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 1aq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYSI 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 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 S N -0.633 115.123 115.700 0.093 0.000 3.148 2 S HA 0.136 4.606 4.470 0.000 0.000 0.237 2 S C -0.545 174.143 174.600 0.146 0.000 0.435 2 S CA 0.395 58.673 58.200 0.131 0.000 0.566 2 S CB -0.887 62.392 63.200 0.133 0.000 0.702 2 S HN 2.104 nan 8.310 nan 0.000 0.710 3 N N 3.361 122.155 118.700 0.155 0.000 2.336 3 N HA 0.144 4.884 4.740 0.000 0.000 0.189 3 N C 0.074 175.760 175.510 0.294 0.000 1.113 3 N CA -0.120 53.028 53.050 0.163 0.000 0.858 3 N CB -0.075 38.473 38.487 0.102 0.000 0.970 3 N HN 0.415 nan 8.380 nan 0.000 0.471 4 F N 3.330 123.334 119.950 0.090 0.000 2.652 4 F HA 0.286 4.813 4.527 0.000 0.000 0.352 4 F C 0.318 176.182 175.800 0.106 0.000 1.259 4 F CA -1.026 56.998 58.000 0.040 0.000 1.249 4 F CB -1.181 37.734 39.000 -0.142 0.000 1.628 4 F HN 0.015 nan 8.300 nan 0.000 0.654 5 T N 0.880 115.750 114.554 0.526 0.000 2.907 5 T HA 0.526 4.876 4.350 0.000 0.000 0.290 5 T C -0.438 174.614 174.700 0.587 0.000 1.066 5 T CA -1.051 61.269 62.100 0.366 0.000 1.012 5 T CB 1.989 71.008 68.868 0.252 0.000 1.184 5 T HN 0.463 nan 8.240 nan 0.000 0.522 6 Q N 0.602 120.625 119.800 0.371 0.000 2.306 6 Q HA 0.633 4.973 4.340 0.000 0.000 0.241 6 Q C -1.016 175.202 176.000 0.364 0.000 0.948 6 Q CA -0.905 55.114 55.803 0.360 0.000 0.886 6 Q CB 0.635 29.459 28.738 0.144 0.000 1.227 6 Q HN 0.760 nan 8.270 nan 0.000 0.457 7 F N -1.710 118.259 119.950 0.032 0.000 2.662 7 F HA 0.559 5.086 4.527 0.000 0.000 0.312 7 F C -1.376 174.379 175.800 -0.074 0.000 1.113 7 F CA -1.668 56.308 58.000 -0.041 0.000 0.951 7 F CB 0.983 39.923 39.000 -0.098 0.000 1.344 7 F HN 0.401 nan 8.300 nan 0.000 0.462 8 V N 4.092 124.033 119.914 0.044 0.000 2.368 8 V HA 0.290 4.410 4.120 0.000 0.000 0.266 8 V C 0.214 176.271 176.094 -0.062 0.000 1.045 8 V CA -0.188 62.058 62.300 -0.090 0.000 0.899 8 V CB 0.733 32.527 31.823 -0.048 0.000 1.006 8 V HN 1.001 nan 8.190 nan 0.000 0.470 9 L N 7.050 128.119 121.223 -0.257 0.000 2.068 9 L HA 0.284 4.624 4.340 0.000 0.000 0.204 9 L C 0.756 177.559 176.870 -0.112 0.000 1.076 9 L CA 1.804 56.539 54.840 -0.176 0.000 0.753 9 L CB 0.322 42.180 42.059 -0.335 0.000 0.910 9 L HN 0.561 nan 8.230 nan 0.000 0.439 10 V N 1.271 121.076 119.914 -0.182 0.000 2.326 10 V HA 0.273 4.393 4.120 0.000 0.000 0.281 10 V C -1.014 175.024 176.094 -0.094 0.000 1.015 10 V CA -0.868 61.361 62.300 -0.118 0.000 0.823 10 V CB 0.975 32.712 31.823 -0.143 0.000 1.009 10 V HN 0.165 nan 8.190 nan 0.000 0.436 11 D N 4.147 124.516 120.400 -0.051 0.000 2.393 11 D HA 0.152 4.792 4.640 0.000 0.000 0.232 11 D C 0.425 176.707 176.300 -0.031 0.000 1.192 11 D CA -0.057 53.920 54.000 -0.039 0.000 0.882 11 D CB 0.564 41.352 40.800 -0.021 0.000 1.038 11 D HN 0.374 nan 8.370 nan 0.000 0.499 12 N N 2.812 121.491 118.700 -0.036 0.000 2.451 12 N HA 0.236 4.976 4.740 0.000 0.000 0.264 12 N C 0.298 175.796 175.510 -0.020 0.000 1.167 12 N CA 0.059 53.094 53.050 -0.025 0.000 0.898 12 N CB 0.556 39.026 38.487 -0.028 0.000 1.176 12 N HN 0.643 nan 8.380 nan 0.000 0.507 13 G N 0.379 109.168 108.800 -0.018 0.000 2.387 13 G HA2 -0.174 3.786 3.960 0.000 0.000 0.270 13 G HA3 -0.174 3.786 3.960 0.000 0.000 0.270 13 G C 1.189 176.079 174.900 -0.016 0.000 0.957 13 G CA 0.592 45.683 45.100 -0.015 0.000 1.352 13 G HN 0.609 nan 8.290 nan 0.000 0.457 14 G N 0.545 109.334 108.800 -0.019 0.000 2.542 14 G HA2 -0.114 3.846 3.960 0.000 0.000 0.251 14 G HA3 -0.114 3.846 3.960 0.000 0.000 0.251 14 G C 1.081 175.967 174.900 -0.022 0.000 1.016 14 G CA 1.960 47.048 45.100 -0.020 0.000 0.646 14 G HN 2.646 nan 8.290 nan 0.000 0.553 15 T N -3.055 111.486 114.554 -0.021 0.000 2.821 15 T HA 0.645 4.995 4.350 0.000 0.000 0.307 15 T C 0.906 175.590 174.700 -0.026 0.000 1.034 15 T CA 0.554 62.641 62.100 -0.021 0.000 0.953 15 T CB 1.166 70.025 68.868 -0.015 0.000 0.968 15 T HN 2.176 nan 8.240 nan 0.000 0.462 16 G N 2.772 111.552 108.800 -0.033 0.000 2.203 16 G HA2 -0.152 3.808 3.960 0.000 0.000 0.231 16 G HA3 -0.152 3.808 3.960 0.000 0.000 0.231 16 G C -0.528 174.337 174.900 -0.058 0.000 1.058 16 G CA -0.571 44.506 45.100 -0.039 0.000 0.781 16 G HN 0.798 nan 8.290 nan 0.000 0.496 17 D N -0.368 119.992 120.400 -0.068 0.000 2.304 