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 2wbt_1_A DATA FIRST_RESID 5 DATA SEQUENCE DVDSGSKKYL SNHKGIFIHV TLEELKRYHQ LTPEQKRLIR AIVKTLIHNP DATA SEQUENCE QLLDESSYLY RLLASKAISQ FVCPLCLMPF SSSVSLKQHI RYTEHTKVCP DATA SEQUENCE VCKKEFTSTD SALDHVcKKH NIcVS 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.292 176.300 -0.013 0.000 2.045 5 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 5 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 6 V N 0.934 120.839 119.914 -0.014 0.000 2.881 6 V HA 0.710 4.830 4.120 0.000 0.000 0.316 6 V C -1.192 174.891 176.094 -0.019 0.000 1.070 6 V CA -0.258 62.030 62.300 -0.021 0.000 0.976 6 V CB 2.161 33.971 31.823 -0.022 0.000 1.038 6 V HN 0.596 nan 8.190 nan 0.000 0.446 7 D N 2.092 122.478 120.400 -0.024 0.000 2.823 7 D HA 0.284 4.924 4.640 0.000 0.000 0.255 7 D C 0.691 176.980 176.300 -0.017 0.000 1.257 7 D CA -0.021 53.970 54.000 -0.016 0.000 0.803 7 D CB 0.952 41.746 40.800 -0.010 0.000 1.384 7 D HN 0.390 nan 8.370 nan 0.000 0.541 8 S N 0.001 115.686 115.700 -0.024 0.000 2.382 8 S HA -0.035 4.435 4.470 0.000 0.000 0.228 8 S C 1.853 176.442 174.600 -0.018 0.000 1.027 8 S CA 1.164 59.342 58.200 -0.035 0.000 0.991 8 S CB 0.138 63.313 63.200 -0.041 0.000 0.823 8 S HN 0.543 nan 8.310 nan 0.000 0.469 9 G N 0.930 109.733 108.800 0.004 0.000 3.181 9 G HA2 0.165 4.125 3.960 0.000 0.000 0.219 9 G HA3 0.165 4.125 3.960 0.000 0.000 0.219 9 G C 0.245 175.183 174.900 0.063 0.000 1.182 9 G CA -0.187 44.931 45.100 0.031 0.000 0.791 9 G HN 0.421 nan 8.290 nan 0.000 0.537 10 S N -0.286 115.453 115.700 0.065 0.000 2.560 10 S HA 0.193 4.663 4.470 0.000 0.000 0.284 10 S C 1.041 175.746 174.600 0.176 0.000 1.327 10 S CA 0.033 58.281 58.200 0.081 0.000 1.055 10 S CB 0.820 64.052 63.200 0.054 0.000 0.868 10 S HN 0.339 nan 8.310 nan 0.000 0.506 11 K N 2.084 122.525 120.400 0.069 0.000 2.455 11 K HA 0.132 4.453 4.320 0.000 0.000 0.206 11 K C 1.162 177.604 176.600 -0.265 0.000 1.027 11 K CA -0.144 56.093 56.287 -0.083 0.000 1.113 11 K CB 0.265 32.711 32.500 -0.090 0.000 0.850 11 K HN 0.691 nan 8.250 nan 0.000 0.503 12 K N -0.113 120.225 120.400 -0.103 0.000 2.459 12 K HA -0.100 4.221 4.320 0.000 0.000 0.193 12 K C 1.554 178.095 176.600 -0.098 0.000 1.030 12 K CA 0.540 56.764 56.287 -0.106 0.000 1.026 12 K CB -0.341 32.142 32.500 -0.028 0.000 0.809 12 K HN 0.206 nan 8.250 nan 0.000 0.504 13 Y N 0.603 120.883 120.300 -0.034 0.000 2.256 13 Y HA -0.071 4.479 4.550 0.000 0.000 0.288 13 Y C 1.604 177.495 175.900 -0.014 0.000 1.155 13 Y CA 0.668 58.752 58.100 -0.026 0.000 1.203 13 Y CB -0.597 37.847 38.460 -0.027 0.000 0.980 13 Y HN -0.085 nan 8.280 nan 0.000 0.530 14 L N -0.386 120.379 121.223 -0.763 0.000 2.131 14 L HA -0.138 4.202 4.340 0.000 0.000 0.210 14 L C 2.208 178.943 176.870 -0.226 0.000 1.092 14 L CA 1.747 56.293 54.840 -0.491 0.000 0.759 14 L CB -0.371 41.346 42.059 -0.571 0.000 0.903 14 L HN 0.352 nan 8.230 nan 0.000 0.435 15 S N -1.046 114.530 115.700 -0.206 0.000 2.663 15 S HA 0.112 4.582 4.470 0.000 0.000 0.243 15 S C 0.442 174.909 174.600 -0.222 0.000 1.009 15 S CA -0.538 57.547 58.200 -0.192 0.000 0.988 15 S CB -0.243 62.855 63.200 -0.170 0.000 0.896 15 S HN 0.250 nan 8.310 nan 0.000 0.502 16 N N 1.256 119.889 118.700 -0.111 0.000 2.492 16 N HA 0.048 4.788 4.740 0.000 0.000 0.262 16 N C 0.556 176.025 175.510 -0.068 0.000 1.202 16 N CA 0.590 53.626 53.050 -0.024 0.000 0.926 16 N CB 0.679 39.202 38.487 0.061 0.000 1.078 16 N HN 0.371 nan 8.380 nan 0.000 0.454 17 H N 2.361 121.449 119.070 0.030 0.000 2.436 17 H HA 0.099 4.655 4.556 0.000 0.000 0.294 17 H C 1.216 176.573 175.328 0.047 0.000 1.048 17 H CA 1.092 57.160 56.048 0.033 0.000 1.353 17 H CB 0.392 30.171 29.762 0.027 0.000 1.414 17 H HN 0.569 nan 8.280 nan 0.000 0.536 18 K N 0.033 120.541 120.400 0.180 0.000 2.280 18 K HA 0.031 4.351 4.320 0.000 0.000 0.202 18 K C 0.968 177.638 176.600 0.117 0.000 1.047 18 K CA 0.644 57.014 56.287 0.139 0.000 0.942 18 K CB 0.182 32.768 32.500 0.144 0.000 0.739 18 K HN 0.449 nan 8.250 nan 0.000 0.457 19 G N 0.972 109.833 108.800 0.102 0.000 2.464 19 G HA2 -0.249 3.712 3.960 0.000 0.000 0.216 19 G HA3 -0.249 3.712 3.960 0.000 0.000 0.216 19 G C -0.556 174.410 174.900 0.109 0.000 1.186 19 G CA -0.585 44.563 45.100 0.080 0.000 1.010 19 G HN 0.099 nan 8.290 nan 0.000 