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 2izn_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 0.000 177.635 177.584 0.086 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 S N 0.222 115.982 115.700 0.101 0.000 2.547 2 S HA 0.594 5.064 4.470 0.000 0.000 0.270 2 S C -0.097 174.598 174.600 0.158 0.000 1.150 2 S CA -0.045 58.243 58.200 0.147 0.000 0.850 2 S CB 1.342 64.645 63.200 0.173 0.000 1.118 2 S HN 1.255 nan 8.310 nan 0.000 0.461 3 N N 0.461 119.287 118.700 0.209 0.000 2.177 3 N HA 0.117 4.857 4.740 0.000 0.000 0.218 3 N C -0.404 175.334 175.510 0.380 0.000 1.182 3 N CA -0.144 53.035 53.050 0.215 0.000 0.882 3 N CB -0.004 38.579 38.487 0.159 0.000 1.052 3 N HN 0.397 nan 8.380 nan 0.000 0.519 4 F N 3.195 123.250 119.950 0.174 0.000 2.640 4 F HA 0.429 4.956 4.527 0.000 0.000 0.331 4 F C 0.057 175.963 175.800 0.177 0.000 1.200 4 F CA -0.883 57.201 58.000 0.140 0.000 1.278 4 F CB -0.693 38.279 39.000 -0.047 0.000 1.571 4 F HN 0.036 nan 8.300 nan 0.000 0.576 5 T N -0.390 114.344 114.554 0.300 0.000 2.910 5 T HA 0.490 4.840 4.350 0.000 0.000 0.287 5 T C -0.336 174.599 174.700 0.392 0.000 1.050 5 T CA -0.989 61.217 62.100 0.176 0.000 1.011 5 T CB 1.661 70.623 68.868 0.157 0.000 1.195 5 T HN 0.467 nan 8.240 nan 0.000 0.540 6 Q N 0.429 120.361 119.800 0.221 0.000 2.368 6 Q HA 0.616 4.956 4.340 0.000 0.000 0.237 6 Q C -0.841 175.317 176.000 0.262 0.000 0.987 6 Q CA -0.876 55.058 55.803 0.218 0.000 0.896 6 Q CB 0.491 29.258 28.738 0.047 0.000 1.241 6 Q HN 0.803 nan 8.270 nan 0.000 0.485 7 F N -3.024 116.907 119.950 -0.032 0.000 2.741 7 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 7 F C -1.749 173.985 175.800 -0.111 0.000 1.149 7 F CA -1.568 56.382 58.000 -0.084 0.000 0.930 7 F CB 0.793 39.712 39.000 -0.135 0.000 1.312 7 F HN 0.280 nan 8.300 nan 0.000 0.450 8 V N 3.325 123.263 119.914 0.039 0.000 2.405 8 V HA 0.099 4.219 4.120 0.000 0.000 0.264 8 V C 0.662 176.729 176.094 -0.045 0.000 1.048 8 V CA -0.081 62.168 62.300 -0.085 0.000 0.966 8 V CB 0.653 32.459 31.823 -0.029 0.000 1.015 8 V HN 0.868 nan 8.190 nan 0.000 0.477 9 L N 6.656 127.725 121.223 -0.257 0.000 2.102 9 L HA 0.225 4.565 4.340 0.000 0.000 0.202 9 L C 0.732 177.541 176.870 -0.103 0.000 1.076 9 L CA 1.746 56.493 54.840 -0.156 0.000 0.761 9 L CB 0.454 42.336 42.059 -0.295 0.000 0.921 9 L HN 0.432 nan 8.230 nan 0.000 0.444 10 V N 1.014 120.819 119.914 -0.182 0.000 2.409 10 V HA 0.346 4.466 4.120 0.000 0.000 0.291 10 V C -1.110 174.921 176.094 -0.104 0.000 1.020 10 V CA -0.902 61.322 62.300 -0.127 0.000 0.848 10 V CB 1.357 33.078 31.823 -0.171 0.000 0.990 10 V HN 0.104 nan 8.190 nan 0.000 0.430 11 D N 4.132 124.498 120.400 -0.057 0.000 2.349 11 D HA 0.300 4.940 4.640 0.000 0.000 0.232 11 D C -0.568 175.711 176.300 -0.035 0.000 1.071 11 D CA -0.313 53.660 54.000 -0.045 0.000 0.832 11 D CB 0.888 41.672 40.800 -0.027 0.000 1.086 11 D HN 0.470 nan 8.370 nan 0.000 0.504 12 N N 3.307 121.984 118.700 -0.039 0.000 2.804 12 N HA 0.383 5.123 4.740 0.000 0.000 0.251 12 N C 0.766 176.261 175.510 -0.025 0.000 1.250 12 N CA -0.162 52.871 53.050 -0.028 0.000 0.820 12 N CB 1.252 39.721 38.487 -0.031 0.000 1.156 12 N HN 0.743 nan 8.380 nan 0.000 0.512 13 G N 1.726 110.514 108.800 -0.020 0.000 2.574 13 G HA2 -0.321 3.639 3.960 0.000 0.000 0.286 13 G HA3 -0.321 3.639 3.960 0.000 0.000 0.286 13 G C 0.607 175.495 174.900 -0.021 0.000 1.212 13 G CA 0.220 45.310 45.100 -0.017 0.000 0.979 13 G HN 0.573 nan 8.290 nan 0.000 0.557 14 G N -0.252 108.535 108.800 -0.021 0.000 3.519 14 G HA2 0.598 4.558 3.960 0.000 0.000 0.269 14 G HA3 0.598 4.558 3.960 0.000 0.000 0.269 14 G C 0.366 175.250 174.900 -0.027 0.000 1.028 14 G CA 1.551 46.637 45.100 -0.023 0.000 0.809 14 G HN 1.865 nan 8.290 nan 0.000 0.521 15 T N -3.788 110.749 114.554 -0.028 0.000 3.109 15 T HA 0.537 4.887 4.350 0.000 0.000 0.311 15 T C 0.604 175.284 174.700 -0.034 0.000 1.011 15 T CA 0.174 62.256 62.100 -0.030 0.000 1.026 15 T CB 1.607 70.461 68.868 -0.022 0.000 1.047 15 T HN 1.202 nan 8.240 nan 0.000 0.448 16 G N 2.165 110.940 108.800 -0.042 0.000 2.179 16 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 16 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 16 G C -0.375 174.483 174.900 -0.071 0.000 0.990 16 G CA -0.324 44.748 45.100 -0.047 0.000 0.646 16 G HN 0.856 nan 8.290 nan 0.000 0.517 17 D N 0.369 120.723 120.400 -0.077 0.000 2.455 