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 1g74_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEETVDGRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.168 174.990 0.297 0.000 1.270 1 C CA 0.000 59.222 59.018 0.339 0.000 1.963 1 C CB 0.000 27.833 27.740 0.155 0.000 2.134 2 D N 1.745 122.237 120.400 0.153 0.000 2.265 2 D HA -0.052 4.587 4.640 -0.000 0.000 0.208 2 D C 1.927 178.289 176.300 0.104 0.000 0.977 2 D CA 1.424 55.489 54.000 0.110 0.000 0.871 2 D CB -0.204 40.632 40.800 0.059 0.000 0.925 2 D HN 0.679 nan 8.370 nan 0.000 0.485 3 A N -0.317 122.535 122.820 0.053 0.000 2.119 3 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 3 A C 1.638 179.179 177.584 -0.072 0.000 1.153 3 A CA 0.565 52.563 52.037 -0.065 0.000 0.692 3 A CB -0.533 18.333 19.000 -0.222 0.000 0.799 3 A HN 0.122 nan 8.150 nan 0.000 0.458 4 F N -0.565 119.474 119.950 0.147 0.000 2.619 4 F HA 0.129 4.656 4.527 -0.000 0.000 0.293 4 F C 0.963 176.977 175.800 0.356 0.000 1.119 4 F CA -0.077 58.035 58.000 0.187 0.000 1.445 4 F CB -0.109 38.916 39.000 0.042 0.000 1.119 4 F HN -0.177 nan 8.300 nan 0.000 0.573 5 V N 1.087 121.224 119.914 0.372 0.000 2.617 5 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 5 V C 0.703 176.915 176.094 0.196 0.000 1.040 5 V CA 0.773 63.221 62.300 0.247 0.000 1.149 5 V CB -0.243 31.655 31.823 0.124 0.000 0.914 5 V HN 0.513 nan 8.190 nan 0.000 0.487 6 G N 4.112 112.985 108.800 0.122 0.000 2.347 6 G HA2 0.137 4.097 3.960 -0.000 0.000 0.341 6 G HA3 0.137 4.097 3.960 -0.000 0.000 0.341 6 G C -0.699 174.120 174.900 -0.135 0.000 1.287 6 G CA -0.427 44.609 45.100 -0.106 0.000 0.984 6 G HN 0.682 nan 8.290 nan 0.000 0.526 7 T N 0.654 115.018 114.554 -0.317 0.000 2.794 7 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 7 T C -0.983 173.501 174.700 -0.360 0.000 0.987 7 T CA 0.122 62.119 62.100 -0.172 0.000 0.993 7 T CB 0.885 69.699 68.868 -0.091 0.000 0.939 7 T HN 0.492 nan 8.240 nan 0.000 0.449 8 W N 1.989 123.324 121.300 0.058 0.000 2.781 8 W HA 0.637 5.296 4.660 -0.000 0.000 0.345 8 W C 0.066 176.733 176.519 0.246 0.000 1.085 8 W CA -0.949 56.474 57.345 0.130 0.000 1.198 8 W CB 1.199 30.713 29.460 0.089 0.000 1.423 8 W HN 0.247 nan 8.180 nan 0.000 0.532 9 K N 2.940 123.635 120.400 0.491 0.000 2.345 9 K HA 0.417 4.737 4.320 -0.000 0.000 0.255 9 K C -1.211 175.450 176.600 0.103 0.000 0.934 9 K CA -0.912 55.555 56.287 0.300 0.000 0.801 9 K CB 1.856 34.434 32.500 0.131 0.000 1.137 9 K HN 0.644 nan 8.250 nan 0.000 0.424 10 L N 5.335 126.419 121.223 -0.233 0.000 2.499 10 L HA -0.004 4.335 4.340 -0.000 0.000 0.273 10 L C 0.667 177.348 176.870 -0.316 0.000 1.195 10 L CA 0.652 55.052 54.840 -0.733 0.000 0.882 10 L CB 0.928 42.600 42.059 -0.644 0.000 1.133 10 L HN 0.538 nan 8.230 nan 0.000 0.483 11 V N 0.770 120.513 119.914 -0.284 0.000 3.572 11 V HA 0.482 4.602 4.120 -0.000 0.000 0.260 11 V C 0.355 176.374 176.094 -0.125 0.000 1.324 11 V CA 0.688 62.906 62.300 -0.136 0.000 1.068 11 V CB -0.121 31.665 31.823 -0.062 0.000 0.837 11 V HN 0.921 nan 8.190 nan 0.000 0.450 12 S N -0.516 115.084 115.700 -0.166 0.000 2.537 12 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 12 S C -0.950 173.567 174.600 -0.138 0.000 1.148 12 S CA 0.241 58.372 58.200 -0.115 0.000 0.868 12 S CB 1.911 65.071 63.200 -0.067 0.000 1.115 12 S HN 0.862 nan 8.310 nan 0.000 0.461 13 S N 0.838 116.484 115.700 -0.091 0.000 2.541 13 S HA 0.665 5.135 4.470 -0.000 0.000 0.280 13 S C -1.637 172.962 174.600 -0.001 0.000 1.112 13 S CA -0.419 57.738 58.200 -0.072 0.000 0.925 13 S CB 1.572 64.722 63.200 -0.084 0.000 1.067 13 S HN 0.888 nan 8.310 nan 0.000 0.479 14 E N 3.085 123.303 120.200 0.029 0.000 2.260 14 E HA 0.378 4.728 4.350 -0.000 0.000 0.266 14 E C -0.579 176.080 176.600 0.099 0.000 0.887 14 E CA -0.522 55.909 56.400 0.052 0.000 0.777 14 E CB 0.491 30.209 29.700 0.029 0.000 1.205 14 E HN 0.750 nan 8.360 nan 0.000 0.414 15 N N 3.140 121.906 118.700 0.110 0.000 2.741 15 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 15 N C 0.258 175.891 175.510 0.205 0.000 1.112 15 N CA 1.011 54.137 53.050 0.127 0.000 0.750 15 N CB -1.444 37.105 38.487 0.104 0.000 1.119 15 N HN 0.545 nan 8.380 nan 0.000 0.561 16 F N 1.724 121.709 119.950 0.058 0.000 2.171 16 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 16 F C 2.215 178.090 175.800 0.126 0.000 1.090 16 F CA 1.718 59.776 58.000 0.098 0.000 1.293 16 F CB -0.076 38.957 39.000 0.054 0.000 1.013 16 F HN 0.086 nan 8.300 nan 0.000 0.486 17 D N -0.152 120.254 120.400 0.009 0.000 2.178 17 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 17 D C 1.520 177.766 176.300 -0.089 0.000 