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 3p0t_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMASIFTKI INRELPGRFV YEDDDVVAFL TIEPMTQGHT LVVPREEIDN DATA SEQUENCE WQDVDSAAFN RVMGVSQLIG KAVCKAFRTE RSGLIIAGLE VPHLHVHVFP DATA SEQUENCE TRSLSDFGFA NVDRNPSPES LDEAQAKIKA ALAQLA 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 -0.001 0.000 0.244 -1 G C 0.000 174.913 174.900 0.021 0.000 0.946 -1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 0 S N 0.012 115.726 115.700 0.023 0.000 2.584 0 S HA 0.386 4.856 4.470 -0.001 0.000 0.270 0 S C 1.834 176.456 174.600 0.037 0.000 1.346 0 S CA -0.258 57.957 58.200 0.024 0.000 1.018 0 S CB 1.040 64.252 63.200 0.020 0.000 0.899 0 S HN -0.034 nan 8.310 nan 0.000 0.542 1 M N 1.632 121.253 119.600 0.036 0.000 2.159 1 M HA -0.083 4.396 4.480 -0.001 0.000 0.263 1 M C 2.523 178.864 176.300 0.069 0.000 1.063 1 M CA 1.978 57.312 55.300 0.056 0.000 1.110 1 M CB -2.285 30.343 32.600 0.047 0.000 1.374 1 M HN 0.968 nan 8.290 nan 0.000 0.411 2 A N -0.728 122.110 122.820 0.031 0.000 1.898 2 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 2 A C 2.495 180.136 177.584 0.094 0.000 1.181 2 A CA 2.198 54.248 52.037 0.023 0.000 0.620 2 A CB -0.947 18.053 19.000 -0.000 0.000 0.819 2 A HN 0.481 nan 8.150 nan 0.000 0.442 3 S N -0.348 115.394 115.700 0.071 0.000 2.359 3 S HA -0.139 4.331 4.470 -0.001 0.000 0.224 3 S C 1.921 176.567 174.600 0.077 0.000 1.035 3 S CA 1.585 59.826 58.200 0.067 0.000 1.018 3 S CB -0.499 62.726 63.200 0.042 0.000 0.876 3 S HN 0.480 nan 8.310 nan 0.000 0.448 4 I N 0.244 120.860 120.570 0.077 0.000 2.252 4 I HA -0.111 4.058 4.170 -0.001 0.000 0.245 4 I C 2.147 178.307 176.117 0.072 0.000 1.102 4 I CA 1.303 62.637 61.300 0.057 0.000 1.385 4 I CB -0.452 37.579 38.000 0.052 0.000 1.064 4 I HN 0.350 nan 8.210 nan 0.000 0.414 5 F N 1.858 121.789 119.950 -0.032 0.000 2.095 5 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 5 F C 2.565 178.325 175.800 -0.065 0.000 1.104 5 F CA 2.155 60.134 58.000 -0.036 0.000 1.232 5 F CB -0.584 38.386 39.000 -0.049 0.000 0.987 5 F HN -0.065 nan 8.300 nan 0.000 0.475 6 T N 0.525 115.235 114.554 0.260 0.000 2.720 6 T HA -0.210 4.140 4.350 -0.001 0.000 0.268 6 T C 1.916 176.611 174.700 -0.008 0.000 1.037 6 T CA 1.824 64.005 62.100 0.135 0.000 1.144 6 T CB -0.257 68.705 68.868 0.157 0.000 0.864 6 T HN 0.251 nan 8.240 nan 0.000 0.444 7 K N 0.433 120.822 120.400 -0.020 0.000 2.057 7 K HA 0.032 4.352 4.320 -0.001 0.000 0.207 7 K C 2.208 178.733 176.600 -0.126 0.000 1.049 7 K CA 1.112 57.368 56.287 -0.053 0.000 0.931 7 K CB -0.274 32.205 32.500 -0.034 0.000 0.714 7 K HN 0.322 nan 8.250 nan 0.000 0.440 8 I N 0.972 121.405 120.570 -0.228 0.000 2.202 8 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 8 I C 2.212 178.106 176.117 -0.372 0.000 1.091 8 I CA 0.851 61.924 61.300 -0.378 0.000 1.368 8 I CB -0.189 37.400 38.000 -0.685 0.000 1.058 8 I HN 0.142 nan 8.210 nan 0.000 0.410 9 I N 1.212 121.511 120.570 -0.451 0.000 2.194 9 I HA -0.298 3.872 4.170 -0.001 0.000 0.246 9 I C 1.653 177.716 176.117 -0.090 0.000 1.093 9 I CA 1.733 62.889 61.300 -0.240 0.000 1.355 9 I CB -1.007 36.833 38.000 -0.266 0.000 1.046 9 I HN 0.373 nan 8.210 nan 0.000 0.413 10 N N 1.398 120.045 118.700 -0.088 0.000 2.461 10 N HA -0.053 4.687 4.740 -0.001 0.000 0.188 10 N C 0.162 175.629 175.510 -0.073 0.000 1.134 10 N CA 0.081 53.098 53.050 -0.056 0.000 0.878 10 N CB 0.118 38.588 38.487 -0.027 0.000 0.972 10 N HN 0.163 nan 8.380 nan 0.000 0.456 11 R N -0.139 120.306 120.500 -0.091 0.000 3.770 11 R HA -0.180 4.159 4.340 -0.001 0.000 0.305 11 R C 0.410 176.671 176.300 -0.064 0.000 1.184 11 R CA 0.523 56.570 56.100 -0.088 0.000 0.823 11 R CB -2.707 27.522 30.300 -0.119 0.000 1.285 11 R HN 0.514 nan 8.270 nan 0.000 0.499 12 E N -0.107 120.058 120.200 -0.058 0.000 2.250 12 E HA 0.155 4.505 4.350 -0.001 0.000 0.192 12 E C 0.598 177.174 176.600 -0.040 0.000 0.986 12 E CA 0.538 56.913 56.400 -0.041 0.000 0.849 12 E CB 0.274 29.955 29.700 -0.031 0.000 0.797 12 E HN 0.235 nan 8.360 nan 0.000 0.482 13 L N 1.546 122.737 121.223 -0.052 0.000 2.342 13 L HA 0.411 4.751 4.340 -0.001 0.000 0.271 13 L C -2.390 174.449 176.870 -0.051 0.000 1.008 13 L CA -2.637 52.174 54.840 -0.048 0.000 0.818 13 L CB 1.548 43.574 42.059 -0.055 0.000 1.296 13 L HN -0.176 nan 8.230 nan 0.000 0.427 14 P HA 0.207 nan 4.420 nan 0.000 0.268 14 P C -0.567 176.719 177.300 -0.024 0.000 1.205 14 P CA -0.153 62.938 63.100 -0.015 0.000 0.771 14 P CB 0.757 32.454 31.700 -0.005 0.000 0.858 15 G N 1.505 110.324 108.800 0.031 0.000 2.571 15 G HA2 0.521 4.481 3.960 -0.001 0.000 0.304 15 G HA3 0.521 4.481 3.960 -0.001 0.000 0.304 15 G C -1.057 173.915 174.900 0.121 0.000 1.314 15 G CA -0.882 44.212 