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 1aq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVACSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 S N -0.686 115.073 115.700 0.098 0.000 3.087 2 S HA 0.160 4.630 4.470 0.000 0.000 0.248 2 S C -0.645 174.048 174.600 0.155 0.000 0.514 2 S CA 0.411 58.693 58.200 0.137 0.000 0.611 2 S CB -0.829 62.454 63.200 0.138 0.000 0.778 2 S HN 2.111 nan 8.310 nan 0.000 0.673 3 N N 3.345 122.146 118.700 0.168 0.000 2.336 3 N HA 0.147 4.887 4.740 0.000 0.000 0.189 3 N C 0.059 175.753 175.510 0.306 0.000 1.113 3 N CA -0.155 53.002 53.050 0.178 0.000 0.858 3 N CB -0.082 38.477 38.487 0.120 0.000 0.970 3 N HN 0.415 nan 8.380 nan 0.000 0.471 4 F N 3.375 123.384 119.950 0.097 0.000 2.661 4 F HA 0.283 4.810 4.527 0.000 0.000 0.356 4 F C 0.317 176.176 175.800 0.099 0.000 1.244 4 F CA -1.024 56.997 58.000 0.034 0.000 1.290 4 F CB -1.186 37.730 39.000 -0.140 0.000 1.677 4 F HN 0.016 nan 8.300 nan 0.000 0.649 5 T N 0.827 115.694 114.554 0.522 0.000 2.926 5 T HA 0.504 4.854 4.350 0.000 0.000 0.289 5 T C -0.412 174.629 174.700 0.569 0.000 1.054 5 T CA -1.044 61.274 62.100 0.364 0.000 1.015 5 T CB 1.960 70.981 68.868 0.256 0.000 1.167 5 T HN 0.473 nan 8.240 nan 0.000 0.526 6 Q N 0.612 120.623 119.800 0.351 0.000 2.306 6 Q HA 0.611 4.951 4.340 0.000 0.000 0.241 6 Q C -1.044 175.158 176.000 0.337 0.000 0.948 6 Q CA -0.894 55.104 55.803 0.325 0.000 0.886 6 Q CB 0.607 29.421 28.738 0.126 0.000 1.227 6 Q HN 0.765 nan 8.270 nan 0.000 0.457 7 F N -1.467 118.509 119.950 0.044 0.000 2.662 7 F HA 0.568 5.095 4.527 0.000 0.000 0.312 7 F C -1.470 174.289 175.800 -0.068 0.000 1.113 7 F CA -1.620 56.362 58.000 -0.031 0.000 0.951 7 F CB 1.071 40.021 39.000 -0.083 0.000 1.344 7 F HN 0.388 nan 8.300 nan 0.000 0.462 8 V N 4.248 124.208 119.914 0.076 0.000 2.368 8 V HA 0.282 4.402 4.120 0.000 0.000 0.266 8 V C 0.215 176.297 176.094 -0.020 0.000 1.045 8 V CA -0.217 62.045 62.300 -0.064 0.000 0.899 8 V CB 0.762 32.564 31.823 -0.036 0.000 1.006 8 V HN 0.992 nan 8.190 nan 0.000 0.470 9 L N 7.124 128.220 121.223 -0.211 0.000 2.068 9 L HA 0.264 4.604 4.340 0.000 0.000 0.204 9 L C 0.743 177.559 176.870 -0.090 0.000 1.076 9 L CA 1.831 56.594 54.840 -0.128 0.000 0.753 9 L CB 0.321 42.210 42.059 -0.283 0.000 0.910 9 L HN 0.556 nan 8.230 nan 0.000 0.439 10 V N 1.242 121.057 119.914 -0.165 0.000 2.326 10 V HA 0.261 4.381 4.120 0.000 0.000 0.281 10 V C -0.967 175.076 176.094 -0.085 0.000 1.015 10 V CA -0.892 61.343 62.300 -0.107 0.000 0.823 10 V CB 0.917 32.657 31.823 -0.137 0.000 1.009 10 V HN 0.156 nan 8.190 nan 0.000 0.436 11 D N 4.091 124.464 120.400 -0.044 0.000 2.374 11 D HA 0.110 4.750 4.640 0.000 0.000 0.240 11 D C 0.570 176.853 176.300 -0.028 0.000 1.229 11 D CA 0.056 54.035 54.000 -0.034 0.000 0.895 11 D CB 0.516 41.306 40.800 -0.017 0.000 1.046 11 D HN 0.365 nan 8.370 nan 0.000 0.498 12 N N 2.797 121.476 118.700 -0.034 0.000 2.378 12 N HA 0.215 4.955 4.740 0.000 0.000 0.243 12 N C 0.283 175.782 175.510 -0.019 0.000 1.137 12 N CA 0.172 53.208 53.050 -0.024 0.000 0.862 12 N CB 0.359 38.829 38.487 -0.027 0.000 1.116 12 N HN 0.647 nan 8.380 nan 0.000 0.499 13 G N 0.268 109.057 108.800 -0.017 0.000 2.387 13 G HA2 -0.156 3.804 3.960 0.000 0.000 0.270 13 G HA3 -0.156 3.804 3.960 0.000 0.000 0.270 13 G C 1.170 176.061 174.900 -0.015 0.000 0.957 13 G CA 0.557 45.649 45.100 -0.013 0.000 1.352 13 G HN 0.601 nan 8.290 nan 0.000 0.457 14 G N 0.706 109.495 108.800 -0.017 0.000 2.771 14 G HA2 -0.115 3.845 3.960 0.000 0.000 0.239 14 G HA3 -0.115 3.845 3.960 0.000 0.000 0.239 14 G C 1.147 176.035 174.900 -0.021 0.000 1.087 14 G CA 1.938 47.028 45.100 -0.018 0.000 0.712 14 G HN 2.674 nan 8.290 nan 0.000 0.541 15 T N -2.858 111.684 114.554 -0.020 0.000 2.821 15 T HA 0.644 4.994 4.350 0.000 0.000 0.307 15 T C 0.996 175.682 174.700 -0.024 0.000 1.034 15 T CA 0.658 62.746 62.100 -0.020 0.000 0.953 15 T CB 1.123 69.982 68.868 -0.015 0.000 0.968 15 T HN 2.235 nan 8.240 nan 0.000 0.462 16 G N 2.843 111.625 108.800 -0.031 0.000 2.165 16 G HA2 -0.162 3.798 3.960 0.000 0.000 0.226 16 G HA3 -0.162 3.798 3.960 0.000 0.000 0.226 16 G C -0.443 174.424 174.900 -0.055 0.000 1.035 16 G CA -0.472 44.606 45.100 -0.037 0.000 0.744 16 G HN 0.797 nan 8.290 nan 0.000 0.501 17 D N -0.424 119.938 120.400 -0.064 0.000 2.372 17 D HA 0.442 5.082 4.640 0.000 0.000 0.243 17 D C 0.574 