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 3kno_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.100 63.100 0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 0.001 0.000 0.726 3 R N 1.612 122.113 120.500 0.001 0.000 2.393 3 R HA 0.769 5.109 4.340 -0.000 0.000 0.310 3 R C -0.683 175.618 176.300 0.002 0.000 0.968 3 R CA -0.416 55.685 56.100 0.002 0.000 0.867 3 R CB 1.479 31.780 30.300 0.002 0.000 1.124 3 R HN 0.583 nan 8.270 nan 0.000 0.450 4 A N 6.094 128.915 122.820 0.002 0.000 3.150 4 A HA 0.193 4.513 4.320 -0.000 0.000 0.328 4 A C -0.084 177.502 177.584 0.003 0.000 1.104 4 A CA -0.811 51.227 52.037 0.002 0.000 0.937 4 A CB -0.098 18.903 19.000 0.001 0.000 1.073 4 A HN 0.840 nan 8.150 nan 0.000 0.497 5 K N -0.218 120.185 120.400 0.003 0.000 2.457 5 K HA 0.064 4.384 4.320 -0.000 0.000 0.269 5 K C 0.736 177.339 176.600 0.005 0.000 0.969 5 K CA 0.562 56.852 56.287 0.005 0.000 0.921 5 K CB -0.048 32.456 32.500 0.005 0.000 0.940 5 K HN 0.124 nan 8.250 nan 0.000 0.517 6 T N 0.711 115.270 114.554 0.008 0.000 2.624 6 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 6 T C 1.555 176.259 174.700 0.007 0.000 1.041 6 T CA 2.429 64.533 62.100 0.008 0.000 1.159 6 T CB -0.946 67.930 68.868 0.014 0.000 0.863 6 T HN 0.941 nan 8.240 nan 0.000 0.434 7 G N -0.457 108.348 108.800 0.008 0.000 3.078 7 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.227 7 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.227 7 G C 1.003 175.908 174.900 0.008 0.000 1.306 7 G CA 1.010 46.114 45.100 0.007 0.000 0.841 7 G HN 0.680 nan 8.290 nan 0.000 0.530 8 V N -1.220 118.699 119.914 0.008 0.000 5.258 8 V HA 0.111 4.231 4.120 -0.000 0.000 0.122 8 V C 2.456 178.555 176.094 0.010 0.000 1.199 8 V CA 1.280 63.585 62.300 0.010 0.000 1.018 8 V CB -0.692 31.134 31.823 0.006 0.000 1.289 8 V HN 1.084 nan 8.190 nan 0.000 0.656 9 V N 1.405 121.320 119.914 0.001 0.000 2.408 9 V HA -0.521 3.599 4.120 -0.000 0.000 0.236 9 V C 2.295 178.379 176.094 -0.016 0.000 1.064 9 V CA 3.367 65.661 62.300 -0.010 0.000 1.095 9 V CB -1.510 30.303 31.823 -0.015 0.000 0.921 9 V HN 0.628 nan 8.190 nan 0.000 0.474 10 R N 0.034 120.530 120.500 -0.006 0.000 2.094 10 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 10 R C 2.630 178.972 176.300 0.071 0.000 1.137 10 R CA 2.408 58.509 56.100 0.002 0.000 0.943 10 R CB -0.343 29.992 30.300 0.059 0.000 0.850 10 R HN 0.657 nan 8.270 nan 0.000 0.433 11 R N 0.233 120.780 120.500 0.078 0.000 2.080 11 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 11 R C 2.366 178.708 176.300 0.070 0.000 1.137 11 R CA 1.874 58.027 56.100 0.088 0.000 0.943 11 R CB -0.106 30.223 30.300 0.050 0.000 0.846 11 R HN 0.237 nan 8.270 nan 0.000 0.431 12 R N 0.532 121.051 120.500 0.032 0.000 2.096 12 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 12 R C 2.375 178.681 176.300 0.009 0.000 1.134 12 R CA 2.066 58.175 56.100 0.016 0.000 0.917 12 R CB -0.445 29.855 30.300 0.001 0.000 0.832 12 R HN 0.229 nan 8.270 nan 0.000 0.430 13 K N -0.274 120.109 120.400 -0.028 0.000 2.107 13 K HA -0.266 4.054 4.320 -0.000 0.000 0.211 13 K C 2.049 178.607 176.600 -0.070 0.000 1.049 13 K CA 1.985 58.226 56.287 -0.078 0.000 0.927 13 K CB -0.349 32.060 32.500 -0.152 0.000 0.714 13 K HN 0.452 nan 8.250 nan 0.000 0.452 14 H N 0.275 119.343 119.070 -0.004 0.000 2.268 14 H HA -0.043 4.513 4.556 -0.000 0.000 0.304 14 H C 2.244 177.569 175.328 -0.006 0.000 1.064 14 H CA 1.247 57.293 56.048 -0.004 0.000 1.316 14 H CB 0.065 29.828 29.762 0.001 0.000 1.386 14 H HN 0.005 nan 8.280 nan 0.000 0.496 15 K N 2.186 122.672 120.400 0.143 0.000 2.228 15 K HA -0.268 4.052 4.320 -0.000 0.000 0.205 15 K C 1.857 178.482 176.600 0.041 0.000 1.045 15 K CA 1.724 58.051 56.287 0.067 0.000 0.931 15 K CB -0.253 32.274 32.500 0.045 0.000 0.727 15 K HN 0.315 nan 8.250 nan 0.000 0.458 16 K N 0.438 120.859 120.400 0.034 0.000 2.026 16 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 16 K C 2.204 178.810 176.600 0.010 0.000 1.048 16 K CA 1.268 57.562 56.287 0.011 0.000 0.929 16 K CB -0.041 32.457 32.500 -0.004 0.000 0.713 16 K HN 0.103 nan 