17 D HA 0.454 5.094 4.640 0.000 0.000 0.250 17 D C 0.603 176.818 176.300 -0.142 0.000 1.107 17 D CA -0.091 53.854 54.000 -0.092 0.000 0.885 17 D CB 1.804 42.560 40.800 -0.075 0.000 1.192 17 D HN 0.116 nan 8.370 nan 0.000 0.436 18 V N 2.496 122.278 119.914 -0.219 0.000 2.348 18 V HA 0.287 4.407 4.120 0.000 0.000 0.270 18 V C 0.682 176.571 176.094 -0.342 0.000 1.037 18 V CA -0.475 61.611 62.300 -0.357 0.000 0.872 18 V CB 0.911 32.323 31.823 -0.685 0.000 1.002 18 V HN 0.645 nan 8.190 nan 0.000 0.464 19 T N 3.599 117.990 114.554 -0.272 0.000 2.895 19 T HA 0.715 5.065 4.350 0.000 0.000 0.283 19 T C -0.817 173.708 174.700 -0.291 0.000 1.014 19 T CA -0.576 61.366 62.100 -0.264 0.000 1.037 19 T CB 1.815 70.591 68.868 -0.152 0.000 1.006 19 T HN 0.313 nan 8.240 nan 0.000 0.468 20 V N 2.714 122.389 119.914 -0.399 0.000 2.540 20 V HA 0.809 4.929 4.120 0.000 0.000 0.302 20 V C 0.025 176.063 176.094 -0.093 0.000 1.035 20 V CA -0.569 61.546 62.300 -0.309 0.000 0.873 20 V CB 1.421 32.902 31.823 -0.569 0.000 0.992 20 V HN 1.336 nan 8.190 nan 0.000 0.428 21 A N 7.085 129.955 122.820 0.083 0.000 2.356 21 A HA 0.952 5.272 4.320 0.000 0.000 0.323 21 A C -2.894 174.741 177.584 0.084 0.000 1.119 21 A CA -2.088 50.033 52.037 0.139 0.000 0.790 21 A CB 1.645 20.653 19.000 0.014 0.000 1.273 21 A HN 0.629 nan 8.150 nan 0.000 0.452 22 P HA 0.035 nan 4.420 nan 0.000 0.262 22 P C 0.526 177.559 177.300 -0.446 0.000 1.182 22 P CA 0.835 63.492 63.100 -0.739 0.000 0.761 22 P CB 0.801 31.798 31.700 -1.173 0.000 0.795 23 S N 0.979 116.478 115.700 -0.334 0.000 2.744 23 S HA 0.257 4.727 4.470 0.000 0.000 0.265 23 S C 0.253 174.806 174.600 -0.078 0.000 1.065 23 S CA -0.200 57.910 58.200 -0.150 0.000 1.191 23 S CB -0.014 63.160 63.200 -0.042 0.000 1.150 23 S HN 0.434 nan 8.310 nan 0.000 0.646 24 N N -0.471 118.203 118.700 -0.043 0.000 3.340 24 N HA 0.340 5.080 4.740 0.000 0.000 0.234 24 N C -2.075 173.571 175.510 0.227 0.000 1.196 24 N CA -0.457 52.640 53.050 0.078 0.000 0.958 24 N CB 1.101 39.635 38.487 0.079 0.000 1.608 24 N HN 0.036 nan 8.380 nan 0.000 0.515 25 F N 1.184 121.192 119.950 0.096 0.000 2.859 25 F HA 0.543 5.070 4.527 0.000 0.000 0.324 25 F C 0.146 175.970 175.800 0.041 0.000 1.158 25 F CA -0.395 57.667 58.000 0.103 0.000 1.147 25 F CB -0.140 38.972 39.000 0.188 0.000 1.137 25 F HN 0.569 nan 8.300 nan 0.000 0.516 26 A N 1.145 124.100 122.820 0.225 0.000 2.511 26 A HA 0.279 4.599 4.320 0.000 0.000 0.242 26 A C 0.990 178.627 177.584 0.089 0.000 1.069 26 A CA 0.579 52.676 52.037 0.100 0.000 0.763 26 A CB -0.158 18.887 19.000 0.075 0.000 1.001 26 A HN 0.504 nan 8.150 nan 0.000 0.498 27 N N 0.686 119.399 118.700 0.022 0.000 2.782 27 N HA -0.214 4.526 4.740 0.000 0.000 0.251 27 N C 0.862 176.386 175.510 0.024 0.000 1.101 27 N CA 2.042 55.100 53.050 0.013 0.000 0.764 27 N CB -1.493 37.014 38.487 0.034 0.000 1.122 27 N HN 2.137 nan 8.380 nan 0.000 0.561 28 G N -1.482 107.316 108.800 -0.003 0.000 2.168 28 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 28 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 28 G C -0.048 175.027 174.900 0.292 0.000 0.997 28 G CA 0.467 45.598 45.100 0.052 0.000 0.708 28 G HN 0.496 nan 8.290 nan 0.000 0.520 29 V N 0.906 121.000 119.914 0.300 0.000 2.313 29 V HA 0.722 4.842 4.120 0.000 0.000 0.278 29 V C 0.778 176.963 176.094 0.152 0.000 1.017 29 V CA -0.500 61.921 62.300 0.201 0.000 0.823 29 V CB 1.165 33.071 31.823 0.139 0.000 1.010 29 V HN 1.009 nan 8.190 nan 0.000 0.443 30 A N 4.499 127.236 122.820 -0.139 0.000 2.450 30 A HA 0.544 4.864 4.320 0.000 0.000 0.255 30 A C 0.108 177.574 177.584 -0.197 0.000 1.096 30 A CA -0.028 51.620 52.037 -0.649 0.000 0.778 30 A CB 0.339 18.458 19.000 -1.467 0.000 1.031 30 A HN 0.849 nan 8.150 nan 0.000 0.494 31 E N 2.304 122.449 120.200 -0.091 0.000 2.312 31 E HA 0.538 4.888 4.350 0.000 0.000 0.267 31 E C -1.659 174.999 176.600 0.097 0.000 0.894 31 E CA -0.610 55.870 56.400 0.133 0.000 0.773 31 E CB 1.313 31.092 29.700 0.131 0.000 1.241 31 E HN 0.753 nan 8.360 nan 0.000 0.432 32 W N 4.726 126.124 121.300 0.163 0.000 3.097 32 W HA 0.451 5.111 4.660 0.000 0.000 0.335 32 W C -0.540 176.005 176.519 0.043 0.000 1.114 32 W CA -0.696 56.711 57.345 0.104 0.000 1.231 32 W CB 1.614 31.147 29.460 0.122 0.000 1.388 32 W HN 0.479 nan 8.180 nan 0.000 0.485 33 I N 0.039 120.733 120.570 0.208 0.000 2.828 33 I HA 0.637 4.807 4.170 