176.791 176.300 -0.137 0.000 1.121 17 D CA -0.003 53.944 54.000 -0.087 0.000 0.898 17 D CB 1.768 42.526 40.800 -0.071 0.000 1.202 17 D HN 0.114 nan 8.370 nan 0.000 0.428 18 V N 2.281 122.068 119.914 -0.211 0.000 2.333 18 V HA 0.309 4.429 4.120 0.000 0.000 0.274 18 V C 0.623 176.521 176.094 -0.328 0.000 1.028 18 V CA -0.533 61.560 62.300 -0.345 0.000 0.851 18 V CB 1.024 32.451 31.823 -0.660 0.000 1.000 18 V HN 0.687 nan 8.190 nan 0.000 0.456 19 T N 2.919 117.315 114.554 -0.263 0.000 2.925 19 T HA 0.773 5.123 4.350 0.000 0.000 0.285 19 T C -0.765 173.759 174.700 -0.294 0.000 1.021 19 T CA -0.663 61.281 62.100 -0.260 0.000 1.042 19 T CB 1.959 70.735 68.868 -0.153 0.000 1.037 19 T HN 0.301 nan 8.240 nan 0.000 0.481 20 V N 1.555 121.232 119.914 -0.395 0.000 2.656 20 V HA 0.818 4.938 4.120 0.000 0.000 0.307 20 V C -0.165 175.856 176.094 -0.123 0.000 1.051 20 V CA -0.604 61.507 62.300 -0.316 0.000 0.893 20 V CB 1.629 33.106 31.823 -0.576 0.000 0.999 20 V HN 1.397 nan 8.190 nan 0.000 0.426 21 A N 6.544 129.405 122.820 0.067 0.000 2.380 21 A HA 0.966 5.286 4.320 0.000 0.000 0.315 21 A C -2.956 174.679 177.584 0.084 0.000 1.101 21 A CA -2.081 50.033 52.037 0.128 0.000 0.771 21 A CB 1.835 20.839 19.000 0.008 0.000 1.287 21 A HN 0.619 nan 8.150 nan 0.000 0.436 22 P HA 0.029 nan 4.420 nan 0.000 0.262 22 P C 0.564 177.596 177.300 -0.446 0.000 1.182 22 P CA 0.893 63.552 63.100 -0.736 0.000 0.761 22 P CB 0.803 31.815 31.700 -1.146 0.000 0.795 23 S N 1.195 116.699 115.700 -0.327 0.000 2.728 23 S HA 0.249 4.719 4.470 0.000 0.000 0.257 23 S C 0.284 174.835 174.600 -0.080 0.000 1.060 23 S CA -0.178 57.933 58.200 -0.148 0.000 1.126 23 S CB -0.012 63.166 63.200 -0.037 0.000 1.099 23 S HN 0.433 nan 8.310 nan 0.000 0.617 24 N N -0.551 118.122 118.700 -0.045 0.000 3.340 24 N HA 0.339 5.079 4.740 0.000 0.000 0.234 24 N C -2.082 173.554 175.510 0.209 0.000 1.196 24 N CA -0.480 52.613 53.050 0.072 0.000 0.958 24 N CB 1.016 39.547 38.487 0.074 0.000 1.608 24 N HN 0.036 nan 8.380 nan 0.000 0.515 25 F N 1.160 121.167 119.950 0.096 0.000 2.859 25 F HA 0.558 5.085 4.527 0.000 0.000 0.324 25 F C 0.152 175.977 175.800 0.041 0.000 1.158 25 F CA -0.382 57.679 58.000 0.102 0.000 1.147 25 F CB -0.100 39.005 39.000 0.175 0.000 1.137 25 F HN 0.574 nan 8.300 nan 0.000 0.516 26 A N 1.095 124.062 122.820 0.245 0.000 2.511 26 A HA 0.296 4.616 4.320 0.000 0.000 0.242 26 A C 0.960 178.613 177.584 0.116 0.000 1.069 26 A CA 0.558 52.669 52.037 0.123 0.000 0.763 26 A CB -0.143 18.908 19.000 0.085 0.000 1.001 26 A HN 0.513 nan 8.150 nan 0.000 0.498 27 N N 0.697 119.428 118.700 0.052 0.000 2.782 27 N HA -0.208 4.532 4.740 0.000 0.000 0.251 27 N C 0.838 176.384 175.510 0.060 0.000 1.101 27 N CA 1.925 54.999 53.050 0.040 0.000 0.764 27 N CB -1.523 36.994 38.487 0.050 0.000 1.122 27 N HN 2.149 nan 8.380 nan 0.000 0.561 28 G N -1.387 107.454 108.800 0.067 0.000 2.179 28 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 28 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 28 G C -0.071 175.003 174.900 0.290 0.000 1.010 28 G CA 0.472 45.652 45.100 0.134 0.000 0.736 28 G HN 0.511 nan 8.290 nan 0.000 0.513 29 V N 0.762 120.852 119.914 0.294 0.000 2.326 29 V HA 0.730 4.850 4.120 0.000 0.000 0.281 29 V C 0.738 176.870 176.094 0.064 0.000 1.015 29 V CA -0.549 61.851 62.300 0.165 0.000 0.823 29 V CB 1.253 33.150 31.823 0.124 0.000 1.009 29 V HN 1.042 nan 8.190 nan 0.000 0.436 30 A N 4.450 127.113 122.820 -0.260 0.000 2.454 30 A HA 0.524 4.844 4.320 0.000 0.000 0.260 30 A C 0.128 177.562 177.584 -0.250 0.000 1.106 30 A CA 0.023 51.581 52.037 -0.798 0.000 0.780 30 A CB 0.248 18.380 19.000 -1.447 0.000 1.044 30 A HN 0.870 nan 8.150 nan 0.000 0.498 31 E N 2.701 122.836 120.200 -0.110 0.000 2.256 31 E HA 0.536 4.886 4.350 0.000 0.000 0.267 31 E C -1.605 175.084 176.600 0.149 0.000 0.892 31 E CA -0.632 55.858 56.400 0.150 0.000 0.775 31 E CB 1.291 31.071 29.700 0.134 0.000 1.207 31 E HN 0.755 nan 8.360 nan 0.000 0.420 32 W N 5.194 126.587 121.300 0.155 0.000 2.998 32 W HA 0.409 5.069 4.660 0.000 0.000 0.335 32 W C -0.480 176.059 176.519 0.035 0.000 1.110 32 W CA -0.787 56.616 57.345 0.098 0.000 1.230 32 W CB 1.922 31.446 29.460 0.107 0.000 1.405 32 W HN 0.430 nan 8.180 nan 0.000 0.493 33 I N 0.451 121.145 120.570 0.206 0.000 3.074 33 I HA 0.600 4.770 4.170 0.000 0.000 0.310 33 I C -0.103 176.054 176.117 0.067 0.000 