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 2c51_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ 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 0.000 177.632 177.584 0.079 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 S N 0.189 115.944 115.700 0.093 0.000 2.579 2 S HA 0.491 4.961 4.470 0.000 0.000 0.290 2 S C -0.559 174.131 174.600 0.149 0.000 1.123 2 S CA 0.163 58.443 58.200 0.133 0.000 0.894 2 S CB 0.808 64.095 63.200 0.145 0.000 1.095 2 S HN 1.742 nan 8.310 nan 0.000 0.450 3 N N 2.467 121.283 118.700 0.192 0.000 2.184 3 N HA 0.143 4.883 4.740 0.000 0.000 0.206 3 N C -0.216 175.513 175.510 0.365 0.000 1.151 3 N CA -0.191 52.984 53.050 0.209 0.000 0.878 3 N CB -0.062 38.519 38.487 0.156 0.000 1.014 3 N HN 0.396 nan 8.380 nan 0.000 0.512 4 F N 3.203 123.247 119.950 0.155 0.000 2.669 4 F HA 0.396 4.923 4.527 0.000 0.000 0.353 4 F C 0.110 176.005 175.800 0.160 0.000 1.192 4 F CA -0.902 57.165 58.000 0.111 0.000 1.317 4 F CB -0.841 38.114 39.000 -0.076 0.000 1.652 4 F HN 0.053 nan 8.300 nan 0.000 0.608 5 T N -0.529 114.202 114.554 0.294 0.000 2.883 5 T HA 0.350 4.700 4.350 0.000 0.000 0.284 5 T C -0.392 174.546 174.700 0.396 0.000 1.041 5 T CA -0.936 61.267 62.100 0.173 0.000 1.007 5 T CB 1.607 70.568 68.868 0.154 0.000 1.220 5 T HN 0.410 nan 8.240 nan 0.000 0.552 6 Q N 0.346 120.273 119.800 0.211 0.000 2.373 6 Q HA 0.524 4.864 4.340 0.000 0.000 0.255 6 Q C -1.183 174.963 176.000 0.243 0.000 0.980 6 Q CA -0.607 55.306 55.803 0.184 0.000 0.882 6 Q CB 0.255 29.019 28.738 0.042 0.000 1.249 6 Q HN 0.687 nan 8.270 nan 0.000 0.438 7 F N -0.810 119.124 119.950 -0.026 0.000 2.713 7 F HA 0.506 5.033 4.527 -0.000 0.000 0.311 7 F C -1.881 173.853 175.800 -0.111 0.000 1.141 7 F CA -1.346 56.604 58.000 -0.083 0.000 0.939 7 F CB 0.719 39.639 39.000 -0.134 0.000 1.325 7 F HN 0.154 nan 8.300 nan 0.000 0.453 8 V N 3.426 123.383 119.914 0.072 0.000 2.389 8 V HA 0.127 4.247 4.120 0.000 0.000 0.264 8 V C 0.633 176.730 176.094 0.004 0.000 1.049 8 V CA -0.114 62.153 62.300 -0.055 0.000 0.932 8 V CB 0.650 32.464 31.823 -0.015 0.000 1.011 8 V HN 0.888 nan 8.190 nan 0.000 0.475 9 L N 6.604 127.704 121.223 -0.205 0.000 2.102 9 L HA 0.236 4.576 4.340 0.000 0.000 0.202 9 L C 0.736 177.554 176.870 -0.086 0.000 1.076 9 L CA 1.749 56.520 54.840 -0.115 0.000 0.761 9 L CB 0.460 42.358 42.059 -0.268 0.000 0.921 9 L HN 0.427 nan 8.230 nan 0.000 0.444 10 V N 1.169 120.982 119.914 -0.169 0.000 2.409 10 V HA 0.336 4.456 4.120 0.000 0.000 0.291 10 V C -1.060 174.975 176.094 -0.097 0.000 1.020 10 V CA -0.899 61.329 62.300 -0.120 0.000 0.848 10 V CB 1.286 33.011 31.823 -0.164 0.000 0.990 10 V HN 0.118 nan 8.190 nan 0.000 0.430 11 D N 4.182 124.551 120.400 -0.053 0.000 2.329 11 D HA 0.270 4.910 4.640 0.000 0.000 0.232 11 D C -0.542 175.738 176.300 -0.034 0.000 1.088 11 D CA -0.276 53.699 54.000 -0.042 0.000 0.835 11 D CB 0.890 41.675 40.800 -0.025 0.000 1.078 11 D HN 0.456 nan 8.370 nan 0.000 0.495 12 N N 3.229 121.906 118.700 -0.037 0.000 2.851 12 N HA 0.361 5.101 4.740 0.000 0.000 0.248 12 N C 0.798 176.294 175.510 -0.023 0.000 1.221 12 N CA -0.108 52.926 53.050 -0.027 0.000 0.847 12 N CB 1.225 39.694 38.487 -0.030 0.000 1.150 12 N HN 0.750 nan 8.380 nan 0.000 0.507 13 G N 1.904 110.693 108.800 -0.018 0.000 2.611 13 G HA2 -0.352 3.608 3.960 0.000 0.000 0.301 13 G HA3 -0.352 3.608 3.960 0.000 0.000 0.301 13 G C 0.783 175.672 174.900 -0.020 0.000 1.233 13 G CA 0.412 45.503 45.100 -0.016 0.000 0.993 13 G HN 0.556 nan 8.290 nan 0.000 0.553 14 G N -0.757 108.031 108.800 -0.019 0.000 2.848 14 G HA2 0.519 4.479 3.960 0.000 0.000 0.213 14 G HA3 0.519 4.479 3.960 0.000 0.000 0.213 14 G C 0.682 175.566 174.900 -0.026 0.000 1.101 14 G CA 1.713 46.800 45.100 -0.022 0.000 0.778 14 G HN 1.815 nan 8.290 nan 0.000 0.536 15 T N -3.303 111.236 114.554 -0.025 0.000 2.841 15 T HA 0.544 4.894 4.350 0.000 0.000 0.283 15 T C 0.769 175.451 174.700 -0.031 0.000 1.000 15 T CA 0.211 62.294 62.100 -0.028 0.000 0.977 15 T CB 1.880 70.735 68.868 -0.021 0.000 0.979 15 T HN 1.187 nan 8.240 nan 0.000 0.446 16 G N 1.964 110.740 108.800 -0.039 0.000 2.176 16 G HA2 -0.169 3.791 3.960 0.000 0.000 0.232 16 G HA3 -0.169 3.791 3.960 0.000 0.000 0.232 16 G C -0.374 174.488 174.900 -0.064 0.000 0.986 16 G CA -0.323 44.752 45.100 -0.042 0.000 0.643 16 G HN 0.853 nan 8.290 nan 0.000 0.522 17 D N 0.337 120.695 