176.895 176.519 0.043 0.000 1.128 41 W CA -0.770 56.535 57.345 -0.068 0.000 1.322 41 W CB 0.440 29.756 29.460 -0.240 0.000 1.251 41 W HN 0.652 nan 8.180 nan 0.000 0.439 42 E N 4.881 125.286 120.200 0.340 0.000 2.259 42 E HA 0.166 4.518 4.350 0.003 0.000 0.281 42 E C -2.097 174.802 176.600 0.498 0.000 1.027 42 E CA -1.999 54.593 56.400 0.319 0.000 0.838 42 E CB 0.522 30.348 29.700 0.209 0.000 1.066 42 E HN -0.038 nan 8.360 nan 0.000 0.401 43 P HA -0.129 nan 4.420 nan 0.000 0.263 43 P C -0.834 176.624 177.300 0.263 0.000 1.175 43 P CA 0.670 63.963 63.100 0.322 0.000 0.761 43 P CB 0.293 32.123 31.700 0.218 0.000 0.794 44 F N 2.940 122.887 119.950 -0.006 0.000 2.570 44 F HA 0.582 5.109 4.527 0.000 0.000 0.290 44 F C -0.143 175.643 175.800 -0.024 0.000 0.910 44 F CA 0.487 58.513 58.000 0.043 0.000 1.119 44 F CB 0.466 39.558 39.000 0.152 0.000 0.922 44 F HN 0.381 nan 8.300 nan 0.000 0.703 45 A N -0.051 122.756 122.820 -0.021 0.000 2.601 45 A HA 0.699 5.021 4.320 0.003 0.000 0.291 45 A C -1.175 176.295 177.584 -0.190 0.000 1.075 45 A CA 0.089 52.035 52.037 -0.151 0.000 0.671 45 A CB 0.774 19.704 19.000 -0.116 0.000 1.277 45 A HN 0.633 nan 8.150 nan 0.000 0.417 46 S N -0.772 114.790 115.700 -0.230 0.000 2.567 46 S HA 0.932 5.404 4.470 0.003 0.000 0.270 46 S C -0.291 174.141 174.600 -0.279 0.000 1.152 46 S CA -0.001 57.987 58.200 -0.353 0.000 0.835 46 S CB 1.037 63.884 63.200 -0.589 0.000 1.115 46 S HN 2.626 nan 8.310 nan 0.000 0.459 47 G N 0.556 109.180 108.800 -0.293 0.000 2.554 47 G HA2 0.615 4.577 3.960 0.003 0.000 0.306 47 G HA3 0.615 4.577 3.960 0.003 0.000 0.306 47 G C -2.255 172.540 174.900 -0.175 0.000 1.320 47 G CA -0.919 44.064 45.100 -0.195 0.000 0.800 47 G HN 0.694 nan 8.290 nan 0.000 0.481 48 K N 0.862 121.190 120.400 -0.120 0.000 2.324 48 K HA 0.529 4.851 4.320 0.003 0.000 0.253 48 K C 0.028 176.578 176.600 -0.084 0.000 0.932 48 K CA -0.572 55.661 56.287 -0.091 0.000 0.799 48 K CB 1.989 34.452 32.500 -0.062 0.000 1.154 48 K HN 0.798 nan 8.250 nan 0.000 0.425 49 T N -0.720 113.782 114.554 -0.086 0.000 2.932 49 T HA 0.027 4.379 4.350 0.003 0.000 0.312 49 T C 0.944 175.607 174.700 -0.063 0.000 1.071 49 T CA -0.574 61.475 62.100 -0.084 0.000 1.128 49 T CB 0.808 69.612 68.868 -0.106 0.000 0.984 49 T HN 0.592 nan 8.240 nan 0.000 0.549 50 S N 1.063 116.728 115.700 -0.058 0.000 2.625 50 S HA 0.145 4.617 4.470 0.003 0.000 0.258 50 S C 1.248 175.827 174.600 -0.036 0.000 1.256 50 S CA -0.194 57.980 58.200 -0.044 0.000 0.983 50 S CB 0.265 63.439 63.200 -0.043 0.000 1.032 50 S HN 0.838 nan 8.310 nan 0.000 0.572 51 E N 0.387 120.571 120.200 -0.026 0.000 2.265 51 E HA -0.093 4.259 4.350 0.003 0.000 0.196 51 E C 1.745 178.333 176.600 -0.020 0.000 0.996 51 E CA 