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 1py4_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF YPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.134 176.117 0.029 0.000 1.063 1 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 1 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 2 Q N 1.309 121.180 119.800 0.119 0.000 2.387 2 Q HA 0.881 5.253 4.340 0.052 0.000 0.273 2 Q C -0.835 175.307 176.000 0.237 0.000 1.089 2 Q CA -0.934 55.019 55.803 0.249 0.000 0.824 2 Q CB 2.987 31.861 28.738 0.228 0.000 1.367 2 Q HN 0.757 nan 8.270 nan 0.000 0.443 3 R N 0.129 120.831 120.500 0.337 0.000 2.808 3 R HA 0.604 4.975 4.340 0.052 0.000 0.272 3 R C -0.618 175.882 176.300 0.333 0.000 0.995 3 R CA -0.785 55.480 56.100 0.275 0.000 0.917 3 R CB 1.784 32.227 30.300 0.238 0.000 1.217 3 R HN 0.748 nan 8.270 nan 0.000 0.471 4 T N -1.495 113.200 114.554 0.235 0.000 2.912 4 T HA 0.527 4.908 4.350 0.052 0.000 0.288 4 T C -2.634 172.141 174.700 0.125 0.000 1.030 4 T CA -2.406 59.822 62.100 0.213 0.000 1.020 4 T CB 1.856 70.821 68.868 0.162 0.000 1.056 4 T HN 0.187 nan 8.240 nan 0.000 0.480 5 P HA 0.230 nan 4.420 nan 0.000 0.268 5 P C -0.724 176.594 177.300 0.029 0.000 1.205 5 P CA -0.354 62.731 63.100 -0.025 0.000 0.771 5 P CB 0.324 31.887 31.700 -0.230 0.000 0.858 6 K N 3.366 123.799 120.400 0.056 0.000 2.172 6 K HA 0.471 4.822 4.320 0.052 0.000 0.276 6 K C -0.923 175.705 176.600 0.047 0.000 1.013 6 K CA -0.341 55.977 56.287 0.052 0.000 0.913 6 K CB 0.238 32.776 32.500 0.063 0.000 1.055 6 K HN 0.278 nan 8.250 nan 0.000 0.461 7 I N 3.016 123.621 120.570 0.059 0.000 2.493 7 I HA 0.288 4.489 4.170 0.052 0.000 0.298 7 I C -0.637 175.569 176.117 0.148 0.000 0.998 7 I CA -0.640 60.709 61.300 0.082 0.000 1.137 7 I CB 2.113 40.137 38.000 0.040 0.000 1.310 7 I HN 0.655 nan 8.210 nan 0.000 0.445 8 Q N 4.372 124.310 119.800 0.230 0.000 2.315 8 Q HA 0.671 5.042 4.340 0.052 0.000 0.273 8 Q C -1.677 174.555 176.000 0.386 0.000 1.053 8 Q CA -0.756 55.235 55.803 0.313 0.000 0.817 8 Q CB 3.404 32.355 28.738 0.356 0.000 1.326 8 Q HN 0.381 nan 8.270 nan 0.000 0.423 9 V N 2.904 123.048 119.914 0.385 0.000 2.483 9 V HA 0.673 4.824 4.120 0.052 0.000 0.297 9 V C -1.321 175.038 176.094 0.442 0.000 1.027 9 V CA -0.797 61.665 62.300 0.269 0.000 0.855 9 V CB 0.552 32.518 31.823 0.239 0.000 0.995 9 V HN 0.747 nan 8.190 nan 0.000 0.424 10 Y N 1.434 121.771 120.300 0.061 0.000 2.592 10 Y HA 0.789 5.363 4.550 0.041 0.000 0.334 10 Y C -0.203 175.642 175.900 -0.092 0.000 1.136 10 Y CA -1.371 56.797 58.100 0.112 0.000 1.042 10 Y CB 0.965 39.509 38.460 0.141 0.000 1.325 10 Y HN 0.500 nan 8.280 nan 0.000 0.457 11 S N 1.534 117.338 115.700 0.174 0.000 2.586 11 S HA 0.367 4.868 4.470 0.052 0.000 0.274 11 S C 0.946 175.721 174.600 0.292 0.000 1.281 11 S CA -0.621 57.659 58.200 0.133 0.000 1.035 11 S CB 2.059 65.463 63.200 0.340 0.000 0.962 11 S HN 0.964 nan 8.310 nan 0.000 0.512 12 R N 0.816 121.517 120.500 0.336 0.000 2.081 12 R HA -0.084 4.288 4.340 0.052 0.000 0.235 12 R C -0.225 176.203 176.300 0.213 0.000 1.131 12 R CA 1.442 57.737 56.100 0.325 0.000 0.960 12 R CB -0.137 30.440 30.300 0.462 0.000 0.856 12 R HN 0.815 nan 8.270 nan 0.000 0.436 13 H N -1.042 118.146 119.070 0.198 0.000 2.737 13 H HA 0.436 5.023 4.556 0.053 0.000 