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 3kkb_1_A DATA FIRST_RESID 39 DATA SEQUENCE SNAQEQRXSH HYATIEVSQQ LRQLLGDQLV ILLRETPDGQ ALERSQNDFR DATA SEQUENCE RVLEQGRANT VDSAEQAALD GVRDAYLQLQ AHTPALLEAP XADNDGFSEA DATA SEQUENCE FNGLRLRLQD LQQLALAGIS EAETSA 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.611 174.600 0.018 0.000 1.055 39 S CA 0.000 58.209 58.200 0.016 0.000 1.107 39 S CB 0.000 63.208 63.200 0.013 0.000 0.593 40 N N 2.966 121.675 118.700 0.015 0.000 2.171 40 N HA 0.244 4.986 4.740 0.003 0.000 0.184 40 N C 1.843 177.367 175.510 0.023 0.000 1.021 40 N CA 1.893 54.952 53.050 0.016 0.000 0.854 40 N CB -0.595 37.899 38.487 0.012 0.000 0.994 40 N HN 0.632 nan 8.380 nan 0.000 0.426 41 A N 0.353 123.188 122.820 0.025 0.000 1.978 41 A HA -0.208 4.114 4.320 0.003 0.000 0.220 41 A C 2.137 179.744 177.584 0.039 0.000 1.170 41 A CA 1.591 53.647 52.037 0.031 0.000 0.636 41 A CB -0.730 18.284 19.000 0.023 0.000 0.810 41 A HN 0.561 nan 8.150 nan 0.000 0.448 42 Q N -0.366 119.455 119.800 0.036 0.000 2.046 42 Q HA -0.189 4.153 4.340 0.003 0.000 0.200 42 Q C 1.854 177.887 176.000 0.055 0.000 0.975 42 Q CA 1.669 57.499 55.803 0.045 0.000 0.836 42 Q CB -0.141 28.620 28.738 0.037 0.000 0.896 42 Q HN 0.784 nan 8.270 nan 0.000 0.428 43 E N -0.279 119.947 120.200 0.044 0.000 2.208 43 E HA -0.168 4.184 4.350 0.003 0.000 0.193 43 E C 2.115 178.738 176.600 0.039 0.000 0.988 43 E CA 0.539 56.965 56.400 0.044 0.000 0.828 43 E CB 0.139 29.853 29.700 0.024 0.000 0.763 43 E HN 0.364 nan 8.360 nan 0.000 0.478 44 Q N 0.702 120.525 119.800 0.038 0.000 2.123 44 Q HA 0.008 4.350 4.340 0.003 0.000 0.199 44 Q C 1.056 177.125 176.000 0.116 0.000 0.966 44 Q CA 0.810 56.638 55.803 0.042 0.000 0.845 44 Q CB -0.152 28.633 28.738 0.078 0.000 0.907 44 Q HN 0.134 nan 8.270 nan 0.000 0.439 48 H N 0.827 119.886 119.070 -0.019 0.000 2.423 48 H HA 0.131 4.685 4.556 -0.003 0.000 0.297 48 H C 2.018 177.293 175.328 -0.088 0.000 1.075 48 H CA 1.971 57.968 56.048 -0.085 0.000 1.342 48 H CB -0.027 29.633 29.762 -0.170 0.000 1.395 48 H HN 0.411 nan 8.280 nan 0.000 0.530 49 H N -0.634 118.499 119.070 0.105 0.000 2.321 49 H HA -0.148 4.412 4.556 0.006 0.000 0.300 49 H C 1.761 177.052 175.328 -0.061 0.000 1.087 49 H CA 1.473 57.508 56.048 -0.022 0.000 1.319 49 H CB -0.579 29.111 29.762 -0.120 0.000 1.379 49 H HN 0.437 nan 8.280 nan 0.000 0.501 50 Y N 0.877 121.251 120.300 0.123 0.000 2.165 50 Y HA -0.190 4.361 4.550 0.001 0.000 0.286 50 Y C 2.864 178.778 175.900 0.023 0.000 1.155 50 Y CA 1.128 59.258 58.100 0.051 0.000 1.164 50 Y CB -0.592 37.879 38.460 0.019 0.000 0.978 50 Y HN 0.198 nan 8.280 nan 0.000 0.513 51 A N -0.592 122.324 122.820 0.160 0.000 1.908 51 A HA -0.231 4.091 4.320 0.003 0.000 0.218 51 A C 2.296 179.919 177.584 0.064 0.000 1.181 51 A CA 2.420 54.505 52.037 0.080 0.000 0.627 51 A CB -1.257 17.772 19.000 0.048 0.000 0.818 51 A HN 0.436 nan 8.150 nan 0.000 0.445 52 T N -0.282 114.316 114.554 0.072 0.000 2.777 