1.405 57.794 56.400 -0.018 0.000 0.832 51 E CB -0.349 29.342 29.700 -0.014 0.000 0.756 51 E HN 0.698 nan 8.360 nan 0.000 0.491 52 S N -1.682 114.001 115.700 -0.028 0.000 2.597 52 S HA 0.277 4.750 4.470 0.003 0.000 0.224 52 S C 1.372 175.949 174.600 -0.040 0.000 0.955 52 S CA 0.278 58.461 58.200 -0.028 0.000 0.933 52 S CB 0.235 63.418 63.200 -0.027 0.000 0.788 52 S HN 0.388 nan 8.310 nan 0.000 0.488 53 G N 0.586 109.356 108.800 -0.051 0.000 2.143 53 G HA2 -0.229 3.733 3.960 0.003 0.000 0.248 53 G HA3 -0.229 3.733 3.960 0.003 0.000 0.248 53 G C -0.306 174.547 174.900 -0.079 0.000 0.991 53 G CA 0.280 45.334 45.100 -0.077 0.000 0.689 53 G HN 0.629 nan 8.290 nan 0.000 0.522 54 E N -0.983 119.177 120.200 -0.066 0.000 2.207 54 E HA 0.706 5.058 4.350 0.003 0.000 0.270 54 E C -0.916 175.642 176.600 -0.070 0.000 0.927 54 E CA -1.061 55.300 56.400 -0.065 0.000 0.799 54 E CB 2.239 31.908 29.700 -0.053 0.000 1.172 54 E HN 0.171 nan 8.360 nan 0.000 0.404 55 L N 1.597 122.775 121.223 -0.075 0.000 2.441 55 L HA 0.483 4.825 4.340 0.003 0.000 0.270 55 L C -0.631 176.192 176.870 -0.079 0.000 0.973 55 L CA -0.017 54.775 54.840 -0.081 0.000 0.842 55 L CB 0.651 42.654 42.059 -0.094 0.000 1.239 55 L HN 0.840 nan 8.230 nan 0.000 0.406 56 H N 1.756 120.781 119.070 -0.075 0.000 3.160 56 H HA 0.670 5.228 4.556 0.003 0.000 0.297 56 H C 0.998 176.278 175.328 -0.080 0.000 1.605 56 H CA -0.825 55.179 56.048 -0.074 0.000 1.418 56 H CB 0.534 30.260 29.762 -0.060 0.000 1.846 56 H HN 1.524 nan 8.280 nan 0.000 0.754 57 G N -0.698 108.056 108.800 -0.076 0.000 2.449 57 G HA2 -0.222 3.741 3.960 0.003 0.000 0.304 57 G HA3 -0.222 3.741 3.960 0.003 0.000 0.304 57 G C 1.091 175.933 174.900 -0.096 0.000 0.962 57 G CA 0.951 46.005 45.100 -0.078 0.000 0.943 57 G HN 0.773 nan 8.290 nan 0.000 0.514 58 L N -1.450 119.708 121.223 -0.108 0.000 2.156 58 L HA 0.200 4.542 4.340 0.003 0.000 0.208 58 L C 1.706 178.495 176.870 -0.135 0.000 1.095 58 L CA 1.704 56.475 54.840 -0.116 0.000 0.770 58 L CB 0.137 42.137 42.059 -0.098 0.000 0.914 58 L HN 0.489 nan 8.230 nan 0.000 0.439 59 T N -2.250 112.234 114.554 -0.117 0.000 2.739 59 T HA 0.381 4.733 4.350 0.003 0.000 0.303 59 T C -0.824 173.850 174.700 -0.043 0.000 1.389 59 T CA -0.289 61.757 62.100 -0.091 0.000 1.001 59 T CB 1.553 70.458 68.868 0.061 0.000 1.436 59 T HN 0.105 nan 8.240 nan 0.000 0.500 60 T N -0.943 113.625 114.554 0.023 0.000 2.950 60 T HA 0.712 5.064 4.350 0.003 0.000 0.288 60 T C 1.505 176.285 174.700 0.134 0.000 1.035 60 T CA 0.318 62.448 62.100 0.050 0.000 1.028 60 T CB 0.956 69.846 68.868 0.037 0.000 1.109 60 T HN 0.816 nan 8.240 nan 0.000 0.514 61 E N 0.064 120.338 120.200 0.122 0.000 2.171 61 E HA -0.089 4.263 4.350 0.003 0.000 0.197 61 