0.000 0.000 0.302 33 I C 0.241 176.402 176.117 0.073 0.000 1.101 33 I CA -0.816 60.563 61.300 0.132 0.000 1.031 33 I CB 1.978 40.035 38.000 0.096 0.000 1.231 33 I HN 0.199 nan 8.210 nan 0.000 0.427 34 S N 2.325 118.068 115.700 0.071 0.000 2.632 34 S HA 0.304 4.774 4.470 0.000 0.000 0.267 34 S C 0.325 174.939 174.600 0.023 0.000 1.276 34 S CA -0.662 57.548 58.200 0.017 0.000 0.998 34 S CB 1.159 64.382 63.200 0.038 0.000 0.953 34 S HN 0.649 nan 8.310 nan 0.000 0.547 35 S N 2.479 118.177 115.700 -0.003 0.000 4.051 35 S HA 0.238 4.708 4.470 0.000 0.000 0.215 35 S C -0.365 174.240 174.600 0.008 0.000 1.289 35 S CA -0.347 57.852 58.200 -0.002 0.000 0.907 35 S CB -1.500 61.691 63.200 -0.015 0.000 1.603 35 S HN 0.663 nan 8.310 nan 0.000 0.453 36 N N 0.076 118.787 118.700 0.019 0.000 2.831 36 N HA 0.426 5.166 4.740 0.000 0.000 0.276 36 N C -0.634 174.882 175.510 0.010 0.000 1.416 36 N CA -0.812 52.248 53.050 0.016 0.000 0.799 36 N CB 0.975 39.480 38.487 0.029 0.000 1.554 36 N HN 0.303 nan 8.380 nan 0.000 0.541 37 S N -0.386 115.315 115.700 0.003 0.000 2.579 37 S HA 0.176 4.646 4.470 0.000 0.000 0.275 37 S C 1.063 175.665 174.600 0.004 0.000 1.345 37 S CA -0.236 57.964 58.200 0.001 0.000 1.031 37 S CB 1.204 64.401 63.200 -0.005 0.000 0.892 37 S HN 0.553 nan 8.310 nan 0.000 0.529 38 R N 1.358 121.863 120.500 0.008 0.000 2.193 38 R HA -0.078 4.262 4.340 0.000 0.000 0.229 38 R C 2.461 178.764 176.300 0.006 0.000 1.110 38 R CA 1.669 57.777 56.100 0.014 0.000 0.988 38 R CB -0.806 29.505 30.300 0.018 0.000 0.871 38 R HN 0.904 nan 8.270 nan 0.000 0.458 39 S N -0.940 114.758 115.700 -0.003 0.000 2.453 39 S HA -0.092 4.378 4.470 0.000 0.000 0.231 39 S C 1.415 175.992 174.600 -0.038 0.000 1.005 39 S CA 0.663 58.855 58.200 -0.013 0.000 0.949 39 S CB 0.058 63.250 63.200 -0.013 0.000 0.774 39 S HN 0.417 nan 8.310 nan 0.000 0.510 40 Q N 0.417 120.192 119.800 -0.041 0.000 2.217 40 Q HA 0.491 4.831 4.340 0.000 0.000 0.217 40 Q C 0.329 176.290 176.000 -0.065 0.000 0.844 40 Q CA -0.028 55.732 55.803 -0.071 0.000 0.957 40 Q CB 0.882 29.585 28.738 -0.057 0.000 1.127 40 Q HN 0.643 nan 8.270 nan 0.000 0.503 41 A N 0.441 123.248 122.820 -0.022 0.000 2.351 41 A HA 0.324 4.644 4.320 0.000 0.000 0.257 41 A C -0.857 176.733 177.584 0.009 0.000 1.087 41 A CA -0.203 51.856 52.037 0.036 0.000 0.798 41 A CB 0.167 19.201 19.000 0.057 0.000 1.033 41 A HN 0.164 nan 8.150 nan 0.000 0.488 42 Y N 0.430 120.707 120.300 -0.039 0.000 2.301 42 Y HA 0.472 5.022 4.550 0.000 0.000 0.328 42 Y C 0.697 176.596 175.900 -0.001 0.000 1.242 42 Y CA 0.765 58.841 58.100 -0.039 0.000 1.323 42 Y CB 1.040 39.463 38.460 -0.061 0.000 1.266 42 Y HN 0.697 nan 8.280 nan 0.000 0.527 43 K N 0.991 121.493 120.400 0.170 0.000 2.501 43 K HA 0.735 5.055 4.320 0.000 0.000 0.252 43 K C -2.295 174.417 176.600 0.186 0.000 0.934 43 K CA -0.597 55.791 56.287 0.168 0.000 0.797 43 K CB 1.622 34.201 32.500 0.132 0.000 1.270 43 K HN 0.439 nan 8.250 nan 0.000 0.431 44 V N 2.457 122.523 119.914 0.254 0.000 2.638 44 V HA 0.542 4.662 4.120 0.000 0.000 0.306 44 V C -0.751 175.591 176.094 0.413 0.000 1.052 44 V CA -0.705 61.758 62.300 0.272 0.000 0.885 44 V CB 1.855 33.797 31.823 0.198 0.000 0.999 44 V HN 0.980 nan 8.190 nan 0.000 0.424 45 T N 0.371 115.118 114.554 0.321 0.000 2.893 45 T HA 0.715 5.065 4.350 0.000 0.000 0.293 45 T C -0.874 173.995 174.700 0.282 0.000 1.027 45 T CA -0.719 61.575 62.100 0.323 0.000 0.988 45 T CB 1.642 70.637 68.868 0.212 0.000 1.043 45 T HN 0.861 nan 8.240 nan 0.000 0.461 46 C N 2.933 122.404 119.300 0.285 0.000 2.783 46 C HA 0.929 5.389 4.460 0.000 0.000 0.312 46 C C -0.726 174.349 174.990 0.141 0.000 1.182 46 C CA 0.069 59.217 59.018 0.218 0.000 1.432 46 C CB 0.689 28.593 27.740 0.273 0.000 1.933 46 C HN 1.429 nan 8.230 nan 0.000 0.473 47 S N 4.018 119.797 115.700 0.132 0.000 2.537 47 S HA 0.850 5.320 4.470 0.000 0.000 0.270 47 S C -1.508 173.101 174.600 0.015 0.000 1.142 47 S CA -0.566 57.684 58.200 0.084 0.000 0.870 47 S CB 1.298 64.545 63.200 0.079 0.000 1.112 47 S HN 1.093 nan 8.310 nan 0.000 0.466 48 V N 2.148 122.009 119.914 -0.089 0.000 2.735 48 V HA 0.856 4.976 4.120 0.000 0.000 0.310 48 V C -0.157 175.818 176.094 -0.198 0.000 1.061 48 V CA -0.839 61.270 62.300 -0.319 0.000 0.913 48 V CB 1.594 33.092 31.823 -0.542 0.000 1.005 48 V HN 1.179 nan 8.190 nan 0.000 0.428 49 R N 2.661 123.043 120.500 -0.196 0.000 