52 T HA -0.060 4.291 4.350 0.003 0.000 0.266 52 T C 1.820 176.536 174.700 0.028 0.000 1.040 52 T CA 1.308 63.435 62.100 0.045 0.000 1.141 52 T CB -0.292 68.612 68.868 0.061 0.000 0.868 52 T HN 0.434 nan 8.240 nan 0.000 0.444 53 I N 0.696 121.287 120.570 0.036 0.000 2.394 53 I HA -0.133 4.039 4.170 0.003 0.000 0.251 53 I C 2.358 178.490 176.117 0.026 0.000 1.136 53 I CA 1.335 62.646 61.300 0.019 0.000 1.425 53 I CB -0.040 37.960 38.000 0.001 0.000 1.079 53 I HN 0.315 nan 8.210 nan 0.000 0.425 54 E N -0.208 120.020 120.200 0.046 0.000 2.077 54 E HA -0.201 4.150 4.350 0.003 0.000 0.193 54 E C 2.218 178.810 176.600 -0.013 0.000 0.989 54 E CA 1.457 57.873 56.400 0.025 0.000 0.800 54 E CB -0.064 29.657 29.700 0.035 0.000 0.746 54 E HN 0.324 nan 8.360 nan 0.000 0.452 55 V N 1.664 121.563 119.914 -0.024 0.000 2.287 55 V HA -0.318 3.803 4.120 0.003 0.000 0.248 55 V C 2.605 178.643 176.094 -0.093 0.000 1.053 55 V CA 2.152 64.410 62.300 -0.070 0.000 1.027 55 V CB -0.769 31.013 31.823 -0.068 0.000 0.646 55 V HN 0.405 nan 8.190 nan 0.000 0.447 56 S N -0.649 115.018 115.700 -0.055 0.000 2.370 56 S HA -0.294 4.178 4.470 0.003 0.000 0.226 56 S C 1.926 176.504 174.600 -0.038 0.000 1.033 56 S CA 1.507 59.679 58.200 -0.048 0.000 1.011 56 S CB -0.498 62.692 63.200 -0.017 0.000 0.852 56 S HN 0.620 nan 8.310 nan 0.000 0.457 57 Q N 1.089 120.875 119.800 -0.024 0.000 2.084 57 Q HA -0.106 4.235 4.340 0.003 0.000 0.202 57 Q C 2.548 178.533 176.000 -0.025 0.000 0.978 57 Q CA 1.616 57.411 55.803 -0.013 0.000 0.844 57 Q CB -0.410 28.326 28.738 -0.002 0.000 0.898 57 Q HN 0.764 nan 8.270 nan 0.000 0.426 58 Q N 0.166 119.936 119.800 -0.051 0.000 2.079 58 Q HA -0.080 4.262 4.340 0.003 0.000 0.200 58 Q C 2.320 178.260 176.000 -0.100 0.000 0.974 58 Q CA 0.848 56.611 55.803 -0.067 0.000 0.840 58 Q CB -0.068 28.618 28.738 -0.086 0.000 0.898 58 Q HN 0.343 nan 8.270 nan 0.000 0.430 59 L N 0.158 121.266 121.223 -0.192 0.000 2.083 59 L HA -0.197 4.145 4.340 0.003 0.000 0.209 59 L C 2.467 179.366 176.870 0.048 0.000 1.083 59 L CA 1.240 55.894 54.840 -0.310 0.000 0.752 59 L CB -0.377 41.364 42.059 -0.531 0.000 0.899 59 L HN 0.182 nan 8.230 nan 0.000 0.433 60 R N -0.290 120.238 120.500 0.047 0.000 2.092 60 R HA -0.163 4.178 4.340 0.003 0.000 0.231 60 R C 2.327 178.689 176.300 0.103 0.000 1.119 60 R CA 1.203 57.366 56.100 0.104 0.000 0.970 60 R CB -0.263 30.075 30.300 0.064 0.000 0.864 60 R HN 0.463 nan 8.270 nan 0.000 0.440 61 Q N 0.530 120.367 119.800 0.061 0.000 2.050 61 Q HA -0.138 4.203 4.340 0.003 0.000 0.202 61 Q C 2.186 178.244 176.000 0.097 0.000 0.980 61 Q CA 1.365 57.201 55.803 0.056 0.000 0.840 61 Q CB -0.123 28.630 28.738 0.025 0.000 0.898 61 Q HN 0.333 nan 8.270 nan 0.000 0.424 62 L N -0.032 121.269 121.223 0.130 0.000 2.093 62 L HA -0.179 4.163 4.340 0.003 0.000 0.208 62 L C 2.324 179.345 176.870 0.251 0.000 1.085 62 L CA 0.432 55.392 54.840 0.199 0.000 0.755 62 L CB -0.386 41.827 42.059 0.257 0.000 0.904 62 L HN 0.268 