45.100 -0.010 0.000 0.975 15 G HN 0.285 nan 8.290 nan 0.000 0.485 16 R N 1.272 121.800 120.500 0.047 0.000 2.522 16 R HA 0.260 4.600 4.340 -0.001 0.000 0.290 16 R C -0.793 175.571 176.300 0.108 0.000 1.216 16 R CA -0.378 55.788 56.100 0.109 0.000 1.250 16 R CB 0.349 30.695 30.300 0.077 0.000 1.143 16 R HN 0.350 nan 8.270 nan 0.000 0.553 17 F N 1.101 121.107 119.950 0.092 0.000 2.471 17 F HA -0.006 4.521 4.527 -0.000 0.000 0.353 17 F C 1.651 177.522 175.800 0.118 0.000 1.113 17 F CA -0.205 57.877 58.000 0.137 0.000 1.262 17 F CB 1.130 40.179 39.000 0.081 0.000 1.146 17 F HN 0.194 nan 8.300 nan 0.000 0.578 18 V N 0.502 120.582 119.914 0.275 0.000 3.612 18 V HA 0.342 4.461 4.120 -0.001 0.000 0.268 18 V C -0.738 175.523 176.094 0.279 0.000 1.365 18 V CA -0.164 62.268 62.300 0.221 0.000 1.044 18 V CB -0.498 31.423 31.823 0.164 0.000 0.820 18 V HN 0.676 nan 8.190 nan 0.000 0.444 19 Y N 0.650 121.054 120.300 0.173 0.000 2.521 19 Y HA 0.689 5.239 4.550 -0.000 0.000 0.332 19 Y C -1.473 174.536 175.900 0.182 0.000 1.121 19 Y CA -0.565 57.617 58.100 0.136 0.000 1.037 19 Y CB 1.680 40.193 38.460 0.088 0.000 1.330 19 Y HN 0.208 nan 8.280 nan 0.000 0.452 20 E N 4.803 124.711 120.200 -0.486 0.000 2.291 20 E HA 0.318 4.668 4.350 -0.001 0.000 0.276 20 E C -2.156 174.151 176.600 -0.487 0.000 0.896 20 E CA -0.437 55.815 56.400 -0.246 0.000 0.774 20 E CB 1.835 31.461 29.700 -0.123 0.000 1.227 20 E HN 0.828 nan 8.360 nan 0.000 0.413 21 D N 1.976 122.277 120.400 -0.166 0.000 2.758 21 D HA 0.311 4.951 4.640 -0.001 0.000 0.279 21 D C 0.337 176.651 176.300 0.023 0.000 1.111 21 D CA -0.395 53.563 54.000 -0.070 0.000 1.109 21 D CB 0.235 41.057 40.800 0.037 0.000 1.428 21 D HN 0.122 nan 8.370 nan 0.000 0.586 22 D N -0.955 119.464 120.400 0.033 0.000 2.265 22 D HA -0.070 4.570 4.640 -0.001 0.000 0.208 22 D C 0.405 176.748 176.300 0.071 0.000 0.977 22 D CA 1.137 55.162 54.000 0.041 0.000 0.871 22 D CB 0.085 40.906 40.800 0.035 0.000 0.925 22 D HN 0.374 nan 8.370 nan 0.000 0.485 23 D N -0.954 119.507 120.400 0.102 0.000 2.469 23 D HA 0.095 4.735 4.640 -0.001 0.000 0.240 23 D C 0.097 176.491 176.300 0.157 0.000 1.087 23 D CA 0.233 54.305 54.000 0.119 0.000 0.876 23 D CB 1.897 42.762 40.800 0.108 0.000 1.160 23 D HN -0.035 nan 8.370 nan 0.000 0.497 24 V N 1.612 121.643 119.914 0.196 0.000 2.841 24 V HA 0.458 4.577 4.120 -0.001 0.000 0.310 24 V C -0.215 176.068 176.094 0.315 0.000 1.090 24 V CA -1.031 61.410 62.300 0.234 0.000 0.930 24 V CB 2.608 34.552 31.823 0.202 0.000 1.014 24 V HN -0.022 nan 8.190 nan 0.000 0.425 25 V N 0.712 120.812 119.914 0.310 0.000 3.001 25 V HA 1.092 5.211 4.120 -0.001 0.000 0.314 25 V C -0.272 176.004 176.094 0.302 0.000 1.099 25 V CA -0.767 61.773 62.300 0.401 0.000 0.989 25 V CB 1.922 34.041 31.823 0.493 0.000 1.040 25 V HN 1.479 nan 8.190 nan 0.000 0.434 26 A N 3.036 126.046 122.820 0.318 0.000 2.455 26 A HA 0.999 5.319 4.320 -0.001 0.000 0.300 26 A C -1.077 176.491 177.584 -0.028 0.000 1.040 26 A CA -0.506 51.555 52.037 0.040 0.000 0.697 26 A CB 1.485 20.506 19.000 0.035 0.000 1.265 26 A HN 2.046 nan 8.150 nan 0.000 0.407 27 F N 0.048 119.821 119.950 -0.295 0.000 2.645 27 F HA 0.742 5.269 4.527 -0.000 0.000 0.310 27 F C -1.122 174.526 175.800 -0.253 0.000 1.102 27 F CA -1.421 56.293 58.000 -0.475 0.000 0.952 27 F CB 0.923 39.204 39.000 -1.198 0.000 1.326 27 F HN 0.434 nan 8.300 nan 0.000 0.456 28 L N 2.194 123.431 121.223 0.024 0.000 2.453 28 L HA 0.243 4.582 4.340 -0.001 0.000 0.272 28 L C 0.878 177.772 176.870 0.040 0.000 1.182 28 L CA -0.059 54.787 54.840 0.010 0.000 0.858 28 L CB 0.784 42.868 42.059 0.042 0.000 1.120 28 L HN 0.894 nan 8.230 nan 0.000 0.474 29 T N 2.649 117.143 114.554 -0.100 0.000 2.918 29 T HA 0.206 4.556 4.350 -0.001 0.000 0.302 29 T C 1.243 175.909 174.700 -0.057 0.000 1.045 29 T CA -0.458 61.584 62.100 -0.097 0.000 1.114 29 T CB 0.489 69.162 68.868 -0.326 0.000 0.965 29 T HN 0.524 nan 8.240 nan 0.000 0.540 30 I N 0.908 121.478 120.570 0.001 0.000 3.111 30 I HA 0.287 4.457 4.170 -0.001 0.000 0.272 30 I C 0.713 176.814 176.117 -0.027 0.000 1.268 30 I CA 0.852 62.149 61.300 -0.005 0.000 1.467 30 I CB -0.066 37.945 38.000 0.017 0.000 1.087 30 I HN 0.524 nan 8.210 nan 0.000 0.467 31 E N 3.636 123.802 120.200 -0.056 0.000 3.303 31 E HA 0.329 4.678 4.350 -0.001 0.000 0.215 31 E C -2.482 174.043 176.600 -0.126 0.000 1.181 31 E CA -2.019 54.350 56.400 -0.051 0.000 0.998 31 E CB 0.755 30.463 29.700 0.013 0.000 1.312 31 E HN 0.278 nan 8.360 nan 0.000 0.412 32 P HA 0.037 nan 4.420 nan 0.000 0.271 32 P C 0.539 177.804 177.300 -0.059 0.000 1.216 32 P CA 0.046 63.078 63.100 -0.113 0.000 0.771 32 P CB 1.077 32.730 31.700 -0.078 0.000 0.864 33 M N 1.135 120.742 119.600 0.013 0.000 2.175 33 