17 D HA 0.392 5.032 4.640 0.000 0.000 0.241 17 D C 0.618 176.823 176.300 -0.158 0.000 1.138 17 D CA 0.205 54.142 54.000 -0.105 0.000 0.877 17 D CB 1.660 42.408 40.800 -0.086 0.000 1.187 17 D HN 0.158 nan 8.370 nan 0.000 0.451 18 V N 3.050 122.823 119.914 -0.236 0.000 2.364 18 V HA 0.237 4.357 4.120 0.000 0.000 0.272 18 V C 0.509 176.395 176.094 -0.345 0.000 1.036 18 V CA -0.300 61.779 62.300 -0.369 0.000 0.880 18 V CB 1.334 32.741 31.823 -0.693 0.000 0.991 18 V HN 0.483 nan 8.190 nan 0.000 0.460 19 T N 4.633 119.015 114.554 -0.287 0.000 2.859 19 T HA 0.572 4.922 4.350 0.000 0.000 0.281 19 T C -0.483 174.033 174.700 -0.307 0.000 1.005 19 T CA -0.330 61.599 62.100 -0.284 0.000 1.025 19 T CB 1.973 70.733 68.868 -0.179 0.000 0.977 19 T HN 0.349 nan 8.240 nan 0.000 0.458 20 V N 2.224 121.878 119.914 -0.433 0.000 2.555 20 V HA 0.830 4.950 4.120 0.000 0.000 0.302 20 V C -0.454 175.539 176.094 -0.168 0.000 1.038 20 V CA -0.528 61.574 62.300 -0.329 0.000 0.887 20 V CB 1.530 33.046 31.823 -0.511 0.000 0.991 20 V HN 1.105 nan 8.190 nan 0.000 0.434 21 A N 7.184 130.014 122.820 0.017 0.000 2.380 21 A HA 0.963 5.283 4.320 0.000 0.000 0.315 21 A C -2.915 174.675 177.584 0.009 0.000 1.101 21 A CA -2.037 50.036 52.037 0.061 0.000 0.771 21 A CB 1.787 20.769 19.000 -0.031 0.000 1.287 21 A HN 0.642 nan 8.150 nan 0.000 0.436 22 P HA 0.028 nan 4.420 nan 0.000 0.266 22 P C 0.652 177.750 177.300 -0.337 0.000 1.193 22 P CA 1.014 63.654 63.100 -0.768 0.000 0.770 22 P CB 0.864 31.729 31.700 -1.392 0.000 0.836 23 S N 0.960 116.552 115.700 -0.180 0.000 2.917 23 S HA 0.143 4.613 4.470 0.000 0.000 0.269 23 S C 0.165 174.804 174.600 0.064 0.000 1.072 23 S CA -0.144 58.039 58.200 -0.029 0.000 0.967 23 S CB 0.001 63.205 63.200 0.007 0.000 0.906 23 S HN 0.550 nan 8.310 nan 0.000 0.463 24 N N -0.850 117.934 118.700 0.140 0.000 2.504 24 N HA 0.399 5.139 4.740 0.000 0.000 0.268 24 N C -2.214 173.400 175.510 0.174 0.000 1.184 24 N CA -0.536 52.609 53.050 0.158 0.000 0.875 24 N CB 1.686 40.229 38.487 0.093 0.000 1.630 24 N HN 0.277 nan 8.380 nan 0.000 0.486 25 F N 2.098 122.014 119.950 -0.058 0.000 2.541 25 F HA 0.453 4.980 4.527 -0.000 0.000 0.368 25 F C -0.679 175.037 175.800 -0.141 0.000 1.530 25 F CA -0.518 57.343 58.000 -0.232 0.000 1.102 25 F CB 0.500 39.227 39.000 -0.454 0.000 1.382 25 F HN 0.505 nan 8.300 nan 0.000 0.541 26 A N 1.052 123.967 122.820 0.159 0.000 2.310 26 A HA 0.396 4.716 4.320 0.000 0.000 0.299 26 A C 0.397 178.009 177.584 0.047 0.000 1.147 26 A CA -0.286 51.781 52.037 0.050 0.000 0.818 26 A CB 0.172 19.196 19.000 0.040 0.000 1.096 26 A HN 0.768 nan 8.150 nan 0.000 0.495 27 N N 0.526 119.216 118.700 -0.016 0.000 2.725 27 N HA -0.181 4.559 4.740 0.000 0.000 0.251 27 N C 0.822 176.342 175.510 0.016 0.000 1.031 27 N CA 1.707 54.749 53.050 -0.013 0.000 0.720 27 N CB -1.210 37.282 38.487 0.007 0.000 0.930 27 N HN 2.006 nan 8.380 nan 0.000 0.543 28 G N -2.357 106.445 108.800 0.003 0.000 2.166 28 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 28 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 28 G C 0.021 175.073 174.900 0.253 0.000 0.986 28 G CA 0.442 45.609 45.100 0.111 0.000 0.683 28 G HN 0.534 nan 8.290 nan 0.000 0.527 29 V N 0.854 120.912 119.914 0.239 0.000 2.326 29 V HA 0.739 4.859 4.120 0.000 0.000 0.281 29 V C 0.674 176.759 176.094 -0.014 0.000 1.015 29 V CA -0.485 61.886 62.300 0.119 0.000 0.823 29 V CB 1.231 33.106 31.823 0.087 0.000 1.009 29 V HN 0.968 nan 8.190 nan 0.000 0.436 30 A N 4.374 126.972 122.820 -0.369 0.000 2.363 30 A HA 0.652 4.972 4.320 0.000 0.000 0.270 30 A C 0.006 177.405 177.584 -0.309 0.000 1.121 30 A CA -0.223 51.281 52.037 -0.888 0.000 0.800 30 A CB 0.488 18.656 19.000 -1.387 0.000 1.052 30 A HN 0.864 nan 8.150 nan 0.000 0.493 31 E N 2.537 122.595 120.200 -0.237 0.000 2.248 31 E HA 0.455 4.805 4.350 0.000 0.000 0.267 31 E C -1.615 175.009 176.600 0.039 0.000 0.877 31 E CA -0.560 55.874 56.400 0.057 0.000 0.759 31 E CB 1.201 30.950 29.700 0.082 0.000 1.182 31 E HN 0.749 nan 8.360 nan 0.000 0.418 32 W N 4.991 126.377 121.300 0.144 0.000 2.736 32 W HA 0.524 5.184 4.660 -0.000 0.000 0.335 32 W C -0.625 175.908 176.519 0.022 0.000 1.059 32 W CA -0.784 56.602 57.345 0.068 0.000 1.226 32 W CB 1.802 31.307 29.460 0.075 0.000 1.416 32 W HN 0.381 nan 8.180 nan 0.000 0.505 33 I N 1.977 122.662 120.570 0.192 0.000 2.686 33 I HA 0.145 4.315 4.170 