E C 2.232 178.939 176.600 0.179 0.000 0.997 61 E CA 2.387 58.890 56.400 0.172 0.000 0.810 61 E CB -1.763 28.008 29.700 0.119 0.000 0.738 61 E HN 0.984 nan 8.360 nan 0.000 0.467 62 E N -0.248 120.034 120.200 0.136 0.000 2.031 62 E HA -0.030 4.322 4.350 0.003 0.000 0.193 62 E C 2.220 178.918 176.600 0.163 0.000 0.994 62 E CA 2.257 58.729 56.400 0.120 0.000 0.800 62 E CB -1.074 28.675 29.700 0.082 0.000 0.752 62 E HN 0.897 nan 8.360 nan 0.000 0.447 63 E N -0.841 119.483 120.200 0.206 0.000 2.385 63 E HA 0.259 4.611 4.350 0.003 0.000 0.194 63 E C 1.064 177.950 176.600 0.476 0.000 1.013 63 E CA 0.203 56.772 56.400 0.281 0.000 0.866 63 E CB -0.267 29.560 29.700 0.211 0.000 0.832 63 E HN 0.495 nan 8.360 nan 0.000 0.500 64 F N 2.252 122.358 119.950 0.259 0.000 2.662 64 F HA 0.303 4.832 4.527 0.002 0.000 0.365 64 F C 0.679 176.561 175.800 0.137 0.000 1.222 64 F CA -1.534 56.581 58.000 0.190 0.000 1.315 64 F CB -0.589 38.453 39.000 0.071 0.000 1.711 64 F HN 0.087 nan 8.300 nan 0.000 0.651 65 V N 0.111 120.081 119.914 0.093 0.000 3.214 65 V HA 0.345 4.467 4.120 0.003 0.000 0.306 65 V C 0.491 176.519 176.094 -0.109 0.000 1.078 65 V CA -1.158 61.140 62.300 -0.002 0.000 1.077 65 V CB 0.637 32.491 31.823 0.053 0.000 1.121 65 V HN 0.398 nan 8.190 nan 0.000 0.468 66 E N 0.964 121.114 120.200 -0.084 0.000 2.437 66 E HA 0.468 4.820 4.350 0.003 0.000 0.263 66 E C 0.337 176.876 176.600 -0.100 0.000 1.030 66 E CA 0.933 57.281 56.400 -0.088 0.000 0.934 66 E CB 0.498 30.171 29.700 -0.045 0.000 0.943 66 E HN 1.247 nan 8.360 nan 0.000 0.444 67 G N 1.158 109.884 108.800 -0.124 0.000 2.337 67 G HA2 0.243 4.205 3.960 0.003 0.000 0.298 67 G HA3 0.243 4.205 3.960 0.003 0.000 0.298 67 G C -1.399 173.294 174.900 -0.345 0.000 1.335 67 G CA -1.087 43.845 45.100 -0.280 0.000 0.875 67 G HN 0.374 nan 8.290 nan 0.000 0.579 68 I N 0.470 120.779 120.570 -0.435 0.000 2.359 68 I HA 0.531 4.703 4.170 0.003 0.000 0.294 68 I C -0.754 175.093 176.117 -0.450 0.000 0.987 68 I CA -0.727 60.380 61.300 -0.323 0.000 1.225 68 I CB 1.419 39.322 38.000 -0.161 0.000 1.366 68 I HN 0.431 nan 8.210 nan 0.000 0.466 69 Y N 4.471 124.539 120.300 -0.386 0.000 2.509 69 Y HA 0.533 5.086 4.550 0.005 0.000 0.341 69 Y C -0.084 175.652 175.900 -0.272 0.000 1.038 69 Y CA -0.852 57.033 58.100 -0.358 0.000 1.089 69 Y CB 1.843 39.867 38.460 -0.727 0.000 1.241 69 Y HN 0.370 nan 8.280 nan 0.000 0.468 70 K N 1.687 122.046 120.400 -0.068 0.000 2.426 70 K HA 0.681 5.003 4.320 0.003 0.000 0.254 70 K C -2.123 174.494 176.600 0.028 0.000 0.936 70 K CA -0.591 55.561 56.287 -0.224 0.000 0.801 70 K CB 1.493 33.403 32.500 -0.983 0.000 1.139 70 K HN 0.539 nan 8.250 nan 0.000 0.424 71 V N 4.123 124.091 119.914 0.089 0.000 2.328 71 V HA 