M HA -0.030 4.449 4.480 -0.001 0.000 0.264 33 M C 1.089 177.168 176.300 -0.368 0.000 1.063 33 M CA 1.668 56.739 55.300 -0.382 0.000 1.119 33 M CB -0.407 31.615 32.600 -0.963 0.000 1.377 33 M HN 0.480 nan 8.290 nan 0.000 0.415 34 T N -3.454 110.915 114.554 -0.309 0.000 2.864 34 T HA 0.279 4.628 4.350 -0.001 0.000 0.299 34 T C -0.783 173.793 174.700 -0.206 0.000 1.166 34 T CA -1.072 60.888 62.100 -0.233 0.000 1.007 34 T CB 2.052 70.787 68.868 -0.221 0.000 1.219 34 T HN 0.162 nan 8.240 nan 0.000 0.506 35 Q N -0.084 119.559 119.800 -0.263 0.000 2.300 35 Q HA 0.384 4.724 4.340 -0.001 0.000 0.280 35 Q C 1.308 176.926 176.000 -0.636 0.000 1.033 35 Q CA 1.583 57.190 55.803 -0.328 0.000 0.903 35 Q CB -0.225 28.348 28.738 -0.276 0.000 1.195 35 Q HN 1.456 nan 8.270 nan 0.000 0.386 36 G N 2.770 111.368 108.800 -0.337 0.000 2.179 36 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.220 36 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.220 36 G C -0.133 174.782 174.900 0.025 0.000 0.990 36 G CA 0.187 45.162 45.100 -0.208 0.000 0.646 36 G HN 0.916 nan 8.290 nan 0.000 0.517 37 H N 1.437 120.452 119.070 -0.092 0.000 3.091 37 H HA 0.460 5.015 4.556 -0.001 0.000 0.289 37 H C -0.240 175.094 175.328 0.010 0.000 0.995 37 H CA 0.905 56.955 56.048 0.004 0.000 1.461 37 H CB 0.418 30.134 29.762 -0.077 0.000 1.510 37 H HN 0.136 nan 8.280 nan 0.000 0.546 38 T N 6.639 121.387 114.554 0.324 0.000 2.885 38 T HA 0.343 4.693 4.350 -0.001 0.000 0.285 38 T C -0.282 174.444 174.700 0.044 0.000 1.019 38 T CA -0.810 61.342 62.100 0.086 0.000 1.010 38 T CB 1.227 70.115 68.868 0.033 0.000 1.022 38 T HN 0.458 nan 8.240 nan 0.000 0.466 39 L N 2.524 123.588 121.223 -0.264 0.000 2.307 39 L HA 0.657 4.997 4.340 -0.001 0.000 0.284 39 L C -0.662 175.987 176.870 -0.368 0.000 1.023 39 L CA -1.113 53.521 54.840 -0.343 0.000 0.810 39 L CB 1.648 43.347 42.059 -0.601 0.000 1.231 39 L HN 0.307 nan 8.230 nan 0.000 0.423 40 V N 4.316 124.131 119.914 -0.165 0.000 2.384 40 V HA 0.484 4.604 4.120 -0.001 0.000 0.287 40 V C -0.153 175.950 176.094 0.015 0.000 1.020 40 V CA -0.532 61.713 62.300 -0.091 0.000 0.850 40 V CB 2.081 33.850 31.823 -0.089 0.000 0.987 40 V HN 0.461 nan 8.190 nan 0.000 0.436 41 V N 7.126 127.086 119.914 0.075 0.000 2.569 41 V HA 0.428 4.548 4.120 -0.001 0.000 0.301 41 V C -2.448 173.795 176.094 0.248 0.000 1.044 41 V CA -1.776 60.646 62.300 0.204 0.000 0.874 41 V CB 2.467 34.399 31.823 0.182 0.000 1.002 41 V HN 0.697 nan 8.190 nan 0.000 0.424 42 P HA 0.255 nan 4.420 nan 0.000 0.271 42 P C 0.419 177.943 177.300 0.374 0.000 1.216 42 P CA -0.159 63.113 63.100 0.287 0.000 0.776 42 P CB 1.155 33.007 31.700 0.254 0.000 0.881 43 R N 0.981 121.642 120.500 0.269 0.000 2.096 43 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 43 R C 1.134 177.596 176.300 0.270 0.000 1.127 43 R CA 0.946 57.198 56.100 0.254 0.000 0.968 43 R CB -0.216 30.184 30.300 0.167 0.000 0.861 43 R HN 0.616 nan 8.270 nan 0.000 0.440 44 E N 1.871 122.189 120.200 0.196 0.000 2.442 44 E HA -0.101 4.249 4.350 -0.001 0.000 0.262 44 E C -0.558 176.059 176.600 0.029 0.000 1.004 44 E CA -0.068 56.400 56.400 0.114 0.000 0.928 44 E CB 0.575 30.326 29.700 0.085 0.000 0.937 44 E HN -0.011 nan 8.360 nan 0.000 0.446 45 E N 4.684 124.868 120.200 -0.028 0.000 1.791 45 E HA 0.128 4.478 4.350 -0.001 0.000 0.263 45 E C -0.149 176.341 176.600 -0.184 0.000 1.213 45 E CA 0.243 56.528 56.400 -0.192 0.000 0.991 45 E CB -0.777 28.896 29.700 -0.044 0.000 1.068 45 E HN 0.352 nan 8.360 nan 0.000 0.417 46 I N -1.650 118.757 120.570 -0.271 0.000 2.934 46 I HA 0.685 4.855 4.170 -0.001 0.000 0.306 46 I C -0.361 175.699 176.117 -0.095 0.000 1.110 46 I CA -1.070 60.165 61.300 -0.109 0.000 1.019 46 I CB 2.783 40.777 38.000 -0.009 0.000 1.227 46 I HN -0.119 nan 8.210 nan 0.000 0.434 47 D N 1.500 121.894 120.400 -0.010 0.000 2.643 47 D HA 0.397 5.037 4.640 -0.001 0.000 0.283 47 D C -1.497 174.830 176.300 0.045 0.000 1.242 47 D CA -0.417 53.608 54.000 0.042 0.000 0.863 47 D CB 1.902 42.716 40.800 0.023 0.000 1.382 47 D HN 0.865 nan 8.370 nan 0.000 0.444 48 N N 1.303 120.043 118.700 0.066 0.000 2.590 48 N HA -0.145 4.595 4.740 -0.001 0.000 0.273 48 N C 1.129 176.592 175.510 -0.079 0.000 1.210 48 N CA 0.630 53.665 53.050 -0.024 0.000 0.676 48 N CB -0.741 37.690 38.487 -0.093 0.000 0.881 48 N HN 0.541 nan 8.380 nan 0.000 0.550 49 W N 1.932 123.244 121.300 0.021 0.000 2.305 49 W HA -0.349 4.310 4.660 -0.001 0.000 0.308 49 W C 1.647 178.066 176.519 -0.167 0.000 1.226 49 W CA 1.976 59.343 57.345 0.036 0.000 1.253 49 W CB -0.878 28.671 29.460 0.148 0.000 1.146 49 W HN 0.635 nan 8.180 nan 0.000 0.507 50 Q N 0.617 119.691 119.800 -1.209 0.000 2.364 50 Q HA -0.146 4.194 4.340 -0.001 0.000 0.207 50 Q C 0.682 