8.250 nan 0.000 0.439 17 I N 1.786 122.369 120.570 0.023 0.000 2.163 17 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 17 I C 2.479 178.615 176.117 0.033 0.000 1.081 17 I CA 1.125 62.437 61.300 0.019 0.000 1.353 17 I CB -0.961 37.058 38.000 0.031 0.000 1.054 17 I HN 0.261 nan 8.210 nan 0.000 0.407 18 L N 0.568 121.819 121.223 0.045 0.000 2.089 18 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 18 L C 2.561 179.436 176.870 0.008 0.000 1.079 18 L CA 1.648 56.509 54.840 0.035 0.000 0.758 18 L CB -0.608 41.468 42.059 0.028 0.000 0.891 18 L HN 0.283 nan 8.230 nan 0.000 0.433 19 K N -0.655 119.744 120.400 -0.002 0.000 2.103 19 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 19 K C 1.891 178.465 176.600 -0.044 0.000 1.052 19 K CA 0.617 56.890 56.287 -0.023 0.000 0.945 19 K CB -0.132 32.359 32.500 -0.016 0.000 0.722 19 K HN 0.133 nan 8.250 nan 0.000 0.443 20 L N 0.678 121.885 121.223 -0.027 0.000 2.456 20 L HA 0.005 4.345 4.340 -0.000 0.000 0.224 20 L C 1.600 178.428 176.870 -0.070 0.000 1.148 20 L CA 1.303 56.123 54.840 -0.034 0.000 0.825 20 L CB -0.747 41.310 42.059 -0.004 0.000 0.937 20 L HN 0.071 nan 8.230 nan 0.000 0.450 21 A N -1.460 121.322 122.820 -0.063 0.000 2.303 21 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 21 A C 0.941 178.289 177.584 -0.393 0.000 1.205 21 A CA -0.257 51.700 52.037 -0.134 0.000 0.875 21 A CB 0.024 19.173 19.000 0.249 0.000 0.910 21 A HN 0.096 nan 8.150 nan 0.000 0.501 22 K N 0.316 120.573 120.400 -0.239 0.000 2.511 22 K HA 0.218 4.538 4.320 -0.000 0.000 0.280 22 K C 1.089 177.515 176.600 -0.290 0.000 1.008 22 K CA 1.215 57.387 56.287 -0.193 0.000 1.050 22 K CB 0.203 32.632 32.500 -0.118 0.000 0.889 22 K HN 0.820 nan 8.250 nan 0.000 0.484 23 G N 2.814 111.509 108.800 -0.175 0.000 2.201 23 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.212 23 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.212 23 G C -0.278 174.628 174.900 0.010 0.000 0.994 23 G CA -0.452 44.577 45.100 -0.118 0.000 0.644 23 G HN 0.575 nan 8.290 nan 0.000 0.508 24 Y N 0.465 120.801 120.300 0.061 0.000 2.336 24 Y HA 0.313 4.863 4.550 -0.000 0.000 0.335 24 Y C 1.598 177.586 175.900 0.147 0.000 1.046 24 Y CA -1.118 57.044 58.100 0.105 0.000 1.198 24 Y CB 0.615 39.120 38.460 0.076 0.000 1.182 24 Y HN 0.279 nan 8.280 nan 0.000 0.502 25 W N 3.941 125.344 121.300 0.171 0.000 1.987 25 W HA -0.258 4.402 4.660 -0.000 0.000 0.309 25 W C 1.158 177.716 176.519 0.066 0.000 1.137 25 W CA 2.379 59.777 57.345 0.089 0.000 1.019 25 W CB -0.697 28.800 29.460 0.063 0.000 1.084 25 W HN 0.699 nan 8.180 nan 0.000 0.505 26 G N 0.266 109.364 108.800 0.497 0.000 2.394 26 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.256 26 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.256 26 G C 0.909 175.875 174.900 0.109 0.000 1.504 26 G CA 0.328 45.590 45.100 0.270 0.000 1.051 26 G HN 0.360 nan 8.290 nan 0.000 0.550 27 L N -0.427 120.850 121.223 0.090 0.000 2.450 27 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 27 L C 2.922 179.835 176.870 0.072 0.000 1.149 27 L CA 0.491 55.363 54.840 0.053 0.000 0.816 27 L CB -0.342 41.740 42.059 0.039 0.000 0.932 27 L HN 0.372 nan 8.230 nan 0.000 0.449 28 R N 0.103 120.667 120.500 0.106 0.000 2.350 28 R HA -0.173 4.167 4.340 -0.000 0.000 0.246 28 R C 2.170 178.593 176.300 0.206 0.000 1.182 28 R CA 1.483 57.653 56.100 0.116 0.000 1.030 28 R CB -0.396 29.960 30.300 0.093 0.000 0.861 28 R HN 0.513 nan 8.270 nan 0.000 0.483 29 S N -1.675 114.121 115.700 0.161 0.000 2.559 29 S HA 0.202 4.672 4.470 -0.000 0.000 0.226 29 S C 1.224 175.858 174.600 0.057 0.000 1.030 29 S CA -0.523 57.756 58.200 0.131 0.000 0.956 29 S CB 0.583 63.836 63.200 0.087 0.000 0.900 29 S HN -0.011 nan 8.310 nan 0.000 0.510 30 K N 1.439 121.862 120.400 0.038 0.000 2.399 30 K HA 0.324 4.644 4.320 -0.000 0.000 0.196 30 K C 0.459 177.056 176.600 -0.005 0.000 1.103 30 K CA 0.192 56.483 56.287 0.007 0.000 0.986 30 K CB 0.296 32.793 32.500 -0.005 0.000 0.952 30 K HN 0.324 nan 8.250 nan 0.000 0.541 31 S N 1.092 116.796 115.700 0.007 0.000 2.411 31 S HA 0.312 4.782 4.470 -0.000 