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 1kj3_1_M DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 0.000 176.124 176.117 0.012 0.000 1.063 1 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 1 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 2 Q N 4.822 124.668 119.800 0.075 0.000 2.222 2 Q HA 0.544 4.885 4.340 0.001 0.000 0.252 2 Q C -0.671 175.440 176.000 0.184 0.000 0.926 2 Q CA -0.707 55.196 55.803 0.166 0.000 0.899 2 Q CB 2.621 31.461 28.738 0.171 0.000 1.250 2 Q HN 0.344 nan 8.270 nan 0.000 0.441 3 K N 1.327 121.892 120.400 0.276 0.000 2.345 3 K HA 0.357 4.677 4.320 0.001 0.000 0.255 3 K C -0.964 175.773 176.600 0.228 0.000 0.934 3 K CA -0.521 55.900 56.287 0.225 0.000 0.801 3 K CB 1.982 34.609 32.500 0.211 0.000 1.137 3 K HN 0.471 nan 8.250 nan 0.000 0.424 4 T N 4.801 119.445 114.554 0.151 0.000 2.851 4 T HA 0.160 4.510 4.350 0.001 0.000 0.298 4 T C -2.325 172.404 174.700 0.048 0.000 0.977 4 T CA -1.235 60.921 62.100 0.094 0.000 1.126 4 T CB 0.497 69.414 68.868 0.083 0.000 0.916 4 T HN 0.280 nan 8.240 nan 0.000 0.529 5 P HA 0.142 nan 4.420 nan 0.000 0.268 5 P C -0.589 176.715 177.300 0.007 0.000 1.205 5 P CA -0.372 62.706 63.100 -0.037 0.000 0.771 5 P CB 0.496 32.027 31.700 -0.281 0.000 0.858 6 Q N 2.100 121.924 119.800 0.039 0.000 2.316 6 Q HA 0.559 4.900 4.340 0.001 0.000 0.264 6 Q C -0.117 175.894 176.000 0.017 0.000 0.987 6 Q CA -0.428 55.392 55.803 0.029 0.000 0.852 6 Q CB 1.788 30.547 28.738 0.035 0.000 1.287 6 Q HN 0.435 nan 8.270 nan 0.000 0.448 7 I N 1.030 121.621 120.570 0.035 0.000 2.646 7 I HA 0.402 4.572 4.170 0.001 0.000 0.299 7 I C -0.174 176.017 176.117 0.123 0.000 1.036 7 I CA -0.732 60.602 61.300 0.056 0.000 1.074 7 I CB 2.045 40.062 38.000 0.029 0.000 1.258 7 I HN 0.260 nan 8.210 nan 0.000 0.430 8 Q N 3.789 123.714 119.800 0.207 0.000 2.289 8 Q HA 0.583 4.923 4.340 0.001 0.000 0.270 8 Q C -1.664 174.561 176.000 0.374 0.000 1.038 8 Q CA -0.726 55.257 55.803 0.299 0.000 0.812 8 Q CB 3.493 32.443 28.738 0.354 0.000 1.300 8 Q HN 0.399 nan 8.270 nan 0.000 0.427 9 V N 3.659 123.783 119.914 0.350 0.000 2.448 9 V HA 0.648 4.768 4.120 0.001 0.000 0.295 9 V C -1.033 175.321 176.094 0.434 0.000 1.025 9 V CA -0.667 61.778 62.300 0.242 0.000 0.859 9 V CB 0.544 32.477 31.823 0.182 0.000 0.988 9 V HN 0.757 nan 8.190 nan 0.000 0.431 10 Y N 1.624 121.985 120.300 0.100 0.000 2.677 10 Y HA 0.757 5.307 4.550 0.001 0.000 0.334 10 Y C -0.227 175.659 175.900 -0.023 0.000 1.196 10 Y CA -1.161 57.052 58.100 0.189 0.000 1.059 10 Y CB 1.059 39.618 38.460 0.165 0.000 1.315 10 Y HN 0.540 nan 8.280 nan 0.000 0.455 11 S N 1.056 116.881 115.700 0.209 0.000 2.616 11 S HA 0.385 4.855 4.470 0.001 0.000 0.277 11 S C 0.813 175.481 174.600 0.113 0.000 1.234 11 S CA -0.483 57.752 58.200 0.058 0.000 1.028 11 S CB 2.064 65.419 63.200 0.259 0.000 0.988 11 S HN 1.014 nan 8.310 nan 0.000 0.522 12 R N 0.729 121.208 120.500 -0.034 0.000 2.075 12 R HA -0.045 4.295 4.340 0.001 0.000 0.232 12 R C 0.173 176.339 176.300 -0.223 0.000 1.126 12 R CA 1.154 57.157 56.100 -0.162 0.000 0.963 12 R CB -0.131 29.962 30.300 -0.345 0.000 0.858 12 R HN 0.780 nan 8.270 nan 0.000 0.435 13 H N -0.398 118.726 119.070 0.091 0.000 2.651 13 H HA 0.346 4.902 4.556 0.000 0.000 0.353 13 H C -2.356 173.044 175.328 0.121 