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 1k5a_1_A DATA FIRST_RESID 3 DATA SEQUENCE NSRYTHFLTQ HYDAKPQGRD DRYcESIMRR RGLTSPcKDI NTFIHGNKRS DATA SEQUENCE IKAIcENKNG NPHRENLRIS KSSFQVTTcK LHGGSPWPPc QYRATAGFRN DATA SEQUENCE VVVAcENGLP VHLDQSAA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.597 175.510 0.145 0.000 1.280 3 N CA 0.000 53.109 53.050 0.098 0.000 0.885 3 N CB 0.000 38.527 38.487 0.067 0.000 1.341 4 S N 0.414 116.177 115.700 0.104 0.000 2.428 4 S HA -0.019 4.415 4.470 -0.059 0.000 0.230 4 S C 1.562 176.247 174.600 0.141 0.000 1.014 4 S CA 0.868 59.131 58.200 0.105 0.000 0.957 4 S CB 0.063 63.298 63.200 0.058 0.000 0.784 4 S HN 0.540 nan 8.310 nan 0.000 0.499 5 R N -0.506 120.080 120.500 0.144 0.000 2.075 5 R HA 0.005 4.310 4.340 -0.059 0.000 0.232 5 R C 2.289 178.752 176.300 0.273 0.000 1.126 5 R CA 1.510 57.722 56.100 0.187 0.000 0.963 5 R CB -0.513 29.871 30.300 0.140 0.000 0.858 5 R HN 0.625 nan 8.270 nan 0.000 0.435 6 Y N 0.996 121.367 120.300 0.118 0.000 2.242 6 Y HA -0.159 4.355 4.550 -0.060 0.000 0.291 6 Y C 2.068 178.082 175.900 0.190 0.000 1.137 6 Y CA 1.588 59.752 58.100 0.106 0.000 1.181 6 Y CB -0.350 38.119 38.460 0.014 0.000 0.989 6 Y HN -0.106 nan 8.280 nan 0.000 0.527 7 T N -0.213 114.367 114.554 0.044 0.000 2.777 7 T HA -0.201 4.113 4.350 -0.059 0.000 0.266 7 T C 1.809 176.524 174.700 0.025 0.000 1.040 7 T CA 1.668 63.754 62.100 -0.024 0.000 1.141 7 T CB -0.520 68.400 68.868 0.087 0.000 0.868 7 T HN 0.593 nan 8.240 nan 0.000 0.444 8 H N -0.336 118.745 119.070 0.019 0.000 2.357 8 H HA -0.083 4.439 4.556 -0.057 0.000 0.301 8 H C 2.247 177.584 175.328 0.014 0.000 1.082 8 H CA 1.570 57.628 56.048 0.017 0.000 1.342 8 H CB -0.325 29.467 29.762 0.051 0.000 1.389 8 H HN 0.418 nan 8.280 nan 0.000 0.511 9 F N 1.477 121.405 119.950 -0.037 0.000 2.120 9 F HA -0.242 4.248 4.527 -0.061 0.000 0.300 9 F C 2.203 177.937 175.800 -0.111 0.000 1.095 9 F CA 1.410 59.394 58.000 -0.026 0.000 1.249 9 F CB -0.481 38.530 39.000 0.017 0.000 0.995 9 F HN 0.064 nan 8.300 nan 0.000 0.480 10 L N -0.603 120.572 121.223 -0.079 0.000 2.109 10 L HA -0.161 4.143 4.340 -0.059 0.000 0.207 10 L C 2.288 179.091 176.870 -0.112 0.000 1.086 10 L CA 1.568 56.340 54.840 -0.112 0.000 0.760 10 L CB -1.067 40.921 42.059 -0.119 0.000 0.910 10 L HN 0.103 nan 8.230 nan 0.000 0.437 11 T N -1.092 113.361 114.554 -0.167 0.000 2.915 11 T HA -0.153 4.162 4.350 -0.059 0.000 0.269 11 T C 1.859 176.404 174.700 -0.258 0.000 1.071 11 T CA 1.100 63.109 62.100 -0.152 0.000 1.132 11 T CB -0.023 68.758 68.868 -0.145 0.000 0.878 11 T HN 0.395 nan 8.240 nan 0.000 0.479 12 Q N -0.371 119.109 119.800 -0.533 0.000 2.259 12 Q HA 0.062 4.367 4.340 -0.059 0.000 0.201 12 Q C 1.147 176.454 176.000 -1.155 0.000 0.938 12 Q CA 0.694 55.980 55.803 -0.861 0.000 0.872 12 Q CB 0.348 28.378 28.738 -1.179 0.000 0.971 12 Q HN 0.589 nan 8.270 nan 0.000 0.494 13 H N -1.718 116.976 119.070 -0.627 0.000 2.581 13 H HA 0.185 4.704 4.556 -0.062 0.000 0.275 13 H C -1.058 174.100 175.328 -0.283 0.000 1.126 13 H CA -0.015 55.620 56.048 -0.689 0.000 1.097 13 H CB 0.437 29.568 29.762 -1.051 0.000 1.626 13 H HN 0.094 nan 8.280 nan 0.000 0.565 14 Y N 1.303 121.553 120.300 -0.082 0.000 2.396 14 Y HA 0.388 4.905 4.550 -0.056 0.000 0.332 14 Y C -1.730 174.255 175.900 0.142 0.000 1.034 14 Y CA -1.194 56.922 58.100 0.027 0.000 1.057 14 Y CB 1.749 40.198 38.460 -0.018 0.000 1.220 14 Y HN -0.089 nan 8.280 nan 0.000 0.440 15 D N 4.510 124.676 120.400 -0.390 0.000 2.479 15 D HA 0.489 5.094 4.640 -0.059 0.000 0.246 15 D C 0.372 176.407 176.300 -0.441 0.000 1.336 15 D CA 0.328 54.116 54.000 -0.353 0.000 0.967 15 D CB 1.820 42.609 40.800 -0.018 0.000 1.275 15 D HN 0.775 nan 8.370 nan 0.000 0.577 16 A N 4.679 127.046 122.820 -0.755 0.000 1.849 16 A HA -0.136 4.149 4.320 -0.059 0.000 0.217 16 A C 1.074 178.601 177.584 -0.095 0.000 1.202 16 A CA 1.318 53.139 52.037 -0.360 0.000 0.629 16 A CB -0.049 18.875 19.000 -0.128 0.000 0.834 16 A HN 0.396 nan 8.150 nan 0.000 0.447 17 K N 0.500 120.827 120.400 -0.121 0.000 2.621 17 K HA 0.338 4.622 4.320 -0.059 0.000 0.233 17 K C -3.108 173.364 176.600 -0.213 0.000 0.972 17 K CA -1.814 54.392 56.287 -0.136 0.000 0.988 17 K CB 1.536 33.987 32.500 -0.081 0.000 1.187 17 K HN 0.214 nan 8.250 nan 0.000 0.471 18 P HA 0.195 nan 4.420 nan 0.000 0.292 18 P C -1.182 175.851 177.300 -0.444 0.000 1.287 18 P CA -0.516 62.269 63.100 -0.525 0.000 0.800 18 P CB 1.297 32.373 31.700 -1.039 0.000 0.945 19 Q N 1.673 121.285 119.800 -0.314 0.000 2.377 19 Q HA 0.513 4.818 4.340 -0.059 0.000 0.249 19 Q C 0.353 176.209 176.000 -0.241 0.000 1.005 19 Q CA -0.086 55.584 55.803 -0.222 0.000 0.912 19 Q CB 0.663 29.326 28.738 -0.126 0.000 1.223 19 Q HN 0.871 nan 8.270 nan 0.000 0.459 20 G N 2.452 111.098 108.800 -0.256 0.000 2.767 20 G HA2 -0.226 3.699 3.960 -0.059 0.000 0.686 20 G HA3 -0.226 3.699 3.960 -0.059 0.000 0.686 20 G C -0.532 174.149 174.900 -0.365 0.000 1.213 20 G CA -0.869 44.105 45.100 -0.211 0.000 0.803 20 G HN 0.668 nan 8.290 nan 0.000 0.603 21 R N 1.329 121.683 120.500 -0.244 0.000 2.711 21 R HA 0.224 4.528 4.340 -0.059 0.000 0.350 21 R C -0.195 176.115 176.300 0.015 0.000 1.146 21 R CA -0.120 55.838 56.100 -0.238 0.000 1.190 21 R CB 0.534 30.698 30.300 -0.227 0.000 1.312 21 R HN 0.766 nan 8.270 nan 0.000 0.635 22 D N -1.477 118.963 120.400 0.067 0.000 2.595 22 D HA 0.126 4.730 4.640 -0.059 0.000 0.268 22 D C 0.613 176.992 176.300 0.131 0.000 1.181 22 D CA -0.635 53.414 54.000 0.082 0.000 1.085 22 D CB 0.494 41.318 40.800 0.040 0.000 1.186 22 D HN -0.301 nan 8.370 nan 0.000 0.621 23 D N -0.888 119.567 120.400 0.090 0.000 2.149 23 D HA -0.120 4.485 4.640 -0.059 0.000 0.198 23 D C 1.957 178.314 176.300 0.095 0.000 0.990 23 D CA 1.081 55.138 54.000 0.095 0.000 0.839 23 D CB -0.048 40.786 40.800 0.057 0.000 0.948 23 D HN 0.357 nan 8.370 nan 0.000 0.460 24 R N -0.417 120.131 120.500 0.080 0.000 2.092 24 R HA -0.152 4.153 4.340 -0.059 0.000 0.231 24 R C 2.327 178.667 176.300 0.067 0.000 1.119 24 R CA 0.889 57.028 56.100 0.064 0.000 0.970 24 R CB -0.568 29.762 30.300 0.051 0.000 0.864 24 R HN 0.326 nan 8.270 nan 0.000 0.440 25 Y N 1.189 121.468 120.300 -0.035 0.000 2.163 25 Y HA -0.232 4.301 4.550 -0.027 0.000 0.288 25 Y C 2.374 178.216 175.900 -0.097 0.000 1.136 25 Y CA 0.936 58.988 58.100 -0.081 0.000 1.147 25 Y CB -0.678 37.721 38.460 -0.101 0.000 0.987 25 Y HN -0.021 nan 8.280 nan 0.000 0.509 26 c N 1.017 119.487 118.600 -0.216 0.000 2.393 26 c HA -0.225 4.309 4.570 -0.059 0.000 0.276 26 c C 2.635 176.566 174.090 -0.265 0.000 1.215 26 c CA 1.859 58.002 56.329 -0.311 0.000 1.743 26 c CB -1.102 41.388 42.510 -0.034 0.000 2.044 26 c HN 0.670 nan 8.230 nan 0.000 0.464 27 E N -0.051 120.134 120.200 -0.024 0.000 2.085 27 E HA -0.197 4.117 4.350 -0.059 0.000 0.194 27 E C 2.326 178.905 176.600 -0.036 0.000 0.994 27 E CA 1.559 58.014 56.400 0.091 0.000 0.801 27 E CB -0.184 29.587 29.700 0.117 0.000 0.743 27 E HN 0.603 nan 8.360 nan 0.000 0.453 28 S N 0.369 116.000 115.700 -0.116 0.000 2.338 28 S HA -0.103 4.332 4.470 -0.059 0.000 0.218 28 S C 1.993 176.461 174.600 -0.221 0.000 1.032 28 S CA 0.817 58.936 58.200 -0.134 0.000 0.999 28 S CB -0.198 62.935 63.200 -0.112 0.000 0.905 28 S HN 0.296 nan 8.310 nan 0.000 0.439 29 I N 1.093 121.401 120.570 -0.437 0.000 2.394 29 I HA -0.138 3.996 4.170 -0.059 0.000 0.251 29 I C 1.993 177.927 176.117 -0.304 0.000 1.136 29 I CA 1.116 62.114 61.300 -0.504 0.000 1.425 29 I CB -0.174 37.197 38.000 -1.049 0.000 1.079 29 I HN 0.400 nan 8.210 nan 0.000 0.425 30 M N -0.195 119.243 119.600 -0.269 0.000 2.175 30 M HA -0.212 4.232 4.480 -0.059 0.000 0.264 30 M C 2.303 178.558 176.300 -0.075 0.000 1.063 30 M CA 1.502 56.706 55.300 -0.160 0.000 1.119 30 M CB -1.310 31.073 32.600 -0.362 0.000 1.377 30 M HN 0.249 nan 8.290 nan 0.000 0.415 31 R N 0.636 121.100 120.500 -0.061 0.000 2.070 31 R HA -0.136 4.169 4.340 -0.059 0.000 0.232 31 R C 2.241 178.522 176.300 -0.031 0.000 1.138 31 R CA 1.756 57.845 56.100 -0.017 0.000 0.936 31 R CB -0.055 30.241 30.300 -0.006 0.000 0.839 31 R HN 0.242 