0.974 17 D CA 1.339 55.271 54.000 -0.114 0.000 0.841 17 D CB -0.128 40.650 40.800 -0.037 0.000 0.953 17 D HN 0.319 nan 8.370 nan 0.000 0.478 18 D N -0.467 119.932 120.400 -0.002 0.000 2.117 18 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 18 D C 1.867 178.170 176.300 0.006 0.000 0.982 18 D CA 0.590 54.597 54.000 0.013 0.000 0.828 18 D CB -0.486 40.346 40.800 0.053 0.000 0.967 18 D HN 0.359 nan 8.370 nan 0.000 0.464 19 Y N 1.547 121.799 120.300 -0.081 0.000 2.097 19 Y HA -0.199 4.350 4.550 -0.000 0.000 0.282 19 Y C 2.381 178.193 175.900 -0.147 0.000 1.152 19 Y CA 1.568 59.622 58.100 -0.077 0.000 1.136 19 Y CB -0.398 38.043 38.460 -0.032 0.000 0.975 19 Y HN -0.151 nan 8.280 nan 0.000 0.498 20 M N -0.055 119.293 119.600 -0.421 0.000 2.149 20 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 20 M C 2.193 178.306 176.300 -0.311 0.000 1.064 20 M CA 1.892 56.903 55.300 -0.482 0.000 1.102 20 M CB -0.414 31.901 32.600 -0.475 0.000 1.369 20 M HN 0.176 nan 8.290 nan 0.000 0.408 21 K N 0.290 120.571 120.400 -0.199 0.000 2.009 21 K HA -0.160 4.159 4.320 -0.000 0.000 0.210 21 K C 1.989 178.526 176.600 -0.106 0.000 1.049 21 K CA 1.352 57.575 56.287 -0.107 0.000 0.929 21 K CB 0.017 32.483 32.500 -0.056 0.000 0.714 21 K HN 0.203 nan 8.250 nan 0.000 0.440 22 E N 0.293 120.416 120.200 -0.129 0.000 2.110 22 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 22 E C 2.055 178.590 176.600 -0.108 0.000 0.988 22 E CA 0.903 57.244 56.400 -0.099 0.000 0.804 22 E CB -0.239 29.413 29.700 -0.079 0.000 0.745 22 E HN 0.095 nan 8.360 nan 0.000 0.458 23 V N 0.060 119.830 119.914 -0.241 0.000 2.594 23 V HA -0.123 3.996 4.120 -0.000 0.000 0.253 23 V C 1.668 177.780 176.094 0.030 0.000 1.069 23 V CA 1.568 63.790 62.300 -0.131 0.000 1.082 23 V CB -0.558 31.017 31.823 -0.414 0.000 0.680 23 V HN 0.529 nan 8.190 nan 0.000 0.469 24 G N -0.787 107.986 108.800 -0.045 0.000 2.148 24 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.203 24 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.203 24 G C 0.087 174.974 174.900 -0.022 0.000 0.993 24 G CA -0.059 45.044 45.100 0.005 0.000 0.661 24 G HN 0.374 nan 8.290 nan 0.000 0.518 25 V N 1.148 121.012 119.914 -0.083 0.000 2.673 25 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 25 V C 1.651 177.721 176.094 -0.040 0.000 1.046 25 V CA 0.495 62.746 62.300 -0.081 0.000 1.126 25 V CB 1.054 32.794 31.823 -0.139 0.000 0.934 25 V HN 0.769 nan 8.190 nan 0.000 0.487 26 G N 2.112 110.905 108.800 -0.011 0.000 2.527 26 G HA2 0.216 4.176 3.960 -0.000 0.000 0.248 26 G HA3 0.216 4.176 3.960 -0.000 0.000 0.248 26 G C 0.357 175.278 174.900 0.036 0.000 1.231 26 G CA -0.241 44.879 45.100 0.033 0.000 0.838 26 G HN 0.680 nan 8.290 nan 0.000 0.570 27 F N 2.479 122.403 119.950 -0.043 0.000 2.063 27 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 27 F C 2.670 178.435 175.800 -0.057 0.000 1.109 27 F CA 2.605 60.576 58.000 -0.048 0.000 1.212 27 F CB -0.359 38.620 39.000 -0.034 0.000 0.973 27 F HN 0.446 nan 8.300 nan 0.000 0.480 28 A N -0.450 122.352 122.820 -0.030 0.000 1.859 28 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 28 A C 2.222 179.653 177.584 -0.255 0.000 1.198 28 A CA 2.765 54.719 52.037 -0.139 0.000 0.629 28 A CB -1.574 17.431 19.000 0.009 0.000 0.830 28 A HN 0.482 nan 8.150 nan 0.000 0.446 29 T N -0.257 114.194 114.554 -0.172 0.000 2.684 29 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 29 T C 2.034 176.556 174.700 -0.298 0.000 1.036 29 T CA 1.569 63.532 62.100 -0.227 0.000 1.148 29 T CB -0.310 68.527 68.868 -0.053 0.000 0.863 29 T HN 0.483 nan 8.240 nan 0.000 0.436 30 R N 0.844 121.188 120.500 -0.261 0.000 2.103 30 R HA -0.090 4.249 4.340 -0.000 0.000 0.242 30 R C 2.536 178.650 176.300 -0.310 0.000 1.142 30 R CA 1.075 57.013 56.100 -0.270 0.000 0.960 30 R CB -0.177 29.969 30.300 -0.257 0.000 0.858 30 R HN 0.274 nan 8.270 nan 0.000 0.439 31 K N 0.477 120.608 120.400 -0.449 0.000 2.002 31 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 31 K C 2.145 178.561 176.600 -0.306 0.000 1.048 31 K CA 0.945 56.986 56.287 -0.410 0.000 0.930 31 K CB -0.998 31.177 32.500 -0.543 0.000 0.714 31 K HN 0.096 nan 8.250 nan 0.000 0.438 32 V N 1.396 121.077 119.914 -0.388 0.000 2.358 32 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 32 V C 2.185 178.016 176.094 -0.438 0.000 1.047 32 V CA 2.107 64.139 62.300 -0.446 0.000 1.035 32 V CB -0.510 30.900 31.823 -0.688 0.000 0.658 32 V HN 0.308 nan 8.190 nan 0.000 0.452 33 A N -0.088 122.454 122.820 -0.463 0.000 1.933 33 A HA -0.009 4.310 4.320 -0.000 0.000 0.218 33 A C 2.290 179.902 177.584 0.047 0.000 1.175 33 A CA 1.815 