0.358 13 H C -2.432 173.001 175.328 0.175 0.000 1.187 13 H CA -2.932 53.209 56.048 0.155 0.000 1.221 13 H CB 0.755 30.589 29.762 0.120 0.000 1.799 13 H HN -0.001 nan 8.280 nan 0.000 0.568 14 P HA 0.248 nan 4.420 nan 0.000 0.269 14 P C -1.006 176.415 177.300 0.202 0.000 1.209 14 P CA -0.211 63.020 63.100 0.217 0.000 0.776 14 P CB 0.548 32.336 31.700 0.146 0.000 0.876 15 A N 2.540 125.484 122.820 0.208 0.000 2.277 15 A HA 0.372 4.723 4.320 0.052 0.000 0.318 15 A C -0.388 177.259 177.584 0.105 0.000 1.339 15 A CA -0.481 51.664 52.037 0.179 0.000 0.875 15 A CB -0.049 19.165 19.000 0.356 0.000 1.158 15 A HN 0.457 nan 8.150 nan 0.000 0.514 16 E N 2.472 122.701 120.200 0.048 0.000 2.194 16 E HA 0.143 4.524 4.350 0.052 0.000 0.284 16 E C -0.291 176.307 176.600 -0.004 0.000 1.035 16 E CA -0.495 55.919 56.400 0.023 0.000 0.836 16 E CB 0.662 30.369 29.700 0.011 0.000 1.070 16 E HN 0.699 nan 8.360 nan 0.000 0.401 17 N N 2.852 121.558 118.700 0.010 0.000 2.217 17 N HA -0.104 4.667 4.740 0.052 0.000 0.268 17 N C 0.967 176.458 175.510 -0.033 0.000 1.290 17 N CA 1.098 54.145 53.050 -0.006 0.000 0.831 17 N CB 0.631 39.128 38.487 0.016 0.000 1.057 17 N HN 0.878 nan 8.380 nan 0.000 0.481 18 G N 1.237 109.997 108.800 -0.067 0.000 2.284 18 G HA2 -0.263 3.729 3.960 0.052 0.000 0.230 18 G HA3 -0.263 3.729 3.960 0.052 0.000 0.230 18 G C 0.006 174.854 174.900 -0.087 0.000 1.021 18 G CA -0.160 44.901 45.100 -0.066 0.000 0.619 18 G HN 0.502 nan 8.290 nan 0.000 0.510 19 K N 1.667 122.012 120.400 -0.091 0.000 2.350 19 K HA 0.428 4.780 4.320 0.052 0.000 0.279 19 K C 0.641 177.138 176.600 -0.172 0.000 1.027 19 K CA 0.076 56.301 56.287 -0.102 0.000 0.969 19 K CB 1.339 33.797 32.500 -0.070 0.000 0.954 19 K HN 0.250 nan 8.250 nan 0.000 0.474 20 S N 2.442 118.039 115.700 -0.172 0.000 2.568 20 S HA 0.082 4.583 4.470 0.052 0.000 0.282 20 S C 0.041 174.489 174.600 -0.253 0.000 1.338 20 S CA -0.059 58.004 58.200 -0.229 0.000 1.045 20 S CB 0.162 63.245 63.200 -0.195 0.000 0.873 20 S HN 0.620 nan 8.310 nan 0.000 0.516 21 N N 1.091 119.610 118.700 -0.302 0.000 3.179 21 N HA 0.435 5.206 4.740 0.052 0.000 0.250 21 N C -2.108 173.319 175.510 -0.139 0.000 1.507 21 N CA -0.504 52.468 53.050 -0.129 0.000 0.883 21 N CB 0.798 39.269 38.487 -0.027 0.000 1.435 21 N HN 0.480 nan 8.380 nan 0.000 0.532 22 F N 0.907 121.002 119.950 0.242 0.000 2.495 22 F HA 0.520 5.087 4.527 0.067 0.000 0.327 22 F C 0.095 175.849 175.800 -0.075 0.000 1.103 22 F CA -0.786 57.301 58.000 0.144 0.000 0.949 22 F CB 1.581 40.644 39.000 0.105 0.000 1.142 22 F HN 0.234 nan 8.300 nan 0.000 0.457 23 L N 5.024 126.019 121.223 -0.381 0.000 2.282 23 L HA 0.536 4.907 4.340 0.052 0.000 0.288 23 L C -0.977 175.633 176.870 -0.432 0.000 1.033 23 L CA -0.118 54.198 54.840 -0.874 0.000 0.807 23 L CB 0.426 41.411 42.059 -1.790 0.000 1.209 23 L HN 0.468 nan 8.230 nan 0.000 0.423 24 N N 3.708 122.095 118.700 -0.522 0.000 2.314 24 N HA 0.393 5.164 4.740 0.052 0.000 0.304 24 N C -1.511 173.715 175.510 -0.472 0.000 1.073 24 N CA -0.401 52.355 53.050 -0.490 0.000 0.822 24 N CB 1.990 39.933 38.487 -0.906 0.000 1.280 24 N HN 0.643 nan 8.380 nan 0.000 0.489 25 c N 3.385 121.901 118.600 -0.140 0.000 2.362 25 c HA 0.356 4.957 4.570 0.052 0.000 0.309 25 c C -0.774 173.454 174.090 0.231 0.000 1.110 25 c CA -0.763 55.577 56.329 0.018 0.000 1.485 25 c CB -1.691 40.823 42.510 0.007 0.000 1.949 25 c HN 0.639 nan 8.230 nan 0.000 0.419 26 Y N 5.890 126.295 120.300 0.175 0.000 2.504 26 Y HA 0.492 5.053 4.550 0.018 0.000 0.351 26 Y C 0.036 176.071 175.900 0.224 0.000 0.988 26 Y CA -0.014 58.243 58.100 0.261 0.000 1.239 26 Y CB 0.665 39.342 38.460 0.362 0.000 1.128 26 Y HN 0.571 nan 8.280 nan 0.000 0.525 27 V N 4.919 124.831 119.914 -0.003 0.000 2.394 27 V HA 0.623 4.775 4.120 0.052 0.000 0.282 27 V C -0.362 175.722 176.094 -0.017 0.000 1.031 27 V CA -0.563 61.720 62.300 -0.028 0.000 0.881 27 V CB 0.956 32.750 31.823 -0.048 0.000 0.982 27 V HN 0.743 nan 8.190 nan 0.000 0.451 28 S N 2.300 118.014 115.700 0.024 0.000 2.566 28 S HA 0.768 5.269 4.470 0.052 0.000 0.273 28 S C 0.148 174.818 174.600 0.117 0.000 1.157 28 S CA 0.172 58.382 58.200 0.016 0.000 0.938 28 S CB 1.658 64.694 63.200 -0.274 0.000 1.087 28 S HN 2.194 nan 8.310 nan 0.000 0.474 29 G N 1.647 110.516 108.800 0.114 0.000 2.198 29 G HA2 -0.029 3.962 3.960 0.052 0.000 0.156 29 G HA3 -0.029 3.962 3.960 0.052 0.000 0.156 29 G C -0.335 174.679 174.900 0.190 0.000 1.012 29 G CA -0.128 45.024 45.100 0.086 0.000 0.692 29 G HN 1.611 nan 8.290 nan 0.000 0.492 30 F N -0.176 119.791 119.950 0.029 0.000 2.397 30 F HA 0.884 5.444 4.527 0.055 0.000 0.331 30 F C -0.350 175.619 175.800 0.282 0.000 1.090 30 F CA -2.360 55.664 58.000 0.040 0.000 1.065 30 F CB 1.128 39.934 39.000 -0.324 0.000 1.184 30 F HN 0.110 nan 8.300 nan 0.000 0.499 31 Y N 4.204 124.777 120.300 0.455 0.000 2.442 31 Y HA 0.409 4.989 4.550 0.049 0.000 0.330 31 Y C -2.627 173.546 175.900 0.455 0.000 1.100 31 Y CA -2.105 56.266 58.100 0.452 0.000 1.034 31 Y CB 2.450 41.122 38.460 0.353 0.000 1.285 31 Y HN 0.482 nan 8.280 nan 0.000 0.440 32 P HA 0.102 nan 4.420 nan 0.000 0.338 32 P C 0.085 177.364 177.300 -0.035 0.000 1.417 32 P CA 1.050 63.816 63.100 -0.557 0.000 0.868 32 P CB 0.789 32.247 31.700 -0.403 0.000 2.131 33 S N -3.650 111.925 115.700 -0.209 0.000 2.661 33 S HA 0.090 4.591 4.470 0.052 0.000 0.275 33 S C -0.075 174.467 174.600 -0.097 0.000 1.075 33 S CA -0.477 57.480 58.200 -0.406 0.000 1.251 33 S CB -0.704 61.650 63.200 -1.411 0.000 1.167 33 S HN 0.168 nan 8.310 nan 0.000 0.648 34 D N 2.226 122.599 120.400 -0.046 0.000 2.493 34 D HA 0.326 4.998 4.640 0.052 0.000 0.240 34 D C -0.196 176.150 176.300 0.076 0.000 1.142 34 D CA 0.604 54.600 54.000 -0.005 0.000 0.872 34 D CB 1.078 41.860 40.800 -0.029 0.000 1.173 34 D HN 0.533 nan 8.370 nan 0.000 0.467 35 I N 0.204 120.770 120.570 -0.007 0.000 2.753 35 I HA 0.098 4.299 4.170 0.052 0.000 0.291 35 I C -1.532 174.530 176.117 -0.092 0.000 1.425 35 I CA -0.534 60.708 61.300 -0.096 0.000 1.039 35 I CB 2.067 39.822 38.000 -0.408 0.000 1.349 35 I HN 0.158 nan 8.210 nan 0.000 0.430 36 E N 5.806 125.933 120.200 -0.123 0.000 2.187 36 E HA 0.662 5.043 4.350 0.052 0.000 0.268 36 E C -1.548 174.908 176.600 -0.241 0.000 0.896 36 E CA -0.799 55.524 56.400 -0.129 0.000 0.766 36 E CB 2.880 32.523 29.700 -0.095 0.000 1.142 36 E HN 0.306 nan 8.360 nan 0.000 0.408 37 V N 3.328 123.012 119.914 -0.383 0.000 2.623 37 V HA 0.284 4.436 4.120 0.052 0.000 0.304 37 V C -1.354 174.420 176.094 -0.533 0.000 1.054 37 V CA -0.830 61.087 62.300 -0.638 0.000 0.882 37 V CB 2.062 33.025 