nan 8.230 nan 0.000 0.435 63 L N 0.273 121.679 121.223 0.304 0.000 2.046 63 L HA -0.062 4.280 4.340 0.003 0.000 0.208 63 L C 2.343 179.321 176.870 0.180 0.000 1.077 63 L CA 2.076 57.055 54.840 0.231 0.000 0.747 63 L CB -1.098 41.112 42.059 0.252 0.000 0.896 63 L HN 0.127 nan 8.230 nan 0.000 0.432 64 G N -0.978 107.929 108.800 0.178 0.000 2.446 64 G HA2 -0.293 3.668 3.960 0.003 0.000 0.217 64 G HA3 -0.293 3.668 3.960 0.003 0.000 0.217 64 G C 1.269 176.274 174.900 0.177 0.000 1.168 64 G CA 0.896 46.111 45.100 0.192 0.000 0.771 64 G HN 0.438 nan 8.290 nan 0.000 0.551 65 D N 0.388 120.866 120.400 0.130 0.000 2.123 65 D HA -0.099 4.543 4.640 0.003 0.000 0.196 65 D C 2.653 179.016 176.300 0.105 0.000 0.992 65 D CA 1.046 55.110 54.000 0.106 0.000 0.833 65 D CB -0.264 40.592 40.800 0.092 0.000 0.954 65 D HN 0.423 nan 8.370 nan 0.000 0.455 66 Q N -0.450 119.416 119.800 0.111 0.000 2.123 66 Q HA -0.014 4.328 4.340 0.003 0.000 0.199 66 Q C 2.155 178.192 176.000 0.062 0.000 0.966 66 Q CA 0.355 56.207 55.803 0.082 0.000 0.845 66 Q CB 0.141 28.928 28.738 0.082 0.000 0.907 66 Q HN 0.189 nan 8.270 nan 0.000 0.439 67 L N 0.060 121.330 121.223 0.078 0.000 2.093 67 L HA -0.121 4.220 4.340 0.003 0.000 0.208 67 L C 2.240 179.128 176.870 0.030 0.000 1.085 67 L CA 1.217 56.074 54.840 0.029 0.000 0.755 67 L CB -0.755 41.309 42.059 0.009 0.000 0.904 67 L HN 0.160 nan 8.230 nan 0.000 0.435 68 V N 0.296 120.280 119.914 0.117 0.000 2.287 68 V HA -0.313 3.808 4.120 0.003 0.000 0.248 68 V C 2.518 178.652 176.094 0.066 0.000 1.053 68 V CA 1.683 64.056 62.300 0.121 0.000 1.027 68 V CB -0.238 31.674 31.823 0.149 0.000 0.646 68 V HN 0.290 nan 8.190 nan 0.000 0.447 69 I N -0.575 120.030 120.570 0.058 0.000 2.163 69 I HA -0.284 3.887 4.170 0.003 0.000 0.243 69 I C 2.291 178.427 176.117 0.031 0.000 1.085 69 I CA 1.667 62.993 61.300 0.042 0.000 1.347 69 I CB -0.332 37.693 38.000 0.041 0.000 1.044 69 I HN 0.254 nan 8.210 nan 0.000 0.408 70 L N 0.036 121.273 121.223 0.022 0.000 2.201 70 L HA -0.161 4.180 4.340 0.003 0.000 0.212 70 L C 2.091 178.969 176.870 0.013 0.000 1.105 70 L CA 0.987 55.833 54.840 0.009 0.000 0.775 70 L CB -0.224 41.832 42.059 -0.006 0.000 0.913 70 L HN 0.305 nan 8.230 nan 0.000 0.440 71 L N -0.931 120.305 121.223 0.023 0.000 2.591 71 L HA 0.066 4.408 4.340 0.003 0.000 0.228 71 L C 1.019 177.928 176.870 0.065 0.000 1.133 71 L CA -0.127 54.744 54.840 0.052 0.000 0.880 71 L CB -0.190 41.910 42.059 0.068 0.000 1.033 71 L HN 0.131 nan 8.230 nan 0.000 0.450 72 R N 0.401 120.929 120.500 0.047 0.000 2.679 72 R HA -0.015 4.326 4.340 0.003 0.000 0.269 72 R C 1.260 177.582 176.300 0.037 0.000 1.076 72 R CA -0.133 55.993 56.100 0.044 0.000 1.160 72 R CB 0.702 31.024 30.300 0.036 0.000 1.054 72 R HN 0.062 nan 8.270 nan 0.000 0.507 73 E N 0.653 120.875 120.200 0.036 0.000 2.085 73 E HA -0.140 4.212 4.350 0.003 0.000 0.194 73 E C -0.390 176.222 176.600 0.020 0.000 0.994 73 E CA 1.186 57.602 56.400 0.027 0.000 0.801 73 E CB 