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 1ab0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDAFVGTWKL VSSENFDDYM KEVGVGFATR KDAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTHKNT EISFKLGVEF DEITADDRKV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 175.043 174.900 0.238 0.000 0.946 1 G CA 0.000 45.250 45.100 0.250 0.000 0.502 2 D N 1.078 121.553 120.400 0.125 0.000 2.218 2 D HA 0.002 4.642 4.640 0.000 0.000 0.204 2 D C 2.454 178.786 176.300 0.052 0.000 0.976 2 D CA 1.739 55.785 54.000 0.077 0.000 0.853 2 D CB 0.314 41.136 40.800 0.036 0.000 0.939 2 D HN 0.452 nan 8.370 nan 0.000 0.481 3 A N -1.086 121.715 122.820 -0.032 0.000 2.168 3 A HA -0.002 4.318 4.320 0.000 0.000 0.215 3 A C 1.341 178.778 177.584 -0.245 0.000 1.152 3 A CA 0.511 52.431 52.037 -0.195 0.000 0.716 3 A CB -0.623 18.153 19.000 -0.374 0.000 0.794 3 A HN 0.289 nan 8.150 nan 0.000 0.465 4 F N -0.851 119.177 119.950 0.130 0.000 2.746 4 F HA 0.170 4.697 4.527 0.000 0.000 0.297 4 F C 0.881 176.884 175.800 0.338 0.000 1.113 4 F CA -0.265 57.838 58.000 0.171 0.000 1.367 4 F CB -0.075 38.947 39.000 0.037 0.000 1.111 4 F HN -0.180 nan 8.300 nan 0.000 0.590 5 V N 1.148 121.274 119.914 0.353 0.000 2.694 5 V HA 0.416 4.536 4.120 0.000 0.000 0.306 5 V C 0.693 176.901 176.094 0.191 0.000 1.054 5 V CA 0.702 63.145 62.300 0.238 0.000 1.161 5 V CB -0.046 31.843 31.823 0.111 0.000 0.916 5 V HN 0.495 nan 8.190 nan 0.000 0.490 6 G N 3.778 112.634 108.800 0.093 0.000 2.369 6 G HA2 0.179 4.139 3.960 0.000 0.000 0.307 6 G HA3 0.179 4.139 3.960 0.000 0.000 0.307 6 G C -0.756 173.978 174.900 -0.278 0.000 1.327 6 G CA -0.542 44.436 45.100 -0.204 0.000 0.963 6 G HN 0.641 nan 8.290 nan 0.000 0.590 7 T N 0.896 115.190 114.554 -0.434 0.000 2.749 7 T HA 0.586 4.936 4.350 0.000 0.000 0.287 7 T C -0.904 173.540 174.700 -0.428 0.000 0.970 7 T CA 0.189 62.135 62.100 -0.257 0.000 0.980 7 T CB 0.589 69.369 68.868 -0.147 0.000 0.924 7 T HN 0.452 nan 8.240 nan 0.000 0.456 8 W N 2.215 123.537 121.300 0.036 0.000 2.666 8 W HA 0.669 5.329 4.660 -0.000 0.000 0.334 8 W C 0.101 176.740 176.519 0.201 0.000 1.051 8 W CA -0.992 56.414 57.345 0.101 0.000 1.224 8 W CB 1.302 30.786 29.460 0.039 0.000 1.405 8 W HN 0.325 nan 8.180 nan 0.000 0.513 9 K N 2.158 122.817 120.400 0.432 0.000 2.345 9 K HA 0.544 4.864 4.320 0.000 0.000 0.255 9 K C -1.258 175.441 176.600 0.164 0.000 0.934 9 K CA -0.851 55.597 56.287 0.269 0.000 0.801 9 K CB 1.271 33.840 32.500 0.115 0.000 1.137 9 K HN 0.479 nan 8.250 nan 0.000 0.424 10 L N 5.828 127.002 121.223 -0.083 0.000 2.477 10 L HA 0.121 4.461 4.340 0.000 0.000 0.272 10 L C 0.375 177.100 176.870 -0.242 0.000 1.157 10 L CA 0.584 55.121 54.840 -0.504 0.000 0.889 10 L CB 0.867 42.606 42.059 -0.533 0.000 1.158 10 L HN 0.642 nan 8.230 nan 0.000 0.473 11 V N 1.051 120.831 119.914 -0.223 0.000 3.477 11 V HA 0.505 4.625 4.120 0.000 0.000 0.297 11 V C 0.397 176.424 176.094 -0.112 0.000 1.433 11 V CA 0.534 62.769 62.300 -0.109 0.000 1.052 11 V CB -0.009 31.791 31.823 -0.039 0.000 0.895 11 V HN 0.774 nan 8.190 nan 0.000 0.438 12 S N -0.568 115.029 115.700 -0.172 0.000 2.558 12 S HA 0.666 5.136 4.470 0.000 0.000 0.277 12 S C -1.166 173.335 174.600 -0.164 0.000 1.143 12 S CA 0.362 58.486 58.200 -0.126 0.000 0.865 12 S CB 1.889 65.043 63.200 -0.077 0.000 1.102 12 S HN 0.986 nan 8.310 nan 0.000 0.454 13 S N 2.159 117.795 115.700 -0.108 0.000 2.543 13 S HA 0.653 5.123 4.470 0.000 0.000 0.273 13 S C -2.041 172.550 174.600 -0.015 0.000 1.152 13 S CA -0.485 57.657 58.200 -0.098 0.000 0.910 13 S CB 1.213 64.328 63.200 -0.143 0.000 1.105 13 S HN 0.868 nan 8.310 nan 0.000 0.465 14 E N 2.814 123.026 120.200 0.020 0.000 2.331 14 E HA 0.531 4.881 4.350 0.000 0.000 0.275 14 E C -0.579 176.085 176.600 0.107 0.000 0.895 14 E CA -1.009 55.425 56.400 0.057 0.000 0.753 14 E CB 0.881 30.600 29.700 0.033 0.000 1.216 14 E HN 0.490 nan 8.360 nan 0.000 0.434 15 N N 0.894 119.667 118.700 0.121 0.000 2.741 15 N HA -0.231 4.510 4.740 0.000 0.000 0.251 15 N C -0.075 175.568 175.510 0.222 0.000 1.112 15 N CA 1.066 54.201 53.050 0.141 0.000 0.750 15 N CB -1.446 37.110 38.487 0.114 0.000 1.119 15 N HN 0.601 nan 8.380 nan 0.000 0.561 16 F N 1.537 121.530 119.950 0.072 0.000 2.186 16 F HA -0.038 4.489 4.527 0.000 0.000 0.299 16 F C 1.969 177.857 175.800 0.148 0.000 1.090 16 F CA 1.355 59.421 58.000 0.110 0.000 1.307 16 F CB 0.063 39.100 39.000 0.062 0.000 1.019 16 F HN 0.031 nan 8.300 nan 0.000 0.489 17 D N -0.051 120.391 120.400 0.071 0.000 2.117 17 D HA -0.181 4.459 4.640 0.000 0.000 