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 1cgn_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMAPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE TALPWAAFGA GTEGGDARPE IWSDAAGFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD SYRK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.776 175.800 -0.041 0.000 0.967 2 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 2 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 3 A N 1.218 124.123 122.820 0.142 0.000 1.898 3 A HA 0.205 4.525 4.320 0.001 0.000 0.214 3 A C 0.737 178.359 177.584 0.063 0.000 1.183 3 A CA 1.117 53.198 52.037 0.073 0.000 0.622 3 A CB 0.009 19.038 19.000 0.047 0.000 0.824 3 A HN 0.413 nan 8.150 nan 0.000 0.444 4 K N -1.418 119.023 120.400 0.068 0.000 2.340 4 K HA 0.493 4.813 4.320 0.001 0.000 0.244 4 K C -2.643 173.960 176.600 0.006 0.000 0.973 4 K CA -1.359 54.944 56.287 0.026 0.000 0.828 4 K CB 0.795 33.301 32.500 0.009 0.000 1.226 4 K HN 0.044 nan 8.250 nan 0.000 0.437 5 P HA -0.126 nan 4.420 nan 0.000 0.217 5 P C 0.690 177.927 177.300 -0.104 0.000 1.150 5 P CA 1.261 64.320 63.100 -0.068 0.000 0.832 5 P CB 0.145 31.799 31.700 -0.077 0.000 0.787 6 E N -0.200 119.957 120.200 -0.073 0.000 2.160 6 E HA -0.176 4.174 4.350 0.001 0.000 0.195 6 E C 1.651 178.191 176.600 -0.099 0.000 0.991 6 E CA 1.232 57.588 56.400 -0.074 0.000 0.810 6 E CB -0.745 28.930 29.700 -0.042 0.000 0.742 6 E HN 0.315 nan 8.360 nan 0.000 0.466 7 D N -0.060 120.287 120.400 -0.088 0.000 2.144 7 D HA -0.074 4.566 4.640 0.001 0.000 0.200 7 D C 1.809 177.868 176.300 -0.401 0.000 0.978 7 D CA 1.297 55.244 54.000 -0.087 0.000 0.833 7 D CB -0.227 40.627 40.800 0.090 0.000 0.961 7 D HN 0.223 nan 8.370 nan 0.000 0.470 8 A N 0.690 123.104 122.820 -0.678 0.000 1.929 8 A HA -0.078 4.243 4.320 0.001 0.000 0.216 8 A C 2.496 179.713 177.584 -0.611 0.000 1.176 8 A CA 0.820 52.119 52.037 -1.230 0.000 0.628 8 A CB -0.561 17.926 19.000 -0.855 0.000 0.816 8 A HN 0.120 nan 8.150 nan 0.000 0.444 9 V N 0.278 119.982 119.914 -0.350 0.000 2.261 9 V HA -0.241 3.879 4.120 0.001 0.000 0.246 9 V C 2.693 178.682 176.094 -0.176 0.000 1.047 9 V CA 2.308 64.473 62.300 -0.225 0.000 1.015 9 V CB -0.893 30.855 31.823 -0.127 0.000 0.642 9 V HN 0.641 nan 8.190 nan 0.000 0.446 10 K N -0.824 119.491 120.400 -0.141 0.000 2.057 10 K HA -0.249 4.072 4.320 0.001 0.000 0.207 10 K C 2.125 178.679 176.600 -0.076 0.000 1.049 10 K CA 1.934 58.171 56.287 -0.083 0.000 0.931 10 K CB -0.879 31.593 32.500 -0.045 0.000 0.714 10 K HN 0.706 nan 8.250 nan 0.000 0.440 11 Y N 2.174 122.335 120.300 -0.231 0.000 2.114 11 Y HA -0.193 4.357 4.550 0.001 0.000 0.284 11 Y C 2.424 178.212 175.900 -0.186 0.000 1.143 11 Y CA 2.619 60.619 58.100 -0.168 0.000 1.135 11 Y CB -0.375 37.979 38.460 -0.177 0.000 0.980 11 Y HN 0.335 nan 8.280 nan 0.000 0.499 12 R N 0.156 120.608 120.500 -0.080 0.000 2.092 12 R HA -0.182 4.158 4.340 0.001 0.000 0.231 12 R C 1.966 178.155 176.300 -0.185 0.000 1.119 12 R CA 1.906 57.893 56.100 -0.189 0.000 0.970 12 R CB -0.911 29.129 30.300 -0.432 0.000 0.864 12 R HN 0.453 nan 8.270 nan 0.000 0.440 13 Q N 0.852 120.565 119.800 -0.145 0.000 2.170 13 Q HA -0.057 4.284 4.340 0.001 0.000 0.203 13 Q C 2.189 178.128 176.000 -0.102 0.000 0.976 13 Q CA 1.884 57.634 55.803 -0.088 0.000 0.858 13 Q CB 0.098 28.798 28.738 -0.063 0.000 0.907 13 Q HN 0.399 nan 8.270 nan 0.000 0.433 14 S N 0.526 116.134 115.700 -0.152 0.000 2.355 14 S HA -0.144 4.326 4.470 0.001 0.000 0.222 14 S C 2.029 176.518 174.600 -0.185 0.000 1.031 14 S CA 0.978 59.083 58.200 -0.158 0.000 0.993 14 S CB -0.235 62.850 63.200 -0.191 0.000 0.859 14 S HN 0.508 nan 8.310 nan 0.000 0.453 15 A N 1.437 124.078 122.820 -0.300 0.000 1.877 15 A HA -0.034 4.286 4.320 0.001 0.000 0.216 15 A C 2.126 179.626 177.584 -0.140 0.000 1.186 15 A CA 1.234 53.110 52.037 -0.269 0.000 0.620 15 A CB -0.799 17.975 19.000 -0.377 0.000 0.822 15 A HN 0.443 nan 8.150 nan 0.000 0.443 16 L N -0.837 120.315 121.223 -0.119 0.000 2.046 16 L HA -0.177 4.163 4.340 0.001 0.000 0.208 16 L C 2.830 179.703 176.870 0.007 0.000 1.077 16 L CA 1.796 56.611 54.840 -0.041 0.000 0.747 16 L CB -0.842 41.221 42.059 0.007 0.000 0.896 16 L HN 0.349 nan 8.230 nan 0.000 0.432 17 T N 0.116 114.664 114.554 -0.009 0.000 2.684 17 T HA -0.176 4.175 4.350 0.001 0.000 0.267 17 T C 1.950 176.680 174.700 0.049 0.000 1.036 17 T CA 1.261 63.372 62.100 0.017 0.000 1.148 17 T CB -0.223 68.642 68.868 -0.005 0.000 0.863 17 T HN 0.188 nan 8.240 nan 0.000 0.436 18 L N 1.204 122.451 121.223 0.040 0.000 2.046 18 L HA -0.102 4.238 4.340 0.001 0.000 0.208 18 L C 2.788 179.775 176.870 0.196 0.000 1.077 18 L CA 1.556 56.465 54.840 0.114 0.000 0.747 18 L CB -0.645 41.457 42.059 0.071 0.000 0.896 18 L HN 0.463 nan 8.230 nan 0.000 0.432 19 M N -0.815 118.862 119.600 0.128 0.000 2.175 19 M HA -0.109 4.371 4.480 0.001 0.000 0.264 19 M C 2.343 178.787 176.300 0.239 0.000 1.063 19 M CA 1.956 57.368 55.300 0.187 0.000 1.119 19 M CB -0.690 31.999 32.600 0.148 0.000 1.377 19 M HN 0.079 nan 8.290 nan 0.000 0.415 20 A N 0.771 123.697 122.820 0.177 0.000 1.908 20 A HA -0.182 4.138 4.320 0.001 0.000 0.218 20 A C 2.382 180.103 177.584 0.228 0.000 1.181 20 A CA 2.448 54.610 52.037 0.209 0.000 0.627 20 A CB -1.185 17.901 19.000 0.142 0.000 0.818 20 A HN 0.705 nan 8.150 nan 0.000 0.445 21 S N -1.338 114.451 115.700 0.148 0.000 2.356 21 S HA -0.212 4.258 4.470 0.001 0.000 0.223 21 S C 2.017 176.610 174.600 -0.012 0.000 1.032 21 S CA 1.422 59.647 58.200 0.042 0.000 1.005 21 S CB -0.634 62.545 63.200 -0.034 0.000 0.867 21 S HN 0.718 nan 8.310 nan 0.000 0.449 22 H N -0.996 118.169 119.070 0.158 0.000 2.423 22 H HA -0.037 4.519 4.556 0.001 0.000 0.297 22 H C 1.902 177.378 175.328 0.246 0.000 1.075 22 H CA 1.536 57.685 56.048 0.169 0.000 1.342 22 H CB -0.347 29.502 29.762 0.145 0.000 1.395 22 H HN 0.573 nan 8.280 nan 0.000 0.530 23 F N 0.952 121.038 119.950 0.226 0.000 2.123 23 F HA 0.067 4.595 4.527 0.001 0.000 0.289 23 F C 2.608 178.586 175.800 0.296 0.000 1.099 23 F CA 1.257 59.400 58.000 0.237 0.000 1.234 23 F CB -0.690 38.404 39.000 0.156 0.000 1.034 23 F HN 0.024 nan 8.300 nan 0.000 0.479 24 G N 1.277 110.208 108.800 0.218 0.000 2.469 24 G HA2 -0.354 3.607 3.960 0.001 0.000 0.220 24 G HA3 -0.354 3.607 3.960 0.001 0.000 0.220 24 G C 1.711 176.626 174.900 0.025 0.000 1.136 24 G CA 1.047 46.208 45.100 0.103 0.000 0.759 24 G HN 0.537 nan 8.290 nan 0.000 0.562 25 R N -0.167 120.342 120.500 0.016 0.000 2.241 25 R HA 0.093 4.434 4.340 0.001 0.000 0.224 25 R C 2.041 178.308 176.300 -0.056 0.000 1.101 25 R CA 1.408 57.492 56.100 -0.026 0.000 0.995 25 R CB -0.401 29.867 30.300 -0.054 0.000 0.870 25 R HN 0.398 nan 8.270 nan 0.000 0.463 26 M N 0.388 119.941 119.600 -0.079 0.000 2.556 26 M HA 0.205 4.685 4.480 0.001 0.000 0.245 26 M C 2.235 178.249 176.300 -0.475 0.000 1.128 26 M CA 0.606 55.783 55.300 -0.204 0.000 1.069 26 M CB 0.315 32.827 32.600 -0.147 0.000 1.469 26 M HN 0.321 nan 8.290 nan 0.000 0.494 27 A N 1.940 124.502 122.820 -0.429 0.000 1.892 27 A HA -0.113 4.208 4.320 0.001 0.000 0.218 27 A C -0.381 177.013 177.584 -0.317 0.000 1.188 27 A CA 1.659 53.412 52.037 -0.474 0.000 0.631 27 A CB -1.885 17.039 19.000 -0.127 0.000 0.822 27 A HN 0.296 nan 8.150 nan 0.000 0.447 28 P HA -0.059 nan 4.420 nan 0.000 0.218 28 P C 1.546 178.761 177.300 -0.140 0.000 1.149 28 P CA 1.066 64.089 63.100 -0.129 0.000 0.817 28 P CB -0.134 31.518 31.700 -0.079 0.000 0.785 29 V N -0.553 119.259 119.914 -0.170 0.000 2.379 29 V HA -0.144 3.976 4.120 0.001 0.000 0.245 29 V C 2.493 178.458 176.094 -0.216 0.000 1.044 29 V CA 1.451 63.669 62.300 -0.137 0.000 1.036 29 V CB -1.132 30.636 31.823 -0.090 0.000 0.664 29 V HN -0.046 nan 8.190 nan 0.000 0.453 30 V N -0.320 119.380 119.914 -0.357 0.000 2.490 30 V HA -0.216 3.904 4.120 0.001 0.000 0.250 30 V C 2.282 178.212 176.094 -0.272 0.000 1.061 30 V CA 1.875 63.928 62.300 -0.411 0.000 1.064 30 V CB -0.474 30.896 31.823 -0.756 0.000 0.670 30 V HN 0.522 nan 8.190 nan 0.000 0.461 31 K N -0.767 119.496 120.400 -0.228 0.000 2.426 31 K HA 0.207 4.527 4.320 0.001 0.000 0.193 31 K C 1.423 177.963 176.600 -0.099 0.000 1.028 31 K CA 0.658 56.863 56.287 -0.137 0.000 1.047 31 K CB 0.331 32.766 32.500 -0.108 0.000 0.821 31 K HN 0.540 nan 8.250 nan 0.000 0.513 32 G N 1.312 110.050 108.800 -0.103 0.000 2.176 32 G HA2 -0.317 3.643 3.960 0.001 0.000 0.253 32 G HA3 -0.317 3.643 3.960 0.001 0.000 0.253 32 G C 0.623 175.496 174.900 -0.045 0.000 0.979 32 G CA 0.327 45.388 45.100 -0.064 0.000 0.641 32 G HN 0.400 nan 8.290 nan 0.000 