0.310 30.025 29.700 0.025 0.000 0.743 73 E HN 0.478 nan 8.360 nan 0.000 0.453 74 T N 2.855 117.421 114.554 0.020 0.000 3.141 74 T HA 0.317 4.669 4.350 0.003 0.000 0.377 74 T C -2.610 172.101 174.700 0.017 0.000 1.258 74 T CA -1.255 60.855 62.100 0.016 0.000 1.263 74 T CB 1.546 70.423 68.868 0.014 0.000 1.066 74 T HN 0.027 nan 8.240 nan 0.000 0.546 75 P HA 0.160 nan 4.420 nan 0.000 0.267 75 P C -0.241 177.069 177.300 0.017 0.000 1.205 75 P CA -0.365 62.746 63.100 0.018 0.000 0.765 75 P CB 0.465 32.175 31.700 0.016 0.000 0.828 76 D N 2.576 122.988 120.400 0.019 0.000 2.359 76 D HA 0.076 4.718 4.640 0.003 0.000 0.250 76 D C 1.579 177.889 176.300 0.018 0.000 1.264 76 D CA 0.222 54.233 54.000 0.018 0.000 0.911 76 D CB 0.322 41.134 40.800 0.020 0.000 1.056 76 D HN 0.440 nan 8.370 nan 0.000 0.499 77 G N 3.385 112.194 108.800 0.014 0.000 2.432 77 G HA2 -0.299 3.662 3.960 0.003 0.000 0.219 77 G HA3 -0.299 3.662 3.960 0.003 0.000 0.219 77 G C 1.325 176.235 174.900 0.017 0.000 1.135 77 G CA 0.532 45.640 45.100 0.013 0.000 0.767 77 G HN 0.407 nan 8.290 nan 0.000 0.550 78 Q N 0.554 120.364 119.800 0.017 0.000 2.046 78 Q HA 0.165 4.506 4.340 0.003 0.000 0.200 78 Q C 2.896 178.912 176.000 0.026 0.000 0.975 78 Q CA 1.556 57.371 55.803 0.020 0.000 0.836 78 Q CB -0.745 28.004 28.738 0.018 0.000 0.896 78 Q HN 0.411 nan 8.270 nan 0.000 0.428 79 A N 0.079 122.915 122.820 0.027 0.000 1.933 79 A HA -0.157 4.165 4.320 0.003 0.000 0.218 79 A C 1.996 179.604 177.584 0.041 0.000 1.175 79 A CA 1.387 53.444 52.037 0.033 0.000 0.628 79 A CB -0.731 18.288 19.000 0.031 0.000 0.814 79 A HN 0.381 nan 8.150 nan 0.000 0.444 80 L N 0.171 121.415 121.223 0.036 0.000 2.017 80 L HA -0.162 4.179 4.340 0.003 0.000 0.208 80 L C 2.186 179.083 176.870 0.046 0.000 1.073 80 L CA 2.400 57.263 54.840 0.039 0.000 0.745 80 L CB -0.713 41.360 42.059 0.024 0.000 0.894 80 L HN 0.517 nan 8.230 nan 0.000 0.432 81 E N -0.764 119.459 120.200 0.038 0.000 2.077 81 E HA -0.236 4.116 4.350 0.003 0.000 0.193 81 E C 2.319 178.955 176.600 0.060 0.000 0.989 81 E CA 1.215 57.641 56.400 0.043 0.000 0.800 81 E CB -0.117 29.602 29.700 0.031 0.000 0.746 81 E HN 0.489 nan 8.360 nan 0.000 0.452 82 R N 0.249 120.781 120.500 0.054 0.000 2.081 82 R HA -0.094 4.247 4.340 0.003 0.000 0.235 82 R C 2.614 178.961 176.300 0.079 0.000 1.131 82 R CA 1.208 57.343 56.100 0.058 0.000 0.960 82 R CB -0.322 30.005 30.300 0.046 0.000 0.856 82 R HN 0.016 nan 8.270 nan 0.000 0.436 83 S N 0.627 116.379 115.700 0.088 0.000 2.368 83 S HA -0.168 4.304 4.470 0.003 0.000 0.224 83 S C 1.860 176.566 174.600 0.176 0.000 1.029 83 S CA 1.238 59.509 58.200 0.118 0.000 0.988 83 S CB 0.060 63.325 63.200 0.109 0.000 0.838 83 S HN 0.319 nan 8.310 nan 0.000 0.462 84 Q N 0.502 120.405 119.800 0.171 0.000 2.119 84 Q HA -0.040 4.302 4.340 0.003 0.000 0.201 84 Q C 1.933 178.087 176.000 0.257 0.000 0.972 84 Q CA 1.357 57.309 55.803 0.249 0.000 0.847 84 Q CB -0.208 28.622 28.738 0.152 0.000 0.903 84 Q HN 