1.153 33 I CA -0.861 60.516 61.300 0.129 0.000 0.993 33 I CB 1.310 39.369 38.000 0.100 0.000 1.237 33 I HN 0.300 nan 8.210 nan 0.000 0.443 34 S N 2.562 118.299 115.700 0.063 0.000 2.669 34 S HA 0.392 4.862 4.470 0.000 0.000 0.270 34 S C 0.259 174.870 174.600 0.019 0.000 1.225 34 S CA -0.557 57.651 58.200 0.012 0.000 0.991 34 S CB 0.738 63.951 63.200 0.023 0.000 0.987 34 S HN 0.627 nan 8.310 nan 0.000 0.552 35 S N 2.415 118.111 115.700 -0.006 0.000 4.051 35 S HA 0.256 4.726 4.470 0.000 0.000 0.215 35 S C -0.438 174.165 174.600 0.006 0.000 1.289 35 S CA -0.397 57.801 58.200 -0.004 0.000 0.907 35 S CB -1.498 61.692 63.200 -0.017 0.000 1.603 35 S HN 0.656 nan 8.310 nan 0.000 0.453 36 N N 0.128 118.838 118.700 0.017 0.000 3.157 36 N HA 0.422 5.162 4.740 0.000 0.000 0.291 36 N C -0.782 174.733 175.510 0.009 0.000 1.515 36 N CA -0.867 52.191 53.050 0.014 0.000 0.807 36 N CB 0.859 39.361 38.487 0.026 0.000 1.672 36 N HN 0.285 nan 8.380 nan 0.000 0.592 37 S N -0.455 115.247 115.700 0.002 0.000 2.572 37 S HA 0.191 4.661 4.470 0.000 0.000 0.279 37 S C 1.035 175.638 174.600 0.005 0.000 1.341 37 S CA -0.357 57.843 58.200 0.001 0.000 1.043 37 S CB 1.269 64.466 63.200 -0.005 0.000 0.887 37 S HN 0.575 nan 8.310 nan 0.000 0.516 38 R N 1.557 122.063 120.500 0.009 0.000 2.249 38 R HA -0.106 4.234 4.340 0.000 0.000 0.230 38 R C 2.339 178.644 176.300 0.008 0.000 1.121 38 R CA 1.646 57.755 56.100 0.015 0.000 0.997 38 R CB -0.738 29.573 30.300 0.018 0.000 0.867 38 R HN 0.899 nan 8.270 nan 0.000 0.465 39 S N -1.123 114.576 115.700 -0.002 0.000 2.436 39 S HA -0.079 4.391 4.470 0.000 0.000 0.228 39 S C 1.411 175.990 174.600 -0.036 0.000 1.014 39 S CA 0.553 58.746 58.200 -0.012 0.000 0.950 39 S CB 0.105 63.298 63.200 -0.012 0.000 0.784 39 S HN 0.422 nan 8.310 nan 0.000 0.504 40 Q N 0.590 120.368 119.800 -0.038 0.000 2.194 40 Q HA 0.498 4.839 4.340 0.000 0.000 0.214 40 Q C 0.193 176.158 176.000 -0.057 0.000 0.838 40 Q CA -0.102 55.661 55.803 -0.067 0.000 0.972 40 Q CB 0.926 29.632 28.738 -0.054 0.000 1.131 40 Q HN 0.651 nan 8.270 nan 0.000 0.498 41 A N 0.377 123.185 122.820 -0.019 0.000 2.340 41 A HA 0.371 4.691 4.320 0.000 0.000 0.268 41 A C -0.876 176.717 177.584 0.014 0.000 1.100 41 A CA -0.274 51.786 52.037 0.039 0.000 0.803 41 A CB 0.215 19.249 19.000 0.057 0.000 1.043 41 A HN 0.166 nan 8.150 nan 0.000 0.488 42 Y N 0.566 120.842 120.300 -0.040 0.000 2.314 42 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 42 Y C 0.728 176.626 175.900 -0.004 0.000 1.266 42 Y CA 0.802 58.878 58.100 -0.040 0.000 1.391 42 Y CB 0.955 39.379 38.460 -0.060 0.000 1.306 42 Y HN 0.695 nan 8.280 nan 0.000 0.558 43 K N 0.943 121.442 120.400 0.166 0.000 2.525 43 K HA 0.719 5.039 4.320 0.000 0.000 0.254 43 K C -2.330 174.376 176.600 0.177 0.000 0.934 43 K CA -0.593 55.791 56.287 0.162 0.000 0.802 43 K CB 1.650 34.226 32.500 0.127 0.000 1.295 43 K HN 0.445 nan 8.250 nan 0.000 0.433 44 V N 1.939 121.996 119.914 0.239 0.000 2.709 44 V HA 0.823 4.943 4.120 0.000 0.000 0.308 44 V C -0.960 175.364 176.094 0.384 0.000 1.062 44 V CA -0.793 61.653 62.300 0.244 0.000 0.901 44 V CB 1.537 33.450 31.823 0.150 0.000 1.003 44 V HN 0.914 nan 8.190 nan 0.000 0.425 45 A N 2.920 125.919 122.820 0.298 0.000 2.414 45 A HA 0.875 5.195 4.320 0.000 0.000 0.306 45 A C -0.964 176.774 177.584 0.257 0.000 1.054 45 A CA -0.508 51.709 52.037 0.300 0.000 0.724 45 A CB 1.828 20.949 19.000 0.202 0.000 1.267 45 A HN 1.187 nan 8.150 nan 0.000 0.418 46 C N 2.035 121.493 119.300 0.263 0.000 2.783 46 C HA 0.940 5.400 4.460 0.000 0.000 0.312 46 C C -0.436 174.630 174.990 0.127 0.000 1.182 46 C CA 0.413 59.553 59.018 0.204 0.000 1.432 46 C CB 0.897 28.797 27.740 0.266 0.000 1.933 46 C HN 1.860 nan 8.230 nan 0.000 0.473 47 S N 3.668 119.439 115.700 0.117 0.000 2.550 47 S HA 0.847 5.317 4.470 0.000 0.000 0.270 47 S C -1.583 173.018 174.600 0.002 0.000 1.145 47 S CA -0.582 57.658 58.200 0.068 0.000 0.852 47 S CB 1.256 64.496 63.200 0.067 0.000 1.119 47 S HN 1.235 nan 8.310 nan 0.000 0.465 48 V N 1.824 121.677 119.914 -0.101 0.000 2.656 48 V HA 0.861 4.981 4.120 0.000 0.000 0.307 48 V C -0.187 175.788 176.094 -0.199 0.000 1.051 48 V CA -0.803 61.303 62.300 -0.323 0.000 0.893 48 V CB 1.577 33.067 31.823 -0.555 0.000 0.999 48 V HN 1.193 nan 8.190 nan 0.000 0.426 49 R N 2.705 123.091 120.500 -0.190 0.000 2.740 49 R HA 0.596 4.936 4.340 0.000 0.000 