120.400 -0.071 0.000 2.455 17 D HA 0.402 5.042 4.640 0.000 0.000 0.241 17 D C 0.630 176.841 176.300 -0.148 0.000 1.138 17 D CA 0.205 54.147 54.000 -0.097 0.000 0.877 17 D CB 1.610 42.362 40.800 -0.079 0.000 1.187 17 D HN 0.173 nan 8.370 nan 0.000 0.451 18 V N 3.073 122.855 119.914 -0.221 0.000 2.364 18 V HA 0.248 4.368 4.120 0.000 0.000 0.272 18 V C 0.581 176.476 176.094 -0.332 0.000 1.036 18 V CA -0.315 61.774 62.300 -0.352 0.000 0.880 18 V CB 1.352 32.780 31.823 -0.658 0.000 0.991 18 V HN 0.472 nan 8.190 nan 0.000 0.460 19 T N 4.644 119.031 114.554 -0.278 0.000 2.824 19 T HA 0.557 4.907 4.350 0.000 0.000 0.280 19 T C -0.534 173.983 174.700 -0.305 0.000 0.995 19 T CA -0.257 61.678 62.100 -0.276 0.000 1.009 19 T CB 1.868 70.631 68.868 -0.175 0.000 0.955 19 T HN 0.371 nan 8.240 nan 0.000 0.452 20 V N 2.552 122.202 119.914 -0.439 0.000 2.555 20 V HA 0.844 4.964 4.120 0.000 0.000 0.302 20 V C -0.429 175.547 176.094 -0.197 0.000 1.038 20 V CA -0.494 61.599 62.300 -0.346 0.000 0.887 20 V CB 1.491 33.002 31.823 -0.519 0.000 0.991 20 V HN 1.082 nan 8.190 nan 0.000 0.434 21 A N 7.276 130.094 122.820 -0.002 0.000 2.380 21 A HA 0.968 5.288 4.320 0.000 0.000 0.315 21 A C -2.914 174.672 177.584 0.004 0.000 1.101 21 A CA -2.056 50.011 52.037 0.050 0.000 0.771 21 A CB 1.793 20.770 19.000 -0.038 0.000 1.287 21 A HN 0.647 nan 8.150 nan 0.000 0.436 22 P HA 0.035 nan 4.420 nan 0.000 0.266 22 P C 0.635 177.741 177.300 -0.324 0.000 1.193 22 P CA 0.972 63.613 63.100 -0.765 0.000 0.770 22 P CB 0.881 31.715 31.700 -1.443 0.000 0.836 23 S N 1.035 116.642 115.700 -0.156 0.000 2.784 23 S HA 0.150 4.620 4.470 0.000 0.000 0.266 23 S C 0.146 174.790 174.600 0.073 0.000 1.079 23 S CA -0.141 58.048 58.200 -0.017 0.000 0.989 23 S CB -0.044 63.165 63.200 0.016 0.000 0.926 23 S HN 0.571 nan 8.310 nan 0.000 0.497 24 N N -0.828 117.967 118.700 0.157 0.000 2.555 24 N HA 0.326 5.066 4.740 0.000 0.000 0.265 24 N C -2.202 173.411 175.510 0.172 0.000 1.135 24 N CA -0.524 52.626 53.050 0.166 0.000 0.925 24 N CB 1.436 39.982 38.487 0.097 0.000 1.662 24 N HN 0.264 nan 8.380 nan 0.000 0.489 25 F N 2.490 122.392 119.950 -0.079 0.000 2.576 25 F HA 0.483 5.011 4.527 -0.000 0.000 0.365 25 F C -0.539 175.168 175.800 -0.155 0.000 1.506 25 F CA -0.549 57.291 58.000 -0.267 0.000 1.113 25 F CB 0.485 39.169 39.000 -0.527 0.000 1.293 25 F HN 0.516 nan 8.300 nan 0.000 0.540 26 A N 1.359 124.261 122.820 0.137 0.000 2.331 26 A HA 0.362 4.682 4.320 0.000 0.000 0.283 26 A C 0.363 177.964 177.584 0.027 0.000 1.142 26 A CA -0.261 51.794 52.037 0.031 0.000 0.812 26 A CB 0.067 19.086 19.000 0.031 0.000 1.074 26 A HN 0.804 nan 8.150 nan 0.000 0.497 27 N N 0.853 119.528 118.700 -0.041 0.000 2.725 27 N HA -0.172 4.568 4.740 0.000 0.000 0.251 27 N C 0.813 176.321 175.510 -0.003 0.000 1.031 27 N CA 1.639 54.669 53.050 -0.033 0.000 0.720 27 N CB -1.285 37.199 38.487 -0.005 0.000 0.930 27 N HN 2.012 nan 8.380 nan 0.000 0.543 28 G N -2.291 106.487 108.800 -0.035 0.000 2.166 28 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 28 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 28 G C 0.016 175.076 174.900 0.268 0.000 0.986 28 G CA 0.464 45.622 45.100 0.096 0.000 0.683 28 G HN 0.574 nan 8.290 nan 0.000 0.527 29 V N 0.772 120.842 119.914 0.260 0.000 2.326 29 V HA 0.743 4.863 4.120 0.000 0.000 0.281 29 V C 0.662 176.783 176.094 0.044 0.000 1.015 29 V CA -0.527 61.860 62.300 0.146 0.000 0.823 29 V CB 1.201 33.083 31.823 0.098 0.000 1.009 29 V HN 0.966 nan 8.190 nan 0.000 0.436 30 A N 4.272 126.902 122.820 -0.318 0.000 2.363 30 A HA 0.668 4.988 4.320 0.000 0.000 0.270 30 A C -0.001 177.416 177.584 -0.279 0.000 1.121 30 A CA -0.216 51.322 52.037 -0.832 0.000 0.800 30 A CB 0.538 18.721 19.000 -1.363 0.000 1.052 30 A HN 0.864 nan 8.150 nan 0.000 0.493 31 E N 2.311 122.380 120.200 -0.220 0.000 2.272 31 E HA 0.446 4.796 4.350 0.000 0.000 0.269 31 E C -1.672 174.955 176.600 0.044 0.000 0.877 31 E CA -0.551 55.889 56.400 0.068 0.000 0.755 31 E CB 1.211 30.966 29.700 0.093 0.000 1.192 31 E HN 0.747 nan 8.360 nan 0.000 0.422 32 W N 5.201 126.588 121.300 0.146 0.000 2.702 32 W HA 0.509 5.169 4.660 -0.000 0.000 0.331 32 W C -0.599 175.929 176.519 0.016 0.000 1.049 32 W CA -0.759 56.622 57.345 0.060 0.000 1.230 32 W CB 1.739 31.227 29.460 0.048 0.000 1.408 32 W HN 0.383 nan 8.180 nan 0.000 0.492 33 I N 1.913 122.594 120.570 0.185 0.000 2.828 