0.000 1.178 13 H CA -2.823 53.273 56.048 0.080 0.000 1.224 13 H CB 1.323 31.108 29.762 0.039 0.000 1.702 13 H HN 0.050 nan 8.280 nan 0.000 0.550 14 P HA 0.055 nan 4.420 nan 0.000 0.267 14 P C -2.420 174.992 177.300 0.187 0.000 1.209 14 P CA -1.049 62.165 63.100 0.191 0.000 0.763 14 P CB -0.325 31.453 31.700 0.130 0.000 0.816 15 P HA 0.150 nan 4.420 nan 0.000 0.271 15 P C -0.492 176.889 177.300 0.134 0.000 1.226 15 P CA 0.379 63.622 63.100 0.238 0.000 0.765 15 P CB 0.821 32.786 31.700 0.442 0.000 0.835 16 E N 2.551 122.795 120.200 0.072 0.000 2.216 16 E HA 0.196 4.546 4.350 0.001 0.000 0.260 16 E C -0.493 176.118 176.600 0.018 0.000 0.880 16 E CA -0.867 55.554 56.400 0.036 0.000 0.765 16 E CB 1.027 30.731 29.700 0.006 0.000 1.174 16 E HN 0.355 nan 8.360 nan 0.000 0.417 17 N N 1.184 119.908 118.700 0.040 0.000 2.359 17 N HA -0.016 4.724 4.740 0.001 0.000 0.261 17 N C 1.003 176.517 175.510 0.006 0.000 1.267 17 N CA 1.381 54.455 53.050 0.039 0.000 0.864 17 N CB 0.866 39.385 38.487 0.054 0.000 1.063 17 N HN 0.919 nan 8.380 nan 0.000 0.474 18 G N 1.108 109.902 108.800 -0.011 0.000 2.159 18 G HA2 -0.297 3.663 3.960 0.001 0.000 0.256 18 G HA3 -0.297 3.663 3.960 0.001 0.000 0.256 18 G C 0.137 175.006 174.900 -0.052 0.000 0.977 18 G CA 0.426 45.512 45.100 -0.023 0.000 0.652 18 G HN 0.661 nan 8.290 nan 0.000 0.531 19 K N 0.960 121.311 120.400 -0.082 0.000 2.450 19 K HA 0.545 4.865 4.320 0.001 0.000 0.257 19 K C -2.545 173.960 176.600 -0.158 0.000 0.953 19 K CA -2.321 53.909 56.287 -0.095 0.000 0.844 19 K CB 1.932 34.388 32.500 -0.072 0.000 1.103 19 K HN -0.063 nan 8.250 nan 0.000 0.429 20 P HA -0.046 nan 4.420 nan 0.000 0.264 20 P C -0.877 176.330 177.300 -0.155 0.000 1.173 20 P CA 0.257 63.264 63.100 -0.154 0.000 0.761 20 P CB 0.457 32.109 31.700 -0.080 0.000 0.794 21 N N 1.617 120.200 118.700 -0.195 0.000 3.378 21 N HA 0.435 5.175 4.740 0.001 0.000 0.294 21 N C -1.894 173.653 175.510 0.063 0.000 1.544 21 N CA -0.371 52.640 53.050 -0.066 0.000 0.872 21 N CB 1.142 39.505 38.487 -0.207 0.000 1.670 21 N HN -0.003 nan 8.380 nan 0.000 0.551 22 I N 1.942 122.609 120.570 0.163 0.000 2.498 22 I HA 0.425 4.595 4.170 0.001 0.000 0.290 22 I C -0.648 175.497 176.117 0.046 0.000 1.032 22 I CA -0.611 60.770 61.300 0.136 0.000 1.073 22 I CB 1.327 39.338 38.000 0.018 0.000 1.251 22 I HN 0.451 nan 8.210 nan 0.000 0.426 23 L N 7.394 128.489 121.223 -0.213 0.000 2.307 23 L HA 0.546 4.886 4.340 0.001 0.000 0.284 23 L C -0.529 176.053 176.870 -0.480 0.000 1.023 23 L CA 0.037 54.468 54.840 -0.683 0.000 0.810 23 L CB 0.862 42.019 42.059 -1.504 0.000 1.231 23 L HN 0.450 nan 8.230 nan 0.000 0.423 24 N N 3.203 121.552 118.700 -0.585 0.000 2.384 24 N HA 0.468 5.209 4.740 0.001 0.000 0.301 24 N C -1.446 173.791 175.510 -0.455 0.000 1.133 24 N CA -0.361 52.370 53.050 -0.532 0.000 0.853 24 N CB 1.977 39.922 38.487 -0.905 0.000 1.241 24 N HN 0.636 nan 8.380 nan 0.000 0.502 25 c N 3.039 121.524 118.600 -0.192 0.000 2.654 25 c HA 0.363 4.933 4.570 0.001 0.000 0.315 25 c C -1.123 173.044 174.090 0.129 0.000 1.054 25 c CA -0.767 55.539 56.329 -0.038 0.000 1.419 25 c CB -1.504 40.972 42.510 -0.057 0.000 1.889 25 c HN 0.650 nan 8.230 nan 0.000 0.447 26 Y N 5.619 125.973 120.300 0.090 0.000 2.425 26 Y HA 0.610 5.160 4.550 0.000 0.000 0.347 26 Y C -0.356 