0.273 49 R C -1.081 175.151 176.300 -0.113 0.000 0.998 49 R CA -0.874 55.157 56.100 -0.116 0.000 0.900 49 R CB 2.094 32.355 30.300 -0.065 0.000 1.223 49 R HN 0.616 nan 8.270 nan 0.000 0.466 50 Q N 2.030 121.778 119.800 -0.086 0.000 2.664 50 Q HA 0.086 4.426 4.340 0.000 0.000 0.223 50 Q C 0.622 176.592 176.000 -0.050 0.000 1.298 50 Q CA 0.116 55.875 55.803 -0.073 0.000 0.965 50 Q CB 0.734 29.432 28.738 -0.067 0.000 1.510 50 Q HN 0.822 nan 8.270 nan 0.000 0.567 51 S N 1.236 116.910 115.700 -0.043 0.000 2.359 51 S HA -0.167 4.303 4.470 0.000 0.000 0.222 51 S C 1.190 175.781 174.600 -0.016 0.000 1.038 51 S CA 1.147 59.333 58.200 -0.023 0.000 1.051 51 S CB -0.365 62.827 63.200 -0.012 0.000 0.944 51 S HN 0.558 nan 8.310 nan 0.000 0.433 52 S N 0.122 115.814 115.700 -0.013 0.000 2.623 52 S HA 0.763 5.233 4.470 0.000 0.000 0.287 52 S C 1.251 175.842 174.600 -0.015 0.000 1.123 52 S CA -0.148 58.049 58.200 -0.005 0.000 1.016 52 S CB 0.894 64.099 63.200 0.009 0.000 1.233 52 S HN 0.690 nan 8.310 nan 0.000 0.512 53 A N -0.258 122.558 122.820 -0.006 0.000 1.975 53 A HA 0.209 4.529 4.320 0.000 0.000 0.215 53 A C 1.832 179.396 177.584 -0.032 0.000 1.170 53 A CA 0.646 52.675 52.037 -0.013 0.000 0.656 53 A CB -0.523 18.480 19.000 0.005 0.000 0.821 53 A HN 0.810 nan 8.150 nan 0.000 0.449 54 Q N -0.461 119.332 119.800 -0.012 0.000 2.179 54 Q HA 0.225 4.565 4.340 0.000 0.000 0.213 54 Q C -0.935 175.033 176.000 -0.054 0.000 0.833 54 Q CA -0.197 55.581 55.803 -0.040 0.000 0.990 54 Q CB 0.359 29.161 28.738 0.106 0.000 1.132 54 Q HN 0.695 nan 8.270 nan 0.000 0.493 55 N N 0.069 118.745 118.700 -0.040 0.000 2.571 55 N HA 0.542 5.282 4.740 0.000 0.000 0.273 55 N C -1.231 174.253 175.510 -0.043 0.000 1.340 55 N CA -0.787 52.248 53.050 -0.025 0.000 0.789 55 N CB 1.790 40.281 38.487 0.007 0.000 1.514 55 N HN -0.132 nan 8.380 nan 0.000 0.499 56 R N 0.490 120.971 120.500 -0.031 0.000 2.725 56 R HA 0.470 4.810 4.340 0.000 0.000 0.277 56 R C -1.339 174.941 176.300 -0.033 0.000 0.987 56 R CA -0.840 55.219 56.100 -0.068 0.000 0.901 56 R CB 2.305 32.550 30.300 -0.090 0.000 1.207 56 R HN 0.401 nan 8.270 nan 0.000 0.463 57 K N 2.411 122.761 120.400 -0.083 0.000 2.471 57 K HA 0.332 4.652 4.320 0.000 0.000 0.252 57 K C -1.635 174.932 176.600 -0.056 0.000 0.938 57 K CA -0.585 55.698 56.287 -0.006 0.000 0.796 57 K CB 1.188 33.692 32.500 0.006 0.000 1.161 57 K HN 0.447 nan 8.250 nan 0.000 0.425 58 Y N 1.337 121.643 120.300 0.009 0.000 2.330 58 Y HA 0.281 4.831 4.550 0.000 0.000 0.336 58 Y C 0.091 176.003 175.900 0.019 0.000 1.036 58 Y CA -0.294 57.814 58.100 0.013 0.000 1.125 58 Y CB 2.291 40.754 38.460 0.006 0.000 1.194 58 Y HN 0.392 nan 8.280 nan 0.000 0.469 59 T N 5.668 120.318 114.554 0.160 0.000 2.791 59 T HA 0.589 4.939 4.350 0.000 0.000 0.288 59 T C -0.527 174.248 174.700 0.125 0.000 0.999 59 T CA -0.454 61.715 62.100 0.116 0.000 0.952 59 T CB 0.118 69.033 68.868 0.079 0.000 0.938 59 T HN 0.341 nan 8.240 nan 0.000 0.444 60 I N 3.443 124.079 120.570 0.109 0.000 2.433 60 I HA 0.472 4.642 4.170 0.000 0.000 0.292 60 I C -0.091 176.084 176.117 0.095 0.000 1.001 60 I CA -0.730 60.629 61.300 0.099 0.000 1.119 60 I CB 1.712 39.749 38.000 0.062 0.000 1.289 60 I HN 0.283 nan 8.210 nan 0.000 0.438 61 K N 5.571 126.040 120.400 0.115 0.000 2.471 61 K HA 0.740 5.060 4.320 0.000 0.000 0.252 61 K C -1.503 175.178 176.600 0.135 0.000 0.938 61 K CA -0.756 55.607 56.287 0.127 0.000 0.796 61 K CB 2.967 35.550 32.500 0.138 0.000 1.161 61 K HN 0.236 nan 8.250 nan 0.000 0.425 62 V N 2.265 122.255 119.914 0.126 0.000 2.604 62 V HA 0.347 4.467 4.120 0.000 0.000 0.305 62 V C -0.671 175.477 176.094 0.089 0.000 1.043 62 V CA -0.849 61.518 62.300 0.113 0.000 0.888 62 V CB 1.971 33.850 31.823 0.095 0.000 0.995 62 V HN 0.739 nan 8.190 nan 0.000 0.429 63 E N 2.689 122.915 120.200 0.043 0.000 2.218 63 E HA 0.564 4.914 4.350 0.000 0.000 0.263 63 E C -1.544 174.946 176.600 -0.182 0.000 0.879 63 E CA -0.576 55.758 56.400 -0.109 0.000 0.762 63 E CB 2.643 32.286 29.700 -0.095 0.000 1.166 63 E HN 0.415 nan 8.360 nan 0.000 0.415 64 V N 5.462 125.220 119.914 -0.260 0.000 2.357 64 V HA 0.350 4.470 4.120 0.000 0.000 0.284 64 V C -2.051 173.765 176.094 -0.464 0.000 1.018 64 V CA -1.644 60.416 62.300 -0.401 0.000 0.841 64 V CB 1.226 32.973 31.823 -0.126 0.000 0.991 64 V HN 0.561 nan 8.190 nan 0.000 0.437 65 P HA 0.414 nan 4.420 nan 0.000 