33 I HA 0.207 4.377 4.170 0.000 0.000 0.302 33 I C 0.448 176.594 176.117 0.049 0.000 1.101 33 I CA -0.818 60.547 61.300 0.108 0.000 1.031 33 I CB 1.937 39.981 38.000 0.074 0.000 1.231 33 I HN 0.292 nan 8.210 nan 0.000 0.427 34 S N 2.504 118.231 115.700 0.046 0.000 2.672 34 S HA 0.460 4.930 4.470 0.000 0.000 0.276 34 S C 0.187 174.790 174.600 0.005 0.000 1.207 34 S CA -0.457 57.740 58.200 -0.005 0.000 1.002 34 S CB 1.722 64.925 63.200 0.006 0.000 0.998 34 S HN 0.602 nan 8.310 nan 0.000 0.542 35 S N 1.320 117.009 115.700 -0.019 0.000 2.596 35 S HA 0.355 4.825 4.470 0.000 0.000 0.260 35 S C 0.323 174.923 174.600 -0.000 0.000 1.336 35 S CA -0.064 58.129 58.200 -0.013 0.000 0.993 35 S CB -0.785 62.400 63.200 -0.025 0.000 0.923 35 S HN 0.871 nan 8.310 nan 0.000 0.567 36 N N -0.284 118.415 118.700 -0.003 0.000 6.901 36 N HA -0.179 4.561 4.740 0.000 0.000 0.422 36 N C -0.853 174.658 175.510 0.002 0.000 0.947 36 N CA 0.721 53.770 53.050 -0.001 0.000 1.386 36 N CB -1.196 37.289 38.487 -0.002 0.000 0.815 36 N HN 0.706 nan 8.380 nan 0.000 0.301 37 S N 0.934 116.633 115.700 -0.002 0.000 3.298 37 S HA -0.168 4.302 4.470 0.000 0.000 0.389 37 S C 1.532 176.133 174.600 0.000 0.000 1.186 37 S CA 0.623 58.821 58.200 -0.003 0.000 1.034 37 S CB 0.492 63.686 63.200 -0.011 0.000 0.735 37 S HN 0.555 nan 8.310 nan 0.000 0.510 38 R N 3.934 124.437 120.500 0.005 0.000 2.127 38 R HA -0.135 4.205 4.340 0.000 0.000 0.238 38 R C 2.272 178.573 176.300 0.001 0.000 1.134 38 R CA 2.176 58.282 56.100 0.011 0.000 0.975 38 R CB -1.007 29.303 30.300 0.016 0.000 0.865 38 R HN 0.747 nan 8.270 nan 0.000 0.447 39 S N -0.566 115.130 115.700 -0.007 0.000 2.419 39 S HA -0.140 4.330 4.470 0.000 0.000 0.233 39 S C 1.329 175.901 174.600 -0.047 0.000 1.016 39 S CA 1.055 59.244 58.200 -0.019 0.000 0.974 39 S CB -0.156 63.033 63.200 -0.018 0.000 0.786 39 S HN 0.574 nan 8.310 nan 0.000 0.492 40 Q N 0.603 120.374 119.800 -0.048 0.000 2.179 40 Q HA 0.529 4.869 4.340 0.000 0.000 0.213 40 Q C 0.190 176.151 176.000 -0.065 0.000 0.833 40 Q CA -0.096 55.659 55.803 -0.080 0.000 0.990 40 Q CB 0.891 29.591 28.738 -0.064 0.000 1.132 40 Q HN 0.644 nan 8.270 nan 0.000 0.493 41 A N 0.344 123.147 122.820 -0.027 0.000 2.286 41 A HA 0.463 4.783 4.320 0.000 0.000 0.286 41 A C -0.994 176.603 177.584 0.021 0.000 1.097 41 A CA -0.304 51.759 52.037 0.044 0.000 0.821 41 A CB 0.308 19.340 19.000 0.053 0.000 1.076 41 A HN 0.177 nan 8.150 nan 0.000 0.490 42 Y N 0.491 120.759 120.300 -0.052 0.000 2.301 42 Y HA 0.484 5.034 4.550 0.000 0.000 0.325 42 Y C 0.663 176.554 175.900 -0.015 0.000 1.203 42 Y CA 0.401 58.470 58.100 -0.052 0.000 1.255 42 Y CB 1.173 39.591 38.460 -0.071 0.000 1.232 42 Y HN 0.675 nan 8.280 nan 0.000 0.501 43 K N 1.730 122.217 120.400 0.145 0.000 2.422 43 K HA 0.795 5.115 4.320 0.000 0.000 0.251 43 K C -2.195 174.509 176.600 0.173 0.000 0.933 43 K CA -0.654 55.723 56.287 0.149 0.000 0.798 43 K CB 1.632 34.200 32.500 0.114 0.000 1.238 43 K HN 0.489 nan 8.250 nan 0.000 0.428 44 V N 2.468 122.529 119.914 0.244 0.000 2.686 44 V HA 0.460 4.580 4.120 0.000 0.000 0.306 44 V C -0.637 175.711 176.094 0.423 0.000 1.065 44 V CA -0.729 61.736 62.300 0.275 0.000 0.894 44 V CB 1.795 33.746 31.823 0.213 0.000 1.004 44 V HN 1.015 nan 8.190 nan 0.000 0.424 45 T N 0.448 115.202 114.554 0.334 0.000 2.906 45 T HA 0.799 5.149 4.350 0.000 0.000 0.295 45 T C -0.881 174.003 174.700 0.307 0.000 1.061 45 T CA -0.754 61.548 62.100 0.337 0.000 1.000 45 T CB 1.885 70.879 68.868 0.210 0.000 1.103 45 T HN 0.958 nan 8.240 nan 0.000 0.486 46 C N 2.212 121.687 119.300 0.293 0.000 3.082 46 C HA 0.925 5.385 4.460 0.000 0.000 0.324 46 C C -1.065 174.010 174.990 0.142 0.000 1.210 46 C CA 0.265 59.426 59.018 0.240 0.000 1.366 46 C CB 0.763 28.702 27.740 0.331 0.000 1.756 46 C HN 1.583 nan 8.230 nan 0.000 0.485 47 S N 3.114 118.893 115.700 0.131 0.000 2.565 47 S HA 0.852 5.322 4.470 0.000 0.000 0.269 47 S C -1.559 173.038 174.600 -0.005 0.000 1.153 47 S CA -0.595 57.649 58.200 0.073 0.000 0.835 47 S CB 1.136 64.377 63.200 0.068 0.000 1.122 47 S HN 1.421 nan 8.310 nan 0.000 0.462 48 V N 1.029 120.885 119.914 -0.097 0.000 2.789 48 V HA 0.914 5.034 4.120 0.000 0.000 0.311 48 V C -0.335 175.652 176.094 -0.178 0.000 1.073 48 V CA -0.933 61.187 62.300 -0.300 0.000 0.921 48 V CB 1.575 33.085 31.823 -0.521 0.000 1.009 48 V HN 1.274 nan 8.190 nan 0.000 0.426 49 R N 