175.647 175.900 0.172 0.000 0.976 26 Y CA -0.321 57.887 58.100 0.180 0.000 1.190 26 Y CB 1.011 39.663 38.460 0.320 0.000 1.136 26 Y HN 0.525 nan 8.280 nan 0.000 0.517 27 V N 6.736 126.603 119.914 -0.080 0.000 2.384 27 V HA 0.545 4.666 4.120 0.001 0.000 0.287 27 V C 0.005 176.134 176.094 0.058 0.000 1.020 27 V CA -0.413 61.859 62.300 -0.048 0.000 0.850 27 V CB 1.157 32.940 31.823 -0.067 0.000 0.987 27 V HN 0.870 nan 8.190 nan 0.000 0.436 28 T N 0.943 115.511 114.554 0.024 0.000 2.831 28 T HA 0.544 4.894 4.350 0.001 0.000 0.287 28 T C -0.239 174.581 174.700 0.199 0.000 1.070 28 T CA -0.584 61.557 62.100 0.070 0.000 1.010 28 T CB 1.816 70.575 68.868 -0.182 0.000 1.264 28 T HN 0.389 nan 8.240 nan 0.000 0.532 29 Q N -0.695 119.161 119.800 0.094 0.000 2.481 29 Q HA -0.142 4.198 4.340 0.001 0.000 0.272 29 Q C -0.453 175.654 176.000 0.178 0.000 1.157 29 Q CA 0.906 56.769 55.803 0.099 0.000 0.935 29 Q CB -2.705 26.079 28.738 0.077 0.000 1.338 29 Q HN 0.805 nan 8.270 nan 0.000 0.494 30 F N -2.235 117.762 119.950 0.078 0.000 2.575 30 F HA 0.893 5.420 4.527 0.000 0.000 0.330 30 F C 0.049 176.026 175.800 0.296 0.000 1.056 30 F CA -1.170 56.843 58.000 0.022 0.000 0.964 30 F CB 1.751 40.557 39.000 -0.323 0.000 1.258 30 F HN 0.036 nan 8.300 nan 0.000 0.484 31 H N 0.954 120.297 119.070 0.456 0.000 3.153 31 H HA 0.271 4.827 4.556 0.001 0.000 0.323 31 H C -3.181 172.436 175.328 0.482 0.000 1.096 31 H CA -1.377 54.952 56.048 0.469 0.000 1.385 31 H CB 2.763 32.710 29.762 0.308 0.000 2.027 31 H HN 0.511 nan 8.280 nan 0.000 0.499 32 P HA 0.116 nan 4.420 nan 0.000 0.274 32 P C -2.190 175.161 177.300 0.086 0.000 1.260 32 P CA -1.022 62.177 63.100 0.164 0.000 0.793 32 P CB 0.695 32.455 31.700 0.099 0.000 1.048 33 P HA -0.115 nan 4.420 nan 0.000 0.223 33 P C 0.763 178.032 177.300 -0.052 0.000 1.151 33 P CA 1.250 63.970 63.100 -0.633 0.000 0.787 33 P CB -0.369 30.508 31.700 -1.373 0.000 0.788 34 H N 0.726 119.752 119.070 -0.073 0.000 2.929 34 H HA 0.301 4.857 4.556 0.000 0.000 0.317 34 H C -0.458 174.897 175.328 0.045 0.000 1.031 34 H CA 0.281 56.308 56.048 -0.036 0.000 1.466 34 H CB 0.103 29.822 29.762 -0.072 0.000 1.482 34 H HN 0.018 nan 8.280 nan 0.000 0.561 35 I N 4.035 124.215 120.570 -0.651 0.000 2.908 35 I HA 0.179 4.349 4.170 0.001 0.000 0.300 35 I C -1.505 174.318 176.117 -0.489 0.000 1.385 35 I CA -0.640 60.380 61.300 -0.467 0.000 1.004 35 I CB 2.428 40.163 38.000 -0.442 0.000 1.309 35 I HN 0.630 nan 8.210 nan 0.000 0.449 36 E N 6.879 126.884 120.200 -0.325 0.000 2.165 36 E HA 0.550 4.901 4.350 0.001 0.000 0.266 36 E C -1.671 174.829 176.600 -0.167 0.000 0.889 36 E CA -0.616 55.657 56.400 -0.212 0.000 0.756 36 E CB 1.642 31.261 29.700 -0.136 0.000 1.131 36 E HN 0.470 nan 8.360 nan 0.000 0.411 37 I N 3.735 124.219 120.570 -0.142 0.000 2.436 37 I HA 0.271 4.441 4.170 0.001 0.000 0.289 37 I C -0.408 175.653 176.117 -0.095 0.000 1.010 37 I CA -0.547 60.680 61.300 -0.122 0.000 1.098 37 I CB 1.895 39.825 38.000 -0.117 0.000 1.266 37 I HN 0.390 nan 8.210 nan 0.000 0.434 38 Q N 6.336 126.083 119.800 -0.089 0.000 2.397 38 Q HA 0.673 5.013 4.340 0.001 0.000 0.275 38 Q C -1.285 174.665 176.000 -0.084 0.000 1.090 38 Q CA -0.918 54.839 55.803 -0.078 0.000 0.809 38 Q CB 3.453 32.151 28.738 -0.067 0.000 1.362 38 Q HN 0.531 nan 8.270 