0.285 65 P C -1.300 175.639 177.300 -0.602 0.000 1.269 65 P CA -0.964 61.821 63.100 -0.525 0.000 0.844 65 P CB 1.926 33.357 31.700 -0.448 0.000 1.094 66 K N 2.245 122.182 120.400 -0.771 0.000 2.404 66 K HA 0.295 4.615 4.320 0.000 0.000 0.257 66 K C -0.480 175.776 176.600 -0.574 0.000 1.026 66 K CA -0.855 54.869 56.287 -0.939 0.000 0.951 66 K CB -0.499 30.787 32.500 -2.023 0.000 1.203 66 K HN 0.320 nan 8.250 nan 0.000 0.446 67 V N 1.749 121.447 119.914 -0.361 0.000 2.715 67 V HA 0.816 4.936 4.120 0.000 0.000 0.299 67 V C 0.070 176.055 176.094 -0.183 0.000 1.054 67 V CA -0.120 62.043 62.300 -0.229 0.000 1.077 67 V CB 0.591 32.326 31.823 -0.147 0.000 0.972 67 V HN 0.792 nan 8.190 nan 0.000 0.484 68 A N 3.288 126.027 122.820 -0.135 0.000 2.602 68 A HA 0.844 5.164 4.320 0.000 0.000 0.290 68 A C -0.295 177.253 177.584 -0.061 0.000 1.114 68 A CA -0.625 51.357 52.037 -0.092 0.000 0.683 68 A CB 1.757 20.703 19.000 -0.090 0.000 1.281 68 A HN 0.920 nan 8.150 nan 0.000 0.416 69 T N 1.447 115.976 114.554 -0.042 0.000 2.786 69 T HA 0.568 4.918 4.350 0.000 0.000 0.283 69 T C -0.515 174.173 174.700 -0.020 0.000 0.992 69 T CA -0.149 61.934 62.100 -0.028 0.000 0.954 69 T CB 1.070 69.924 68.868 -0.023 0.000 0.934 69 T HN 0.678 nan 8.240 nan 0.000 0.440 70 Q N 2.235 122.026 119.800 -0.016 0.000 2.337 70 Q HA 0.478 4.818 4.340 0.000 0.000 0.266 70 Q C -1.011 174.986 176.000 -0.005 0.000 1.023 70 Q CA -0.636 55.162 55.803 -0.008 0.000 0.829 70 Q CB 1.298 30.032 28.738 -0.006 0.000 1.306 70 Q HN 0.470 nan 8.270 nan 0.000 0.449 71 T N 3.634 118.187 114.554 -0.002 0.000 2.875 71 T HA 0.330 4.680 4.350 0.000 0.000 0.307 71 T C -0.725 173.976 174.700 0.002 0.000 1.013 71 T CA -0.312 61.787 62.100 -0.000 0.000 0.970 71 T CB 0.171 69.039 68.868 0.000 0.000 0.986 71 T HN 0.372 nan 8.240 nan 0.000 0.536 72 V N 2.504 122.419 119.914 0.002 0.000 2.398 72 V HA 0.632 4.752 4.120 0.000 0.000 0.286 72 V C 1.205 177.300 176.094 0.003 0.000 1.026 72 V CA -0.653 61.649 62.300 0.003 0.000 0.868 72 V CB 1.083 32.908 31.823 0.004 0.000 0.982 72 V HN 1.034 nan 8.190 nan 0.000 0.443 73 G N 3.563 112.365 108.800 0.003 0.000 2.283 73 G HA2 0.020 3.980 3.960 0.000 0.000 0.280 73 G HA3 0.020 3.980 3.960 0.000 0.000 0.280 73 G C 1.144 176.046 174.900 0.002 0.000 1.029 73 G CA 0.617 45.719 45.100 0.003 0.000 0.840 73 G HN 2.356 nan 8.290 nan 0.000 0.505 74 G N -3.330 105.471 108.800 0.002 0.000 2.155 74 G HA2 -0.003 3.957 3.960 0.000 0.000 0.257 74 G HA3 -0.003 3.957 3.960 0.000 0.000 0.257 74 G C 0.329 175.229 174.900 0.000 0.000 0.983 74 G CA 0.741 45.842 45.100 0.001 0.000 0.676 74 G HN 1.711 nan 8.290 nan 0.000 0.528 75 V N 0.003 119.917 119.914 0.000 0.000 2.680 75 V HA 0.542 4.662 4.120 0.000 0.000 0.309 75 V C 0.089 176.182 176.094 -0.002 0.000 1.052 75 V CA -1.051 61.249 62.300 -0.001 0.000 0.908 75 V CB 1.991 33.813 31.823 -0.000 0.000 1.001 75 V HN 0.337 nan 8.190 nan 0.000 0.431 76 E N 3.907 124.105 120.200 -0.003 0.000 2.174 76 E HA 0.607 4.957 4.350 0.000 0.000 0.282 76 E C -1.281 175.315 176.600 -0.006 0.000 0.992 76 E CA -0.343 56.054 56.400 -0.005 0.000 0.803 76 E CB 1.619 31.315 29.700 -0.006 0.000 1.090 76 E HN 0.436 nan 8.360 nan 0.000 0.396 77 L N 4.627 125.845 121.223 -0.008 0.000 2.362 77 L HA 0.470 4.810 4.340 0.000 0.000 0.271 77 L C -2.258 174.603 176.870 -0.015 0.000 1.002 77 L CA -2.528 52.306 54.840 -0.009 0.000 0.818 77 L CB 1.965 44.020 42.059 -0.006 0.000 1.298 77 L HN 0.342 nan 8.230 nan 0.000 0.420 78 P HA 0.172 nan 4.420 nan 0.000 0.276 78 P C -0.828 176.455 177.300 -0.029 0.000 1.243 78 P CA 0.040 63.125 63.100 -0.024 0.000 0.768 78 P CB 2.118 33.806 31.700 -0.020 0.000 0.856 79 V N 2.644 122.532 119.914 -0.042 0.000 3.182 79 V HA 0.746 4.866 4.120 0.000 0.000 0.308 79 V C -1.090 174.956 176.094 -0.081 0.000 1.240 79 V CA -1.043 61.229 62.300 -0.046 0.000 1.063 79 V CB 2.514 34.318 31.823 -0.032 0.000 1.076 79 V HN 0.632 nan 8.190 nan 0.000 0.446 80 A N 0.975 123.743 122.820 -0.087 0.000 2.291 80 A HA 0.773 5.093 4.320 0.000 0.000 0.311 80 A C 0.776 178.278 177.584 -0.136 0.000 1.224 80 A CA 0.250 52.196 52.037 -0.151 0.000 0.821 80 A CB 1.281 20.192 19.000 -0.148 0.000 1.172 80 A HN 1.576 nan 8.150 nan 0.000 0.494 81 A N 3.199 125.888 122.820 -0.219 0.000 1.908 81 A HA 0.167 4.488 4.320 0.000 0.000 0.218 81 A C 0.877 178.470 177.584 0.015 0.000 1.181 81 A CA 1.758 53.712 