0.241 4.363 4.120 0.003 0.000 0.278 71 V C -0.351 175.756 176.094 0.023 0.000 1.021 71 V CA -0.640 61.710 62.300 0.084 0.000 0.838 71 V CB 1.155 33.051 31.823 0.121 0.000 0.999 71 V HN 0.809 nan 8.190 nan 0.000 0.447 72 E N 5.331 125.546 120.200 0.026 0.000 2.156 72 E HA 0.549 4.901 4.350 0.003 0.000 0.279 72 E C -1.170 175.415 176.600 -0.025 0.000 0.965 72 E CA -0.594 55.775 56.400 -0.050 0.000 0.789 72 E CB 1.250 30.917 29.700 -0.055 0.000 1.098 72 E HN 0.645 nan 8.360 nan 0.000 0.397 73 I N 3.879 124.415 120.570 -0.056 0.000 2.362 73 I HA 0.108 4.280 4.170 0.003 0.000 0.289 73 I C -0.214 175.900 176.117 -0.005 0.000 0.994 73 I CA -0.746 60.522 61.300 -0.054 0.000 1.158 73 I CB 1.418 39.344 38.000 -0.123 0.000 1.315 73 I HN 0.506 nan 8.210 nan 0.000 0.451 74 D N 4.919 125.339 120.400 0.033 0.000 2.600 74 D HA -0.007 4.635 4.640 0.003 0.000 0.226 74 D C 1.498 177.836 176.300 0.063 0.000 1.119 74 D CA -0.091 53.959 54.000 0.084 0.000 1.051 74 D CB 0.526 41.387 40.800 0.101 0.000 1.106 74 D HN 0.674 nan 8.370 nan 0.000 0.491 75 T N -0.074 114.517 114.554 0.062 0.000 2.867 75 T HA -0.189 4.163 4.350 0.003 0.000 0.268 75 T C 1.777 176.615 174.700 0.230 0.000 1.057 75 T CA 0.934 63.081 62.100 0.077 0.000 1.136 75 T CB -0.061 68.886 68.868 0.130 0.000 0.874 75 T HN 0.308 nan 8.240 nan 0.000 0.466 76 K N 1.140 121.672 120.400 0.219 0.000 2.026 76 K HA -0.063 4.259 4.320 0.003 0.000 0.208 76 K C 2.506 179.219 176.600 0.189 0.000 1.048 76 K CA 1.472 57.896 56.287 0.229 0.000 0.929 76 K CB -0.310 32.264 32.500 0.124 0.000 0.713 76 K HN 0.355 nan 8.250 nan 0.000 0.439 77 S N 0.115 115.895 115.700 0.133 0.000 2.399 77 S HA -0.167 4.306 4.470 0.003 0.000 0.231 77 S C 1.548 176.196 174.600 0.081 0.000 1.022 77 S CA 1.135 59.393 58.200 0.096 0.000 0.983 77 S CB -0.470 62.777 63.200 0.079 0.000 0.803 77 S HN 0.429 nan 8.310 nan 0.000 0.480 78 Y N 1.018 121.276 120.300 -0.070 0.000 2.114 78 Y HA -0.199 4.353 4.550 0.003 0.000 0.284 78 Y C 1.875 177.672 175.900 -0.172 0.000 1.143 78 Y CA 1.329 59.305 58.100 -0.207 0.000 1.135 78 Y CB -0.638 37.565 38.460 -0.427 0.000 0.980 78 Y HN 0.268 nan 8.280 nan 0.000 0.499 79 W N 0.217 121.539 121.300 0.036 0.000 2.388 79 W HA -0.166 4.496 4.660 0.003 0.000 0.294 79 W C 2.524 178.994 176.519 -0.081 0.000 1.212 79 W CA 1.252 58.561 57.345 -0.059 0.000 1.271 79 W CB -0.324 29.185 29.460 0.081 0.000 1.126 79 W HN -0.283 nan 8.180 nan 0.000 0.535 80 K N 0.051 120.556 120.400 0.175 0.000 2.097 80 K HA -0.045 4.277 4.320 0.003 0.000 0.205 80 K C 2.025 178.640 176.600 0.026 0.000 1.050 80 K CA 1.122 57.466 56.287 0.095 0.000 0.938 80 K CB -1.251 31.297 32.500 0.080 0.000 0.718 80 K HN 0.303 nan 8.250 nan 0.000 0.442 81 A N 0.471 123.272 