nan 8.270 nan 0.000 0.429 32 R N -0.087 120.376 120.500 -0.061 0.000 2.152 32 R HA -0.032 4.273 4.340 -0.059 0.000 0.232 32 R C 1.606 177.880 176.300 -0.045 0.000 1.117 32 R CA 1.123 57.191 56.100 -0.054 0.000 0.981 32 R CB -0.082 30.171 30.300 -0.077 0.000 0.870 32 R HN 0.133 nan 8.270 nan 0.000 0.451 33 R N 0.154 120.625 120.500 -0.049 0.000 2.426 33 R HA 0.181 4.486 4.340 -0.059 0.000 0.263 33 R C 0.543 176.820 176.300 -0.039 0.000 0.961 33 R CA 0.597 56.675 56.100 -0.037 0.000 1.086 33 R CB 0.411 30.706 30.300 -0.009 0.000 1.186 33 R HN 0.398 nan 8.270 nan 0.000 0.537 34 G N 1.513 110.300 108.800 -0.021 0.000 2.246 34 G HA2 -0.221 3.704 3.960 -0.059 0.000 0.273 34 G HA3 -0.221 3.704 3.960 -0.059 0.000 0.273 34 G C 0.193 175.086 174.900 -0.012 0.000 1.055 34 G CA -0.169 44.927 45.100 -0.005 0.000 0.851 34 G HN 0.229 nan 8.290 nan 0.000 0.500 35 L N 1.026 122.235 121.223 -0.022 0.000 2.818 35 L HA 0.349 4.654 4.340 -0.059 0.000 0.243 35 L C 2.007 178.887 176.870 0.015 0.000 1.185 35 L CA 1.454 56.275 54.840 -0.031 0.000 0.988 35 L CB 0.199 42.207 42.059 -0.085 0.000 1.292 35 L HN 0.522 nan 8.230 nan 0.000 0.519 36 T N -5.863 108.713 114.554 0.037 0.000 3.174 36 T HA 0.258 4.572 4.350 -0.059 0.000 0.269 36 T C 0.700 175.431 174.700 0.051 0.000 1.017 36 T CA -0.130 62.009 62.100 0.065 0.000 0.899 36 T CB 0.098 69.024 68.868 0.098 0.000 1.077 36 T HN -0.031 nan 8.240 nan 0.000 0.552 37 S N 3.654 119.377 115.700 0.040 0.000 2.279 37 S HA 0.466 4.901 4.470 -0.059 0.000 0.176 37 S C -2.396 172.215 174.600 0.019 0.000 1.554 37 S CA -0.931 57.333 58.200 0.106 0.000 1.242 37 S CB 0.779 64.107 63.200 0.213 0.000 1.163 37 S HN 0.468 nan 8.310 nan 0.000 0.449 38 P HA 0.428 nan 4.420 nan 0.000 0.278 38 P C -0.455 176.684 177.300 -0.269 0.000 1.266 38 P CA -0.571 62.172 63.100 -0.594 0.000 0.807 38 P CB 0.377 31.437 31.700 -1.067 0.000 1.094 39 c N 0.692 119.146 118.600 -0.242 0.000 2.590 39 c HA 0.107 4.642 4.570 -0.059 0.000 0.411 39 c C 1.133 175.210 174.090 -0.023 0.000 1.420 39 c CA -0.388 55.910 56.329 -0.051 0.000 1.643 39 c CB -1.730 40.719 42.510 -0.102 0.000 2.528 39 c HN 0.505 nan 8.230 nan 0.000 0.606 40 K N 1.864 122.313 120.400 0.081 0.000 2.326 40 K HA 0.031 4.316 4.320 -0.059 0.000 0.275 40 K C 0.902 177.579 176.600 0.128 0.000 1.018 40 K CA -0.096 56.217 56.287 0.043 0.000 0.962 40 K CB 0.486 32.983 32.500 -0.006 0.000 0.953 40 K HN 0.747 nan 8.250 nan 0.000 0.475 41 D N 3.038 123.470 120.400 0.053 0.000 2.144 41 D HA -0.010 4.595 4.640 -0.059 0.000 0.200 41 D C -0.074 176.298 176.300 0.120 0.000 0.978 41 D CA 1.244 55.282 54.000 0.064 0.000 0.833 41 D CB 0.275 41.081 40.800 0.010 0.000 0.961 41 D HN 0.425 nan 8.370 nan 0.000 0.470 42 I N -0.359 120.256 120.570 0.075 0.000 2.644 42 I HA 0.317 4.451 4.170 -0.059 0.000 0.291 42 I C -1.265 174.836 176.117 -0.027 0.000 1.180 42 I CA -0.961 60.368 61.300 0.049 0.000 1.040 42 I CB 2.185 40.200 38.000 0.025 0.000 1.255 42 I HN -0.192 nan 8.210 nan 0.000 0.422 43 N N 2.413 121.064 118.700 -0.082 0.000 2.455 43 N HA 0.449 5.153 4.740 -0.059 0.000 0.285 43 N C -1.464 173.902 175.510 -0.241 0.000 1.080 43 N CA -0.235 52.690 53.050 -0.208 0.000 0.932 43 N CB 2.222 40.488 38.487 -0.367 0.000 1.610 43 N HN 0.481 nan 8.380 nan 0.000 0.493 44 T N 2.694 117.103 114.554 -0.241 0.000 2.829 44 T HA 0.504 4.819 4.350 -0.059 0.000 0.282 44 T C -0.923 173.570 174.700 -0.344 0.000 0.990 44 T CA -0.050 61.935 62.100 -0.191 0.000 1.028 44 T CB 0.269 69.052 68.868 -0.142 0.000 0.951 44 T HN 0.240 nan 8.240 nan 0.000 0.460 45 F N 2.171 122.061 119.950 -0.100 0.000 2.444 45 F HA 0.557 5.048 4.527 -0.060 0.000 0.342 45 F C 0.165 175.703 175.800 -0.436 0.000 1.121 45 F CA -1.095 56.786 58.000 -0.199 0.000 0.997 45 F CB 0.996 39.942 39.000 -0.090 0.000 1.130 45 F HN 0.347 nan 8.300 nan 0.000 0.454 46 I N 4.335 124.795 120.570 -0.184 0.000 2.353 46 I HA 0.292 4.427 4.170 -0.059 0.000 0.293 46 I C -0.171 175.842 176.117 -0.172 0.000 0.992 46 I CA -0.552 60.626 61.300 -0.202 0.000 1.268 46 I CB 0.762 38.706 