53.754 52.037 -0.162 0.000 0.628 33 A CB -1.217 17.759 19.000 -0.040 0.000 0.814 33 A HN 0.684 nan 8.150 nan 0.000 0.444 34 G N -1.432 107.372 108.800 0.007 0.000 2.464 34 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 34 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 34 G C 1.517 176.431 174.900 0.024 0.000 1.138 34 G CA 0.790 45.950 45.100 0.101 0.000 0.793 34 G HN 0.425 nan 8.290 nan 0.000 0.539 35 M N 0.849 120.424 119.600 -0.042 0.000 2.202 35 M HA 0.108 4.588 4.480 -0.000 0.000 0.262 35 M C 1.820 178.113 176.300 -0.012 0.000 1.063 35 M CA 0.512 55.790 55.300 -0.038 0.000 1.097 35 M CB -0.124 32.438 32.600 -0.064 0.000 1.382 35 M HN 0.239 nan 8.290 nan 0.000 0.413 36 A N 0.737 123.559 122.820 0.004 0.000 2.406 36 A HA 0.093 4.413 4.320 -0.000 0.000 0.243 36 A C 0.443 178.025 177.584 -0.002 0.000 1.082 36 A CA -0.026 52.025 52.037 0.023 0.000 0.786 36 A CB 0.177 19.218 19.000 0.068 0.000 1.029 36 A HN 0.391 nan 8.150 nan 0.000 0.495 37 K N 1.871 122.273 120.400 0.004 0.000 3.022 37 K HA 0.343 4.663 4.320 -0.000 0.000 0.178 37 K C -2.771 173.844 176.600 0.025 0.000 1.089 37 K CA -1.397 54.875 56.287 -0.025 0.000 0.916 37 K CB 0.283 32.769 32.500 -0.024 0.000 1.159 37 K HN 0.434 nan 8.250 nan 0.000 0.592 38 P HA 0.023 nan 4.420 nan 0.000 0.269 38 P C -1.046 176.389 177.300 0.225 0.000 1.217 38 P CA -0.049 63.133 63.100 0.136 0.000 0.783 38 P CB 0.537 32.330 31.700 0.154 0.000 0.898 39 N N 0.499 119.320 118.700 0.201 0.000 2.405 39 N HA 0.515 5.255 4.740 -0.000 0.000 0.299 39 N C -0.703 174.924 175.510 0.196 0.000 1.075 39 N CA -0.704 52.485 53.050 0.232 0.000 0.884 39 N CB 1.160 39.732 38.487 0.142 0.000 1.194 39 N HN 0.381 nan 8.380 nan 0.000 0.491 40 M N 3.381 123.096 119.600 0.191 0.000 2.181 40 M HA 0.476 4.955 4.480 -0.000 0.000 0.323 40 M C -1.717 174.690 176.300 0.178 0.000 1.004 40 M CA -0.562 54.778 55.300 0.067 0.000 0.941 40 M CB 0.902 33.360 32.600 -0.236 0.000 1.579 40 M HN 0.474 nan 8.290 nan 0.000 0.427 41 I N 6.668 127.312 120.570 0.124 0.000 2.354 41 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 41 I C -0.817 175.371 176.117 0.119 0.000 1.007 41 I CA -0.477 60.900 61.300 0.128 0.000 1.167 41 I CB 1.238 39.279 38.000 0.068 0.000 1.320 41 I HN 0.652 nan 8.210 nan 0.000 0.458 42 I N 5.769 126.447 120.570 0.180 0.000 2.404 42 I HA 0.472 4.641 4.170 -0.000 0.000 0.293 42 I C -0.011 176.168 176.117 0.103 0.000 0.992 42 I CA -0.201 61.183 61.300 0.139 0.000 1.149 42 I CB 1.962 40.085 38.000 0.206 0.000 1.315 42 I HN 0.625 nan 8.210 nan 0.000 0.446 43 S N 4.760 120.478 115.700 0.031 0.000 2.588 43 S HA 0.805 5.275 4.470 -0.000 0.000 0.275 43 S C -1.079 173.492 174.600 -0.048 0.000 1.130 43 S CA -0.766 57.436 58.200 0.004 0.000 0.855 43 S CB 2.254 65.446 63.200 -0.013 0.000 1.116 43 S HN 0.256 nan 8.310 nan 0.000 0.472 44 V N 2.226 122.115 119.914 -0.041 0.000 2.588 44 V HA 0.635 4.755 4.120 -0.000 0.000 0.304 44 V C -0.926 175.129 176.094 -0.065 0.000 1.042 44 V CA -0.636 61.620 62.300 -0.073 0.000 0.877 44 V CB 1.743 33.543 31.823 -0.038 0.000 0.996 44 V HN 0.970 nan 8.190 nan 0.000 0.425 45 N N 3.188 121.835 118.700 -0.089 0.000 2.576 45 N HA 0.532 5.272 4.740 -0.000 0.000 0.269 45 N C 0.393 175.860 175.510 -0.071 0.000 1.058 45 N CA 0.963 53.972 53.050 -0.069 0.000 0.860 45 N CB 1.786 40.230 38.487 -0.072 0.000 1.249 45 N HN 1.042 nan 8.380 nan 0.000 0.525 46 G N 4.278 113.047 108.800 -0.051 0.000 2.561 46 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.289 46 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.289 46 G C 0.173 175.039 174.900 -0.056 0.000 1.169 46 G CA 0.812 45.885 45.100 -0.046 0.000 0.980 46 G HN 0.693 nan 8.290 nan 0.000 0.550 47 D N -0.049 120.314 120.400 -0.062 0.000 2.342 47 D HA 0.481 5.121 4.640 -0.000 0.000 0.221 47 D C 0.530 176.757 176.300 -0.121 0.000 1.101 47 D CA -0.225 53.734 54.000 -0.068 0.000 0.837 47 D CB 0.510 41.286 40.800 -0.041 0.000 0.938 47 D HN 0.372 nan 8.370 nan 0.000 0.508 48 L N 1.290 122.420 121.223 -0.155 0.000 2.272 48 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 48 L C -0.758 175.906 176.870 -0.343 0.000 1.032 48 L CA -0.940 53.751 54.840 -0.249 0.000 0.810 48 L CB 1.723 43.667 42.059 -0.191 0.000 1.205 48 L HN -0.100 nan 8.230 nan 0.000 0.422 49 V N 3.292 122.831 119.914 -0.624 0.000 2.532 49 V HA 0.621 4.740 4.120 -0.000 0.000 0.295 49 V C 0.094 175.684 176.094 -0.839 0.000 1.041 49 V CA -0.537 61.342 62.300 -0.703 0.000 0.926 49 V CB 1.853 33.169 31.823 -0.844 0.000 0.992 49 V HN 0.784 nan 8.190 nan 0.000 0.457 50 T N 5.666 119.975 114.554 -0.409 0.000 2.824 50 