176.323 176.000 -0.598 0.000 0.970 50 Q CA 1.647 56.733 55.803 -1.196 0.000 0.888 50 Q CB -0.821 27.035 28.738 -1.470 0.000 0.951 50 Q HN 0.280 nan 8.270 nan 0.000 0.469 51 D N 0.580 120.728 120.400 -0.420 0.000 2.369 51 D HA 0.150 4.790 4.640 -0.001 0.000 0.211 51 D C -0.057 176.139 176.300 -0.173 0.000 1.077 51 D CA -0.076 53.770 54.000 -0.256 0.000 0.842 51 D CB 0.813 41.499 40.800 -0.191 0.000 0.947 51 D HN -0.001 nan 8.370 nan 0.000 0.509 52 V N 2.160 121.973 119.914 -0.169 0.000 2.637 52 V HA -0.009 4.110 4.120 -0.001 0.000 0.296 52 V C 0.554 176.623 176.094 -0.043 0.000 1.046 52 V CA -0.757 61.516 62.300 -0.044 0.000 1.066 52 V CB 1.049 32.934 31.823 0.103 0.000 0.968 52 V HN 0.149 nan 8.190 nan 0.000 0.483 53 D N 3.286 123.696 120.400 0.018 0.000 2.419 53 D HA -0.024 4.615 4.640 -0.001 0.000 0.236 53 D C 1.357 177.715 176.300 0.096 0.000 1.165 53 D CA 0.574 54.594 54.000 0.033 0.000 0.882 53 D CB 0.989 41.812 40.800 0.040 0.000 1.201 53 D HN 0.582 nan 8.370 nan 0.000 0.443 54 S N 2.374 118.126 115.700 0.088 0.000 2.383 54 S HA -0.174 4.295 4.470 -0.001 0.000 0.227 54 S C 2.116 176.813 174.600 0.161 0.000 1.026 54 S CA 0.626 58.917 58.200 0.151 0.000 0.981 54 S CB -0.837 62.426 63.200 0.105 0.000 0.818 54 S HN 0.661 nan 8.310 nan 0.000 0.472 55 A N 2.636 125.522 122.820 0.110 0.000 1.859 55 A HA 0.133 4.452 4.320 -0.001 0.000 0.217 55 A C 2.610 180.262 177.584 0.113 0.000 1.198 55 A CA 2.235 54.328 52.037 0.094 0.000 0.629 55 A CB -1.654 17.388 19.000 0.070 0.000 0.830 55 A HN 0.906 nan 8.150 nan 0.000 0.446 56 A N -1.718 121.180 122.820 0.130 0.000 1.902 56 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 56 A C 2.080 179.777 177.584 0.188 0.000 1.181 56 A CA 1.673 53.796 52.037 0.143 0.000 0.623 56 A CB -0.712 18.371 19.000 0.137 0.000 0.818 56 A HN 0.643 nan 8.150 nan 0.000 0.443 57 F N 1.480 121.471 119.950 0.070 0.000 2.134 57 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 57 F C 1.948 177.788 175.800 0.067 0.000 1.097 57 F CA 1.904 59.954 58.000 0.083 0.000 1.264 57 F CB -0.250 38.807 39.000 0.095 0.000 1.001 57 F HN 0.205 nan 8.300 nan 0.000 0.479 58 N N 0.310 119.062 118.700 0.086 0.000 2.244 58 N HA -0.091 4.649 4.740 -0.001 0.000 0.183 58 N C 1.937 177.415 175.510 -0.053 0.000 1.016 58 N CA 0.887 53.925 53.050 -0.020 0.000 0.866 58 N CB -0.322 38.204 38.487 0.065 0.000 0.980 58 N HN 0.353 nan 8.380 nan 0.000 0.430 59 R N 0.194 120.691 120.500 -0.005 0.000 2.081 59 R HA 0.002 4.342 4.340 -0.001 0.000 0.235 59 R C 2.022 178.295 176.300 -0.046 0.000 1.131 59 R CA 0.884 56.984 56.100 -0.001 0.000 0.960 59 R CB -0.434 29.895 30.300 0.048 0.000 0.856 59 R HN 0.034 nan 8.270 nan 0.000 0.436 60 V N 1.213 121.086 119.914 -0.070 0.000 2.343 60 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 60 V C 2.429 178.399 176.094 -0.206 0.000 1.051 60 V CA 1.505 63.740 62.300 -0.108 0.000 1.036 60 V CB -0.351 31.427 31.823 -0.074 0.000 0.654 60 V HN 0.289 nan 8.190 nan 0.000 0.451 61 M N 0.382 119.793 119.600 -0.315 0.000 2.117 61 M HA -0.097 4.383 4.480 -0.001 0.000 0.262 61 M C 2.378 178.566 176.300 -0.187 0.000 1.065 61 M CA 2.153 57.271 55.300 -0.303 0.000 1.114 61 M CB -1.879 30.516 32.600 -0.343 0.000 1.361 61 M HN 0.443 nan 8.290 nan 0.000 0.408 62 G N -0.068 108.646 108.800 -0.143 0.000 2.446 62 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.217 62 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.217 62 G C 1.632 176.441 174.900 -0.151 0.000 1.168 62 G CA 1.080 46.114 45.100 -0.111 0.000 0.771 62 G HN 0.363 nan 8.290 nan 0.000 0.551 63 V N 1.080 120.880 119.914 -0.190 0.000 2.515 63 V HA -0.156 3.963 4.120 -0.001 0.000 0.250 63 V C 3.080 179.013 176.094 -0.268 0.000 1.058 63 V CA 2.057 64.162 62.300 -0.326 0.000 1.064 63 V CB -0.392 31.197 31.823 -0.389 0.000 0.675 63 V HN 0.350 nan 8.190 nan 0.000 0.461 64 S N -0.493 115.087 115.700 -0.199 0.000 2.368 64 S HA -0.261 4.209 4.470 -0.001 0.000 0.225 64 S C 1.994 176.503 174.600 -0.152 0.000 1.030 64 S CA 1.493 59.591 58.200 -0.169 0.000 0.999 64 S CB -0.288 62.812 63.200 -0.166 0.000 0.844 64 S HN 0.664 nan 8.310 nan 0.000 0.459 65 Q N 0.187 119.902 119.800 -0.142 0.000 2.084 65 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 65 Q C 2.292 178.230 176.000 -0.104 0.000 0.978 65 Q CA 1.075 56.811 55.803 -0.112 0.000 0.844 65 Q CB -0.350 28.333 28.738 -0.093 0.000 0.898 65 Q HN 0.380 nan 8.270 nan 0.000 0.426 66 L N 0.784 121.930 121.223 -0.128 0.000 2.017 66 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 66 L C 1.999 178.810 176.870 -0.099 0.000 1.073 66 L CA 1.553 56.325 54.840 -0.115 0.000 0.745 66 L CB -0.424 41.535 42.059 -0.166 0.000 0.894 66 L HN 0.182 nan 8.230 nan 0.000 0.432 67 I N -0.027 120.464 