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 1zdh_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 0.049 0.000 0.831 2 S N 0.215 115.971 115.700 0.092 0.000 2.537 2 S HA 0.537 5.007 4.470 0.000 0.000 0.271 2 S C -0.178 174.508 174.600 0.142 0.000 1.148 2 S CA -0.140 58.139 58.200 0.132 0.000 0.868 2 S CB 1.466 64.759 63.200 0.155 0.000 1.115 2 S HN 1.210 nan 8.310 nan 0.000 0.461 3 N N 0.317 119.127 118.700 0.183 0.000 2.177 3 N HA 0.121 4.861 4.740 0.000 0.000 0.218 3 N C -0.413 175.310 175.510 0.355 0.000 1.182 3 N CA -0.179 52.988 53.050 0.194 0.000 0.882 3 N CB -0.009 38.561 38.487 0.139 0.000 1.052 3 N HN 0.412 nan 8.380 nan 0.000 0.519 4 F N 3.252 123.272 119.950 0.117 0.000 2.606 4 F HA 0.412 4.939 4.527 0.000 0.000 0.347 4 F C 0.072 175.948 175.800 0.126 0.000 1.207 4 F CA -0.894 57.137 58.000 0.050 0.000 1.306 4 F CB -0.798 38.104 39.000 -0.162 0.000 1.657 4 F HN 0.039 nan 8.300 nan 0.000 0.606 5 T N -0.146 114.590 114.554 0.305 0.000 2.858 5 T HA 0.462 4.812 4.350 0.000 0.000 0.285 5 T C -0.390 174.559 174.700 0.415 0.000 1.052 5 T CA -1.052 61.159 62.100 0.185 0.000 1.009 5 T CB 1.685 70.647 68.868 0.157 0.000 1.241 5 T HN 0.440 nan 8.240 nan 0.000 0.542 6 Q N 0.343 120.287 119.800 0.239 0.000 2.312 6 Q HA 0.612 4.952 4.340 0.000 0.000 0.236 6 Q C -1.055 175.116 176.000 0.285 0.000 0.965 6 Q CA -0.886 55.063 55.803 0.244 0.000 0.894 6 Q CB 0.598 29.376 28.738 0.067 0.000 1.225 6 Q HN 0.775 nan 8.270 nan 0.000 0.478 7 F N -2.477 117.448 119.950 -0.042 0.000 2.713 7 F HA 0.564 5.091 4.527 -0.000 0.000 0.311 7 F C -1.715 174.014 175.800 -0.118 0.000 1.141 7 F CA -1.541 56.403 58.000 -0.092 0.000 0.939 7 F CB 0.765 39.677 39.000 -0.147 0.000 1.325 7 F HN 0.260 nan 8.300 nan 0.000 0.453 8 V N 3.378 123.297 119.914 0.008 0.000 2.389 8 V HA 0.114 4.234 4.120 0.000 0.000 0.264 8 V C 0.710 176.745 176.094 -0.099 0.000 1.049 8 V CA -0.171 62.060 62.300 -0.116 0.000 0.932 8 V CB 0.666 32.458 31.823 -0.051 0.000 1.011 8 V HN 0.888 nan 8.190 nan 0.000 0.475 9 L N 6.650 127.691 121.223 -0.303 0.000 2.068 9 L HA 0.187 4.527 4.340 0.000 0.000 0.204 9 L C 0.784 177.577 176.870 -0.129 0.000 1.076 9 L CA 1.858 56.569 54.840 -0.215 0.000 0.753 9 L CB 0.383 42.227 42.059 -0.359 0.000 0.910 9 L HN 0.436 nan 8.230 nan 0.000 0.439 10 V N 1.325 121.120 119.914 -0.198 0.000 2.378 10 V HA 0.301 4.421 4.120 0.000 0.000 0.288 10 V C -0.870 175.160 176.094 -0.107 0.000 1.016 10 V CA -0.983 61.239 62.300 -0.130 0.000 0.840 10 V CB 1.235 32.962 31.823 -0.160 0.000 0.994 10 V HN 0.133 nan 8.190 nan 0.000 0.431 11 D N 4.397 124.761 120.400 -0.060 0.000 2.359 11 D HA 0.193 4.833 4.640 0.000 0.000 0.230 11 D C -0.425 175.853 176.300 -0.037 0.000 1.118 11 D CA -0.214 53.758 54.000 -0.047 0.000 0.844 11 D CB 0.885 41.668 40.800 -0.028 0.000 1.059 11 D HN 0.445 nan 8.370 nan 0.000 0.493 12 N N 3.174 121.849 118.700 -0.041 0.000 2.990 12 N HA 0.317 5.057 4.740 0.000 0.000 0.288 12 N C 0.791 176.287 175.510 -0.025 0.000 1.624 12 N CA -0.069 52.963 53.050 -0.029 0.000 0.961 12 N CB 0.953 39.420 38.487 -0.033 0.000 1.259 12 N HN 0.768 nan 8.380 nan 0.000 0.489 13 G N 1.111 109.899 108.800 -0.020 0.000 2.550 13 G HA2 -0.308 3.652 3.960 0.000 0.000 0.277 13 G HA3 -0.308 3.652 3.960 0.000 0.000 0.277 13 G C 0.651 175.538 174.900 -0.022 0.000 1.190 13 G CA 0.053 45.142 45.100 -0.017 0.000 0.971 13 G HN 0.488 nan 8.290 nan 0.000 0.559 14 G N -0.220 108.568 108.800 -0.021 0.000 3.277 14 G HA2 0.572 4.532 3.960 0.000 0.000 0.243 14 G HA3 0.572 4.532 3.960 0.000 0.000 0.243 14 G C 0.513 175.396 174.900 -0.028 0.000 1.107 14 G CA 1.656 46.741 45.100 -0.024 0.000 0.771 14 G HN 1.884 nan 8.290 nan 0.000 0.544 15 T N -3.738 110.799 114.554 -0.028 0.000 2.928 15 T HA 0.529 4.879 4.350 0.000 0.000 0.296 15 T C 0.595 175.276 174.700 -0.033 0.000 1.000 15 T CA 0.158 62.241 62.100 -0.030 0.000 0.989 15 T CB 1.671 70.526 68.868 -0.022 0.000 1.005 15 T HN 1.191 nan 8.240 nan 0.000 0.442 16 G N 2.167 110.942 108.800 -0.041 0.000 2.144 16 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 16 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 16 G C -0.444 174.415 174.900 -0.068 0.000 0.988 16 G CA -0.349 44.724 45.100 -0.045 0.000 0.659 16 G HN 0.866 nan 8.290 nan 0.000 0.522 17 D N 0.125 120.479 120.400 -0.077 0.000 2.389 17 D HA 0.435 5.075 4.640 0.000 0.000 0.247 17 D C 0.605 176.811 176.300 -0.156 0.000 1.128 17 D CA 0.081 54.019 54.000 -0.104 0.000 0.884 17 D CB 1.731 42.480 40.800 -0.086 0.000 1.194 17 D HN 0.137 nan 8.370 nan 0.000 0.441 18 V N 2.883 122.655 119.914 -0.235 0.000 2.383 18 V HA 0.283 4.403 4.120 0.000 0.000 0.275 18 V C 0.522 176.406 176.094 -0.351 0.000 1.036 18 V CA -0.291 61.788 62.300 -0.367 0.000 0.889 18 V CB 1.506 32.917 31.823 -0.687 0.000 0.985 18 V HN 0.487 nan 8.190 nan 0.000 0.459 19 T N 4.629 119.005 114.554 -0.296 0.000 2.823 19 T HA 0.552 4.902 4.350 0.000 0.000 0.279 19 T C -0.549 173.967 174.700 -0.308 0.000 0.998 19 T CA -0.295 61.634 62.100 -0.284 0.000 0.994 19 T CB 1.821 70.585 68.868 -0.173 0.000 0.960 19 T HN 0.350 nan 8.240 nan 0.000 0.448 20 V N 2.748 122.404 119.914 -0.430 0.000 2.495 20 V HA 0.802 4.922 4.120 0.000 0.000 0.298 20 V C -0.253 175.757 176.094 -0.141 0.000 1.031 20 V CA -0.535 61.565 62.300 -0.335 0.000 0.871 20 V CB 1.427 32.905 31.823 -0.575 0.000 0.988 20 V HN 1.081 nan 8.190 nan 0.000 0.432 21 A N 7.468 130.307 122.820 0.030 0.000 2.355 21 A HA 0.940 5.260 4.320 0.000 0.000 0.324 21 A C -2.853 174.744 177.584 0.022 0.000 1.117 21 A CA -2.066 50.014 52.037 0.071 0.000 0.785 21 A CB 1.555 20.541 19.000 -0.023 0.000 1.254 21 A HN 0.642 nan 8.150 nan 0.000 0.453 22 P HA 0.009 nan 4.420 nan 0.000 0.264 22 P C 0.653 177.727 177.300 -0.377 0.000 1.183 22 P CA 0.929 63.543 63.100 -0.810 0.000 0.763 22 P CB 0.949 31.801 31.700 -1.412 0.000 0.807 23 S N 1.748 117.325 115.700 -0.206 0.000 2.727 23 S HA 0.129 4.599 4.470 0.000 0.000 0.249 23 S C 0.307 174.940 174.600 0.055 0.000 1.079 23 S CA -0.102 58.074 58.200 -0.040 0.000 0.912 23 S CB 0.105 63.313 63.200 0.012 0.000 0.861 23 S HN 0.556 nan 8.310 nan 0.000 0.484 24 N N -0.543 118.245 118.700 0.147 0.000 2.636 24 N HA 0.255 4.995 4.740 0.000 0.000 0.261 24 N C -2.302 173.332 175.510 0.208 0.000 1.195 24 N CA -0.273 52.879 53.050 0.171 0.000 0.902 24 N CB 1.513 40.062 38.487 0.103 0.000 1.627 24 N HN 0.148 nan 8.380 nan 0.000 0.491 25 F N 2.110 122.045 119.950 -0.026 0.000 2.576 25 F HA 0.522 5.049 4.527 -0.000 0.000 0.365 25 F C -0.579 175.147 175.800 -0.123 0.000 1.506 25 F CA -0.782 57.096 58.000 -0.202 0.000 1.113 25 F CB -0.168 38.597 39.000 -0.391 0.000 1.293 25 F HN 0.560 nan 8.300 nan 0.000 0.540 26 A N 1.183 124.087 122.820 0.139 0.000 2.363 26 A HA 0.429 4.749 4.320 0.000 0.000 0.270 26 A C 0.748 178.339 177.584 0.012 0.000 1.121 26 A CA 0.079 52.134 52.037 0.030 0.000 0.800 26 A CB -0.186 18.836 19.000 0.037 0.000 1.052 26 A HN 0.661 nan 8.150 nan 0.000 0.493 27 N N 0.679 119.344 118.700 -0.059 0.000 2.721 27 N HA -0.209 4.531 4.740 0.000 0.000 0.249 27 N C 0.824 176.312 175.510 -0.037 0.000 1.072 27 N CA 1.417 54.435 53.050 -0.053 0.000 0.710 27 N CB -1.142 37.337 38.487 -0.013 0.000 0.993 27 N HN 1.983 nan 8.380 nan 0.000 0.547 28 G N -2.164 106.583 108.800 -0.089 0.000 2.155 28 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 28 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 28 G C 0.004 175.042 174.900 0.231 0.000 0.983 28 G CA 0.355 45.474 45.100 0.033 0.000 0.676 28 G HN 0.464 nan 8.290 nan 0.000 0.528 29 V N 1.084 121.135 119.914 0.229 0.000 2.313 29 V HA 0.735 4.855 4.120 0.000 0.000 0.278 29 V C 0.710 176.862 176.094 0.096 0.000 1.017 29 V CA -0.410 61.983 62.300 0.155 0.000 0.823 29 V CB 1.181 33.068 31.823 0.106 0.000 1.010 29 V HN 0.988 nan 8.190 nan 0.000 0.443 30 A N 4.468 127.176 122.820 -0.187 0.000 2.363 30 A HA 0.647 4.967 4.320 0.000 0.000 0.270 30 A C -0.003 177.457 177.584 -0.206 0.000 1.121 30 A CA -0.205 51.413 52.037 -0.699 0.000 0.800 30 A CB 0.506 18.739 19.000 -1.279 0.000 1.052 30 A HN 0.848 nan 8.150 nan 0.000 0.493 31 E N 2.119 122.236 120.200 -0.140 0.000 2.266 31 E HA 0.489 4.839 4.350 0.000 0.000 0.268 31 E C -1.661 174.997 176.600 0.097 0.000 0.879 31 E CA -0.571 55.902 56.400 0.121 0.000 0.762 31 E CB 1.258 31.029 29.700 0.119 0.000 1.199 31 E HN 0.745 nan 8.360 nan 0.000 0.422 32 W N 4.785 126.178 121.300 0.155 0.000 2.915 32 W HA 0.512 5.172 4.660 -0.000 0.000 0.337 32 W C -0.769 175.766 176.519 0.026 0.000 1.102 32 W CA -0.724 56.665 57.345 0.074 0.000 1.224 32 W CB 1.818 31.332 29.460 0.090 0.000 1.416 32 W HN 0.379 nan 8.180 nan 0.000 0.503 33 I N 1.962 122.650 120.570 0.197 0.000 2.769 33 I HA 0.168 4.338 4.170 0.000 0.000 0.298 33 I C 0.473 176.621 176.117 0.053 0.000 1.128 33 I CA -0.752 