52.037 -0.139 0.000 0.627 81 A CB -0.387 18.474 19.000 -0.231 0.000 0.818 81 A HN 1.455 nan 8.150 nan 0.000 0.445 82 W N -4.007 117.267 121.300 -0.043 0.000 2.937 82 W HA 0.728 5.388 4.660 0.000 0.000 0.360 82 W C -1.087 175.369 176.519 -0.105 0.000 1.215 82 W CA -1.143 56.176 57.345 -0.042 0.000 1.183 82 W CB 0.496 29.942 29.460 -0.024 0.000 1.458 82 W HN -0.092 nan 8.180 nan 0.000 0.574 83 R N 1.016 121.700 120.500 0.305 0.000 2.673 83 R HA 0.494 4.834 4.340 0.000 0.000 0.281 83 R C -0.913 175.323 176.300 -0.107 0.000 0.991 83 R CA -0.646 55.423 56.100 -0.051 0.000 0.896 83 R CB 2.643 32.719 30.300 -0.374 0.000 1.201 83 R HN 0.436 nan 8.270 nan 0.000 0.457 84 S N 2.033 117.635 115.700 -0.164 0.000 2.451 84 S HA 0.525 4.995 4.470 0.000 0.000 0.301 84 S C -1.373 173.024 174.600 -0.339 0.000 1.116 84 S CA -0.450 57.687 58.200 -0.106 0.000 1.093 84 S CB 0.470 63.722 63.200 0.086 0.000 1.017 84 S HN 0.415 nan 8.310 nan 0.000 0.482 85 Y N 3.554 123.894 120.300 0.067 0.000 2.341 85 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 85 Y C -0.237 175.691 175.900 0.047 0.000 0.965 85 Y CA -1.020 57.112 58.100 0.054 0.000 1.108 85 Y CB 1.471 39.959 38.460 0.046 0.000 1.180 85 Y HN 0.567 nan 8.280 nan 0.000 0.458 86 L N 4.676 126.005 121.223 0.177 0.000 2.313 86 L HA 0.587 4.927 4.340 0.000 0.000 0.283 86 L C -1.222 175.721 176.870 0.122 0.000 1.013 86 L CA -0.483 54.431 54.840 0.122 0.000 0.816 86 L CB 0.990 43.100 42.059 0.085 0.000 1.236 86 L HN 0.615 nan 8.230 nan 0.000 0.419 87 N N 6.822 125.580 118.700 0.096 0.000 2.504 87 N HA 0.517 5.257 4.740 0.000 0.000 0.280 87 N C -1.308 174.239 175.510 0.062 0.000 1.052 87 N CA -0.321 52.779 53.050 0.082 0.000 0.887 87 N CB 1.951 40.480 38.487 0.070 0.000 1.323 87 N HN 0.771 nan 8.380 nan 0.000 0.509 88 M N 0.004 119.640 119.600 0.060 0.000 2.530 88 M HA 0.622 5.102 4.480 0.000 0.000 0.307 88 M C -1.198 175.137 176.300 0.058 0.000 1.161 88 M CA -0.569 54.761 55.300 0.049 0.000 0.903 88 M CB 2.727 35.347 32.600 0.035 0.000 1.711 88 M HN 0.055 nan 8.290 nan 0.000 0.451 89 E N 2.761 122.993 120.200 0.054 0.000 2.246 89 E HA 0.582 4.932 4.350 0.000 0.000 0.266 89 E C -1.887 174.754 176.600 0.068 0.000 0.880 89 E CA -0.936 55.505 56.400 0.069 0.000 0.762 89 E CB 3.201 32.935 29.700 0.056 0.000 1.180 89 E HN 0.669 nan 8.360 nan 0.000 0.416 90 L N 2.091 123.375 121.223 0.102 0.000 2.325 90 L HA 0.422 4.762 4.340 0.000 0.000 0.281 90 L C -0.980 175.969 176.870 0.132 0.000 1.004 90 L CA -0.025 54.869 54.840 0.091 0.000 0.823 90 L CB 1.884 43.973 42.059 0.050 0.000 1.236 90 L HN 0.378 nan 8.230 nan 0.000 0.415 91 T N 6.839 121.447 114.554 0.089 0.000 2.756 91 T HA 0.611 4.961 4.350 0.000 0.000 0.290 91 T C -0.133 174.616 174.700 0.082 0.000 0.985 91 T CA -0.023 62.127 62.100 0.084 0.000 0.955 91 T CB 0.357 69.258 68.868 0.056 0.000 0.930 91 T HN 0.427 nan 8.240 nan 0.000 0.451 92 I N 6.191 126.819 120.570 0.097 0.000 2.406 92 I HA 0.364 4.534 4.170 0.000 0.000 0.290 92 I C -2.092 174.058 176.117 0.056 0.000 0.999 92 I CA -2.820 58.530 61.300 0.084 0.000 1.124 92 I CB 2.389 40.459 38.000 0.116 0.000 1.289 92 I HN 0.325 nan 8.210 nan 0.000 0.441 93 P HA 0.090 nan 4.420 nan 0.000 0.269 93 P C 0.932 178.191 177.300 -0.067 0.000 1.215 93 P CA -0.111 63.022 63.100 0.055 0.000 0.780 93 P CB 0.964 32.781 31.700 0.193 0.000 0.898 94 I N -2.685 117.705 120.570 -0.300 0.000 2.756 94 I HA -0.132 4.038 4.170 0.000 0.000 0.262 94 I C 1.084 176.916 176.117 -0.474 0.000 1.225 94 I CA 1.267 62.309 61.300 -0.429 0.000 1.472 94 I CB -0.924 36.745 38.000 -0.551 0.000 1.094 94 I HN -0.026 nan 8.210 nan 0.000 0.454 95 F N 2.462 122.422 119.950 0.016 0.000 2.811 95 F HA 0.380 4.907 4.527 0.000 0.000 0.301 95 F C 1.695 177.504 175.800 0.015 0.000 1.151 95 F CA -0.152 57.856 58.000 0.014 0.000 1.412 95 F CB -0.677 38.330 39.000 0.011 0.000 1.113 95 F HN 0.020 nan 8.300 nan 0.000 0.579 96 A N 0.549 123.429 122.820 0.100 0.000 2.404 96 A HA 0.398 4.718 4.320 0.000 0.000 0.273 96 A C 0.690 178.304 177.584 0.049 0.000 1.144 96 A CA -0.161 51.922 52.037 0.077 0.000 0.806 96 A CB -0.175 18.861 19.000 0.061 0.000 1.080 96 A HN 0.139 nan 8.150 nan 0.000 0.509 97 T N 1.802 116.386 114.554 0.050 0.000 2.766 97 T HA 0.047 4.397 4.350 0.000 0.000 0.295 97 T C 1.548 176.263 174.700 0.026 0.000 1.024 97 T CA -0.186 61.936 62.100 0.036 0.000 1.018 97 T CB 0.273 