122.820 -0.032 0.000 2.024 81 A HA -0.084 4.239 4.320 0.003 0.000 0.220 81 A C 2.160 179.691 177.584 -0.088 0.000 1.164 81 A CA 1.539 53.534 52.037 -0.070 0.000 0.643 81 A CB -0.581 18.350 19.000 -0.115 0.000 0.806 81 A HN 0.290 nan 8.150 nan 0.000 0.451 82 L N -1.478 119.681 121.223 -0.108 0.000 2.592 82 L HA 0.404 4.746 4.340 0.003 0.000 0.227 82 L C 1.769 178.652 176.870 0.021 0.000 1.127 82 L CA 0.618 55.415 54.840 -0.072 0.000 0.884 82 L CB -1.310 40.675 42.059 -0.124 0.000 1.065 82 L HN 1.166 nan 8.230 nan 0.000 0.457 83 G N 0.258 109.078 108.800 0.034 0.000 2.147 83 G HA2 -0.263 3.699 3.960 0.003 0.000 0.244 83 G HA3 -0.263 3.699 3.960 0.003 0.000 0.244 83 G C -0.001 174.941 174.900 0.071 0.000 1.005 83 G CA 0.301 45.429 45.100 0.047 0.000 0.713 83 G HN 0.501 nan 8.290 nan 0.000 0.515 84 I N 0.448 121.087 120.570 0.115 0.000 2.509 84 I HA 0.493 4.665 4.170 0.003 0.000 0.293 84 I C 0.328 176.501 176.117 0.093 0.000 1.020 84 I CA -0.869 60.495 61.300 0.107 0.000 1.088 84 I CB 2.197 40.285 38.000 0.148 0.000 1.267 84 I HN 0.086 nan 8.210 nan 0.000 0.430 85 S N 7.333 123.064 115.700 0.051 0.000 2.411 85 S HA 0.480 4.952 4.470 0.003 0.000 0.294 85 S C -2.249 172.333 174.600 -0.031 0.000 1.115 85 S CA -1.140 57.086 58.200 0.043 0.000 1.071 85 S CB 0.307 63.546 63.200 0.066 0.000 0.967 85 S HN 0.371 nan 8.310 nan 0.000 0.488 86 P HA 0.348 nan 4.420 nan 0.000 0.287 86 P C 0.175 177.252 177.300 -0.371 0.000 1.292 86 P CA -0.741 62.189 63.100 -0.284 0.000 0.879 86 P CB 0.917 32.603 31.700 -0.024 0.000 1.214 87 F N 0.327 119.821 119.950 -0.760 0.000 2.274 87 F HA 0.141 4.670 4.527 0.004 0.000 0.288 87 F C 0.890 176.420 175.800 -0.450 0.000 1.069 87 F CA 0.770 58.294 58.000 -0.792 0.000 1.343 87 F CB -0.592 37.715 39.000 -1.155 0.000 1.089 87 F HN 0.267 nan 8.300 nan 0.000 0.517 88 H N 0.739 119.752 119.070 -0.095 0.000 2.551 88 H HA 0.147 4.705 4.556 0.003 0.000 0.358 88 H C 1.219 176.450 175.328 -0.163 0.000 1.151 88 H CA 0.023 55.998 56.048 -0.120 0.000 1.374 88 H CB 0.663 30.532 29.762 0.177 0.000 1.473 88 H HN 0.079 nan 8.280 nan 0.000 0.574 89 E N 1.373 121.478 120.200 -0.159 0.000 2.107 89 E HA -0.065 4.287 4.350 0.003 0.000 0.191 89 E C 0.311 176.846 176.600 -0.108 0.000 0.982 89 E CA 1.133 57.405 56.400 -0.213 0.000 0.809 89 E CB 0.151 29.611 29.700 -0.399 0.000 0.756 89 E HN 0.776 nan 8.360 nan 0.000 0.459 90 H N -3.424 115.684 119.070 0.062 0.000 2.904 90 H HA 0.633 5.192 4.556 0.004 0.000 0.290 90 H C -1.343 173.921 175.328 -0.107 0.000 1.437 90 H CA -0.804 55.241 56.048 -0.006 0.000 1.147 90 H CB 0.826 30.577 29.762 -0.018 0.000 1.824 90 H HN -0.047 nan 8.280 nan 0.000 0.505 91 A N 0.025 122.808 122.820 -0.061 0.000 2.337 91 A HA 0.670 4.992 