60.617 61.300 0.115 0.000 1.031 33 I CB 1.923 39.971 38.000 0.082 0.000 1.235 33 I HN 0.306 nan 8.210 nan 0.000 0.423 34 S N 2.951 118.679 115.700 0.046 0.000 2.645 34 S HA 0.457 4.927 4.470 0.000 0.000 0.266 34 S C 0.321 174.924 174.600 0.005 0.000 1.258 34 S CA -0.416 57.779 58.200 -0.009 0.000 0.990 34 S CB 1.652 64.842 63.200 -0.016 0.000 0.967 34 S HN 0.604 nan 8.310 nan 0.000 0.556 35 S N 0.871 116.560 115.700 -0.018 0.000 2.626 35 S HA 0.378 4.848 4.470 0.000 0.000 0.257 35 S C 0.406 175.005 174.600 -0.001 0.000 1.288 35 S CA -0.165 58.028 58.200 -0.012 0.000 0.980 35 S CB -0.685 62.500 63.200 -0.024 0.000 0.975 35 S HN 0.861 nan 8.310 nan 0.000 0.577 36 N N -0.520 118.178 118.700 -0.004 0.000 6.891 36 N HA -0.177 4.563 4.740 0.000 0.000 0.420 36 N C -0.817 174.694 175.510 0.001 0.000 0.939 36 N CA 0.840 53.889 53.050 -0.003 0.000 1.300 36 N CB -1.203 37.281 38.487 -0.004 0.000 0.824 36 N HN 0.673 nan 8.380 nan 0.000 0.284 37 S N 0.944 116.642 115.700 -0.002 0.000 2.931 37 S HA -0.130 4.340 4.470 0.000 0.000 0.342 37 S C 1.524 176.125 174.600 0.002 0.000 1.220 37 S CA 0.512 58.711 58.200 -0.002 0.000 1.045 37 S CB 0.664 63.858 63.200 -0.009 0.000 0.758 37 S HN 0.577 nan 8.310 nan 0.000 0.508 38 R N 3.689 124.192 120.500 0.006 0.000 2.159 38 R HA -0.134 4.206 4.340 0.000 0.000 0.237 38 R C 2.174 178.477 176.300 0.005 0.000 1.131 38 R CA 2.054 58.162 56.100 0.013 0.000 0.982 38 R CB -0.899 29.412 30.300 0.018 0.000 0.868 38 R HN 0.745 nan 8.270 nan 0.000 0.453 39 S N -0.766 114.931 115.700 -0.005 0.000 2.423 39 S HA -0.118 4.352 4.470 0.000 0.000 0.231 39 S C 1.396 175.971 174.600 -0.041 0.000 1.014 39 S CA 0.903 59.093 58.200 -0.016 0.000 0.965 39 S CB -0.105 63.086 63.200 -0.015 0.000 0.785 39 S HN 0.558 nan 8.310 nan 0.000 0.495 40 Q N 0.601 120.376 119.800 -0.041 0.000 2.179 40 Q HA 0.513 4.853 4.340 0.000 0.000 0.213 40 Q C 0.226 176.195 176.000 -0.052 0.000 0.833 40 Q CA -0.102 55.659 55.803 -0.070 0.000 0.990 40 Q CB 0.858 29.562 28.738 -0.056 0.000 1.132 40 Q HN 0.650 nan 8.270 nan 0.000 0.493 41 A N 0.325 123.136 122.820 -0.015 0.000 2.322 41 A HA 0.415 4.735 4.320 0.000 0.000 0.269 41 A C -0.926 176.679 177.584 0.035 0.000 1.094 41 A CA -0.292 51.778 52.037 0.055 0.000 0.807 41 A CB 0.265 19.299 19.000 0.058 0.000 1.047 41 A HN 0.162 nan 8.150 nan 0.000 0.487 42 Y N 0.465 120.732 120.300 -0.055 0.000 2.301 42 Y HA 0.493 5.043 4.550 0.000 0.000 0.328 42 Y C 0.687 176.576 175.900 -0.018 0.000 1.242 42 Y CA 0.409 58.476 58.100 -0.056 0.000 1.323 42 Y CB 1.079 39.492 38.460 -0.079 0.000 1.266 42 Y HN 0.682 nan 8.280 nan 0.000 0.527 43 K N 1.167 121.660 120.400 0.154 0.000 2.501 43 K HA 0.743 5.063 4.320 0.000 0.000 0.252 43 K C -2.365 174.340 176.600 0.175 0.000 0.934 43 K CA -0.590 55.789 56.287 0.153 0.000 0.797 43 K CB 1.633 34.202 32.500 0.116 0.000 1.270 43 K HN 0.475 nan 8.250 nan 0.000 0.431 44 V N 2.672 122.736 119.914 0.250 0.000 2.638 44 V HA 0.510 4.630 4.120 0.000 0.000 0.306 44 V C -0.596 175.758 176.094 0.433 0.000 1.052 44 V CA -0.647 61.821 62.300 0.280 0.000 0.885 44 V CB 1.823 33.775 31.823 0.216 0.000 0.999 44 V HN 1.009 nan 8.190 nan 0.000 0.424 45 T N 0.294 115.052 114.554 0.340 0.000 2.906 45 T HA 0.783 5.133 4.350 0.000 0.000 0.295 45 T C -0.856 174.033 174.700 0.315 0.000 1.075 45 T CA -0.802 61.506 62.100 0.346 0.000 1.005 45 T CB 1.878 70.878 68.868 0.221 0.000 1.136 45 T HN 0.946 nan 8.240 nan 0.000 0.498 46 C N 2.290 121.772 119.300 0.303 0.000 3.006 46 C HA 0.888 5.348 4.460 0.000 0.000 0.359 46 C C -0.912 174.180 174.990 0.170 0.000 1.103 46 C CA 0.186 59.355 59.018 0.253 0.000 1.286 46 C CB 0.603 28.543 27.740 0.332 0.000 1.694 46 C HN 1.507 nan 8.230 nan 0.000 0.511 47 S N 3.636 119.424 115.700 0.148 0.000 2.607 47 S HA 0.908 5.378 4.470 0.000 0.000 0.273 47 S C -1.396 173.206 174.600 0.003 0.000 1.148 47 S CA -0.595 57.657 58.200 0.087 0.000 0.833 47 S CB 1.365 64.611 63.200 0.075 0.000 1.130 47 S HN 1.405 nan 8.310 nan 0.000 0.470 48 V N 0.868 120.720 119.914 -0.103 0.000 2.876 48 V HA 0.900 5.020 4.120 0.000 0.000 0.312 48 V C -0.343 175.639 176.094 -0.186 0.000 1.085 48 V CA -0.959 61.149 62.300 -0.320 0.000 0.945 48 V CB 1.547 33.066 31.823 -0.508 0.000 1.017 48 V HN 1.273 nan 8.190 nan 0.000 0.428 49 R N 1.777 122.166 120.500 -0.185 0.000 2.734 49 R HA 0.687 5.027 4.340 0.000 0.000 0.271 49 R C -1.362 174.872 176.300 -0.111 0.000 1.021 49 R CA -0.994 55.038 56.100 -0.112 0.000 0.893 49 R CB 1.951 32.212 30.300 -0.066 0.000 1.244 49 R HN 0.545 nan 8.270 nan 0.000 0.464 50 Q N 1.265 121.016 119.800 -0.082 0.000 2.406 50 Q HA 0.165 4.505 4.340 0.000 0.000 0.242 50 Q C 0.277 176.247 176.000 -0.050 0.000 1.036 50 Q CA 0.134 55.895 55.803 -0.071 0.000 0.904 50 Q CB 1.311 30.011 28.738 -0.064 0.000 1.244 50 Q HN 0.793 nan 8.270 nan 0.000 0.478 51 S N 1.656 117.331 115.700 -0.041 0.000 2.423 51 S HA -0.005 4.465 4.470 0.000 0.000 0.231 51 S C 0.839 175.428 174.600 -0.017 0.000 1.014 51 S CA 0.632 58.819 58.200 -0.023 0.000 0.965 51 S CB -0.106 63.089 63.200 -0.009 0.000 0.785 51 S HN 0.652 nan 8.310 nan 0.000 0.495 52 S N -0.824 114.863 115.700 -0.021 0.000 2.757 52 S HA 0.770 5.240 4.470 0.000 0.000 0.285 52 S C 0.893 175.478 174.600 -0.026 0.000 1.196 52 S CA -0.264 57.927 58.200 -0.015 0.000 0.856 52 S CB 0.632 63.830 63.200 -0.002 0.000 1.212 52 S HN 0.532 nan 8.310 nan 0.000 0.516 53 A N 0.595 123.405 122.820 -0.017 0.000 1.940 53 A HA -0.018 4.302 4.320 0.000 0.000 0.219 53 A C 1.960 179.510 177.584 -0.056 0.000 1.176 53 A CA 1.684 53.705 52.037 -0.027 0.000 0.631 53 A CB -0.870 18.126 19.000 -0.007 0.000 0.814 53 A HN 0.763 nan 8.150 nan 0.000 0.446 54 Q N -0.801 118.972 119.800 -0.045 0.000 2.319 54 Q HA 0.155 4.495 4.340 0.000 0.000 0.209 54 Q C -0.664 175.271 176.000 -0.108 0.000 0.884 54 Q CA -0.070 55.671 55.803 -0.104 0.000 0.938 54 Q CB 0.266 29.009 28.738 0.008 0.000 1.098 54 Q HN 0.502 nan 8.270 nan 0.000 0.517 55 N N 1.158 119.824 118.700 -0.056 0.000 2.319 55 N HA 0.376 5.116 4.740 0.000 0.000 0.305 55 N C -0.813 174.670 175.510 -0.045 0.000 1.103 55 N CA -0.417 52.612 53.050 -0.036 0.000 0.815 55 N CB 1.857 40.344 38.487 -0.001 0.000 1.288 55 N HN -0.038 nan 8.380 nan 0.000 0.493 56 R N 0.768 121.247 120.500 -0.035 0.000 2.664 56 R HA 0.469 4.809 4.340 0.000 0.000 0.286 56 R C -0.495 175.787 176.300 -0.029 0.000 0.967 56 R CA -0.684 55.377 56.100 -0.065 0.000 0.933 56 R CB 2.178 32.429 30.300 -0.083 0.000 1.146 56 R HN 0.444 nan 8.270 nan 0.000 0.468 57 K N 2.365 122.717 120.400 -0.081 0.000 2.507 57 K HA 0.298 4.618 4.320 0.000 0.000 0.251 57 K C -1.632 174.937 176.600 -0.052 0.000 0.943 57 K CA -0.572 55.717 56.287 0.003 0.000 0.794 57 K CB 1.181 33.687 32.500 0.010 0.000 1.188 57 K HN 0.390 nan 8.250 nan 0.000 0.428 58 Y N 0.959 121.272 120.300 0.021 0.000 2.334 58 Y HA 0.320 4.870 4.550 0.000 0.000 0.328 58 Y C 0.156 176.077 175.900 0.036 0.000 1.130 58 Y CA -0.335 57.782 58.100 0.030 0.000 1.163 58 Y CB 2.344 40.820 38.460 0.026 0.000 1.207 58 Y HN 0.385 nan 8.280 nan 0.000 0.471 59 T N 5.252 119.917 114.554 0.185 0.000 2.892 59 T HA 0.480 4.830 4.350 0.000 0.000 0.311 59 T C -0.729 174.061 174.700 0.149 0.000 1.033 59 T CA -0.511 61.670 62.100 0.135 0.000 0.991 59 T CB 0.010 68.934 68.868 0.094 0.000 0.981 59 T HN 0.226 nan 8.240 nan 0.000 0.457 60 I N 3.112 123.764 120.570 0.137 0.000 2.460 60 I HA 0.572 4.742 4.170 0.000 0.000 0.298 60 I C 0.203 176.392 176.117 0.120 0.000 0.989 60 I CA -0.992 60.386 61.300 0.131 0.000 1.173 60 I CB 1.620 39.675 38.000 0.091 0.000 1.338 60 I HN 0.449 nan 8.210 nan 0.000 0.456 61 K N 4.127 124.609 120.400 0.137 0.000 2.469 61 K HA 0.817 5.137 4.320 0.000 0.000 0.254 61 K C -1.479 175.204 176.600 0.138 0.000 0.939 61 K CA -0.743 55.627 56.287 0.138 0.000 0.812 61 K CB 3.296 35.887 32.500 0.151 0.000 1.301 61 K HN 0.291 nan 8.250 nan 0.000 0.433 62 V N 1.565 121.551 119.914 0.120 0.000 2.841 62 V HA 0.364 4.484 4.120 0.000 0.000 0.310 62 V C -1.102 175.018 176.094 0.044 0.000 1.090 62 V CA -0.897 61.462 62.300 0.097 0.000 0.930 62 V CB 2.227 34.103 31.823 0.087 0.000 1.014 62 V HN 0.755 nan 8.190 nan 0.000 0.425 63 E N 2.137 122.332 120.200 -0.008 0.000 2.224 63 E HA 0.622 4.972 4.350 0.000 0.000 0.265 63 E C -1.632 174.826 176.600 -0.238 0.000 0.878 63 E CA -0.603 55.690 56.400 -0.177 0.000 0.759 63 E CB 2.765 32.360 29.700 -0.176 0.000 1.164 63 E HN 0.409 nan 8.360 nan 0.000 0.414 64 V N 5.063 124.783 119.914 -0.322 0.000 2.378 64 V HA 0.360 4.480 4.120 0.000 0.000 0.288 64 V C -2.096 173.690 176.094 -0.514 0.000 1.016 64 V CA -1.695 60.304 62.300 -0.501 0.000 0.840 64 V CB 1.282 32.993 31.823 -0.186 0.000 0.994 64 V HN 0.562 nan 8.190 nan 0.000 0.431 65 P HA 0.379 nan 4.420 nan 0.000 0.282 65 P C -1.205 175.725 177.300 -0.616 