2.668 49 R HA 0.589 4.929 4.340 0.000 0.000 0.272 49 R C -1.134 175.096 176.300 -0.117 0.000 1.019 49 R CA -0.850 55.178 56.100 -0.120 0.000 0.894 49 R CB 2.054 32.313 30.300 -0.069 0.000 1.228 49 R HN 0.633 nan 8.270 nan 0.000 0.460 50 Q N 1.985 121.730 119.800 -0.092 0.000 2.452 50 Q HA 0.096 4.436 4.340 0.000 0.000 0.230 50 Q C 0.459 176.427 176.000 -0.054 0.000 1.180 50 Q CA 0.134 55.890 55.803 -0.078 0.000 0.914 50 Q CB 0.937 29.633 28.738 -0.071 0.000 1.408 50 Q HN 0.821 nan 8.270 nan 0.000 0.520 51 S N 1.372 117.044 115.700 -0.047 0.000 2.368 51 S HA -0.089 4.381 4.470 0.000 0.000 0.225 51 S C 1.054 175.643 174.600 -0.019 0.000 1.030 51 S CA 0.812 58.996 58.200 -0.027 0.000 0.999 51 S CB -0.047 63.143 63.200 -0.017 0.000 0.844 51 S HN 0.515 nan 8.310 nan 0.000 0.459 52 S N -0.497 115.191 115.700 -0.019 0.000 2.823 52 S HA 0.782 5.252 4.470 0.000 0.000 0.316 52 S C 1.040 175.628 174.600 -0.021 0.000 1.116 52 S CA -0.197 57.997 58.200 -0.010 0.000 0.911 52 S CB 1.006 64.208 63.200 0.004 0.000 1.276 52 S HN 0.460 nan 8.310 nan 0.000 0.565 53 A N 0.094 122.907 122.820 -0.011 0.000 1.968 53 A HA 0.134 4.454 4.320 0.000 0.000 0.217 53 A C 1.778 179.337 177.584 -0.043 0.000 1.169 53 A CA 0.998 53.023 52.037 -0.019 0.000 0.638 53 A CB -0.616 18.385 19.000 0.002 0.000 0.812 53 A HN 0.810 nan 8.150 nan 0.000 0.446 54 Q N -0.625 119.162 119.800 -0.022 0.000 2.198 54 Q HA 0.220 4.560 4.340 0.000 0.000 0.209 54 Q C -0.884 175.078 176.000 -0.063 0.000 0.848 54 Q CA -0.186 55.585 55.803 -0.053 0.000 0.974 54 Q CB 0.341 29.131 28.738 0.087 0.000 1.115 54 Q HN 0.702 nan 8.270 nan 0.000 0.494 55 N N 0.106 118.778 118.700 -0.047 0.000 2.455 55 N HA 0.511 5.251 4.740 0.000 0.000 0.278 55 N C -1.274 174.206 175.510 -0.051 0.000 1.291 55 N CA -0.774 52.257 53.050 -0.032 0.000 0.780 55 N CB 1.821 40.309 38.487 0.001 0.000 1.520 55 N HN -0.129 nan 8.380 nan 0.000 0.486 56 R N 0.718 121.192 120.500 -0.043 0.000 2.686 56 R HA 0.466 4.806 4.340 0.000 0.000 0.283 56 R C -1.241 175.027 176.300 -0.054 0.000 0.978 56 R CA -0.830 55.219 56.100 -0.085 0.000 0.897 56 R CB 2.301 32.535 30.300 -0.109 0.000 1.192 56 R HN 0.388 nan 8.270 nan 0.000 0.457 57 K N 2.529 122.867 120.400 -0.103 0.000 2.471 57 K HA 0.332 4.652 4.320 0.000 0.000 0.252 57 K C -1.598 174.949 176.600 -0.089 0.000 0.938 57 K CA -0.594 55.678 56.287 -0.026 0.000 0.796 57 K CB 1.202 33.699 32.500 -0.005 0.000 1.161 57 K HN 0.450 nan 8.250 nan 0.000 0.425 58 Y N 0.987 121.294 120.300 0.010 0.000 2.330 58 Y HA 0.296 4.846 4.550 0.000 0.000 0.336 58 Y C -0.007 175.906 175.900 0.022 0.000 1.036 58 Y CA -0.307 57.802 58.100 0.015 0.000 1.125 58 Y CB 2.264 40.728 38.460 0.007 0.000 1.194 58 Y HN 0.394 nan 8.280 nan 0.000 0.469 59 S N 4.668 120.468 115.700 0.167 0.000 2.566 59 S HA 0.615 5.085 4.470 0.000 0.000 0.324 59 S C -0.746 173.934 174.600 0.133 0.000 1.081 59 S CA -0.532 57.741 58.200 0.122 0.000 1.105 59 S CB 0.165 63.416 63.200 0.085 0.000 0.981 59 S HN 0.439 nan 8.310 nan 0.000 0.464 60 I N 3.444 124.084 120.570 0.116 0.000 2.474 60 I HA 0.498 4.668 4.170 0.000 0.000 0.294 60 I C -0.311 175.867 176.117 0.103 0.000 1.005 60 I CA -0.487 60.878 61.300 0.108 0.000 1.113 60 I CB 1.758 39.798 38.000 0.068 0.000 1.289 60 I HN 0.313 nan 8.210 nan 0.000 0.436 61 K N 5.148 125.622 120.400 0.123 0.000 2.468 61 K HA 0.762 5.082 4.320 0.000 0.000 0.252 61 K C -1.625 175.061 176.600 0.142 0.000 0.932 61 K CA -0.800 55.568 56.287 0.134 0.000 0.794 61 K CB 3.061 35.649 32.500 0.147 0.000 1.241 61 K HN 0.228 nan 8.250 nan 0.000 0.428 62 V N 2.021 122.014 119.914 0.133 0.000 2.656 62 V HA 0.333 4.453 4.120 0.000 0.000 0.307 62 V C -0.737 175.410 176.094 0.088 0.000 1.051 62 V CA -0.855 61.516 62.300 0.118 0.000 0.893 62 V CB 1.924 33.807 31.823 0.100 0.000 0.999 62 V HN 0.735 nan 8.190 nan 0.000 0.426 63 E N 2.820 123.046 120.200 0.043 0.000 2.185 63 E HA 0.544 4.894 4.350 0.000 0.000 0.261 63 E C -1.442 175.044 176.600 -0.189 0.000 0.879 63 E CA -0.556 55.772 56.400 -0.120 0.000 0.756 63 E CB 2.531 32.169 29.700 -0.104 0.000 1.152 63 E HN 0.436 nan 8.360 nan 0.000 0.416 64 V N 5.799 125.556 119.914 -0.262 0.000 2.328 64 V HA 0.314 4.434 4.120 0.000 0.000 0.278 64 V C -2.007 173.812 176.094 -0.458 0.000 1.021 64 V CA -1.665 60.401 62.300 -0.389 0.000 0.838 64 V CB 1.014 32.775 31.823 -0.104 0.000 0.999 64 V HN 0.557 nan 8.190 nan 