4.320 0.003 0.000 0.329 91 A C -0.278 177.256 177.584 -0.085 0.000 1.146 91 A CA 0.046 51.834 52.037 -0.416 0.000 0.800 91 A CB 1.132 19.431 19.000 -1.167 0.000 1.220 91 A HN 0.946 nan 8.150 nan 0.000 0.472 92 E N 0.742 120.961 120.200 0.031 0.000 2.199 92 E HA 0.585 4.937 4.350 0.003 0.000 0.265 92 E C -1.467 175.186 176.600 0.088 0.000 0.882 92 E CA -0.714 55.715 56.400 0.048 0.000 0.759 92 E CB 1.676 31.429 29.700 0.087 0.000 1.148 92 E HN 0.940 nan 8.360 nan 0.000 0.412 93 V N 2.649 122.615 119.914 0.086 0.000 2.378 93 V HA 0.574 4.696 4.120 0.003 0.000 0.288 93 V C -0.417 175.829 176.094 0.254 0.000 1.016 93 V CA -0.756 61.646 62.300 0.170 0.000 0.840 93 V CB 1.345 33.258 31.823 0.150 0.000 0.994 93 V HN 0.714 nan 8.190 nan 0.000 0.431 94 V N 6.796 126.872 119.914 0.269 0.000 2.487 94 V HA 0.755 4.877 4.120 0.003 0.000 0.298 94 V C -0.586 175.723 176.094 0.358 0.000 1.028 94 V CA -0.557 61.889 62.300 0.243 0.000 0.860 94 V CB 1.383 33.310 31.823 0.174 0.000 0.991 94 V HN 0.835 nan 8.190 nan 0.000 0.427 95 F N 1.038 121.079 119.950 0.152 0.000 2.741 95 F HA 0.727 5.257 4.527 0.006 0.000 0.311 95 F C -0.631 175.249 175.800 0.133 0.000 1.149 95 F CA -0.869 57.208 58.000 0.128 0.000 0.930 95 F CB 1.417 40.484 39.000 0.111 0.000 1.312 95 F HN 0.220 nan 8.300 nan 0.000 0.450 96 T N 2.152 116.838 114.554 0.221 0.000 2.767 96 T HA 0.708 5.060 4.350 0.003 0.000 0.288 96 T C -0.131 174.683 174.700 0.191 0.000 0.963 96 T CA -0.177 61.975 62.100 0.088 0.000 1.019 96 T CB 1.084 70.001 68.868 0.082 0.000 0.923 96 T HN 0.907 nan 8.240 nan 0.000 0.468 97 A N 3.493 126.321 122.820 0.013 0.000 2.320 97 A HA 0.737 5.059 4.320 0.003 0.000 0.287 97 A C 0.523 178.122 177.584 0.024 0.000 1.181 97 A CA -0.457 51.533 52.037 -0.078 0.000 0.831 97 A CB -0.242 18.354 19.000 -0.674 0.000 1.102 97 A HN 1.039 nan 8.150 nan 0.000 0.513 98 N N 0.056 118.861 118.700 0.176 0.000 0.000 98 N HA 0.884 5.626 4.740 0.003 0.000 0.000 98 N C -0.350 175.220 175.510 0.100 0.000 0.000 98 N CA 0.286 53.401 53.050 0.108 0.000 0.000 98 N CB 1.352 39.910 38.487 0.117 0.000 0.000 98 N HN 1.564 nan 8.380 nan 0.000 0.000 99 D N -2.976 nan 120.400 nan 0.000 0.000 99 D HA 0.913 5.555 4.640 0.003 0.000 0.000 99 D C -0.113 176.220 176.300 0.055 0.000 0.000 99 D CA 0.821 nan 54.000 nan 0.000 0.000 99 D CB 0.044 nan 40.800 nan 0.000 0.000 99 D HN 2.002 nan 8.370 nan 0.000 0.000 103 R N -0.589 119.835 120.500 -0.127 0.000 0.000 103 R HA 0.703 5.046 4.340 0.003 0.000 0.000 103 R C -0.968 175.334 176.300 0.003 0.000 0.000 103 R CA 0.216 nan 56.100 nan 0.000 0.000 103 R CB -0.347 nan 30.300 nan 0.000 0.000 103 R HN 1.693 nan 8.270 nan 0.000 0.000 104 H N 0.516 119.521 119.070 -0.109 0.000 2.517 104 H HA 0.741 