0.197 17 D C 1.692 177.970 176.300 -0.037 0.000 0.987 17 D CA 1.485 55.466 54.000 -0.032 0.000 0.829 17 D CB -0.266 40.558 40.800 0.040 0.000 0.961 17 D HN 0.320 nan 8.370 nan 0.000 0.460 18 D N -0.153 120.267 120.400 0.032 0.000 2.144 18 D HA -0.148 4.492 4.640 0.000 0.000 0.200 18 D C 1.886 178.200 176.300 0.025 0.000 0.978 18 D CA 0.533 54.554 54.000 0.035 0.000 0.833 18 D CB -0.254 40.586 40.800 0.066 0.000 0.961 18 D HN 0.303 nan 8.370 nan 0.000 0.470 19 Y N 0.997 121.253 120.300 -0.074 0.000 2.163 19 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 19 Y C 2.342 178.155 175.900 -0.146 0.000 1.136 19 Y CA 1.469 59.522 58.100 -0.079 0.000 1.147 19 Y CB -0.277 38.160 38.460 -0.040 0.000 0.987 19 Y HN -0.152 nan 8.280 nan 0.000 0.509 20 M N 0.160 119.550 119.600 -0.350 0.000 2.159 20 M HA -0.215 4.265 4.480 0.000 0.000 0.263 20 M C 2.338 178.480 176.300 -0.264 0.000 1.063 20 M CA 1.944 57.002 55.300 -0.404 0.000 1.110 20 M CB -0.334 32.023 32.600 -0.405 0.000 1.374 20 M HN 0.186 nan 8.290 nan 0.000 0.411 21 K N 0.505 120.802 120.400 -0.171 0.000 2.057 21 K HA -0.235 4.085 4.320 0.000 0.000 0.207 21 K C 1.865 178.404 176.600 -0.101 0.000 1.049 21 K CA 1.692 57.925 56.287 -0.090 0.000 0.931 21 K CB 0.034 32.511 32.500 -0.038 0.000 0.714 21 K HN 0.059 nan 8.250 nan 0.000 0.440 22 E N 0.370 120.486 120.200 -0.141 0.000 2.077 22 E HA -0.157 4.193 4.350 0.000 0.000 0.193 22 E C 1.792 178.311 176.600 -0.135 0.000 0.989 22 E CA 1.581 57.905 56.400 -0.126 0.000 0.800 22 E CB -0.106 29.521 29.700 -0.122 0.000 0.746 22 E HN 0.283 nan 8.360 nan 0.000 0.452 23 V N -2.902 116.868 119.914 -0.240 0.000 2.759 23 V HA 0.157 4.277 4.120 0.000 0.000 0.256 23 V C 1.493 177.623 176.094 0.059 0.000 1.080 23 V CA 1.415 63.673 62.300 -0.070 0.000 1.101 23 V CB -0.461 31.238 31.823 -0.206 0.000 0.698 23 V HN 0.391 nan 8.190 nan 0.000 0.477 24 G N -0.589 108.193 108.800 -0.029 0.000 2.145 24 G HA2 -0.141 3.819 3.960 0.000 0.000 0.145 24 G HA3 -0.141 3.819 3.960 0.000 0.000 0.145 24 G C -0.143 174.752 174.900 -0.008 0.000 1.017 24 G CA -0.194 44.913 45.100 0.011 0.000 0.682 24 G HN 0.800 nan 8.290 nan 0.000 0.504 25 V N 1.334 121.213 119.914 -0.057 0.000 2.508 25 V HA 0.569 4.689 4.120 0.000 0.000 0.281 25 V C 1.601 177.681 176.094 -0.023 0.000 1.041 25 V CA 0.274 62.539 62.300 -0.057 0.000 1.016 25 V CB 1.096 32.856 31.823 -0.104 0.000 0.984 25 V HN 0.756 nan 8.190 nan 0.000 0.478 26 G N 2.817 111.616 108.800 -0.002 0.000 2.484 26 G HA2 0.082 4.043 3.960 0.000 0.000 0.235 26 G HA3 0.082 4.043 3.960 0.000 0.000 0.235 26 G C 0.474 175.407 174.900 0.055 0.000 1.282 26 G CA -0.107 45.017 45.100 0.041 0.000 0.857 26 G HN 0.751 nan 8.290 nan 0.000 0.571 27 F N 2.645 122.579 119.950 -0.026 0.000 2.115 27 F HA -0.236 4.291 4.527 0.000 0.000 0.300 27 F C 2.519 178.307 175.800 -0.020 0.000 1.092 27 F CA 2.442 60.429 58.000 -0.023 0.000 1.245 27 F CB -0.237 38.752 39.000 -0.017 0.000 0.995 27 F HN 0.435 nan 8.300 nan 0.000 0.481 28 A N -0.290 122.454 122.820 -0.128 0.000 1.858 28 A HA -0.174 4.146 4.320 0.000 0.000 0.216 28 A C 2.204 179.661 177.584 -0.212 0.000 1.190 28 A CA 2.441 54.348 52.037 -0.216 0.000 0.617 28 A CB -1.489 17.496 19.000 -0.025 0.000 0.827 28 A HN 0.477 nan 8.150 nan 0.000 0.443 29 T N -0.752 113.731 114.554 -0.118 0.000 2.777 29 T HA -0.135 4.215 4.350 0.000 0.000 0.266 29 T C 2.017 176.650 174.700 -0.112 0.000 1.040 29 T CA 1.432 63.477 62.100 -0.091 0.000 1.141 29 T CB -0.240 68.598 68.868 -0.051 0.000 0.868 29 T HN 0.522 nan 8.240 nan 0.000 0.444 30 R N 0.784 121.199 120.500 -0.140 0.000 2.152 30 R HA -0.060 4.280 4.340 0.000 0.000 0.232 30 R C 2.316 178.509 176.300 -0.179 0.000 1.117 30 R CA 1.136 57.150 56.100 -0.143 0.000 0.981 30 R CB -0.028 30.198 30.300 -0.123 0.000 0.870 30 R HN 0.111 nan 8.270 nan 0.000 0.451 31 K N 0.664 120.875 120.400 -0.315 0.000 2.031 31 K HA -0.075 4.245 4.320 0.000 0.000 0.205 31 K C 1.411 177.902 176.600 -0.182 0.000 1.049 31 K CA 1.830 57.913 56.287 -0.340 0.000 0.939 31 K CB -0.051 32.097 32.500 -0.586 0.000 0.717 31 K HN 0.172 nan 8.250 nan 0.000 0.438 32 D N -0.332 119.966 120.400 -0.171 0.000 2.123 32 D HA -0.088 4.553 4.640 0.000 0.000 0.200 32 D C 1.635 177.914 176.300 -0.035 0.000 0.976 32 D CA 1.292 55.195 54.000 -0.161 0.000 0.831 32 D CB 0.077 40.750 40.800 -0.212 0.000 0.974 32 D HN 0.307 nan 8.370 nan 0.000 0.469 33 A N 1.020 123.858 122.820 0.031 0.000 1.969 33 A HA -0.023 4.297 4.320 0.000 0.000 0.218 33 A C 2.291 180.006 177.584 0.218 0.000 1.169 33 A CA 1.883 54.016 