1.779 122.171 120.500 -0.179 0.000 2.710 49 R HA 0.663 5.003 4.340 0.000 0.000 0.270 49 R C -1.300 174.937 176.300 -0.105 0.000 1.021 49 R CA -0.996 55.040 56.100 -0.108 0.000 0.889 49 R CB 1.915 32.178 30.300 -0.062 0.000 1.243 49 R HN 0.520 nan 8.270 nan 0.000 0.464 50 Q N 1.431 121.184 119.800 -0.078 0.000 2.402 50 Q HA 0.117 4.457 4.340 0.000 0.000 0.238 50 Q C 0.515 176.486 176.000 -0.047 0.000 1.126 50 Q CA 0.272 56.035 55.803 -0.067 0.000 0.904 50 Q CB 1.069 29.771 28.738 -0.060 0.000 1.357 50 Q HN 0.793 nan 8.270 nan 0.000 0.491 51 S N 1.471 117.147 115.700 -0.040 0.000 2.423 51 S HA -0.038 4.432 4.470 0.000 0.000 0.231 51 S C 0.756 175.346 174.600 -0.016 0.000 1.014 51 S CA 0.719 58.906 58.200 -0.022 0.000 0.965 51 S CB -0.113 63.082 63.200 -0.010 0.000 0.785 51 S HN 0.658 nan 8.310 nan 0.000 0.495 52 S N -1.055 114.632 115.700 -0.021 0.000 2.724 52 S HA 0.762 5.232 4.470 0.000 0.000 0.278 52 S C 0.861 175.446 174.600 -0.025 0.000 1.190 52 S CA -0.339 57.852 58.200 -0.014 0.000 0.860 52 S CB 0.575 63.774 63.200 -0.001 0.000 1.206 52 S HN 0.593 nan 8.310 nan 0.000 0.507 53 A N 0.620 123.430 122.820 -0.016 0.000 1.902 53 A HA -0.026 4.295 4.320 0.000 0.000 0.217 53 A C 1.979 179.532 177.584 -0.052 0.000 1.181 53 A CA 1.760 53.783 52.037 -0.024 0.000 0.623 53 A CB -0.956 18.043 19.000 -0.001 0.000 0.818 53 A HN 0.754 nan 8.150 nan 0.000 0.443 54 Q N -0.931 118.847 119.800 -0.038 0.000 2.352 54 Q HA 0.148 4.488 4.340 0.000 0.000 0.212 54 Q C -0.589 175.354 176.000 -0.096 0.000 0.888 54 Q CA -0.087 55.663 55.803 -0.089 0.000 0.934 54 Q CB 0.306 29.068 28.738 0.039 0.000 1.093 54 Q HN 0.505 nan 8.270 nan 0.000 0.523 55 N N 1.179 119.850 118.700 -0.048 0.000 2.314 55 N HA 0.372 5.112 4.740 0.000 0.000 0.304 55 N C -0.846 174.639 175.510 -0.042 0.000 1.073 55 N CA -0.382 52.649 53.050 -0.032 0.000 0.822 55 N CB 1.849 40.339 38.487 0.005 0.000 1.280 55 N HN -0.027 nan 8.380 nan 0.000 0.489 56 R N 0.832 121.311 120.500 -0.036 0.000 2.589 56 R HA 0.428 4.768 4.340 0.000 0.000 0.293 56 R C -0.439 175.840 176.300 -0.034 0.000 0.963 56 R CA -0.675 55.385 56.100 -0.068 0.000 0.905 56 R CB 2.257 32.504 30.300 -0.089 0.000 1.144 56 R HN 0.431 nan 8.270 nan 0.000 0.459 57 K N 2.689 123.038 120.400 -0.084 0.000 2.507 57 K HA 0.280 4.600 4.320 0.000 0.000 0.252 57 K C -1.546 175.020 176.600 -0.057 0.000 0.943 57 K CA -0.560 55.723 56.287 -0.006 0.000 0.808 57 K CB 1.070 33.576 32.500 0.011 0.000 1.142 57 K HN 0.408 nan 8.250 nan 0.000 0.426 58 Y N 1.327 121.639 120.300 0.019 0.000 2.308 58 Y HA 0.262 4.812 4.550 0.000 0.000 0.329 58 Y C 0.231 176.150 175.900 0.032 0.000 1.111 58 Y CA -0.161 57.955 58.100 0.027 0.000 1.179 58 Y CB 2.145 40.618 38.460 0.022 0.000 1.201 58 Y HN 0.385 nan 8.280 nan 0.000 0.483 59 T N 5.517 120.177 114.554 0.178 0.000 2.833 59 T HA 0.560 4.910 4.350 0.000 0.000 0.297 59 T C -0.475 174.311 174.700 0.142 0.000 1.015 59 T CA -0.483 61.695 62.100 0.130 0.000 0.963 59 T CB 0.018 68.939 68.868 0.088 0.000 0.955 59 T HN 0.357 nan 8.240 nan 0.000 0.449 60 I N 3.150 123.797 120.570 0.129 0.000 2.441 60 I HA 0.534 4.704 4.170 0.000 0.000 0.295 60 I C -0.037 176.149 176.117 0.114 0.000 0.994 60 I CA -0.871 60.502 61.300 0.123 0.000 1.144 60 I CB 1.801 39.855 38.000 0.089 0.000 1.314 60 I HN 0.263 nan 8.210 nan 0.000 0.445 61 K N 4.973 125.452 120.400 0.133 0.000 2.468 61 K HA 0.751 5.071 4.320 0.000 0.000 0.252 61 K C -1.568 175.117 176.600 0.142 0.000 0.932 61 K CA -0.728 55.642 56.287 0.137 0.000 0.794 61 K CB 3.135 35.724 32.500 0.149 0.000 1.241 61 K HN 0.244 nan 8.250 nan 0.000 0.428 62 V N 1.721 121.711 119.914 0.127 0.000 2.823 62 V HA 0.402 4.522 4.120 0.000 0.000 0.312 62 V C -0.836 175.298 176.094 0.066 0.000 1.072 62 V CA -0.860 61.504 62.300 0.107 0.000 0.937 62 V CB 2.160 34.039 31.823 0.093 0.000 1.013 62 V HN 0.744 nan 8.190 nan 0.000 0.430 63 E N 1.754 121.963 120.200 0.015 0.000 2.241 63 E HA 0.555 4.905 4.350 0.000 0.000 0.263 63 E C -1.648 174.827 176.600 -0.209 0.000 0.882 63 E CA -0.466 55.841 56.400 -0.154 0.000 0.769 63 E CB 2.499 32.109 29.700 -0.151 0.000 1.185 63 E HN 0.441 nan 8.360 nan 0.000 0.415 64 V N 5.513 125.261 119.914 -0.277 0.000 2.347 64 V HA 0.378 4.498 4.120 0.000 0.000 0.280 64 V C -2.071 173.736 176.094 -0.478 0.000 1.021 64 V CA -1.632 60.430 62.300 -0.397 0.000 0.847 64 V CB 1.133 32.879 31.823 -0.129 0.000 