31.823 -1.434 0.000 1.002 37 V HN 0.689 nan 8.190 nan 0.000 0.424 38 D N 4.076 124.277 120.400 -0.331 0.000 2.671 38 D HA 0.662 5.334 4.640 0.052 0.000 0.232 38 D C -0.748 175.453 176.300 -0.166 0.000 1.114 38 D CA -0.594 53.278 54.000 -0.213 0.000 0.858 38 D CB 2.024 42.752 40.800 -0.120 0.000 1.544 38 D HN 0.307 nan 8.370 nan 0.000 0.471 39 L N 0.954 122.109 121.223 -0.114 0.000 2.357 39 L HA 0.562 4.934 4.340 0.052 0.000 0.273 39 L C -0.544 176.314 176.870 -0.020 0.000 1.080 39 L CA -0.856 53.944 54.840 -0.066 0.000 0.803 39 L CB 0.544 42.562 42.059 -0.069 0.000 1.174 39 L HN 0.208 nan 8.230 nan 0.000 0.443 40 L N 2.548 123.783 121.223 0.019 0.000 2.385 40 L HA 0.507 4.878 4.340 0.052 0.000 0.273 40 L C -0.563 176.336 176.870 0.049 0.000 0.990 40 L CA -0.660 54.194 54.840 0.024 0.000 0.821 40 L CB 2.152 44.214 42.059 0.006 0.000 1.279 40 L HN 0.482 nan 8.230 nan 0.000 0.412 41 K N 3.309 123.705 120.400 -0.007 0.000 2.293 41 K HA 0.310 4.661 4.320 0.052 0.000 0.267 41 K C 0.029 176.543 176.600 -0.144 0.000 1.010 41 K CA -0.395 55.796 56.287 -0.160 0.000 0.875 41 K CB 0.617 33.045 32.500 -0.121 0.000 1.106 41 K HN 0.596 nan 8.250 nan 0.000 0.450 42 N N 3.683 122.277 118.700 -0.176 0.000 2.701 42 N HA -0.269 4.503 4.740 0.052 0.000 0.252 42 N C 0.560 176.038 175.510 -0.053 0.000 1.002 42 N CA 1.518 54.510 53.050 -0.097 0.000 0.758 42 N CB -1.089 37.339 38.487 -0.099 0.000 0.937 42 N HN 1.080 nan 8.380 nan 0.000 0.538 43 G N -1.103 107.674 108.800 -0.037 0.000 2.259 43 G HA2 -0.265 3.727 3.960 0.052 0.000 0.217 43 G HA3 -0.265 3.727 3.960 0.052 0.000 0.217 43 G C -0.192 174.695 174.900 -0.020 0.000 1.001 43 G CA 0.151 45.238 45.100 -0.022 0.000 0.627 43 G HN 0.482 nan 8.290 nan 0.000 0.501 44 E N 0.924 121.110 120.200 -0.023 0.000 2.283 44 E HA 0.423 4.805 4.350 0.052 0.000 0.278 44 E C 0.644 177.237 176.600 -0.012 0.000 1.027 44 E CA -0.801 55.589 56.400 -0.017 0.000 0.843 44 E CB 0.840 30.530 29.700 -0.015 0.000 1.062 44 E HN 0.288 nan 8.360 nan 0.000 0.401 45 R N 2.563 123.054 120.500 -0.015 0.000 2.501 45 R HA -0.046 4.325 4.340 0.052 0.000 0.319 45 R C -0.459 175.838 176.300 -0.005 0.000 0.913 45 R CA -0.054 56.037 56.100 -0.016 0.000 1.104 45 R CB -0.081 30.207 30.300 -0.019 0.000 0.901 45 R HN 0.292 nan 8.270 nan 0.000 0.407 46 I N 3.831 124.401 120.570 0.000 0.000 2.575 46 I HA 0.010 4.211 4.170 0.052 0.000 0.285 46 I C 1.504 177.622 176.117 0.002 0.000 1.085 46 I CA -0.012 61.295 61.300 0.012 0.000 1.403 46 I CB 1.186 39.200 38.000 0.024 0.000 1.409 46 I HN 0.828 nan 8.210 nan 0.000 0.557 47 E N 1.650 121.853 120.200 0.005 0.000 2.206 47 E HA 0.082 4.463 4.350 0.052 0.000 0.195 47 E C 0.604 177.203 176.600 -0.001 0.000 0.935 47 E CA 0.156 56.558 56.400 0.002 0.000 0.875 47 E CB 0.278 29.980 29.700 0.003 0.000 0.841 47 E HN 0.511 nan 8.360 nan 0.000 0.477 48 K N 1.832 122.230 120.400 -0.004 0.000 2.121 48 K HA 0.125 4.477 4.320 0.052 0.000 0.235 48 K C -1.141 175.435 176.600 -0.041 0.000 1.200 48 K CA -0.075 56.202 56.287 -0.017 0.000 1.115 48 K CB 0.520 33.015 32.500 -0.009 0.000 1.474 48 K HN -0.113 nan 8.250 nan 0.000 0.295 49 V N 1.492 121.382 119.914 -0.041 0.000 2.407 49 V HA 0.270 4.421 4.120 0.052 0.000 0.291 49 V C 0.245 176.277 176.094 -0.104 0.000 1.018 49 V CA -1.026 61.231 62.300 -0.071 0.000 0.842 49 V CB 1.391 33.221 31.823 0.012 0.000 0.996 49 V HN 0.519 nan 8.190 nan 0.000 0.426 50 E N 3.146 123.142 120.200 -0.341 0.000 2.330 50 E HA 0.625 5.006 4.350 0.052 0.000 0.256 50 E C -0.704 175.697 176.600 -0.331 0.000 1.146 50 E CA -0.625 55.520 56.400 -0.425 0.000 0.945 50 E CB 1.390 30.684 29.700 -0.677 0.000 1.182 50 E HN 0.976 nan 8.360 nan 0.000 0.480 51 H N -1.676 117.292 119.070 -0.170 0.000 3.120 51 H HA 0.123 4.702 4.556 0.039 0.000 0.314 51 H C -1.418 173.885 175.328 -0.042 0.000 1.151 51 H CA -0.725 55.257 56.048 -0.110 0.000 1.404 51 H CB 0.603 30.086 29.762 -0.464 0.000 2.031 51 H HN 0.531 nan 8.280 nan 0.000 0.513 52 S N 3.122 118.969 115.700 0.246 0.000 2.614 52 S HA 0.105 4.606 4.470 0.052 0.000 0.265 52 S C -0.087 174.617 174.600 0.173 0.000 1.303 52 S CA -0.521 57.769 58.200 0.151 0.000 1.000 52 S CB 0.981 64.252 63.200 0.117 0.000 0.935 52 S HN 0.585 nan 8.310 nan 0.000 0.551 53 D N 0.956 121.401 120.400 0.075 0.000 2.382 53 D HA 0.181 4.853 4.640 0.052 0.000 0.240 53 D C 0.294 176.601 176.300 0.012 0.000 1.146 53 D CA -0.269 53.767 54.000 0.059 0.000 0.897 53 D CB 0.213 41.026 40.800 0.020 0.000 1.197 53 D HN 0.455 nan 8.370 nan 0.000 0.432 54 L N 1.280 122.514 121.223 0.018 0.000 2.483 54 L HA 0.115 4.486 4.340 0.052 0.000 0.275 54 L C -0.164 176.656 176.870 -0.084 0.000 1.220 54 L CA 0.694 55.529 54.840 -0.009 0.000 0.833 54 L CB 0.332 42.430 42.059 0.064 0.000 1.102 54 L HN 0.250 nan 8.230 nan 0.000 0.490 55 S N 3.338 118.889 115.700 -0.249 0.000 2.536 55 S HA 0.463 4.964 4.470 0.052 0.000 0.271 55 S C -1.292 173.044 174.600 -0.440 0.000 1.134 55 S CA -0.435 57.521 58.200 -0.406 0.000 0.897 55 S CB 1.198 63.929 63.200 -0.782 0.000 1.094 55 S HN 0.374 nan 8.310 nan 0.000 0.473 56 F N 2.570 122.325 119.950 -0.325 0.000 2.361 56 F HA 0.563 5.114 4.527 0.040 0.000 0.364 56 F C 0.585 176.314 175.800 -0.119 0.000 1.117 56 F CA -0.123 57.663 58.000 -0.356 0.000 1.071 56 F CB 1.007 39.775 39.000 -0.387 0.000 1.188 56 F HN 0.503 nan 8.300 nan 0.000 0.464 57 S N 4.196 119.866 115.700 -0.050 0.000 2.645 57 S HA 0.251 4.752 4.470 0.052 0.000 0.266 57 S C 1.447 176.070 174.600 0.038 0.000 1.258 57 S CA -0.551 57.704 58.200 0.092 0.000 0.990 57 S CB 1.232 64.446 63.200 0.025 0.000 0.967 57 S HN 0.757 nan 8.310 nan 0.000 0.556 58 K N 0.871 121.227 120.400 -0.073 0.000 1.991 58 K HA -0.136 4.215 4.320 0.052 0.000 0.212 58 K C 0.617 176.877 176.600 -0.567 0.000 1.049 58 K CA 1.857 58.003 56.287 -0.235 0.000 0.932 58 K CB -0.445 31.919 32.500 -0.227 0.000 0.717 58 K HN 0.655 nan 8.250 nan 0.000 0.441 59 D N 0.690 120.817 120.400 -0.455 0.000 2.621 59 D HA -0.156 4.516 4.640 0.052 0.000 0.261 59 D C -0.691 175.497 176.300 -0.187 0.000 1.324 59 D CA 0.203 53.922 54.000 -0.467 0.000 0.965 59 D CB -1.100 39.569 40.800 -0.219 0.000 1.061 59 D HN 0.213 nan 8.370 nan 0.000 0.471 60 W N 0.772 122.178 121.300 0.176 0.000 4.014 60 W HA -0.208 4.484 4.660 0.055 0.000 0.434 60 W C -0.306 176.071 176.519 -0.237 0.000 1.820 60 W CA 0.603 58.197 57.345 0.416 0.000 0.626 60 W CB -2.569 27.078 29.460 0.311 0.000 2.873 60 W HN 0.354 nan 8.180 nan 0.000 0.713 61 S N -0.303 114.650 115.700 -1.246 0.000 2.680 61 S HA 0.684 5.186 4.470 0.052 0.000 0.284 61 S C -1.007 172.843 174.600 -1.250 0.000 