0.000 0.304 31 S C 1.232 175.823 174.600 -0.015 0.000 1.098 31 S CA -0.375 57.818 58.200 -0.012 0.000 1.068 31 S CB -0.890 62.313 63.200 0.006 0.000 1.032 31 S HN 0.257 nan 8.310 nan 0.000 0.511 32 F N 5.259 125.162 119.950 -0.078 0.000 2.440 32 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 32 F C 1.930 177.747 175.800 0.027 0.000 1.077 32 F CA 1.570 59.517 58.000 -0.088 0.000 1.462 32 F CB -0.979 37.718 39.000 -0.505 0.000 1.101 32 F HN 0.828 nan 8.300 nan 0.000 0.584 33 R N -1.222 119.286 120.500 0.013 0.000 2.107 33 R HA 0.094 4.434 4.340 -0.000 0.000 0.195 33 R C 2.061 178.397 176.300 0.060 0.000 1.214 33 R CA 0.109 56.248 56.100 0.066 0.000 1.129 33 R CB -0.616 29.713 30.300 0.049 0.000 1.045 33 R HN 0.182 nan 8.270 nan 0.000 0.489 34 K N 1.645 122.067 120.400 0.037 0.000 2.113 34 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 34 K C 2.027 178.643 176.600 0.026 0.000 1.047 34 K CA 1.681 57.989 56.287 0.034 0.000 0.928 34 K CB -0.364 32.154 32.500 0.029 0.000 0.716 34 K HN 0.214 nan 8.250 nan 0.000 0.446 35 A N 1.597 124.440 122.820 0.038 0.000 1.841 35 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 35 A C 2.255 179.839 177.584 0.001 0.000 1.199 35 A CA 2.169 54.239 52.037 0.054 0.000 0.621 35 A CB -0.734 18.318 19.000 0.086 0.000 0.835 35 A HN 0.435 nan 8.150 nan 0.000 0.445 36 R N 0.073 120.567 120.500 -0.009 0.000 2.136 36 R HA -0.275 4.065 4.340 -0.000 0.000 0.242 36 R C 1.934 178.144 176.300 -0.150 0.000 1.131 36 R CA 2.358 58.376 56.100 -0.136 0.000 0.937 36 R CB -0.696 29.557 30.300 -0.079 0.000 0.863 36 R HN 0.669 nan 8.270 nan 0.000 0.435 37 E N -0.473 119.796 120.200 0.115 0.000 2.114 37 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 37 E C 1.980 178.636 176.600 0.095 0.000 1.008 37 E CA 2.270 58.843 56.400 0.288 0.000 0.810 37 E CB -0.195 29.587 29.700 0.137 0.000 0.739 37 E HN 0.518 nan 8.360 nan 0.000 0.456 38 T N 1.152 115.659 114.554 -0.078 0.000 2.833 38 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 38 T C 1.864 176.387 174.700 -0.294 0.000 1.054 38 T CA 0.706 62.653 62.100 -0.256 0.000 1.135 38 T CB -0.076 68.521 68.868 -0.452 0.000 0.869 38 T HN 0.097 nan 8.240 nan 0.000 0.466 39 L N -0.489 120.603 121.223 -0.219 0.000 2.044 39 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 39 L C 2.213 178.982 176.870 -0.167 0.000 1.075 39 L CA 1.308 56.037 54.840 -0.185 0.000 0.747 39 L CB -0.653 41.268 42.059 -0.229 0.000 0.903 39 L HN 0.230 nan 8.230 nan 0.000 0.435 40 F N 0.333 120.222 119.950 -0.102 0.000 2.045 40 F HA -0.401 4.126 4.527 -0.000 0.000 0.297 40 F C 2.675 178.368 175.800 -0.178 0.000 1.114 40 F CA 1.554 59.487 58.000 -0.111 0.000 1.207 40 F CB -0.654 38.283 39.000 -0.104 0.000 0.964 40 F HN 0.096 nan 8.300 nan 0.000 0.486 41 A N -0.080 122.695 122.820 -0.074 0.000 1.858 41 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 41 A C 2.369 179.662 177.584 -0.484 0.000 1.190 41 A CA 1.875 53.658 52.037 -0.423 0.000 0.617 41 A CB -1.492 17.140 19.000 -0.614 0.000 0.827 41 A HN 0.374 nan 8.150 nan 0.000 0.443 42 A N -0.565 122.062 122.820 -0.321 0.000 1.894 42 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 42 A C 2.483 180.067 177.584 0.000 0.000 1.237 42 A CA 2.745 54.712 52.037 -0.118 0.000 0.660 42 A CB -1.638 17.341 19.000 -0.036 0.000 0.835 42 A HN 0.912 nan 8.150 nan 0.000 0.461 43 G N -1.096 107.702 108.800 -0.003 0.000 2.404 43 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 43 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 43 G C 1.509 176.464 174.900 0.092 0.000 1.174 43 G CA 1.060 46.192 45.100 0.053 0.000 0.780 43 G HN 0.714 nan 8.290 nan 0.000 0.537 44 N N -0.725 118.007 118.700 0.054 0.000 2.021 44 N HA -0.194 4.546 4.740 -0.000 0.000 0.198 44 N C 1.780 177.414 175.510 0.207 0.000 1.041 44 N CA 1.270 54.369 53.050 0.081 0.000 0.862 44 N CB -0.278 38.224 38.487 0.025 0.000 1.048 44 N HN 0.543 nan 8.380 nan 0.000 0.427 45 Y N 0.859 121.146 120.300 -0.022 0.000 1.915 45 Y HA -0.381 4.169 4.550 -0.000 0.000 0.195 45 Y C 2.673 178.532 175.900 -0.068 0.000 0.952 45 Y CA 0.872 58.864 