69.163 68.868 0.037 0.000 1.002 97 T HN 0.715 nan 8.240 nan 0.000 0.532 98 N N 0.943 119.655 118.700 0.020 0.000 2.188 98 N HA -0.096 4.644 4.740 0.000 0.000 0.184 98 N C 2.220 177.735 175.510 0.008 0.000 1.018 98 N CA 1.359 54.417 53.050 0.013 0.000 0.858 98 N CB -0.474 38.020 38.487 0.011 0.000 0.989 98 N HN 0.637 nan 8.380 nan 0.000 0.426 99 S N 0.037 115.742 115.700 0.009 0.000 2.423 99 S HA -0.043 4.427 4.470 0.000 0.000 0.231 99 S C 1.329 175.932 174.600 0.005 0.000 1.014 99 S CA 0.798 59.002 58.200 0.005 0.000 0.965 99 S CB -0.042 63.162 63.200 0.007 0.000 0.785 99 S HN 0.107 nan 8.310 nan 0.000 0.495 100 D N 1.186 121.593 120.400 0.013 0.000 2.149 100 D HA 0.036 4.676 4.640 0.000 0.000 0.201 100 D C 1.914 178.218 176.300 0.006 0.000 0.972 100 D CA 0.874 54.883 54.000 0.016 0.000 0.835 100 D CB -0.527 40.291 40.800 0.031 0.000 0.966 100 D HN 0.448 nan 8.370 nan 0.000 0.476 101 C N 0.928 120.230 119.300 0.004 0.000 2.435 101 C HA -0.031 4.429 4.460 0.000 0.000 0.279 101 C C 2.468 177.439 174.990 -0.031 0.000 1.321 101 C CA 0.270 59.281 59.018 -0.013 0.000 1.752 101 C CB -0.669 27.067 27.740 -0.007 0.000 1.959 101 C HN 0.395 nan 8.230 nan 0.000 0.500 102 E N 0.343 120.529 120.200 -0.023 0.000 2.204 102 E HA -0.166 4.184 4.350 0.000 0.000 0.194 102 E C 1.880 178.462 176.600 -0.029 0.000 0.989 102 E CA 0.668 57.050 56.400 -0.030 0.000 0.824 102 E CB -0.134 29.554 29.700 -0.021 0.000 0.756 102 E HN 0.437 nan 8.360 nan 0.000 0.477 103 L N 0.689 121.900 121.223 -0.020 0.000 2.109 103 L HA -0.095 4.245 4.340 0.000 0.000 0.207 103 L C 1.934 178.789 176.870 -0.023 0.000 1.086 103 L CA 1.309 56.139 54.840 -0.017 0.000 0.760 103 L CB -0.072 41.983 42.059 -0.008 0.000 0.910 103 L HN 0.130 nan 8.230 nan 0.000 0.437 104 I N -2.161 118.391 120.570 -0.029 0.000 2.252 104 I HA -0.237 3.933 4.170 0.000 0.000 0.245 104 I C 2.262 178.347 176.117 -0.054 0.000 1.102 104 I CA 0.777 62.054 61.300 -0.037 0.000 1.385 104 I CB -0.370 37.604 38.000 -0.043 0.000 1.064 104 I HN -0.009 nan 8.210 nan 0.000 0.414 105 V N 1.183 121.057 119.914 -0.067 0.000 2.343 105 V HA -0.269 3.851 4.120 0.000 0.000 0.247 105 V C 2.447 178.505 176.094 -0.059 0.000 1.051 105 V CA 1.772 64.025 62.300 -0.078 0.000 1.036 105 V CB -0.723 31.047 31.823 -0.089 0.000 0.654 105 V HN 0.386 nan 8.190 nan 0.000 0.451 106 K N 0.313 120.686 120.400 -0.045 0.000 2.097 106 K HA -0.119 4.201 4.320 0.000 0.000 0.206 106 K C 2.294 178.875 176.600 -0.032 0.000 1.049 106 K CA 1.458 57.723 56.287 -0.036 0.000 0.933 106 K CB -0.403 32.080 32.500 -0.028 0.000 0.717 106 K HN 0.487 nan 8.250 nan 0.000 0.442 107 A N 1.433 124.235 122.820 -0.030 0.000 1.898 107 A HA -0.126 4.194 4.320 0.000 0.000 0.216 107 A C 2.130 179.697 177.584 -0.028 0.000 1.181 107 A CA 1.365 53.388 52.037 -0.025 0.000 0.620 107 A CB -0.402 18.586 19.000 -0.021 0.000 0.819 107 A HN 0.181 nan 8.150 nan 0.000 0.442 108 M N -0.988 118.590 119.600 -0.037 0.000 2.319 108 M HA -0.151 4.329 4.480 0.000 0.000 0.265 108 M C 2.278 178.556 176.300 -0.038 0.000 1.068 108 M CA 1.184 56.461 55.300 -0.039 0.000 1.118 108 M CB -0.230 32.338 32.600 -0.053 0.000 1.395 108 M HN 0.488 nan 8.290 nan 0.000 0.435 109 Q N -0.262 119.514 119.800 -0.040 0.000 2.096 109 Q HA -0.034 4.306 4.340 0.000 0.000 0.197 109 Q C 2.295 178.278 176.000 -0.027 0.000 0.964 109 Q CA 1.347 57.128 55.803 -0.037 0.000 0.838 109 Q CB -0.275 28.439 28.738 -0.040 0.000 0.906 109 Q HN 0.647 nan 8.270 nan 0.000 0.444 110 G N 1.072 109.857 108.800 -0.025 0.000 2.408 110 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 110 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 110 G C 1.401 176.290 174.900 -0.018 0.000 1.150 110 G CA 0.479 45.567 45.100 -0.020 0.000 0.776 110 G HN 0.224 nan 8.290 nan 0.000 0.542 111 L N 0.210 121.422 121.223 -0.018 0.000 2.013 111 L HA -0.003 4.337 4.340 0.000 0.000 0.212 111 L C 2.360 179.222 176.870 -0.013 0.000 1.073 111 L CA 1.635 56.466 54.840 -0.015 0.000 0.753 111 L CB -0.189 41.861 42.059 -0.015 0.000 0.890 111 L HN 0.203 nan 8.230 nan 0.000 0.432 112 L N -0.936 120.279 121.223 -0.014 0.000 2.592 112 L HA 0.076 4.416 4.340 0.000 0.000 0.227 112 L C 1.029 177.893 176.870 -0.010 0.000 1.127 112 L CA -0.192 54.642 54.840 -0.010 0.000 0.884 112 L CB -0.422 41.631 42.059 -0.010 0.000 1.065 112 L HN 0.118 nan 8.230 nan 0.000 0.457 113 K N 1.180 121.572 120.400 -0.013 