0.530 33 Q N -0.257 119.511 119.800 -0.053 0.000 2.432 33 Q HA 0.528 4.868 4.340 0.001 0.000 0.205 33 Q C 1.191 177.174 176.000 -0.029 0.000 0.945 33 Q CA 0.957 56.738 55.803 -0.037 0.000 0.924 33 Q CB 0.485 29.199 28.738 -0.039 0.000 1.016 33 Q HN 0.925 nan 8.270 nan 0.000 0.503 34 A N 1.682 124.484 122.820 -0.031 0.000 2.413 34 A HA 0.628 4.949 4.320 0.001 0.000 0.307 34 A C -2.592 174.995 177.584 0.006 0.000 1.087 34 A CA -1.702 50.326 52.037 -0.016 0.000 0.750 34 A CB 0.935 19.921 19.000 -0.023 0.000 1.296 34 A HN -0.134 nan 8.150 nan 0.000 0.423 35 P HA 0.201 nan 4.420 nan 0.000 0.274 35 P C -1.354 176.006 177.300 0.099 0.000 1.237 35 P CA 0.074 63.200 63.100 0.044 0.000 0.793 35 P CB 0.301 32.011 31.700 0.017 0.000 0.977 36 Y N 1.576 121.854 120.300 -0.036 0.000 2.353 36 Y HA 0.326 4.877 4.550 0.000 0.000 0.340 36 Y C -0.541 175.344 175.900 -0.024 0.000 0.972 36 Y CA -0.908 57.170 58.100 -0.036 0.000 1.157 36 Y CB 0.459 38.896 38.460 -0.039 0.000 1.157 36 Y HN 0.280 nan 8.280 nan 0.000 0.495 37 D N 5.243 125.423 120.400 -0.367 0.000 2.462 37 D HA 0.355 4.996 4.640 0.001 0.000 0.245 37 D C 0.479 176.435 176.300 -0.573 0.000 1.122 37 D CA 0.117 53.853 54.000 -0.440 0.000 0.864 37 D CB 1.985 42.681 40.800 -0.173 0.000 1.098 37 D HN 0.814 nan 8.370 nan 0.000 0.541 38 A N 3.797 126.131 122.820 -0.809 0.000 1.892 38 A HA -0.187 4.134 4.320 0.001 0.000 0.218 38 A C 2.087 179.585 177.584 -0.143 0.000 1.188 38 A CA 2.183 53.935 52.037 -0.475 0.000 0.631 38 A CB -0.457 18.352 19.000 -0.317 0.000 0.822 38 A HN 0.644 nan 8.150 nan 0.000 0.447 39 A N -0.977 121.765 122.820 -0.131 0.000 1.902 39 A HA -0.221 4.100 4.320 0.001 0.000 0.217 39 A C 2.242 179.813 177.584 -0.023 0.000 1.181 39 A CA 1.852 53.856 52.037 -0.055 0.000 0.623 39 A CB -0.612 18.355 19.000 -0.055 0.000 0.818 39 A HN 0.699 nan 8.150 nan 0.000 0.443 40 Q N -0.552 119.227 119.800 -0.034 0.000 2.050 40 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 40 Q C 1.897 177.923 176.000 0.044 0.000 0.980 40 Q CA 1.683 57.488 55.803 0.003 0.000 0.840 40 Q CB -0.195 28.538 28.738 -0.008 0.000 0.898 40 Q HN 0.527 nan 8.270 nan 0.000 0.424 41 I N 1.430 122.037 120.570 0.062 0.000 2.179 41 I HA -0.254 3.916 4.170 0.001 0.000 0.242 41 I C 2.429 178.613 176.117 0.111 0.000 1.088 41 I CA 1.510 62.886 61.300 0.126 0.000 1.357 41 I CB -1.207 36.946 38.000 0.256 0.000 1.051 41 I HN 0.307 nan 8.210 nan 0.000 0.409 42 K N 1.050 121.501 120.400 0.086 0.000 2.063 42 K HA -0.181 4.140 4.320 0.001 0.000 0.208 42 K C 2.158 178.794 176.600 0.060 0.000 1.048 42 K CA 1.747 58.077 56.287 0.071 0.000 0.928 42 K CB -0.008 32.520 32.500 0.047 0.000 0.713 42 K HN 0.263 nan 8.250 nan 0.000 0.442 43 A N 1.403 124.254 122.820 0.052 0.000 1.930 43 A HA -0.183 4.137 4.320 0.001 0.000 0.217 43 A C 1.961 179.584 177.584 0.066 0.000 1.175 43 A CA 1.576 53.641 52.037 0.047 0.000 0.627 43 A CB -0.785 18.238 19.000 0.038 0.000 0.815 43 A HN 0.549 nan 8.150 nan 0.000 0.443 44 N N 0.338 119.096 118.700 0.097 0.000 2.120 44 N HA -0.142 4.599 4.740 0.001 0.000 0.188 44 N C 1.668 177.260 175.510 0.136 0.000 1.024 44 N CA 1.847 54.987 53.050 0.150 0.000 0.852 44 N CB -0.087 38.508 38.487 0.182 0.000 1.003 44 N HN 0.229 nan 8.380 nan 0.000 0.424 45 V N 1.755 121.742 119.914 0.122 0.000 2.407 45 V HA -0.176 3.944 4.120 0.001 0.000 0.248 45 V C 2.911 179.047 176.094 0.069 0.000 1.055 45 V CA 2.474 64.843 62.300 0.115 0.000 1.049 45 V CB -1.193 30.698 31.823 0.114 0.000 0.662 45 V HN 0.560 nan 8.190 nan 0.000 0.455 46 E N -0.133 120.096 120.200 0.049 0.000 2.058 46 E HA -0.247 4.103 4.350 0.001 0.000 0.194 46 E C 2.281 178.882 176.600 0.001 0.000 0.997 46 E CA 1.975 58.389 56.400 0.024 0.000 0.801 46 E CB -0.965 28.747 29.700 0.020 0.000 0.746 46 E HN 0.428 nan 8.360 nan 0.000 0.450 47 V N 0.309 120.207 119.914 -0.026 0.000 2.295 47 V HA -0.208 3.912 4.120 0.001 0.000 0.246 47 V C 2.651 178.681 176.094 -0.106 0.000 1.049 47 V CA 1.776 64.007 62.300 -0.115 0.000 1.024 47 V CB -0.499 31.166 31.823 -0.262 0.000 0.648 47 V HN 0.564 nan 8.190 nan 0.000 0.447 48 L N 0.489 121.693 121.223 -0.032 0.000 2.042 48 L HA -0.213 4.127 4.340 0.001 0.000 0.210 48 L C 2.414 179.320 176.870 0.061 0.000 1.076 48 L CA 2.202 57.079 54.840 0.062 0.000 0.749 48 L CB -0.883 