nan 0.000 0.431 39 M N 2.726 122.279 119.600 -0.078 0.000 2.294 39 M HA 0.498 4.978 4.480 0.001 0.000 0.335 39 M C -1.178 175.091 176.300 -0.052 0.000 1.079 39 M CA -0.500 54.752 55.300 -0.080 0.000 0.982 39 M CB 1.297 33.836 32.600 -0.101 0.000 1.651 39 M HN 0.363 nan 8.290 nan 0.000 0.437 40 L N 2.838 124.030 121.223 -0.051 0.000 2.334 40 L HA 0.632 4.972 4.340 0.001 0.000 0.273 40 L C -0.302 176.538 176.870 -0.049 0.000 1.013 40 L CA -0.764 54.046 54.840 -0.049 0.000 0.816 40 L CB 1.843 43.854 42.059 -0.080 0.000 1.278 40 L HN 0.605 nan 8.230 nan 0.000 0.431 41 K N 2.890 123.230 120.400 -0.101 0.000 2.483 41 K HA 0.284 4.604 4.320 0.001 0.000 0.256 41 K C -0.562 175.917 176.600 -0.201 0.000 0.961 41 K CA -0.457 55.649 56.287 -0.301 0.000 0.873 41 K CB 0.688 33.027 32.500 -0.267 0.000 1.107 41 K HN 0.685 nan 8.250 nan 0.000 0.432 42 N N 3.163 121.744 118.700 -0.198 0.000 2.735 42 N HA -0.203 4.537 4.740 0.001 0.000 0.248 42 N C 0.532 176.026 175.510 -0.026 0.000 1.083 42 N CA 1.502 54.504 53.050 -0.079 0.000 0.703 42 N CB -1.312 37.127 38.487 -0.079 0.000 1.005 42 N HN 1.120 nan 8.380 nan 0.000 0.550 43 G N -0.980 107.813 108.800 -0.012 0.000 2.179 43 G HA2 -0.372 3.589 3.960 0.001 0.000 0.260 43 G HA3 -0.372 3.589 3.960 0.001 0.000 0.260 43 G C 0.024 174.915 174.900 -0.015 0.000 0.977 43 G CA 0.951 46.054 45.100 0.005 0.000 0.641 43 G HN 0.647 nan 8.290 nan 0.000 0.533 44 K N 0.726 121.109 120.400 -0.029 0.000 2.182 44 K HA 0.474 4.795 4.320 0.001 0.000 0.262 44 K C 0.491 177.074 176.600 -0.029 0.000 0.957 44 K CA -0.919 55.354 56.287 -0.024 0.000 0.842 44 K CB 0.699 33.186 32.500 -0.021 0.000 1.099 44 K HN 0.023 nan 8.250 nan 0.000 0.438 45 K N 5.171 125.557 120.400 -0.024 0.000 2.451 45 K HA 0.046 4.366 4.320 0.001 0.000 0.280 45 K C -0.468 176.121 176.600 -0.019 0.000 1.020 45 K CA 0.077 56.348 56.287 -0.027 0.000 1.008 45 K CB 0.267 32.750 32.500 -0.027 0.000 0.917 45 K HN 0.603 nan 8.250 nan 0.000 0.478 46 I N 8.413 128.973 120.570 -0.018 0.000 2.396 46 I HA 0.055 4.225 4.170 0.001 0.000 0.289 46 I C -1.355 174.750 176.117 -0.020 0.000 1.056 46 I CA -1.997 59.300 61.300 -0.005 0.000 1.365 46 I CB 1.181 39.184 38.000 0.005 0.000 1.407 46 I HN 0.552 nan 8.210 nan 0.000 0.509 47 P HA -0.158 nan 4.420 nan 0.000 0.213 47 P C 0.332 177.613 177.300 -0.031 0.000 1.170 47 P CA 0.978 64.066 63.100 -0.020 0.000 0.889 47 P CB 0.063 31.756 31.700 -0.012 0.000 0.782 48 K N 1.652 122.034 120.400 -0.030 0.000 2.183 48 K HA 0.211 4.531 4.320 0.001 0.000 0.272 48 K C -1.416 175.136 176.600 -0.079 0.000 1.113 48 K CA -0.081 56.178 56.287 -0.047 0.000 0.949 48 K CB -0.284 32.196 32.500 -0.033 0.000 1.365 48 K HN -0.128 nan 8.250 nan 0.000 0.420 49 V N 4.712 124.565 119.914 -0.102 0.000 2.376 49 V HA 0.216 4.336 4.120 0.001 0.000 0.287 49 V C -0.132 175.841 176.094 -0.202 0.000 1.015 49 V CA -0.837 61.372 62.300 -0.152 0.000 0.834 49 V CB 1.409 33.159 31.823 -0.121 0.000 1.001 49 V HN 0.682 nan 8.190 nan 0.000 0.428 50 E N 4.916 124.899 120.200 -0.362 0.000 2.331 50 E HA 0.438 4.789 4.350 0.001 0.000 0.272 50 E C -0.708 175.699 176.600 -0.321 0.000 1.036 50 E CA -0.453 55.707 56.400 -0.399 0.000 0.864 50 E CB 1.125 30.435 29.700 -0.651 0.000 1.035 50 E HN 0.415 nan 8.360 nan 0.000 0.408 51 M N 1.632 121.159 119.600 -0.121 0.000 2.456 51 M HA 0.216 4.697 4.480 0.001 0.000 0.324 51 M C 0.134 176.475 176.300 0.068 0.000 1.124 51 M CA -0.725 54.568 55.300 -0.011 0.000 0.959 51 M CB 1.511 34.103 32.600 -0.014 0.000 1.692 51 M HN 0.486 nan 8.290 nan 0.000 0.444 52 S N 1.015 116.791 115.700 0.126 0.000 2.645 52 S HA 0.357 4.827 4.470 0.001 0.000 0.266 52 S C -0.145 174.499 174.600 0.074 0.000 1.258 52 S CA -0.705 57.568 58.200 0.122 0.000 0.990 52 S CB 0.886 64.172 63.200 0.144 0.000 0.967 52 S HN 0.623 nan 8.310 nan 0.000 0.556 53 D N 0.943 121.375 120.400 0.054 0.000 2.399 53 D HA 0.091 4.732 4.640 0.001 0.000 0.241 53 D C 0.000 176.308 176.300 0.014 0.000 1.133 53 D CA 0.370 54.388 54.000 0.031 0.000 0.890 53 D CB 0.563 41.377 40.800 0.022 0.000 1.201 53 D HN 0.571 nan 8.370 nan 0.000 0.432 54 M N 1.077 120.686 119.600 0.015 0.000 2.250 54 M HA 0.144 4.625 4.480 0.001 0.000 0.344 54 M C -0.517 175.754 176.300 -0.048 0.000 1.150 54 M CA 0.193 55.492 55.300 -0.002 0.000 1.147 54 M CB 0.658 33.284 32.600 0.043 0.000 1.498 54 M HN 0.234 nan 8.290 nan 0.000 0.461 55 S N 2.710 118.270 115.700 -0.233 0.000 2.661 55 S HA 0.792 5.263 4.470 0.001 0.000 0.285 55 S C -1.227 173.202 174.600 -0.284 0.000 1.138 55 S CA -0.779 57.216 58.200 -0.343 0.000 0.855 55 S CB 1.692 64.519 63.200 -0.620 0.000 1.136 55 S HN 0.643 nan 8.310 nan 0.000 0.484 56 F N -0.122 119.676 119.950 -0.254 0.000 2.603 56 F HA 0.903 5.430 4.527 0.001 0.000 0.317 56 F C -0.069 175.736 175.800 0.009 0.000 1.066 56 F CA -0.918 56.910 58.000 -0.288 0.000 0.941 56 F CB 0.952 39.509 39.000 -0.737 0.000 1.291 56 F HN 0.648 nan 8.300 nan 0.000 0.472 57 S N 0.898 116.758 115.700 0.267 0.000 2.768 57 S HA 0.420 4.890 4.470 0.001 0.000 0.300 57 S C 0.722 175.334 174.600 0.021 0.000 1.122 57 S CA -0.796 57.471 58.200 0.112 0.000 0.995 57 S CB 1.330 64.563 63.200 0.055 0.000 1.195 57 S HN 0.704 nan 8.310 nan 0.000 0.547 58 K N 1.043 121.369 120.400 -0.123 0.000 2.281 58 K HA -0.115 4.205 4.320 0.001 0.000 0.203 58 K C 0.901 177.230 176.600 -0.452 0.000 1.046 58 K CA 1.562 57.687 56.287 -0.271 0.000 0.938 58 K CB -0.695 31.678 32.500 -0.211 0.000 0.737 58 K HN 0.856 nan 8.250 nan 0.000 0.458 59 D N -2.521 117.706 120.400 -0.289 0.000 2.342 59 D HA -0.084 4.557 4.640 0.001 0.000 0.221 59 D C 0.259 176.459 176.300 -0.167 0.000 1.101 59 D CA -0.187 53.643 54.000 -0.283 0.000 0.837 59 D CB -0.346 40.393 40.800 -0.103 0.000 0.938 59 D HN 0.263 nan 8.370 nan 0.000 0.508 60 W N -0.009 121.301 121.300 0.016 0.000 1.131 60 W HA -0.309 4.351 4.660 0.000 0.000 0.231 60 W C 0.669 177.061 176.519 -0.212 0.000 0.958 60 W CA 0.483 57.755 57.345 -0.122 0.000 0.376 60 W CB -2.226 27.127 29.460 -0.178 0.000 1.959 60 W HN 0.188 nan 8.180 nan 0.000 1.226 61 S N 1.304 117.064 115.700 0.101 0.000 2.568 61 S HA 0.451 4.922 4.470 0.001 0.000 0.282 61 S C -0.241 174.270 174.600 -0.148 0.000 1.338 61 S CA -0.305 57.915 58.200 0.033 0.000 1.045 61 S CB 0.638 63.878 63.200 0.066 0.000 0.873 61 S HN 0.096 nan 8.310 nan 0.000 0.516 62 F N 1.527 121.312 119.950 -0.275 0.000 2.408 62 F HA 0.630 5.157 4.527 0.000 0.000 0.325 62 F C 0.156 175.611 175.800 -0.575 0.000 1.082 62 F CA -0.630 57.084 58.000 -0.476 0.000 1.032 62 F CB 1.145 39.654 39.000 -0.818 0.000 1.259 62 F HN 0.782 nan 8.300 nan 0.000 0.503 