0.585 20 I N 1.273 121.897 120.570 0.090 0.000 2.505 20 I HA 0.300 4.471 4.170 0.000 0.000 0.287 20 I C 0.222 176.413 176.117 0.124 0.000 1.104 20 I CA 0.028 61.389 61.300 0.102 0.000 1.387 20 I CB 0.473 38.502 38.000 0.048 0.000 1.404 20 I HN 0.407 nan 8.210 nan 0.000 0.528 21 F N 8.516 128.483 119.950 0.028 0.000 2.404 21 F HA 0.408 4.935 4.527 0.000 0.000 0.359 21 F C 0.092 175.892 175.800 -0.001 0.000 1.134 21 F CA -0.379 57.629 58.000 0.014 0.000 1.160 21 F CB 0.239 39.260 39.000 0.035 0.000 1.186 21 F HN 0.254 nan 8.300 nan 0.000 0.526 22 I N 6.518 126.814 120.570 -0.458 0.000 2.297 22 I HA 0.073 4.244 4.170 0.000 0.000 0.291 22 I C -0.106 175.649 176.117 -0.603 0.000 1.033 22 I CA -0.682 60.390 61.300 -0.380 0.000 1.253 22 I CB 0.501 38.334 38.000 -0.278 0.000 1.396 22 I HN 0.560 nan 8.210 nan 0.000 0.476 23 H N 6.363 125.160 119.070 -0.455 0.000 2.848 23 H HA 0.422 4.978 4.556 0.000 0.000 0.341 23 H C -1.074 174.123 175.328 -0.219 0.000 1.060 23 H CA 0.380 56.234 56.048 -0.323 0.000 1.444 23 H CB 0.978 30.718 29.762 -0.037 0.000 1.446 23 H HN 0.337 nan 8.280 nan 0.000 0.583 24 V N 4.579 123.998 119.914 -0.825 0.000 3.114 24 V HA 0.338 4.458 4.120 0.000 0.000 0.308 24 V C 0.132 175.923 176.094 -0.505 0.000 1.168 24 V CA 0.011 61.996 62.300 -0.526 0.000 1.015 24 V CB 2.390 34.011 31.823 -0.338 0.000 1.050 24 V HN 1.154 nan 8.190 nan 0.000 0.433 25 T N 1.781 116.174 114.554 -0.268 0.000 2.715 25 T HA 0.298 4.648 4.350 0.000 0.000 0.320 25 T C 1.164 175.804 174.700 -0.101 0.000 1.046 25 T CA 0.101 62.109 62.100 -0.152 0.000 0.983 25 T CB 0.348 69.169 68.868 -0.078 0.000 1.183 25 T HN 0.502 nan 8.240 nan 0.000 0.522 26 L N -0.345 120.848 121.223 -0.050 0.000 2.209 26 L HA 0.097 4.438 4.340 0.000 0.000 0.207 26 L C 3.092 179.956 176.870 -0.011 0.000 1.094 26 L CA 1.116 55.942 54.840 -0.023 0.000 0.790 26 L CB -0.513 41.541 42.059 -0.009 0.000 0.932 26 L HN 0.836 nan 8.230 nan 0.000 0.447 27 E N 0.770 120.962 120.200 -0.014 0.000 2.047 27 E HA -0.233 4.118 4.350 0.000 0.000 0.191 27 E C 1.901 178.504 176.600 0.006 0.000 0.987 27 E CA 1.448 57.846 56.400 -0.004 0.000 0.799 27 E CB 0.198 29.892 29.700 -0.009 0.000 0.752 27 E HN 0.604 nan 8.360 nan 0.000 0.449 28 E N 0.552 120.748 120.200 -0.007 0.000 2.299 28 E HA -0.129 4.222 4.350 0.000 0.000 0.193 28 E C 2.300 178.928 176.600 0.046 0.000 0.998 28 E CA 0.210 56.615 56.400 0.009 0.000 0.851 28 E CB -0.259 29.427 29.700 -0.023 0.000 0.795 28 E HN 0.194 nan 8.360 nan 0.000 0.492 29 L N 1.964 123.201 121.223 0.023 0.000 1.989 29 L HA -0.155 4.185 4.340 0.000 0.000 0.211 29 L C 2.059 179.053 176.870 0.207 0.000 1.071 29 L CA 2.041 56.930 54.840 0.082 0.000 0.749 29 L CB -0.391 41.678 42.059 0.017 0.000 0.890 29 L HN -0.083 nan 8.230 nan 0.000 0.431 30 K N -0.811 119.660 120.400 0.119 0.000 2.097 30 K HA -0.148 4.172 4.320 0.000 0.000 0.205 30 K C 2.320 178.993 176.600 0.121 0.000 1.050 30 K CA 1.371 57.727 56.287 0.116 0.000 0.938 30 K CB -0.264 32.268 32.500 0.053 0.000 0.718 30 K HN 0.280 nan 8.250 nan 0.000 0.442 31 R N 0.021 120.575 120.500 0.090 0.000 2.189 31 R HA -0.155 4.186 4.340 0.000 0.000 0.223 31 R C 2.055 178.393 176.300 0.063 0.000 1.092 31 R CA 1.075 57.210 56.100 0.058 0.000 0.989 31 R CB -0.095 30.226 30.300 0.036 0.000 0.876 31 R HN 0.275 nan 8.270 nan 0.000 0.457 32 Y N -0.121 120.172 120.300 -0.012 0.000 2.184 32 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 32 Y C 1.171 176.984 175.900 -0.144 0.000 1.129 32 Y CA 1.737 59.783 58.100 -0.090 0.000 1.144 32 Y CB -0.024 38.355 38.460 -0.136 0.000 0.995 32 Y HN 0.167 nan 8.280 nan 0.000 0.513 33 H N -0.393 118.716 119.070 0.065 0.000 2.566 33 H HA 0.101 4.657 4.556 0.000 0.000 0.280 33 H C 1.452 176.748 175.328 -0.055 0.000 1.042 33 H CA 0.532 56.572 56.048 -0.015 0.000 1.168 33 H CB 0.036 29.848 29.762 0.083 0.000 1.340 33 H HN 0.453 nan 8.280 nan 0.000 0.597 34 Q N 0.035 119.832 119.800 -0.005 0.000 2.281 34 Q HA 0.189 4.529 4.340 0.000 0.000 0.215 34 Q C -0.230 175.721 176.000 -0.083 0.000 0.867 34 Q CA -0.138 55.651 55.803 -0.024 0.000 0.940 34 Q CB 0.638 29.375 28.738 -0.002 0.000 1.111 34 Q HN 0.405 nan 8.270 nan 0.000 0.513 35 L N 1.631 122.749 121.223 -0.176 0.000 2.452 35 L HA 0.183 4.523 4.340 0.000 0.000 0.267 35 L C 0.778 177.546 176.870 -0.169 0.000 1.188 