41.283 42.059 0.178 0.000 0.893 48 L HN 0.270 nan 8.230 nan 0.000 0.432 49 K N -1.610 118.814 120.400 0.040 0.000 2.103 49 K HA -0.173 4.147 4.320 0.001 0.000 0.207 49 K C 1.887 178.507 176.600 0.034 0.000 1.048 49 K CA 1.861 58.164 56.287 0.027 0.000 0.930 49 K CB -0.126 32.383 32.500 0.015 0.000 0.716 49 K HN 0.419 nan 8.250 nan 0.000 0.444 50 T N 1.611 116.176 114.554 0.017 0.000 2.737 50 T HA -0.057 4.293 4.350 0.001 0.000 0.265 50 T C 1.763 176.477 174.700 0.023 0.000 1.038 50 T CA 1.117 63.227 62.100 0.016 0.000 1.144 50 T CB -0.068 68.796 68.868 -0.007 0.000 0.866 50 T HN 0.151 nan 8.240 nan 0.000 0.434 51 L N 1.374 122.600 121.223 0.006 0.000 2.083 51 L HA -0.101 4.239 4.340 0.001 0.000 0.209 51 L C 2.982 179.880 176.870 0.046 0.000 1.083 51 L CA 1.607 56.450 54.840 0.004 0.000 0.752 51 L CB -1.286 40.769 42.059 -0.007 0.000 0.899 51 L HN 0.424 nan 8.230 nan 0.000 0.433 52 T N -2.721 111.913 114.554 0.132 0.000 3.025 52 T HA -0.077 4.273 4.350 0.001 0.000 0.270 52 T C 1.650 176.559 174.700 0.349 0.000 1.126 52 T CA 0.934 63.216 62.100 0.302 0.000 1.105 52 T CB -0.165 68.909 68.868 0.344 0.000 0.884 52 T HN 0.344 nan 8.240 nan 0.000 0.522 53 A N 0.383 123.319 122.820 0.193 0.000 2.147 53 A HA 0.436 4.757 4.320 0.001 0.000 0.211 53 A C 2.045 179.674 177.584 0.076 0.000 1.160 53 A CA 0.047 52.228 52.037 0.240 0.000 0.781 53 A CB -0.399 18.701 19.000 0.168 0.000 0.842 53 A HN 0.396 nan 8.150 nan 0.000 0.475 54 L N 0.497 121.699 121.223 -0.035 0.000 1.994 54 L HA -0.066 4.274 4.340 0.001 0.000 0.208 54 L C -0.436 176.362 176.870 -0.120 0.000 1.071 54 L CA 2.268 57.094 54.840 -0.024 0.000 0.745 54 L CB -1.733 40.324 42.059 -0.004 0.000 0.892 54 L HN 0.207 nan 8.230 nan 0.000 0.431 55 P HA -0.201 nan 4.420 nan 0.000 0.216 55 P C 1.501 178.686 177.300 -0.191 0.000 1.150 55 P CA 1.498 64.278 63.100 -0.534 0.000 0.837 55 P CB -0.315 30.820 31.700 -0.942 0.000 0.786 56 W N 0.701 122.238 121.300 0.395 0.000 2.331 56 W HA -0.088 4.572 4.660 0.001 0.000 0.291 56 W C 2.407 179.167 176.519 0.401 0.000 1.214 56 W CA 0.423 58.022 57.345 0.423 0.000 1.228 56 W CB -1.498 28.071 29.460 0.182 0.000 1.135 56 W HN -0.088 nan 8.180 nan 0.000 0.537 57 A N 0.634 123.680 122.820 0.377 0.000 2.168 57 A HA 0.255 4.576 4.320 0.001 0.000 0.215 57 A C 1.858 179.592 177.584 0.250 0.000 1.152 57 A CA 1.274 53.474 52.037 0.271 0.000 0.716 57 A CB -0.702 18.396 19.000 0.163 0.000 0.794 57 A HN 0.196 nan 8.150 nan 0.000 0.465 58 A N -1.794 121.141 122.820 0.193 0.000 2.462 58 A HA 0.553 4.873 4.320 0.001 0.000 0.261 58 A C 0.227 177.694 177.584 -0.195 0.000 1.323 58 A CA -0.199 51.833 52.037 -0.009 0.000 0.913 58 A CB -0.451 18.442 19.000 -0.179 0.000 1.028 58 A HN 0.332 nan 8.150 nan 0.000 0.511 59 F N -0.113 119.954 119.950 0.195 0.000 2.908 59 F HA 0.355 4.882 4.527 0.000 0.000 0.328 59 F C 1.379 177.337 175.800 0.263 0.000 1.211 59 F CA -0.664 57.440 58.000 0.173 0.000 1.291 59 F CB 0.483 39.457 39.000 -0.043 0.000 0.962 59 F HN 0.238 nan 8.300 nan 0.000 0.505 60 G N 0.358 109.405 108.800 0.412 0.000 2.599 60 G HA2 0.462 4.422 3.960 0.001 0.000 0.264 60 G HA3 0.462 4.422 3.960 0.001 0.000 0.264 60 G C -0.106 175.121 174.900 0.545 0.000 1.200 60 G CA -0.439 44.901 45.100 0.400 0.000 0.896 60 G HN 0.396 nan 8.290 nan 0.000 0.536 61 A N -0.932 122.136 122.820 0.413 0.000 2.546 61 A HA 0.504 4.825 4.320 0.001 0.000 0.243 61 A C 1.587 179.183 177.584 0.020 0.000 1.063 61 A CA 1.304 53.456 52.037 0.192 0.000 0.757 61 A CB -0.398 18.683 19.000 0.134 0.000 0.991 61 A HN 2.578 nan 8.150 nan 0.000 0.503 62 G N 1.285 109.971 108.800 -0.190 0.000 2.176 62 G HA2 -0.202 3.758 3.960 0.001 0.000 0.232 62 G HA3 -0.202 3.758 3.960 0.001 0.000 0.232 62 G C 0.693 175.510 174.900 -0.138 0.000 0.986 62 G CA 1.053 46.064 45.100 -0.148 0.000 0.643 62 G HN 2.091 nan 8.290 nan 0.000 0.522 63 T N -0.782 113.704 114.554 -0.113 0.000 3.214 63 T HA 0.522 4.872 4.350 0.001 0.000 0.264 63 T C 0.376 175.011 174.700 -0.109 0.000 1.012 63 T CA 0.380 62.456 62.100 -0.040 0.000 0.901 63 T CB 0.512 69.432 68.868 0.085 0.000 1.070 63 T HN 0.328 nan 8.240 nan 0.000 0.561 64 E N 1.425 121.357 120.200 -0.447 0.000 2.442 64 E HA 0.538 4.888 4.350 0.001 0.000 0.262 64 E C 0.883 177.377 176.600 -0.178 0.000 1.004 64 E CA 0.918 