52.037 0.160 0.000 0.635 33 A CB -0.725 18.368 19.000 0.156 0.000 0.810 33 A HN 0.299 nan 8.150 nan 0.000 0.445 34 G N -1.121 107.764 108.800 0.141 0.000 2.396 34 G HA2 0.061 4.021 3.960 0.000 0.000 0.214 34 G HA3 0.061 4.021 3.960 0.000 0.000 0.214 34 G C 0.866 175.832 174.900 0.110 0.000 1.166 34 G CA 0.558 45.759 45.100 0.167 0.000 0.793 34 G HN 0.381 nan 8.290 nan 0.000 0.533 35 M N 1.880 121.516 119.600 0.060 0.000 3.759 35 M HA 0.592 5.072 4.480 0.000 0.000 0.190 35 M C 0.073 176.446 176.300 0.121 0.000 1.478 35 M CA -0.291 55.041 55.300 0.053 0.000 1.691 35 M CB -0.351 32.248 32.600 -0.002 0.000 1.113 35 M HN 0.234 nan 8.290 nan 0.000 0.542 36 A N 0.246 123.146 122.820 0.132 0.000 2.583 36 A HA 0.557 4.877 4.320 0.000 0.000 0.298 36 A C -0.923 176.696 177.584 0.058 0.000 1.055 36 A CA -1.094 51.031 52.037 0.147 0.000 0.714 36 A CB 1.212 20.378 19.000 0.278 0.000 1.277 36 A HN 0.354 nan 8.150 nan 0.000 0.406 37 K N 2.516 122.925 120.400 0.015 0.000 2.423 37 K HA 0.433 4.753 4.320 0.000 0.000 0.234 37 K C -2.629 173.962 176.600 -0.015 0.000 1.051 37 K CA -1.462 54.808 56.287 -0.029 0.000 1.021 37 K CB 0.909 33.386 32.500 -0.040 0.000 1.474 37 K HN 0.465 nan 8.250 nan 0.000 0.474 38 P HA -0.090 nan 4.420 nan 0.000 0.270 38 P C -0.685 176.689 177.300 0.123 0.000 1.216 38 P CA -0.075 63.057 63.100 0.054 0.000 0.788 38 P CB 0.455 32.209 31.700 0.090 0.000 0.883 39 N N 0.805 119.577 118.700 0.119 0.000 2.442 39 N HA 0.386 5.126 4.740 0.000 0.000 0.274 39 N C -1.367 174.230 175.510 0.145 0.000 1.002 39 N CA -0.379 52.758 53.050 0.145 0.000 0.910 39 N CB 0.482 39.011 38.487 0.070 0.000 1.244 39 N HN 0.301 nan 8.380 nan 0.000 0.492 40 M N 4.841 124.554 119.600 0.189 0.000 2.088 40 M HA 0.495 4.975 4.480 0.000 0.000 0.346 40 M C -1.235 175.170 176.300 0.176 0.000 1.111 40 M CA -0.499 54.851 55.300 0.084 0.000 1.017 40 M CB 0.476 32.958 32.600 -0.196 0.000 1.568 40 M HN 0.422 nan 8.290 nan 0.000 0.445 41 I N 6.695 127.335 120.570 0.117 0.000 2.355 41 I HA 0.409 4.579 4.170 0.000 0.000 0.288 41 I C -0.788 175.400 176.117 0.120 0.000 0.999 41 I CA -0.483 60.888 61.300 0.117 0.000 1.163 41 I CB 1.331 39.362 38.000 0.052 0.000 1.316 41 I HN 0.652 nan 8.210 nan 0.000 0.454 42 I N 5.912 126.593 120.570 0.185 0.000 2.406 42 I HA 0.443 4.613 4.170 0.000 0.000 0.290 42 I C -0.162 176.021 176.117 0.110 0.000 0.999 42 I CA -0.188 61.204 61.300 0.154 0.000 1.124 42 I CB 1.926 40.067 38.000 0.234 0.000 1.289 42 I HN 0.625 nan 8.210 nan 0.000 0.441 43 S N 5.195 120.919 115.700 0.040 0.000 2.564 43 S HA 0.800 5.270 4.470 0.000 0.000 0.274 43 S C -0.802 173.774 174.600 -0.040 0.000 1.124 43 S CA -0.797 57.408 58.200 0.009 0.000 0.869 43 S CB 2.155 65.349 63.200 -0.010 0.000 1.105 43 S HN 0.531 nan 8.310 nan 0.000 0.472 44 V N -0.237 119.655 119.914 -0.037 0.000 2.531 44 V HA 0.685 4.805 4.120 0.000 0.000 0.301 44 V C -1.195 174.862 176.094 -0.062 0.000 1.034 44 V CA -0.672 61.585 62.300 -0.072 0.000 0.865 44 V CB 1.526 33.321 31.823 -0.047 0.000 0.995 44 V HN 0.926 nan 8.190 nan 0.000 0.424 45 N N 4.165 122.816 118.700 -0.082 0.000 2.626 45 N HA 0.568 5.308 4.740 0.000 0.000 0.249 45 N C 0.630 176.101 175.510 -0.066 0.000 1.021 45 N CA 0.581 53.593 53.050 -0.063 0.000 0.886 45 N CB 1.798 40.248 38.487 -0.062 0.000 1.149 45 N HN 1.449 nan 8.380 nan 0.000 0.517 46 G N 3.269 112.039 108.800 -0.050 0.000 2.523 46 G HA2 -0.333 3.627 3.960 0.000 0.000 0.271 46 G HA3 -0.333 3.627 3.960 0.000 0.000 0.271 46 G C 0.254 175.121 174.900 -0.055 0.000 1.146 46 G CA 0.596 45.670 45.100 -0.045 0.000 0.961 46 G HN 0.593 nan 8.290 nan 0.000 0.549 47 D N 0.428 120.791 120.400 -0.062 0.000 2.340 47 D HA 0.398 5.038 4.640 0.000 0.000 0.217 47 D C 0.791 177.017 176.300 -0.123 0.000 1.081 47 D CA 0.033 53.991 54.000 -0.069 0.000 0.842 47 D CB 0.361 41.135 40.800 -0.044 0.000 0.934 47 D HN 0.504 nan 8.370 nan 0.000 0.511 48 L N 1.253 122.385 121.223 -0.151 0.000 2.282 48 L HA 0.384 4.724 4.340 0.000 0.000 0.288 48 L C -0.894 175.778 176.870 -0.329 0.000 1.033 48 L CA -0.762 53.934 54.840 -0.240 0.000 0.807 48 L CB 1.784 43.733 42.059 -0.183 0.000 1.209 48 L HN -0.190 nan 8.230 nan 0.000 0.423 49 V N 3.970 123.519 119.914 -0.609 0.000 2.398 49 V HA 0.555 4.676 4.120 0.000 0.000 0.286 49 V C 0.021 175.667 176.094 -0.745 0.000 1.026 49 V CA -0.484 61.394 62.300 -0.702 0.000 0.868 49 V CB 1.622 32.859 31.823 -0.978 0.000 0.982 49 V HN 0.831 nan 8.190 nan 0.000 0.443 50 T N 6.310 120.660 114.554 -0.340 0.000 2.792 50 T HA 0.669 5.019 4.350 0.000 0.000 0.280 50 T C -0.403 174.275 174.700 -0.036 0.000 0.990 50 T CA -0.177 61.822 62.100 -0.168 0.000 0.960 50 T CB 1.035 69.840 68.868 -0.104 0.000 0.939 50 T HN 0.402 nan 8.240 nan 0.000 0.439 51 I N 3.129 123.736 120.570 0.061 0.000 2.418 51 I HA 0.515 4.685 4.170 0.000 0.000 0.287 51 I C 0.006 176.158 176.117 0.059 0.000 1.008 51 I CA -0.813 60.536 61.300 0.082 0.000 1.104 51 I CB 1.843 39.921 38.000 0.129 0.000 1.264 51 I HN 0.326 nan 8.210 nan 0.000 0.438 52 R N 4.151 124.676 120.500 0.042 0.000 2.534 52 R HA 0.576 4.916 4.340 0.000 0.000 0.301 52 R C -1.256 175.065 176.300 0.034 0.000 0.961 52 R CA -0.330 55.791 56.100 0.035 0.000 0.871 52 R CB 1.802 32.118 30.300 0.026 0.000 1.170 52 R HN 0.591 nan 8.270 nan 0.000 0.446 53 S N 3.052 118.771 115.700 0.033 0.000 2.474 53 S HA 0.301 4.771 4.470 0.000 0.000 0.321 53 S C -1.072 173.544 174.600 0.025 0.000 1.080 53 S CA -0.722 57.500 58.200 0.037 0.000 1.106 53 S CB 1.357 64.583 63.200 0.043 0.000 0.984 53 S HN 0.559 nan 8.310 nan 0.000 0.464 54 E N 1.712 121.925 120.200 0.021 0.000 2.212 54 E HA 0.675 5.025 4.350 0.000 0.000 0.268 54 E C -0.625 175.950 176.600 -0.042 0.000 0.902 54 E CA -0.665 55.730 56.400 -0.009 0.000 0.779 54 E CB 1.907 31.605 29.700 -0.003 0.000 1.172 54 E HN 0.645 nan 8.360 nan 0.000 0.409 55 S N -0.628 115.006 115.700 -0.110 0.000 2.656 55 S HA 0.231 4.701 4.470 0.000 0.000 0.273 55 S C 0.533 174.971 174.600 -0.271 0.000 1.168 55 S CA -0.607 57.456 58.200 -0.227 0.000 0.817 55 S CB 1.079 64.048 63.200 -0.386 0.000 1.146 55 S HN 0.506 nan 8.310 nan 0.000 0.475 56 T N -1.338 113.021 114.554 -0.326 0.000 3.227 56 T HA 0.152 4.502 4.350 0.000 0.000 0.257 56 T C 0.775 175.425 174.700 -0.083 0.000 1.162 56 T CA 1.569 63.576 62.100 -0.155 0.000 1.051 56 T CB -1.073 67.776 68.868 -0.033 0.000 0.953 56 T HN 1.024 nan 8.240 nan 0.000 0.535 57 H N -2.346 116.734 119.070 0.016 0.000 2.526 57 H HA 0.495 5.051 4.556 0.000 0.000 0.181 57 H C 0.041 175.378 175.328 0.016 0.000 0.885 57 H CA -0.577 55.479 56.048 0.014 0.000 0.889 57 H CB 0.168 29.937 29.762 0.011 0.000 1.050 57 H HN 0.133 nan 8.280 nan 0.000 0.465 58 K N 1.479 121.919 120.400 0.066 0.000 2.394 58 K HA 0.401 4.721 4.320 0.000 0.000 0.260 58 K C -1.419 175.190 176.600 0.016 0.000 0.967 58 K CA -0.487 55.862 56.287 0.103 0.000 0.855 58 K CB 0.996 33.618 32.500 0.203 0.000 1.101 58 K HN 0.409 nan 8.250 nan 0.000 0.433 59 N N 2.181 120.895 118.700 0.024 0.000 2.362 59 N HA 0.467 5.207 4.740 0.000 0.000 0.298 59 N C -1.405 174.121 175.510 0.027 0.000 1.048 59 N CA -0.474 52.585 53.050 0.015 0.000 0.858 59 N CB 1.724 40.216 38.487 0.009 0.000 1.218 59 N HN 0.704 nan 8.380 nan 0.000 0.488 60 T N -0.999 113.573 114.554 0.030 0.000 2.923 60 T HA 0.506 4.856 4.350 0.000 0.000 0.311 60 T C -1.130 173.592 174.700 0.037 0.000 1.183 60 T CA -0.979 61.142 62.100 0.035 0.000 1.020 60 T CB 2.182 71.075 68.868 0.042 0.000 1.165 60 T HN 0.612 nan 8.240 nan 0.000 0.482 61 E N 1.893 122.117 120.200 0.040 0.000 2.321 61 E HA 0.660 5.010 4.350 0.000 0.000 0.278 61 E C -1.102 175.533 176.600 0.059 0.000 0.902 61 E CA -1.338 55.089 56.400 0.043 0.000 0.758 61 E CB 1.993 31.708 29.700 0.026 0.000 1.213 61 E HN 0.918 nan 8.360 nan 0.000 0.426 62 I N -0.503 120.117 120.570 0.083 0.000 2.509 62 I HA 0.687 4.857 4.170 0.000 0.000 0.293 62 I C -0.904 175.266 176.117 0.087 0.000 1.020 62 I CA -0.822 60.545 61.300 0.112 0.000 1.088 62 I CB 2.269 40.386 38.000 0.195 0.000 1.267 62 I HN 0.351 nan 8.210 nan 0.000 0.430 63 S N 5.612 121.302 115.700 -0.017 0.000 2.473 63 S HA 0.876 5.346 4.470 0.000 0.000 0.307 63 S C -0.791 173.658 174.600 -0.252 0.000 1.094 63 S CA -0.505 57.604 58.200 -0.151 0.000 1.070 63 S CB 1.315 64.434 63.200 -0.135 0.000 1.019 63 S HN 0.645 nan 8.310 nan 0.000 0.480 64 F N 0.035 119.728 119.950 -0.430 0.000 2.779 64 F HA 0.697 5.224 4.527 0.000 0.000 0.316 64 F C -1.413 174.230 175.800 -0.261 0.000 1.164 64 F CA -1.330 56.344 58.000 -0.542 0.000 0.924 64 F CB 0.988 39.356 39.000 -1.054 0.000 1.348 64 F HN 0.224 nan 8.300 nan 0.000 0.467 65 K N 1.449 121.835 120.400 -0.023 0.000 2.259 65 K HA 0.543 4.863 4.320 0.000 0.000 0.252 65 K C -1.426 175.300 176.600 0.209 0.000 0.936 65 K CA -1.119 55.161 56.287 -0.012 0.000 0.810 65 K CB 2.230 34.729 32.500 -0.001 0.000 1.143 65 K HN 0.428 nan 8.250 nan 0.000 0.427 66 L N 1.570 122.892 121.223 0.166 0.000 2.525 66 L HA 0.038 4.378 4.340 0.000 0.000 0.278 66 L C 1.509 178.468 176.870 0.150 0.000 1.218 66 L CA 1.501 56.464 54.840 0.205 0.000 0.878 66 L CB -0.348 41.788 42.059 0.130 