0.000 1.259 65 P CA -0.883 61.889 63.100 -0.548 0.000 0.826 65 P CB 1.704 33.125 31.700 -0.466 0.000 1.064 66 K N 2.110 122.021 120.400 -0.814 0.000 2.354 66 K HA 0.277 4.597 4.320 0.000 0.000 0.257 66 K C -0.957 175.283 176.600 -0.600 0.000 1.062 66 K CA -0.807 54.874 56.287 -1.009 0.000 0.971 66 K CB -0.638 30.535 32.500 -2.212 0.000 1.305 66 K HN 0.111 nan 8.250 nan 0.000 0.449 67 V N 3.628 123.319 119.914 -0.373 0.000 2.540 67 V HA 0.404 4.524 4.120 0.000 0.000 0.297 67 V C 0.321 176.303 176.094 -0.188 0.000 1.024 67 V CA 0.848 63.010 62.300 -0.229 0.000 1.105 67 V CB 0.182 31.919 31.823 -0.142 0.000 0.938 67 V HN 0.904 nan 8.190 nan 0.000 0.482 68 A N 4.574 127.306 122.820 -0.147 0.000 2.588 68 A HA 0.818 5.138 4.320 0.000 0.000 0.290 68 A C -0.480 177.064 177.584 -0.068 0.000 1.136 68 A CA -0.627 51.349 52.037 -0.103 0.000 0.681 68 A CB 1.855 20.788 19.000 -0.111 0.000 1.282 68 A HN 0.571 nan 8.150 nan 0.000 0.421 69 T N 1.314 115.841 114.554 -0.045 0.000 2.823 69 T HA 0.568 4.918 4.350 0.000 0.000 0.279 69 T C -0.417 174.270 174.700 -0.021 0.000 0.998 69 T CA -0.217 61.865 62.100 -0.030 0.000 0.994 69 T CB 1.267 70.122 68.868 -0.022 0.000 0.960 69 T HN 0.648 nan 8.240 nan 0.000 0.448 70 Q N 1.930 121.720 119.800 -0.016 0.000 2.293 70 Q HA 0.514 4.854 4.340 0.000 0.000 0.261 70 Q C -1.287 174.711 176.000 -0.004 0.000 0.960 70 Q CA -0.557 55.242 55.803 -0.008 0.000 0.882 70 Q CB 1.057 29.791 28.738 -0.006 0.000 1.275 70 Q HN 0.556 nan 8.270 nan 0.000 0.445 71 T N 3.298 117.852 114.554 -0.001 0.000 2.815 71 T HA 0.495 4.845 4.350 0.000 0.000 0.289 71 T C -1.129 173.573 174.700 0.003 0.000 1.000 71 T CA -0.443 61.658 62.100 0.000 0.000 0.958 71 T CB 1.199 70.067 68.868 0.000 0.000 0.944 71 T HN 0.396 nan 8.240 nan 0.000 0.442 72 V N 2.314 122.229 119.914 0.003 0.000 2.525 72 V HA 0.646 4.766 4.120 0.000 0.000 0.299 72 V C 0.954 177.050 176.094 0.003 0.000 1.034 72 V CA -0.430 61.873 62.300 0.004 0.000 0.863 72 V CB 1.442 33.268 31.823 0.005 0.000 0.999 72 V HN 1.146 nan 8.190 nan 0.000 0.423 73 G N 3.468 112.270 108.800 0.004 0.000 2.258 73 G HA2 0.009 3.969 3.960 0.000 0.000 0.274 73 G HA3 0.009 3.969 3.960 0.000 0.000 0.274 73 G C 1.258 176.159 174.900 0.002 0.000 1.021 73 G CA 1.062 46.164 45.100 0.003 0.000 0.798 73 G HN 2.394 nan 8.290 nan 0.000 0.507 74 G N -3.185 105.616 108.800 0.002 0.000 2.199 74 G HA2 -0.070 3.890 3.960 0.000 0.000 0.254 74 G HA3 -0.070 3.890 3.960 0.000 0.000 0.254 74 G C 0.407 175.307 174.900 0.000 0.000 0.982 74 G CA 0.523 45.624 45.100 0.001 0.000 0.632 74 G HN 1.666 nan 8.290 nan 0.000 0.529 75 V N 2.648 122.563 119.914 0.001 0.000 2.364 75 V HA 0.504 4.624 4.120 0.000 0.000 0.272 75 V C 0.440 176.534 176.094 -0.001 0.000 1.036 75 V CA -0.178 62.122 62.300 -0.000 0.000 0.880 75 V CB 1.257 33.080 31.823 0.001 0.000 0.991 75 V HN 0.542 nan 8.190 nan 0.000 0.460 76 E N 6.390 126.588 120.200 -0.003 0.000 2.191 76 E HA 0.754 5.104 4.350 0.000 0.000 0.278 76 E C -1.363 175.233 176.600 -0.006 0.000 0.972 76 E CA -0.803 55.594 56.400 -0.004 0.000 0.804 76 E CB 2.151 31.848 29.700 -0.006 0.000 1.110 76 E HN 0.495 nan 8.360 nan 0.000 0.394 77 L N 2.583 123.801 121.223 -0.007 0.000 2.354 77 L HA 0.493 4.833 4.340 0.000 0.000 0.264 77 L C -2.477 174.384 176.870 -0.015 0.000 1.008 77 L CA -2.724 52.110 54.840 -0.009 0.000 0.819 77 L CB 2.441 44.496 42.059 -0.007 0.000 1.339 77 L HN 0.436 nan 8.230 nan 0.000 0.420 78 P HA 0.229 nan 4.420 nan 0.000 0.287 78 P C -0.971 176.310 177.300 -0.032 0.000 1.294 78 P CA -0.251 62.833 63.100 -0.026 0.000 0.776 78 P CB 1.217 32.903 31.700 -0.023 0.000 0.889 79 V N 0.520 120.407 119.914 -0.045 0.000 3.156 79 V HA 0.966 5.086 4.120 0.000 0.000 0.310 79 V C -0.990 175.049 176.094 -0.092 0.000 1.234 79 V CA -1.724 60.545 62.300 -0.052 0.000 1.065 79 V CB 1.668 33.469 31.823 -0.037 0.000 1.088 79 V HN 0.399 nan 8.190 nan 0.000 0.451 80 A N -0.132 122.624 122.820 -0.106 0.000 2.287 80 A HA 0.860 5.180 4.320 0.000 0.000 0.317 80 A C 1.042 178.522 177.584 -0.173 0.000 1.220 80 A CA -0.073 51.852 52.037 -0.186 0.000 0.835 80 A CB 1.088 19.979 19.000 -0.183 0.000 1.180 80 A HN 2.064 nan 8.150 nan 0.000 0.500 81 A N 3.254 125.912 122.820 -0.269 0.000 1.940 81 A HA 0.185 4.505 4.320 0.000 0.000 0.219 81 A C 0.871 178.424 177.584 -0.053 0.000 1.176 81 A CA 1.708 53.634 52.037 -0.184 0.000 0.631 81 A CB -0.388 18.455 19.000 -0.262 0.000 0.814 81 A HN 1.438 nan 8.150 nan 0.000 0.446 82 W N -3.914 117.368 121.300 -0.029 0.000 2.881 82 W HA 0.717 5.377 4.660 -0.000 0.000 0.380 82 W C -1.135 175.337 176.519 -0.079 0.000 1.170 82 W CA -1.103 56.230 57.345 -0.020 0.000 1.171 82 W CB 0.415 29.874 29.460 -0.002 0.000 1.464 82 W HN -0.084 nan 8.180 nan 0.000 0.574 83 R N 0.635 121.342 120.500 0.346 0.000 2.668 83 R HA 0.527 4.867 4.340 0.000 0.000 0.272 83 R C -0.886 175.409 176.300 -0.007 0.000 1.019 83 R CA -0.774 55.325 56.100 -0.003 0.000 0.894 83 R CB 2.676 32.750 30.300 -0.378 0.000 1.228 83 R HN 0.404 nan 8.270 nan 0.000 0.460 84 S N 1.242 116.875 115.700 -0.111 0.000 2.578 84 S HA 0.483 4.954 4.470 0.000 0.000 0.283 84 S C -1.226 173.181 174.600 -0.322 0.000 1.195 84 S CA -0.496 57.670 58.200 -0.058 0.000 1.050 84 S CB 0.683 63.907 63.200 0.040 0.000 1.012 84 S HN 0.347 nan 8.310 nan 0.000 0.511 85 Y N 1.551 121.889 120.300 0.064 0.000 2.338 85 Y HA 0.500 5.050 4.550 0.000 0.000 0.328 85 Y C -0.375 175.554 175.900 0.049 0.000 0.965 85 Y CA -0.940 57.192 58.100 0.054 0.000 1.208 85 Y CB 1.026 39.514 38.460 0.048 0.000 1.132 85 Y HN 0.487 nan 8.280 nan 0.000 0.469 86 L N 5.078 126.388 121.223 0.145 0.000 2.275 86 L HA 0.555 4.895 4.340 0.000 0.000 0.288 86 L C -1.025 175.918 176.870 0.122 0.000 1.046 86 L CA -0.269 54.639 54.840 0.113 0.000 0.805 86 L CB 0.608 42.715 42.059 0.079 0.000 1.193 86 L HN 0.552 nan 8.230 nan 0.000 0.426 87 N N 7.308 126.071 118.700 0.105 0.000 2.491 87 N HA 0.483 5.223 4.740 0.000 0.000 0.274 87 N C -1.240 174.314 175.510 0.074 0.000 1.023 87 N CA -0.310 52.797 53.050 0.095 0.000 0.902 87 N CB 1.748 40.288 38.487 0.088 0.000 1.267 87 N HN 0.713 nan 8.380 nan 0.000 0.503 88 M N -0.218 119.425 119.600 0.073 0.000 2.465 88 M HA 0.602 5.082 4.480 0.000 0.000 0.316 88 M C -0.826 175.517 176.300 0.072 0.000 1.121 88 M CA -0.671 54.666 55.300 0.061 0.000 0.934 88 M CB 2.687 35.315 32.600 0.046 0.000 1.692 88 M HN 0.007 nan 8.290 nan 0.000 0.444 89 E N 2.603 122.843 120.200 0.067 0.000 2.224 89 E HA 0.560 4.910 4.350 0.000 0.000 0.265 89 E C -1.888 174.760 176.600 0.080 0.000 0.878 89 E CA -0.899 55.550 56.400 0.082 0.000 0.759 89 E CB 3.226 32.967 29.700 0.068 0.000 1.164 89 E HN 0.604 nan 8.360 nan 0.000 0.414 90 L N 2.619 123.913 121.223 0.118 0.000 2.316 90 L HA 0.350 4.690 4.340 0.000 0.000 0.280 90 L C -0.802 176.160 176.870 0.153 0.000 1.006 90 L CA -0.116 54.786 54.840 0.104 0.000 0.836 90 L CB 1.693 43.781 42.059 0.048 0.000 1.221 90 L HN 0.343 nan 8.230 nan 0.000 0.418 91 T N 6.773 121.387 114.554 0.100 0.000 2.744 91 T HA 0.606 4.956 4.350 0.000 0.000 0.291 91 T C -0.091 174.663 174.700 0.091 0.000 0.957 91 T CA 0.045 62.200 62.100 0.092 0.000 1.002 91 T CB 0.323 69.228 68.868 0.061 0.000 0.919 91 T HN 0.407 nan 8.240 nan 0.000 0.468 92 I N 5.537 126.169 120.570 0.103 0.000 2.439 92 I HA 0.319 4.489 4.170 0.000 0.000 0.285 92 I C -2.469 173.679 176.117 0.053 0.000 1.021 92 I CA -2.733 58.621 61.300 0.089 0.000 1.091 92 I CB 2.323 40.399 38.000 0.126 0.000 1.242 92 I HN 0.297 nan 8.210 nan 0.000 0.439 93 P HA 0.069 nan 4.420 nan 0.000 0.267 93 P C 1.110 178.358 177.300 -0.086 0.000 1.200 93 P CA -0.123 62.989 63.100 0.019 0.000 0.772 93 P CB 0.575 32.376 31.700 0.169 0.000 0.855 94 I N -2.346 118.037 120.570 -0.312 0.000 3.241 94 I HA -0.087 4.083 4.170 0.000 0.000 0.280 94 I C 0.572 176.448 176.117 -0.403 0.000 1.320 94 I CA 1.239 62.320 61.300 -0.365 0.000 1.413 94 I CB -0.735 37.005 38.000 -0.433 0.000 1.060 94 I HN 0.098 nan 8.210 nan 0.000 0.500 95 F N 2.304 122.265 119.950 0.018 0.000 2.789 95 F HA 0.403 4.930 4.527 -0.000 0.000 0.300 95 F C 1.843 177.653 175.800 0.017 0.000 1.132 95 F CA -0.265 57.745 58.000 0.015 0.000 1.404 95 F CB -0.572 38.436 39.000 0.013 0.000 1.114 95 F HN 0.029 nan 8.300 nan 0.000 0.584 96 A N 1.053 123.952 122.820 0.132 0.000 2.492 96 A HA 0.409 4.729 4.320 0.000 0.000 0.254 96 A C 0.827 178.452 177.584 0.068 0.000 1.091 96 A CA 0.012 52.106 52.037 0.096 0.000 0.768 96 A CB -0.353 18.691 19.000 0.073 0.000 1.028 96 A HN 0.307 nan 8.150 nan 0.000 0.498 97 T N 0.741 115.332 114.554 0.063 0.000 2.814 97 T HA 0.199 4.549 4.350 0.000 0.000 0.284 97 T C 1.003 175.724 174.700 0.035 0.000 0.998 97 T CA -0.102 62.026 62.100 0.047 0.000 0.935 97 T CB 0.258 69.152 68.868 0.043 0.000 1.167 97 T HN 0.469 nan 8.240 nan 0.000 0.545 98 N N 