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 50 T C -0.512 174.153 174.700 -0.059 0.000 0.993 50 T CA -0.171 61.795 62.100 -0.222 0.000 0.967 50 T CB 1.099 69.888 68.868 -0.131 0.000 0.960 50 T HN 0.407 nan 8.240 nan 0.000 0.441 51 I N 2.959 123.570 120.570 0.068 0.000 2.410 51 I HA 0.488 4.658 4.170 -0.000 0.000 0.286 51 I C 0.041 176.204 176.117 0.076 0.000 1.009 51 I CA -0.746 60.611 61.300 0.095 0.000 1.111 51 I CB 1.667 39.760 38.000 0.155 0.000 1.262 51 I HN 0.291 nan 8.210 nan 0.000 0.443 52 R N 4.034 124.565 120.500 0.052 0.000 2.637 52 R HA 0.673 5.013 4.340 -0.000 0.000 0.291 52 R C -1.019 175.309 176.300 0.047 0.000 0.963 52 R CA -0.359 55.770 56.100 0.047 0.000 0.901 52 R CB 2.060 32.382 30.300 0.036 0.000 1.160 52 R HN 0.599 nan 8.270 nan 0.000 0.457 53 S N 2.349 118.079 115.700 0.050 0.000 2.561 53 S HA 0.366 4.835 4.470 -0.000 0.000 0.303 53 S C -1.422 173.217 174.600 0.066 0.000 1.110 53 S CA -0.705 57.533 58.200 0.062 0.000 1.034 53 S CB 1.227 64.466 63.200 0.065 0.000 1.010 53 S HN 0.656 nan 8.310 nan 0.000 0.482 54 E N 2.070 122.317 120.200 0.079 0.000 2.222 54 E HA 0.672 5.022 4.350 -0.000 0.000 0.267 54 E C -0.935 175.716 176.600 0.086 0.000 0.884 54 E CA -0.816 55.626 56.400 0.069 0.000 0.764 54 E CB 2.045 31.778 29.700 0.056 0.000 1.169 54 E HN 0.675 nan 8.360 nan 0.000 0.413 55 S N -0.392 115.358 115.700 0.083 0.000 2.636 55 S HA 0.213 4.683 4.470 -0.000 0.000 0.268 55 S C 0.725 175.383 174.600 0.096 0.000 1.159 55 S CA -0.234 58.027 58.200 0.102 0.000 0.815 55 S CB 1.016 64.303 63.200 0.145 0.000 1.130 55 S HN 0.539 nan 8.310 nan 0.000 0.471 56 T N -0.989 113.631 114.554 0.109 0.000 2.962 56 T HA 0.006 4.356 4.350 -0.000 0.000 0.270 56 T C 1.378 176.169 174.700 0.152 0.000 1.088 56 T CA 1.202 63.364 62.100 0.102 0.000 1.127 56 T CB -0.651 68.271 68.868 0.090 0.000 0.883 56 T HN 0.561 nan 8.240 nan 0.000 0.493 57 F N 2.216 122.179 119.950 0.022 0.000 2.059 57 F HA 0.408 4.934 4.527 -0.000 0.000 0.289 57 F C 0.652 176.464 175.800 0.021 0.000 1.128 57 F CA 0.332 58.343 58.000 0.020 0.000 1.181 57 F CB 0.052 39.066 39.000 0.023 0.000 1.012 57 F HN 0.008 nan 8.300 nan 0.000 0.473 58 K N 0.034 120.301 120.400 -0.222 0.000 2.527 58 K HA 0.270 4.590 4.320 -0.000 0.000 0.260 58 K C -1.537 175.012 176.600 -0.085 0.000 0.937 58 K CA -0.772 55.320 56.287 -0.326 0.000 0.826 58 K CB 2.227 34.355 32.500 -0.621 0.000 1.359 58 K HN 0.117 nan 8.250 nan 0.000 0.434 59 N N 0.410 119.068 118.700 -0.070 0.000 2.456 59 N HA 0.423 5.163 4.740 -0.000 0.000 0.296 59 N C -1.029 174.473 175.510 -0.013 0.000 1.102 59 N CA -0.551 52.491 53.050 -0.013 0.000 0.924 59 N CB 1.689 40.171 38.487 -0.008 0.000 1.186 59 N HN 0.543 nan 8.380 nan 0.000 0.492 60 T N -1.972 112.592 114.554 0.017 0.000 2.906 60 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 60 T C -0.963 173.759 174.700 0.037 0.000 1.061 60 T CA -0.876 61.238 62.100 0.024 0.000 1.000 60 T CB 2.341 71.232 68.868 0.039 0.000 1.103 60 T HN 0.553 nan 8.240 nan 0.000 0.486 61 E N 1.448 121.675 120.200 0.046 0.000 2.343 61 E HA 0.537 4.886 4.350 -0.000 0.000 0.286 61 E C -1.457 175.192 176.600 0.081 0.000 0.915 61 E CA -0.966 55.466 56.400 0.054 0.000 0.784 61 E CB 1.557 31.275 29.700 0.029 0.000 1.251 61 E HN 0.877 nan 8.360 nan 0.000 0.407 62 I N 0.201 120.840 120.570 0.115 0.000 2.582 62 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 62 I C -0.896 175.283 176.117 0.104 0.000 1.066 62 I CA -0.734 60.663 61.300 0.161 0.000 1.053 62 I CB 2.352 40.540 38.000 0.313 0.000 1.241 62 I HN 0.210 nan 8.210 nan 0.000 0.421 63 S N 5.396 121.071 115.700 -0.042 0.000 2.502 63 S HA 0.885 5.355 4.470 -0.000 0.000 0.304 63 S C -0.846 173.549 174.600 -0.342 0.000 1.097 63 S CA -0.531 57.535 58.200 -0.222 0.000 1.045 63 S CB 1.404 64.499 63.200 -0.176 0.000 1.019 63 S HN 0.639 nan 8.310 nan 0.000 0.481 64 F N -0.204 119.471 119.950 -0.459 0.000 2.741 64 F HA 0.663 5.189 4.527 -0.000 0.000 0.313 64 F C -0.981 174.666 175.800 -0.255 0.000 1.153 64 F CA -1.327 56.342 58.000 -0.552 0.000 0.931 64 F CB 1.179 39.604 39.000 -0.958 0.000 1.335 64 F HN 0.383 nan 8.300 nan 0.000 0.460 65 K N 2.052 122.458 120.400 0.011 0.000 2.185 65 K HA 0.578 4.898 4.320 -0.000 0.000 0.269 65 K C -1.091 175.627 176.600 0.197 0.000 0.987 65 K CA -0.643 55.659 56.287 0.024 0.000 0.865 65 K CB 1.189 33.704 32.500 0.025 0.000 1.090 65 K HN 0.856 nan 8.250 nan 0.000 0.450 66 L N 4.107 125.432 121.223 0.169 0.000 2.562 66 L HA 0.076 4.416 4.340 -0.000 0.000 0.271 66 L C 1.243 178.195 176.870 0.137 0.000 1.167 66 L CA 1.106 56.072 54.840 0.210 0.000 0.917 66 L CB 0.382 42.523 42.059 0.138 0.000 1.187 