63 Y N 0.487 120.691 120.300 -0.161 0.000 2.552 63 Y HA 0.793 5.343 4.550 0.000 0.000 0.337 63 Y C -1.686 174.311 175.900 0.162 0.000 1.094 63 Y CA -1.600 56.493 58.100 -0.012 0.000 1.028 63 Y CB 1.367 39.796 38.460 -0.053 0.000 1.321 63 Y HN 0.645 nan 8.280 nan 0.000 0.456 64 I N 3.040 123.807 120.570 0.329 0.000 3.004 64 I HA 0.589 4.759 4.170 0.001 0.000 0.305 64 I C -2.252 174.062 176.117 0.328 0.000 1.312 64 I CA -1.298 60.160 61.300 0.264 0.000 0.992 64 I CB 2.410 40.547 38.000 0.230 0.000 1.282 64 I HN 0.819 nan 8.210 nan 0.000 0.449 65 L N 6.237 127.648 121.223 0.313 0.000 2.319 65 L HA 0.853 5.193 4.340 0.001 0.000 0.281 65 L C -0.738 176.269 176.870 0.228 0.000 1.005 65 L CA -0.060 54.976 54.840 0.325 0.000 0.828 65 L CB 1.276 43.514 42.059 0.298 0.000 1.227 65 L HN 0.630 nan 8.230 nan 0.000 0.415 66 A N 3.944 126.857 122.820 0.155 0.000 2.312 66 A HA 0.789 5.109 4.320 0.001 0.000 0.326 66 A C -1.068 176.567 177.584 0.084 0.000 1.172 66 A CA -0.242 51.839 52.037 0.073 0.000 0.821 66 A CB 0.311 19.303 19.000 -0.012 0.000 1.166 66 A HN 0.995 nan 8.150 nan 0.000 0.493 67 H N -1.405 117.614 119.070 -0.085 0.000 3.008 67 H HA 0.874 5.430 4.556 0.000 0.000 0.354 67 H C -0.668 174.590 175.328 -0.117 0.000 1.252 67 H CA -0.456 55.512 56.048 -0.134 0.000 1.117 67 H CB 1.825 31.513 29.762 -0.124 0.000 1.857 67 H HN 0.591 nan 8.280 nan 0.000 0.547 68 T N -0.046 114.458 114.554 -0.083 0.000 2.868 68 T HA 0.238 4.588 4.350 0.001 0.000 0.306 68 T C -1.318 173.378 174.700 -0.007 0.000 1.224 68 T CA -0.840 61.203 62.100 -0.095 0.000 1.012 68 T CB 1.703 70.496 68.868 -0.125 0.000 1.221 68 T HN 0.714 nan 8.240 nan 0.000 0.499 69 E N 1.692 121.916 120.200 0.040 0.000 2.301 69 E HA 0.582 4.933 4.350 0.001 0.000 0.275 69 E C -0.911 175.797 176.600 0.180 0.000 1.030 69 E CA -0.390 56.072 56.400 0.102 0.000 0.852 69 E CB 0.991 30.728 29.700 0.062 0.000 1.060 69 E HN 0.456 nan 8.360 nan 0.000 0.401 70 F N -1.467 118.403 119.950 -0.134 0.000 2.713 70 F HA 0.433 4.960 4.527 0.000 0.000 0.311 70 F C -1.301 174.433 175.800 -0.110 0.000 1.141 70 F CA -1.047 56.862 58.000 -0.151 0.000 0.939 70 F CB 1.347 40.125 39.000 -0.369 0.000 1.325 70 F HN 0.077 nan 8.300 nan 0.000 0.453 71 T N 3.812 118.175 114.554 -0.318 0.000 2.934 71 T HA 0.464 4.815 4.350 0.001 0.000 0.328 71 T C -2.851 171.689 174.700 -0.266 0.000 1.068 71 T CA -1.181 60.694 62.100 -0.375 0.000 1.018 71 T CB 1.057 69.852 68.868 -0.122 0.000 1.009 71 T HN 0.415 nan 8.240 nan 0.000 0.471 72 P HA 0.242 nan 4.420 nan 0.000 0.268 72 P C -0.111 177.274 177.300 0.143 0.000 1.205 72 P CA -0.091 63.020 63.100 0.019 0.000 0.771 72 P CB 0.483 32.253 31.700 0.116 0.000 0.858 73 T N -2.191 112.527 114.554 0.274 0.000 2.901 73 T HA 0.318 4.669 4.350 0.001 0.000 0.293 73 T C 0.970 175.783 174.700 0.189 0.000 1.084 73 T CA -0.550 61.660 62.100 0.183 0.000 1.008 73 T CB 1.798 70.759 68.868 0.155 0.000 1.170 73 T HN 0.170 nan 8.240 nan 0.000 0.509 74 E N 0.817 121.089 120.200 0.120 0.000 2.085 74 E HA -0.112 4.238 4.350 0.001 0.000 0.194 74 E C 1.946 178.606 176.600 0.099 0.000 0.994 74 E CA 2.582 59.039 56.400 0.094 0.000 0.801 74 E CB -0.528 29.207 29.700 0.060 0.000 0.743 74 E HN 0.883 nan 8.360 nan 0.000 0.453 75 T N -2.343 112.271 114.554 0.099 0.000 3.054 75 T HA 0.156 