0.203 118.920 118.700 0.028 0.000 2.188 98 N HA -0.024 4.716 4.740 0.000 0.000 0.184 98 N C 2.196 177.715 175.510 0.016 0.000 1.018 98 N CA 1.160 54.223 53.050 0.022 0.000 0.858 98 N CB -0.744 37.754 38.487 0.018 0.000 0.989 98 N HN 0.574 nan 8.380 nan 0.000 0.426 99 S N 0.754 116.464 115.700 0.017 0.000 2.368 99 S HA -0.112 4.358 4.470 0.000 0.000 0.225 99 S C 1.176 175.783 174.600 0.012 0.000 1.030 99 S CA 1.130 59.337 58.200 0.012 0.000 0.999 99 S CB -0.282 62.926 63.200 0.014 0.000 0.844 99 S HN 0.354 nan 8.310 nan 0.000 0.459 100 D N 0.938 121.351 120.400 0.021 0.000 2.117 100 D HA -0.062 4.578 4.640 0.000 0.000 0.197 100 D C 2.045 178.354 176.300 0.014 0.000 0.987 100 D CA 0.866 54.880 54.000 0.023 0.000 0.829 100 D CB -0.600 40.224 40.800 0.039 0.000 0.961 100 D HN 0.360 nan 8.370 nan 0.000 0.460 101 C N 0.936 120.244 119.300 0.013 0.000 2.422 101 C HA -0.059 4.401 4.460 0.000 0.000 0.279 101 C C 2.504 177.482 174.990 -0.020 0.000 1.305 101 C CA 0.307 59.324 59.018 -0.002 0.000 1.757 101 C CB -0.769 26.975 27.740 0.006 0.000 1.962 101 C HN 0.402 nan 8.230 nan 0.000 0.499 102 E N 0.280 120.472 120.200 -0.013 0.000 2.150 102 E HA -0.186 4.164 4.350 0.000 0.000 0.193 102 E C 1.956 178.543 176.600 -0.021 0.000 0.985 102 E CA 0.766 57.154 56.400 -0.020 0.000 0.814 102 E CB -0.174 29.519 29.700 -0.013 0.000 0.752 102 E HN 0.513 nan 8.360 nan 0.000 0.466 103 L N 0.844 122.059 121.223 -0.013 0.000 2.072 103 L HA -0.096 4.244 4.340 0.000 0.000 0.205 103 L C 2.010 178.870 176.870 -0.017 0.000 1.079 103 L CA 1.269 56.102 54.840 -0.012 0.000 0.752 103 L CB -0.066 41.990 42.059 -0.004 0.000 0.906 103 L HN 0.080 nan 8.230 nan 0.000 0.436 104 I N -1.674 118.884 120.570 -0.019 0.000 2.226 104 I HA -0.287 3.883 4.170 0.000 0.000 0.245 104 I C 2.274 178.365 176.117 -0.044 0.000 1.100 104 I CA 1.087 62.371 61.300 -0.027 0.000 1.374 104 I CB -0.354 37.628 38.000 -0.029 0.000 1.057 104 I HN 0.055 nan 8.210 nan 0.000 0.413 105 V N 0.783 120.664 119.914 -0.054 0.000 2.427 105 V HA -0.262 3.858 4.120 0.000 0.000 0.248 105 V C 2.369 178.433 176.094 -0.049 0.000 1.051 105 V CA 1.768 64.029 62.300 -0.066 0.000 1.048 105 V CB -0.642 31.136 31.823 -0.076 0.000 0.666 105 V HN 0.390 nan 8.190 nan 0.000 0.456 106 K N 0.320 120.698 120.400 -0.036 0.000 2.097 106 K HA -0.074 4.246 4.320 0.000 0.000 0.205 106 K C 2.288 178.873 176.600 -0.026 0.000 1.050 106 K CA 1.328 57.597 56.287 -0.029 0.000 0.938 106 K CB -0.376 32.111 32.500 -0.022 0.000 0.718 106 K HN 0.471 nan 8.250 nan 0.000 0.442 107 A N 1.264 124.070 122.820 -0.024 0.000 1.933 107 A HA -0.152 4.168 4.320 0.000 0.000 0.218 107 A C 2.093 179.664 177.584 -0.022 0.000 1.175 107 A CA 1.429 53.454 52.037 -0.020 0.000 0.628 107 A CB -0.410 18.580 19.000 -0.016 0.000 0.814 107 A HN 0.181 nan 8.150 nan 0.000 0.444 108 M N -1.206 118.375 119.600 -0.031 0.000 2.200 108 M HA -0.165 4.315 4.480 0.000 0.000 0.265 108 M C 2.362 178.644 176.300 -0.029 0.000 1.066 108 M CA 1.397 56.678 55.300 -0.032 0.000 1.127 108 M CB -0.366 32.206 32.600 -0.046 0.000 1.379 108 M HN 0.484 nan 8.290 nan 0.000 0.420 109 Q N -0.079 119.701 119.800 -0.032 0.000 2.123 109 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 109 Q C 2.245 178.233 176.000 -0.021 0.000 0.966 109 Q CA 1.360 57.145 55.803 -0.028 0.000 0.845 109 Q CB -0.322 28.397 28.738 -0.032 0.000 0.907 109 Q HN 0.657 nan 8.270 nan 0.000 0.439 110 G N 1.141 109.929 108.800 -0.019 0.000 2.408 110 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 110 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 110 G C 1.400 176.291 174.900 -0.014 0.000 1.150 110 G CA 0.571 45.662 45.100 -0.016 0.000 0.776 110 G HN 0.260 nan 8.290 nan 0.000 0.542 111 L N 0.198 121.412 121.223 -0.014 0.000 2.042 111 L HA 0.058 4.398 4.340 0.000 0.000 0.210 111 L C 2.254 179.119 176.870 -0.009 0.000 1.076 111 L CA 1.587 56.420 54.840 -0.011 0.000 0.749 111 L CB -0.190 41.863 42.059 -0.010 0.000 0.893 111 L HN 0.198 nan 8.230 nan 0.000 0.432 112 L N -0.763 120.455 121.223 -0.009 0.000 2.607 112 L HA 0.106 4.446 4.340 0.000 0.000 0.228 112 L C 0.960 177.827 176.870 -0.004 0.000 1.123 112 L CA -0.187 54.651 54.840 -0.004 0.000 0.890 112 L CB -0.411 41.646 42.059 -0.003 0.000 1.103 112 L HN 0.115 nan 8.230 nan 0.000 0.468 113 K N 1.268 121.663 120.400 -0.008 0.000 2.436 113 K HA -0.014 4.306 4.320 0.000 0.000 0.275 113 K C -0.303 