0.000 0.000 0.295 33 I C 0.451 176.599 176.117 0.051 0.000 1.114 33 I CA -0.776 60.591 61.300 0.111 0.000 1.038 33 I CB 1.867 39.913 38.000 0.076 0.000 1.238 33 I HN 0.299 nan 8.210 nan 0.000 0.420 34 S N 3.092 118.821 115.700 0.048 0.000 2.632 34 S HA 0.426 4.896 4.470 0.000 0.000 0.267 34 S C 0.313 174.916 174.600 0.005 0.000 1.276 34 S CA -0.403 57.792 58.200 -0.007 0.000 0.998 34 S CB 1.656 64.858 63.200 0.004 0.000 0.953 34 S HN 0.621 nan 8.310 nan 0.000 0.547 35 S N 1.063 116.751 115.700 -0.020 0.000 2.617 35 S HA 0.363 4.833 4.470 0.000 0.000 0.259 35 S C 0.393 174.992 174.600 -0.001 0.000 1.301 35 S CA -0.130 58.062 58.200 -0.013 0.000 0.984 35 S CB -0.719 62.465 63.200 -0.026 0.000 0.954 35 S HN 0.882 nan 8.310 nan 0.000 0.572 36 N N -0.467 118.231 118.700 -0.004 0.000 6.891 36 N HA -0.180 4.560 4.740 0.000 0.000 0.420 36 N C -0.848 174.663 175.510 0.001 0.000 0.939 36 N CA 0.788 53.836 53.050 -0.003 0.000 1.300 36 N CB -1.232 37.252 38.487 -0.004 0.000 0.824 36 N HN 0.686 nan 8.380 nan 0.000 0.284 37 S N 0.943 116.642 115.700 -0.003 0.000 3.298 37 S HA -0.153 4.317 4.470 0.000 0.000 0.389 37 S C 1.530 176.129 174.600 -0.001 0.000 1.186 37 S CA 0.602 58.800 58.200 -0.004 0.000 1.034 37 S CB 0.518 63.711 63.200 -0.011 0.000 0.735 37 S HN 0.548 nan 8.310 nan 0.000 0.510 38 R N 3.916 124.418 120.500 0.004 0.000 2.159 38 R HA -0.137 4.203 4.340 0.000 0.000 0.237 38 R C 2.239 178.539 176.300 0.000 0.000 1.131 38 R CA 2.165 58.271 56.100 0.009 0.000 0.982 38 R CB -0.923 29.386 30.300 0.014 0.000 0.868 38 R HN 0.737 nan 8.270 nan 0.000 0.453 39 S N -0.641 115.054 115.700 -0.008 0.000 2.419 39 S HA -0.143 4.327 4.470 0.000 0.000 0.233 39 S C 1.313 175.884 174.600 -0.047 0.000 1.016 39 S CA 1.050 59.238 58.200 -0.020 0.000 0.974 39 S CB -0.143 63.046 63.200 -0.018 0.000 0.786 39 S HN 0.578 nan 8.310 nan 0.000 0.492 40 Q N 0.625 120.397 119.800 -0.047 0.000 2.172 40 Q HA 0.538 4.878 4.340 0.000 0.000 0.217 40 Q C 0.163 176.126 176.000 -0.061 0.000 0.832 40 Q CA -0.120 55.636 55.803 -0.079 0.000 1.010 40 Q CB 0.899 29.599 28.738 -0.064 0.000 1.133 40 Q HN 0.634 nan 8.270 nan 0.000 0.489 41 A N 0.332 123.137 122.820 -0.025 0.000 2.322 41 A HA 0.444 4.764 4.320 0.000 0.000 0.269 41 A C -0.975 176.621 177.584 0.020 0.000 1.094 41 A CA -0.299 51.765 52.037 0.046 0.000 0.807 41 A CB 0.289 19.320 19.000 0.052 0.000 1.047 41 A HN 0.184 nan 8.150 nan 0.000 0.487 42 Y N 0.549 120.816 120.300 -0.057 0.000 2.304 42 Y HA 0.470 5.020 4.550 0.000 0.000 0.327 42 Y C 0.692 176.580 175.900 -0.020 0.000 1.209 42 Y CA 0.436 58.502 58.100 -0.057 0.000 1.299 42 Y CB 1.095 39.509 38.460 -0.076 0.000 1.249 42 Y HN 0.677 nan 8.280 nan 0.000 0.519 43 K N 1.626 122.104 120.400 0.130 0.000 2.422 43 K HA 0.796 5.116 4.320 0.000 0.000 0.251 43 K C -2.204 174.496 176.600 0.167 0.000 0.933 43 K CA -0.659 55.712 56.287 0.140 0.000 0.798 43 K CB 1.654 34.216 32.500 0.104 0.000 1.238 43 K HN 0.485 nan 8.250 nan 0.000 0.428 44 V N 2.516 122.576 119.914 0.243 0.000 2.623 44 V HA 0.440 4.560 4.120 0.000 0.000 0.304 44 V C -0.676 175.671 176.094 0.421 0.000 1.054 44 V CA -0.725 61.741 62.300 0.277 0.000 0.882 44 V CB 1.803 33.762 31.823 0.226 0.000 1.002 44 V HN 1.018 nan 8.190 nan 0.000 0.424 45 T N 0.414 115.165 114.554 0.328 0.000 2.907 45 T HA 0.800 5.150 4.350 0.000 0.000 0.292 45 T C -0.848 174.031 174.700 0.300 0.000 1.043 45 T CA -0.783 61.514 62.100 0.328 0.000 1.003 45 T CB 1.896 70.885 68.868 0.202 0.000 1.084 45 T HN 0.959 nan 8.240 nan 0.000 0.483 46 C N 2.281 121.753 119.300 0.286 0.000 2.985 46 C HA 0.911 5.371 4.460 0.000 0.000 0.332 46 C C -0.927 174.150 174.990 0.145 0.000 1.164 46 C CA 0.254 59.415 59.018 0.238 0.000 1.347 46 C CB 0.689 28.626 27.740 0.328 0.000 1.764 46 C HN 1.556 nan 8.230 nan 0.000 0.489 47 S N 3.353 119.134 115.700 0.135 0.000 2.588 47 S HA 0.894 5.364 4.470 0.000 0.000 0.269 47 S C -1.517 173.088 174.600 0.009 0.000 1.157 47 S CA -0.579 57.668 58.200 0.078 0.000 0.824 47 S CB 1.291 64.531 63.200 0.066 0.000 1.126 47 S HN 1.441 nan 8.310 nan 0.000 0.464 48 V N 0.867 120.730 119.914 -0.084 0.000 2.925 48 V HA 0.908 5.028 4.120 0.000 0.000 0.311 48 V C -0.424 175.565 176.094 -0.176 0.000 1.104 48 V CA -0.941 61.188 62.300 -0.285 0.000 0.954 48 V CB 1.665 33.192 31.823 -0.494 0.000 1.022 48 V HN 1.295 nan 8.190 nan 0.000 0.427 49 R N 1.614 122.003 120.500 -0.185 0.000 