58.100 -0.181 0.000 0.919 45 Y CB -0.762 37.499 38.460 -0.331 0.000 0.873 45 Y HN 0.270 nan 8.280 nan 0.000 0.570 46 A N 0.132 123.050 122.820 0.163 0.000 1.762 46 A HA -0.446 3.874 4.320 -0.000 0.000 0.285 46 A C 1.836 179.557 177.584 0.229 0.000 2.926 46 A CA 2.882 55.031 52.037 0.186 0.000 0.873 46 A CB -2.151 16.948 19.000 0.166 0.000 0.820 46 A HN 0.789 nan 8.150 nan 0.000 0.524 47 Y N 0.155 120.524 120.300 0.116 0.000 2.003 47 Y HA -0.262 4.288 4.550 -0.000 0.000 0.261 47 Y C 2.549 178.520 175.900 0.118 0.000 1.211 47 Y CA 3.070 61.232 58.100 0.103 0.000 1.098 47 Y CB -0.716 37.797 38.460 0.087 0.000 0.925 47 Y HN 0.420 nan 8.280 nan 0.000 0.498 48 A N -1.968 121.006 122.820 0.256 0.000 2.208 48 A HA -0.011 4.309 4.320 -0.000 0.000 0.209 48 A C 1.329 178.998 177.584 0.142 0.000 1.161 48 A CA 0.814 52.915 52.037 0.106 0.000 0.782 48 A CB -0.803 18.384 19.000 0.313 0.000 0.816 48 A HN 0.684 nan 8.150 nan 0.000 0.477 49 H N -0.248 118.821 119.070 -0.002 0.000 2.551 49 H HA 0.164 4.720 4.556 -0.000 0.000 0.266 49 H C 2.087 177.392 175.328 -0.038 0.000 0.977 49 H CA 0.730 56.761 56.048 -0.029 0.000 1.163 49 H CB 0.152 29.907 29.762 -0.012 0.000 1.381 49 H HN 0.485 nan 8.280 nan 0.000 0.581 50 R N 0.142 120.656 120.500 0.023 0.000 2.062 50 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 50 R C 1.683 177.937 176.300 -0.077 0.000 1.161 50 R CA 0.473 56.555 56.100 -0.030 0.000 0.994 50 R CB 0.048 30.311 30.300 -0.061 0.000 0.888 50 R HN 0.145 nan 8.270 nan 0.000 0.442 51 K N 0.642 120.954 120.400 -0.147 0.000 2.442 51 K HA -0.101 4.219 4.320 -0.000 0.000 0.199 51 K C 2.059 178.606 176.600 -0.088 0.000 1.044 51 K CA 0.651 56.856 56.287 -0.136 0.000 0.941 51 K CB 0.027 32.404 32.500 -0.204 0.000 0.759 51 K HN 0.041 nan 8.250 nan 0.000 0.472 52 R N 1.281 121.727 120.500 -0.089 0.000 2.055 52 R HA 0.008 4.348 4.340 -0.000 0.000 0.221 52 R C 2.139 178.381 176.300 -0.096 0.000 1.154 52 R CA 0.916 56.950 56.100 -0.111 0.000 0.975 52 R CB -0.292 29.890 30.300 -0.196 0.000 0.869 52 R HN 0.103 nan 8.270 nan 0.000 0.437 53 R N 1.026 121.483 120.500 -0.072 0.000 2.174 53 R HA -0.168 4.172 4.340 -0.000 0.000 0.253 53 R C 1.786 178.110 176.300 0.041 0.000 1.165 53 R CA 1.661 57.764 56.100 0.005 0.000 0.984 53 R CB 0.017 30.353 30.300 0.061 0.000 0.873 53 R HN 0.016 nan 8.270 nan 0.000 0.456 54 K N 0.711 121.103 120.400 -0.014 0.000 2.044 54 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 54 K C 1.922 178.490 176.600 -0.054 0.000 1.049 54 K CA 2.062 58.334 56.287 -0.024 0.000 0.927 54 K CB -0.365 32.121 32.500 -0.024 0.000 0.713 54 K HN 0.507 nan 8.250 nan 0.000 0.443 55 R N 0.266 120.726 120.500 -0.067 0.000 2.359 55 R HA 0.111 4.451 4.340 -0.000 0.000 0.231 55 R C 0.473 176.686 176.300 -0.146 0.000 0.913 55 R CA 0.528 56.572 56.100 -0.092 0.000 1.075 55 R CB 0.131 30.392 30.300 -0.064 0.000 1.087 55 R HN -0.035 nan 8.270 nan 0.000 0.515 56 D N 0.091 120.402 120.400 -0.148 0.000 2.240 56 D HA 0.063 4.703 4.640 -0.000 0.000 0.206 56 D C 0.901 176.974 176.300 -0.378 0.000 0.963 56 D CA 0.851 54.719 54.000 -0.218 0.000 0.863 56 D CB 0.117 40.810 40.800 -0.178 0.000 0.973 56 D HN 0.122 nan 8.370 nan 0.000 0.501 57 F N 0.422 120.061 119.950 -0.518 0.000 2.123 57 F HA 0.151 4.678 4.527 -0.000 0.000 0.289 57 F C 2.433 177.404 175.800 -1.382 0.000 1.099 57 F CA 0.627 58.069 58.000 -0.930 0.000 1.234 57 F CB -0.232 38.155 39.000 -1.022 0.000 1.034 57 F HN -0.252 nan 8.300 nan 0.000 0.479 58 R N 0.603 120.506 120.500 -0.994 0.000 2.178 58 R HA -0.273 4.067 4.340 -0.000 0.000 0.257 58 R C 2.411 178.569 176.300 -0.236 0.000 1.163 58 R CA 1.938 57.762 56.100 -0.460 0.000 0.981 58 R CB -0.385 29.877 30.300 -0.063 0.000 0.878 58 R HN 0.229 nan 8.270 nan 0.000 0.454 59 R N 0.343 120.666 120.500 -0.295 0.000 2.073 59 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 59 R C 2.410 178.580 176.300 -0.217 0.000 1.134 59 R CA 1.345 57.317 56.100 -0.214 0.000 0.952 59 R CB -0.359 29.813 30.300 -0.213 0.000 0.850 59 R HN 0.271 nan 8.270 nan 0.000 0.433 60 L N 0.294 121.313 121.223 -0.341 0.000 2.017 60 