1.055 61 S CA -1.323 56.373 58.200 -0.840 0.000 0.849 61 S CB 1.326 64.367 63.200 -0.264 0.000 1.068 61 S HN 0.040 nan 8.310 nan 0.000 0.453 62 F N 1.279 120.716 119.950 -0.855 0.000 2.450 62 F HA 0.850 5.402 4.527 0.042 0.000 0.328 62 F C 0.126 175.544 175.800 -0.636 0.000 1.068 62 F CA -0.416 57.057 58.000 -0.878 0.000 1.007 62 F CB 1.141 39.399 39.000 -1.236 0.000 1.251 62 F HN 0.830 nan 8.300 nan 0.000 0.492 63 Y N -0.008 120.102 120.300 -0.316 0.000 2.581 63 Y HA 0.793 5.363 4.550 0.034 0.000 0.337 63 Y C -1.826 174.059 175.900 -0.024 0.000 1.108 63 Y CA -1.923 56.066 58.100 -0.184 0.000 1.033 63 Y CB 1.158 39.466 38.460 -0.253 0.000 1.318 63 Y HN 0.579 nan 8.280 nan 0.000 0.459 64 L N 0.934 122.236 121.223 0.131 0.000 2.502 64 L HA 0.827 5.198 4.340 0.052 0.000 0.253 64 L C -2.032 174.974 176.870 0.226 0.000 1.070 64 L CA -1.408 53.503 54.840 0.119 0.000 0.871 64 L CB 2.194 44.247 42.059 -0.009 0.000 1.487 64 L HN 0.709 nan 8.230 nan 0.000 0.408 65 L N 0.600 121.968 121.223 0.243 0.000 2.341 65 L HA 0.624 4.995 4.340 0.052 0.000 0.278 65 L C -1.390 175.611 176.870 0.219 0.000 1.005 65 L CA 0.004 55.044 54.840 0.334 0.000 0.818 65 L CB 1.620 43.856 42.059 0.294 0.000 1.259 65 L HN 0.432 nan 8.230 nan 0.000 0.418 66 Y N 4.627 125.063 120.300 0.226 0.000 2.487 66 Y HA 0.685 5.277 4.550 0.069 0.000 0.337 66 Y C -0.563 175.485 175.900 0.247 0.000 1.076 66 Y CA -0.137 58.087 58.100 0.207 0.000 1.115 66 Y CB 1.780 40.272 38.460 0.053 0.000 1.235 66 Y HN 0.623 nan 8.280 nan 0.000 0.468 67 Y N -1.706 118.681 120.300 0.144 0.000 2.818 67 Y HA 0.738 5.322 4.550 0.056 0.000 0.341 67 Y C -1.272 174.680 175.900 0.087 0.000 1.283 67 Y CA -1.107 57.019 58.100 0.044 0.000 1.075 67 Y CB 1.731 40.203 38.460 0.019 0.000 1.370 67 Y HN 0.583 nan 8.280 nan 0.000 0.448 68 T N 0.804 115.476 114.554 0.197 0.000 2.927 68 T HA 0.219 4.600 4.350 0.052 0.000 0.350 68 T C -2.125 172.633 174.700 0.098 0.000 1.746 68 T CA -0.652 61.484 62.100 0.060 0.000 1.081 68 T CB 1.230 70.053 68.868 -0.075 0.000 1.551 68 T HN 0.975 nan 8.240 nan 0.000 0.489 69 E N 3.565 123.753 120.200 -0.020 0.000 2.313 69 E HA 0.583 4.965 4.350 0.052 0.000 0.276 69 E C -0.890 175.712 176.600 0.003 0.000 1.031 69 E CA -0.482 55.787 56.400 -0.218 0.000 0.857 69 E CB 0.727 30.304 29.700 -0.205 0.000 1.040 69 E HN 0.444 nan 8.360 nan 0.000 0.408 70 F N -0.531 119.219 119.950 -0.334 0.000 2.713 70 F HA 0.538 5.098 4.527 0.054 0.000 0.311 70 F C -1.761 173.914 175.800 -0.209 0.000 1.141 70 F CA -1.407 56.450 58.000 -0.238 0.000 0.939 70 F CB 1.364 40.124 39.000 -0.400 0.000 1.325 70 F HN 0.219 nan 8.300 nan 0.000 0.453 71 T N 3.289 117.648 114.554 -0.325 0.000 2.847 71 T HA 0.561 4.942 4.350 0.052 0.000 0.291 71 T C -2.826 171.687 174.700 -0.312 0.000 0.998 71 T CA -1.090 60.748 62.100 -0.436 0.000 0.967 71 T CB 1.655 70.407 68.868 -0.192 0.000 0.954 71 T HN 0.380 nan 8.240 nan 0.000 0.441 72 P HA 0.388 nan 4.420 nan 0.000 0.271 72 P C -0.478 176.859 177.300 0.062 0.000 1.244 72 P CA -0.229 62.835 63.100 -0.060 0.000 0.793 72 P CB 0.474 32.154 31.700 -0.033 0.000 0.984 73 T N -3.992 110.659 114.554 0.162 0.000 3.579 73 T HA 0.159 4.541 4.350 0.052 0.000 0.360 73 T C 0.721 175.485 174.700 0.107 0.000 1.285 73 T CA -0.847 61.314 62.100 0.102 0.000 1.127 73 T CB 