2.716 49 R HA 0.659 4.999 4.340 0.000 0.000 0.271 49 R C -1.397 174.836 176.300 -0.111 0.000 1.028 49 R CA -1.008 55.024 56.100 -0.113 0.000 0.883 49 R CB 1.869 32.129 30.300 -0.066 0.000 1.250 49 R HN 0.510 nan 8.270 nan 0.000 0.465 50 Q N 1.364 121.115 119.800 -0.081 0.000 2.423 50 Q HA 0.138 4.478 4.340 0.000 0.000 0.235 50 Q C 0.442 176.412 176.000 -0.050 0.000 1.100 50 Q CA 0.256 56.017 55.803 -0.070 0.000 0.908 50 Q CB 1.085 29.786 28.738 -0.062 0.000 1.312 50 Q HN 0.781 nan 8.270 nan 0.000 0.497 51 S N 1.396 117.070 115.700 -0.044 0.000 2.423 51 S HA -0.039 4.431 4.470 0.000 0.000 0.231 51 S C 0.785 175.375 174.600 -0.017 0.000 1.014 51 S CA 0.704 58.889 58.200 -0.025 0.000 0.965 51 S CB -0.126 63.066 63.200 -0.013 0.000 0.785 51 S HN 0.647 nan 8.310 nan 0.000 0.495 52 S N -1.085 114.602 115.700 -0.022 0.000 2.724 52 S HA 0.768 5.238 4.470 0.000 0.000 0.278 52 S C 0.863 175.448 174.600 -0.025 0.000 1.190 52 S CA -0.342 57.849 58.200 -0.015 0.000 0.860 52 S CB 0.625 63.824 63.200 -0.002 0.000 1.206 52 S HN 0.584 nan 8.310 nan 0.000 0.507 53 A N 0.670 123.480 122.820 -0.016 0.000 1.908 53 A HA -0.062 4.258 4.320 0.000 0.000 0.218 53 A C 1.951 179.506 177.584 -0.049 0.000 1.181 53 A CA 1.893 53.916 52.037 -0.023 0.000 0.627 53 A CB -1.028 17.971 19.000 -0.001 0.000 0.818 53 A HN 0.784 nan 8.150 nan 0.000 0.445 54 Q N -0.868 118.911 119.800 -0.035 0.000 2.247 54 Q HA 0.162 4.502 4.340 0.000 0.000 0.211 54 Q C -0.694 175.249 176.000 -0.095 0.000 0.861 54 Q CA -0.168 55.584 55.803 -0.085 0.000 0.949 54 Q CB 0.368 29.129 28.738 0.038 0.000 1.115 54 Q HN 0.529 nan 8.270 nan 0.000 0.507 55 N N 1.036 119.705 118.700 -0.051 0.000 2.272 55 N HA 0.392 5.132 4.740 0.000 0.000 0.305 55 N C -0.905 174.576 175.510 -0.047 0.000 1.103 55 N CA -0.460 52.569 53.050 -0.035 0.000 0.791 55 N CB 1.921 40.409 38.487 0.003 0.000 1.356 55 N HN -0.032 nan 8.380 nan 0.000 0.486 56 R N 0.718 121.192 120.500 -0.042 0.000 2.664 56 R HA 0.440 4.780 4.340 0.000 0.000 0.286 56 R C -0.474 175.795 176.300 -0.052 0.000 0.967 56 R CA -0.680 55.373 56.100 -0.079 0.000 0.933 56 R CB 2.143 32.381 30.300 -0.103 0.000 1.146 56 R HN 0.445 nan 8.270 nan 0.000 0.468 57 K N 2.546 122.881 120.400 -0.108 0.000 2.541 57 K HA 0.274 4.594 4.320 0.000 0.000 0.250 57 K C -1.564 174.985 176.600 -0.085 0.000 0.950 57 K CA -0.526 55.743 56.287 -0.030 0.000 0.805 57 K CB 1.001 33.499 32.500 -0.002 0.000 1.166 57 K HN 0.392 nan 8.250 nan 0.000 0.430 58 Y N 1.218 121.529 120.300 0.019 0.000 2.310 58 Y HA 0.283 4.833 4.550 0.000 0.000 0.326 58 Y C 0.297 176.216 175.900 0.031 0.000 1.151 58 Y CA -0.162 57.954 58.100 0.026 0.000 1.195 58 Y CB 2.143 40.616 38.460 0.022 0.000 1.210 58 Y HN 0.386 nan 8.280 nan 0.000 0.483 59 T N 5.255 119.920 114.554 0.184 0.000 2.934 59 T HA 0.458 4.808 4.350 0.000 0.000 0.328 59 T C -0.688 174.098 174.700 0.143 0.000 1.068 59 T CA -0.543 61.636 62.100 0.132 0.000 1.018 59 T CB 0.002 68.924 68.868 0.090 0.000 1.009 59 T HN 0.233 nan 8.240 nan 0.000 0.471 60 I N 2.928 123.575 120.570 0.129 0.000 2.437 60 I HA 0.577 4.747 4.170 0.000 0.000 0.298 60 I C 0.233 176.417 176.117 0.112 0.000 0.984 60 I CA -0.943 60.428 61.300 0.119 0.000 1.214 60 I CB 1.480 39.526 38.000 0.077 0.000 1.365 60 I HN 0.444 nan 8.210 nan 0.000 0.469 61 K N 4.051 124.528 120.400 0.129 0.000 2.501 61 K HA 0.733 5.053 4.320 0.000 0.000 0.252 61 K C -1.526 175.156 176.600 0.136 0.000 0.934 61 K CA -0.619 55.748 56.287 0.133 0.000 0.797 61 K CB 3.186 35.774 32.500 0.146 0.000 1.270 61 K HN 0.298 nan 8.250 nan 0.000 0.431 62 V N 1.856 121.841 119.914 0.119 0.000 2.876 62 V HA 0.391 4.511 4.120 0.000 0.000 0.312 62 V C -0.921 175.202 176.094 0.047 0.000 1.085 62 V CA -0.859 61.499 62.300 0.097 0.000 0.945 62 V CB 2.197 34.072 31.823 0.087 0.000 1.017 62 V HN 0.738 nan 8.190 nan 0.000 0.428 63 E N 2.012 122.207 120.200 -0.008 0.000 2.218 63 E HA 0.571 4.921 4.350 0.000 0.000 0.263 63 E C -1.599 174.857 176.600 -0.241 0.000 0.879 63 E CA -0.502 55.787 56.400 -0.184 0.000 0.762 63 E CB 2.544 32.129 29.700 -0.192 0.000 1.166 63 E HN 0.433 nan 8.360 nan 0.000 0.415 64 V N 5.466 125.198 119.914 -0.302 0.000 2.347 64 V HA 0.379 4.499 4.120 0.000 0.000 0.280 64 V C -2.072 173.729 176.094 -0.489 0.000 1.021 64 V CA -1.649 60.391 62.300 -0.433 0.000 0.847 64 V CB 1.193 32.923 31.823 -0.154 0.000 0.990 64 V HN 0.558 nan 8.190 nan 