56.990 56.400 -0.548 0.000 0.928 64 E CB 0.175 29.464 29.700 -0.686 0.000 0.937 64 E HN 0.695 nan 8.360 nan 0.000 0.446 65 G N 0.208 108.984 108.800 -0.039 0.000 2.369 65 G HA2 0.460 4.421 3.960 0.001 0.000 0.295 65 G HA3 0.460 4.421 3.960 0.001 0.000 0.295 65 G C 0.233 175.172 174.900 0.064 0.000 1.298 65 G CA -0.106 44.992 45.100 -0.003 0.000 0.940 65 G HN 1.048 nan 8.290 nan 0.000 0.536 66 G N -0.338 108.482 108.800 0.033 0.000 2.574 66 G HA2 -0.131 3.830 3.960 0.001 0.000 0.282 66 G HA3 -0.131 3.830 3.960 0.001 0.000 0.282 66 G C 0.329 175.273 174.900 0.074 0.000 1.257 66 G CA 0.985 46.111 45.100 0.043 0.000 0.956 66 G HN 1.325 nan 8.290 nan 0.000 0.560 67 D N 1.680 122.133 120.400 0.088 0.000 2.370 67 D HA 0.481 5.121 4.640 0.001 0.000 0.230 67 D C 1.113 177.504 176.300 0.151 0.000 1.143 67 D CA 0.812 54.867 54.000 0.093 0.000 0.834 67 D CB -0.093 40.738 40.800 0.052 0.000 0.944 67 D HN 0.840 nan 8.370 nan 0.000 0.504 68 A N 0.914 123.871 122.820 0.229 0.000 2.362 68 A HA 0.293 4.613 4.320 0.001 0.000 0.276 68 A C 0.753 178.513 177.584 0.294 0.000 1.153 68 A CA -0.369 51.852 52.037 0.307 0.000 0.813 68 A CB 0.589 19.904 19.000 0.525 0.000 1.081 68 A HN 0.014 nan 8.150 nan 0.000 0.507 69 R N 2.792 123.422 120.500 0.217 0.000 2.641 69 R HA 0.174 4.515 4.340 0.001 0.000 0.269 69 R C -1.671 174.822 176.300 0.322 0.000 1.074 69 R CA -1.476 54.749 56.100 0.209 0.000 1.133 69 R CB 0.446 30.834 30.300 0.148 0.000 1.029 69 R HN 0.460 nan 8.270 nan 0.000 0.488 70 P HA -0.092 nan 4.420 nan 0.000 0.222 70 P C 0.267 177.785 177.300 0.363 0.000 1.147 70 P CA 1.087 64.419 63.100 0.388 0.000 0.790 70 P CB 0.293 32.112 31.700 0.198 0.000 0.780 71 E N -0.625 119.712 120.200 0.228 0.000 2.267 71 E HA -0.129 4.222 4.350 0.001 0.000 0.197 71 E C 1.850 178.550 176.600 0.166 0.000 0.998 71 E CA 0.625 57.150 56.400 0.207 0.000 0.830 71 E CB -1.011 28.793 29.700 0.172 0.000 0.751 71 E HN 0.298 nan 8.360 nan 0.000 0.491 72 I N -0.460 120.057 120.570 -0.089 0.000 2.264 72 I HA -0.254 3.916 4.170 0.001 0.000 0.248 72 I C 1.726 177.372 176.117 -0.786 0.000 1.111 72 I CA 1.028 61.802 61.300 -0.877 0.000 1.382 72 I CB -0.167 36.866 38.000 -1.613 0.000 1.060 72 I HN 0.282 nan 8.210 nan 0.000 0.418 73 W N 0.105 121.326 121.300 -0.132 0.000 2.525 73 W HA 0.004 4.664 4.660 0.000 0.000 0.288 73 W C 2.761 179.271 176.519 -0.015 0.000 1.200 73 W CA 0.519 57.826 57.345 -0.063 0.000 1.349 73 W CB -0.848 28.593 29.460 -0.033 0.000 1.102 73 W HN 0.087 nan 8.180 nan 0.000 0.558 74 S N -0.040 115.789 115.700 0.214 0.000 2.383 74 S HA -0.165 4.306 4.470 0.001 0.000 0.227 74 S C 0.767 175.427 174.600 0.101 0.000 1.026 74 S CA 1.366 59.651 58.200 0.141 0.000 0.981 74 S CB -0.340 62.937 63.200 0.127 0.000 0.818 74 S HN 0.062 nan 8.310 nan 0.000 0.472 75 D N 0.492 120.952 120.400 0.100 0.000 3.068 75 D HA 0.588 5.228 4.640 0.001 0.000 0.327 75 D C 0.944 177.267 176.300 0.039 0.000 1.361 75 D CA -0.058 54.004 54.000 0.104 0.000 0.877 75 D CB 0.070 40.988 40.800 0.196 0.000 1.088 75 D HN 0.118 nan 8.370 nan 0.000 0.489 76 A N 0.743 123.555 122.820 -0.013 0.000 1.908 76 A HA -0.072 4.248 4.320 0.001 0.000 0.218 76 A C 2.243 179.815 177.584 -0.020 0.000 1.181 76 A CA 1.855 53.858 52.037 -0.057 0.000 0.627 76 A CB -0.516 18.466 19.000 -0.030 0.000 0.818 76 A HN 0.442 nan 8.150 nan 0.000 0.445 77 A N -0.609 122.212 122.820 0.001 0.000 1.933 77 A HA 0.120 4.440 4.320 0.001 0.000 0.218 77 A C 2.397 179.970 177.584 -0.019 0.000 1.175 77 A CA 1.909 53.940 52.037 -0.009 0.000 0.628 77 A CB -1.318 17.684 19.000 0.004 0.000 0.814 77 A HN 0.755 nan 8.150 nan 0.000 0.444 78 G N -1.671 107.148 108.800 0.032 0.000 2.422 78 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 78 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 78 G C 1.410 176.307 174.900 -0.004 0.000 1.140 78 G CA 1.059 46.209 45.100 0.084 0.000 0.775 78 G HN 0.459 nan 8.290 nan 0.000 0.545 79 F N 1.513 121.229 119.950 -0.389 0.000 2.163 79 F HA 0.037 4.564 4.527 0.000 0.000 0.297 79 F C 2.805 178.295 175.800 -0.517 0.000 1.094 79 F CA 1.730 59.266 58.000 -0.774 0.000 1.290 79 F CB -0.266 38.151 39.000 -0.971 0.000 1.017 79 F HN 0.087 nan 8.300 nan 0.000 0.483 80 K N 0.155 120.364 120.400 -0.317 0.000 2.057 80 K HA -0.187 4.133 4.320 0.001 0.000 