0.489 nan 8.270 nan 0.000 0.433 85 N N 0.833 119.632 118.700 0.165 0.000 2.188 85 N HA -0.148 4.593 4.740 0.003 0.000 0.184 85 N C 1.302 176.888 175.510 0.127 0.000 1.018 85 N CA 1.139 54.271 53.050 0.136 0.000 0.858 85 N CB -0.287 38.254 38.487 0.089 0.000 0.989 85 N HN 0.219 nan 8.380 nan 0.000 0.426 86 D N 0.294 120.767 120.400 0.121 0.000 2.097 86 D HA -0.134 4.508 4.640 0.003 0.000 0.195 86 D C 1.785 178.137 176.300 0.087 0.000 0.989 86 D CA 0.623 54.675 54.000 0.087 0.000 0.827 86 D CB -0.328 40.520 40.800 0.080 0.000 0.966 86 D HN 0.176 nan 8.370 nan 0.000 0.456 87 F N 1.143 121.076 119.950 -0.028 0.000 2.091 87 F HA -0.176 4.353 4.527 0.004 0.000 0.299 87 F C 2.555 178.250 175.800 -0.174 0.000 1.103 87 F CA 1.632 59.544 58.000 -0.147 0.000 1.228 87 F CB -0.010 38.829 39.000 -0.269 0.000 0.984 87 F HN -0.132 nan 8.300 nan 0.000 0.477 88 R N -0.200 120.433 120.500 0.222 0.000 2.081 88 R HA -0.123 4.219 4.340 0.003 0.000 0.235 88 R C 2.382 178.705 176.300 0.039 0.000 1.131 88 R CA 1.476 57.667 56.100 0.152 0.000 0.960 88 R CB -0.317 30.107 30.300 0.206 0.000 0.856 88 R HN 0.300 nan 8.270 nan 0.000 0.436 89 R N -0.030 120.488 120.500 0.030 0.000 2.083 89 R HA -0.115 4.226 4.340 0.003 0.000 0.237 89 R C 2.277 178.548 176.300 -0.049 0.000 1.137 89 R CA 1.522 57.622 56.100 -0.001 0.000 0.951 89 R CB -0.404 29.901 30.300 0.008 0.000 0.851 89 R HN 0.072 nan 8.270 nan 0.000 0.434 90 V N 1.306 121.159 119.914 -0.102 0.000 2.343 90 V HA -0.223 3.898 4.120 0.003 0.000 0.247 90 V C 2.186 178.168 176.094 -0.187 0.000 1.051 90 V CA 1.452 63.659 62.300 -0.154 0.000 1.036 90 V CB -0.427 31.262 31.823 -0.222 0.000 0.654 90 V HN 0.251 nan 8.190 nan 0.000 0.451 91 L N 0.146 121.219 121.223 -0.250 0.000 2.017 91 L HA -0.117 4.224 4.340 0.003 0.000 0.208 91 L C 2.478 179.296 176.870 -0.087 0.000 1.073 91 L CA 1.950 56.667 54.840 -0.206 0.000 0.745 91 L CB -0.770 41.170 42.059 -0.200 0.000 0.894 91 L HN 0.249 nan 8.230 nan 0.000 0.432 92 E N -0.470 119.701 120.200 -0.048 0.000 2.106 92 E HA -0.235 4.117 4.350 0.003 0.000 0.192 92 E C 2.068 178.656 176.600 -0.021 0.000 0.984 92 E CA 0.875 57.265 56.400 -0.017 0.000 0.806 92 E CB -0.390 29.313 29.700 0.005 0.000 0.750 92 E HN 0.586 nan 8.360 nan 0.000 0.458 93 Q N 0.517 120.298 119.800 -0.031 0.000 2.084 93 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 93 Q C 2.100 178.087 176.000 -0.022 0.000 0.978 93 Q CA 1.775 57.563 55.803 -0.024 0.000 0.844 93 Q CB -0.467 28.253 28.738 -0.030 0.000 0.898 93 Q HN 0.308 nan 8.270 nan 0.000 0.426 94 G N 0.728 109.504 108.800 -0.041 0.000 2.418 94 G HA2 -0.252 3.710 3.960 0.003 0.000 0.217 94 G HA3 -0.252 3.710 3.960 0.003 0.000 0.217 94 G C 1.592 176.481 174.900 -0.018 0.000 1.158 94 G CA 0.627 45.708 45.100 -0.032 0.000 0.771 94 G HN 0.343 nan 8.290 nan 0.000 0.545 95 R N 0.460 120.947 120.500 -0.022 0.000 2.092 95 R HA 0.077 4.419 4.340 0.003 0.000 0.231 95 R C 2.927 179.221 176.300 -0.010 0.000 1.119 95 R CA 1.010 