176.295 176.600 -0.004 0.000 0.999 113 K CA -0.447 55.836 56.287 -0.007 0.000 0.980 113 K CB 0.562 33.056 32.500 -0.009 0.000 0.919 113 K HN -0.085 nan 8.250 nan 0.000 0.484 114 D N 2.162 122.561 120.400 -0.002 0.000 2.533 114 D HA 0.017 4.657 4.640 0.000 0.000 0.236 114 D C 1.087 177.386 176.300 -0.001 0.000 1.137 114 D CA 1.817 55.818 54.000 0.001 0.000 0.867 114 D CB 0.735 41.536 40.800 0.002 0.000 1.170 114 D HN 0.834 nan 8.370 nan 0.000 0.474 115 G N 2.675 111.476 108.800 0.001 0.000 2.258 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.233 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.233 115 G C 0.597 175.492 174.900 -0.009 0.000 1.006 115 G CA -0.251 44.848 45.100 -0.002 0.000 0.620 115 G HN 0.521 nan 8.290 nan 0.000 0.511 116 N N 1.674 120.368 118.700 -0.010 0.000 2.467 116 N HA 0.438 5.178 4.740 0.000 0.000 0.262 116 N C -0.986 174.511 175.510 -0.023 0.000 1.234 116 N CA -1.301 51.738 53.050 -0.017 0.000 0.952 116 N CB 0.793 39.271 38.487 -0.015 0.000 1.158 116 N HN 0.024 nan 8.380 nan 0.000 0.463 117 P HA -0.163 nan 4.420 nan 0.000 0.216 117 P C 1.197 178.478 177.300 -0.033 0.000 1.167 117 P CA 1.276 64.344 63.100 -0.052 0.000 0.914 117 P CB 0.175 31.837 31.700 -0.065 0.000 0.793 118 I N -0.123 120.435 120.570 -0.021 0.000 2.127 118 I HA -0.172 3.998 4.170 0.000 0.000 0.241 118 I C -0.599 175.521 176.117 0.004 0.000 1.075 118 I CA 2.247 63.542 61.300 -0.007 0.000 1.334 118 I CB -2.188 35.810 38.000 -0.004 0.000 1.040 118 I HN 0.129 nan 8.210 nan 0.000 0.405 119 P HA -0.068 nan 4.420 nan 0.000 0.222 119 P C 1.522 178.832 177.300 0.017 0.000 1.147 119 P CA 1.356 64.463 63.100 0.012 0.000 0.790 119 P CB 0.045 31.750 31.700 0.008 0.000 0.780 120 S N 0.191 115.899 115.700 0.013 0.000 2.395 120 S HA 0.029 4.499 4.470 0.000 0.000 0.225 120 S C 2.219 176.845 174.600 0.043 0.000 1.027 120 S CA 1.043 59.257 58.200 0.025 0.000 0.965 120 S CB -0.758 62.452 63.200 0.015 0.000 0.812 120 S HN 0.183 nan 8.310 nan 0.000 0.482 121 A N 1.782 124.624 122.820 0.037 0.000 1.858 121 A HA -0.038 4.282 4.320 0.000 0.000 0.216 121 A C 2.048 179.663 177.584 0.051 0.000 1.190 121 A CA 1.219 53.292 52.037 0.061 0.000 0.617 121 A CB -0.779 18.246 19.000 0.042 0.000 0.827 121 A HN 0.452 nan 8.150 nan 0.000 0.443 122 I N -0.015 120.577 120.570 0.036 0.000 2.127 122 I HA -0.294 3.876 4.170 0.000 0.000 0.241 122 I C 2.905 179.042 176.117 0.033 0.000 1.075 122 I CA 1.250 62.569 61.300 0.032 0.000 1.334 122 I CB -0.421 37.597 38.000 0.029 0.000 1.040 122 I HN 0.329 nan 8.210 nan 0.000 0.405 123 A N 0.412 123.253 122.820 0.035 0.000 2.131 123 A HA -0.031 4.289 4.320 0.000 0.000 0.220 123 A C 2.012 179.618 177.584 0.036 0.000 1.158 123 A CA 1.825 53.884 52.037 0.036 0.000 0.665 123 A CB -0.593 18.427 19.000 0.034 0.000 0.795 123 A HN 0.488 nan 8.150 nan 0.000 0.460 124 A N -1.384 121.460 122.820 0.040 0.000 2.594 124 A HA 0.410 4.730 4.320 0.000 0.000 0.287 124 A C 0.553 178.154 177.584 0.028 0.000 1.227 124 A CA -0.010 52.049 52.037 0.038 0.000 0.952 124 A CB -0.239 18.792 19.000 0.052 0.000 1.161 124 A HN 0.342 nan 8.150 nan 0.000 0.524 125 N N 0.209 118.922 118.700 0.022 0.000 2.727 125 N HA -0.135 4.605 4.740 0.000 0.000 0.249 125 N C -0.295 175.224 175.510 0.016 0.000 1.048 125 N CA 1.331 54.385 53.050 0.007 0.000 0.714 125 N CB -1.091 37.392 38.487 -0.007 0.000 0.959 125 N HN 0.519 nan 8.380 nan 0.000 0.544 126 S N -1.830 113.895 115.700 0.042 0.000 2.745 126 S HA 0.896 5.366 4.470 0.000 0.000 0.306 126 S C 0.826 175.477 174.600 0.084 0.000 1.137 126 S CA -0.174 58.068 58.200 0.070 0.000 0.900 126 S CB 2.390 65.668 63.200 0.130 0.000 1.176 126 S HN 0.387 nan 8.310 nan 0.000 0.520 127 G N -0.118 108.756 108.800 0.124 0.000 3.119 127 G HA2 0.647 4.607 3.960 0.000 0.000 0.206 127 G HA3 0.647 4.607 3.960 0.000 0.000 0.206 127 G C -1.037 173.956 174.900 0.154 0.000 1.313 127 G CA -0.598 44.566 45.100 0.106 0.000 1.010 127 G HN 0.494 nan 8.290 nan 0.000 0.578 128 I N 0.705 121.330 120.570 0.091 0.000 2.440 128 I HA 0.480 4.650 4.170 0.000 0.000 0.294 128 I C -0.296 175.878 176.117 0.095 0.000 0.995 128 I CA -0.596 60.707 61.300 0.005 0.000 1.306 128 I CB 0.525 38.506 38.000 -0.032 0.000 1.407 128 I HN 0.671 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.300 120.300 -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 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758