35 L CA -0.448 54.273 54.840 -0.199 0.000 0.821 35 L CB 0.638 42.499 42.059 -0.330 0.000 1.102 35 L HN 0.139 nan 8.230 nan 0.000 0.470 36 T N -1.292 113.191 114.554 -0.120 0.000 2.860 36 T HA 0.132 4.482 4.350 0.000 0.000 0.299 36 T C -1.834 172.803 174.700 -0.105 0.000 1.045 36 T CA -1.460 60.587 62.100 -0.089 0.000 1.071 36 T CB 0.849 69.681 68.868 -0.059 0.000 0.985 36 T HN 0.385 nan 8.240 nan 0.000 0.537 37 P HA -0.121 nan 4.420 nan 0.000 0.217 37 P C 1.435 178.702 177.300 -0.055 0.000 1.148 37 P CA 1.014 64.076 63.100 -0.063 0.000 0.828 37 P CB 0.095 31.775 31.700 -0.034 0.000 0.783 38 E N -0.067 120.105 120.200 -0.046 0.000 2.106 38 E HA -0.188 4.162 4.350 0.000 0.000 0.192 38 E C 2.023 178.599 176.600 -0.040 0.000 0.984 38 E CA 1.479 57.859 56.400 -0.034 0.000 0.806 38 E CB -0.679 29.005 29.700 -0.026 0.000 0.750 38 E HN 0.261 nan 8.360 nan 0.000 0.458 39 Q N -0.063 119.699 119.800 -0.063 0.000 2.083 39 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 39 Q C 2.138 178.091 176.000 -0.080 0.000 0.969 39 Q CA 1.461 57.222 55.803 -0.069 0.000 0.838 39 Q CB -0.053 28.629 28.738 -0.093 0.000 0.900 39 Q HN 0.162 nan 8.270 nan 0.000 0.436 40 K N 0.441 120.759 120.400 -0.136 0.000 2.103 40 K HA -0.172 4.148 4.320 0.000 0.000 0.207 40 K C 2.107 178.699 176.600 -0.014 0.000 1.048 40 K CA 1.005 57.218 56.287 -0.124 0.000 0.930 40 K CB -0.121 32.258 32.500 -0.201 0.000 0.716 40 K HN 0.074 nan 8.250 nan 0.000 0.444 41 R N 1.143 121.633 120.500 -0.017 0.000 2.073 41 R HA -0.098 4.242 4.340 0.000 0.000 0.234 41 R C 2.200 178.511 176.300 0.019 0.000 1.134 41 R CA 1.197 57.302 56.100 0.008 0.000 0.952 41 R CB -0.229 30.072 30.300 0.002 0.000 0.850 41 R HN 0.141 nan 8.270 nan 0.000 0.433 42 L N 0.411 121.640 121.223 0.011 0.000 2.046 42 L HA -0.196 4.144 4.340 0.000 0.000 0.208 42 L C 2.424 179.317 176.870 0.038 0.000 1.077 42 L CA 1.215 56.067 54.840 0.021 0.000 0.747 42 L CB -0.331 41.736 42.059 0.013 0.000 0.896 42 L HN 0.262 nan 8.230 nan 0.000 0.432 43 I N -0.707 119.890 120.570 0.044 0.000 2.226 43 I HA -0.298 3.873 4.170 0.000 0.000 0.245 43 I C 2.864 179.022 176.117 0.069 0.000 1.100 43 I CA 1.157 62.499 61.300 0.070 0.000 1.374 43 I CB -0.333 37.734 38.000 0.110 0.000 1.057 43 I HN 0.246 nan 8.210 nan 0.000 0.413 44 R N 1.093 121.633 120.500 0.067 0.000 2.075 44 R HA -0.159 4.181 4.340 0.000 0.000 0.232 44 R C 2.405 178.739 176.300 0.057 0.000 1.126 44 R CA 1.545 57.682 56.100 0.061 0.000 0.963 44 R CB -0.228 30.108 30.300 0.061 0.000 0.858 44 R HN 0.346 nan 8.270 nan 0.000 0.435 45 A N 1.091 123.941 122.820 0.051 0.000 1.908 45 A HA -0.155 4.165 4.320 0.000 0.000 0.218 45 A C 2.140 179.758 177.584 0.057 0.000 1.181 45 A CA 1.364 53.431 52.037 0.051 0.000 0.627 45 A CB -0.478 18.545 19.000 0.038 0.000 0.818 45 A HN 0.341 nan 8.150 nan 0.000 0.445 46 I N -0.559 120.045 120.570 0.056 0.000 2.179 46 I HA -0.209 3.961 4.170 0.000 0.000 0.242 46 I C 2.349 178.505 176.117 0.065 0.000 1.088 46 I CA 1.168 62.505 61.300 0.062 0.000 1.357 46 I CB -0.335 37.709 38.000 0.073 0.000 1.051 46 I HN 0.154 nan 8.210 nan 0.000 0.409 47 V N 0.922 120.871 119.914 0.059 0.000 2.332 47 V HA -0.299 3.822 4.120 0.000 0.000 0.248 47 V C 2.423 178.544 176.094 0.045 0.000 1.055 47 V CA 1.818 64.146 62.300 0.047 0.000 1.038 47 V CB -0.722 31.122 31.823 0.035 0.000 0.651 47 V HN 0.388 nan 8.190 nan 0.000 0.450 48 K N -0.263 120.175 120.400 0.063 0.000 2.057 48 K HA -0.154 4.166 4.320 0.000 0.000 0.207 48 K C 2.243 178.931 176.600 0.148 0.000 1.049 48 K CA 1.905 58.250 56.287 0.097 0.000 0.931 48 K CB -0.473 32.101 32.500 0.123 0.000 0.714 48 K HN 0.483 nan 8.250 nan 0.000 0.440 49 T N 2.116 116.741 114.554 0.120 0.000 2.746 49 T HA -0.103 4.247 4.350 0.000 0.000 0.267 49 T C 1.881 176.642 174.700 0.101 0.000 1.039 49 T CA 1.028 63.199 62.100 0.118 0.000 1.142 49 T CB -0.176 68.738 68.868 0.076 0.000 0.866 49 T HN 0.111 nan 8.240 nan 0.000 0.444 50 L N 0.146 121.412 121.223 0.071 0.000 2.083 50 L HA -0.018 4.322 4.340 0.000 0.000 0.209 50 L C 2.434 179.322 176.870 0.029 0.000 1.083 50 L CA 1.081 55.953 54.840 0.054 0.000 0.752 50 L CB -0.556 41.535 42.059 0.052 0.000 0.899 50 L HN 0.270 nan 8.230 nan 0.000 0.433 51 I N -1.063 119.504 120.570 -0.005 0.000 2.226 51 I HA -0.304 3.866 4.170 0.000 0.000 0.245 51 I C 2.465 