38.000 -0.093 0.000 1.387 46 I HN 0.487 nan 8.210 nan 0.000 0.478 47 H N 3.936 123.134 119.070 0.214 0.000 2.651 47 H HA 0.826 5.356 4.556 -0.043 0.000 0.353 47 H C 0.459 175.951 175.328 0.274 0.000 1.178 47 H CA -0.450 55.680 56.048 0.137 0.000 1.224 47 H CB 1.850 31.646 29.762 0.058 0.000 1.702 47 H HN 0.841 nan 8.280 nan 0.000 0.550 48 G N 0.818 109.833 108.800 0.359 0.000 2.352 48 G HA2 -0.179 3.746 3.960 -0.059 0.000 0.324 48 G HA3 -0.179 3.746 3.960 -0.059 0.000 0.324 48 G C -1.184 173.966 174.900 0.416 0.000 1.249 48 G CA -1.055 44.254 45.100 0.348 0.000 1.053 48 G HN 0.632 nan 8.290 nan 0.000 0.492 49 N N 0.537 119.430 118.700 0.321 0.000 2.444 49 N HA 0.402 5.107 4.740 -0.059 0.000 0.271 49 N C 1.132 176.777 175.510 0.225 0.000 1.069 49 N CA -0.262 52.948 53.050 0.267 0.000 0.965 49 N CB 1.842 40.432 38.487 0.172 0.000 1.092 49 N HN 0.664 nan 8.380 nan 0.000 0.476 50 K N 2.372 122.849 120.400 0.129 0.000 2.089 50 K HA -0.282 4.003 4.320 -0.059 0.000 0.210 50 K C 2.071 178.687 176.600 0.026 0.000 1.048 50 K CA 1.514 57.746 56.287 -0.093 0.000 0.926 50 K CB 0.051 32.477 32.500 -0.123 0.000 0.714 50 K HN 0.568 nan 8.250 nan 0.000 0.448 51 R N 0.001 120.541 120.500 0.067 0.000 2.117 51 R HA -0.129 4.176 4.340 -0.059 0.000 0.243 51 R C 1.805 178.157 176.300 0.086 0.000 1.143 51 R CA 2.148 58.285 56.100 0.063 0.000 0.968 51 R CB -0.589 29.745 30.300 0.058 0.000 0.863 51 R HN 0.059 nan 8.270 nan 0.000 0.444 52 S N 0.851 116.634 115.700 0.139 0.000 2.428 52 S HA -0.005 4.430 4.470 -0.059 0.000 0.230 52 S C 1.971 176.741 174.600 0.283 0.000 1.014 52 S CA 1.016 59.332 58.200 0.193 0.000 0.957 52 S CB -0.201 63.124 63.200 0.208 0.000 0.784 52 S HN 0.245 nan 8.310 nan 0.000 0.499 53 I N 1.516 122.228 120.570 0.236 0.000 2.202 53 I HA -0.152 3.983 4.170 -0.059 0.000 0.242 53 I C 2.581 178.715 176.117 0.029 0.000 1.091 53 I CA 1.155 62.514 61.300 0.098 0.000 1.368 53 I CB -0.131 37.882 38.000 0.022 0.000 1.058 53 I HN 0.189 nan 8.210 nan 0.000 0.410 54 K N 1.097 121.513 120.400 0.027 0.000 2.063 54 K HA -0.186 4.098 4.320 -0.059 0.000 0.208 54 K C 2.010 178.596 176.600 -0.023 0.000 1.048 54 K CA 1.598 57.872 56.287 -0.021 0.000 0.928 54 K CB -0.193 32.293 32.500 -0.024 0.000 0.713 54 K HN 0.313 nan 8.250 nan 0.000 0.442 55 A N 0.668 123.501 122.820 0.021 0.000 2.178 55 A HA -0.087 4.198 4.320 -0.059 0.000 0.218 55 A C 1.849 179.453 177.584 0.032 0.000 1.157 55 A CA 1.015 53.066 52.037 0.024 0.000 0.689 55 A CB -0.685 18.342 19.000 0.044 0.000 0.787 55 A HN 0.371 nan 8.150 nan 0.000 0.465 56 I N -1.011 119.584 120.570 0.042 0.000 2.493 56 I HA -0.273 3.862 4.170 -0.059 0.000 0.254 56 I C 1.898 178.012 176.117 -0.006 0.000 1.160 56 I CA 0.697 62.020 61.300 0.038 0.000 1.445 56 I CB -0.366 37.643 38.000 0.015 0.000 1.086 56 I HN 0.347 nan 8.210 nan 0.000 0.433 57 c N 1.154 119.733 118.600 -0.036 0.000 2.449 57 c HA -0.038 4.497 4.570 -0.059 0.000 0.283 57 c C 1.382 175.452 174.090 -0.034 0.000 1.453 57 c CA 0.203 56.502 56.329 -0.050 0.000 1.779 57 c CB -1.835 40.623 42.510 -0.086 0.000 1.779 57 c HN 0.504 nan 8.230 nan 0.000 0.546 58 E N -0.222 119.967 120.200 -0.020 0.000 2.370 58 E HA 0.244 4.558 4.350 -0.059 0.000 0.259 58 E C -0.502 176.097 176.600 -0.002 0.000 0.947 58 E CA -0.712 55.680 56.400 -0.014 0.000 0.809 58 E CB 0.532 30.222 29.700 -0.016 0.000 1.300 58 E HN 0.134 nan 8.360 nan 0.000 0.419 59 N N -0.195 118.504 118.700 -0.001 0.000 2.457 59 N HA -0.105 4.599 4.740 -0.059 0.000 0.180 59 N C 1.625 177.139 175.510 0.007 0.000 1.050 59 N CA 0.414 53.467 53.050 0.005 0.000 0.906 59 N CB 0.063 38.551 38.487 0.002 0.000 0.968 59 N HN 0.430 nan 8.380 nan 0.000 0.445 60 K N 0.982 121.385 120.400 0.006 0.000 2.089 60 K HA -0.186 4.099 4.320 -0.059 0.000 0.210 60 K C 0.724 177.333 176.600 0.015 0.000 1.048 60 K CA 1.480 57.772 56.287 0.008 0.000 0.926 60 K CB 0.104 32.608 32.500 0.007 0.000 0.714 60 K HN 0.086 nan 8.250 nan 0.000 0.448 61 N N -0.582 118.132 118.700 0.025 0.000 2.286 61 N HA 0.181 4.886 4.740 -0.059 0.000 0.245 