5.299 4.556 0.003 0.000 0.317 104 H C -1.328 173.894 175.328 -0.176 0.000 1.080 104 H CA -0.144 55.874 56.048 -0.050 0.000 1.301 104 H CB 0.716 30.454 29.762 -0.041 0.000 1.425 104 H HN 0.533 nan 8.280 nan 0.000 0.471 105 Y N 3.331 123.624 120.300 -0.012 0.000 2.328 105 Y HA 0.303 4.856 4.550 0.005 0.000 0.337 105 Y C 0.108 175.943 175.900 -0.109 0.000 0.966 105 Y CA -0.724 57.339 58.100 -0.060 0.000 1.136 105 Y CB 1.850 40.287 38.460 -0.039 0.000 1.170 105 Y HN 0.593 nan 8.280 nan 0.000 0.470 106 T N 5.366 119.922 114.554 0.004 0.000 2.770 106 T HA 0.452 4.804 4.350 0.003 0.000 0.283 106 T C -0.357 174.308 174.700 -0.058 0.000 0.988 106 T CA -0.551 61.530 62.100 -0.032 0.000 0.957 106 T CB 0.402 69.246 68.868 -0.041 0.000 0.930 106 T HN 0.257 nan 8.240 nan 0.000 0.443 107 I N 3.582 124.107 120.570 -0.075 0.000 2.297 107 I HA 0.504 4.676 4.170 0.003 0.000 0.291 107 I C 0.565 176.647 176.117 -0.057 0.000 1.033 107 I CA -0.854 60.393 61.300 -0.088 0.000 1.253 107 I CB 0.137 38.077 38.000 -0.100 0.000 1.396 107 I HN 0.636 nan 8.210 nan 0.000 0.476 108 A N 5.646 128.441 122.820 -0.042 0.000 2.325 108 A HA 0.940 5.262 4.320 0.003 0.000 0.333 108 A C -0.318 177.259 177.584 -0.013 0.000 1.155 108 A CA -0.491 51.527 52.037 -0.032 0.000 0.814 108 A CB 1.459 20.445 19.000 -0.024 0.000 1.206 108 A HN 0.799 nan 8.150 nan 0.000 0.482 109 A N 0.987 123.795 122.820 -0.021 0.000 2.422 109 A HA 0.659 4.981 4.320 0.003 0.000 0.302 109 A C -1.441 176.149 177.584 0.009 0.000 1.041 109 A CA -0.401 51.638 52.037 0.004 0.000 0.708 109 A CB 1.260 20.234 19.000 -0.044 0.000 1.257 109 A HN 1.572 nan 8.150 nan 0.000 0.414 110 L N 3.072 124.337 121.223 0.070 0.000 2.319 110 L HA 0.668 5.010 4.340 0.003 0.000 0.281 110 L C -1.287 175.683 176.870 0.167 0.000 1.005 110 L CA -0.251 54.642 54.840 0.088 0.000 0.828 110 L CB 0.927 43.037 42.059 0.086 0.000 1.227 110 L HN 0.616 nan 8.230 nan 0.000 0.415 111 L N 4.460 125.792 121.223 0.181 0.000 2.307 111 L HA 0.670 5.012 4.340 0.003 0.000 0.284 111 L C -0.046 177.165 176.870 0.567 0.000 1.023 111 L CA -0.335 54.720 54.840 0.358 0.000 0.810 111 L CB 1.623 43.819 42.059 0.228 0.000 1.231 111 L HN 0.631 nan 8.230 nan 0.000 0.423 112 S N 2.234 118.253 115.700 0.531 0.000 2.632 112 S HA 0.444 4.916 4.470 0.003 0.000 0.289 112 S C -2.023 172.576 174.600 -0.002 0.000 1.115 112 S CA -1.014 57.378 58.200 0.320 0.000 0.889 112 S CB 2.405 65.709 63.200 0.172 0.000 1.116 112 S HN 0.353 nan 8.310 nan 0.000 0.486 113 P HA -0.080 nan 4.420 nan 0.000 0.216 113 P C 0.054 177.222 177.300 -0.221 0.000 1.153 113 P CA 1.466 64.108 63.100 -0.764 0.000 0.858 113 P CB 0.056 31.460 31.700 -0.494 0.000 0.789 114 Y N -2.151 118.110 120.300 -0.065 0.000 2.660 114 