178.500 176.117 -0.136 0.000 1.100 51 I CA 1.143 62.386 61.300 -0.095 0.000 1.374 51 I CB -0.364 37.529 38.000 -0.179 0.000 1.057 51 I HN 0.332 nan 8.210 nan 0.000 0.413 52 H N 0.516 119.600 119.070 0.024 0.000 2.512 52 H HA 0.163 4.720 4.556 0.000 0.000 0.279 52 H C 0.202 175.543 175.328 0.021 0.000 0.999 52 H CA 0.675 56.735 56.048 0.020 0.000 1.283 52 H CB 0.165 29.938 29.762 0.018 0.000 1.421 52 H HN 0.341 nan 8.280 nan 0.000 0.554 53 N N 1.051 119.826 118.700 0.124 0.000 2.791 53 N HA 0.127 4.868 4.740 0.000 0.000 0.265 53 N C -2.342 173.203 175.510 0.059 0.000 1.580 53 N CA -1.160 51.939 53.050 0.083 0.000 0.809 53 N CB 1.542 40.075 38.487 0.076 0.000 1.178 53 N HN 0.114 nan 8.380 nan 0.000 0.499 54 P HA -0.130 nan 4.420 nan 0.000 0.234 54 P C 1.649 178.974 177.300 0.042 0.000 1.167 54 P CA 0.896 64.019 63.100 0.037 0.000 0.763 54 P CB 0.339 32.055 31.700 0.026 0.000 0.835 55 Q N -0.026 119.801 119.800 0.045 0.000 2.378 55 Q HA -0.055 4.285 4.340 0.000 0.000 0.205 55 Q C 1.639 177.671 176.000 0.054 0.000 0.954 55 Q CA 1.084 56.916 55.803 0.047 0.000 0.901 55 Q CB -1.161 27.606 28.738 0.048 0.000 0.981 55 Q HN 0.309 nan 8.270 nan 0.000 0.483 56 L N 0.341 121.599 121.223 0.057 0.000 2.275 56 L HA -0.078 4.262 4.340 0.000 0.000 0.215 56 L C 2.368 179.280 176.870 0.069 0.000 1.119 56 L CA 0.504 55.381 54.840 0.062 0.000 0.790 56 L CB -0.448 41.647 42.059 0.060 0.000 0.919 56 L HN 0.149 nan 8.230 nan 0.000 0.443 57 L N -0.453 120.809 121.223 0.064 0.000 2.093 57 L HA -0.192 4.148 4.340 0.000 0.000 0.208 57 L C 1.966 178.878 176.870 0.070 0.000 1.085 57 L CA 1.023 55.905 54.840 0.069 0.000 0.755 57 L CB -0.474 41.617 42.059 0.053 0.000 0.904 57 L HN 0.255 nan 8.230 nan 0.000 0.435 58 D N -0.117 120.318 120.400 0.059 0.000 2.317 58 D HA -0.112 4.528 4.640 0.000 0.000 0.211 58 D C 1.574 177.912 176.300 0.063 0.000 0.966 58 D CA 0.854 54.887 54.000 0.055 0.000 0.876 58 D CB 0.112 40.938 40.800 0.043 0.000 0.927 58 D HN 0.448 nan 8.370 nan 0.000 0.519 59 E N -0.259 119.982 120.200 0.068 0.000 2.474 59 E HA 0.112 4.463 4.350 0.000 0.000 0.195 59 E C 1.570 178.247 176.600 0.129 0.000 1.039 59 E CA -0.131 56.314 56.400 0.075 0.000 0.881 59 E CB 0.507 30.235 29.700 0.047 0.000 0.970 59 E HN -0.031 nan 8.360 nan 0.000 0.486 60 S N 0.469 116.248 115.700 0.131 0.000 2.371 60 S HA -0.147 4.324 4.470 0.000 0.000 0.224 60 S C 2.022 176.760 174.600 0.230 0.000 1.029 60 S CA 0.839 59.144 58.200 0.175 0.000 0.978 60 S CB -0.126 63.201 63.200 0.211 0.000 0.833 60 S HN 0.197 nan 8.310 nan 0.000 0.466 61 S N 0.316 116.130 115.700 0.189 0.000 2.374 61 S HA -0.211 4.259 4.470 0.000 0.000 0.227 61 S C 1.689 176.385 174.600 0.160 0.000 1.037 61 S CA 1.545 59.845 58.200 0.167 0.000 1.024 61 S CB -0.500 62.774 63.200 0.123 0.000 0.861 61 S HN 0.648 nan 8.310 nan 0.000 0.456 62 Y N 1.299 121.625 120.300 0.043 0.000 2.200 62 Y HA -0.010 4.540 4.550 0.000 0.000 0.290 62 Y C 2.105 177.998 175.900 -0.011 0.000 1.137 62 Y CA 1.783 59.890 58.100 0.012 0.000 1.163 62 Y CB -0.481 37.970 38.460 -0.014 0.000 0.988 62 Y HN 0.310 nan 8.280 nan 0.000 0.518 63 L N -1.036 120.214 121.223 0.044 0.000 2.017 63 L HA -0.260 4.080 4.340 0.000 0.000 0.208 63 L C 1.831 178.528 176.870 -0.288 0.000 1.073 63 L CA 1.674 56.424 54.840 -0.150 0.000 0.745 63 L CB -0.507 41.435 42.059 -0.195 0.000 0.894 63 L HN 0.244 nan 8.230 nan 0.000 0.432 64 Y N -0.512 119.760 120.300 -0.045 0.000 2.457 64 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 64 Y C 2.586 178.436 175.900 -0.084 0.000 1.125 64 Y CA 0.723 58.792 58.100 -0.052 0.000 1.254 64 Y CB -0.133 38.313 38.460 -0.023 0.000 1.012 64 Y HN 0.087 nan 8.280 nan 0.000 0.555 65 R N -0.841 119.657 120.500 -0.003 0.000 2.119 65 R HA -0.083 4.258 4.340 0.000 0.000 0.222 65 R C 2.010 178.203 176.300 -0.177 0.000 1.088 65 R CA 0.823 56.875 56.100 -0.080 0.000 0.984 65 R CB -0.418 29.829 30.300 -0.087 0.000 0.884 65 R HN 0.254 nan 8.270 nan 0.000 0.447 66 L N 1.196 122.229 121.223 -0.317 0.000 2.017 66 L HA -0.136 4.204 4.340 0.000 0.000 0.208 66 L C 1.835 178.606 176.870 -0.165 0.000 1.073 66 L CA 1.743 56.392 54.840 -0.318 0.000 0.745 66 L CB -0.448 41.357 42.059 -0.424 0.000 0.894 66 L HN 0.107 nan 8.230 nan 0.000 0.432 67 L N -0.523 120.620 121.223 -0.132 0.000 2.046 67 L HA -0.154 4.187 