0.000 0.444 65 P HA 0.410 nan 4.420 nan 0.000 0.285 65 P C -1.298 175.630 177.300 -0.620 0.000 1.269 65 P CA -0.977 61.786 63.100 -0.563 0.000 0.844 65 P CB 1.949 33.352 31.700 -0.495 0.000 1.094 66 K N 2.328 122.247 120.400 -0.802 0.000 2.354 66 K HA 0.275 4.595 4.320 0.000 0.000 0.257 66 K C -0.919 175.329 176.600 -0.585 0.000 1.062 66 K CA -0.783 54.923 56.287 -0.969 0.000 0.971 66 K CB -0.644 30.581 32.500 -2.125 0.000 1.305 66 K HN 0.117 nan 8.250 nan 0.000 0.449 67 V N 3.596 123.293 119.914 -0.362 0.000 2.557 67 V HA 0.375 4.495 4.120 0.000 0.000 0.301 67 V C 0.369 176.351 176.094 -0.187 0.000 1.026 67 V CA 0.792 62.958 62.300 -0.224 0.000 1.137 67 V CB 0.074 31.817 31.823 -0.134 0.000 0.917 67 V HN 0.890 nan 8.190 nan 0.000 0.484 68 A N 4.429 127.160 122.820 -0.148 0.000 2.602 68 A HA 0.800 5.120 4.320 0.000 0.000 0.290 68 A C -0.464 177.079 177.584 -0.068 0.000 1.114 68 A CA -0.637 51.339 52.037 -0.102 0.000 0.683 68 A CB 1.862 20.796 19.000 -0.111 0.000 1.281 68 A HN 0.580 nan 8.150 nan 0.000 0.416 69 T N 1.520 116.048 114.554 -0.044 0.000 2.794 69 T HA 0.522 4.872 4.350 0.000 0.000 0.280 69 T C -0.312 174.376 174.700 -0.020 0.000 0.987 69 T CA -0.164 61.918 62.100 -0.030 0.000 0.993 69 T CB 1.157 70.012 68.868 -0.021 0.000 0.939 69 T HN 0.627 nan 8.240 nan 0.000 0.449 70 Q N 2.046 121.836 119.800 -0.016 0.000 2.256 70 Q HA 0.508 4.848 4.340 0.000 0.000 0.257 70 Q C -1.163 174.835 176.000 -0.004 0.000 0.936 70 Q CA -0.477 55.322 55.803 -0.007 0.000 0.903 70 Q CB 0.957 29.692 28.738 -0.005 0.000 1.263 70 Q HN 0.565 nan 8.270 nan 0.000 0.440 71 T N 2.919 117.473 114.554 0.000 0.000 2.840 71 T HA 0.506 4.856 4.350 0.000 0.000 0.287 71 T C -1.282 173.420 174.700 0.003 0.000 0.991 71 T CA -0.459 61.641 62.100 0.001 0.000 0.964 71 T CB 1.284 70.153 68.868 0.001 0.000 0.954 71 T HN 0.379 nan 8.240 nan 0.000 0.438 72 V N 2.183 122.099 119.914 0.003 0.000 2.567 72 V HA 0.646 4.766 4.120 0.000 0.000 0.298 72 V C 0.880 176.976 176.094 0.004 0.000 1.047 72 V CA -0.313 61.990 62.300 0.004 0.000 0.880 72 V CB 1.425 33.251 31.823 0.005 0.000 1.009 72 V HN 1.176 nan 8.190 nan 0.000 0.429 73 G N 3.359 112.161 108.800 0.004 0.000 2.179 73 G HA2 0.034 3.994 3.960 0.000 0.000 0.257 73 G HA3 0.034 3.994 3.960 0.000 0.000 0.257 73 G C 1.232 176.133 174.900 0.002 0.000 1.010 73 G CA 0.944 46.046 45.100 0.003 0.000 0.736 73 G HN 2.436 nan 8.290 nan 0.000 0.513 74 G N -3.064 105.737 108.800 0.002 0.000 2.176 74 G HA2 -0.033 3.927 3.960 0.000 0.000 0.253 74 G HA3 -0.033 3.927 3.960 0.000 0.000 0.253 74 G C 0.351 175.251 174.900 0.001 0.000 0.979 74 G CA 0.522 45.623 45.100 0.001 0.000 0.641 74 G HN 1.687 nan 8.290 nan 0.000 0.530 75 V N 2.381 122.296 119.914 0.001 0.000 2.333 75 V HA 0.509 4.629 4.120 0.000 0.000 0.274 75 V C 0.403 176.496 176.094 -0.001 0.000 1.028 75 V CA -0.239 62.061 62.300 -0.000 0.000 0.851 75 V CB 1.260 33.084 31.823 0.001 0.000 1.000 75 V HN 0.536 nan 8.190 nan 0.000 0.456 76 E N 6.413 126.612 120.200 -0.002 0.000 2.175 76 E HA 0.748 5.098 4.350 0.000 0.000 0.278 76 E C -1.367 175.229 176.600 -0.006 0.000 0.969 76 E CA -0.784 55.613 56.400 -0.004 0.000 0.796 76 E CB 2.104 31.801 29.700 -0.005 0.000 1.104 76 E HN 0.507 nan 8.360 nan 0.000 0.395 77 L N 2.809 124.027 121.223 -0.008 0.000 2.341 77 L HA 0.506 4.846 4.340 0.000 0.000 0.267 77 L C -2.450 174.411 176.870 -0.016 0.000 1.009 77 L CA -2.758 52.077 54.840 -0.010 0.000 0.819 77 L CB 2.334 44.389 42.059 -0.007 0.000 1.323 77 L HN 0.445 nan 8.230 nan 0.000 0.425 78 P HA 0.239 nan 4.420 nan 0.000 0.287 78 P C -0.945 176.335 177.300 -0.033 0.000 1.294 78 P CA -0.241 62.842 63.100 -0.027 0.000 0.776 78 P CB 1.241 32.927 31.700 -0.024 0.000 0.889 79 V N 0.418 120.304 119.914 -0.047 0.000 3.084 79 V HA 0.972 5.092 4.120 0.000 0.000 0.311 79 V C -1.171 174.867 176.094 -0.094 0.000 1.311 79 V CA -1.681 60.587 62.300 -0.054 0.000 1.062 79 V CB 1.573 33.374 31.823 -0.037 0.000 1.113 79 V HN 0.403 nan 8.190 nan 0.000 0.468 80 A N -0.423 122.334 122.820 -0.106 0.000 2.304 80 A HA 0.879 5.199 4.320 0.000 0.000 0.314 80 A C 0.945 178.429 177.584 -0.167 0.000 1.187 80 A CA -0.078 51.848 52.037 -0.186 0.000 0.810 80 A CB 1.188 20.076 19.000 -0.187 0.000 1.183 80 A HN 2.096 nan 8.150 nan 0.000 0.487 81 A N 3.131 125.793 122.820 -0.264 0.000 1.940 81 A HA 0.211 4.531 4.320 0.000 0.000 0.219 81 A C 0.850 178.435 177.584 