120.570 -0.131 0.000 2.226 67 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 67 I C 2.592 178.678 176.117 -0.052 0.000 1.100 67 I CA 1.384 62.636 61.300 -0.081 0.000 1.374 67 I CB -2.251 35.691 38.000 -0.097 0.000 1.057 67 I HN 0.405 nan 8.210 nan 0.000 0.413 68 G N 1.094 109.845 108.800 -0.080 0.000 2.446 68 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 68 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 68 G C 1.822 176.695 174.900 -0.045 0.000 1.168 68 G CA 0.640 45.692 45.100 -0.079 0.000 0.771 68 G HN 0.345 nan 8.290 nan 0.000 0.551 69 K N 0.513 120.888 120.400 -0.042 0.000 2.063 69 K HA -0.003 4.317 4.320 -0.001 0.000 0.208 69 K C 2.947 179.544 176.600 -0.006 0.000 1.048 69 K CA 1.056 57.328 56.287 -0.024 0.000 0.928 69 K CB -0.227 32.257 32.500 -0.026 0.000 0.713 69 K HN 0.290 nan 8.250 nan 0.000 0.442 70 A N 1.143 123.963 122.820 -0.000 0.000 1.930 70 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 70 A C 2.362 179.974 177.584 0.047 0.000 1.175 70 A CA 1.710 53.757 52.037 0.016 0.000 0.627 70 A CB -0.713 18.303 19.000 0.027 0.000 0.815 70 A HN 0.221 nan 8.150 nan 0.000 0.443 71 V N -2.906 117.062 119.914 0.090 0.000 2.453 71 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 71 V C 2.257 178.482 176.094 0.218 0.000 1.048 71 V CA 1.718 64.156 62.300 0.230 0.000 1.049 71 V CB -1.678 30.267 31.823 0.203 0.000 0.672 71 V HN 0.519 nan 8.190 nan 0.000 0.457 72 C N 0.966 120.320 119.300 0.091 0.000 2.413 72 C HA -0.033 4.427 4.460 -0.001 0.000 0.276 72 C C 3.408 178.428 174.990 0.050 0.000 1.236 72 C CA 2.066 61.123 59.018 0.064 0.000 1.735 72 C CB -1.267 26.482 27.740 0.016 0.000 2.031 72 C HN 0.765 nan 8.230 nan 0.000 0.474 73 K N 0.362 120.772 120.400 0.017 0.000 2.025 73 K HA 0.097 4.416 4.320 -0.001 0.000 0.207 73 K C 2.124 178.682 176.600 -0.070 0.000 1.049 73 K CA 1.800 58.076 56.287 -0.019 0.000 0.933 73 K CB -1.181 31.304 32.500 -0.025 0.000 0.714 73 K HN 0.584 nan 8.250 nan 0.000 0.438 74 A N -0.263 122.481 122.820 -0.127 0.000 1.933 74 A HA 0.178 4.498 4.320 -0.001 0.000 0.218 74 A C 1.886 179.111 177.584 -0.598 0.000 1.175 74 A CA 1.500 53.298 52.037 -0.397 0.000 0.628 74 A CB -0.316 18.350 19.000 -0.557 0.000 0.814 74 A HN 0.522 nan 8.150 nan 0.000 0.444 75 F N -1.113 118.839 119.950 0.003 0.000 2.639 75 F HA 0.319 4.845 4.527 -0.000 0.000 0.302 75 F C 0.619 176.420 175.800 0.001 0.000 1.097 75 F CA -0.279 57.724 58.000 0.004 0.000 1.294 75 F CB 0.143 39.147 39.000 0.008 0.000 1.027 75 F HN 0.081 nan 8.300 nan 0.000 0.550 76 R N 0.934 121.484 120.500 0.083 0.000 3.264 76 R HA -0.162 4.178 4.340 -0.001 0.000 0.251 76 R C -0.282 176.060 176.300 0.070 0.000 0.971 76 R CA 0.815 56.948 56.100 0.054 0.000 0.658 76 R CB -2.632 27.687 30.300 0.033 0.000 1.095 76 R HN 0.355 nan 8.270 nan 0.000 0.443 77 T N -4.213 110.389 114.554 0.080 0.000 2.855 77 T HA 0.283 4.633 4.350 -0.001 0.000 0.281 77 T C 1.049 175.768 174.700 0.032 0.000 1.007 77 T CA -0.967 61.167 62.100 0.056 0.000 1.009 77 T CB 2.591 71.495 68.868 0.061 0.000 0.983 77 T HN 0.280 nan 8.240 nan 0.000 0.455 78 E N 1.528 121.740 120.200 0.020 0.000 2.077 78 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 78 E C 0.411 177.011 176.600 -0.000 0.000 0.989 78 E CA 0.788 57.193 56.400 0.009 0.000 0.800 78 E CB 0.287 29.991 29.700 0.006 0.000 0.746 78 E HN 0.541 nan 8.360 nan 0.000 0.452 79 R N 0.005 120.505 120.500 0.000 0.000 2.778 79 R HA 0.328 4.667 4.340 -0.001 0.000 0.277 79 R C -0.767 175.505 176.300 -0.047 0.000 0.977 79 R CA -0.413 55.676 56.100 -0.018 0.000 0.950 79 R CB 2.071 32.371 30.300 0.000 0.000 1.165 79 R HN 0.018 nan 8.270 nan 0.000 0.474 80 S N -0.343 115.298 115.700 -0.100 0.000 2.536 80 S HA 0.671 5.141 4.470 -0.001 0.000 0.298 80 S C -0.050 174.354 174.600 -0.326 0.000 1.083 80 S CA -0.906 57.161 58.200 -0.222 0.000 0.995 80 S CB 2.081 65.160 63.200 -0.201 0.000 1.058 80 S HN 0.710 nan 8.310 nan 0.000 0.488 81 G N 0.596 108.938 108.800 -0.764 0.000 2.425 81 G HA2 0.629 4.588 3.960 -0.001 0.000 0.302 81 G HA3 0.629 4.588 3.960 -0.001 0.000 0.302 81 G C -1.334 173.035 174.900 -0.885 0.000 1.159 81 G CA -0.899 43.692 45.100 -0.848 0.000 0.865 81 G HN 0.915 nan 8.290 nan 0.000 0.515 82 L N 1.246 122.266 121.223 -0.339 0.000 2.436 82 L HA 0.742 5.082 4.340 -0.001 0.000 0.268 82 L C -1.112 175.752 176.870 -0.009 0.000 0.974 82 L CA -0.824 53.899 54.840 -0.195 0.000 0.826 82 L CB 1.695 43.662 42.059 -0.154 0.000 1.291 82 L HN 0.425 nan 8.230 nan 0.000 0.406 83 I N 5.461 126.080 120.570 0.081 0.000 2.686 83 I HA 0.475 4.645 4.170 -0.001 0.000 0.295 83 I C -0.952 175.243 176.117 0.131 0.000 1.114 83 I CA -0.579 60.799 61.300 0.131 0.000 1.038 83 I CB 2.408 40.518 38.000 0.184 0.000 1.238 83 I