4.340 0.000 0.000 0.208 67 L C 2.697 179.545 176.870 -0.038 0.000 1.077 67 L CA 1.132 55.929 54.840 -0.073 0.000 0.747 67 L CB -1.031 40.997 42.059 -0.051 0.000 0.896 67 L HN 0.391 nan 8.230 nan 0.000 0.432 68 A N -0.465 122.342 122.820 -0.022 0.000 1.902 68 A HA -0.190 4.130 4.320 0.000 0.000 0.217 68 A C 2.515 180.075 177.584 -0.041 0.000 1.181 68 A CA 2.160 54.186 52.037 -0.018 0.000 0.623 68 A CB -0.560 18.435 19.000 -0.007 0.000 0.818 68 A HN 0.386 nan 8.150 nan 0.000 0.443 69 S N -0.347 115.316 115.700 -0.062 0.000 2.368 69 S HA -0.083 4.387 4.470 0.000 0.000 0.224 69 S C 1.984 176.550 174.600 -0.057 0.000 1.029 69 S CA 1.093 59.254 58.200 -0.065 0.000 0.988 69 S CB -0.182 62.971 63.200 -0.078 0.000 0.838 69 S HN 0.438 nan 8.310 nan 0.000 0.462 70 K N 1.667 122.029 120.400 -0.063 0.000 2.211 70 K HA 0.071 4.391 4.320 0.000 0.000 0.204 70 K C 2.122 178.685 176.600 -0.062 0.000 1.047 70 K CA 1.025 57.273 56.287 -0.066 0.000 0.935 70 K CB -0.512 31.946 32.500 -0.070 0.000 0.728 70 K HN 0.368 nan 8.250 nan 0.000 0.452 71 A N 0.850 123.641 122.820 -0.048 0.000 1.929 71 A HA -0.067 4.253 4.320 0.000 0.000 0.216 71 A C 2.174 179.736 177.584 -0.038 0.000 1.176 71 A CA 0.888 52.901 52.037 -0.039 0.000 0.628 71 A CB -0.328 18.655 19.000 -0.027 0.000 0.816 71 A HN 0.189 nan 8.150 nan 0.000 0.444 72 I N -1.452 119.095 120.570 -0.039 0.000 2.315 72 I HA -0.053 4.117 4.170 0.000 0.000 0.248 72 I C 1.065 177.167 176.117 -0.026 0.000 1.117 72 I CA 1.084 62.364 61.300 -0.034 0.000 1.404 72 I CB 0.066 38.040 38.000 -0.044 0.000 1.071 72 I HN 0.316 nan 8.210 nan 0.000 0.419 73 S N -1.324 114.356 115.700 -0.033 0.000 2.537 73 S HA 0.133 4.603 4.470 0.000 0.000 0.271 73 S C 0.210 174.744 174.600 -0.109 0.000 1.148 73 S CA -0.705 57.478 58.200 -0.028 0.000 0.868 73 S CB 1.673 64.912 63.200 0.064 0.000 1.115 73 S HN 0.255 nan 8.310 nan 0.000 0.461 74 Q N 1.874 121.509 119.800 -0.274 0.000 2.224 74 Q HA 0.025 4.365 4.340 0.000 0.000 0.203 74 Q C -0.695 175.018 176.000 -0.478 0.000 0.970 74 Q CA 1.321 56.833 55.803 -0.485 0.000 0.865 74 Q CB -0.064 28.188 28.738 -0.811 0.000 0.922 74 Q HN 0.687 nan 8.270 nan 0.000 0.445 75 F N 1.461 121.441 119.950 0.049 0.000 2.334 75 F HA 0.369 4.897 4.527 0.000 0.000 0.365 75 F C -0.677 175.200 175.800 0.129 0.000 1.124 75 F CA -0.905 57.144 58.000 0.082 0.000 1.166 75 F CB 0.997 40.057 39.000 0.100 0.000 1.355 75 F HN -0.250 nan 8.300 nan 0.000 0.532 76 V N 1.872 121.918 119.914 0.220 0.000 2.823 76 V HA 0.312 4.432 4.120 0.000 0.000 0.312 76 V C -0.505 175.703 176.094 0.189 0.000 1.072 76 V CA -1.187 61.222 62.300 0.183 0.000 0.937 76 V CB 2.193 34.054 31.823 0.062 0.000 1.013 76 V HN 0.774 nan 8.190 nan 0.000 0.430 77 C N 6.096 125.527 119.300 0.217 0.000 2.347 77 C HA 0.457 4.917 4.460 0.000 0.000 0.353 77 C C -0.844 174.247 174.990 0.168 0.000 1.273 77 C CA -1.339 57.805 59.018 0.209 0.000 1.861 77 C CB 0.940 28.864 27.740 0.307 0.000 2.420 77 C HN 0.825 nan 8.230 nan 0.000 0.542 78 P HA -0.076 nan 4.420 nan 0.000 0.218 78 P C 1.360 178.805 177.300 0.242 0.000 1.149 78 P CA 1.409 64.624 63.100 0.193 0.000 0.817 78 P CB 0.063 31.852 31.700 0.148 0.000 0.785 79 L N -0.804 120.531 121.223 0.186 0.000 2.095 79 L HA -0.079 4.261 4.340 0.000 0.000 0.204 79 L C 2.416 179.405 176.870 0.199 0.000 1.080 79 L CA 1.636 56.581 54.840 0.175 0.000 0.759 79 L CB -0.946 41.187 42.059 0.123 0.000 0.914 79 L HN 0.164 nan 8.230 nan 0.000 0.439 80 C N -2.809 116.614 119.300 0.205 0.000 3.065 80 C HA 0.402 4.862 4.460 0.000 0.000 0.285 80 C C 1.417 176.469 174.990 0.104 0.000 1.257 80 C CA -0.717 58.403 59.018 0.169 0.000 1.691 80 C CB -0.238 27.621 27.740 0.198 0.000 2.089 80 C HN 0.496 nan 8.230 nan 0.000 0.630 81 L N 0.659 121.937 121.223 0.091 0.000 3.865 81 L HA -0.175 4.165 4.340 0.000 0.000 0.408 81 L C 0.130 176.982 176.870 -0.029 0.000 1.209 81 L CA 1.212 56.049 54.840 -0.006 0.000 0.940 81 L CB -1.782 40.217 42.059 -0.101 0.000 1.971 81 L HN 0.843 nan 8.230 nan 0.000 0.899 82 M N -0.071 119.519 119.600 -0.016 0.000 2.294 82 M HA 0.717 5.197 4.480 0.000 0.000 0.335 82 M C -2.591 173.587 176.300 -0.204 0.000 1.079 82 M CA -1.881 53.331 55.300 -0.146 0.000 0.982 82 M CB 2.179 34.645 32.600 -0.224 0.000 1.651 82 M HN -0.265 nan 8.290 nan 0.000 0.437 83 P HA 0.392 nan 4.420 nan 0.000 