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 60 L C 1.780 178.634 176.870 -0.027 0.000 1.073 60 L CA 1.790 56.482 54.840 -0.246 0.000 0.745 60 L CB -1.058 40.776 42.059 -0.375 0.000 0.894 60 L HN 0.342 nan 8.230 nan 0.000 0.432 61 W N 0.631 121.934 121.300 0.005 0.000 2.315 61 W HA -0.265 4.395 4.660 -0.000 0.000 0.323 61 W C 2.604 179.135 176.519 0.021 0.000 1.233 61 W CA 0.477 57.849 57.345 0.045 0.000 1.267 61 W CB -1.333 28.191 29.460 0.106 0.000 1.160 61 W HN 0.123 nan 8.180 nan 0.000 0.474 62 I N 0.295 120.986 120.570 0.203 0.000 2.290 62 I HA -0.289 3.881 4.170 -0.000 0.000 0.253 62 I C 2.011 178.067 176.117 -0.103 0.000 1.112 62 I CA 1.503 62.771 61.300 -0.052 0.000 1.377 62 I CB -1.867 35.980 38.000 -0.254 0.000 1.060 62 I HN -0.119 nan 8.210 nan 0.000 0.428 63 V N 0.462 120.346 119.914 -0.050 0.000 2.256 63 V HA -0.167 3.953 4.120 -0.000 0.000 0.240 63 V C 2.552 178.639 176.094 -0.012 0.000 1.036 63 V CA 1.325 63.593 62.300 -0.053 0.000 1.008 63 V CB -0.899 30.887 31.823 -0.062 0.000 0.648 63 V HN 0.244 nan 8.190 nan 0.000 0.453 64 R N -0.350 120.160 120.500 0.017 0.000 2.154 64 R HA -0.163 4.177 4.340 -0.000 0.000 0.248 64 R C 2.154 178.429 176.300 -0.041 0.000 1.155 64 R CA 1.769 57.865 56.100 -0.007 0.000 0.979 64 R CB -0.500 29.823 30.300 0.037 0.000 0.869 64 R HN 0.516 nan 8.270 nan 0.000 0.452 65 I N 0.238 120.840 120.570 0.054 0.000 2.086 65 I HA -0.294 3.876 4.170 -0.000 0.000 0.233 65 I C 2.203 178.333 176.117 0.022 0.000 1.060 65 I CA 1.401 62.747 61.300 0.076 0.000 1.326 65 I CB -0.515 37.681 38.000 0.327 0.000 1.067 65 I HN 0.174 nan 8.210 nan 0.000 0.398 66 N N 1.498 120.290 118.700 0.152 0.000 2.037 66 N HA -0.207 4.533 4.740 -0.000 0.000 0.196 66 N C 1.254 176.776 175.510 0.020 0.000 1.034 66 N CA 1.884 55.014 53.050 0.133 0.000 0.861 66 N CB -0.206 38.359 38.487 0.130 0.000 1.039 66 N HN 0.355 nan 8.380 nan 0.000 0.427 67 A N -1.881 120.930 122.820 -0.016 0.000 2.604 67 A HA 0.550 4.870 4.320 -0.000 0.000 0.248 67 A C 0.931 178.462 177.584 -0.089 0.000 1.466 67 A CA 0.703 52.716 52.037 -0.040 0.000 1.222 67 A CB -0.927 18.048 19.000 -0.041 0.000 0.945 67 A HN 0.552 nan 8.150 nan 0.000 0.600 68 A N -1.864 120.883 122.820 -0.122 0.000 1.792 68 A HA 0.084 4.404 4.320 -0.000 0.000 0.189 68 A C 1.580 179.050 177.584 -0.191 0.000 1.926 68 A CA 0.771 52.668 52.037 -0.233 0.000 1.493 68 A CB -0.848 17.891 19.000 -0.435 0.000 1.554 68 A HN 1.235 nan 8.150 nan 0.000 0.340 69 C N 0.193 119.429 119.300 -0.107 0.000 2.626 69 C HA 0.419 4.879 4.460 -0.000 0.000 0.266 69 C C 2.016 177.013 174.990 0.012 0.000 1.317 69 C CA 0.844 59.829 59.018 -0.054 0.000 1.716 69 C CB -1.299 26.245 27.740 -0.325 0.000 1.819 69 C HN 0.521 nan 8.230 nan 0.000 0.578 70 R N 0.111 120.613 120.500 0.004 0.000 2.280 70 R HA 0.115 4.455 4.340 -0.000 0.000 0.195 70 R C 2.291 178.624 176.300 0.055 0.000 0.935 70 R CA 0.565 56.689 56.100 0.040 0.000 1.033 70 R CB -0.143 30.173 30.300 0.027 0.000 0.964 70 R HN 0.687 nan 8.270 nan 0.000 0.489 71 Q N -0.904 118.921 119.800 0.042 0.000 2.083 71 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 71 Q C 0.391 176.561 176.000 0.282 0.000 0.969 71 Q CA 1.094 56.965 55.803 0.113 0.000 0.838 71 Q CB 0.152 28.928 28.738 0.062 0.000 0.900 71 Q HN 0.592 nan 8.270 nan 0.000 0.436 72 H N -0.588 118.518 119.070 0.060 0.000 2.655 72 H HA 0.285 4.841 4.556 -0.000 0.000 0.309 72 H C 0.585 175.951 175.328 0.064 0.000 1.180 72 H CA -0.390 55.699 56.048 0.068 0.000 1.087 72 H CB 0.384 30.204 29.762 0.097 0.000 1.494 72 H HN 0.449 nan 8.280 nan 0.000 0.515 73 G N 1.339 110.236 108.800 0.162 0.000 4.045 73 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 73 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 73 G C 0.394 175.354 174.900 0.100 0.000 1.772 73 G CA -0.139 45.028 45.100 0.111 0.000 1.264 73 G HN 0.394 nan 8.290 nan 0.000 0.609 74 L N 1.407 122.697 121.223 0.111 0.000 2.371 74 L HA 0.597 4.936 4.340 -0.000 0.000 0.234 74 L C 0.305 177.241 176.870 0.110 0.000 1.230 74 L CA 0.307 55.213 54.840 0.109 0.000 0.825 74 L CB -0.043 42.092 42.059 