61 N C -1.358 174.185 175.510 0.054 0.000 1.363 61 N CA 0.186 53.260 53.050 0.040 0.000 0.822 61 N CB 1.557 40.084 38.487 0.066 0.000 1.345 61 N HN 0.266 nan 8.380 nan 0.000 0.494 62 G N -0.347 108.474 108.800 0.035 0.000 2.698 62 G HA2 0.519 4.443 3.960 -0.059 0.000 0.293 62 G HA3 0.519 4.443 3.960 -0.059 0.000 0.293 62 G C -1.600 173.316 174.900 0.026 0.000 1.437 62 G CA -0.651 44.470 45.100 0.034 0.000 0.852 62 G HN 0.198 nan 8.290 nan 0.000 0.499 63 N N 0.158 118.878 118.700 0.032 0.000 2.321 63 N HA 0.620 5.325 4.740 -0.059 0.000 0.290 63 N C -2.984 172.561 175.510 0.058 0.000 1.212 63 N CA -1.473 51.600 53.050 0.039 0.000 0.767 63 N CB 3.324 41.838 38.487 0.044 0.000 1.494 63 N HN 0.212 nan 8.380 nan 0.000 0.479 64 P HA 0.061 nan 4.420 nan 0.000 0.267 64 P C -1.377 175.988 177.300 0.109 0.000 1.205 64 P CA 0.587 63.722 63.100 0.060 0.000 0.765 64 P CB 0.371 32.087 31.700 0.027 0.000 0.828 65 H N 2.525 121.595 119.070 0.000 0.000 2.961 65 H HA 0.501 5.023 4.556 -0.056 0.000 0.371 65 H C 0.525 175.854 175.328 0.002 0.000 1.190 65 H CA -0.330 55.720 56.048 0.002 0.000 1.138 65 H CB 0.901 30.666 29.762 0.004 0.000 1.816 65 H HN 0.140 nan 8.280 nan 0.000 0.551 66 R N 0.825 121.030 120.500 -0.490 0.000 3.853 66 R HA -0.281 4.024 4.340 -0.059 0.000 0.440 66 R C 0.926 177.164 176.300 -0.102 0.000 0.241 66 R CA 1.992 57.942 56.100 -0.249 0.000 1.395 66 R CB -1.700 28.561 30.300 -0.065 0.000 0.984 66 R HN 0.812 nan 8.270 nan 0.000 0.570 67 E N 0.182 120.357 120.200 -0.042 0.000 2.101 67 E HA 0.124 4.439 4.350 -0.059 0.000 0.194 67 E C 0.739 177.333 176.600 -0.009 0.000 0.950 67 E CA 1.097 57.481 56.400 -0.027 0.000 0.917 67 E CB 0.018 29.704 29.700 -0.022 0.000 0.963 67 E HN 0.624 nan 8.360 nan 0.000 0.476 68 N N -0.341 118.359 118.700 0.001 0.000 2.275 68 N HA 0.200 4.904 4.740 -0.059 0.000 0.236 68 N C -0.885 174.641 175.510 0.028 0.000 1.154 68 N CA -0.139 52.914 53.050 0.005 0.000 0.866 68 N CB 0.715 39.195 38.487 -0.012 0.000 1.093 68 N HN 0.012 nan 8.380 nan 0.000 0.515 69 L N 0.614 121.873 121.223 0.061 0.000 2.376 69 L HA 0.569 4.874 4.340 -0.059 0.000 0.267 69 L C 0.251 177.182 176.870 0.101 0.000 1.035 69 L CA -0.734 54.167 54.840 0.102 0.000 0.800 69 L CB 0.814 42.982 42.059 0.181 0.000 1.290 69 L HN 0.149 nan 8.230 nan 0.000 0.462 70 R N 0.938 121.484 120.500 0.076 0.000 2.725 70 R HA 0.616 4.920 4.340 -0.059 0.000 0.277 70 R C -1.466 174.838 176.300 0.007 0.000 0.987 70 R CA -0.748 55.386 56.100 0.056 0.000 0.901 70 R CB 2.584 32.893 30.300 0.015 0.000 1.207 70 R HN 0.528 nan 8.270 nan 0.000 0.463 71 I N 0.894 121.463 120.570 -0.002 0.000 2.509 71 I HA 0.204 4.339 4.170 -0.059 0.000 0.293 71 I C 0.148 176.260 176.117 -0.009 0.000 1.020 71 I CA -0.284 60.963 61.300 -0.088 0.000 1.088 71 I CB 1.971 39.833 38.000 -0.230 0.000 1.267 71 I HN 0.778 nan 8.210 nan 0.000 0.430 72 S N 5.673 121.390 115.700 0.029 0.000 2.560 72 S HA 0.166 4.601 4.470 -0.059 0.000 0.284 72 S C 0.729 175.370 174.600 0.069 0.000 1.327 72 S CA -0.168 58.111 58.200 0.133 0.000 1.055 72 S CB 1.130 64.591 63.200 0.434 0.000 0.868 72 S HN 0.799 nan 8.310 nan 0.000 0.506 73 K N 1.404 121.833 120.400 0.049 0.000 2.167 73 K HA 0.018 4.303 4.320 -0.059 0.000 0.203 73 K C 0.968 177.546 176.600 -0.036 0.000 1.052 73 K CA 0.914 57.204 56.287 0.006 0.000 0.956 73 K CB -0.044 32.459 32.500 0.005 0.000 0.735 73 K HN 0.833 nan 8.250 nan 0.000 0.451 74 S N -0.410 115.242 115.700 -0.081 0.000 2.722 74 S HA 0.417 4.852 4.470 -0.059 0.000 0.292 74 S C -0.103 174.299 174.600 -0.330 0.000 1.135 74 S CA -1.002 57.069 58.200 -0.215 0.000 1.003 74 S CB 2.057 65.069 63.200 -0.315 0.000 1.067 74 S HN -0.116 nan 8.310 nan 0.000 0.546 75 S N 0.497 115.925 115.700 -0.453 0.000 2.565 75 S HA 0.689 5.123 4.470 -0.059 0.000 0.290 75 S C -1.060 173.057 174.600 -0.804 0.000 1.150 75 S CA -0.535 57.286 58.200 -0.631 0.000 1.058 75 S CB 0.131 62.748 63.200 -0.971 0.000 1.032 75 S HN 0.557 nan 8.310 nan 0.000 0.510 76 F N 0.900 120.587 119.950 -0.439 0.000 2.556 76 F HA 0.421 4.907 