0.000 0.447 65 P HA 0.392 nan 4.420 nan 0.000 0.282 65 P C -1.210 175.731 177.300 -0.598 0.000 1.259 65 P CA -0.932 61.856 63.100 -0.521 0.000 0.826 65 P CB 1.804 33.233 31.700 -0.451 0.000 1.064 66 K N 2.340 122.279 120.400 -0.768 0.000 2.404 66 K HA 0.306 4.626 4.320 0.000 0.000 0.257 66 K C -0.416 175.832 176.600 -0.587 0.000 1.026 66 K CA -0.852 54.866 56.287 -0.947 0.000 0.951 66 K CB -0.394 30.869 32.500 -2.063 0.000 1.203 66 K HN 0.330 nan 8.250 nan 0.000 0.446 67 V N 1.637 121.330 119.914 -0.369 0.000 2.811 67 V HA 0.853 4.973 4.120 0.000 0.000 0.302 67 V C -0.005 175.977 176.094 -0.187 0.000 1.063 67 V CA 0.035 62.194 62.300 -0.235 0.000 1.088 67 V CB 0.726 32.458 31.823 -0.151 0.000 0.982 67 V HN 0.837 nan 8.190 nan 0.000 0.485 68 A N 3.059 125.798 122.820 -0.134 0.000 2.581 68 A HA 0.819 5.139 4.320 0.000 0.000 0.290 68 A C -0.348 177.199 177.584 -0.062 0.000 1.119 68 A CA -0.529 51.453 52.037 -0.093 0.000 0.670 68 A CB 1.534 20.480 19.000 -0.090 0.000 1.280 68 A HN 0.980 nan 8.150 nan 0.000 0.425 69 T N 1.417 115.945 114.554 -0.042 0.000 2.786 69 T HA 0.585 4.935 4.350 0.000 0.000 0.283 69 T C -0.588 174.100 174.700 -0.021 0.000 0.992 69 T CA -0.161 61.921 62.100 -0.029 0.000 0.954 69 T CB 1.143 69.997 68.868 -0.023 0.000 0.934 69 T HN 0.655 nan 8.240 nan 0.000 0.440 70 Q N 2.344 122.134 119.800 -0.016 0.000 2.331 70 Q HA 0.419 4.759 4.340 0.000 0.000 0.267 70 Q C -0.968 175.029 176.000 -0.005 0.000 1.006 70 Q CA -0.614 55.184 55.803 -0.009 0.000 0.818 70 Q CB 1.199 29.932 28.738 -0.007 0.000 1.276 70 Q HN 0.494 nan 8.270 nan 0.000 0.450 71 T N 3.649 118.201 114.554 -0.002 0.000 2.738 71 T HA 0.291 4.641 4.350 0.000 0.000 0.294 71 T C -0.644 174.057 174.700 0.001 0.000 0.914 71 T CA -0.189 61.910 62.100 -0.001 0.000 1.052 71 T CB 0.150 69.018 68.868 -0.000 0.000 0.897 71 T HN 0.361 nan 8.240 nan 0.000 0.522 72 V N 2.709 122.624 119.914 0.001 0.000 2.409 72 V HA 0.645 4.765 4.120 0.000 0.000 0.291 72 V C 1.099 177.194 176.094 0.002 0.000 1.020 72 V CA -0.692 61.609 62.300 0.003 0.000 0.848 72 V CB 1.147 32.972 31.823 0.003 0.000 0.990 72 V HN 1.046 nan 8.190 nan 0.000 0.430 73 G N 3.424 112.225 108.800 0.003 0.000 2.249 73 G HA2 0.041 4.001 3.960 0.000 0.000 0.273 73 G HA3 0.041 4.001 3.960 0.000 0.000 0.273 73 G C 1.174 176.075 174.900 0.002 0.000 1.036 73 G CA 0.714 45.816 45.100 0.003 0.000 0.824 73 G HN 2.371 nan 8.290 nan 0.000 0.504 74 G N -3.364 105.437 108.800 0.002 0.000 2.184 74 G HA2 -0.015 3.945 3.960 0.000 0.000 0.264 74 G HA3 -0.015 3.945 3.960 0.000 0.000 0.264 74 G C 0.360 175.260 174.900 0.000 0.000 0.975 74 G CA 0.704 45.804 45.100 0.001 0.000 0.642 74 G HN 1.705 nan 8.290 nan 0.000 0.536 75 V N 0.467 120.381 119.914 -0.000 0.000 2.715 75 V HA 0.545 4.665 4.120 0.000 0.000 0.310 75 V C 0.093 176.186 176.094 -0.002 0.000 1.054 75 V CA -1.031 61.268 62.300 -0.001 0.000 0.928 75 V CB 1.944 33.766 31.823 -0.001 0.000 1.007 75 V HN 0.326 nan 8.190 nan 0.000 0.437 76 E N 3.990 124.188 120.200 -0.004 0.000 2.174 76 E HA 0.578 4.928 4.350 0.000 0.000 0.282 76 E C -1.291 175.305 176.600 -0.007 0.000 0.992 76 E CA -0.348 56.048 56.400 -0.006 0.000 0.803 76 E CB 1.676 31.372 29.700 -0.007 0.000 1.090 76 E HN 0.431 nan 8.360 nan 0.000 0.396 77 L N 4.690 125.908 121.223 -0.008 0.000 2.362 77 L HA 0.462 4.802 4.340 0.000 0.000 0.271 77 L C -2.241 174.620 176.870 -0.016 0.000 1.002 77 L CA -2.493 52.341 54.840 -0.010 0.000 0.818 77 L CB 1.936 43.991 42.059 -0.007 0.000 1.298 77 L HN 0.329 nan 8.230 nan 0.000 0.420 78 P HA 0.197 nan 4.420 nan 0.000 0.276 78 P C -0.867 176.415 177.300 -0.030 0.000 1.235 78 P CA -0.012 63.072 63.100 -0.026 0.000 0.772 78 P CB 2.156 33.843 31.700 -0.022 0.000 0.871 79 V N 2.343 122.231 119.914 -0.044 0.000 3.202 79 V HA 0.700 4.820 4.120 0.000 0.000 0.306 79 V C -1.059 174.984 176.094 -0.084 0.000 1.283 79 V CA -0.998 61.273 62.300 -0.048 0.000 1.065 79 V CB 2.498 34.301 31.823 -0.033 0.000 1.079 79 V HN 0.655 nan 8.190 nan 0.000 0.448 80 A N 0.931 123.696 122.820 -0.091 0.000 2.291 80 A HA 0.780 5.100 4.320 0.000 0.000 0.311 80 A C 0.823 178.324 177.584 -0.137 0.000 1.224 80 A CA 0.260 52.203 52.037 -0.157 0.000 0.821 80 A CB 1.314 20.219 19.000 -0.158 0.000 1.172 80 A HN 1.585 nan 8.150 nan 0.000 0.494 81 A N 3.224 125.912 122.820 -0.221 0.000 1.917 81 A HA 0.155 4.475 4.320 0.000 0.000 0.219 81 A C 0.883 