0.000 1.127 66 L HN 1.050 nan 8.230 nan 0.000 0.492 67 G N 2.881 111.768 108.800 0.146 0.000 2.168 67 G HA2 -0.211 3.749 3.960 0.000 0.000 0.263 67 G HA3 -0.211 3.749 3.960 0.000 0.000 0.263 67 G C 0.102 175.071 174.900 0.114 0.000 0.977 67 G CA 0.270 45.434 45.100 0.105 0.000 0.659 67 G HN 0.489 nan 8.290 nan 0.000 0.533 68 V N 1.011 121.024 119.914 0.166 0.000 2.357 68 V HA 0.413 4.533 4.120 0.000 0.000 0.284 68 V C 0.640 176.892 176.094 0.262 0.000 1.018 68 V CA -0.814 61.588 62.300 0.169 0.000 0.841 68 V CB 1.698 33.608 31.823 0.144 0.000 0.991 68 V HN 0.459 nan 8.190 nan 0.000 0.437 69 E N 4.763 125.067 120.200 0.173 0.000 2.442 69 E HA 0.240 4.590 4.350 0.000 0.000 0.262 69 E C -1.114 175.632 176.600 0.243 0.000 1.004 69 E CA 0.027 56.505 56.400 0.130 0.000 0.928 69 E CB 0.526 30.252 29.700 0.043 0.000 0.937 69 E HN 0.575 nan 8.360 nan 0.000 0.446 70 F N 1.116 121.074 119.950 0.013 0.000 2.645 70 F HA 0.418 4.945 4.527 0.000 0.000 0.310 70 F C -1.134 174.670 175.800 0.007 0.000 1.102 70 F CA -1.398 56.615 58.000 0.021 0.000 0.952 70 F CB 0.969 39.998 39.000 0.048 0.000 1.326 70 F HN 0.128 nan 8.300 nan 0.000 0.456 71 D N 1.924 122.409 120.400 0.142 0.000 2.304 71 D HA 0.231 4.871 4.640 0.000 0.000 0.250 71 D C -0.916 175.449 176.300 0.108 0.000 1.107 71 D CA 0.199 54.222 54.000 0.038 0.000 0.885 71 D CB 1.920 42.758 40.800 0.062 0.000 1.192 71 D HN 0.784 nan 8.370 nan 0.000 0.436 72 E N 2.226 122.416 120.200 -0.016 0.000 2.275 72 E HA 0.357 4.707 4.350 0.000 0.000 0.270 72 E C -1.156 175.429 176.600 -0.026 0.000 0.882 72 E CA -0.645 55.777 56.400 0.036 0.000 0.758 72 E CB 1.495 31.191 29.700 -0.008 0.000 1.195 72 E HN 0.336 nan 8.360 nan 0.000 0.419 73 I N 4.539 125.111 120.570 0.004 0.000 2.328 73 I HA 0.158 4.328 4.170 0.000 0.000 0.287 73 I C 0.826 176.924 176.117 -0.032 0.000 1.012 73 I CA -0.519 60.764 61.300 -0.028 0.000 1.195 73 I CB 1.344 39.341 38.000 -0.005 0.000 1.350 73 I HN 0.591 nan 8.210 nan 0.000 0.464 74 T N 2.471 116.976 114.554 -0.082 0.000 2.726 74 T HA 0.265 4.615 4.350 0.000 0.000 0.294 74 T C 1.400 176.080 174.700 -0.033 0.000 1.013 74 T CA -0.020 62.038 62.100 -0.070 0.000 0.996 74 T CB 1.352 70.135 68.868 -0.142 0.000 1.016 74 T HN 0.601 nan 8.240 nan 0.000 0.529 75 A N 1.068 123.887 122.820 -0.003 0.000 1.908 75 A HA -0.089 4.231 4.320 0.000 0.000 0.218 75 A C 1.932 179.520 177.584 0.006 0.000 1.181 75 A CA 1.682 53.734 52.037 0.025 0.000 0.627 75 A CB -1.002 18.038 19.000 0.067 0.000 0.818 75 A HN 0.995 nan 8.150 nan 0.000 0.445 76 D N -1.190 119.197 120.400 -0.022 0.000 2.323 76 D HA -0.021 4.619 4.640 0.000 0.000 0.239 76 D C -0.710 175.556 176.300 -0.057 0.000 1.129 76 D CA 0.702 54.677 54.000 -0.041 0.000 0.865 76 D CB -0.474 40.288 40.800 -0.064 0.000 0.913 76 D HN 0.443 nan 8.370 nan 0.000 0.517 77 D N 0.316 120.684 120.400 -0.052 0.000 2.981 77 D HA -0.163 4.477 4.640 0.000 0.000 0.223 77 D C -0.156 176.095 176.300 -0.082 0.000 1.151 77 D CA 0.488 54.457 54.000 -0.051 0.000 0.827 77 D CB -1.232 39.551 40.800 -0.027 0.000 1.101 77 D HN 0.493 nan 8.370 nan 0.000 0.426 78 R N 0.701 121.110 120.500 -0.151 0.000 2.349 78 R HA 0.272 4.612 4.340 0.000 0.000 0.299 78 R C 0.588 176.764 176.300 -0.206 0.000 1.027 78 R CA -0.424 55.533 56.100 -0.238 0.000 0.958 78 R CB 1.318 31.312 30.300 -0.511 0.000 1.047 78 R HN -0.170 nan 8.270 nan 0.000 0.468 79 K N 4.394 124.712 120.400 -0.138 0.000 2.268 79 K HA 0.189 4.509 4.320 0.000 0.000 0.276 79 K C -0.713 175.835 176.600 -0.087 0.000 1.080 79 K CA -0.217 56.022 56.287 -0.080 0.000 0.910 79 K CB 0.752 33.241 32.500 -0.017 0.000 1.163 79 K HN 0.482 nan 8.250 nan 0.000 0.465 80 V N 0.752 120.587 119.914 -0.132 0.000 3.113 80 V HA 0.617 4.737 4.120 0.000 0.000 0.316 80 V C -0.634 175.393 176.094 -0.111 0.000 1.125 80 V CA -1.136 61.103 62.300 -0.101 0.000 1.026 80 V CB 2.035 33.717 31.823 -0.236 0.000 1.080 80 V HN 0.358 nan 8.190 nan 0.000 0.444 81 K N 2.039 122.391 120.400 -0.081 0.000 2.263 81 K HA 0.644 4.964 4.320 0.000 0.000 0.272 81 K C -0.580 175.853 176.600 -0.278 0.000 1.033 81 K CA -0.001 56.192 56.287 -0.157 0.000 0.884 81 K CB 1.501 33.961 32.500 -0.067 0.000 1.107 81 K HN 0.856 nan 8.250 nan 0.000 0.460 82 S N 2.106 117.446 115.700 -0.599 0.000 2.568 82 S HA 0.644 5.114 4.470 0.000 0.000 0.302 82 S C -0.763 173.416 174.600 -0.701 0.000 1.082 82 S CA -0.761 56.984 58.200 -0.758 0.000 1.009 82 S CB 1.347 63.868 63.200 -1.132 0.000 1.069 82 S HN 0.538 nan 8.310 nan 0.000 0.500 83 I N 2.156 122.520 120.570 -0.344 0.000 2.610 83 I HA 