0.002 0.000 1.176 81 A CA 1.713 53.657 52.037 -0.156 0.000 0.631 81 A CB -0.376 18.488 19.000 -0.228 0.000 0.814 81 A HN 1.468 nan 8.150 nan 0.000 0.446 82 W N -3.867 117.417 121.300 -0.026 0.000 2.881 82 W HA 0.705 5.365 4.660 -0.000 0.000 0.380 82 W C -1.181 175.294 176.519 -0.073 0.000 1.170 82 W CA -1.133 56.203 57.345 -0.015 0.000 1.171 82 W CB 0.370 29.831 29.460 0.003 0.000 1.464 82 W HN -0.085 nan 8.180 nan 0.000 0.574 83 R N 0.648 121.368 120.500 0.367 0.000 2.698 83 R HA 0.545 4.885 4.340 0.000 0.000 0.275 83 R C -0.869 175.447 176.300 0.027 0.000 1.001 83 R CA -0.873 55.232 56.100 0.008 0.000 0.896 83 R CB 2.641 32.695 30.300 -0.410 0.000 1.218 83 R HN 0.361 nan 8.270 nan 0.000 0.462 84 S N 1.382 117.033 115.700 -0.082 0.000 2.508 84 S HA 0.464 4.934 4.470 0.000 0.000 0.284 84 S C -1.316 173.139 174.600 -0.242 0.000 1.192 84 S CA -0.382 57.812 58.200 -0.011 0.000 1.070 84 S CB 0.511 63.752 63.200 0.067 0.000 1.004 84 S HN 0.300 nan 8.310 nan 0.000 0.493 85 Y N 2.022 122.363 120.300 0.067 0.000 2.341 85 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 85 Y C -0.329 175.601 175.900 0.050 0.000 0.965 85 Y CA -0.979 57.154 58.100 0.055 0.000 1.108 85 Y CB 1.150 39.639 38.460 0.049 0.000 1.180 85 Y HN 0.442 nan 8.280 nan 0.000 0.458 86 L N 5.294 126.617 121.223 0.167 0.000 2.298 86 L HA 0.596 4.936 4.340 0.000 0.000 0.284 86 L C -1.394 175.549 176.870 0.123 0.000 1.013 86 L CA -0.600 54.312 54.840 0.121 0.000 0.824 86 L CB 0.645 42.755 42.059 0.084 0.000 1.221 86 L HN 0.549 nan 8.230 nan 0.000 0.418 87 N N 7.271 126.034 118.700 0.105 0.000 2.399 87 N HA 0.597 5.337 4.740 0.000 0.000 0.280 87 N C -1.070 174.483 175.510 0.071 0.000 1.008 87 N CA -0.299 52.806 53.050 0.092 0.000 0.894 87 N CB 1.904 40.440 38.487 0.083 0.000 1.273 87 N HN 0.741 nan 8.380 nan 0.000 0.486 88 M N -0.578 119.065 119.600 0.070 0.000 2.457 88 M HA 0.606 5.086 4.480 0.000 0.000 0.300 88 M C -1.053 175.289 176.300 0.069 0.000 1.141 88 M CA -0.671 54.665 55.300 0.059 0.000 0.901 88 M CB 2.866 35.493 32.600 0.045 0.000 1.687 88 M HN 0.041 nan 8.290 nan 0.000 0.449 89 E N 2.749 122.987 120.200 0.064 0.000 2.199 89 E HA 0.574 4.924 4.350 0.000 0.000 0.265 89 E C -1.851 174.797 176.600 0.079 0.000 0.882 89 E CA -0.934 55.513 56.400 0.079 0.000 0.759 89 E CB 3.223 32.962 29.700 0.064 0.000 1.148 89 E HN 0.625 nan 8.360 nan 0.000 0.412 90 L N 2.454 123.748 121.223 0.119 0.000 2.319 90 L HA 0.370 4.710 4.340 0.000 0.000 0.281 90 L C -0.833 176.133 176.870 0.159 0.000 1.005 90 L CA -0.106 54.801 54.840 0.111 0.000 0.828 90 L CB 1.760 43.861 42.059 0.070 0.000 1.227 90 L HN 0.343 nan 8.230 nan 0.000 0.415 91 T N 6.777 121.394 114.554 0.105 0.000 2.767 91 T HA 0.653 5.003 4.350 0.000 0.000 0.284 91 T C -0.223 174.534 174.700 0.095 0.000 0.973 91 T CA -0.014 62.144 62.100 0.096 0.000 0.996 91 T CB 0.504 69.409 68.868 0.062 0.000 0.927 91 T HN 0.429 nan 8.240 nan 0.000 0.456 92 I N 5.322 125.955 120.570 0.106 0.000 2.478 92 I HA 0.328 4.498 4.170 0.000 0.000 0.287 92 I C -2.493 173.658 176.117 0.057 0.000 1.042 92 I CA -2.696 58.660 61.300 0.094 0.000 1.067 92 I CB 2.436 40.515 38.000 0.131 0.000 1.233 92 I HN 0.318 nan 8.210 nan 0.000 0.431 93 P HA 0.079 nan 4.420 nan 0.000 0.268 93 P C 1.073 178.325 177.300 -0.080 0.000 1.208 93 P CA -0.165 62.955 63.100 0.033 0.000 0.777 93 P CB 0.578 32.397 31.700 0.199 0.000 0.875 94 I N -2.350 118.027 120.570 -0.322 0.000 3.334 94 I HA -0.048 4.122 4.170 0.000 0.000 0.282 94 I C 0.560 176.429 176.117 -0.413 0.000 1.313 94 I CA 1.125 62.197 61.300 -0.380 0.000 1.396 94 I CB -0.774 36.954 38.000 -0.454 0.000 1.054 94 I HN 0.129 nan 8.210 nan 0.000 0.495 95 F N 2.185 122.146 119.950 0.018 0.000 2.789 95 F HA 0.419 4.946 4.527 -0.000 0.000 0.300 95 F C 1.809 177.619 175.800 0.017 0.000 1.132 95 F CA -0.155 57.854 58.000 0.015 0.000 1.404 95 F CB -0.225 38.782 39.000 0.012 0.000 1.114 95 F HN 0.037 nan 8.300 nan 0.000 0.584 96 A N 1.300 124.202 122.820 0.135 0.000 2.492 96 A HA 0.383 4.703 4.320 0.000 0.000 0.254 96 A C 0.748 178.373 177.584 0.068 0.000 1.091 96 A CA -0.073 52.023 52.037 0.098 0.000 0.768 96 A CB -0.337 18.709 19.000 0.076 0.000 1.028 96 A HN 0.299 nan 8.150 nan 0.000 0.498 97 T N 0.705 115.296 114.554 0.063 0.000 2.810 97 T HA 0.208 4.558 4.350 0.000 0.000 0.277 97 T C 0.962 175.683 174.700 0.035 0.000 0.973 97 T CA -0.164 61.963 62.100 0.046 