0.207 80 K C 2.163 178.554 176.600 -0.348 0.000 1.049 80 K CA 1.938 58.024 56.287 -0.336 0.000 0.931 80 K CB -0.547 31.862 32.500 -0.151 0.000 0.714 80 K HN 0.612 nan 8.250 nan 0.000 0.440 81 Q N -0.322 119.331 119.800 -0.245 0.000 2.050 81 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 81 Q C 2.421 178.270 176.000 -0.252 0.000 0.980 81 Q CA 1.728 57.416 55.803 -0.192 0.000 0.840 81 Q CB -0.116 28.556 28.738 -0.110 0.000 0.898 81 Q HN 0.216 nan 8.270 nan 0.000 0.424 82 K N 0.705 120.920 120.400 -0.308 0.000 2.063 82 K HA -0.225 4.096 4.320 0.001 0.000 0.208 82 K C 2.037 178.340 176.600 -0.495 0.000 1.048 82 K CA 1.474 57.559 56.287 -0.336 0.000 0.928 82 K CB -0.334 31.981 32.500 -0.309 0.000 0.713 82 K HN 0.393 nan 8.250 nan 0.000 0.442 83 Q N 0.864 120.189 119.800 -0.792 0.000 2.119 83 Q HA -0.212 4.129 4.340 0.001 0.000 0.201 83 Q C 2.207 177.907 176.000 -0.500 0.000 0.972 83 Q CA 2.043 57.277 55.803 -0.949 0.000 0.847 83 Q CB -0.153 27.671 28.738 -1.524 0.000 0.903 83 Q HN 0.338 nan 8.270 nan 0.000 0.433 84 Q N 0.563 120.140 119.800 -0.370 0.000 2.079 84 Q HA 0.020 4.360 4.340 0.001 0.000 0.200 84 Q C 2.178 178.077 176.000 -0.167 0.000 0.974 84 Q CA 1.760 57.428 55.803 -0.224 0.000 0.840 84 Q CB -1.037 27.597 28.738 -0.173 0.000 0.898 84 Q HN 0.699 nan 8.270 nan 0.000 0.430 85 A N -0.280 122.445 122.820 -0.158 0.000 1.978 85 A HA -0.004 4.317 4.320 0.001 0.000 0.220 85 A C 2.088 179.613 177.584 -0.099 0.000 1.170 85 A CA 1.649 53.617 52.037 -0.114 0.000 0.636 85 A CB -0.626 18.315 19.000 -0.099 0.000 0.810 85 A HN 0.828 nan 8.150 nan 0.000 0.448 86 F N 0.714 120.519 119.950 -0.242 0.000 2.113 86 F HA -0.165 4.363 4.527 0.000 0.000 0.297 86 F C 2.445 178.157 175.800 -0.148 0.000 1.103 86 F CA 2.107 59.974 58.000 -0.221 0.000 1.248 86 F CB -0.409 38.415 39.000 -0.292 0.000 0.999 86 F HN 0.302 nan 8.300 nan 0.000 0.475 87 Q N -0.029 119.580 119.800 -0.318 0.000 2.170 87 Q HA -0.195 4.146 4.340 0.001 0.000 0.203 87 Q C 1.712 177.547 176.000 -0.276 0.000 0.976 87 Q CA 1.573 57.176 55.803 -0.333 0.000 0.858 87 Q CB -0.395 28.273 28.738 -0.118 0.000 0.907 87 Q HN 0.443 nan 8.270 nan 0.000 0.433 88 D N 0.643 120.921 120.400 -0.203 0.000 2.117 88 D HA -0.120 4.521 4.640 0.001 0.000 0.197 88 D C 1.559 177.764 176.300 -0.159 0.000 0.987 88 D CA 0.800 54.712 54.000 -0.146 0.000 0.829 88 D CB -0.280 40.455 40.800 -0.108 0.000 0.961 88 D HN 0.187 nan 8.370 nan 0.000 0.460 89 N N 0.484 119.059 118.700 -0.208 0.000 2.244 89 N HA -0.084 4.656 4.740 0.001 0.000 0.183 89 N C 1.842 177.223 175.510 -0.215 0.000 1.016 89 N CA 0.359 53.299 53.050 -0.184 0.000 0.866 89 N CB 0.101 38.485 38.487 -0.172 0.000 0.980 89 N HN 0.196 nan 8.380 nan 0.000 0.430 90 I N 0.982 121.337 120.570 -0.359 0.000 2.226 90 I HA -0.178 3.993 4.170 0.001 0.000 0.245 90 I C 2.249 178.284 176.117 -0.136 0.000 1.100 90 I CA 0.780 61.906 61.300 -0.290 0.000 1.374 90 I CB -0.998 36.750 38.000 -0.419 0.000 1.057 90 I HN -0.106 nan 8.210 nan 0.000 0.413 91 V N 1.152 120.988 119.914 -0.130 0.000 2.332 91 V HA -0.285 3.836 4.120 0.001 0.000 0.248 91 V C 2.538 178.606 176.094 -0.044 0.000 1.055 91 V CA 1.705 63.963 62.300 -0.070 0.000 1.038 91 V CB -0.724 31.060 31.823 -0.065 0.000 0.651 91 V HN 0.401 nan 8.190 nan 0.000 0.450 92 K N -0.527 119.843 120.400 -0.051 0.000 2.057 92 K HA -0.199 4.121 4.320 0.001 0.000 0.207 92 K C 2.134 178.736 176.600 0.003 0.000 1.049 92 K CA 1.497 57.771 56.287 -0.022 0.000 0.931 92 K CB -0.438 32.048 32.500 -0.023 0.000 0.714 92 K HN 0.288 nan 8.250 nan 0.000 0.440 93 L N 1.160 122.387 121.223 0.006 0.000 2.012 93 L HA -0.208 4.132 4.340 0.001 0.000 0.210 93 L C 2.444 179.347 176.870 0.055 0.000 1.073 93 L CA 1.800 56.673 54.840 0.055 0.000 0.748 93 L CB -0.843 41.264 42.059 0.080 0.000 0.891 93 L HN 0.063 nan 8.230 nan 0.000 0.431 94 S N -0.902 114.817 115.700 0.032 0.000 2.359 94 S HA -0.231 4.240 4.470 0.001 0.000 0.224 94 S C 2.149 176.769 174.600 0.033 0.000 1.035 94 S CA 1.441 59.661 58.200 0.034 0.000 1.018 94 S CB -0.534 62.674 63.200 0.013 0.000 0.876 94 S HN 0.658 nan 8.310 nan 0.000 0.448 95 A N 1.242 124.075 122.820 0.021 0.000 1.902 95 A HA 0.193 4.514 4.320 0.001 0.000 0.217 95 A C 2.472 180.075 177.584 0.031 0.000 1.181 95 A CA 1.898 53.947 52.037 0.021 