0.126 0.000 1.157 74 L HN 0.908 nan 8.230 nan 0.000 0.565 75 N N -2.414 116.359 118.700 0.122 0.000 2.328 75 N HA 0.171 4.911 4.740 -0.000 0.000 0.299 75 N C 0.179 175.803 175.510 0.190 0.000 1.179 75 N CA -0.735 52.398 53.050 0.140 0.000 0.793 75 N CB 0.538 39.099 38.487 0.123 0.000 1.366 75 N HN 0.759 nan 8.380 nan 0.000 0.493 76 Y N 1.167 121.534 120.300 0.112 0.000 2.139 76 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 76 Y C 1.891 177.900 175.900 0.182 0.000 1.179 76 Y CA 2.483 60.683 58.100 0.167 0.000 1.161 76 Y CB -0.240 38.288 38.460 0.114 0.000 0.970 76 Y HN 0.695 nan 8.280 nan 0.000 0.511 77 S N -2.163 113.704 115.700 0.278 0.000 2.723 77 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 77 S C 0.984 175.642 174.600 0.097 0.000 0.967 77 S CA 1.059 59.370 58.200 0.185 0.000 0.958 77 S CB -0.425 62.868 63.200 0.155 0.000 0.778 77 S HN 0.523 nan 8.310 nan 0.000 0.537 78 T N -0.272 114.335 114.554 0.089 0.000 3.434 78 T HA 0.204 4.554 4.350 -0.000 0.000 0.279 78 T C 0.809 175.547 174.700 0.063 0.000 0.955 78 T CA -0.034 62.129 62.100 0.105 0.000 1.048 78 T CB -0.664 68.271 68.868 0.112 0.000 1.186 78 T HN 0.285 nan 8.240 nan 0.000 0.485 79 F N 2.940 122.825 119.950 -0.108 0.000 2.111 79 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 79 F C 1.742 177.409 175.800 -0.221 0.000 1.088 79 F CA 1.424 59.324 58.000 -0.166 0.000 1.243 79 F CB -0.324 38.566 39.000 -0.182 0.000 0.996 79 F HN 0.056 nan 8.300 nan 0.000 0.483 80 I N -0.515 119.873 120.570 -0.302 0.000 2.162 80 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 80 I C 2.394 178.398 176.117 -0.189 0.000 1.076 80 I CA 1.772 62.878 61.300 -0.324 0.000 1.353 80 I CB -1.716 36.120 38.000 -0.273 0.000 1.063 80 I HN 0.230 nan 8.210 nan 0.000 0.408 81 H N 1.540 120.513 119.070 -0.163 0.000 2.268 81 H HA -0.218 4.338 4.556 -0.000 0.000 0.288 81 H C 2.066 177.318 175.328 -0.126 0.000 1.088 81 H CA 2.387 58.371 56.048 -0.106 0.000 1.182 81 H CB -0.861 28.865 29.762 -0.061 0.000 1.348 81 H HN 0.293 nan 8.280 nan 0.000 0.499 82 G N -0.823 107.768 108.800 -0.349 0.000 2.679 82 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.212 82 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.212 82 G C 1.553 176.250 174.900 -0.338 0.000 1.137 82 G CA 0.632 45.495 45.100 -0.395 0.000 0.787 82 G HN 0.357 nan 8.290 nan 0.000 0.534 83 L N -0.219 120.780 121.223 -0.374 0.000 2.071 83 L HA 0.321 4.661 4.340 -0.000 0.000 0.201 83 L C 2.617 179.317 176.870 -0.284 0.000 1.076 83 L CA 1.441 56.034 54.840 -0.411 0.000 0.755 83 L CB -0.305 41.376 42.059 -0.629 0.000 0.915 83 L HN 0.011 nan 8.230 nan 0.000 0.445 84 K N -0.479 119.780 120.400 -0.234 0.000 2.217 84 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 84 K C 2.065 178.577 176.600 -0.146 0.000 1.051 84 K CA 0.987 57.182 56.287 -0.154 0.000 0.952 84 K CB 0.007 32.448 32.500 -0.098 0.000 0.736 84 K HN 0.052 nan 8.250 nan 0.000 0.453 85 K N -0.552 119.728 120.400 -0.200 0.000 2.217 85 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 85 K C 1.657 178.157 176.600 -0.167 0.000 1.051 85 K CA 0.906 57.075 56.287 -0.197 0.000 0.952 85 K CB 0.030 32.327 32.500 -0.339 0.000 0.736 85 K HN 0.167 nan 8.250 nan 0.000 0.453 86 A N 0.016 122.727 122.820 -0.182 0.000 1.823 86 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 86 A C 1.842 179.356 177.584 -0.116 0.000 1.225 86 A CA 1.759 53.708 52.037 -0.146 0.000 0.604 86 A CB -0.564 18.338 19.000 -0.162 0.000 0.878 86 A HN 0.485 nan 8.150 nan 0.000 0.450 87 G N -1.347 107.380 108.800 -0.121 0.000 4.286 87 G HA2 0.153 4.113 3.960 -0.000 0.000 0.204 87 G HA3 0.153 4.113 3.960 -0.000 0.000 0.204 87 G C 0.333 175.175 174.900 -0.098 0.000 1.218 87 G CA -0.047 44.997 45.100 -0.094 0.000 1.010 87 G HN 0.855 nan 8.290 nan 0.000 0.384 88 I N 2.432 122.934 120.570 -0.114 0.000 3.311 88 I HA 0.052 4.222 4.170 -0.000 0.000 0.304 88 I C 1.201 177.251 176.117 -0.111 0.000 1.245 88 I CA 1.240 62.471 61.300 -0.114 0.000 1.369 88 I CB 0.116 38.029 38.000 -0.144 0.000 1.433 88 I HN 0.617 nan 8.210 nan 0.000 0.525 89 E N 4.359 124.514 120.200 -0.075 0.000 2.472 89 E HA 0.103 4.453 4.350 -0.000 0.000 0.196 89 E C 0.689 177.264 176.600 -0.041 0.000 1.033 89 E CA -0.276 56.091 56.400 -0.055 0.000 0.886 89 E CB 0.222 29.899 29.700 -0.038 0.000 0.944 89 E HN 0.607 nan 8.360 nan 0.000 0.492 90 V N 1.765 121.651 119.914 -0.047 0.000 4.131 90 V HA -0.165 3.955 4.120 -0.000 0.000 0.262 90 V C 1.308 177.385 176.094 -0.027 0.000 0.852 90 V CA 0.957 63.235 62.300 -0.036 0.000 0.830 90 V CB -0.154 31.647 31.823 -0.038 0.000 1.159 90 V HN 0.373 nan 8.190 nan 0.000 0.384 91 D N -0.743 119.645 120.400 -0.020 0.000 3.958 91 D HA -0.309 4.331 4.640 -0.000 0.000 0.210 91 D C 1.063 177.351 176.300 -0.019 0.000 1.329 91 D CA 2.098 56.103 54.000 0.010 0.000 2.355 91 D CB -0.692 40.147 40.800 0.066 0.000 1.233 91 D HN 0.716 nan 8.370 nan 0.000 0.407 92 R N -0.208 120.300 120.500 0.014 0.000 3.591 92 R HA -0.247 4.093 4.340 -0.000 0.000 0.268 92 R C 1.027 177.371 176.300 0.074 0.000 1.102 92 R CA 1.654 57.780 56.100 0.042 0.000 0.732 92 R CB -2.070 28.224 30.300 -0.010 0.000 1.117 92 R HN 0.634 nan 8.270 nan 0.000 0.472 93 K N -3.515 116.972 120.400 0.146 0.000 3.553 93 K HA -0.365 3.955 4.320 -0.000 0.000 0.280 93 K C 1.106 177.653 176.600 -0.089 0.000 1.061 93 K CA 1.969 58.407 56.287 0.252 0.000 1.101 93 K CB -1.534 31.257 32.500 0.484 0.000 1.421 93 K HN 0.467 nan 8.250 nan 0.000 0.440 94 N N 0.551 118.901 118.700 -0.583 0.000 2.132 94 N HA 0.036 4.776 4.740 -0.000 0.000 0.187 94 N C 0.954 176.078 175.510 -0.644 0.000 1.038 94 N CA 1.442 53.638 53.050 -1.424 0.000 0.846 94 N CB 0.027 37.702 38.487 -1.353 0.000 1.012 94 N HN 0.296 nan 8.380 nan 0.000 0.429 95 L N 0.431 121.458 121.223 -0.327 0.000 2.713 95 L HA 0.200 4.540 4.340 -0.000 0.000 0.245 95 L C 1.296 178.168 176.870 0.004 0.000 1.169 95 L CA -0.011 54.746 54.840 -0.139 0.000 0.962 95 L CB -0.260 41.748 42.059 -0.086 0.000 1.161 95 L HN 0.241 nan 8.230 nan 0.000 0.427 96 A N -0.319 122.515 122.820 0.022 0.000 2.169 96 A HA -0.075 4.245 4.320 -0.000 0.000 0.210 96 A C 1.915 179.543 177.584 0.073 0.000 1.168 96 A CA 0.467 52.653 52.037 0.248 0.000 0.813 96 A CB -0.105 19.077 19.000 0.304 0.000 0.861 96 A HN 0.541 nan 8.150 nan 0.000 0.481 97 D N 0.784 121.158 120.400 -0.044 0.000 2.411 97 D HA -0.148 4.492 4.640 -0.000 0.000 0.226 97 D C 0.977 177.238 176.300 -0.066 0.000 0.988 97 D CA 0.566 54.524 54.000 -0.070 0.000 0.938 97 D CB -0.410 40.349 40.800 -0.069 0.000 0.883 97 D HN 0.484 nan 8.370 nan 0.000 0.525 98 L N -0.040 121.184 121.223 0.001 0.000 2.682 98 L HA 0.267 4.607 4.340 -0.000 0.000 0.240 98 L C 1.771 178.643 176.870 0.003 0.000 1.178 98 L CA 0.167 55.036 54.840 0.048 0.000 0.970 98 L CB -0.138 42.000 42.059 0.132 0.000 1.179 98 L HN 0.066 nan 8.230 nan 0.000 0.435 99 A N -1.099 121.531 122.820 -0.318 0.000 2.382 99 A HA 0.257 4.577 4.320 -0.000 0.000 0.228 99 A C 1.660 178.985 177.584 -0.430 0.000 1.217 99 A CA 0.090 51.620 52.037 -0.844 0.000 0.923 99 A CB 0.385 18.296 19.000 -1.815 0.000 0.979 99 A HN 0.155 nan 8.150 nan 0.000 0.515 100 V N -0.150 119.622 119.914 -0.238 0.000 2.635 100 V HA 0.158 4.278 4.120 -0.000 0.000 0.233 100 V C 0.889 176.934 176.094 -0.082 0.000 1.097 100 V CA 0.440 62.657 62.300 -0.140 0.000 1.134 100 V CB -0.459 31.311 31.823 -0.089 0.000 0.841 100 V HN 0.359 nan 8.190 nan 0.000 0.496 101 R N 1.553 122.021 120.500 -0.053 0.000 2.308 101 R HA 0.311 4.651 4.340 -0.000 0.000 0.305 101 R C -0.489 175.806 176.300 -0.008 0.000 1.053 101 R CA -0.113 55.973 56.100 -0.023 0.000 0.957 101 R CB 0.419 30.712 30.300 -0.011 0.000 1.022 101 R HN 0.447 nan 8.270 nan 0.000 0.461 102 E N 1.976 122.178 120.200 0.004 0.000 2.302 102 E HA -0.131 4.219 4.350 -0.000 0.000 0.186 102 E C -1.941 174.687 176.600 0.046 0.000 1.444 102 E CA 0.200 56.615 56.400 0.026 0.000 0.671 102 E CB -0.823 28.895 29.700 0.031 0.000 1.122 102 E HN 0.596 nan 8.360 nan 0.000 0.366 103 P HA -0.217 nan 4.420 nan 0.000 0.222 103 P C 1.174 178.564 177.300 0.149 0.000 1.147 103 P CA 1.280 64.413 63.100 0.055 0.000 0.790 103 P CB 0.356 32.068 31.700 0.019 0.000 0.780 104 Q N 1.005 120.875 