4.507 4.350 0.001 0.000 0.255 75 T C 0.163 174.923 174.700 0.100 0.000 1.035 75 T CA -0.391 61.758 62.100 0.083 0.000 0.941 75 T CB 0.087 68.986 68.868 0.052 0.000 1.026 75 T HN -0.137 nan 8.240 nan 0.000 0.533 76 D N 2.874 123.366 120.400 0.152 0.000 2.389 76 D HA 0.270 4.910 4.640 0.001 0.000 0.247 76 D C -0.247 176.139 176.300 0.143 0.000 1.128 76 D CA 0.484 54.549 54.000 0.110 0.000 0.884 76 D CB 1.446 42.335 40.800 0.149 0.000 1.194 76 D HN 0.164 nan 8.370 nan 0.000 0.441 77 T N 2.266 116.812 114.554 -0.013 0.000 2.824 77 T HA 0.422 4.773 4.350 0.001 0.000 0.280 77 T C -0.562 174.083 174.700 -0.092 0.000 0.995 77 T CA -0.395 61.765 62.100 0.100 0.000 1.009 77 T CB 0.575 69.523 68.868 0.132 0.000 0.955 77 T HN 0.142 nan 8.240 nan 0.000 0.452 78 Y N 0.654 121.138 120.300 0.307 0.000 2.499 78 Y HA 0.701 5.251 4.550 0.000 0.000 0.347 78 Y C 0.162 176.123 175.900 0.101 0.000 0.987 78 Y CA -0.859 57.330 58.100 0.148 0.000 1.044 78 Y CB 2.088 40.559 38.460 0.019 0.000 1.245 78 Y HN 0.863 nan 8.280 nan 0.000 0.461 79 A N 0.671 123.521 122.820 0.050 0.000 2.602 79 A HA 0.729 5.049 4.320 0.001 0.000 0.290 79 A C -1.898 175.598 177.584 -0.147 0.000 1.114 79 A CA -0.740 51.189 52.037 -0.180 0.000 0.683 79 A CB 1.274 19.851 19.000 -0.706 0.000 1.281 79 A HN 0.823 nan 8.150 nan 0.000 0.416 80 c N 0.516 119.018 118.600 -0.164 0.000 2.396 80 c HA 0.848 5.418 4.570 0.001 0.000 0.321 80 c C -0.151 173.861 174.090 -0.130 0.000 1.233 80 c CA -0.435 55.822 56.329 -0.121 0.000 1.440 80 c CB 0.513 42.975 42.510 -0.080 0.000 2.110 80 c HN 0.934 nan 8.230 nan 0.000 0.473 81 R N 4.314 124.745 120.500 -0.114 0.000 2.494 81 R HA 0.821 5.162 4.340 0.001 0.000 0.305 81 R C -1.612 174.633 176.300 -0.092 0.000 0.959 81 R CA -0.348 55.693 56.100 -0.100 0.000 0.864 81 R CB 1.518 31.764 30.300 -0.091 0.000 1.159 81 R HN 0.643 nan 8.270 nan 0.000 0.446 82 V N 4.771 124.633 119.914 -0.086 0.000 2.540 82 V HA 0.429 4.549 4.120 0.001 0.000 0.302 82 V C -0.692 175.358 176.094 -0.075 0.000 1.035 82 V CA -0.917 61.319 62.300 -0.106 0.000 0.873 82 V CB 1.940 33.681 31.823 -0.138 0.000 0.992 82 V HN 0.725 nan 8.190 nan 0.000 0.428 83 K N 4.371 124.724 120.400 -0.079 0.000 2.274 83 K HA 0.602 4.922 4.320 0.001 0.000 0.262 83 K C -1.020 175.581 176.600 0.002 0.000 0.961 83 K CA -0.649 55.617 56.287 -0.036 0.000 0.833 83 K CB 2.210 34.687 32.500 -0.039 0.000 1.102 83 K HN 0.833 nan 8.250 nan 0.000 0.436 84 H N 2.128 121.148 119.070 -0.084 0.000 3.046 84 H HA 0.095 4.651 4.556 0.000 0.000 0.363 84 H C -0.252 175.075 175.328 -0.001 0.000 1.203 84 H CA -0.343 55.663 56.048 -0.069 0.000 1.169 84 H CB 1.965 31.657 29.762 -0.115 0.000 1.851 84 H HN 0.640 nan 8.280 nan 0.000 0.546 85 D N 1.607 121.731 120.400 -0.460 0.000 2.228 85 D HA -0.156 4.484 4.640 0.001 0.000 0.203 85 D C 1.682 177.940 176.300 -0.069 0.000 0.988 85 D CA 1.838 55.694 54.000 -0.240 0.000 0.864 85 D CB 0.287 40.940 40.800 -0.245 0.000 0.928 85 D HN 0.543 nan 8.370 nan 0.000 0.469 86 S N -0.236 115.517 115.700 0.090 0.000 2.453 86 S HA -0.030 4.440 4.470 0.001 0.000 0.231 86 S C 1.139 175.822 174.600 0.137 0.000 1.005 86 S CA 0.187 58.503 58.200 0.193 0.000 0.949 86 S CB -0.016 63.398 63.200 0.357 0.000 0.774 86 S HN 0.115 nan 8.310 nan 0.000 0.510 87 M N 1.067 120.744 119.600 0.129 