0.990 64 V HN 0.550 nan 8.190 nan 0.000 0.444 65 P HA 0.401 nan 4.420 nan 0.000 0.287 65 P C -1.267 175.661 177.300 -0.620 0.000 1.270 65 P CA -0.968 61.791 63.100 -0.567 0.000 0.844 65 P CB 1.927 33.324 31.700 -0.505 0.000 1.068 66 K N 2.438 122.362 120.400 -0.793 0.000 2.354 66 K HA 0.277 4.597 4.320 0.000 0.000 0.257 66 K C -0.881 175.368 176.600 -0.585 0.000 1.062 66 K CA -0.745 54.963 56.287 -0.965 0.000 0.971 66 K CB -0.637 30.599 32.500 -2.106 0.000 1.305 66 K HN 0.124 nan 8.250 nan 0.000 0.449 67 V N 3.467 123.162 119.914 -0.366 0.000 2.599 67 V HA 0.423 4.543 4.120 0.000 0.000 0.300 67 V C 0.379 176.357 176.094 -0.193 0.000 1.034 67 V CA 0.697 62.859 62.300 -0.229 0.000 1.115 67 V CB 0.222 31.962 31.823 -0.139 0.000 0.934 67 V HN 0.903 nan 8.190 nan 0.000 0.485 68 A N 4.199 126.929 122.820 -0.150 0.000 2.599 68 A HA 0.775 5.095 4.320 0.000 0.000 0.290 68 A C -0.515 177.027 177.584 -0.070 0.000 1.101 68 A CA -0.627 51.347 52.037 -0.106 0.000 0.674 68 A CB 1.814 20.744 19.000 -0.117 0.000 1.277 68 A HN 0.587 nan 8.150 nan 0.000 0.419 69 T N 1.552 116.078 114.554 -0.046 0.000 2.779 69 T HA 0.527 4.877 4.350 0.000 0.000 0.280 69 T C -0.386 174.302 174.700 -0.021 0.000 0.987 69 T CA -0.143 61.938 62.100 -0.031 0.000 0.966 69 T CB 1.143 69.997 68.868 -0.023 0.000 0.933 69 T HN 0.617 nan 8.240 nan 0.000 0.442 70 Q N 2.503 122.292 119.800 -0.017 0.000 2.290 70 Q HA 0.435 4.775 4.340 0.000 0.000 0.259 70 Q C -1.063 174.935 176.000 -0.005 0.000 0.941 70 Q CA -0.492 55.306 55.803 -0.008 0.000 0.912 70 Q CB 0.833 29.567 28.738 -0.006 0.000 1.244 70 Q HN 0.537 nan 8.270 nan 0.000 0.441 71 T N 3.106 117.659 114.554 -0.001 0.000 2.779 71 T HA 0.536 4.886 4.350 0.000 0.000 0.280 71 T C -1.043 173.658 174.700 0.003 0.000 0.987 71 T CA -0.455 61.645 62.100 0.000 0.000 0.966 71 T CB 1.258 70.127 68.868 0.000 0.000 0.933 71 T HN 0.399 nan 8.240 nan 0.000 0.442 72 V N 2.286 122.201 119.914 0.002 0.000 2.610 72 V HA 0.608 4.728 4.120 0.000 0.000 0.298 72 V C 0.795 176.891 176.094 0.003 0.000 1.067 72 V CA -0.326 61.976 62.300 0.004 0.000 0.894 72 V CB 1.377 33.203 31.823 0.005 0.000 1.015 72 V HN 1.160 nan 8.190 nan 0.000 0.432 73 G N 3.339 112.141 108.800 0.003 0.000 2.153 73 G HA2 0.047 4.007 3.960 0.000 0.000 0.252 73 G HA3 0.047 4.007 3.960 0.000 0.000 0.252 73 G C 1.209 176.110 174.900 0.002 0.000 0.994 73 G CA 0.835 45.937 45.100 0.003 0.000 0.698 73 G HN 2.461 nan 8.290 nan 0.000 0.521 74 G N -2.905 105.896 108.800 0.002 0.000 2.159 74 G HA2 -0.002 3.958 3.960 0.000 0.000 0.256 74 G HA3 -0.002 3.958 3.960 0.000 0.000 0.256 74 G C 0.295 175.195 174.900 0.000 0.000 0.977 74 G CA 0.546 45.647 45.100 0.001 0.000 0.652 74 G HN 1.686 nan 8.290 nan 0.000 0.531 75 V N 2.080 121.994 119.914 0.000 0.000 2.347 75 V HA 0.511 4.631 4.120 0.000 0.000 0.280 75 V C 0.378 176.472 176.094 -0.001 0.000 1.021 75 V CA -0.406 61.893 62.300 -0.000 0.000 0.847 75 V CB 1.317 33.140 31.823 0.000 0.000 0.990 75 V HN 0.525 nan 8.190 nan 0.000 0.444 76 E N 6.335 126.533 120.200 -0.003 0.000 2.191 76 E HA 0.783 5.133 4.350 0.000 0.000 0.278 76 E C -1.356 175.240 176.600 -0.006 0.000 0.972 76 E CA -0.815 55.582 56.400 -0.005 0.000 0.804 76 E CB 2.233 31.929 29.700 -0.006 0.000 1.110 76 E HN 0.486 nan 8.360 nan 0.000 0.394 77 L N 2.308 123.526 121.223 -0.008 0.000 2.370 77 L HA 0.487 4.827 4.340 0.000 0.000 0.266 77 L C -2.518 174.342 176.870 -0.017 0.000 1.002 77 L CA -2.746 52.088 54.840 -0.010 0.000 0.818 77 L CB 2.387 44.442 42.059 -0.007 0.000 1.325 77 L HN 0.416 nan 8.230 nan 0.000 0.418 78 P HA 0.236 nan 4.420 nan 0.000 0.287 78 P C -0.900 176.380 177.300 -0.034 0.000 1.294 78 P CA -0.247 62.836 63.100 -0.028 0.000 0.776 78 P CB 1.219 32.904 31.700 -0.024 0.000 0.889 79 V N 0.441 120.326 119.914 -0.048 0.000 3.105 79 V HA 0.970 5.090 4.120 0.000 0.000 0.311 79 V C -1.168 174.868 176.094 -0.096 0.000 1.287 79 V CA -1.677 60.590 62.300 -0.055 0.000 1.066 79 V CB 1.592 33.392 31.823 -0.038 0.000 1.105 79 V HN 0.405 nan 8.190 nan 0.000 0.462 80 A N -0.360 122.396 122.820 -0.107 0.000 2.291 80 A HA 0.876 5.196 4.320 0.000 0.000 0.311 80 A C 0.973 178.455 177.584 -0.169 0.000 1.224 80 A CA -0.074 51.851 52.037 -0.186 0.000 0.821 80 A CB 1.147 20.038 19.000 -0.181 0.000 1.172 80 A HN 2.101 nan 8.150 nan 0.000 0.494 81 A N 3.158 125.816 122.820 -0.270 0.000 1.940 81 A HA 0.190 4.510 4.320 0.000 0.000 