0.546 69.468 68.868 0.091 0.000 1.244 73 T HN 0.445 nan 8.240 nan 0.000 0.476 74 E N 1.920 122.158 120.200 0.063 0.000 2.277 74 E HA -0.350 4.031 4.350 0.052 0.000 0.216 74 E C 1.500 178.129 176.600 0.049 0.000 1.068 74 E CA 1.695 58.121 56.400 0.043 0.000 0.866 74 E CB -0.389 29.325 29.700 0.023 0.000 0.749 74 E HN 0.645 nan 8.360 nan 0.000 0.465 75 K N 1.563 121.993 120.400 0.050 0.000 1.974 75 K HA -0.129 4.222 4.320 0.052 0.000 0.231 75 K C 0.521 177.144 176.600 0.039 0.000 1.035 75 K CA 1.631 57.942 56.287 0.041 0.000 1.044 75 K CB -1.149 31.363 32.500 0.020 0.000 0.738 75 K HN 0.195 nan 8.250 nan 0.000 0.447 76 D N 1.538 121.965 120.400 0.045 0.000 2.304 76 D HA 0.110 4.781 4.640 0.052 0.000 0.247 76 D C -0.011 176.265 176.300 -0.041 0.000 1.089 76 D CA -0.133 53.826 54.000 -0.068 0.000 0.910 76 D CB 0.572 41.241 40.800 -0.218 0.000 1.199 76 D HN 0.255 nan 8.370 nan 0.000 0.426 77 E N 1.001 121.126 120.200 -0.126 0.000 2.129 77 E HA 0.351 4.733 4.350 0.052 0.000 0.268 77 E C -1.199 175.359 176.600 -0.070 0.000 0.900 77 E CA -0.831 55.577 56.400 0.013 0.000 0.755 77 E CB 0.628 30.342 29.700 0.024 0.000 1.117 77 E HN 0.329 nan 8.360 nan 0.000 0.410 78 Y N 2.149 122.614 120.300 0.276 0.000 2.457 78 Y HA 0.748 5.331 4.550 0.055 0.000 0.333 78 Y C 0.369 176.365 175.900 0.159 0.000 1.119 78 Y CA -0.608 57.599 58.100 0.178 0.000 1.143 78 Y CB 2.168 40.688 38.460 0.098 0.000 1.230 78 Y HN 0.808 nan 8.280 nan 0.000 0.469 79 A N 0.238 123.190 122.820 0.221 0.000 2.588 79 A HA 0.691 5.042 4.320 0.052 0.000 0.290 79 A C -1.900 175.715 177.584 0.052 0.000 1.136 79 A CA -0.741 51.381 52.037 0.140 0.000 0.681 79 A CB 1.185 20.246 19.000 0.102 0.000 1.282 79 A HN 0.813 nan 8.150 nan 0.000 0.421 80 c N 0.910 119.525 118.600 0.025 0.000 2.346 80 c HA 0.744 5.345 4.570 0.052 0.000 0.326 80 c C -0.181 173.880 174.090 -0.050 0.000 1.224 80 c CA -0.501 55.806 56.329 -0.036 0.000 1.408 80 c CB 0.023 42.514 42.510 -0.032 0.000 2.089 80 c HN 0.767 nan 8.230 nan 0.000 0.456 81 R N 5.314 125.764 120.500 -0.083 0.000 2.215 81 R HA 0.646 5.018 4.340 0.052 0.000 0.336 81 R C -1.344 174.876 176.300 -0.135 0.000 0.996 81 R CA -0.183 55.867 56.100 -0.083 0.000 0.847 81 R CB 1.064 31.323 30.300 -0.069 0.000 1.127 81 R HN 0.653 nan 8.270 nan 0.000 0.465 82 V N 4.996 124.834 119.914 -0.125 0.000 2.483 82 V HA 0.347 4.499 4.120 0.052 0.000 0.295 82 V C 0.054 176.076 176.094 -0.119 0.000 1.035 82 V CA -0.808 61.392 62.300 -0.166 0.000 0.896 82 V CB 1.661 33.379 31.823 -0.176 0.000 0.986 82 V HN 0.758 nan 8.190 nan 0.000 0.447 83 N N 2.335 120.962 118.700 -0.122 0.000 2.284 83 N HA 0.556 5.327 4.740 0.052 0.000 0.300 83 N C -1.631 173.866 175.510 -0.021 0.000 1.047 83 N CA -0.406 52.605 53.050 -0.065 0.000 0.821 83 N CB 2.069 40.519 38.487 -0.062 0.000 1.337 83 N HN 0.930 nan 8.380 nan 0.000 0.482 84 H N 1.040 120.033 119.070 -0.129 0.000 3.064 84 H HA 0.127 4.717 4.556 0.056 0.000 0.352 84 H C -0.344 174.944 175.328 -0.066 0.000 1.260 84 H CA -0.526 55.445 56.048 -0.129 0.000 1.160 84 H CB 1.144 30.791 29.762 -0.192 0.000 1.879 84 H HN 0.156 nan 8.280 nan 0.000 0.544 85 V N 2.739 122.338 119.914 -0.524 0.000 3.305 85 V HA -0.084 4.067 4.120 0.052 0.000 0.269 85 V C 1.294 177.249 176.094 -0.231 0.000 1.157 85 V CA 2.531 64.642 62.300 -0.314 0.000 1.157 85 V CB -0.829 30.827 31.823 -0.279 0.000 0.772 85 V HN 0.953 nan 8.190 nan 0.000 0.498 86 T N -1.988 112.424 114.554 -0.237 0.000 3.129 86 T HA 0.238 4.620 4.350 0.052 0.000 0.251 86 T C 0.536 175.255 174.700 0.031 0.000 1.117 86 T CA 0.082 62.177 62.100 -0.009 0.000 1.034 86 T CB -0.273 68.688 68.868 0.154 0.000 0.968 86 T HN 0.344 nan 8.240 nan 0.000 0.526 87 L N 2.344 123.576 121.223 0.014 0.000 2.295 87 L HA 0.399 4.771 4.340 0.052 0.000 0.285 87 L C 1.670 178.538 176.870 -0.003 0.000 1.035 87 L CA -0.716 54.135 54.840 0.018 0.000 0.806 87 L CB 1.745 43.818 42.059 0.024 0.000 1.214 87 L HN 0.195 nan 8.230 nan 0.000 0.426 88 S N 1.957 117.658 115.700 0.001 0.000 2.382 88 S HA -0.092 4.409 4.470 0.052 0.000 0.228 88 S C 0.481 175.076 174.600 -0.008 0.000 1.027 88 S CA 0.459 58.656 58.200 -0.004 0.000 0.991 88 S CB -0.110 63.090 63.200 0.001 0.000 0.823 88 S HN 0.757 nan 8.310 nan 0.000 0.469 89 Q N -0.119 119.677 119.800 -0.007 0.000 2.534 89 Q HA 0.564 4.936 4.340 0.052 0.000 0.290 89 Q C -3.421 172.571 176.000 -0.013 0.000 0.991 89 Q CA -2.675 53.121 55.803 -0.012 0.000 0.783 89 Q CB 0.389 29.122 28.738 -0.010 0.000 1.470 89 Q HN -0.052 nan 8.270 nan 0.000 0.406 90 P HA -0.038 nan 4.420 nan 0.000 0.264 90 P C -1.062 176.224 177.300 -0.024 0.000 1.179 90 P CA 0.247 63.330 63.100 -0.029 0.000 0.763 90 P CB 0.436 32.114 31.700 -0.036 0.000 0.806 91 K N 1.852 122.235 120.400 -0.029 0.000 2.185 91 K HA 0.488 4.839 4.320 0.052 0.000 0.269 91 K C -0.906 175.681 176.600 -0.022 0.000 0.987 91 K CA -0.547 55.728 56.287 -0.019 0.000 0.865 91 K CB 0.690 33.179 32.500 -0.018 0.000 1.090 91 K HN 0.173 nan 8.250 nan 0.000 0.450 92 I N 3.735 124.302 120.570 -0.006 0.000 2.378 92 I HA 0.363 4.564 4.170 0.052 0.000 0.291 92 I C -0.474 175.656 176.117 0.022 0.000 0.992 92 I CA -0.938 60.363 61.300 0.002 0.000 1.154 92 I CB 1.256 39.258 38.000 0.005 0.000 1.315 92 I HN 0.361 nan 8.210 nan 0.000 0.448 93 V N 5.031 124.966 119.914 0.034 0.000 2.531 93 V HA 0.459 4.610 4.120 0.052 0.000 0.301 93 V C -0.006 176.146 176.094 0.096 0.000 1.034 93 V CA -0.942 61.395 62.300 0.062 0.000 0.865 93 V CB 1.866 33.730 31.823 0.068 0.000 0.995 93 V HN 0.864 nan 8.190 nan 0.000 0.424 94 K N 3.839 124.306 120.400 0.112 0.000 2.183 94 K HA 0.283 4.634 4.320 0.052 0.000 0.274 94 K C -0.538 176.199 176.600 0.229 0.000 1.009 94 K CA -0.597 55.779 56.287 0.150 0.000 0.888 94 K CB 1.106 33.666 32.500 0.100 0.000 1.078 94 K HN 0.654 nan 8.250 nan 0.000 0.459 95 W N 4.059 125.413 121.300 0.090 0.000 2.170 95 W HA 0.089 4.782 4.660 0.055 0.000 0.342 95 W C -0.591 175.997 176.519 0.115 0.000 1.294 95 W CA 0.377 57.786 57.345 0.106 0.000 1.246 95 W CB 0.290 29.825 29.460 0.124 0.000 1.156 95 W HN 0.767 nan 8.180 nan 0.000 0.572 96 D N 3.820 124.012 120.400 -0.348 0.000 2.937 96 D HA 0.409 5.080 4.640 0.052 0.000 0.215 96 D C -1.019 174.981 176.300 -0.500 0.000 1.274 96 D CA -0.753 52.991 54.000 -0.427 0.000 0.869 96 D CB 0.994 41.715 40.800 -0.132 0.000 1.675 96 D HN 0.449 nan 8.370 nan 0.000 0.538 97 R N 0.000 120.177 120.500 -0.538 0.000 2.786 97 R HA 0.000 4.371 4.340 0.052 0.000 0.208 97 R CA 0.000 55.900 56.100 -0.333 0.000 0.921 97 R CB 0.000 30.045 30.300 -0.425 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535