0.000 2.300 87 M HA 0.541 5.021 4.480 0.001 0.000 0.348 87 M C 1.328 177.657 176.300 0.047 0.000 1.151 87 M CA -0.264 55.084 55.300 0.081 0.000 1.046 87 M CB 1.688 34.334 32.600 0.076 0.000 1.647 87 M HN 0.201 nan 8.290 nan 0.000 0.451 88 A N 2.997 125.840 122.820 0.038 0.000 1.865 88 A HA -0.096 4.224 4.320 0.001 0.000 0.217 88 A C 0.431 178.028 177.584 0.022 0.000 1.191 88 A CA 1.523 53.576 52.037 0.026 0.000 0.623 88 A CB -0.241 18.774 19.000 0.025 0.000 0.826 88 A HN 0.840 nan 8.150 nan 0.000 0.444 89 E N -1.080 119.135 120.200 0.024 0.000 2.320 89 E HA 0.550 4.900 4.350 0.001 0.000 0.264 89 E C -2.894 173.717 176.600 0.018 0.000 0.923 89 E CA -2.634 53.777 56.400 0.019 0.000 0.796 89 E CB 0.134 29.845 29.700 0.019 0.000 1.262 89 E HN -0.001 nan 8.360 nan 0.000 0.428 90 P HA 0.021 nan 4.420 nan 0.000 0.264 90 P C -0.964 176.336 177.300 0.000 0.000 1.193 90 P CA -0.080 63.020 63.100 -0.001 0.000 0.763 90 P CB 0.388 32.082 31.700 -0.011 0.000 0.810 91 K N 2.161 122.556 120.400 -0.007 0.000 2.227 91 K HA 0.339 4.659 4.320 0.001 0.000 0.280 91 K C -0.571 176.016 176.600 -0.022 0.000 1.041 91 K CA -0.239 56.046 56.287 -0.002 0.000 0.905 91 K CB 0.419 32.919 32.500 0.001 0.000 1.068 91 K HN 0.334 nan 8.250 nan 0.000 0.470 92 T N 3.283 117.831 114.554 -0.010 0.000 2.758 92 T HA 0.317 4.668 4.350 0.001 0.000 0.285 92 T C -0.919 173.749 174.700 -0.052 0.000 0.981 92 T CA -0.613 61.443 62.100 -0.073 0.000 0.965 92 T CB 1.133 69.948 68.868 -0.087 0.000 0.927 92 T HN 0.237 nan 8.240 nan 0.000 0.448 93 V N 4.587 124.438 119.914 -0.105 0.000 2.409 93 V HA 0.400 4.521 4.120 0.001 0.000 0.291 93 V C -0.844 175.209 176.094 -0.069 0.000 1.020 93 V CA -1.033 61.268 62.300 0.002 0.000 0.848 93 V CB 0.836 32.688 31.823 0.048 0.000 0.990 93 V HN 0.797 nan 8.190 nan 0.000 0.430 94 Y N 2.267 122.627 120.300 0.101 0.000 2.301 94 Y HA 0.293 4.844 4.550 0.001 0.000 0.325 94 Y C 0.115 176.145 175.900 0.217 0.000 1.203 94 Y CA -0.055 58.130 58.100 0.142 0.000 1.255 94 Y CB 0.899 39.418 38.460 0.099 0.000 1.232 94 Y HN 0.743 nan 8.280 nan 0.000 0.501 95 W N 4.894 126.307 121.300 0.188 0.000 2.303 95 W HA 0.175 4.835 4.660 0.001 0.000 0.318 95 W C -0.768 175.853 176.519 0.170 0.000 1.362 95 W CA -0.766 56.667 57.345 0.146 0.000 1.234 95 W CB 0.380 29.908 29.460 0.113 0.000 1.248 95 W HN 0.389 nan 8.180 nan 0.000 0.546 96 D N 5.542 125.778 120.400 -0.274 0.000 2.425 96 D HA 0.208 4.848 4.640 0.001 0.000 0.240 96 D C 1.006 176.872 176.300 -0.724 0.000 1.080 96 D CA -0.440 53.305 54.000 -0.426 0.000 0.836 96 D CB 1.208 41.935 40.800 -0.123 0.000 1.125 96 D HN 0.610 nan 8.370 nan 0.000 0.525 97 R N 2.104 122.041 120.500 -0.938 0.000 2.249 97 R HA -0.057 4.283 4.340 0.001 0.000 0.230 97 R C 0.159 176.356 176.300 -0.173 0.000 1.121 97 R CA 0.843 56.571 56.100 -0.620 0.000 0.997 97 R CB 0.200 30.214 30.300 -0.477 0.000 0.867 97 R HN 0.344 nan 8.270 nan 0.000 0.465 98 D N -0.228 120.088 120.400 -0.140 0.000 2.368 98 D HA 0.166 4.807 4.640 0.001 0.000 0.218 98 D C 0.552 176.847 176.300 -0.008 0.000 1.112 98 D CA 0.450 54.422 54.000 -0.046 0.000 0.834 98 D CB 0.396 41.168 40.800 -0.047 0.000 0.953 98 D HN 0.194 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.607 119.600 0.012 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411