66 L HN 1.197 nan 8.230 nan 0.000 0.482 67 G N 2.517 111.400 108.800 0.138 0.000 2.218 67 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 67 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 67 G C -0.082 174.880 174.900 0.103 0.000 0.994 67 G CA -0.254 44.903 45.100 0.096 0.000 0.637 67 G HN 0.388 nan 8.290 nan 0.000 0.505 68 V N 1.833 121.835 119.914 0.147 0.000 2.370 68 V HA 0.505 4.625 4.120 -0.000 0.000 0.283 68 V C 0.604 176.839 176.094 0.235 0.000 1.023 68 V CA -0.664 61.727 62.300 0.152 0.000 0.857 68 V CB 1.655 33.558 31.823 0.133 0.000 0.985 68 V HN 0.442 nan 8.190 nan 0.000 0.443 69 E N 4.541 124.836 120.200 0.159 0.000 2.413 69 E HA 0.321 4.671 4.350 -0.000 0.000 0.263 69 E C -1.015 175.716 176.600 0.219 0.000 1.015 69 E CA -0.115 56.357 56.400 0.120 0.000 0.916 69 E CB 0.573 30.291 29.700 0.030 0.000 0.947 69 E HN 0.567 nan 8.360 nan 0.000 0.440 70 F N 0.986 120.944 119.950 0.013 0.000 2.685 70 F HA 0.454 4.981 4.527 -0.000 0.000 0.315 70 F C -1.072 174.736 175.800 0.015 0.000 1.126 70 F CA -1.396 56.619 58.000 0.026 0.000 0.950 70 F CB 0.878 39.910 39.000 0.054 0.000 1.360 70 F HN 0.142 nan 8.300 nan 0.000 0.469 71 D N 1.522 122.002 120.400 0.133 0.000 2.256 71 D HA 0.257 4.897 4.640 -0.000 0.000 0.250 71 D C -0.990 175.365 176.300 0.090 0.000 1.093 71 D CA 0.147 54.162 54.000 0.025 0.000 0.882 71 D CB 1.919 42.762 40.800 0.072 0.000 1.185 71 D HN 0.764 nan 8.370 nan 0.000 0.437 72 E N 1.448 121.620 120.200 -0.048 0.000 2.292 72 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 72 E C -1.437 175.148 176.600 -0.025 0.000 0.881 72 E CA -0.644 55.765 56.400 0.015 0.000 0.754 72 E CB 1.970 31.629 29.700 -0.068 0.000 1.201 72 E HN 0.289 nan 8.360 nan 0.000 0.425 73 E N 3.424 123.626 120.200 0.004 0.000 2.073 73 E HA 0.233 4.583 4.350 -0.000 0.000 0.269 73 E C -0.853 175.728 176.600 -0.033 0.000 0.917 73 E CA -0.443 55.941 56.400 -0.027 0.000 0.757 73 E CB 1.103 30.797 29.700 -0.011 0.000 1.111 73 E HN 0.500 nan 8.360 nan 0.000 0.410 74 T N 2.317 116.826 114.554 -0.076 0.000 2.802 74 T HA -0.060 4.290 4.350 -0.000 0.000 0.305 74 T C 1.334 176.019 174.700 -0.025 0.000 1.053 74 T CA -0.490 61.572 62.100 -0.063 0.000 1.058 74 T CB 1.495 70.281 68.868 -0.136 0.000 0.988 74 T HN 0.393 nan 8.240 nan 0.000 0.539 75 V N 1.374 121.303 119.914 0.024 0.000 2.568 75 V HA -0.137 3.983 4.120 -0.000 0.000 0.253 75 V C 1.930 178.087 176.094 0.106 0.000 1.072 75 V CA 2.301 64.640 62.300 0.066 0.000 1.084 75 V CB -0.605 31.305 31.823 0.144 0.000 0.676 75 V HN 0.985 nan 8.190 nan 0.000 0.469 76 D N -1.369 119.069 120.400 0.063 0.000 2.339 76 D HA 0.173 4.813 4.640 -0.000 0.000 0.217 76 D C 1.445 177.749 176.300 0.006 0.000 1.050 76 D CA 0.960 54.996 54.000 0.060 0.000 0.856 76 D CB 0.503 41.298 40.800 -0.009 0.000 0.922 76 D HN 0.612 nan 8.370 nan 0.000 0.518 77 G N 0.899 109.683 108.800 -0.027 0.000 2.179 77 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 77 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 77 G C 0.250 175.102 174.900 -0.081 0.000 0.990 77 G CA -0.354 44.722 45.100 -0.040 0.000 0.646 77 G HN 0.374 nan 8.290 nan 0.000 0.517 78 R N 0.403 120.807 120.500 -0.160 0.000 2.582 78 R HA 0.537 4.877 4.340 -0.000 0.000 0.271 78 R C 0.046 176.243 176.300 -0.172 0.000 1.078 78 R CA -0.039 55.920 56.100 -0.236 0.000 1.127 78 R CB 0.616 30.582 30.300 -0.558 0.000 1.038 78 R HN 0.112 nan 8.270 nan 0.000 0.500 79 K N 2.385 122.720 120.400 -0.108 0.000 2.389 79 K HA 0.246 4.566 4.320 -0.000 0.000 0.261 79 K C -0.511 176.069 176.600 -0.032 0.000 1.014 79 K CA -0.467 55.788 56.287 -0.054 0.000 0.920 79 K CB 1.405 33.900 32.500 -0.008 0.000 1.149 79 K HN 0.386 nan 8.250 nan 0.000 0.444 80 V N -0.658 119.212 119.914 -0.073 0.000 3.166 80 V HA 0.584 4.704 4.120 -0.000 0.000 0.317 80 V C -0.838 175.206 176.094 -0.084 0.000 1.136 80 V CA -1.092 61.193 62.300 -0.025 0.000 1.035 80 V CB 1.977 33.748 31.823 -0.086 0.000 1.110 80 V HN 0.399 nan 8.190 nan 0.000 0.450 81 K N 1.934 122.296 120.400 -0.064 0.000 2.293 81 K HA 0.648 4.968 4.320 -0.000 0.000 0.267 81 K C -0.729 175.720 176.600 -0.251 0.000 1.010 81 K CA -0.030 56.164 56.287 -0.155 0.000 0.875 81 K CB 1.531 33.992 32.500 -0.066 0.000 1.106 81 K HN 0.871 nan 8.250 nan 0.000 0.450 82 S N 2.833 118.198 115.700 -0.558 0.000 2.532 82 S HA 0.665 5.135 4.470 -0.000 0.000 0.301 82 S C -0.083 174.210 174.600 -0.512 0.000 1.083 82 S CA -0.741 57.093 58.200 -0.610 0.000 1.025 82 S CB 1.293 63.959 63.200 -0.890 0.000 1.056 82 S HN 0.393 nan 8.310 nan 0.000 0.494 83 I N 2.668 123.100 120.570 -0.229 0.000 2.534 83 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 