0.275 83 P C -1.613 175.460 177.300 -0.378 0.000 1.228 83 P CA 0.175 63.189 63.100 -0.143 0.000 0.786 83 P CB 0.398 32.039 31.700 -0.099 0.000 0.927 84 F N -0.492 119.489 119.950 0.053 0.000 2.593 84 F HA 0.236 4.763 4.527 0.001 0.000 0.320 84 F C 1.927 177.789 175.800 0.104 0.000 1.060 84 F CA -0.290 57.734 58.000 0.041 0.000 0.940 84 F CB 1.496 40.501 39.000 0.008 0.000 1.268 84 F HN 0.248 nan 8.300 nan 0.000 0.475 85 S N -0.106 115.733 115.700 0.231 0.000 2.382 85 S HA -0.019 4.452 4.470 0.000 0.000 0.228 85 S C 0.501 175.172 174.600 0.117 0.000 1.027 85 S CA 1.035 59.325 58.200 0.149 0.000 0.991 85 S CB -0.488 62.762 63.200 0.084 0.000 0.823 85 S HN 0.669 nan 8.310 nan 0.000 0.469 86 S N -0.063 115.582 115.700 -0.091 0.000 2.671 86 S HA 0.581 5.051 4.470 0.000 0.000 0.277 86 S C 0.745 174.721 174.600 -1.039 0.000 1.165 86 S CA -0.167 57.648 58.200 -0.641 0.000 0.822 86 S CB 1.163 64.159 63.200 -0.339 0.000 1.150 86 S HN 0.389 nan 8.310 nan 0.000 0.479 87 S N 0.143 114.960 115.700 -1.473 0.000 2.402 87 S HA -0.078 4.392 4.470 0.000 0.000 0.229 87 S C 1.706 176.099 174.600 -0.345 0.000 1.021 87 S CA 1.164 58.906 58.200 -0.765 0.000 0.974 87 S CB -0.975 61.962 63.200 -0.438 0.000 0.800 87 S HN 0.642 nan 8.310 nan 0.000 0.484 88 V N 3.087 122.824 119.914 -0.295 0.000 2.343 88 V HA -0.150 3.971 4.120 0.000 0.000 0.247 88 V C 3.137 179.145 176.094 -0.144 0.000 1.051 88 V CA 2.001 64.202 62.300 -0.164 0.000 1.036 88 V CB -1.199 30.551 31.823 -0.121 0.000 0.654 88 V HN 0.809 nan 8.190 nan 0.000 0.451 89 S N 0.196 115.803 115.700 -0.155 0.000 2.428 89 S HA -0.112 4.358 4.470 0.000 0.000 0.230 89 S C 1.911 176.305 174.600 -0.343 0.000 1.014 89 S CA 1.305 59.431 58.200 -0.124 0.000 0.957 89 S CB -0.452 62.759 63.200 0.019 0.000 0.784 89 S HN 0.412 nan 8.310 nan 0.000 0.499 90 L N 2.874 123.877 121.223 -0.366 0.000 2.027 90 L HA 0.023 4.364 4.340 0.000 0.000 0.206 90 L C 2.314 178.982 176.870 -0.337 0.000 1.074 90 L CA 2.160 56.688 54.840 -0.521 0.000 0.745 90 L CB -0.657 41.318 42.059 -0.141 0.000 0.898 90 L HN 0.515 nan 8.230 nan 0.000 0.433 91 K N -1.091 119.195 120.400 -0.191 0.000 2.400 91 K HA -0.126 4.194 4.320 0.000 0.000 0.194 91 K C 1.939 178.485 176.600 -0.089 0.000 1.033 91 K CA 0.890 57.103 56.287 -0.122 0.000 1.021 91 K CB -0.340 32.109 32.500 -0.084 0.000 0.808 91 K HN 0.551 nan 8.250 nan 0.000 0.505 92 Q N 0.960 120.719 119.800 -0.068 0.000 2.119 92 Q HA -0.250 4.090 4.340 0.000 0.000 0.201 92 Q C 2.023 178.057 176.000 0.056 0.000 0.972 92 Q CA 1.745 57.587 55.803 0.066 0.000 0.847 92 Q CB -0.184 28.574 28.738 0.034 0.000 0.903 92 Q HN 0.669 nan 8.270 nan 0.000 0.433 93 H N 0.047 118.980 119.070 -0.228 0.000 2.326 93 H HA -0.055 4.502 4.556 0.001 0.000 0.301 93 H C 1.791 177.011 175.328 -0.180 0.000 1.081 93 H CA 2.070 57.972 56.048 -0.245 0.000 1.334 93 H CB -0.162 29.230 29.762 -0.615 0.000 1.385 93 H HN 0.286 nan 8.280 nan 0.000 0.504 94 I N -0.028 120.372 120.570 -0.283 0.000 2.252 94 I HA -0.221 3.949 4.170 0.000 0.000 0.245 94 I C 2.805 178.744 176.117 -0.296 0.000 1.102 94 I CA 1.425 62.550 61.300 -0.293 0.000 1.385 94 I CB -0.283 37.636 38.000 -0.135 0.000 1.064 94 I HN 0.282 nan 8.210 nan 0.000 0.414 95 R N 0.107 120.446 120.500 -0.268 0.000 2.075 95 R HA -0.177 4.163 4.340 0.000 0.000 0.232 95 R C 1.861 177.844 176.300 -0.528 0.000 1.126 95 R CA 1.866 57.714 56.100 -0.420 0.000 0.963 95 R CB -0.064 29.916 30.300 -0.533 0.000 0.858 95 R HN 0.297 nan 8.270 nan 0.000 0.435 96 Y N -2.080 118.124 120.300 -0.160 0.000 2.483 96 Y HA 0.247 4.797 4.550 0.000 0.000 0.258 96 Y C 1.701 177.487 175.900 -0.191 0.000 1.083 96 Y CA 0.502 58.537 58.100 -0.109 0.000 1.283 96 Y CB 0.925 39.354 38.460 -0.052 0.000 1.178 96 Y HN 0.012 nan 8.280 nan 0.000 0.515 97 T N -1.585 112.824 114.554 -0.241 0.000 2.955 97 T HA 0.051 4.401 4.350 0.000 0.000 0.251 97 T C 0.193 174.448 174.700 -0.741 0.000 1.002 97 T CA 0.047 61.940 62.100 -0.346 0.000 0.970 97 T CB 0.258 69.101 68.868 -0.042 0.000 1.091 97 T HN -0.123 nan 8.240 nan 0.000 0.495 98 E N 2.145 121.822 120.200 -0.872 0.000 2.105 98 E HA 0.115 4.466 4.350 0.000 0.000 0.285 98 E C 0.000 176.297 176.600 -0.506 0.000 1.055 98 E CA -0.112 55.907 56.400 -0.635 0.000 0.843 98 E CB 0.085 29.463 29.700 -0.537 0.000 1.067 98 E HN 0.285 nan 8.360 nan 