4.527 -0.068 0.000 0.327 76 F C 0.592 176.417 175.800 0.042 0.000 1.059 76 F CA -1.138 56.795 58.000 -0.112 0.000 0.953 76 F CB 0.977 39.963 39.000 -0.022 0.000 1.227 76 F HN 0.225 nan 8.300 nan 0.000 0.478 77 Q N 2.464 122.562 119.800 0.496 0.000 2.295 77 Q HA 0.438 4.743 4.340 -0.059 0.000 0.259 77 Q C -0.486 175.749 176.000 0.390 0.000 0.976 77 Q CA -0.278 55.831 55.803 0.510 0.000 0.923 77 Q CB 1.526 30.514 28.738 0.417 0.000 1.185 77 Q HN 0.599 nan 8.270 nan 0.000 0.410 78 V N -0.012 120.085 119.914 0.304 0.000 3.102 78 V HA 0.843 4.927 4.120 -0.059 0.000 0.312 78 V C -0.392 175.845 176.094 0.239 0.000 1.135 78 V CA -0.725 61.670 62.300 0.160 0.000 1.022 78 V CB 2.524 34.384 31.823 0.062 0.000 1.056 78 V HN 0.595 nan 8.190 nan 0.000 0.436 79 T N 1.585 116.286 114.554 0.246 0.000 2.949 79 T HA 0.544 4.859 4.350 -0.059 0.000 0.300 79 T C -0.396 174.460 174.700 0.260 0.000 0.988 79 T CA -0.214 62.075 62.100 0.314 0.000 0.993 79 T CB 1.387 70.556 68.868 0.501 0.000 0.984 79 T HN 0.981 nan 8.240 nan 0.000 0.442 80 T N 2.576 117.232 114.554 0.170 0.000 2.829 80 T HA 0.418 4.733 4.350 -0.059 0.000 0.282 80 T C -0.128 174.649 174.700 0.128 0.000 0.990 80 T CA -0.394 61.773 62.100 0.112 0.000 1.028 80 T CB 0.403 69.310 68.868 0.064 0.000 0.951 80 T HN 0.658 nan 8.240 nan 0.000 0.460 81 c N 4.013 122.666 118.600 0.089 0.000 2.271 81 c HA 0.559 5.093 4.570 -0.059 0.000 0.323 81 c C 0.388 174.595 174.090 0.196 0.000 1.245 81 c CA -1.092 55.293 56.329 0.093 0.000 1.548 81 c CB -0.370 42.050 42.510 -0.150 0.000 2.214 81 c HN 0.757 nan 8.230 nan 0.000 0.477 82 K N 2.250 122.810 120.400 0.267 0.000 2.235 82 K HA 0.528 4.813 4.320 -0.059 0.000 0.266 82 K C -0.426 176.332 176.600 0.263 0.000 0.980 82 K CA -0.413 56.016 56.287 0.237 0.000 0.849 82 K CB 0.802 33.383 32.500 0.135 0.000 1.098 82 K HN 0.557 nan 8.250 nan 0.000 0.445 83 L N 4.234 125.556 121.223 0.165 0.000 2.559 83 L HA 0.004 4.309 4.340 -0.059 0.000 0.274 83 L C -0.298 176.546 176.870 -0.044 0.000 1.205 83 L CA 0.824 55.576 54.840 -0.147 0.000 0.907 83 L CB -0.130 41.841 42.059 -0.146 0.000 1.153 83 L HN 0.622 nan 8.230 nan 0.000 0.490 84 H N 5.601 124.553 119.070 -0.196 0.000 2.556 84 H HA 0.552 5.074 4.556 -0.058 0.000 0.310 84 H C 0.323 175.585 175.328 -0.109 0.000 1.057 84 H CA 0.308 56.292 56.048 -0.106 0.000 1.264 84 H CB 0.574 30.292 29.762 -0.074 0.000 1.404 84 H HN 0.887 nan 8.280 nan 0.000 0.462 85 G N 2.905 111.463 108.800 -0.404 0.000 2.428 85 G HA2 -0.193 3.731 3.960 -0.059 0.000 0.202 85 G HA3 -0.193 3.731 3.960 -0.059 0.000 0.202 85 G C 0.485 175.274 174.900 -0.184 0.000 1.247 85 G CA -0.111 44.780 45.100 -0.349 0.000 1.020 85 G HN 0.802 nan 8.290 nan 0.000 0.529 86 G N -0.706 108.008 108.800 -0.143 0.000 2.763 86 G HA2 0.454 4.378 3.960 -0.059 0.000 0.205 86 G HA3 0.454 4.378 3.960 -0.059 0.000 0.205 86 G C 1.150 175.997 174.900 -0.089 0.000 1.137 86 G CA 1.597 46.640 45.100 -0.096 0.000 0.839 86 G HN 1.911 nan 8.290 nan 0.000 0.596 87 S N 1.954 117.612 115.700 -0.070 0.000 2.702 87 S HA 0.137 4.572 4.470 -0.059 0.000 0.314 87 S C -1.053 173.473 174.600 -0.123 0.000 1.244 87 S CA -0.379 57.795 58.200 -0.042 0.000 1.058 87 S CB 1.140 64.344 63.200 0.007 0.000 0.783 87 S HN 0.127 nan 8.310 nan 0.000 0.503 88 P HA 0.224 nan 4.420 nan 0.000 0.251 88 P C -0.720 176.084 177.300 -0.828 0.000 1.223 88 P CA 0.275 63.069 63.100 -0.510 0.000 0.796 88 P CB 0.121 31.465 31.700 -0.593 0.000 1.068 89 W N 0.447 121.734 121.300 -0.022 0.000 2.719 89 W HA 0.458 5.083 4.660 -0.058 0.000 0.352 89 W C -2.290 174.219 176.519 -0.018 0.000 1.085 89 W CA -2.673 54.664 57.345 -0.013 0.000 1.187 89 W CB -0.073 29.381 29.460 -0.010 0.000 1.417 89 W HN -0.329 nan 8.180 nan 0.000 0.557 90 P HA 0.047 nan 4.420 nan 0.000 0.267 90 P C -2.152 175.214 177.300 0.111 0.000 1.200 90 P CA -0.513 62.669 63.100 0.137 0.000 0.772 90 P CB -0.236 31.549 31.700 0.142 0.000 0.855 91 P HA 0.121 nan 4.420 nan 0.000 0.271 91 P C -0.848 176.453 177.300 0.002 0.000 1.220 91 P CA -0.024 63.101 63.100 0.041 0.000 