0.219 81 A C 0.840 178.417 177.584 -0.011 0.000 1.176 81 A CA 1.714 53.648 52.037 -0.171 0.000 0.631 81 A CB -0.376 18.465 19.000 -0.264 0.000 0.814 81 A HN 1.457 nan 8.150 nan 0.000 0.446 82 W N -3.868 117.415 121.300 -0.029 0.000 2.926 82 W HA 0.703 5.363 4.660 -0.000 0.000 0.361 82 W C -1.152 175.322 176.519 -0.075 0.000 1.195 82 W CA -1.171 56.163 57.345 -0.018 0.000 1.177 82 W CB 0.383 29.843 29.460 -0.000 0.000 1.453 82 W HN -0.099 nan 8.180 nan 0.000 0.571 83 R N 0.932 121.632 120.500 0.333 0.000 2.744 83 R HA 0.530 4.870 4.340 0.000 0.000 0.279 83 R C -0.809 175.491 176.300 -0.001 0.000 0.977 83 R CA -0.783 55.306 56.100 -0.019 0.000 0.906 83 R CB 2.607 32.674 30.300 -0.388 0.000 1.197 83 R HN 0.412 nan 8.270 nan 0.000 0.463 84 S N 1.614 117.243 115.700 -0.119 0.000 2.462 84 S HA 0.481 4.951 4.470 0.000 0.000 0.294 84 S C -1.385 173.047 174.600 -0.281 0.000 1.144 84 S CA -0.460 57.722 58.200 -0.030 0.000 1.088 84 S CB 0.426 63.684 63.200 0.096 0.000 1.009 84 S HN 0.408 nan 8.310 nan 0.000 0.484 85 Y N 4.053 124.396 120.300 0.073 0.000 2.328 85 Y HA 0.511 5.061 4.550 0.000 0.000 0.333 85 Y C -0.158 175.773 175.900 0.053 0.000 0.958 85 Y CA -0.952 57.183 58.100 0.059 0.000 1.167 85 Y CB 1.235 39.726 38.460 0.052 0.000 1.151 85 Y HN 0.535 nan 8.280 nan 0.000 0.470 86 L N 4.051 125.371 121.223 0.160 0.000 2.289 86 L HA 0.520 4.860 4.340 0.000 0.000 0.285 86 L C -0.900 176.047 176.870 0.129 0.000 1.049 86 L CA -0.468 54.444 54.840 0.120 0.000 0.804 86 L CB 1.108 43.218 42.059 0.086 0.000 1.195 86 L HN 0.751 nan 8.230 nan 0.000 0.428 87 N N 5.360 124.123 118.700 0.104 0.000 2.533 87 N HA 0.630 5.370 4.740 0.000 0.000 0.289 87 N C -1.272 174.281 175.510 0.071 0.000 1.103 87 N CA -0.539 52.568 53.050 0.094 0.000 0.877 87 N CB 0.915 39.456 38.487 0.091 0.000 1.419 87 N HN 0.718 nan 8.380 nan 0.000 0.517 88 M N 0.440 120.082 119.600 0.070 0.000 2.530 88 M HA 0.610 5.090 4.480 0.000 0.000 0.307 88 M C -1.334 175.007 176.300 0.069 0.000 1.161 88 M CA -0.723 54.612 55.300 0.059 0.000 0.903 88 M CB 2.516 35.143 32.600 0.044 0.000 1.711 88 M HN 0.161 nan 8.290 nan 0.000 0.451 89 E N 2.364 122.602 120.200 0.064 0.000 2.224 89 E HA 0.595 4.945 4.350 0.000 0.000 0.265 89 E C -1.890 174.756 176.600 0.077 0.000 0.878 89 E CA -0.934 55.513 56.400 0.078 0.000 0.759 89 E CB 3.264 33.002 29.700 0.064 0.000 1.164 89 E HN 0.599 nan 8.360 nan 0.000 0.414 90 L N 2.295 123.587 121.223 0.116 0.000 2.343 90 L HA 0.391 4.731 4.340 0.000 0.000 0.278 90 L C -0.892 176.071 176.870 0.155 0.000 0.996 90 L CA -0.113 54.789 54.840 0.105 0.000 0.831 90 L CB 1.837 43.928 42.059 0.054 0.000 1.232 90 L HN 0.363 nan 8.230 nan 0.000 0.413 91 T N 6.733 121.348 114.554 0.103 0.000 2.767 91 T HA 0.666 5.016 4.350 0.000 0.000 0.284 91 T C -0.246 174.511 174.700 0.095 0.000 0.973 91 T CA -0.040 62.118 62.100 0.097 0.000 0.996 91 T CB 0.569 69.475 68.868 0.063 0.000 0.927 91 T HN 0.431 nan 8.240 nan 0.000 0.456 92 I N 5.113 125.746 120.570 0.106 0.000 2.478 92 I HA 0.327 4.497 4.170 0.000 0.000 0.287 92 I C -2.528 173.622 176.117 0.056 0.000 1.042 92 I CA -2.705 58.650 61.300 0.092 0.000 1.067 92 I CB 2.468 40.544 38.000 0.127 0.000 1.233 92 I HN 0.312 nan 8.210 nan 0.000 0.431 93 P HA 0.090 nan 4.420 nan 0.000 0.269 93 P C 1.111 178.358 177.300 -0.088 0.000 1.209 93 P CA -0.179 62.937 63.100 0.027 0.000 0.776 93 P CB 0.570 32.383 31.700 0.190 0.000 0.876 94 I N -2.179 118.193 120.570 -0.331 0.000 3.241 94 I HA -0.083 4.087 4.170 0.000 0.000 0.280 94 I C 0.594 176.463 176.117 -0.413 0.000 1.320 94 I CA 1.200 62.269 61.300 -0.386 0.000 1.413 94 I CB -0.798 36.928 38.000 -0.457 0.000 1.060 94 I HN 0.141 nan 8.210 nan 0.000 0.500 95 F N 2.212 122.173 119.950 0.019 0.000 2.743 95 F HA 0.406 4.933 4.527 -0.000 0.000 0.297 95 F C 1.852 177.662 175.800 0.017 0.000 1.131 95 F CA -0.105 57.904 58.000 0.016 0.000 1.426 95 F CB -0.240 38.768 39.000 0.013 0.000 1.116 95 F HN 0.029 nan 8.300 nan 0.000 0.583 96 A N 1.316 124.220 122.820 0.139 0.000 2.492 96 A HA 0.374 4.694 4.320 0.000 0.000 0.254 96 A C 0.751 178.376 177.584 0.068 0.000 1.091 96 A CA 0.005 52.101 52.037 0.098 0.000 0.768 96 A CB -0.337 18.708 19.000 0.075 0.000 1.028 96 A HN 0.304 nan 8.150 nan 0.000 0.498 97 T N 0.610 115.201 114.554 0.062 0.000 2.814 97 T HA 0.218 4.568 4.350 0.000 0.000 0.284 97 T C 0.966 175.686 174.700 0.034 0.000 0.998 97 