83 I C -1.184 174.893 176.117 -0.067 0.000 1.077 83 I CA -0.437 60.826 61.300 -0.062 0.000 1.051 83 I CB 1.612 39.595 38.000 -0.027 0.000 1.234 83 I HN 0.424 nan 8.210 nan 0.000 0.425 84 I N 5.279 125.827 120.570 -0.037 0.000 2.436 84 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 84 I C -0.011 176.116 176.117 0.018 0.000 1.010 84 I CA -0.339 60.900 61.300 -0.100 0.000 1.098 84 I CB 2.269 40.040 38.000 -0.382 0.000 1.266 84 I HN 0.608 nan 8.210 nan 0.000 0.434 85 T N 3.106 117.664 114.554 0.007 0.000 2.926 85 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 85 T C -0.870 173.844 174.700 0.023 0.000 1.054 85 T CA -0.839 61.282 62.100 0.034 0.000 1.015 85 T CB 2.196 71.080 68.868 0.026 0.000 1.167 85 T HN 0.261 nan 8.240 nan 0.000 0.526 86 L N 1.976 123.222 121.223 0.038 0.000 2.277 86 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 86 L C -1.402 175.494 176.870 0.044 0.000 1.028 86 L CA -0.224 54.642 54.840 0.043 0.000 0.835 86 L CB 0.443 42.539 42.059 0.061 0.000 1.215 86 L HN 0.669 nan 8.230 nan 0.000 0.425 87 D N 4.496 124.921 120.400 0.041 0.000 2.620 87 D HA 0.442 5.082 4.640 -0.000 0.000 0.252 87 D C 0.740 177.067 176.300 0.046 0.000 1.207 87 D CA 0.140 54.163 54.000 0.038 0.000 0.884 87 D CB 1.958 42.773 40.800 0.025 0.000 1.262 87 D HN 0.745 nan 8.370 nan 0.000 0.552 88 G N 1.694 110.521 108.800 0.044 0.000 2.258 88 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.274 88 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.274 88 G C 1.077 176.012 174.900 0.058 0.000 1.021 88 G CA 0.761 45.887 45.100 0.043 0.000 0.798 88 G HN 1.297 nan 8.290 nan 0.000 0.507 89 G N -2.575 106.275 108.800 0.083 0.000 2.175 89 G HA2 0.235 4.194 3.960 -0.000 0.000 0.244 89 G HA3 0.235 4.194 3.960 -0.000 0.000 0.244 89 G C 0.585 175.617 174.900 0.220 0.000 0.982 89 G CA 1.170 46.342 45.100 0.120 0.000 0.641 89 G HN 2.322 nan 8.290 nan 0.000 0.527 90 A N -0.116 122.807 122.820 0.171 0.000 2.340 90 A HA 0.846 5.165 4.320 -0.000 0.000 0.331 90 A C -0.031 177.578 177.584 0.043 0.000 1.140 90 A CA -0.634 51.514 52.037 0.185 0.000 0.801 90 A CB 1.085 20.145 19.000 0.100 0.000 1.234 90 A HN 0.724 nan 8.150 nan 0.000 0.469 91 L N 2.294 123.437 121.223 -0.133 0.000 2.261 91 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 91 L C -0.808 175.981 176.870 -0.134 0.000 1.059 91 L CA -0.523 54.183 54.840 -0.222 0.000 0.816 91 L CB 1.103 42.868 42.059 -0.490 0.000 1.191 91 L HN 0.422 nan 8.230 nan 0.000 0.431 92 V N 3.983 123.851 119.914 -0.076 0.000 2.350 92 V HA 0.283 4.403 4.120 -0.000 0.000 0.276 92 V C 0.001 176.051 176.094 -0.073 0.000 1.028 92 V CA -0.534 61.731 62.300 -0.059 0.000 0.860 92 V CB 1.358 33.166 31.823 -0.025 0.000 0.990 92 V HN 0.758 nan 8.190 nan 0.000 0.453 93 Q N 4.102 123.851 119.800 -0.084 0.000 2.316 93 Q HA 0.710 5.049 4.340 -0.000 0.000 0.264 93 Q C -1.728 174.239 176.000 -0.055 0.000 0.987 93 Q CA -0.514 55.229 55.803 -0.100 0.000 0.852 93 Q CB 2.214 30.870 28.738 -0.137 0.000 1.287 93 Q HN 0.568 nan 8.270 nan 0.000 0.448 94 V N 4.215 124.095 119.914 -0.057 0.000 2.487 94 V HA 0.349 4.469 4.120 -0.000 0.000 0.298 94 V C -0.749 175.330 176.094 -0.026 0.000 1.028 94 V CA -0.699 61.593 62.300 -0.015 0.000 0.860 94 V CB 1.709 33.526 31.823 -0.010 0.000 0.991 94 V HN 0.838 nan 8.190 nan 0.000 0.427 95 Q N 3.848 123.679 119.800 0.052 0.000 2.312 95 Q HA 0.621 4.961 4.340 -0.000 0.000 0.263 95 Q C -1.022 175.135 176.000 0.262 0.000 0.995 95 Q CA -0.695 55.156 55.803 0.080 0.000 0.853 95 Q CB 2.801 31.570 28.738 0.052 0.000 1.300 95 Q HN 0.574 nan 8.270 nan 0.000 0.448 96 K N 2.358 122.897 120.400 0.231 0.000 2.378 96 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 96 K C -1.482 175.327 176.600 0.350 0.000 0.931 96 K CA -0.688 55.734 56.287 0.224 0.000 0.794 96 K CB 1.877 34.405 32.500 0.046 0.000 1.181 96 K HN 0.670 nan 8.250 nan 0.000 0.425 97 W N 0.928 122.197 121.300 -0.050 0.000 3.419 97 W HA 0.254 4.914 4.660 -0.000 0.000 0.298 97 W C -1.334 175.164 176.519 -0.036 0.000 1.260 97 W CA -0.787 56.531 57.345 -0.044 0.000 1.199 97 W CB 0.398 29.831 29.460 -0.045 0.000 1.349 97 W HN 0.544 nan 8.180 nan 0.000 0.557 98 D N 2.328 122.662 120.400 -0.109 0.000 2.706 98 D HA -0.141 4.499 4.640 -0.000 0.000 0.230 98 D C 1.489 177.598 176.300 -0.319 0.000 1.184 98 D CA 2.753 56.638 54.000 -0.191 0.000 0.628 98 D CB -1.289 39.429 40.800 -0.136 0.000 1.019 98 D HN 1.734 nan 8.370 nan 0.000 0.415 99 G N -0.691 107.950 108.800 -0.265 0.000 2.166 99 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.260 99 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.260 