HN 0.464 nan 8.210 nan 0.000 0.420 84 I N 4.095 124.654 120.570 -0.018 0.000 2.466 84 I HA 0.614 4.784 4.170 -0.001 0.000 0.289 84 I C 0.382 176.508 176.117 0.017 0.000 1.026 84 I CA -0.140 61.110 61.300 -0.083 0.000 1.078 84 I CB 1.979 39.724 38.000 -0.425 0.000 1.249 84 I HN 0.777 nan 8.210 nan 0.000 0.429 85 A N 3.988 126.875 122.820 0.112 0.000 1.848 85 A HA 0.683 5.003 4.320 -0.001 0.000 0.184 85 A C 1.379 179.029 177.584 0.110 0.000 1.946 85 A CA 0.596 52.720 52.037 0.144 0.000 1.093 85 A CB -0.250 18.866 19.000 0.193 0.000 1.014 85 A HN 1.143 nan 8.150 nan 0.000 0.638 86 G N -0.684 108.157 108.800 0.068 0.000 2.175 86 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 86 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 86 G C 0.828 175.769 174.900 0.068 0.000 0.982 86 G CA 0.518 45.672 45.100 0.089 0.000 0.641 86 G HN 0.528 nan 8.290 nan 0.000 0.527 87 L N -0.174 121.051 121.223 0.003 0.000 2.313 87 L HA 0.155 4.495 4.340 -0.001 0.000 0.214 87 L C 2.529 179.370 176.870 -0.048 0.000 1.119 87 L CA 1.563 56.379 54.840 -0.039 0.000 0.809 87 L CB -0.177 41.823 42.059 -0.097 0.000 0.933 87 L HN 0.407 nan 8.230 nan 0.000 0.449 88 E N -1.113 119.064 120.200 -0.039 0.000 2.201 88 E HA 0.090 4.440 4.350 -0.001 0.000 0.193 88 E C -0.115 176.466 176.600 -0.031 0.000 0.957 88 E CA 0.237 56.617 56.400 -0.034 0.000 0.858 88 E CB 0.809 30.492 29.700 -0.027 0.000 0.816 88 E HN 0.088 nan 8.360 nan 0.000 0.475 89 V N 2.871 122.771 119.914 -0.023 0.000 2.482 89 V HA 0.211 4.330 4.120 -0.001 0.000 0.295 89 V C -2.464 173.588 176.094 -0.071 0.000 1.026 89 V CA -1.431 60.762 62.300 -0.177 0.000 0.856 89 V CB 2.061 33.476 31.823 -0.679 0.000 1.001 89 V HN 0.028 nan 8.190 nan 0.000 0.424 90 P HA 0.252 nan 4.420 nan 0.000 0.212 90 P C -0.573 176.771 177.300 0.074 0.000 1.816 90 P CA 0.195 63.312 63.100 0.029 0.000 0.944 90 P CB -0.364 31.349 31.700 0.021 0.000 1.896 91 H N 0.451 119.495 119.070 -0.043 0.000 2.966 91 H HA 0.332 4.888 4.556 -0.001 0.000 0.347 91 H C -0.632 174.797 175.328 0.168 0.000 1.048 91 H CA -1.069 55.006 56.048 0.044 0.000 1.295 91 H CB 1.366 31.150 29.762 0.036 0.000 1.744 91 H HN -0.062 nan 8.280 nan 0.000 0.513 92 L N 6.791 128.241 121.223 0.378 0.000 2.640 92 L HA 0.081 4.421 4.340 -0.001 0.000 0.280 92 L C -0.759 176.399 176.870 0.480 0.000 1.229 92 L CA 0.859 55.919 54.840 0.366 0.000 0.919 92 L CB -0.234 42.000 42.059 0.291 0.000 1.168 92 L HN 0.742 nan 8.230 nan 0.000 0.496 93 H N 3.244 122.399 119.070 0.141 0.000 3.029 93 H HA 0.499 5.055 4.556 -0.000 0.000 0.358 93 H C -1.589 173.706 175.328 -0.054 0.000 1.129 93 H CA -1.113 54.968 56.048 0.055 0.000 1.230 93 H CB 0.442 30.232 29.762 0.048 0.000 1.827 93 H HN 0.356 nan 8.280 nan 0.000 0.530 94 V N 3.715 123.582 119.914 -0.079 0.000 2.398 94 V HA 0.179 4.299 4.120 -0.001 0.000 0.286 94 V C 0.288 176.319 176.094 -0.106 0.000 1.026 94 V CA -0.664 61.563 62.300 -0.121 0.000 0.868 94 V CB 1.103 32.871 31.823 -0.091 0.000 0.982 94 V HN 0.736 nan 8.190 nan 0.000 0.443 95 H N 3.511 122.617 119.070 0.060 0.000 2.690 95 H HA 0.482 5.038 4.556 -0.001 0.000 0.314 95 H C -0.707 174.630 175.328 0.016 0.000 1.069 95 H CA -0.140 56.004 56.048 0.160 0.000 1.436 95 H CB 1.743 31.647 29.762 0.236 0.000 1.462 95 H HN 0.379 nan 8.280 nan 0.000 0.511 96 V N 6.065 126.045 119.914 0.110 0.000 2.577 96 V HA 0.326 4.446 4.120 -0.001 0.000 0.303 96 V C -0.650 175.409 176.094 -0.058 0.000 1.042 96 V CA -0.836 61.398 62.300 -0.109 0.000 0.872 96 V CB 1.044 32.807 31.823 -0.100 0.000 0.998 96 V HN 0.656 nan 8.190 nan 0.000 0.423 97 F N 4.124 123.927 119.950 -0.245 0.000 2.641 97 F HA 0.887 5.413 4.527 -0.001 0.000 0.308 97 F C -3.126 172.532 175.800 -0.237 0.000 1.105 97 F CA -2.814 55.014 58.000 -0.286 0.000 0.964 97 F CB 1.776 40.471 39.000 -0.508 0.000 1.294 97 F HN 0.268 nan 8.300 nan 0.000 0.442 98 P HA 0.252 nan 4.420 nan 0.000 0.275 98 P C -0.733 176.553 177.300 -0.024 0.000 1.227 98 P CA 0.061 63.127 63.100 -0.058 0.000 0.781 98 P CB 1.824 33.513 31.700 -0.019 0.000 0.906 99 T N 1.698 116.234 114.554 -0.031 0.000 2.909 99 T HA 0.426 4.776 4.350 -0.001 0.000 0.299 99 T C 0.499 175.223 174.700 0.040 0.000 1.073 99 T CA -0.628 61.483 62.100 0.017 0.000 0.999 99 T CB 1.021 69.903 68.868 0.024 0.000 1.098 99 T HN 0.301 nan 8.240 nan 0.000 0.477 100 R N 1.437 121.966 120.500 0.048 0.000 2.487 100 R HA 0.385 4.724 4.340 -0.001 0.000 0.272 100 R C -0.267 176.072 176.300 0.065 0.000 0.928 100 R CA -0.190 55.939 56.100 0.049 0.000 1.077 100 R CB 0.988 31.305 30.300 0.030 0.000 1.265 100 R HN 0.469 nan 8.270 nan 0.000 0.537 101 S N -0.099 115.660 115.700 0.098 0.000 2.536 101 S HA 0.296 4.765 4.470 -0.001 0.000 0.271 101 S C 0.616 175.338 174.600 0.203 0.000 