0.768 91 P CB 0.198 31.916 31.700 0.031 0.000 0.848 92 c N 3.839 122.436 118.600 -0.004 0.000 2.281 92 c HA 0.264 4.799 4.570 -0.059 0.000 0.336 92 c C 0.477 174.447 174.090 -0.200 0.000 1.217 92 c CA -0.380 55.872 56.329 -0.128 0.000 1.730 92 c CB -1.142 41.361 42.510 -0.012 0.000 2.338 92 c HN 0.556 nan 8.230 nan 0.000 0.521 93 Q N 1.856 121.485 119.800 -0.285 0.000 2.257 93 Q HA 0.571 4.876 4.340 -0.059 0.000 0.255 93 Q C -1.182 174.601 176.000 -0.362 0.000 0.920 93 Q CA -0.033 55.672 55.803 -0.164 0.000 0.927 93 Q CB 1.489 30.223 28.738 -0.006 0.000 1.229 93 Q HN 0.699 nan 8.270 nan 0.000 0.433 94 Y N 0.262 120.596 120.300 0.056 0.000 2.536 94 Y HA 0.559 5.075 4.550 -0.056 0.000 0.347 94 Y C -0.332 175.586 175.900 0.030 0.000 1.000 94 Y CA -1.001 57.129 58.100 0.049 0.000 1.051 94 Y CB 1.901 40.379 38.460 0.030 0.000 1.259 94 Y HN 0.396 nan 8.280 nan 0.000 0.468 95 R N 1.172 121.790 120.500 0.197 0.000 2.387 95 R HA 0.798 5.103 4.340 -0.059 0.000 0.314 95 R C -0.966 175.413 176.300 0.131 0.000 0.958 95 R CA -0.577 55.579 56.100 0.093 0.000 0.846 95 R CB 1.439 31.750 30.300 0.018 0.000 1.147 95 R HN 0.771 nan 8.270 nan 0.000 0.447 96 A N 1.864 124.752 122.820 0.113 0.000 2.303 96 A HA 0.640 4.924 4.320 -0.059 0.000 0.317 96 A C -0.630 177.013 177.584 0.099 0.000 1.149 96 A CA -0.361 51.754 52.037 0.129 0.000 0.822 96 A CB 1.329 20.423 19.000 0.156 0.000 1.131 96 A HN 0.589 nan 8.150 nan 0.000 0.493 97 T N 1.635 116.256 114.554 0.110 0.000 2.965 97 T HA 0.528 4.842 4.350 -0.059 0.000 0.306 97 T C -0.332 174.434 174.700 0.110 0.000 0.991 97 T CA 0.103 62.257 62.100 0.090 0.000 1.001 97 T CB 1.108 70.023 68.868 0.079 0.000 0.984 97 T HN 1.070 nan 8.240 nan 0.000 0.446 98 A N 3.139 126.015 122.820 0.095 0.000 2.391 98 A HA 0.729 5.014 4.320 -0.059 0.000 0.316 98 A C 0.841 178.495 177.584 0.117 0.000 1.381 98 A CA -0.365 51.736 52.037 0.107 0.000 0.998 98 A CB -0.114 18.919 19.000 0.055 0.000 1.147 98 A HN 0.874 nan 8.150 nan 0.000 0.545 99 G N 0.119 109.011 108.800 0.154 0.000 2.795 99 G HA2 0.659 4.584 3.960 -0.059 0.000 0.267 99 G HA3 0.659 4.584 3.960 -0.059 0.000 0.267 99 G C -1.140 173.938 174.900 0.297 0.000 1.362 99 G CA -0.610 44.597 45.100 0.179 0.000 1.048 99 G HN 0.880 nan 8.290 nan 0.000 0.547 100 F N 0.331 120.324 119.950 0.071 0.000 2.881 100 F HA 0.603 5.102 4.527 -0.047 0.000 0.348 100 F C -0.446 175.398 175.800 0.073 0.000 1.240 100 F CA -0.776 57.271 58.000 0.079 0.000 1.130 100 F CB 0.990 40.022 39.000 0.053 0.000 1.417 100 F HN 0.880 nan 8.300 nan 0.000 0.585 101 R N 2.343 122.600 120.500 -0.405 0.000 2.832 101 R HA 0.402 4.706 4.340 -0.059 0.000 0.283 101 R C -1.843 174.364 176.300 -0.156 0.000 0.998 101 R CA -1.409 54.496 56.100 -0.324 0.000 0.843 101 R CB 0.332 30.567 30.300 -0.108 0.000 1.332 101 R HN 0.415 nan 8.270 nan 0.000 0.490 102 N N -0.136 118.509 118.700 -0.091 0.000 2.508 102 N HA 0.378 5.083 4.740 -0.059 0.000 0.264 102 N C -0.392 175.118 175.510 0.000 0.000 1.216 102 N CA -0.400 52.664 53.050 0.022 0.000 0.943 102 N CB 1.236 39.705 38.487 -0.029 0.000 1.113 102 N HN 0.531 nan 8.380 nan 0.000 0.447 103 V N -0.976 118.943 119.914 0.009 0.000 2.769 103 V HA 0.712 4.797 4.120 -0.059 0.000 0.312 103 V C -0.527 175.482 176.094 -0.142 0.000 1.058 103 V CA -0.818 61.404 62.300 -0.130 0.000 0.952 103 V CB 1.692 33.343 31.823 -0.287 0.000 1.019 103 V HN 0.336 nan 8.190 nan 0.000 0.445 104 V N 5.192 125.009 119.914 -0.161 0.000 2.384 104 V HA 0.750 4.835 4.120 -0.059 0.000 0.287 104 V C 0.104 176.138 176.094 -0.099 0.000 1.020 104 V CA 0.119 62.332 62.300 -0.144 0.000 0.850 104 V CB 1.226 32.952 31.823 -0.163 0.000 0.987 104 V HN 1.201 nan 8.190 nan 0.000 0.436 105 V N 1.991 121.870 119.914 -0.057 0.000 3.160 105 V HA 1.051 5.136 4.120 -0.059 0.000 0.310 105 V C -0.216 175.898 176.094 0.032 0.000 1.181 105 V CA -1.020 61.261 62.300 -0.031 0.000 1.047 105 V CB 2.032 33.788 31.823 -0.111 0.000 1.068 105 V HN 1.020 nan 8.190 nan 0.000 0.441 106 A N 0.530 123.402 122.820 0.087 0.000 2.317 106 A HA 0.821 5.105 