99 G C 0.355 175.040 174.900 -0.359 0.000 0.986 99 G CA 1.116 46.068 45.100 -0.248 0.000 0.683 99 G HN 0.545 nan 8.290 nan 0.000 0.527 100 K N -0.172 119.844 120.400 -0.640 0.000 2.238 100 K HA 0.761 5.081 4.320 -0.000 0.000 0.239 100 K C -0.000 176.188 176.600 -0.686 0.000 0.987 100 K CA -0.091 55.721 56.287 -0.792 0.000 0.857 100 K CB 1.955 33.635 32.500 -1.368 0.000 1.154 100 K HN 0.556 nan 8.250 nan 0.000 0.439 101 S N -0.527 114.927 115.700 -0.409 0.000 2.533 101 S HA 0.489 4.958 4.470 -0.000 0.000 0.271 101 S C -1.072 173.588 174.600 0.100 0.000 1.143 101 S CA -0.746 57.411 58.200 -0.072 0.000 0.891 101 S CB 2.043 65.216 63.200 -0.045 0.000 1.105 101 S HN 0.551 nan 8.310 nan 0.000 0.468 102 T N 1.118 115.832 114.554 0.266 0.000 2.916 102 T HA 0.708 5.057 4.350 -0.000 0.000 0.305 102 T C -1.224 173.589 174.700 0.189 0.000 1.119 102 T CA -0.230 62.035 62.100 0.275 0.000 1.008 102 T CB 1.917 71.040 68.868 0.424 0.000 1.129 102 T HN 0.780 nan 8.240 nan 0.000 0.480 103 T N 4.040 118.683 114.554 0.148 0.000 2.823 103 T HA 0.678 5.028 4.350 -0.000 0.000 0.279 103 T C -0.553 174.169 174.700 0.037 0.000 0.998 103 T CA -0.453 61.690 62.100 0.071 0.000 0.994 103 T CB 0.565 69.459 68.868 0.043 0.000 0.960 103 T HN 0.502 nan 8.240 nan 0.000 0.448 104 I N 3.331 123.898 120.570 -0.005 0.000 2.439 104 I HA 0.367 4.536 4.170 -0.000 0.000 0.283 104 I C -0.165 175.913 176.117 -0.066 0.000 1.023 104 I CA -0.776 60.494 61.300 -0.050 0.000 1.100 104 I CB 1.500 39.472 38.000 -0.047 0.000 1.238 104 I HN 0.294 nan 8.210 nan 0.000 0.445 105 K N 6.727 127.088 120.400 -0.065 0.000 2.206 105 K HA 0.642 4.962 4.320 -0.000 0.000 0.264 105 K C -0.693 175.863 176.600 -0.072 0.000 0.967 105 K CA -0.869 55.381 56.287 -0.061 0.000 0.844 105 K CB 2.239 34.721 32.500 -0.030 0.000 1.099 105 K HN 0.473 nan 8.250 nan 0.000 0.441 106 R N 2.885 123.326 120.500 -0.099 0.000 2.393 106 R HA 0.250 4.590 4.340 -0.000 0.000 0.315 106 R C -0.578 175.778 176.300 0.092 0.000 0.952 106 R CA -0.687 55.358 56.100 -0.092 0.000 0.842 106 R CB 1.455 31.602 30.300 -0.255 0.000 1.163 106 R HN 0.650 nan 8.270 nan 0.000 0.450 107 K N 1.514 122.011 120.400 0.162 0.000 2.480 107 K HA 0.537 4.857 4.320 -0.000 0.000 0.258 107 K C -0.622 175.999 176.600 0.034 0.000 0.990 107 K CA -1.274 55.151 56.287 0.230 0.000 0.857 107 K CB 1.778 34.337 32.500 0.099 0.000 1.384 107 K HN 0.072 nan 8.250 nan 0.000 0.446 108 R N 1.243 121.663 120.500 -0.133 0.000 2.349 108 R HA 0.262 4.602 4.340 -0.000 0.000 0.299 108 R C -1.006 175.231 176.300 -0.105 0.000 1.027 108 R CA -0.401 55.553 56.100 -0.244 0.000 0.958 108 R CB 0.544 30.617 30.300 -0.378 0.000 1.047 108 R HN 0.783 nan 8.270 nan 0.000 0.468 109 D N 1.622 121.978 120.400 -0.072 0.000 2.358 109 D HA 0.323 4.963 4.640 -0.000 0.000 0.253 109 D C 0.649 176.945 176.300 -0.007 0.000 1.288 109 D CA 0.475 54.458 54.000 -0.029 0.000 0.950 109 D CB 0.811 41.602 40.800 -0.016 0.000 1.197 109 D HN 0.679 nan 8.370 nan 0.000 0.550 110 G N 4.580 113.377 108.800 -0.005 0.000 2.531 110 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.274 110 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.274 110 G C 0.525 175.446 174.900 0.035 0.000 1.159 110 G CA 0.538 45.645 45.100 0.013 0.000 0.969 110 G HN 0.567 nan 8.290 nan 0.000 0.554 111 D N 1.057 121.495 120.400 0.064 0.000 2.325 111 D HA 0.262 4.902 4.640 -0.000 0.000 0.225 111 D C 0.778 177.212 176.300 0.225 0.000 1.096 111 D CA 0.487 54.558 54.000 0.117 0.000 0.844 111 D CB 0.225 41.077 40.800 0.086 0.000 0.925 111 D HN 0.460 nan 8.370 nan 0.000 0.513 112 K N 0.251 120.743 120.400 0.154 0.000 2.211 112 K HA 0.508 4.827 4.320 -0.000 0.000 0.237 112 K C -0.636 175.925 176.600 -0.065 0.000 1.002 112 K CA -0.980 55.408 56.287 0.170 0.000 0.885 112 K CB 2.275 34.835 32.500 0.100 0.000 1.136 112 K HN 0.077 nan 8.250 nan 0.000 0.448 113 L N 1.292 122.367 121.223 -0.247 0.000 2.325 113 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 113 L C -1.283 175.492 176.870 -0.158 0.000 1.004 113 L CA -0.848 53.676 54.840 -0.527 0.000 0.823 113 L CB 1.450 42.714 42.059 -1.325 0.000 1.236 113 L HN 0.173 nan 8.230 nan 0.000 0.415 114 V N 5.650 125.510 119.914 -0.091 0.000 2.398 114 V HA 0.396 4.515 4.120 -0.000 0.000 0.286 114 V C -0.198 175.884 176.094 -0.021 0.000 1.026 114 V CA -0.564 61.729 62.300 -0.011 0.000 0.868 114 V CB 1.915 33.733 31.823 -0.009 0.000 0.982 114 V HN 0.484 nan 8.190 nan 0.000 0.443 115 V N 4.084 124.001 119.914 0.005 0.000 2.357 115 V HA 0.448 4.567 4.120 -0.000 0.000 0.284 115 V C -0.206 175.859 176.094 -0.049 0.000 1.018 115 V CA -0.580 61.696 62.300 -0.039 0.000 0.841 115 V CB 1.535 33.334 31.823 -0.039 0.000 0.991 115 V HN 0.939 nan 8.190 nan 0.000 0.437 116 E N 3.801 123.964 120.200 -0.063 0.000 2.113 116 E HA 0.521 4.871 4.350 -0.000 0.000 0.273 116 E C -1.109 175.419 176.600 -0.121 0.000 0.924 116 E CA -0.167 56.190 56.400 -0.071 0.000 0.764 116 E CB 1.119 30.796 29.700 -0.039 0.000 1.104 116 E HN 0.735 nan 8.360 nan 0.000 0.406 117 C N 3.849 123.019 119.300 -0.217 0.000 2.411 117 C HA 0.788 5.248 4.460 -0.000 0.000 0.330 117 C C -0.665 174.180 174.990 -0.242 0.000 1.224 117 C CA -0.839 57.936 59.018 -0.405 0.000 1.770 117 C CB 0.812 27.896 27.740 -1.094 0.000 2.297 117 C HN 0.562 nan 8.230 nan 0.000 0.507 118 V N 3.654 123.567 119.914 -0.001 0.000 2.686 118 V HA 0.689 4.809 4.120 -0.000 0.000 0.306 118 V C -0.599 175.692 176.094 0.329 0.000 1.065 118 V CA -0.311 62.089 62.300 0.166 0.000 0.894 118 V CB 1.693 33.569 31.823 0.088 0.000 1.004 118 V HN 0.859 nan 8.190 nan 0.000 0.424 119 M N 4.443 124.239 119.600 0.326 0.000 2.149 119 M HA 0.529 5.009 4.480 -0.000 0.000 0.273 119 M C -0.237 176.128 176.300 0.108 0.000 0.972 119 M CA -0.246 55.181 55.300 0.212 0.000 0.984 119 M CB 1.120 33.794 32.600 0.122 0.000 1.699 119 M HN 0.609 nan 8.290 nan 0.000 0.462 120 K N 3.803 124.242 120.400 0.065 0.000 3.035 120 K HA -0.216 4.104 4.320 -0.000 0.000 0.262 120 K C 0.775 177.400 176.600 0.041 0.000 1.024 120 K CA 0.957 57.263 56.287 0.032 0.000 0.748 120 K CB -2.056 30.450 32.500 0.010 0.000 1.247 120 K HN 1.445 nan 8.250 nan 0.000 0.482 121 G N -1.380 107.454 108.800 0.057 0.000 2.299 121 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.237 121 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.237 121 G C 0.223 175.164 174.900 0.069 0.000 1.027 121 G CA 0.011 45.142 45.100 0.052 0.000 0.619 121 G HN 0.246 nan 8.290 nan 0.000 0.513 122 V N 3.023 122.990 119.914 0.089 0.000 2.508 122 V HA 0.540 4.659 4.120 -0.000 0.000 0.281 122 V C 0.877 177.071 176.094 0.168 0.000 1.041 122 V CA 0.787 63.154 62.300 0.112 0.000 1.016 122 V CB 0.909 32.796 31.823 0.107 0.000 0.984 122 V HN 0.907 nan 8.190 nan 0.000 0.478 123 T N 1.553 116.182 114.554 0.125 0.000 2.863 123 T HA 0.757 5.106 4.350 -0.000 0.000 0.285 123 T C -0.383 174.366 174.700 0.082 0.000 1.009 123 T CA -0.632 61.525 62.100 0.095 0.000 0.989 123 T CB 1.858 70.757 68.868 0.051 0.000 1.004 123 T HN 0.750 nan 8.240 nan 0.000 0.455 124 S N 1.186 116.903 115.700 0.029 0.000 2.542 124 S HA 0.766 5.235 4.470 -0.000 0.000 0.293 124 S C -0.753 173.847 174.600 0.001 0.000 1.089 124 S CA -0.844 57.392 58.200 0.060 0.000 0.961 124 S CB 1.748 65.054 63.200 0.176 0.000 1.062 124 S HN 0.828 nan 8.310 nan 0.000 0.483 125 T N 2.527 117.090 114.554 0.015 0.000 2.840 125 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 125 T C -0.642 174.041 174.700 -0.028 0.000 0.991 125 T CA -0.651 61.442 62.100 -0.012 0.000 0.964 125 T CB 0.879 69.745 68.868 -0.003 0.000 0.954 125 T HN 0.624 nan 8.240 nan 0.000 0.438 126 R N 1.821 122.297 120.500 -0.041 0.000 2.480 126 R HA 0.691 5.031 4.340 -0.000 0.000 0.306 126 R C -1.043 175.253 176.300 -0.007 0.000 0.958 126 R CA -0.752 55.302 56.100 -0.077 0.000 0.861 126 R CB 1.936 32.159 30.300 -0.128 0.000 1.171 126 R HN 0.373 nan 8.270 nan 0.000 0.445 127 V N 3.945 123.810 119.914 -0.081 0.000 2.435 127 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 127 V C -0.879 175.161 176.094 -0.091 0.000 1.030 127 V CA -0.720 61.572 62.300 -0.014 0.000 0.881 127 V CB 1.038 32.850 31.823 -0.019 0.000 0.983 127 V HN 0.586 nan 8.190 nan 0.000 0.445 128 Y N 2.446 122.746 120.300 0.000 0.000 2.446 128 Y HA 0.570 5.120 4.550 -0.001 0.000 0.345 128 Y C 0.348 176.400 175.900 0.254 0.000 0.984 128 Y CA -0.926 57.237 58.100 0.105 0.000 1.058 128 Y CB 1.877 40.398 38.460 0.101 0.000 1.220 128 Y HN 0.764 nan 8.280 nan 0.000 0.455 129 E N 2.234 122.696 120.200 0.436 0.000 2.244 129 E HA 0.548 4.898 4.350 -0.000 0.000 0.266 129 E C -1.005 175.801 176.600 0.344 0.000 0.914 129 E CA -1.215 55.416 56.400 0.384 0.000 0.794 129 E CB 1.484 31.285 29.700 0.167 0.000 1.210 129 E HN 0.532 nan 8.360 nan 0.000 0.414 130 R N 1.065 121.593 120.500 0.046 0.000 2.538 130 R HA 0.173 4.513 4.340 -0.000 0.000 0.282 130 R C 0.229 176.430 176.300 -0.166 0.000 1.009 130 R CA 0.328 56.189 56.100 -0.398 0.000 1.063 130 R CB 0.584 30.568 30.300 -0.526 0.000 0.945 130 R HN 0.651 nan 8.270 nan 0.000 0.414 131 A N 0.000 122.717 122.820 -0.172 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 131 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 131 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486