0.000 0.623 95 A CB -1.366 17.640 19.000 0.010 0.000 0.818 95 A HN 0.786 nan 8.150 nan 0.000 0.443 96 A N -0.138 122.704 122.820 0.036 0.000 1.902 96 A HA 0.161 4.482 4.320 0.001 0.000 0.217 96 A C 2.499 180.118 177.584 0.059 0.000 1.181 96 A CA 2.068 54.129 52.037 0.039 0.000 0.623 96 A CB -0.982 18.041 19.000 0.037 0.000 0.818 96 A HN 1.039 nan 8.150 nan 0.000 0.443 97 A N 0.072 122.935 122.820 0.073 0.000 1.902 97 A HA -0.177 4.144 4.320 0.001 0.000 0.217 97 A C 1.742 179.383 177.584 0.095 0.000 1.181 97 A CA 1.850 53.949 52.037 0.103 0.000 0.623 97 A CB -0.579 18.482 19.000 0.103 0.000 0.818 97 A HN 0.449 nan 8.150 nan 0.000 0.443 98 D N 0.059 120.498 120.400 0.064 0.000 2.178 98 D HA -0.020 4.620 4.640 0.001 0.000 0.201 98 D C 1.958 178.288 176.300 0.050 0.000 0.980 98 D CA 1.403 55.433 54.000 0.049 0.000 0.842 98 D CB -0.282 40.538 40.800 0.034 0.000 0.948 98 D HN 0.452 nan 8.370 nan 0.000 0.472 99 A N -0.131 122.722 122.820 0.055 0.000 2.169 99 A HA 0.358 4.678 4.320 0.001 0.000 0.212 99 A C 1.760 179.389 177.584 0.076 0.000 1.153 99 A CA 1.029 53.097 52.037 0.052 0.000 0.756 99 A CB -0.269 18.755 19.000 0.041 0.000 0.813 99 A HN 0.229 nan 8.150 nan 0.000 0.471 100 G N -0.230 108.644 108.800 0.122 0.000 2.221 100 G HA2 -0.248 3.712 3.960 0.001 0.000 0.265 100 G HA3 -0.248 3.712 3.960 0.001 0.000 0.265 100 G C -0.189 174.847 174.900 0.227 0.000 1.041 100 G CA 0.419 45.644 45.100 0.207 0.000 0.807 100 G HN 0.641 nan 8.290 nan 0.000 0.502 101 D N 0.024 120.497 120.400 0.121 0.000 2.427 101 D HA 0.314 4.954 4.640 0.001 0.000 0.226 101 D C 1.524 177.777 176.300 -0.079 0.000 1.076 101 D CA -0.739 53.285 54.000 0.040 0.000 0.849 101 D CB 0.674 41.486 40.800 0.021 0.000 1.052 101 D HN 0.076 nan 8.370 nan 0.000 0.515 102 L N 3.558 124.670 121.223 -0.184 0.000 2.127 102 L HA -0.165 4.175 4.340 0.001 0.000 0.211 102 L C 1.344 178.095 176.870 -0.199 0.000 1.089 102 L CA 1.286 55.902 54.840 -0.374 0.000 0.757 102 L CB 0.106 41.928 42.059 -0.395 0.000 0.899 102 L HN 0.474 nan 8.230 nan 0.000 0.434 103 D N -0.329 120.008 120.400 -0.105 0.000 2.117 103 D HA -0.170 4.470 4.640 0.001 0.000 0.198 103 D C 2.090 178.365 176.300 -0.043 0.000 0.982 103 D CA 1.021 54.983 54.000 -0.063 0.000 0.828 103 D CB 0.061 40.841 40.800 -0.035 0.000 0.967 103 D HN 0.366 nan 8.370 nan 0.000 0.464 104 K N 0.377 120.756 120.400 -0.035 0.000 2.025 104 K HA -0.101 4.219 4.320 0.001 0.000 0.207 104 K C 2.221 178.818 176.600 -0.005 0.000 1.049 104 K CA 0.336 56.617 56.287 -0.011 0.000 0.933 104 K CB -0.274 32.225 32.500 -0.001 0.000 0.714 104 K HN 0.008 nan 8.250 nan 0.000 0.438 105 L N 1.791 122.991 121.223 -0.039 0.000 2.042 105 L HA -0.189 4.151 4.340 0.001 0.000 0.210 105 L C 2.518 179.401 176.870 0.022 0.000 1.076 105 L CA 1.573 56.400 54.840 -0.022 0.000 0.749 105 L CB -0.347 41.633 42.059 -0.133 0.000 0.893 105 L HN 0.090 nan 8.230 nan 0.000 0.432 106 R N -0.979 119.497 120.500 -0.041 0.000 2.070 106 R HA -0.187 4.154 4.340 0.001 0.000 0.233 106 R C 2.182 178.534 176.300 0.087 0.000 1.137 106 R CA 1.502 57.594 56.100 -0.014 0.000 0.945 106 R CB -0.410 29.850 30.300 -0.066 0.000 0.845 106 R HN 0.482 nan 8.270 nan 0.000 0.430 107 A N 0.678 123.530 122.820 0.053 0.000 1.877 107 A HA -0.130 4.191 4.320 0.001 0.000 0.216 107 A C 2.351 179.990 177.584 0.093 0.000 1.186 107 A CA 1.825 53.900 52.037 0.063 0.000 0.620 107 A CB -0.845 18.174 19.000 0.032 0.000 0.822 107 A HN 0.545 nan 8.150 nan 0.000 0.443 108 A N -1.481 121.396 122.820 0.095 0.000 1.933 108 A HA -0.053 4.267 4.320 0.001 0.000 0.218 108 A C 2.039 179.723 177.584 0.168 0.000 1.175 108 A CA 1.551 53.648 52.037 0.100 0.000 0.628 108 A CB -0.716 18.335 19.000 0.085 0.000 0.814 108 A HN 0.653 nan 8.150 nan 0.000 0.444 109 F N 1.106 121.097 119.950 0.068 0.000 2.126 109 F HA -0.083 4.445 4.527 0.001 0.000 0.299 109 F C 2.320 178.236 175.800 0.192 0.000 1.096 109 F CA 1.651 59.730 58.000 0.131 0.000 1.255 109 F CB -0.573 38.429 39.000 0.004 0.000 0.997 109 F HN 0.221 nan 8.300 nan 0.000 0.479 110 G N -0.398 108.544 108.800 0.237 0.000 2.418 110 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 110 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 110 G C 1.327 176.265 174.900 0.062 0.000 1.158 110 G CA 1.038 46.223 45.100 0.143 