1.134 101 S CA -0.653 57.610 58.200 0.104 0.000 0.897 101 S CB 2.202 65.437 63.200 0.057 0.000 1.094 101 S HN 0.026 nan 8.310 nan 0.000 0.473 102 L N 1.734 123.050 121.223 0.155 0.000 2.127 102 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 102 L C 2.495 179.503 176.870 0.231 0.000 1.089 102 L CA 1.588 56.531 54.840 0.171 0.000 0.757 102 L CB -0.472 41.599 42.059 0.021 0.000 0.899 102 L HN 0.835 nan 8.230 nan 0.000 0.434 103 S N -1.457 114.319 115.700 0.126 0.000 2.447 103 S HA -0.168 4.301 4.470 -0.001 0.000 0.233 103 S C 1.415 176.039 174.600 0.041 0.000 1.006 103 S CA 1.018 59.260 58.200 0.071 0.000 0.957 103 S CB -0.388 62.827 63.200 0.026 0.000 0.773 103 S HN 0.395 nan 8.310 nan 0.000 0.507 104 D N 1.269 121.696 120.400 0.045 0.000 2.182 104 D HA 0.010 4.650 4.640 -0.001 0.000 0.201 104 D C -0.080 176.023 176.300 -0.328 0.000 0.986 104 D CA 0.657 54.560 54.000 -0.162 0.000 0.847 104 D CB -0.437 40.244 40.800 -0.199 0.000 0.942 104 D HN 0.434 nan 8.370 nan 0.000 0.467 105 F N 0.536 120.410 119.950 -0.125 0.000 2.467 105 F HA 0.442 4.969 4.527 0.000 0.000 0.362 105 F C 1.541 177.195 175.800 -0.244 0.000 1.090 105 F CA 0.465 58.373 58.000 -0.153 0.000 1.202 105 F CB 0.894 39.880 39.000 -0.023 0.000 1.113 105 F HN 0.010 nan 8.300 nan 0.000 0.541 106 G N 2.731 111.322 108.800 -0.348 0.000 2.440 106 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.684 106 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.684 106 G C -0.514 174.075 174.900 -0.517 0.000 1.309 106 G CA -1.058 43.836 45.100 -0.343 0.000 0.931 106 G HN 0.396 nan 8.290 nan 0.000 0.612 107 F N 1.029 120.938 119.950 -0.069 0.000 2.746 107 F HA 0.395 4.921 4.527 -0.001 0.000 0.297 107 F C 2.671 178.440 175.800 -0.052 0.000 1.113 107 F CA 1.189 59.147 58.000 -0.071 0.000 1.367 107 F CB 0.324 39.296 39.000 -0.047 0.000 1.111 107 F HN 0.689 nan 8.300 nan 0.000 0.590 108 A N -0.196 122.671 122.820 0.077 0.000 2.015 108 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 108 A C 1.150 178.737 177.584 0.005 0.000 1.163 108 A CA 1.624 53.688 52.037 0.046 0.000 0.646 108 A CB -0.408 18.612 19.000 0.034 0.000 0.806 108 A HN 0.286 nan 8.150 nan 0.000 0.448 109 N N -0.350 118.326 118.700 -0.039 0.000 2.703 109 N HA 0.264 5.004 4.740 -0.001 0.000 0.283 109 N C -0.497 174.961 175.510 -0.086 0.000 1.851 109 N CA -0.023 52.998 53.050 -0.049 0.000 0.826 109 N CB 0.746 39.208 38.487 -0.041 0.000 1.239 109 N HN 0.211 nan 8.380 nan 0.000 0.495 110 V N -1.292 118.576 119.914 -0.077 0.000 3.096 110 V HA 0.332 4.451 4.120 -0.001 0.000 0.306 110 V C 0.499 176.563 176.094 -0.051 0.000 1.088 110 V CA -0.491 61.761 62.300 -0.080 0.000 1.129 110 V CB 0.921 32.721 31.823 -0.038 0.000 1.014 110 V HN 0.291 nan 8.190 nan 0.000 0.486 111 D N 2.369 122.735 120.400 -0.057 0.000 2.365 111 D HA 0.268 4.908 4.640 -0.001 0.000 0.237 111 D C 1.110 177.394 176.300 -0.027 0.000 1.190 111 D CA -0.181 53.794 54.000 -0.041 0.000 0.867 111 D CB 0.957 41.727 40.800 -0.050 0.000 1.050 111 D HN 0.636 nan 8.370 nan 0.000 0.491 112 R N 2.672 123.164 120.500 -0.013 0.000 2.240 112 R HA 0.026 4.366 4.340 -0.001 0.000 0.203 112 R C 0.391 176.689 176.300 -0.003 0.000 1.011 112 R CA 0.203 56.302 56.100 -0.003 0.000 1.007 112 R CB 0.142 30.446 30.300 0.005 0.000 0.911 112 R HN 0.158 nan 8.270 nan 0.000 0.468 113 N N 0.896 119.592 118.700 -0.007 0.000 2.726 113 N HA 0.141 4.881 4.740 -0.001 0.000 0.253 113 N C -2.771 172.735 175.510 -0.007 0.000 1.530 113 N CA -1.894 51.153 53.050 -0.004 0.000 0.772 113 N CB 0.931 39.417 38.487 -0.001 0.000 1.220 113 N HN -0.090 nan 8.380 nan 0.000 0.508 114 P HA 0.158 nan 4.420 nan 0.000 0.275 114 P C -0.109 177.190 177.300 -0.001 0.000 1.228 114 P CA -0.148 62.947 63.100 -0.009 0.000 0.786 114 P CB 0.685 32.376 31.700 -0.015 0.000 0.927 115 S N 2.254 117.956 115.700 0.003 0.000 2.558 115 S HA 0.078 4.547 4.470 -0.001 0.000 0.288 115 S C -1.609 172.999 174.600 0.013 0.000 1.318 115 S CA -0.667 57.538 58.200 0.008 0.000 1.056 115 S CB -0.299 62.907 63.200 0.010 0.000 0.853 115 S HN 0.291 nan 8.310 nan 0.000 0.505 116 P HA -0.177 nan 4.420 nan 0.000 0.216 116 P C 1.488 178.802 177.300 0.024 0.000 1.150 116 P CA 1.614 64.725 63.100 0.017 0.000 0.843 116 P CB 0.037 31.745 31.700 0.014 0.000 0.787 117 E N 0.242 120.456 120.200 0.023 0.000 2.051 117 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 117 E C 2.013 178.638 176.600 0.041 0.000 0.991 117 E CA 2.142 58.560 56.400 0.029 0.000 0.799 117 E CB -0.566 29.149 29.700 0.025 0.000 0.748 117 E HN 0.244 nan 8.360 nan 0.000 0.449 118 S N 0.699 116.423 115.700 0.040 0.000 2.368 118 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 118 S C 2.138 176.779 174.600 0.070 0.000 1.030 118 S CA 1.284 59.517 