57.102 56.100 -0.013 0.000 0.970 95 R CB -0.300 29.996 30.300 -0.007 0.000 0.864 95 R HN 0.349 nan 8.270 nan 0.000 0.440 96 A N 1.084 123.900 122.820 -0.007 0.000 2.014 96 A HA -0.115 4.207 4.320 0.003 0.000 0.218 96 A C 1.518 179.103 177.584 0.001 0.000 1.163 96 A CA 1.216 53.252 52.037 -0.003 0.000 0.652 96 A CB -0.394 18.607 19.000 0.001 0.000 0.808 96 A HN 0.396 nan 8.150 nan 0.000 0.449 97 N N -1.056 117.652 118.700 0.013 0.000 2.395 97 N HA -0.006 4.736 4.740 0.003 0.000 0.175 97 N C -0.251 175.264 175.510 0.007 0.000 1.029 97 N CA 0.424 53.503 53.050 0.048 0.000 0.897 97 N CB 0.127 38.667 38.487 0.088 0.000 0.991 97 N HN 0.232 nan 8.380 nan 0.000 0.441 98 T N 0.636 115.172 114.554 -0.030 0.000 2.794 98 T HA 0.147 4.498 4.350 0.003 0.000 0.296 98 T C 1.355 175.958 174.700 -0.163 0.000 0.949 98 T CA -0.294 61.751 62.100 -0.091 0.000 1.101 98 T CB 2.165 71.007 68.868 -0.044 0.000 0.905 98 T HN -0.166 nan 8.240 nan 0.000 0.516 99 V N 1.706 121.447 119.914 -0.289 0.000 3.085 99 V HA 0.064 4.185 4.120 0.003 0.000 0.245 99 V C 0.985 176.988 176.094 -0.150 0.000 1.114 99 V CA 0.173 62.336 62.300 -0.230 0.000 1.108 99 V CB -0.335 31.304 31.823 -0.307 0.000 0.798 99 V HN 0.861 nan 8.190 nan 0.000 0.471 100 D N 0.934 121.242 120.400 -0.154 0.000 2.487 100 D HA -0.029 4.613 4.640 0.003 0.000 0.243 100 D C 1.575 177.853 176.300 -0.037 0.000 1.154 100 D CA 0.798 54.751 54.000 -0.077 0.000 0.876 100 D CB 1.169 41.940 40.800 -0.048 0.000 1.161 100 D HN 0.311 nan 8.370 nan 0.000 0.478 101 S N 3.196 118.884 115.700 -0.020 0.000 2.368 101 S HA -0.221 4.251 4.470 0.003 0.000 0.225 101 S C 2.057 176.658 174.600 0.001 0.000 1.030 101 S CA 0.757 58.950 58.200 -0.011 0.000 0.999 101 S CB -0.472 62.724 63.200 -0.008 0.000 0.844 101 S HN 0.558 nan 8.310 nan 0.000 0.459 102 A N 1.765 124.592 122.820 0.012 0.000 1.930 102 A HA -0.034 4.288 4.320 0.003 0.000 0.217 102 A C 2.160 179.755 177.584 0.019 0.000 1.175 102 A CA 1.433 53.480 52.037 0.017 0.000 0.627 102 A CB -0.688 18.325 19.000 0.022 0.000 0.815 102 A HN 0.673 nan 8.150 nan 0.000 0.443 103 E N -1.018 119.197 120.200 0.026 0.000 2.106 103 E HA -0.226 4.126 4.350 0.003 0.000 0.192 103 E C 2.220 178.825 176.600 0.009 0.000 0.984 103 E CA 1.250 57.665 56.400 0.025 0.000 0.806 103 E CB -0.098 29.625 29.700 0.039 0.000 0.750 103 E HN 0.688 nan 8.360 nan 0.000 0.458 104 Q N 0.936 120.735 119.800 -0.002 0.000 2.084 104 Q HA -0.153 4.188 4.340 0.003 0.000 0.202 104 Q C 1.962 177.965 176.000 0.004 0.000 0.978 104 Q CA 1.895 57.695 55.803 -0.006 0.000 0.844 104 Q CB -0.304 28.424 28.738 -0.016 0.000 0.898 104 Q HN 0.243 nan 8.270 nan 0.000 0.426 105 A N 0.290 123.115 122.820 0.007 0.000 1.902 105 A HA -0.094 4.227 4.320 0.003 0.000 0.217 105 A C 2.304 179.899 177.584 0.019 0.000 1.181 105 A CA 1.983 54.028 52.037 0.013 0.000 0.623 105 A CB -1.262 17.745 19.000 0.012 0.000 0.818 105 A HN 0.541 nan 8.150 nan 0.000 0.443 106 A N -0.369 122.463 122.820 0.019 0.000 1.902 