0.000 0.771 110 G HN 0.317 nan 8.290 nan 0.000 0.545 111 D N 0.342 120.774 120.400 0.053 0.000 2.097 111 D HA -0.100 4.541 4.640 0.001 0.000 0.195 111 D C 2.792 179.084 176.300 -0.014 0.000 0.989 111 D CA 0.829 54.838 54.000 0.014 0.000 0.827 111 D CB -0.647 40.158 40.800 0.009 0.000 0.966 111 D HN 0.179 nan 8.370 nan 0.000 0.456 112 V N 1.114 121.015 119.914 -0.022 0.000 2.255 112 V HA -0.206 3.914 4.120 0.001 0.000 0.247 112 V C 2.571 178.582 176.094 -0.137 0.000 1.051 112 V CA 2.185 64.435 62.300 -0.083 0.000 1.018 112 V CB -1.121 30.646 31.823 -0.093 0.000 0.641 112 V HN 0.276 nan 8.190 nan 0.000 0.445 113 G N -0.543 108.195 108.800 -0.103 0.000 2.442 113 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 113 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 113 G C 1.707 176.564 174.900 -0.072 0.000 1.141 113 G CA 1.058 46.105 45.100 -0.089 0.000 0.763 113 G HN 0.644 nan 8.290 nan 0.000 0.554 114 A N 0.158 122.956 122.820 -0.036 0.000 2.015 114 A HA 0.113 4.433 4.320 0.001 0.000 0.219 114 A C 2.591 180.136 177.584 -0.066 0.000 1.163 114 A CA 2.021 54.037 52.037 -0.035 0.000 0.646 114 A CB -0.460 18.532 19.000 -0.014 0.000 0.806 114 A HN 0.328 nan 8.150 nan 0.000 0.448 115 S N -1.176 114.487 115.700 -0.061 0.000 2.387 115 S HA -0.152 4.319 4.470 0.001 0.000 0.226 115 S C 1.963 176.462 174.600 -0.168 0.000 1.026 115 S CA 1.298 59.470 58.200 -0.048 0.000 0.972 115 S CB -0.574 62.682 63.200 0.093 0.000 0.814 115 S HN 0.742 nan 8.310 nan 0.000 0.477 116 C N 1.417 120.568 119.300 -0.249 0.000 2.436 116 C HA -0.007 4.454 4.460 0.001 0.000 0.277 116 C C 2.694 177.330 174.990 -0.589 0.000 1.241 116 C CA 0.545 59.248 59.018 -0.524 0.000 1.721 116 C CB -1.006 26.455 27.740 -0.464 0.000 2.043 116 C HN 0.562 nan 8.230 nan 0.000 0.472 117 K N 1.036 121.257 120.400 -0.298 0.000 2.063 117 K HA -0.159 4.161 4.320 0.001 0.000 0.208 117 K C 2.201 178.734 176.600 -0.112 0.000 1.048 117 K CA 1.682 57.882 56.287 -0.145 0.000 0.928 117 K CB -0.375 32.104 32.500 -0.035 0.000 0.713 117 K HN 0.461 nan 8.250 nan 0.000 0.442 118 A N 0.809 123.557 122.820 -0.119 0.000 1.908 118 A HA -0.233 4.088 4.320 0.001 0.000 0.218 118 A C 2.509 180.050 177.584 -0.072 0.000 1.181 118 A CA 1.869 53.856 52.037 -0.082 0.000 0.627 118 A CB -1.210 17.743 19.000 -0.078 0.000 0.818 118 A HN 0.603 nan 8.150 nan 0.000 0.445 119 C N -0.785 118.434 119.300 -0.134 0.000 2.453 119 C HA -0.113 4.347 4.460 0.001 0.000 0.277 119 C C 2.561 177.624 174.990 0.122 0.000 1.262 119 C CA 1.388 60.391 59.018 -0.025 0.000 1.718 119 C CB -1.645 25.978 27.740 -0.194 0.000 2.031 119 C HN 0.751 nan 8.230 nan 0.000 0.480 120 H N -0.050 119.029 119.070 0.014 0.000 2.352 120 H HA -0.155 4.401 4.556 0.001 0.000 0.299 120 H C 1.838 177.164 175.328 -0.003 0.000 1.097 120 H CA 1.648 57.712 56.048 0.027 0.000 1.311 120 H CB -0.103 29.663 29.762 0.007 0.000 1.377 120 H HN 0.507 nan 8.280 nan 0.000 0.504 121 D N 0.014 120.465 120.400 0.085 0.000 2.158 121 D HA -0.112 4.528 4.640 0.001 0.000 0.197 121 D C 2.090 178.337 176.300 -0.088 0.000 0.995 121 D CA 1.300 55.299 54.000 -0.001 0.000 0.846 121 D CB -0.122 40.663 40.800 -0.024 0.000 0.941 121 D HN 0.255 nan 8.370 nan 0.000 0.456 122 S N -1.172 114.411 115.700 -0.195 0.000 2.475 122 S HA 0.017 4.488 4.470 0.001 0.000 0.224 122 S C 1.018 175.228 174.600 -0.650 0.000 1.042 122 S CA 0.088 57.975 58.200 -0.522 0.000 0.935 122 S CB 0.227 62.855 63.200 -0.954 0.000 0.801 122 S HN 0.273 nan 8.310 nan 0.000 0.509 123 Y N 0.887 121.214 120.300 0.045 0.000 2.500 123 Y HA 0.428 4.978 4.550 0.001 0.000 0.246 123 Y C 0.581 176.508 175.900 0.045 0.000 1.146 123 Y CA -0.689 57.430 58.100 0.031 0.000 1.230 123 Y CB 0.328 38.827 38.460 0.065 0.000 1.214 123 Y HN 0.005 nan 8.280 nan 0.000 0.526 124 R N 1.299 121.905 120.500 0.176 0.000 2.589 124 R HA 0.422 4.762 4.340 0.001 0.000 0.293 124 R C -0.411 175.927 176.300 0.065 0.000 0.963 124 R CA -0.589 55.585 56.100 0.124 0.000 0.905 124 R CB 1.116 31.453 30.300 0.061 0.000 1.144 124 R HN -0.058 nan 8.270 nan 0.000 0.459 125 K N 0.000 120.437 120.400 0.061 0.000 2.780 125 K HA 0.000 4.320 4.320 0.001 0.000 0.191 125 K CA 0.000 56.310 56.287 0.039 0.000 0.838 125 K CB 0.000 32.528 32.500 0.047 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543