0.000 0.398 99 H N 2.403 121.452 119.070 -0.034 0.000 2.784 99 H HA 0.132 4.688 4.556 0.000 0.000 0.273 99 H C 0.007 175.348 175.328 0.021 0.000 1.112 99 H CA -0.068 55.976 56.048 -0.007 0.000 1.162 99 H CB 0.552 30.318 29.762 0.007 0.000 1.586 99 H HN 0.361 nan 8.280 nan 0.000 0.548 100 T N 1.601 116.222 114.554 0.112 0.000 2.901 100 T HA 0.049 4.399 4.350 0.000 0.000 0.301 100 T C 1.234 175.997 174.700 0.106 0.000 1.012 100 T CA -0.137 62.028 62.100 0.108 0.000 1.135 100 T CB 0.579 69.508 68.868 0.103 0.000 0.936 100 T HN 0.143 nan 8.240 nan 0.000 0.539 101 K N 3.263 123.735 120.400 0.120 0.000 2.354 101 K HA 0.189 4.510 4.320 0.000 0.000 0.194 101 K C 0.224 176.967 176.600 0.237 0.000 1.038 101 K CA 0.183 56.571 56.287 0.167 0.000 1.052 101 K CB 0.487 33.068 32.500 0.135 0.000 0.861 101 K HN 0.419 nan 8.250 nan 0.000 0.535 102 V N 1.831 121.839 119.914 0.158 0.000 2.481 102 V HA 0.137 4.257 4.120 0.000 0.000 0.286 102 V C 0.412 176.598 176.094 0.155 0.000 1.042 102 V CA -1.395 60.988 62.300 0.140 0.000 0.928 102 V CB 1.683 33.547 31.823 0.068 0.000 0.986 102 V HN 0.211 nan 8.190 nan 0.000 0.462 103 C N 8.299 127.712 119.300 0.188 0.000 2.566 103 C HA 0.317 4.777 4.460 0.000 0.000 0.393 103 C C -0.118 174.868 174.990 -0.007 0.000 1.309 103 C CA -1.243 57.861 59.018 0.144 0.000 1.801 103 C CB 0.251 28.178 27.740 0.312 0.000 2.493 103 C HN 0.848 nan 8.230 nan 0.000 0.575 104 P HA -0.090 nan 4.420 nan 0.000 0.228 104 P C 1.248 178.366 177.300 -0.303 0.000 1.151 104 P CA 1.311 64.353 63.100 -0.097 0.000 0.770 104 P CB 0.096 31.828 31.700 0.054 0.000 0.786 105 V N 0.418 120.017 119.914 -0.525 0.000 2.391 105 V HA -0.090 4.030 4.120 0.000 0.000 0.237 105 V C 2.905 178.850 176.094 -0.248 0.000 1.046 105 V CA 1.943 63.885 62.300 -0.596 0.000 1.053 105 V CB -1.187 29.989 31.823 -1.079 0.000 0.704 105 V HN 0.268 nan 8.190 nan 0.000 0.475 106 C N -1.631 117.590 119.300 -0.132 0.000 2.912 106 C HA 0.361 4.822 4.460 0.000 0.000 0.274 106 C C 1.250 176.271 174.990 0.052 0.000 1.248 106 C CA -0.547 58.518 59.018 0.078 0.000 1.694 106 C CB -0.317 27.621 27.740 0.329 0.000 2.024 106 C HN 0.589 nan 8.230 nan 0.000 0.605 107 K N 0.100 120.515 120.400 0.024 0.000 3.339 107 K HA -0.156 4.164 4.320 0.000 0.000 0.299 107 K C -0.443 176.132 176.600 -0.042 0.000 1.270 107 K CA 0.999 57.287 56.287 0.001 0.000 0.875 107 K CB -1.919 30.580 32.500 -0.001 0.000 1.298 107 K HN 0.720 nan 8.250 nan 0.000 0.485 108 K N 1.211 121.566 120.400 -0.076 0.000 2.144 108 K HA 0.282 4.602 4.320 0.000 0.000 0.270 108 K C 0.318 176.637 176.600 -0.467 0.000 1.005 108 K CA -0.296 55.823 56.287 -0.280 0.000 0.932 108 K CB 1.231 33.516 32.500 -0.358 0.000 1.021 108 K HN 0.119 nan 8.250 nan 0.000 0.462 109 E N 1.545 121.375 120.200 -0.615 0.000 2.222 109 E HA 0.467 4.817 4.350 0.000 0.000 0.267 109 E C -1.156 174.910 176.600 -0.889 0.000 0.963 109 E CA -0.656 55.444 56.400 -0.500 0.000 0.837 109 E CB 0.830 30.397 29.700 -0.221 0.000 1.183 109 E HN 0.266 nan 8.360 nan 0.000 0.403 110 F N -0.802 119.117 119.950 -0.052 0.000 2.664 110 F HA 0.237 4.763 4.527 -0.001 0.000 0.317 110 F C 1.247 177.036 175.800 -0.020 0.000 1.108 110 F CA -0.703 57.273 58.000 -0.040 0.000 0.957 110 F CB 1.575 40.552 39.000 -0.039 0.000 1.365 110 F HN 0.375 nan 8.300 nan 0.000 0.475 111 T N -0.447 114.225 114.554 0.197 0.000 2.732 111 T HA -0.023 4.327 4.350 0.000 0.000 0.261 111 T C 0.597 175.354 174.700 0.096 0.000 1.040 111 T CA 1.506 63.669 62.100 0.105 0.000 1.145 111 T CB -0.197 68.718 68.868 0.078 0.000 0.866 111 T HN 0.553 nan 8.240 nan 0.000 0.427 112 S N 0.683 116.444 115.700 0.100 0.000 2.607 112 S HA 0.426 4.896 4.470 0.000 0.000 0.303 112 S C 1.218 175.841 174.600 0.039 0.000 1.086 112 S CA -0.228 58.005 58.200 0.055 0.000 0.995 112 S CB 1.629 64.841 63.200 0.020 0.000 1.084 112 S HN 0.343 nan 8.310 nan 0.000 0.507 113 T N -1.927 112.639 114.554 0.020 0.000 2.995 113 T HA -0.046 4.305 4.350 0.000 0.000 0.269 113 T C 0.821 175.477 174.700 -0.074 0.000 1.091 113 T CA 1.073 63.165 62.100 -0.012 0.000 1.128 113 T CB -0.602 68.264 68.868 -0.003 0.000 0.891 113 T HN 0.574 nan 8.240 nan 0.000 0.492 114 D N 1.412 121.769 120.400 -0.072 0.000 2.178 114 D HA -0.018 4.622 4.640 0.000 0.000 0.202 114 D C 2.316 178.537 176.300 -0.132 0.000 0.974 114 D CA 1.097 