0.000 0.949 97 T CB 0.334 69.228 68.868 0.043 0.000 1.075 97 T HN 0.471 nan 8.240 nan 0.000 0.537 98 N N 0.131 118.847 118.700 0.028 0.000 2.244 98 N HA -0.028 4.712 4.740 0.000 0.000 0.183 98 N C 2.103 177.621 175.510 0.015 0.000 1.016 98 N CA 1.106 54.169 53.050 0.021 0.000 0.866 98 N CB -0.548 37.949 38.487 0.018 0.000 0.980 98 N HN 0.570 nan 8.380 nan 0.000 0.430 99 S N 0.444 116.154 115.700 0.016 0.000 2.368 99 S HA -0.078 4.392 4.470 0.000 0.000 0.224 99 S C 1.138 175.745 174.600 0.012 0.000 1.029 99 S CA 0.925 59.132 58.200 0.012 0.000 0.988 99 S CB -0.189 63.019 63.200 0.013 0.000 0.838 99 S HN 0.353 nan 8.310 nan 0.000 0.462 100 D N 1.019 121.432 120.400 0.021 0.000 2.144 100 D HA -0.054 4.586 4.640 0.000 0.000 0.199 100 D C 2.007 178.316 176.300 0.015 0.000 0.984 100 D CA 0.831 54.845 54.000 0.023 0.000 0.834 100 D CB -0.478 40.347 40.800 0.040 0.000 0.955 100 D HN 0.364 nan 8.370 nan 0.000 0.465 101 C N 0.882 120.190 119.300 0.014 0.000 2.435 101 C HA -0.042 4.418 4.460 0.000 0.000 0.279 101 C C 2.553 177.531 174.990 -0.021 0.000 1.321 101 C CA 0.207 59.224 59.018 -0.001 0.000 1.752 101 C CB -0.726 27.017 27.740 0.006 0.000 1.959 101 C HN 0.396 nan 8.230 nan 0.000 0.500 102 E N 0.388 120.580 120.200 -0.014 0.000 2.150 102 E HA -0.200 4.150 4.350 0.000 0.000 0.193 102 E C 1.968 178.555 176.600 -0.022 0.000 0.985 102 E CA 0.813 57.200 56.400 -0.022 0.000 0.814 102 E CB -0.178 29.514 29.700 -0.014 0.000 0.752 102 E HN 0.495 nan 8.360 nan 0.000 0.466 103 L N 0.838 122.053 121.223 -0.013 0.000 2.056 103 L HA -0.130 4.210 4.340 0.000 0.000 0.207 103 L C 2.027 178.886 176.870 -0.018 0.000 1.078 103 L CA 1.368 56.201 54.840 -0.012 0.000 0.749 103 L CB -0.113 41.944 42.059 -0.003 0.000 0.901 103 L HN 0.110 nan 8.230 nan 0.000 0.433 104 I N -1.723 118.836 120.570 -0.019 0.000 2.286 104 I HA -0.282 3.888 4.170 0.000 0.000 0.248 104 I C 2.214 178.304 176.117 -0.045 0.000 1.115 104 I CA 0.959 62.242 61.300 -0.027 0.000 1.392 104 I CB -0.294 37.690 38.000 -0.027 0.000 1.065 104 I HN 0.071 nan 8.210 nan 0.000 0.418 105 V N 0.683 120.564 119.914 -0.055 0.000 2.453 105 V HA -0.213 3.907 4.120 0.000 0.000 0.247 105 V C 2.336 178.399 176.094 -0.051 0.000 1.048 105 V CA 1.590 63.849 62.300 -0.069 0.000 1.049 105 V CB -0.589 31.186 31.823 -0.079 0.000 0.672 105 V HN 0.375 nan 8.190 nan 0.000 0.457 106 K N 0.438 120.814 120.400 -0.039 0.000 2.148 106 K HA -0.079 4.241 4.320 0.000 0.000 0.204 106 K C 2.270 178.853 176.600 -0.027 0.000 1.050 106 K CA 1.326 57.594 56.287 -0.031 0.000 0.942 106 K CB -0.319 32.166 32.500 -0.023 0.000 0.724 106 K HN 0.474 nan 8.250 nan 0.000 0.446 107 A N 1.414 124.218 122.820 -0.026 0.000 1.898 107 A HA -0.132 4.188 4.320 0.000 0.000 0.216 107 A C 2.126 179.695 177.584 -0.024 0.000 1.181 107 A CA 1.322 53.347 52.037 -0.021 0.000 0.620 107 A CB -0.376 18.613 19.000 -0.017 0.000 0.819 107 A HN 0.162 nan 8.150 nan 0.000 0.442 108 M N -0.910 118.671 119.600 -0.032 0.000 2.175 108 M HA -0.192 4.288 4.480 0.000 0.000 0.264 108 M C 2.385 178.666 176.300 -0.032 0.000 1.063 108 M CA 1.492 56.772 55.300 -0.034 0.000 1.119 108 M CB -0.402 32.169 32.600 -0.048 0.000 1.377 108 M HN 0.496 nan 8.290 nan 0.000 0.415 109 Q N -0.222 119.557 119.800 -0.035 0.000 2.119 109 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 109 Q C 2.242 178.228 176.000 -0.023 0.000 0.972 109 Q CA 1.371 57.155 55.803 -0.032 0.000 0.847 109 Q CB -0.369 28.348 28.738 -0.035 0.000 0.903 109 Q HN 0.661 nan 8.270 nan 0.000 0.433 110 G N 1.281 110.068 108.800 -0.022 0.000 2.408 110 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 110 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 110 G C 1.421 176.312 174.900 -0.016 0.000 1.150 110 G CA 0.502 45.592 45.100 -0.018 0.000 0.776 110 G HN 0.258 nan 8.290 nan 0.000 0.542 111 L N 0.109 121.322 121.223 -0.016 0.000 2.081 111 L HA 0.056 4.396 4.340 0.000 0.000 0.212 111 L C 2.118 178.981 176.870 -0.011 0.000 1.080 111 L CA 1.567 56.399 54.840 -0.014 0.000 0.754 111 L CB -0.091 41.961 42.059 -0.012 0.000 0.893 111 L HN 0.203 nan 8.230 nan 0.000 0.433 112 L N -0.974 120.243 121.223 -0.011 0.000 2.667 112 L HA 0.152 4.492 4.340 0.000 0.000 0.232 112 L C 0.876 177.742 176.870 -0.007 0.000 1.138 112 L CA -0.287 54.548 54.840 -0.007 0.000 0.921 112 L CB -0.314 41.742 42.059 -0.006 0.000 1.180 112 L HN 0.089 nan 8.230 nan 0.000 0.487 113 