0.541 4.711 4.170 0.000 0.000 0.289 83 I C -1.843 174.235 176.117 -0.065 0.000 1.163 83 I CA -0.489 60.751 61.300 -0.100 0.000 1.044 83 I CB 1.044 39.013 38.000 -0.052 0.000 1.251 83 I HN 0.627 nan 8.210 nan 0.000 0.424 84 I N 7.030 127.605 120.570 0.008 0.000 2.406 84 I HA 0.558 4.729 4.170 0.000 0.000 0.290 84 I C -0.275 175.862 176.117 0.035 0.000 0.999 84 I CA -0.427 60.834 61.300 -0.065 0.000 1.124 84 I CB 2.090 39.897 38.000 -0.321 0.000 1.289 84 I HN 0.675 nan 8.210 nan 0.000 0.441 85 T N 3.148 117.709 114.554 0.011 0.000 2.916 85 T HA 0.618 4.968 4.350 0.000 0.000 0.292 85 T C -0.858 173.857 174.700 0.025 0.000 1.064 85 T CA -0.819 61.302 62.100 0.036 0.000 1.011 85 T CB 2.204 71.088 68.868 0.027 0.000 1.152 85 T HN 0.268 nan 8.240 nan 0.000 0.510 86 L N 2.303 123.553 121.223 0.046 0.000 2.283 86 L HA 0.522 4.862 4.340 0.000 0.000 0.281 86 L C -0.805 176.097 176.870 0.052 0.000 1.033 86 L CA -0.167 54.707 54.840 0.057 0.000 0.848 86 L CB 0.221 42.331 42.059 0.085 0.000 1.226 86 L HN 0.826 nan 8.230 nan 0.000 0.429 87 D N 3.803 124.230 120.400 0.044 0.000 2.502 87 D HA 0.416 5.056 4.640 0.000 0.000 0.249 87 D C 0.673 177.001 176.300 0.046 0.000 1.092 87 D CA 0.207 54.230 54.000 0.038 0.000 0.839 87 D CB 2.015 42.829 40.800 0.024 0.000 1.264 87 D HN 0.785 nan 8.370 nan 0.000 0.511 88 G N 2.692 111.519 108.800 0.044 0.000 2.305 88 G HA2 -0.192 3.768 3.960 0.000 0.000 0.287 88 G HA3 -0.192 3.768 3.960 0.000 0.000 0.287 88 G C 1.079 176.015 174.900 0.060 0.000 1.036 88 G CA 0.763 45.889 45.100 0.043 0.000 0.887 88 G HN 1.359 nan 8.290 nan 0.000 0.505 89 G N -2.182 106.666 108.800 0.079 0.000 2.212 89 G HA2 0.137 4.097 3.960 0.000 0.000 0.266 89 G HA3 0.137 4.097 3.960 0.000 0.000 0.266 89 G C 0.765 175.791 174.900 0.210 0.000 0.978 89 G CA 1.422 46.588 45.100 0.111 0.000 0.632 89 G HN 2.355 nan 8.290 nan 0.000 0.537 90 A N -0.202 122.724 122.820 0.175 0.000 2.320 90 A HA 0.827 5.147 4.320 0.000 0.000 0.334 90 A C 0.136 177.754 177.584 0.056 0.000 1.147 90 A CA -0.603 51.558 52.037 0.207 0.000 0.820 90 A CB 0.969 20.032 19.000 0.105 0.000 1.218 90 A HN 0.709 nan 8.150 nan 0.000 0.482 91 L N 2.023 123.149 121.223 -0.162 0.000 2.278 91 L HA 0.361 4.701 4.340 0.000 0.000 0.287 91 L C -0.848 175.924 176.870 -0.163 0.000 1.072 91 L CA -0.456 54.225 54.840 -0.266 0.000 0.819 91 L CB 1.129 42.839 42.059 -0.582 0.000 1.176 91 L HN 0.419 nan 8.230 nan 0.000 0.435 92 V N 4.186 124.045 119.914 -0.093 0.000 2.384 92 V HA 0.318 4.438 4.120 0.000 0.000 0.287 92 V C -0.113 175.931 176.094 -0.083 0.000 1.020 92 V CA -0.573 61.684 62.300 -0.070 0.000 0.850 92 V CB 1.539 33.343 31.823 -0.031 0.000 0.987 92 V HN 0.746 nan 8.190 nan 0.000 0.436 93 Q N 3.781 123.525 119.800 -0.094 0.000 2.333 93 Q HA 0.708 5.048 4.340 0.000 0.000 0.267 93 Q C -1.812 174.146 176.000 -0.069 0.000 1.012 93 Q CA -0.507 55.230 55.803 -0.110 0.000 0.824 93 Q CB 2.268 30.918 28.738 -0.147 0.000 1.290 93 Q HN 0.576 nan 8.270 nan 0.000 0.449 94 V N 4.364 124.232 119.914 -0.075 0.000 2.444 94 V HA 0.321 4.441 4.120 0.000 0.000 0.294 94 V C -0.717 175.345 176.094 -0.053 0.000 1.022 94 V CA -0.670 61.610 62.300 -0.033 0.000 0.850 94 V CB 1.674 33.485 31.823 -0.020 0.000 0.992 94 V HN 0.821 nan 8.190 nan 0.000 0.426 95 Q N 4.147 123.959 119.800 0.020 0.000 2.307 95 Q HA 0.560 4.900 4.340 0.000 0.000 0.262 95 Q C -0.874 175.280 176.000 0.257 0.000 0.961 95 Q CA -0.527 55.298 55.803 0.036 0.000 0.882 95 Q CB 2.447 31.164 28.738 -0.034 0.000 1.264 95 Q HN 0.575 nan 8.270 nan 0.000 0.446 96 K N 2.709 123.245 120.400 0.226 0.000 2.324 96 K HA 0.622 4.942 4.320 0.000 0.000 0.253 96 K C -1.418 175.435 176.600 0.422 0.000 0.932 96 K CA -0.702 55.752 56.287 0.278 0.000 0.799 96 K CB 1.778 34.326 32.500 0.080 0.000 1.154 96 K HN 0.672 nan 8.250 nan 0.000 0.425 97 W N 0.930 122.198 121.300 -0.055 0.000 3.901 97 W HA 0.225 4.885 4.660 -0.000 0.000 0.274 97 W C -1.480 175.015 176.519 -0.040 0.000 1.278 97 W CA -0.761 56.555 57.345 -0.047 0.000 1.235 97 W CB 0.375 29.806 29.460 -0.048 0.000 1.261 97 W HN 0.592 nan 8.180 nan 0.000 0.546 98 D N 2.916 123.243 120.400 -0.122 0.000 2.751 98 D HA -0.074 4.566 4.640 0.000 0.000 0.233 98 D C 1.528 177.656 176.300 -0.287 0.000 1.149 98 D CA 3.057 56.929 54.000 -0.214 0.000 0.682 98 D CB -1.269 39.380 40.800 -0.252 0.000 1.068 98 D HN 1.815 nan 8.370 nan 0.000 0.429 99 G N -1.197 107.468 108.800 -0.225 0.000 2.189 99 G HA2 -0.410 3.550 3.960 0.000 0.000 0.267 99 G HA3 -0.410 3.550 3.960 0.000 0.000 0.267 99 G C 0.428 175.153 174.900 -0.292 0.000 0.975 99 G CA 1.000 45.977 45.100 -0.204 0.000 0.644 99 G HN 0.556 nan 8.290 nan 0.000 0.537 100 K N 0.153 120.241 120.400 -0.520 0.000 2.139 100 K HA 0.731 5.051 4.320 0.000 0.000 0.243 100 K C 0.132 176.393 176.600 -0.565 0.000 0.983 100 K CA 0.044 55.922 56.287 -0.681 0.000 0.890 100 K CB 1.767 33.520 32.500 -1.244 0.000 1.090 100 K HN 0.629 nan 8.250 nan 0.000 0.445 101 S N -0.574 114.922 115.700 -0.340 0.000 2.543 101 S HA 0.400 4.870 4.470 0.000 0.000 0.274 101 S C -1.136 173.548 174.600 0.141 0.000 1.149 101 S CA -0.822 57.386 58.200 0.015 0.000 0.866 101 S CB 1.968 65.172 63.200 0.007 0.000 1.111 101 S HN 0.555 nan 8.310 nan 0.000 0.457 102 T N 1.159 115.892 114.554 0.297 0.000 2.909 102 T HA 0.724 5.074 4.350 0.000 0.000 0.299 102 T C -1.124 173.683 174.700 0.177 0.000 1.073 102 T CA -0.232 62.027 62.100 0.265 0.000 0.999 102 T CB 1.860 70.961 68.868 0.389 0.000 1.098 102 T HN 0.796 nan 8.240 nan 0.000 0.477 103 T N 4.351 118.990 114.554 0.141 0.000 2.824 103 T HA 0.646 4.996 4.350 0.000 0.000 0.280 103 T C -0.428 174.298 174.700 0.044 0.000 0.995 103 T CA -0.457 61.684 62.100 0.070 0.000 1.009 103 T CB 0.511 69.405 68.868 0.043 0.000 0.955 103 T HN 0.505 nan 8.240 nan 0.000 0.452 104 I N 3.132 123.701 120.570 -0.002 0.000 2.410 104 I HA 0.381 4.551 4.170 0.000 0.000 0.286 104 I C -0.064 176.013 176.117 -0.067 0.000 1.009 104 I CA -0.753 60.521 61.300 -0.043 0.000 1.111 104 I CB 1.596 39.567 38.000 -0.048 0.000 1.262 104 I HN 0.297 nan 8.210 nan 0.000 0.443 105 K N 6.652 127.011 120.400 -0.067 0.000 2.235 105 K HA 0.584 4.904 4.320 0.000 0.000 0.266 105 K C -0.716 175.832 176.600 -0.088 0.000 0.980 105 K CA -0.758 55.488 56.287 -0.068 0.000 0.849 105 K CB 1.827 34.306 32.500 -0.035 0.000 1.098 105 K HN 0.465 nan 8.250 nan 0.000 0.445 106 R N 3.271 123.694 120.500 -0.129 0.000 2.337 106 R HA 0.226 4.566 4.340 0.000 0.000 0.319 106 R C -0.758 175.557 176.300 0.025 0.000 0.954 106 R CA -0.714 55.300 56.100 -0.144 0.000 0.840 106 R CB 1.305 31.409 30.300 -0.326 0.000 1.164 106 R HN 0.582 nan 8.270 nan 0.000 0.472 107 K N 1.674 122.148 120.400 0.124 0.000 2.426 107 K HA 0.508 4.828 4.320 0.000 0.000 0.251 107 K C -0.531 176.129 176.600 0.099 0.000 0.941 107 K CA -1.233 55.184 56.287 0.216 0.000 0.808 107 K CB 2.042 34.598 32.500 0.093 0.000 1.265 107 K HN 0.053 nan 8.250 nan 0.000 0.432 108 R N 1.560 122.052 120.500 -0.014 0.000 2.308 108 R HA 0.201 4.541 4.340 0.000 0.000 0.305 108 R C -0.998 175.268 176.300 -0.057 0.000 1.053 108 R CA -0.374 55.644 56.100 -0.138 0.000 0.957 108 R CB 0.660 30.785 30.300 -0.291 0.000 1.022 108 R HN 0.773 nan 8.270 nan 0.000 0.461 109 D N 1.899 122.281 120.400 -0.030 0.000 2.375 109 D HA 0.323 4.963 4.640 0.000 0.000 0.259 109 D C 0.797 177.107 176.300 0.016 0.000 1.235 109 D CA 0.452 54.450 54.000 -0.003 0.000 0.924 109 D CB 0.720 41.522 40.800 0.004 0.000 1.143 109 D HN 0.694 nan 8.370 nan 0.000 0.529 110 G N 4.273 113.081 108.800 0.013 0.000 2.565 110 G HA2 -0.320 3.640 3.960 0.000 0.000 0.295 110 G HA3 -0.320 3.640 3.960 0.000 0.000 0.295 110 G C 0.591 175.525 174.900 0.056 0.000 1.165 110 G CA 0.411 45.527 45.100 0.027 0.000 0.977 110 G HN 0.518 nan 8.290 nan 0.000 0.546 111 D N 2.019 122.467 120.400 0.079 0.000 2.339 111 D HA 0.176 4.816 4.640 0.000 0.000 0.217 111 D C 1.041 177.487 176.300 0.244 0.000 1.050 111 D CA 0.778 54.855 54.000 0.128 0.000 0.856 111 D CB 0.352 41.202 40.800 0.083 0.000 0.922 111 D HN 0.460 nan 8.370 nan 0.000 0.518 112 K N 0.431 120.947 120.400 0.193 0.000 2.238 112 K HA 0.524 4.845 4.320 0.000 0.000 0.239 112 K C -0.854 175.759 176.600 0.021 0.000 0.987 112 K CA -1.000 55.414 56.287 0.212 0.000 0.857 112 K CB 2.354 34.929 32.500 0.124 0.000 1.154 112 K HN -0.167 nan 8.250 nan 0.000 0.439 113 L N 1.664 122.795 121.223 -0.154 0.000 2.325 113 L HA 0.384 4.725 4.340 0.000 0.000 0.281 113 L C -1.428 175.368 176.870 -0.124 0.000 1.004 113 L CA -0.571 54.013 54.840 -0.426 0.000 0.823 113 L CB 1.719 43.028 42.059 -1.250 0.000 1.236 113 L HN 0.338 nan 8.230 nan 0.000 0.415 114 V N 5.783 125.655 119.914 -0.070 0.000 2.435 114 V HA 0.536 4.656 4.120 0.000 0.000 0.290 114 V C -0.373 175.706 176.094 -0.024 0.000 1.030 114 V CA -0.698 61.600 62.300 -0.004 0.000 0.881 114 V CB 1.755 33.577 31.823 -0.001 0.000 0.983 114 V HN 0.506 nan 8.190 nan 0.000 0.445 115 V N 4.603 124.521 119.914 0.006 0.000 2.334 115 V HA 0.421 4.541 4.120 0.000 0.000 0.281 115 V C -0.099 175.968 176.094 -0.046 0.000 1.016 115 V CA -0.584 61.694 62.300 -0.037 0.000 0.832 115 V