55.043 54.000 -0.090 0.000 0.841 114 D CB -0.085 40.674 40.800 -0.069 0.000 0.953 114 D HN 0.447 nan 8.370 nan 0.000 0.478 115 S N 0.729 116.337 115.700 -0.153 0.000 2.402 115 S HA -0.071 4.399 4.470 0.000 0.000 0.229 115 S C 2.139 176.309 174.600 -0.716 0.000 1.021 115 S CA 0.846 58.884 58.200 -0.269 0.000 0.974 115 S CB 0.006 63.149 63.200 -0.095 0.000 0.800 115 S HN 0.319 nan 8.310 nan 0.000 0.484 116 A N 1.557 123.962 122.820 -0.691 0.000 1.933 116 A HA 0.030 4.350 4.320 0.000 0.000 0.218 116 A C 2.092 179.490 177.584 -0.310 0.000 1.175 116 A CA 0.978 52.581 52.037 -0.725 0.000 0.628 116 A CB -0.643 18.233 19.000 -0.207 0.000 0.814 116 A HN 0.429 nan 8.150 nan 0.000 0.444 117 L N -0.440 120.669 121.223 -0.190 0.000 1.994 117 L HA -0.194 4.146 4.340 0.000 0.000 0.208 117 L C 2.187 179.006 176.870 -0.084 0.000 1.071 117 L CA 1.654 56.439 54.840 -0.092 0.000 0.745 117 L CB -0.741 41.276 42.059 -0.071 0.000 0.892 117 L HN 0.331 nan 8.230 nan 0.000 0.431 118 D N -1.227 119.106 120.400 -0.111 0.000 2.149 118 D HA -0.252 4.388 4.640 0.000 0.000 0.198 118 D C 1.903 178.170 176.300 -0.055 0.000 0.990 118 D CA 1.586 55.542 54.000 -0.075 0.000 0.839 118 D CB -0.331 40.427 40.800 -0.070 0.000 0.948 118 D HN 0.465 nan 8.370 nan 0.000 0.460 119 H N 0.579 119.527 119.070 -0.202 0.000 2.321 119 H HA -0.049 4.507 4.556 0.000 0.000 0.300 119 H C 1.854 177.204 175.328 0.036 0.000 1.087 119 H CA 1.549 57.536 56.048 -0.101 0.000 1.319 119 H CB -0.206 29.434 29.762 -0.203 0.000 1.379 119 H HN -0.080 nan 8.280 nan 0.000 0.501 120 V N -0.358 119.530 119.914 -0.043 0.000 2.720 120 V HA -0.250 3.870 4.120 0.000 0.000 0.256 120 V C 2.858 178.947 176.094 -0.009 0.000 1.082 120 V CA 1.460 63.763 62.300 0.005 0.000 1.101 120 V CB -0.727 31.116 31.823 0.033 0.000 0.693 120 V HN 0.766 nan 8.190 nan 0.000 0.479 121 c N -0.208 118.370 118.600 -0.038 0.000 2.505 121 c HA -0.001 4.570 4.570 0.000 0.000 0.279 121 c C 2.765 176.817 174.090 -0.063 0.000 1.316 121 c CA 0.717 57.028 56.329 -0.030 0.000 1.720 121 c CB -0.621 41.876 42.510 -0.022 0.000 2.050 121 c HN 0.524 nan 8.230 nan 0.000 0.493 122 K N 0.218 120.562 120.400 -0.092 0.000 2.062 122 K HA -0.044 4.276 4.320 0.000 0.000 0.205 122 K C 1.820 178.325 176.600 -0.159 0.000 1.051 122 K CA 1.295 57.524 56.287 -0.096 0.000 0.941 122 K CB -0.040 32.422 32.500 -0.063 0.000 0.719 122 K HN 0.428 nan 8.250 nan 0.000 0.440 123 K N -0.868 119.349 120.400 -0.304 0.000 2.374 123 K HA 0.106 4.426 4.320 0.000 0.000 0.202 123 K C 0.749 176.920 176.600 -0.715 0.000 1.040 123 K CA 0.104 56.111 56.287 -0.467 0.000 1.085 123 K CB 0.713 32.900 32.500 -0.521 0.000 0.873 123 K HN 0.168 nan 8.250 nan 0.000 0.539 124 H N -1.099 117.849 119.070 -0.203 0.000 3.360 124 H HA 0.169 4.726 4.556 0.000 0.000 0.262 124 H C -0.171 175.115 175.328 -0.071 0.000 1.149 124 H CA -0.028 55.941 56.048 -0.131 0.000 1.181 124 H CB 0.697 30.362 29.762 -0.162 0.000 1.564 124 H HN 0.161 nan 8.280 nan 0.000 0.565 125 N N 0.793 119.495 118.700 0.005 0.000 2.747 125 N HA -0.154 4.586 4.740 0.000 0.000 0.249 125 N C -0.923 174.607 175.510 0.033 0.000 1.107 125 N CA 0.157 53.210 53.050 0.005 0.000 0.707 125 N CB -0.774 37.711 38.487 -0.003 0.000 1.054 125 N HN 0.259 nan 8.380 nan 0.000 0.555 126 I N 0.931 121.533 120.570 0.055 0.000 2.359 126 I HA 0.338 4.509 4.170 0.000 0.000 0.284 126 I C -0.134 176.013 176.117 0.051 0.000 1.018 126 I CA -0.607 60.734 61.300 0.068 0.000 1.173 126 I CB 1.047 39.122 38.000 0.126 0.000 1.326 126 I HN 0.073 nan 8.210 nan 0.000 0.462 127 c N 5.757 124.379 118.600 0.037 0.000 2.634 127 c HA 0.813 5.384 4.570 0.000 0.000 0.313 127 c C -0.011 174.098 174.090 0.033 0.000 1.198 127 c CA -0.723 55.621 56.329 0.026 0.000 1.605 127 c CB 1.799 44.316 42.510 0.012 0.000 2.196 127 c HN 0.599 nan 8.230 nan 0.000 0.486 128 V N 0.002 119.935 119.914 0.032 0.000 2.971 128 V HA 0.736 4.856 4.120 0.000 0.000 0.309 128 V C -0.059 176.052 176.094 0.028 0.000 1.130 128 V CA -0.273 62.053 62.300 0.043 0.000 0.964 128 V CB 1.357 33.217 31.823 0.061 0.000 1.029 128 V HN 0.824 nan 8.190 nan 0.000 0.427 129 S N 0.000 115.722 115.700 0.036 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.212 58.200 0.020 0.000 1.107 129 S CB 0.000 63.219 63.200 0.031 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517