K N 1.267 121.661 120.400 -0.010 0.000 2.414 113 K HA -0.020 4.300 4.320 0.000 0.000 0.272 113 K C -0.204 176.392 176.600 -0.006 0.000 0.993 113 K CA -0.353 55.929 56.287 -0.009 0.000 0.964 113 K CB 0.573 33.067 32.500 -0.011 0.000 0.925 113 K HN -0.073 nan 8.250 nan 0.000 0.487 114 D N 1.894 122.292 120.400 -0.004 0.000 2.525 114 D HA 0.036 4.676 4.640 0.000 0.000 0.235 114 D C 1.079 177.378 176.300 -0.003 0.000 1.137 114 D CA 1.782 55.781 54.000 -0.001 0.000 0.868 114 D CB 0.859 41.660 40.800 0.000 0.000 1.180 114 D HN 0.827 nan 8.370 nan 0.000 0.465 115 G N 2.618 111.417 108.800 -0.001 0.000 2.268 115 G HA2 -0.277 3.683 3.960 0.000 0.000 0.240 115 G HA3 -0.277 3.683 3.960 0.000 0.000 0.240 115 G C 0.601 175.495 174.900 -0.011 0.000 1.010 115 G CA -0.202 44.896 45.100 -0.004 0.000 0.618 115 G HN 0.522 nan 8.290 nan 0.000 0.516 116 N N 1.692 120.384 118.700 -0.013 0.000 2.467 116 N HA 0.429 5.169 4.740 0.000 0.000 0.262 116 N C -0.937 174.557 175.510 -0.028 0.000 1.234 116 N CA -1.317 51.720 53.050 -0.021 0.000 0.952 116 N CB 0.865 39.342 38.487 -0.018 0.000 1.158 116 N HN 0.025 nan 8.380 nan 0.000 0.463 117 P HA -0.192 nan 4.420 nan 0.000 0.216 117 P C 1.310 178.583 177.300 -0.045 0.000 1.167 117 P CA 1.496 64.559 63.100 -0.062 0.000 0.933 117 P CB 0.193 31.851 31.700 -0.071 0.000 0.793 118 I N -0.459 120.093 120.570 -0.029 0.000 2.179 118 I HA -0.146 4.024 4.170 0.000 0.000 0.242 118 I C -0.408 175.707 176.117 -0.003 0.000 1.088 118 I CA 1.797 63.088 61.300 -0.015 0.000 1.357 118 I CB -1.998 35.996 38.000 -0.010 0.000 1.051 118 I HN 0.116 nan 8.210 nan 0.000 0.409 119 P HA -0.061 nan 4.420 nan 0.000 0.221 119 P C 1.575 178.883 177.300 0.013 0.000 1.150 119 P CA 1.333 64.438 63.100 0.008 0.000 0.800 119 P CB 0.063 31.766 31.700 0.005 0.000 0.787 120 S N 0.323 116.028 115.700 0.007 0.000 2.383 120 S HA -0.020 4.450 4.470 0.000 0.000 0.227 120 S C 2.223 176.843 174.600 0.034 0.000 1.026 120 S CA 1.193 59.403 58.200 0.017 0.000 0.981 120 S CB -0.810 62.394 63.200 0.006 0.000 0.818 120 S HN 0.193 nan 8.310 nan 0.000 0.472 121 A N 1.786 124.621 122.820 0.025 0.000 1.855 121 A HA -0.014 4.306 4.320 0.000 0.000 0.215 121 A C 2.054 179.667 177.584 0.048 0.000 1.191 121 A CA 1.130 53.197 52.037 0.050 0.000 0.613 121 A CB -0.758 18.259 19.000 0.030 0.000 0.829 121 A HN 0.451 nan 8.150 nan 0.000 0.442 122 I N 0.034 120.624 120.570 0.033 0.000 2.127 122 I HA -0.312 3.858 4.170 0.000 0.000 0.241 122 I C 2.849 178.987 176.117 0.035 0.000 1.075 122 I CA 1.286 62.605 61.300 0.032 0.000 1.334 122 I CB -0.420 37.597 38.000 0.029 0.000 1.040 122 I HN 0.340 nan 8.210 nan 0.000 0.405 123 A N 0.361 123.202 122.820 0.036 0.000 2.186 123 A HA 0.049 4.369 4.320 0.000 0.000 0.219 123 A C 1.937 179.544 177.584 0.039 0.000 1.159 123 A CA 1.656 53.716 52.037 0.037 0.000 0.680 123 A CB -0.541 18.479 19.000 0.034 0.000 0.787 123 A HN 0.490 nan 8.150 nan 0.000 0.467 124 A N -1.361 121.485 122.820 0.043 0.000 2.606 124 A HA 0.401 4.721 4.320 0.000 0.000 0.290 124 A C 0.641 178.246 177.584 0.035 0.000 1.174 124 A CA 0.119 52.182 52.037 0.043 0.000 0.958 124 A CB -0.193 18.843 19.000 0.061 0.000 1.194 124 A HN 0.335 nan 8.150 nan 0.000 0.526 125 N N 0.001 118.717 118.700 0.027 0.000 2.708 125 N HA -0.143 4.597 4.740 0.000 0.000 0.251 125 N C -0.037 175.487 175.510 0.023 0.000 1.123 125 N CA 1.330 54.389 53.050 0.013 0.000 0.739 125 N CB -1.109 37.378 38.487 -0.001 0.000 1.113 125 N HN 0.532 nan 8.380 nan 0.000 0.561 126 S N -1.558 114.172 115.700 0.050 0.000 2.766 126 S HA 0.855 5.325 4.470 0.000 0.000 0.307 126 S C 0.945 175.598 174.600 0.089 0.000 1.121 126 S CA -0.165 58.084 58.200 0.081 0.000 0.980 126 S CB 2.285 65.575 63.200 0.151 0.000 1.159 126 S HN 0.384 nan 8.310 nan 0.000 0.546 127 G N -0.258 108.618 108.800 0.126 0.000 3.119 127 G HA2 0.629 4.589 3.960 0.000 0.000 0.206 127 G HA3 0.629 4.589 3.960 0.000 0.000 0.206 127 G C -0.885 174.094 174.900 0.131 0.000 1.313 127 G CA -0.627 44.533 45.100 0.099 0.000 1.010 127 G HN 0.488 nan 8.290 nan 0.000 0.578 128 I N 0.443 121.056 120.570 0.072 0.000 2.612 128 I HA 0.502 4.672 4.170 0.000 0.000 0.295 128 I C -0.127 176.040 176.117 0.083 0.000 1.011 128 I CA -0.470 60.822 61.300 -0.013 0.000 1.326 128 I CB 0.656 38.633 38.000 -0.038 0.000 1.427 128 I HN 0.687 nan 8.210 nan 0.000 0.537 129 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