4.320 -0.059 0.000 0.327 106 A C -0.305 177.269 177.584 -0.017 0.000 1.178 106 A CA -0.386 51.690 52.037 0.066 0.000 0.817 106 A CB 0.904 19.964 19.000 0.100 0.000 1.189 106 A HN 1.157 nan 8.150 nan 0.000 0.489 107 c N 0.927 119.505 118.600 -0.037 0.000 2.435 107 c HA 0.790 5.325 4.570 -0.059 0.000 0.333 107 c C 0.160 174.219 174.090 -0.051 0.000 1.202 107 c CA -0.374 55.912 56.329 -0.072 0.000 1.830 107 c CB 1.014 43.478 42.510 -0.075 0.000 2.326 107 c HN 0.935 nan 8.230 nan 0.000 0.507 108 E N 1.568 121.731 120.200 -0.061 0.000 2.263 108 E HA 0.246 4.560 4.350 -0.059 0.000 0.268 108 E C -0.565 175.997 176.600 -0.064 0.000 0.884 108 E CA -0.349 56.024 56.400 -0.046 0.000 0.766 108 E CB 0.655 30.341 29.700 -0.023 0.000 1.196 108 E HN 0.711 nan 8.360 nan 0.000 0.416 109 N N 2.896 121.563 118.700 -0.056 0.000 2.696 109 N HA -0.256 4.449 4.740 -0.059 0.000 0.249 109 N C 0.538 175.993 175.510 -0.091 0.000 1.090 109 N CA 1.659 54.671 53.050 -0.063 0.000 0.716 109 N CB -1.203 37.251 38.487 -0.056 0.000 1.020 109 N HN 0.954 nan 8.380 nan 0.000 0.548 110 G N -2.030 106.712 108.800 -0.097 0.000 2.157 110 G HA2 -0.274 3.651 3.960 -0.059 0.000 0.239 110 G HA3 -0.274 3.651 3.960 -0.059 0.000 0.239 110 G C -0.191 174.600 174.900 -0.182 0.000 0.982 110 G CA 0.404 45.432 45.100 -0.120 0.000 0.650 110 G HN 0.418 nan 8.290 nan 0.000 0.527 111 L N 0.815 121.913 121.223 -0.208 0.000 2.401 111 L HA 0.546 4.850 4.340 -0.059 0.000 0.266 111 L C -2.274 174.475 176.870 -0.201 0.000 0.991 111 L CA -2.655 52.002 54.840 -0.305 0.000 0.818 111 L CB 2.740 44.438 42.059 -0.602 0.000 1.321 111 L HN -0.155 nan 8.230 nan 0.000 0.413 112 P HA 0.019 nan 4.420 nan 0.000 0.271 112 P C 0.224 177.240 177.300 -0.474 0.000 1.226 112 P CA 0.001 62.803 63.100 -0.497 0.000 0.765 112 P CB 1.189 32.331 31.700 -0.931 0.000 0.835 113 V N -0.225 119.559 119.914 -0.218 0.000 3.432 113 V HA 0.385 4.469 4.120 -0.059 0.000 0.298 113 V C 0.056 176.309 176.094 0.264 0.000 1.464 113 V CA 0.100 62.433 62.300 0.054 0.000 1.046 113 V CB -1.086 30.791 31.823 0.089 0.000 0.887 113 V HN 0.650 nan 8.190 nan 0.000 0.441 114 H N -0.282 118.847 119.070 0.097 0.000 3.129 114 H HA 0.598 5.121 4.556 -0.056 0.000 0.342 114 H C -2.005 173.416 175.328 0.155 0.000 1.092 114 H CA -0.541 55.618 56.048 0.185 0.000 1.310 114 H CB 1.722 31.531 29.762 0.077 0.000 1.932 114 H HN 0.225 nan 8.280 nan 0.000 0.507 115 L N 4.571 125.484 121.223 -0.517 0.000 2.276 115 L HA 0.275 4.580 4.340 -0.059 0.000 0.286 115 L C -0.507 175.882 176.870 -0.802 0.000 1.024 115 L CA -0.638 53.858 54.840 -0.574 0.000 0.826 115 L CB 0.659 42.121 42.059 -0.995 0.000 1.211 115 L HN 0.861 nan 8.230 nan 0.000 0.422 116 D N 3.634 123.756 120.400 -0.464 0.000 2.348 116 D HA -0.009 4.595 4.640 -0.059 0.000 0.259 116 D C 0.742 176.925 176.300 -0.196 0.000 1.296 116 D CA 0.115 53.983 54.000 -0.220 0.000 0.931 116 D CB 0.771 41.569 40.800 -0.003 0.000 1.067 116 D HN 0.480 nan 8.370 nan 0.000 0.503 117 Q N 2.091 121.775 119.800 -0.193 0.000 2.373 117 Q HA -0.045 4.260 4.340 -0.059 0.000 0.206 117 Q C 1.592 177.554 176.000 -0.064 0.000 0.942 117 Q CA 0.021 55.739 55.803 -0.143 0.000 0.953 117 Q CB 0.347 29.007 28.738 -0.131 0.000 1.022 117 Q HN 0.614 nan 8.270 nan 0.000 0.502 118 S N -0.231 115.449 115.700 -0.033 0.000 2.447 118 S HA -0.031 4.404 4.470 -0.059 0.000 0.233 118 S C 1.397 175.993 174.600 -0.006 0.000 1.006 118 S CA 0.711 58.910 58.200 -0.001 0.000 0.957 118 S CB 0.121 63.337 63.200 0.026 0.000 0.773 118 S HN 0.284 nan 8.310 nan 0.000 0.507 119 A N 0.695 123.499 122.820 -0.026 0.000 3.181 119 A HA 0.833 5.117 4.320 -0.059 0.000 0.293 119 A C 0.386 177.953 177.584 -0.029 0.000 1.346 119 A CA -0.014 52.008 52.037 -0.024 0.000 1.018 119 A CB -0.766 18.210 19.000 -0.040 0.000 1.093 119 A HN 0.949 nan 8.150 nan 0.000 0.629 120 A N 0.000 122.807 122.820 -0.022 0.000 2.254 120 A HA 0.000 4.285 4.320 -0.059 0.000 0.244 120 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 120 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486