58.200 0.054 0.000 0.999 118 S CB -0.677 62.542 63.200 0.032 0.000 0.844 118 S HN 0.356 nan 8.310 nan 0.000 0.459 119 L N 1.409 122.663 121.223 0.051 0.000 2.027 119 L HA -0.081 4.259 4.340 -0.001 0.000 0.206 119 L C 2.598 179.511 176.870 0.071 0.000 1.074 119 L CA 1.558 56.433 54.840 0.058 0.000 0.745 119 L CB -0.783 41.299 42.059 0.038 0.000 0.898 119 L HN 0.234 nan 8.230 nan 0.000 0.433 120 D N -0.067 120.367 120.400 0.057 0.000 2.104 120 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 120 D C 2.218 178.556 176.300 0.062 0.000 0.994 120 D CA 1.098 55.131 54.000 0.054 0.000 0.830 120 D CB -0.073 40.750 40.800 0.039 0.000 0.959 120 D HN 0.269 nan 8.370 nan 0.000 0.452 121 E N 0.558 120.800 120.200 0.070 0.000 2.072 121 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 121 E C 2.104 178.765 176.600 0.102 0.000 0.985 121 E CA 0.786 57.228 56.400 0.070 0.000 0.801 121 E CB -0.213 29.532 29.700 0.077 0.000 0.750 121 E HN 0.207 nan 8.360 nan 0.000 0.452 122 A N 1.482 124.415 122.820 0.189 0.000 1.877 122 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 122 A C 2.208 179.911 177.584 0.198 0.000 1.186 122 A CA 1.919 54.155 52.037 0.332 0.000 0.620 122 A CB -0.654 18.552 19.000 0.343 0.000 0.822 122 A HN 0.276 nan 8.150 nan 0.000 0.443 123 Q N -0.533 119.348 119.800 0.134 0.000 2.050 123 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 123 Q C 2.199 178.243 176.000 0.073 0.000 0.980 123 Q CA 1.740 57.607 55.803 0.106 0.000 0.840 123 Q CB -0.369 28.425 28.738 0.093 0.000 0.898 123 Q HN 0.593 nan 8.270 nan 0.000 0.424 124 A N 1.127 123.977 122.820 0.050 0.000 1.883 124 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 124 A C 1.995 179.571 177.584 -0.014 0.000 1.186 124 A CA 1.843 53.892 52.037 0.019 0.000 0.624 124 A CB -0.431 18.576 19.000 0.011 0.000 0.822 124 A HN 0.366 nan 8.150 nan 0.000 0.444 125 K N -0.595 119.772 120.400 -0.056 0.000 2.097 125 K HA 0.015 4.335 4.320 -0.001 0.000 0.205 125 K C 1.808 178.327 176.600 -0.135 0.000 1.050 125 K CA 1.346 57.539 56.287 -0.156 0.000 0.938 125 K CB -0.311 31.977 32.500 -0.353 0.000 0.718 125 K HN 0.543 nan 8.250 nan 0.000 0.442 126 I N 1.265 121.802 120.570 -0.054 0.000 2.202 126 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 126 I C 2.104 178.241 176.117 0.034 0.000 1.091 126 I CA 1.348 62.660 61.300 0.019 0.000 1.368 126 I CB -0.179 37.889 38.000 0.113 0.000 1.058 126 I HN 0.097 nan 8.210 nan 0.000 0.410 127 K N 0.936 121.363 120.400 0.045 0.000 2.097 127 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 127 K C 2.261 178.876 176.600 0.025 0.000 1.049 127 K CA 1.510 57.827 56.287 0.051 0.000 0.933 127 K CB -0.273 32.259 32.500 0.054 0.000 0.717 127 K HN 0.318 nan 8.250 nan 0.000 0.442 128 A N 1.486 124.306 122.820 -0.001 0.000 1.902 128 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 128 A C 2.367 179.943 177.584 -0.013 0.000 1.181 128 A CA 1.862 53.892 52.037 -0.013 0.000 0.623 128 A CB -0.669 18.312 19.000 -0.032 0.000 0.818 128 A HN 0.338 nan 8.150 nan 0.000 0.443 129 A N -0.310 122.496 122.820 -0.024 0.000 1.898 129 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 129 A C 2.168 179.756 177.584 0.006 0.000 1.181 129 A CA 1.423 53.448 52.037 -0.021 0.000 0.620 129 A CB -0.599 18.378 19.000 -0.038 0.000 0.819 129 A HN 0.465 nan 8.150 nan 0.000 0.442 130 L N -0.725 120.514 121.223 0.027 0.000 2.042 130 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 130 L C 3.106 180.005 176.870 0.048 0.000 1.076 130 L CA 1.168 56.041 54.840 0.055 0.000 0.749 130 L CB -0.526 41.593 42.059 0.100 0.000 0.893 130 L HN 0.448 nan 8.230 nan 0.000 0.432 131 A N -0.835 122.006 122.820 0.035 0.000 1.933 131 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 131 A C 2.248 179.842 177.584 0.016 0.000 1.175 131 A CA 1.733 53.785 52.037 0.025 0.000 0.628 131 A CB -0.518 18.491 19.000 0.016 0.000 0.814 131 A HN 0.476 nan 8.150 nan 0.000 0.444 132 Q N -0.791 119.014 119.800 0.009 0.000 2.119 132 Q HA -0.049 4.291 4.340 -0.001 0.000 0.201 132 Q C 1.682 177.685 176.000 0.006 0.000 0.972 132 Q CA 1.214 57.019 55.803 0.003 0.000 0.847 132 Q CB -0.140 28.595 28.738 -0.006 0.000 0.903 132 Q HN 0.672 nan 8.270 nan 0.000 0.433 133 L N 0.142 121.371 121.223 0.011 0.000 2.554 133 L HA 0.134 4.474 4.340 -0.001 0.000 0.226 133 L C 0.969 177.851 176.870 0.020 0.000 1.137 133 L CA -0.160 54.687 54.840 0.012 0.000 0.863 133 L CB -0.094 41.972 42.059 0.012 0.000 0.985 133 L HN 0.103 nan 8.230 nan 0.000 0.451 134 A N 0.000 122.836 122.820 0.027 0.000 2.254 134 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 134 A CA 0.000 52.057 52.037 0.034 0.000 0.836 134 A CB 0.000 19.023 19.000 0.039 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486