119.800 0.116 0.000 1.935 104 Q HA -0.190 4.150 4.340 -0.000 0.000 0.212 104 Q C 2.380 178.465 176.000 0.140 0.000 1.008 104 Q CA 2.561 58.434 55.803 0.118 0.000 0.868 104 Q CB -2.181 26.602 28.738 0.075 0.000 0.946 104 Q HN 0.213 nan 8.270 nan 0.000 0.418 105 V N -1.539 118.445 119.914 0.117 0.000 2.527 105 V HA -0.288 3.832 4.120 -0.000 0.000 0.255 105 V C 1.969 178.144 176.094 0.135 0.000 1.081 105 V CA 2.045 64.407 62.300 0.103 0.000 1.092 105 V CB -1.017 30.855 31.823 0.082 0.000 0.673 105 V HN 0.291 nan 8.190 nan 0.000 0.470 106 F N 2.174 122.152 119.950 0.046 0.000 2.075 106 F HA 0.010 4.537 4.527 -0.000 0.000 0.297 106 F C 2.542 178.398 175.800 0.094 0.000 1.113 106 F CA 1.830 59.861 58.000 0.052 0.000 1.218 106 F CB -0.718 38.271 39.000 -0.020 0.000 0.984 106 F HN 0.179 nan 8.300 nan 0.000 0.472 107 A N -0.351 122.640 122.820 0.285 0.000 2.070 107 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 107 A C 2.117 179.783 177.584 0.137 0.000 1.159 107 A CA 1.608 53.829 52.037 0.307 0.000 0.656 107 A CB -0.619 18.641 19.000 0.434 0.000 0.800 107 A HN 0.455 nan 8.150 nan 0.000 0.453 108 E N 0.064 120.312 120.200 0.080 0.000 2.046 108 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 108 E C 2.072 178.656 176.600 -0.026 0.000 0.982 108 E CA 0.904 57.321 56.400 0.028 0.000 0.800 108 E CB -0.413 29.303 29.700 0.026 0.000 0.756 108 E HN 0.683 nan 8.360 nan 0.000 0.449 109 L N 0.726 121.901 121.223 -0.080 0.000 2.012 109 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 109 L C 2.583 179.369 176.870 -0.141 0.000 1.073 109 L CA 0.803 55.553 54.840 -0.150 0.000 0.748 109 L CB -0.781 41.137 42.059 -0.234 0.000 0.891 109 L HN -0.020 nan 8.230 nan 0.000 0.431 110 V N 0.087 119.960 119.914 -0.068 0.000 2.225 110 V HA -0.383 3.737 4.120 -0.000 0.000 0.252 110 V C 2.553 178.643 176.094 -0.008 0.000 1.055 110 V CA 2.288 64.613 62.300 0.042 0.000 1.032 110 V CB -0.846 31.058 31.823 0.135 0.000 0.655 110 V HN 0.512 nan 8.190 nan 0.000 0.458 111 E N 0.412 120.618 120.200 0.009 0.000 2.119 111 E HA -0.296 4.054 4.350 -0.000 0.000 0.221 111 E C 2.124 178.699 176.600 -0.042 0.000 1.062 111 E CA 1.818 58.214 56.400 -0.006 0.000 0.894 111 E CB -0.857 28.842 29.700 -0.001 0.000 0.785 111 E HN 0.532 nan 8.360 nan 0.000 0.472 112 R N 0.717 121.177 120.500 -0.066 0.000 2.198 112 R HA -0.165 4.175 4.340 -0.000 0.000 0.258 112 R C 2.129 178.364 176.300 -0.109 0.000 1.173 112 R CA 1.533 57.581 56.100 -0.087 0.000 0.991 112 R CB -1.057 29.177 30.300 -0.109 0.000 0.879 112 R HN 0.349 nan 8.270 nan 0.000 0.460 113 A N 2.115 124.858 122.820 -0.129 0.000 1.849 113 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 113 A C 1.910 179.444 177.584 -0.083 0.000 1.269 113 A CA 1.058 53.006 52.037 -0.148 0.000 0.605 113 A CB -0.379 18.493 19.000 -0.213 0.000 0.937 113 A HN 0.362 nan 8.150 nan 0.000 0.461 114 K N 0.110 120.488 120.400 -0.036 0.000 2.589 114 K HA 0.064 4.384 4.320 -0.000 0.000 0.195 114 K C 1.420 178.014 176.600 -0.010 0.000 1.040 114 K CA 1.195 57.481 56.287 -0.001 0.000 0.950 114 K CB -0.260 32.259 32.500 0.033 0.000 0.781 114 K HN 0.314 nan 8.250 nan 0.000 0.486 115 A N 1.386 124.189 122.820 -0.028 0.000 1.993 115 A HA 0.336 4.656 4.320 -0.000 0.000 0.207 115 A C 2.166 179.727 177.584 -0.039 0.000 1.224 115 A CA 0.441 52.462 52.037 -0.027 0.000 0.749 115 A CB -0.112 18.871 19.000 -0.029 0.000 0.884 115 A HN 0.353 nan 8.150 nan 0.000 0.467 116 A N -0.716 122.067 122.820 -0.062 0.000 2.258 116 A HA 0.140 4.460 4.320 -0.000 0.000 0.206 116 A C 0.944 178.488 177.584 -0.067 0.000 1.222 116 A CA 0.609 52.600 52.037 -0.076 0.000 0.822 116 A CB -0.151 18.780 19.000 -0.114 0.000 0.804 116 A HN 0.355 nan 8.150 nan 0.000 0.483 117 Q N -0.336 119.439 119.800 -0.040 0.000 2.088 117 Q HA 0.186 4.526 4.340 -0.000 0.000 0.270 117 Q C 0.692 176.691 176.000 -0.001 0.000 0.854 117 Q CA 0.246 56.041 55.803 -0.014 0.000 1.104 117 Q CB 0.155 28.895 28.738 0.004 0.000 1.251 117 Q HN 0.488 nan 8.270 nan 0.000 0.436 118 G N 0.000 108.795 108.800 -0.008 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925