0.000 2.469 113 K HA -0.037 4.283 4.320 0.000 0.000 0.274 113 K C -0.292 176.302 176.600 -0.010 0.000 0.983 113 K CA -0.351 55.928 56.287 -0.012 0.000 0.974 113 K CB 0.514 33.006 32.500 -0.014 0.000 0.913 113 K HN -0.091 nan 8.250 nan 0.000 0.493 114 D N 1.765 122.160 120.400 -0.008 0.000 2.493 114 D HA 0.054 4.694 4.640 0.000 0.000 0.240 114 D C 1.080 177.375 176.300 -0.009 0.000 1.142 114 D CA 1.718 55.714 54.000 -0.007 0.000 0.872 114 D CB 0.736 41.533 40.800 -0.005 0.000 1.173 114 D HN 0.799 nan 8.370 nan 0.000 0.467 115 G N 2.501 111.295 108.800 -0.010 0.000 2.225 115 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 115 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 115 G C 0.609 175.497 174.900 -0.020 0.000 0.988 115 G CA -0.165 44.926 45.100 -0.014 0.000 0.625 115 G HN 0.522 nan 8.290 nan 0.000 0.527 116 N N 1.371 120.060 118.700 -0.018 0.000 2.424 116 N HA 0.421 5.161 4.740 0.000 0.000 0.257 116 N C -0.964 174.530 175.510 -0.027 0.000 1.250 116 N CA -1.317 51.720 53.050 -0.022 0.000 0.946 116 N CB 0.746 39.222 38.487 -0.018 0.000 1.175 116 N HN 0.008 nan 8.380 nan 0.000 0.477 117 P HA -0.154 nan 4.420 nan 0.000 0.216 117 P C 1.286 178.568 177.300 -0.031 0.000 1.167 117 P CA 1.401 64.475 63.100 -0.043 0.000 0.914 117 P CB 0.214 31.886 31.700 -0.046 0.000 0.793 118 I N -0.151 120.408 120.570 -0.019 0.000 2.113 118 I HA -0.152 4.018 4.170 0.000 0.000 0.238 118 I C -0.463 175.653 176.117 -0.003 0.000 1.070 118 I CA 1.843 63.138 61.300 -0.008 0.000 1.332 118 I CB -2.031 35.967 38.000 -0.004 0.000 1.044 118 I HN 0.077 nan 8.210 nan 0.000 0.402 119 P HA -0.106 nan 4.420 nan 0.000 0.221 119 P C 1.505 178.807 177.300 0.004 0.000 1.145 119 P CA 1.452 64.553 63.100 0.003 0.000 0.795 119 P CB 0.002 31.702 31.700 0.000 0.000 0.775 120 S N 0.181 115.879 115.700 -0.004 0.000 2.371 120 S HA 0.007 4.477 4.470 0.000 0.000 0.224 120 S C 2.234 176.836 174.600 0.005 0.000 1.029 120 S CA 1.105 59.302 58.200 -0.005 0.000 0.978 120 S CB -0.812 62.374 63.200 -0.023 0.000 0.833 120 S HN 0.189 nan 8.310 nan 0.000 0.466 121 A N 1.823 124.645 122.820 0.004 0.000 1.858 121 A HA -0.035 4.285 4.320 0.000 0.000 0.216 121 A C 2.060 179.662 177.584 0.030 0.000 1.190 121 A CA 1.207 53.259 52.037 0.025 0.000 0.617 121 A CB -0.804 18.210 19.000 0.024 0.000 0.827 121 A HN 0.455 nan 8.150 nan 0.000 0.443 122 I N -0.033 120.550 120.570 0.022 0.000 2.127 122 I HA -0.310 3.860 4.170 0.000 0.000 0.241 122 I C 2.873 179.005 176.117 0.025 0.000 1.075 122 I CA 1.298 62.612 61.300 0.023 0.000 1.334 122 I CB -0.411 37.602 38.000 0.022 0.000 1.040 122 I HN 0.342 nan 8.210 nan 0.000 0.405 123 A N 0.327 123.162 122.820 0.025 0.000 2.125 123 A HA 0.051 4.371 4.320 0.000 0.000 0.219 123 A C 2.102 179.704 177.584 0.029 0.000 1.156 123 A CA 1.667 53.721 52.037 0.028 0.000 0.671 123 A CB -0.511 18.503 19.000 0.024 0.000 0.794 123 A HN 0.483 nan 8.150 nan 0.000 0.459 124 A N -1.370 121.468 122.820 0.031 0.000 2.470 124 A HA 0.345 4.665 4.320 0.000 0.000 0.251 124 A C 0.577 178.182 177.584 0.036 0.000 1.245 124 A CA 0.052 52.111 52.037 0.036 0.000 0.932 124 A CB -0.182 18.846 19.000 0.046 0.000 1.037 124 A HN 0.382 nan 8.150 nan 0.000 0.522 125 N N 0.257 118.973 118.700 0.027 0.000 2.738 125 N HA -0.142 4.598 4.740 0.000 0.000 0.249 125 N C -0.181 175.346 175.510 0.028 0.000 1.047 125 N CA 1.234 54.294 53.050 0.017 0.000 0.707 125 N CB -1.119 37.370 38.487 0.004 0.000 0.937 125 N HN 0.563 nan 8.380 nan 0.000 0.545 126 S N -1.843 113.887 115.700 0.051 0.000 2.704 126 S HA 0.854 5.324 4.470 0.000 0.000 0.296 126 S C 0.328 174.985 174.600 0.096 0.000 1.138 126 S CA 0.085 58.338 58.200 0.088 0.000 0.875 126 S CB 2.085 65.377 63.200 0.153 0.000 1.151 126 S HN 0.357 nan 8.310 nan 0.000 0.500 127 G N 0.577 109.464 108.800 0.144 0.000 2.705 127 G HA2 0.631 4.591 3.960 0.000 0.000 0.299 127 G HA3 0.631 4.591 3.960 0.000 0.000 0.299 127 G C -1.216 173.802 174.900 0.195 0.000 1.315 127 G CA -0.678 44.502 45.100 0.132 0.000 1.045 127 G HN 0.587 nan 8.290 nan 0.000 0.517 128 I N 0.546 121.188 120.570 0.121 0.000 2.395 128 I HA 0.469 4.639 4.170 0.000 0.000 0.289 128 I C -0.128 176.078 176.117 0.149 0.000 1.023 128 I CA -0.139 61.195 61.300 0.056 0.000 1.350 128 I CB 0.635 38.640 38.000 0.009 0.000 1.409 128 I HN 0.566 nan 8.210 nan 0.000 0.507 129 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758