Y HA 0.468 5.020 4.550 0.004 0.000 0.254 114 Y C 0.587 176.552 175.900 0.108 0.000 1.176 114 Y CA -0.076 58.021 58.100 -0.005 0.000 1.195 114 Y CB 0.615 38.987 38.460 -0.147 0.000 1.190 114 Y HN -0.185 nan 8.280 nan 0.000 0.535 115 S N 0.005 115.902 115.700 0.329 0.000 2.537 115 S HA 0.651 5.123 4.470 0.003 0.000 0.271 115 S C -1.816 172.953 174.600 0.281 0.000 1.148 115 S CA -0.522 57.823 58.200 0.242 0.000 0.868 115 S CB 0.840 64.111 63.200 0.120 0.000 1.115 115 S HN 0.193 nan 8.310 nan 0.000 0.461 116 Y N -0.046 120.298 120.300 0.073 0.000 2.597 116 Y HA 0.835 5.388 4.550 0.004 0.000 0.340 116 Y C -0.599 175.315 175.900 0.023 0.000 1.097 116 Y CA -0.951 57.176 58.100 0.045 0.000 1.037 116 Y CB 1.071 39.528 38.460 -0.005 0.000 1.305 116 Y HN 0.509 nan 8.280 nan 0.000 0.463 117 S N 0.994 116.814 115.700 0.201 0.000 2.532 117 S HA 0.775 5.247 4.470 0.003 0.000 0.301 117 S C -1.172 173.539 174.600 0.187 0.000 1.083 117 S CA -0.229 58.038 58.200 0.110 0.000 1.025 117 S CB 1.754 64.993 63.200 0.065 0.000 1.056 117 S HN 1.029 nan 8.310 nan 0.000 0.494 118 T N 2.254 116.895 114.554 0.144 0.000 2.912 118 T HA 0.700 5.052 4.350 0.003 0.000 0.299 118 T C -1.324 173.411 174.700 0.057 0.000 1.052 118 T CA -0.274 61.894 62.100 0.112 0.000 0.996 118 T CB 1.474 70.428 68.868 0.143 0.000 1.070 118 T HN 0.671 nan 8.240 nan 0.000 0.465 119 T N 2.753 117.322 114.554 0.026 0.000 2.900 119 T HA 0.765 5.117 4.350 0.003 0.000 0.295 119 T C -0.745 173.941 174.700 -0.023 0.000 1.044 119 T CA -0.684 61.420 62.100 0.006 0.000 0.995 119 T CB 1.633 70.503 68.868 0.004 0.000 1.072 119 T HN 0.853 nan 8.240 nan 0.000 0.473 120 A N 1.963 124.763 122.820 -0.032 0.000 2.276 120 A HA 0.709 5.031 4.320 0.003 0.000 0.316 120 A C -0.443 177.113 177.584 -0.048 0.000 1.229 120 A CA -0.601 51.399 52.037 -0.061 0.000 0.851 120 A CB 0.486 19.441 19.000 -0.075 0.000 1.165 120 A HN 0.681 nan 8.150 nan 0.000 0.513 121 V N 3.983 123.863 119.914 -0.056 0.000 2.313 121 V HA 0.317 4.439 4.120 0.003 0.000 0.278 121 V C -0.352 175.684 176.094 -0.096 0.000 1.017 121 V CA -0.436 61.828 62.300 -0.060 0.000 0.823 121 V CB 1.126 32.920 31.823 -0.049 0.000 1.010 121 V HN 0.594 nan 8.190 nan 0.000 0.443 122 V N 5.202 125.042 119.914 -0.123 0.000 2.328 122 V HA 0.617 4.739 4.120 0.003 0.000 0.278 122 V C 0.479 176.465 176.094 -0.180 0.000 1.021 122 V CA -0.175 61.986 62.300 -0.231 0.000 0.838 122 V CB 1.344 33.011 31.823 -0.260 0.000 0.999 122 V HN 1.007 nan 8.190 nan 0.000 0.447 123 T N 0.000 114.447 114.554 -0.178 0.000 3.816 123 T HA 0.000 4.352 4.350 0.003 0.000 0.228 123 T CA 0.000 62.032 62.100 -0.113 0.000 1.349 123 T CB 0.000 68.822 68.868 -0.078 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658