178.479 177.584 0.020 0.000 1.182 81 A CA 1.765 53.719 52.037 -0.138 0.000 0.633 81 A CB -0.397 18.461 19.000 -0.236 0.000 0.819 81 A HN 1.450 nan 8.150 nan 0.000 0.448 82 W N -3.987 117.289 121.300 -0.040 0.000 2.937 82 W HA 0.728 5.388 4.660 0.000 0.000 0.360 82 W C -1.091 175.370 176.519 -0.096 0.000 1.215 82 W CA -1.139 56.184 57.345 -0.036 0.000 1.183 82 W CB 0.489 29.938 29.460 -0.018 0.000 1.458 82 W HN -0.089 nan 8.180 nan 0.000 0.574 83 R N 0.961 121.662 120.500 0.334 0.000 2.725 83 R HA 0.501 4.841 4.340 0.000 0.000 0.277 83 R C -0.923 175.349 176.300 -0.046 0.000 0.987 83 R CA -0.689 55.405 56.100 -0.010 0.000 0.901 83 R CB 2.647 32.727 30.300 -0.367 0.000 1.207 83 R HN 0.431 nan 8.270 nan 0.000 0.463 84 S N 1.800 117.422 115.700 -0.131 0.000 2.475 84 S HA 0.536 5.006 4.470 0.000 0.000 0.298 84 S C -1.411 172.991 174.600 -0.330 0.000 1.119 84 S CA -0.442 57.711 58.200 -0.079 0.000 1.085 84 S CB 0.478 63.733 63.200 0.092 0.000 1.028 84 S HN 0.415 nan 8.310 nan 0.000 0.489 85 Y N 3.543 123.885 120.300 0.069 0.000 2.341 85 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 85 Y C -0.274 175.657 175.900 0.051 0.000 0.965 85 Y CA -0.977 57.158 58.100 0.057 0.000 1.108 85 Y CB 1.490 39.980 38.460 0.049 0.000 1.180 85 Y HN 0.567 nan 8.280 nan 0.000 0.458 86 L N 4.817 126.149 121.223 0.181 0.000 2.296 86 L HA 0.562 4.902 4.340 0.000 0.000 0.286 86 L C -1.123 175.823 176.870 0.127 0.000 1.023 86 L CA -0.360 54.556 54.840 0.127 0.000 0.812 86 L CB 0.840 42.952 42.059 0.089 0.000 1.223 86 L HN 0.604 nan 8.230 nan 0.000 0.421 87 N N 6.985 125.746 118.700 0.102 0.000 2.491 87 N HA 0.512 5.252 4.740 0.000 0.000 0.274 87 N C -1.266 174.283 175.510 0.066 0.000 1.023 87 N CA -0.329 52.773 53.050 0.086 0.000 0.902 87 N CB 1.832 40.363 38.487 0.073 0.000 1.267 87 N HN 0.746 nan 8.380 nan 0.000 0.503 88 M N 0.082 119.721 119.600 0.065 0.000 2.464 88 M HA 0.609 5.089 4.480 0.000 0.000 0.308 88 M C -1.114 175.223 176.300 0.062 0.000 1.127 88 M CA -0.590 54.741 55.300 0.053 0.000 0.913 88 M CB 2.699 35.322 32.600 0.038 0.000 1.689 88 M HN 0.038 nan 8.290 nan 0.000 0.445 89 E N 2.870 123.104 120.200 0.058 0.000 2.241 89 E HA 0.515 4.865 4.350 0.000 0.000 0.263 89 E C -1.943 174.700 176.600 0.072 0.000 0.882 89 E CA -0.856 55.587 56.400 0.072 0.000 0.769 89 E CB 3.142 32.878 29.700 0.059 0.000 1.185 89 E HN 0.680 nan 8.360 nan 0.000 0.415 90 L N 2.477 123.764 121.223 0.106 0.000 2.305 90 L HA 0.403 4.743 4.340 0.000 0.000 0.284 90 L C -0.859 176.095 176.870 0.140 0.000 1.013 90 L CA -0.011 54.889 54.840 0.101 0.000 0.819 90 L CB 1.719 43.818 42.059 0.067 0.000 1.227 90 L HN 0.345 nan 8.230 nan 0.000 0.417 91 T N 6.769 121.379 114.554 0.094 0.000 2.756 91 T HA 0.603 4.953 4.350 0.000 0.000 0.290 91 T C -0.108 174.642 174.700 0.083 0.000 0.985 91 T CA -0.043 62.107 62.100 0.084 0.000 0.955 91 T CB 0.403 69.304 68.868 0.055 0.000 0.930 91 T HN 0.411 nan 8.240 nan 0.000 0.451 92 I N 6.000 126.627 120.570 0.095 0.000 2.433 92 I HA 0.365 4.535 4.170 0.000 0.000 0.292 92 I C -2.113 174.037 176.117 0.055 0.000 1.001 92 I CA -2.860 58.491 61.300 0.085 0.000 1.119 92 I CB 2.423 40.495 38.000 0.121 0.000 1.289 92 I HN 0.328 nan 8.210 nan 0.000 0.438 93 P HA 0.092 nan 4.420 nan 0.000 0.272 93 P C 0.922 178.188 177.300 -0.056 0.000 1.223 93 P CA -0.103 63.035 63.100 0.064 0.000 0.784 93 P CB 0.920 32.742 31.700 0.203 0.000 0.923 94 I N -2.412 117.989 120.570 -0.282 0.000 2.756 94 I HA -0.152 4.018 4.170 0.000 0.000 0.262 94 I C 1.151 176.997 176.117 -0.453 0.000 1.225 94 I CA 1.307 62.360 61.300 -0.411 0.000 1.472 94 I CB -0.947 36.732 38.000 -0.535 0.000 1.094 94 I HN -0.016 nan 8.210 nan 0.000 0.454 95 F N 2.439 122.398 119.950 0.015 0.000 2.748 95 F HA 0.355 4.882 4.527 0.000 0.000 0.299 95 F C 1.807 177.616 175.800 0.015 0.000 1.154 95 F CA -0.075 57.932 58.000 0.013 0.000 1.446 95 F CB -0.715 38.291 39.000 0.010 0.000 1.112 95 F HN 0.020 nan 8.300 nan 0.000 0.584 96 A N 0.600 123.488 122.820 0.114 0.000 2.454 96 A HA 0.353 4.673 4.320 0.000 0.000 0.260 96 A C 0.739 178.356 177.584 0.055 0.000 1.106 96 A CA -0.082 52.006 52.037 0.085 0.000 0.780 96 A CB -0.203 18.837 19.000 0.066 0.000 1.044 96 A HN 0.149 nan 8.150 nan 0.000 0.498 97 T N 1.651 116.238 114.554 0.055 0.000 2.726 97 T HA 0.054 4.404 4.350 0.000 0.000 0.294 97 T C 1.563 176.280 174.700 0.028 0.000 1.013 97 T CA -0.173 61.950 62.100 0.039 0.000 0.996 97 T CB 0.252 69.144 68.868 0.039 0.000 1.016 97 T HN 0.721 nan 8.240 nan 0.000 0.529 98 N N 0.794 119.506 118.700 0.021 0.000 2.216 98 N HA -0.084 4.656 4.740 0.000 0.000 0.183 98 N C 2.232 177.747 175.510 0.009 0.000 1.017 98 N CA 1.334 54.393 53.050 0.015 0.000 0.861 98 N CB -0.467 38.027 38.487 0.012 0.000 0.986 98 N HN 0.617 nan 8.380 nan 0.000 0.428 99 S N 0.065 115.771 115.700 0.010 0.000 2.423 99 S HA -0.044 4.426 4.470 0.000 0.000 0.231 99 S C 1.327 175.931 174.600 0.007 0.000 1.014 99 S CA 0.813 59.016 58.200 0.006 0.000 0.965 99 S CB -0.071 63.134 63.200 0.007 0.000 0.785 99 S HN 0.101 nan 8.310 nan 0.000 0.495 100 D N 1.184 121.593 120.400 0.015 0.000 2.149 100 D HA 0.027 4.667 4.640 0.000 0.000 0.201 100 D C 1.898 178.204 176.300 0.010 0.000 0.972 100 D CA 0.860 54.870 54.000 0.018 0.000 0.835 100 D CB -0.549 40.272 40.800 0.034 0.000 0.966 100 D HN 0.448 nan 8.370 nan 0.000 0.476 101 C N 0.813 120.117 119.300 0.007 0.000 2.450 101 C HA -0.023 4.437 4.460 0.000 0.000 0.279 101 C C 2.488 177.462 174.990 -0.027 0.000 1.335 101 C CA 0.232 59.246 59.018 -0.007 0.000 1.749 101 C CB -0.642 27.098 27.740 -0.001 0.000 1.963 101 C HN 0.392 nan 8.230 nan 0.000 0.501 102 E N 0.337 120.525 120.200 -0.020 0.000 2.150 102 E HA -0.176 4.174 4.350 0.000 0.000 0.193 102 E C 1.904 178.487 176.600 -0.027 0.000 0.985 102 E CA 0.726 57.109 56.400 -0.028 0.000 0.814 102 E CB -0.139 29.549 29.700 -0.019 0.000 0.752 102 E HN 0.417 nan 8.360 nan 0.000 0.466 103 L N 0.696 121.908 121.223 -0.018 0.000 2.093 103 L HA -0.129 4.211 4.340 0.000 0.000 0.208 103 L C 1.951 178.809 176.870 -0.021 0.000 1.085 103 L CA 1.398 56.229 54.840 -0.015 0.000 0.755 103 L CB -0.166 41.889 42.059 -0.006 0.000 0.904 103 L HN 0.142 nan 8.230 nan 0.000 0.435 104 I N -2.173 118.382 120.570 -0.025 0.000 2.202 104 I HA -0.254 3.916 4.170 0.000 0.000 0.242 104 I C 2.296 178.383 176.117 -0.050 0.000 1.091 104 I CA 0.822 62.102 61.300 -0.033 0.000 1.368 104 I CB -0.420 37.559 38.000 -0.036 0.000 1.058 104 I HN -0.022 nan 8.210 nan 0.000 0.410 105 V N 1.044 120.920 119.914 -0.064 0.000 2.343 105 V HA -0.288 3.832 4.120 0.000 0.000 0.247 105 V C 2.403 178.463 176.094 -0.058 0.000 1.051 105 V CA 1.891 64.145 62.300 -0.076 0.000 1.036 105 V CB -0.692 31.078 31.823 -0.088 0.000 0.654 105 V HN 0.391 nan 8.190 nan 0.000 0.451 106 K N 0.204 120.578 120.400 -0.044 0.000 2.148 106 K HA -0.049 4.271 4.320 0.000 0.000 0.204 106 K C 2.255 178.837 176.600 -0.030 0.000 1.050 106 K CA 1.316 57.582 56.287 -0.035 0.000 0.942 106 K CB -0.372 32.111 32.500 -0.027 0.000 0.724 106 K HN 0.479 nan 8.250 nan 0.000 0.446 107 A N 1.007 123.810 122.820 -0.028 0.000 1.930 107 A HA -0.117 4.203 4.320 0.000 0.000 0.217 107 A C 2.060 179.628 177.584 -0.026 0.000 1.175 107 A CA 1.296 53.319 52.037 -0.023 0.000 0.627 107 A CB -0.371 18.618 19.000 -0.018 0.000 0.815 107 A HN 0.171 nan 8.150 nan 0.000 0.443 108 M N -1.101 118.478 119.600 -0.035 0.000 2.254 108 M HA -0.153 4.327 4.480 0.000 0.000 0.265 108 M C 2.333 178.612 176.300 -0.035 0.000 1.066 108 M CA 1.271 56.549 55.300 -0.036 0.000 1.123 108 M CB -0.281 32.288 32.600 -0.051 0.000 1.388 108 M HN 0.478 nan 8.290 nan 0.000 0.425 109 Q N -0.177 119.600 119.800 -0.039 0.000 2.083 109 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 109 Q C 2.252 178.237 176.000 -0.026 0.000 0.969 109 Q CA 1.387 57.169 55.803 -0.035 0.000 0.838 109 Q CB -0.302 28.412 28.738 -0.039 0.000 0.900 109 Q HN 0.653 nan 8.270 nan 0.000 0.436 110 G N 1.033 109.819 108.800 -0.023 0.000 2.408 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 110 G C 1.399 176.290 174.900 -0.016 0.000 1.150 110 G CA 0.495 45.584 45.100 -0.019 0.000 0.776 110 G HN 0.239 nan 8.290 nan 0.000 0.542 111 L N 0.273 121.486 121.223 -0.016 0.000 2.013 111 L HA 0.016 4.356 4.340 0.000 0.000 0.212 111 L C 2.321 179.184 176.870 -0.011 0.000 1.073 111 L CA 1.632 56.464 54.840 -0.013 0.000 0.753 111 L CB -0.214 41.838 42.059 -0.012 0.000 0.890 111 L HN 0.191 nan 8.230 nan 0.000 0.432 112 L N -0.678 120.538 121.223 -0.012 0.000 2.611 112 L HA 0.075 4.415 4.340 0.000 0.000 0.229 112 L C 0.976 177.841 176.870 -0.008 0.000 1.137 112 L CA -0.180 54.655 54.840 -0.008 0.000 0.901 112 L CB -0.467 41.587 42.059 -0.008 0.000 1.098 112 L HN 0.153 nan 8.230 nan 0.000 0.456 113 K N 1.042 121.435 120.400 -0.011 0.000 2.355 113 K HA -0.004 4.316 4.320 0.000 0.000 0.270 113 K C -0.267 176.328 176.600 -0.009 0.000 1.003 113 K CA -0.499 55.781 56.287 -0.011 0.000 0.957 113 K CB 0.608 33.100 32.500 -0.013 0.000 0.939 113 K HN -0.100 nan 8.250 nan 0.000 0.482 114 D N 1.865 122.261 120.400 -0.007 0.000 2.488 114 D HA 0.059 4.699 4.640 0.000 0.000 0.238 114 D C 1.071 177.366 176.300 -0.009 0.000 1.138 114 D CA 1.738 55.734 54.000 -0.006 0.000 0.873 114 D CB 0.845 41.642 40.800 -0.004 0.000 1.183 114 D HN 0.822 nan 8.370 nan 0.000 0.458 115 G N 2.619 111.413 108.800 -0.009 0.000 2.241 115 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 115 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 115 G C 0.596 175.484 174.900 -0.019 0.000 0.998 115 G CA -0.215 44.877 45.100 -0.014 0.000 0.621 115 G HN 0.522 nan 8.290 nan 0.000 0.519 116 N N 1.630 120.319 118.700 -0.017 0.000 2.467 116 N HA 0.418 5.158 4.740 0.000 0.000 0.262 116 N C -0.986 174.510 175.510 -0.025 0.000 1.234 116 N CA -1.245 51.792 53.050 -0.021 0.000 0.952 116 N CB 0.772 39.249 38.487 -0.017 0.000 1.158 116 N HN 0.027 nan 8.380 nan 0.000 0.463 117 P HA -0.169 nan 4.420 nan 0.000 0.216 117 P C 1.302 178.586 177.300 -0.027 0.000 1.167 117 P CA 1.415 64.491 63.100 -0.040 0.000 0.914 117 P CB 0.213 31.888 31.700 -0.043 0.000 0.793 118 I N -0.266 120.294 120.570 -0.016 0.000 2.142 118 I HA -0.150 4.020 4.170 0.000 0.000 0.240 118 I C -0.439 175.678 176.117 0.000 0.000 1.078 118 I CA 1.829 63.126 61.300 -0.005 0.000 1.343 118 I CB -2.027 35.972 38.000 -0.001 0.000 1.046 118 I HN 0.082 nan 8.210 nan 0.000 0.405 119 P HA -0.098 nan 4.420 nan 0.000 0.219 119 P C 1.560 178.864 177.300 0.006 0.000 1.146 119 P CA 1.440 64.543 63.100 0.005 0.000 0.808 119 P CB 0.012 31.713 31.700 0.002 0.000 0.779 120 S N 0.394 116.093 115.700 -0.002 0.000 2.355 120 S HA -0.038 4.432 4.470 0.000 0.000 0.222 120 S C 2.262 176.867 174.600 0.007 0.000 1.031 120 S CA 1.246 59.444 58.200 -0.003 0.000 0.993 120 S CB -0.939 62.249 63.200 -0.020 0.000 0.859 120 S HN 0.191 nan 8.310 nan 0.000 0.453 121 A N 1.733 124.557 122.820 0.007 0.000 1.877 121 A HA -0.063 4.257 4.320 0.000 0.000 0.216 121 A C 2.077 179.681 177.584 0.033 0.000 1.186 121 A CA 1.287 53.341 52.037 0.028 0.000 0.620 121 A CB -0.823 18.194 19.000 0.028 0.000 0.822 121 A HN 0.463 nan 8.150 nan 0.000 0.443 122 I N -0.131 120.453 120.570 0.024 0.000 2.127 122 I HA -0.314 3.856 4.170 0.000 0.000 0.241 122 I C 2.901 179.034 176.117 0.026 0.000 1.075 122 I CA 1.313 62.628 61.300 0.024 0.000 1.334 122 I CB -0.410 37.604 38.000 0.023 0.000 1.040 122 I HN 0.350 nan 8.210 nan 0.000 0.405 123 A N 0.341 123.176 122.820 0.026 0.000 2.125 123 A HA 0.027 4.347 4.320 0.000 0.000 0.219 123 A C 2.178 179.780 177.584 0.030 0.000 1.156 123 A CA 1.646 53.700 52.037 0.029 0.000 0.671 123 A CB -0.526 18.489 19.000 0.025 0.000 0.794 123 A HN 0.477 nan 8.150 nan 0.000 0.459 124 A N -1.378 121.461 122.820 0.032 0.000 2.390 124 A HA 0.310 4.630 4.320 0.000 0.000 0.232 124 A C 0.663 178.269 177.584 0.037 0.000 1.233 124 A CA 0.157 52.217 52.037 0.038 0.000 0.907 124 A CB -0.260 18.769 19.000 0.049 0.000 0.967 124 A HN 0.429 nan 8.150 nan 0.000 0.512 125 N N 0.428 119.145 118.700 0.029 0.000 2.756 125 N HA -0.152 4.588 4.740 0.000 0.000 0.248 125 N C 0.039 175.565 175.510 0.027 0.000 1.062 125 N CA 1.138 54.199 53.050 0.017 0.000 0.696 125 N CB -1.228 37.262 38.487 0.005 0.000 0.946 125 N HN 0.863 nan 8.380 nan 0.000 0.548 126 S N -2.171 113.560 115.700 0.051 0.000 2.806 126 S HA 0.892 5.362 4.470 0.000 0.000 0.306 126 S C 0.339 174.994 174.600 0.090 0.000 1.167 126 S CA -0.099 58.148 58.200 0.078 0.000 0.847 126 S CB 2.476 65.765 63.200 0.149 0.000 1.216 126 S HN 0.234 nan 8.310 nan 0.000 0.532 127 G N -0.542 108.338 108.800 0.135 0.000 2.820 127 G HA2 0.648 4.608 3.960 0.000 0.000 0.291 127 G HA3 0.648 4.608 3.960 0.000 0.000 0.291 127 G C -1.264 173.755 174.900 0.198 0.000 1.323 127 G CA -0.899 44.277 45.100 0.127 0.000 1.055 127 G HN 0.569 nan 8.290 nan 0.000 0.520 128 I N 0.677 121.323 120.570 0.126 0.000 2.395 128 I HA 0.457 4.627 4.170 0.000 0.000 0.289 128 I C -0.184 176.028 176.117 0.159 0.000 1.023 128 I CA -0.221 61.120 61.300 0.068 0.000 1.350 128 I CB 0.523 38.532 38.000 0.016 0.000 1.409 128 I HN 0.545 nan 8.210 nan 0.000 0.507 129 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