CB 1.349 33.159 31.823 -0.022 0.000 0.999 115 V HN 0.917 nan 8.190 nan 0.000 0.439 116 E N 3.556 123.720 120.200 -0.061 0.000 2.113 116 E HA 0.452 4.802 4.350 0.000 0.000 0.273 116 E C -1.211 175.324 176.600 -0.108 0.000 0.924 116 E CA -0.471 55.888 56.400 -0.068 0.000 0.764 116 E CB 1.659 31.337 29.700 -0.037 0.000 1.104 116 E HN 0.655 nan 8.360 nan 0.000 0.406 117 C N 3.486 122.664 119.300 -0.204 0.000 2.298 117 C HA 0.528 4.988 4.460 0.000 0.000 0.323 117 C C 0.061 174.922 174.990 -0.215 0.000 1.284 117 C CA -0.797 58.004 59.018 -0.361 0.000 1.577 117 C CB 0.155 27.303 27.740 -0.986 0.000 2.249 117 C HN 0.453 nan 8.230 nan 0.000 0.497 118 V N 4.648 124.591 119.914 0.048 0.000 2.540 118 V HA 0.742 4.862 4.120 0.000 0.000 0.302 118 V C -0.313 175.965 176.094 0.306 0.000 1.035 118 V CA -0.374 62.028 62.300 0.171 0.000 0.873 118 V CB 1.697 33.574 31.823 0.089 0.000 0.992 118 V HN 0.872 nan 8.190 nan 0.000 0.428 119 M N 4.449 124.224 119.600 0.291 0.000 2.221 119 M HA 0.474 4.954 4.480 0.000 0.000 0.259 119 M C -0.547 175.808 176.300 0.091 0.000 1.001 119 M CA -0.301 55.108 55.300 0.182 0.000 1.009 119 M CB 1.180 33.848 32.600 0.113 0.000 1.939 119 M HN 0.601 nan 8.290 nan 0.000 0.477 120 K N 4.137 124.567 120.400 0.050 0.000 3.730 120 K HA -0.168 4.152 4.320 0.000 0.000 0.276 120 K C 0.778 177.398 176.600 0.033 0.000 0.904 120 K CA 1.026 57.326 56.287 0.022 0.000 0.741 120 K CB -2.012 30.484 32.500 -0.006 0.000 1.542 120 K HN 1.445 nan 8.250 nan 0.000 0.446 121 G N -1.303 107.523 108.800 0.043 0.000 2.184 121 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 121 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 121 G C 0.173 175.108 174.900 0.059 0.000 0.975 121 G CA 0.234 45.359 45.100 0.042 0.000 0.642 121 G HN 0.351 nan 8.290 nan 0.000 0.536 122 V N 1.551 121.517 119.914 0.088 0.000 2.370 122 V HA 0.639 4.759 4.120 0.000 0.000 0.283 122 V C 0.252 176.443 176.094 0.162 0.000 1.023 122 V CA 0.014 62.385 62.300 0.119 0.000 0.857 122 V CB 1.702 33.603 31.823 0.130 0.000 0.985 122 V HN 0.266 nan 8.190 nan 0.000 0.443 123 T N 3.537 118.160 114.554 0.115 0.000 2.786 123 T HA 0.381 4.731 4.350 0.000 0.000 0.283 123 T C -0.146 174.593 174.700 0.065 0.000 0.992 123 T CA -0.306 61.842 62.100 0.080 0.000 0.954 123 T CB 1.411 70.307 68.868 0.046 0.000 0.934 123 T HN 0.623 nan 8.240 nan 0.000 0.440 124 S N 2.603 118.308 115.700 0.008 0.000 2.451 124 S HA 0.654 5.124 4.470 0.000 0.000 0.301 124 S C -0.441 174.143 174.600 -0.027 0.000 1.116 124 S CA -0.497 57.718 58.200 0.025 0.000 1.093 124 S CB 0.637 63.872 63.200 0.058 0.000 1.017 124 S HN 0.639 nan 8.310 nan 0.000 0.482 125 T N 5.887 120.440 114.554 -0.001 0.000 2.812 125 T HA 0.550 4.901 4.350 0.000 0.000 0.282 125 T C -0.842 173.829 174.700 -0.048 0.000 0.990 125 T CA -0.826 61.260 62.100 -0.025 0.000 0.960 125 T CB 0.845 69.706 68.868 -0.011 0.000 0.948 125 T HN 0.531 nan 8.240 nan 0.000 0.438 126 R N 2.245 122.709 120.500 -0.059 0.000 2.534 126 R HA 0.645 4.985 4.340 0.000 0.000 0.301 126 R C -1.242 175.032 176.300 -0.043 0.000 0.961 126 R CA -0.736 55.295 56.100 -0.115 0.000 0.871 126 R CB 2.052 32.287 30.300 -0.108 0.000 1.170 126 R HN 0.384 nan 8.270 nan 0.000 0.446 127 V N 4.191 124.025 119.914 -0.134 0.000 2.417 127 V HA 0.424 4.544 4.120 0.000 0.000 0.291 127 V C -0.911 175.119 176.094 -0.106 0.000 1.024 127 V CA -0.803 61.476 62.300 -0.035 0.000 0.861 127 V CB 1.034 32.842 31.823 -0.026 0.000 0.985 127 V HN 0.551 nan 8.190 nan 0.000 0.436 128 Y N 1.899 122.197 120.300 -0.004 0.000 2.468 128 Y HA 0.625 5.175 4.550 0.000 0.000 0.342 128 Y C 0.409 176.464 175.900 0.257 0.000 1.021 128 Y CA -0.884 57.280 58.100 0.106 0.000 1.079 128 Y CB 1.818 40.342 38.460 0.107 0.000 1.226 128 Y HN 0.575 nan 8.280 nan 0.000 0.460 129 E N 1.192 121.667 120.200 0.458 0.000 2.256 129 E HA 0.372 4.722 4.350 0.000 0.000 0.267 129 E C -0.994 175.795 176.600 0.314 0.000 0.892 129 E CA -1.369 55.267 56.400 0.393 0.000 0.775 129 E CB 2.363 32.169 29.700 0.176 0.000 1.207 129 E HN 0.463 nan 8.360 nan 0.000 0.420 130 R N 1.415 121.938 120.500 0.038 0.000 2.449 130 R HA 0.246 4.586 4.340 0.000 0.000 0.296 130 R C -0.336 175.844 176.300 -0.199 0.000 1.047 130 R CA 0.065 55.921 56.100 -0.406 0.000 1.018 130 R CB 0.428 30.391 30.300 -0.562 0.000 0.962 130 R HN 0.550 nan 8.270 nan 0.000 0.428 131 A N 0.000 122.692 122.820 -0.214 0.000 2.254 131 A HA 0.000 4.320 4.320 0.000 0.000 0.244 131 A CA 0.000 51.967 52.037 -0.116 0.000 0.836 131 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486