T CA -0.135 61.993 62.100 0.046 0.000 0.935 97 T CB 0.341 69.235 68.868 0.043 0.000 1.167 97 T HN 0.463 nan 8.240 nan 0.000 0.545 98 N N 0.089 118.806 118.700 0.027 0.000 2.309 98 N HA -0.022 4.718 4.740 0.000 0.000 0.182 98 N C 2.085 177.603 175.510 0.014 0.000 1.018 98 N CA 1.131 54.193 53.050 0.020 0.000 0.876 98 N CB -0.487 38.011 38.487 0.017 0.000 0.972 98 N HN 0.570 nan 8.380 nan 0.000 0.434 99 S N 0.375 116.084 115.700 0.015 0.000 2.371 99 S HA -0.065 4.405 4.470 0.000 0.000 0.224 99 S C 1.139 175.745 174.600 0.010 0.000 1.029 99 S CA 0.860 59.067 58.200 0.010 0.000 0.978 99 S CB -0.181 63.026 63.200 0.012 0.000 0.833 99 S HN 0.349 nan 8.310 nan 0.000 0.466 100 D N 1.145 121.557 120.400 0.019 0.000 2.144 100 D HA -0.066 4.574 4.640 0.000 0.000 0.199 100 D C 2.015 178.323 176.300 0.012 0.000 0.984 100 D CA 0.850 54.863 54.000 0.021 0.000 0.834 100 D CB -0.487 40.336 40.800 0.038 0.000 0.955 100 D HN 0.360 nan 8.370 nan 0.000 0.465 101 C N 0.811 120.118 119.300 0.011 0.000 2.440 101 C HA -0.052 4.408 4.460 0.000 0.000 0.278 101 C C 2.601 177.577 174.990 -0.024 0.000 1.295 101 C CA 0.247 59.262 59.018 -0.005 0.000 1.738 101 C CB -0.748 26.993 27.740 0.002 0.000 1.987 101 C HN 0.397 nan 8.230 nan 0.000 0.492 102 E N 0.325 120.515 120.200 -0.017 0.000 2.153 102 E HA -0.209 4.141 4.350 0.000 0.000 0.194 102 E C 1.959 178.544 176.600 -0.024 0.000 0.988 102 E CA 0.838 57.224 56.400 -0.024 0.000 0.811 102 E CB -0.176 29.515 29.700 -0.015 0.000 0.746 102 E HN 0.494 nan 8.360 nan 0.000 0.466 103 L N 0.747 121.960 121.223 -0.015 0.000 2.056 103 L HA -0.130 4.210 4.340 0.000 0.000 0.207 103 L C 1.987 178.845 176.870 -0.020 0.000 1.078 103 L CA 1.375 56.207 54.840 -0.014 0.000 0.749 103 L CB -0.107 41.949 42.059 -0.005 0.000 0.901 103 L HN 0.123 nan 8.230 nan 0.000 0.433 104 I N -1.759 118.797 120.570 -0.023 0.000 2.286 104 I HA -0.281 3.889 4.170 0.000 0.000 0.248 104 I C 2.246 178.334 176.117 -0.048 0.000 1.115 104 I CA 0.981 62.263 61.300 -0.031 0.000 1.392 104 I CB -0.332 37.649 38.000 -0.032 0.000 1.065 104 I HN 0.061 nan 8.210 nan 0.000 0.418 105 V N 0.774 120.652 119.914 -0.059 0.000 2.453 105 V HA -0.229 3.891 4.120 0.000 0.000 0.247 105 V C 2.363 178.425 176.094 -0.054 0.000 1.048 105 V CA 1.645 63.902 62.300 -0.072 0.000 1.049 105 V CB -0.606 31.169 31.823 -0.081 0.000 0.672 105 V HN 0.382 nan 8.190 nan 0.000 0.457 106 K N 0.308 120.683 120.400 -0.041 0.000 2.148 106 K HA -0.072 4.248 4.320 0.000 0.000 0.204 106 K C 2.279 178.862 176.600 -0.029 0.000 1.050 106 K CA 1.313 57.580 56.287 -0.033 0.000 0.942 106 K CB -0.317 32.168 32.500 -0.025 0.000 0.724 106 K HN 0.474 nan 8.250 nan 0.000 0.446 107 A N 1.398 124.201 122.820 -0.028 0.000 1.898 107 A HA -0.135 4.185 4.320 0.000 0.000 0.216 107 A C 2.119 179.687 177.584 -0.026 0.000 1.181 107 A CA 1.339 53.362 52.037 -0.023 0.000 0.620 107 A CB -0.380 18.608 19.000 -0.019 0.000 0.819 107 A HN 0.166 nan 8.150 nan 0.000 0.442 108 M N -0.996 118.583 119.600 -0.035 0.000 2.175 108 M HA -0.184 4.296 4.480 0.000 0.000 0.264 108 M C 2.358 178.638 176.300 -0.034 0.000 1.063 108 M CA 1.461 56.740 55.300 -0.036 0.000 1.119 108 M CB -0.383 32.187 32.600 -0.051 0.000 1.377 108 M HN 0.492 nan 8.290 nan 0.000 0.415 109 Q N -0.236 119.542 119.800 -0.037 0.000 2.172 109 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 109 Q C 2.231 178.216 176.000 -0.025 0.000 0.964 109 Q CA 1.297 57.080 55.803 -0.034 0.000 0.855 109 Q CB -0.298 28.418 28.738 -0.038 0.000 0.918 109 Q HN 0.656 nan 8.270 nan 0.000 0.444 110 G N 1.246 110.032 108.800 -0.023 0.000 2.402 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 110 G C 1.405 176.295 174.900 -0.017 0.000 1.162 110 G CA 0.500 45.589 45.100 -0.019 0.000 0.777 110 G HN 0.263 nan 8.290 nan 0.000 0.539 111 L N 0.178 121.390 121.223 -0.017 0.000 2.081 111 L HA 0.039 4.379 4.340 0.000 0.000 0.212 111 L C 2.146 179.008 176.870 -0.013 0.000 1.080 111 L CA 1.597 56.428 54.840 -0.015 0.000 0.754 111 L CB -0.130 41.920 42.059 -0.014 0.000 0.893 111 L HN 0.207 nan 8.230 nan 0.000 0.433 112 L N -0.977 120.239 121.223 -0.013 0.000 2.667 112 L HA 0.144 4.484 4.340 0.000 0.000 0.232 112 L C 0.911 177.776 176.870 -0.008 0.000 1.138 112 L CA -0.276 54.559 54.840 -0.009 0.000 0.921 112 L CB -0.311 41.743 42.059 -0.008 0.000 1.180 112 L HN 0.102 nan 8.230 nan 0.000 0.487 113 K N 1.237 121.630 120.400 -0.011 0.000 2.414 113 K HA -0.011 4.309 4.320 0.000 0.000 0.272 113 K C -0.204 176.392 176.600 -0.007 0.000 0.993 113 K CA -0.387 55.894 56.287 -0.010 0.000 0.964 113 K CB 0.594 33.087 32.500 -0.012 0.000 0.925 113 K HN -0.064 nan 8.250 nan 0.000 0.487 114 D N 1.814 122.211 120.400 -0.005 0.000 2.488 114 D HA 0.033 4.673 4.640 0.000 0.000 0.238 114 D C 1.073 177.371 176.300 -0.003 0.000 1.138 114 D CA 1.779 55.778 54.000 -0.002 0.000 0.873 114 D CB 0.917 41.717 40.800 -0.000 0.000 1.183 114 D HN 0.843 nan 8.370 nan 0.000 0.458 115 G N 2.663 111.462 108.800 -0.002 0.000 2.268 115 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 115 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 115 G C 0.604 175.497 174.900 -0.011 0.000 1.010 115 G CA -0.203 44.895 45.100 -0.004 0.000 0.618 115 G HN 0.520 nan 8.290 nan 0.000 0.516 116 N N 1.867 120.559 118.700 -0.013 0.000 2.444 116 N HA 0.407 5.147 4.740 0.000 0.000 0.255 116 N C -0.938 174.556 175.510 -0.027 0.000 1.255 116 N CA -1.170 51.868 53.050 -0.020 0.000 0.933 116 N CB 0.766 39.242 38.487 -0.018 0.000 1.143 116 N HN 0.047 nan 8.380 nan 0.000 0.453 117 P HA -0.192 nan 4.420 nan 0.000 0.216 117 P C 1.324 178.597 177.300 -0.044 0.000 1.167 117 P CA 1.487 64.551 63.100 -0.061 0.000 0.933 117 P CB 0.198 31.856 31.700 -0.070 0.000 0.793 118 I N -0.502 120.051 120.570 -0.029 0.000 2.179 118 I HA -0.133 4.037 4.170 0.000 0.000 0.242 118 I C -0.424 175.691 176.117 -0.003 0.000 1.088 118 I CA 1.702 62.993 61.300 -0.015 0.000 1.357 118 I CB -2.036 35.957 38.000 -0.011 0.000 1.051 118 I HN 0.103 nan 8.210 nan 0.000 0.409 119 P HA -0.059 nan 4.420 nan 0.000 0.223 119 P C 1.498 178.806 177.300 0.012 0.000 1.151 119 P CA 1.306 64.411 63.100 0.007 0.000 0.787 119 P CB 0.086 31.789 31.700 0.004 0.000 0.788 120 S N 0.370 116.074 115.700 0.007 0.000 2.395 120 S HA 0.031 4.501 4.470 0.000 0.000 0.225 120 S C 2.252 176.872 174.600 0.033 0.000 1.027 120 S CA 1.038 59.248 58.200 0.018 0.000 0.965 120 S CB -0.818 62.386 63.200 0.008 0.000 0.812 120 S HN 0.178 nan 8.310 nan 0.000 0.482 121 A N 1.864 124.698 122.820 0.024 0.000 1.877 121 A HA -0.033 4.287 4.320 0.000 0.000 0.216 121 A C 2.066 179.678 177.584 0.046 0.000 1.186 121 A CA 1.192 53.258 52.037 0.048 0.000 0.620 121 A CB -0.784 18.231 19.000 0.026 0.000 0.822 121 A HN 0.449 nan 8.150 nan 0.000 0.443 122 I N -0.100 120.489 120.570 0.032 0.000 2.127 122 I HA -0.303 3.867 4.170 0.000 0.000 0.241 122 I C 2.930 179.068 176.117 0.034 0.000 1.075 122 I CA 1.212 62.530 61.300 0.031 0.000 1.334 122 I CB -0.408 37.609 38.000 0.028 0.000 1.040 122 I HN 0.348 nan 8.210 nan 0.000 0.405 123 A N 0.453 123.294 122.820 0.035 0.000 2.076 123 A HA -0.047 4.273 4.320 0.000 0.000 0.220 123 A C 2.057 179.664 177.584 0.038 0.000 1.160 123 A CA 1.807 53.866 52.037 0.037 0.000 0.653 123 A CB -0.560 18.460 19.000 0.033 0.000 0.801 123 A HN 0.477 nan 8.150 nan 0.000 0.455 124 A N -1.407 121.438 122.820 0.043 0.000 2.574 124 A HA 0.385 4.705 4.320 0.000 0.000 0.283 124 A C 0.670 178.275 177.584 0.035 0.000 1.270 124 A CA 0.119 52.182 52.037 0.043 0.000 0.945 124 A CB -0.332 18.703 19.000 0.059 0.000 1.127 124 A HN 0.388 nan 8.150 nan 0.000 0.522 125 N N -0.062 118.655 118.700 0.028 0.000 2.714 125 N HA -0.143 4.597 4.740 0.000 0.000 0.250 125 N C -0.089 175.435 175.510 0.024 0.000 1.117 125 N CA 1.298 54.357 53.050 0.015 0.000 0.719 125 N CB -1.067 37.420 38.487 0.001 0.000 1.081 125 N HN 0.529 nan 8.380 nan 0.000 0.557 126 S N -1.675 114.055 115.700 0.049 0.000 2.786 126 S HA 0.863 5.333 4.470 0.000 0.000 0.307 126 S C 0.942 175.593 174.600 0.084 0.000 1.121 126 S CA -0.167 58.079 58.200 0.078 0.000 0.975 126 S CB 2.280 65.566 63.200 0.143 0.000 1.220 126 S HN 0.377 nan 8.310 nan 0.000 0.550 127 G N -0.234 108.639 108.800 0.121 0.000 3.122 127 G HA2 0.630 4.590 3.960 0.000 0.000 0.180 127 G HA3 0.630 4.590 3.960 0.000 0.000 0.180 127 G C -0.970 174.003 174.900 0.121 0.000 1.279 127 G CA -0.559 44.598 45.100 0.095 0.000 0.987 127 G HN 0.480 nan 8.290 nan 0.000 0.589 128 I N 0.474 121.086 120.570 0.071 0.000 2.566 128 I HA 0.548 4.718 4.170 0.000 0.000 0.303 128 I C -0.247 175.915 176.117 0.076 0.000 0.983 128 I CA -0.631 60.657 61.300 -0.020 0.000 1.235 128 I CB 0.772 38.746 38.000 -0.043 0.000 1.386 128 I HN 0.694 nan 8.210 nan 0.000 0.494 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758