106 A HA -0.035 4.287 4.320 0.003 0.000 0.217 106 A C 2.179 179.780 177.584 0.028 0.000 1.181 106 A CA 1.509 53.561 52.037 0.024 0.000 0.623 106 A CB -0.603 18.410 19.000 0.021 0.000 0.818 106 A HN 0.472 nan 8.150 nan 0.000 0.443 107 L N -0.451 120.784 121.223 0.019 0.000 2.046 107 L HA -0.186 4.156 4.340 0.003 0.000 0.208 107 L C 2.029 178.918 176.870 0.031 0.000 1.077 107 L CA 1.370 56.220 54.840 0.016 0.000 0.747 107 L CB -0.627 41.432 42.059 -0.000 0.000 0.896 107 L HN 0.309 nan 8.230 nan 0.000 0.432 108 D N 0.062 120.480 120.400 0.030 0.000 2.144 108 D HA -0.140 4.502 4.640 0.003 0.000 0.199 108 D C 2.130 178.462 176.300 0.053 0.000 0.984 108 D CA 1.492 55.514 54.000 0.038 0.000 0.834 108 D CB -0.353 40.464 40.800 0.028 0.000 0.955 108 D HN 0.357 nan 8.370 nan 0.000 0.465 109 G N 0.764 109.594 108.800 0.050 0.000 2.418 109 G HA2 -0.193 3.768 3.960 0.003 0.000 0.217 109 G HA3 -0.193 3.768 3.960 0.003 0.000 0.217 109 G C 1.880 176.831 174.900 0.084 0.000 1.158 109 G CA 0.683 45.818 45.100 0.058 0.000 0.771 109 G HN 0.229 nan 8.290 nan 0.000 0.545 110 V N 0.930 120.900 119.914 0.092 0.000 2.287 110 V HA -0.211 3.910 4.120 0.003 0.000 0.248 110 V C 2.795 179.004 176.094 0.192 0.000 1.053 110 V CA 2.222 64.606 62.300 0.141 0.000 1.027 110 V CB -0.524 31.372 31.823 0.121 0.000 0.646 110 V HN 0.438 nan 8.190 nan 0.000 0.447 111 R N 0.164 120.756 120.500 0.153 0.000 2.083 111 R HA -0.224 4.118 4.340 0.003 0.000 0.237 111 R C 2.010 178.413 176.300 0.172 0.000 1.137 111 R CA 2.367 58.574 56.100 0.177 0.000 0.951 111 R CB -0.469 29.900 30.300 0.115 0.000 0.851 111 R HN 0.527 nan 8.270 nan 0.000 0.434 112 D N 0.332 120.803 120.400 0.119 0.000 2.097 112 D HA -0.124 4.517 4.640 0.003 0.000 0.195 112 D C 1.788 178.147 176.300 0.099 0.000 0.989 112 D CA 1.632 55.687 54.000 0.092 0.000 0.827 112 D CB -0.385 40.455 40.800 0.065 0.000 0.966 112 D HN 0.412 nan 8.370 nan 0.000 0.456 113 A N -0.041 122.848 122.820 0.116 0.000 1.933 113 A HA -0.214 4.108 4.320 0.003 0.000 0.218 113 A C 2.158 179.816 177.584 0.123 0.000 1.175 113 A CA 1.072 53.174 52.037 0.107 0.000 0.628 113 A CB -0.968 18.099 19.000 0.112 0.000 0.814 113 A HN 0.274 nan 8.150 nan 0.000 0.444 114 Y N 0.215 120.529 120.300 0.023 0.000 2.242 114 Y HA -0.093 4.459 4.550 0.003 0.000 0.291 114 Y C 1.965 177.842 175.900 -0.038 0.000 1.137 114 Y CA 1.435 59.505 58.100 -0.050 0.000 1.181 114 Y CB -0.253 38.188 38.460 -0.032 0.000 0.989 114 Y HN 0.233 nan 8.280 nan 0.000 0.527 115 L N -0.381 120.872 121.223 0.050 0.000 2.046 115 L HA -0.279 4.063 4.340 0.003 0.000 0.208 115 L C 2.518 179.349 176.870 -0.066 0.000 1.077 115 L CA 1.499 56.328 54.840 -0.020 0.000 0.747 115 L CB -0.524 41.557 42.059 0.037 0.000 0.896 115 L HN 0.263 nan 8.230 nan 0.000 0.432 116 Q N -0.591 119.194 119.800 -0.025 0.000 2.084 116 Q HA -0.240 4.102 4.340 0.003 0.000 0.202 116 Q C 2.279 178.294 176.000 0.024 0.000 0.978 116 Q CA 1.406 57.209 55.803 0.001 0.000 0.844 116 Q CB -0.274 28.486 28.738 0.037 0.000 0.898 116 Q HN 0.375 nan 8.270 nan 0.000 0.426 117 L N 1.125 122.310 121.223 -0.063 0.000 2.056 117 L HA -0.220 4.122 4.340 0.003 0.000 0.207 117 L C 2.452 179.233 176.870 -0.148 0.000 1.078 117 L CA 1.880 56.664 54.840 -0.094 0.000 0.749 117 L CB -0.544 41.374 42.059 -0.235 0.000 0.901 117 L HN 0.116 nan 8.230 nan 0.000 0.433 118 Q N 0.021 119.623 119.800 -0.331 0.000 2.152 118 Q HA -0.215 4.127 4.340 0.003 0.000 0.206 118 Q C 2.098 178.008 176.000 -0.149 0.000 0.985 118 Q CA 2.141 57.764 55.803 -0.299 0.000 0.863 118 Q CB -0.526 28.022 28.738 -0.317 0.000 0.904 118 Q HN 0.620 nan 8.270 nan 0.000 0.422 119 A N -0.534 122.209 122.820 -0.129 0.000 2.019 119 A HA -0.199 4.123 4.320 0.003 0.000 0.219 119 A C 1.627 179.078 177.584 -0.221 0.000 1.164 119 A CA 1.578 53.511 52.037 -0.173 0.000 0.644 119 A CB -0.774 18.095 19.000 -0.220 0.000 0.805 119 A HN 0.592 nan 8.150 nan 0.000 0.449 120 H N -1.364 117.649 119.070 -0.095 0.000 2.548 120 H HA 0.001 4.559 4.556 0.002 0.000 0.268 120 H C 1.961 177.246 175.328 -0.072 0.000 0.975 120 H CA 1.151 57.154 56.048 -0.076 0.000 1.195 120 H CB -0.078 29.639 29.762 -0.075 0.000 1.397 120 H HN 0.432 nan 8.280 nan 0.000 0.572 121 T N 1.969 116.528 114.554 0.008 0.000 2.652 121 T HA -0.100 4.252 4.350 0.003 0.000 0.267 121 T C -0.582 174.110 174.700 -0.014 0.000 1.039 121 T CA 1.391 63.481 62.100 -0.017 0.000 1.153 121 T CB -0.831 68.006 68.868 -0.052 0.000 0.863 121 T HN 0.366 nan 8.240 nan 0.000 0.428 122 P HA -0.005 nan 4.420 nan 0.000 0.215 122 P C 1.393 178.685 177.300 -0.012 0.000 1.153 122 P CA 1.256 64.343 63.100 -0.020 0.000 0.853 122 P CB -0.196 31.486 31.700 -0.030 0.000 0.788 123 A N -0.660 122.154 122.820 -0.010 0.000 1.930 123 A HA -0.133 4.189 4.320 0.003 0.000 0.217 123 A C 2.155 179.742 177.584 0.005 0.000 1.175 123 A CA 1.271 53.306 52.037 -0.002 0.000 0.627 123 A CB -1.625 17.378 19.000 0.004 0.000 0.815 123 A HN 0.123 nan 8.150 nan 0.000 0.443 124 L N -0.771 120.458 121.223 0.010 0.000 2.201 124 L HA -0.107 4.235 4.340 0.003 0.000 0.212 124 L C 2.203 179.073 176.870 0.001 0.000 1.105 124 L CA 0.668 55.511 54.840 0.005 0.000 0.775 124 L CB -0.372 41.688 42.059 0.003 0.000 0.913 124 L HN 0.364 nan 8.230 nan 0.000 0.440 125 L N -1.078 120.145 121.223 -0.001 0.000 2.375 125 L HA -0.052 4.289 4.340 0.003 0.000 0.215 125 L C 2.301 179.170 176.870 -0.000 0.000 1.108 125 L CA 0.497 55.337 54.840 0.000 0.000 0.830 125 L CB -0.246 41.813 42.059 -0.001 0.000 0.959 125 L HN 0.225 nan 8.230 nan 0.000 0.457 126 E N 0.577 120.776 120.200 -0.002 0.000 2.110 126 E HA -0.038 4.313 4.350 0.003 0.000 0.193 126 E C 0.607 177.206 176.600 -0.002 0.000 0.988 126 E CA 0.900 57.299 56.400 -0.002 0.000 0.804 126 E CB 0.121 29.819 29.700 -0.004 0.000 0.745 126 E HN 0.384 nan 8.360 nan 0.000 0.458 127 A N 1.835 124.654 122.820 -0.001 0.000 2.611 127 A HA 0.328 4.649 4.320 0.003 0.000 0.282 127 A C -2.461 175.122 177.584 -0.002 0.000 1.114 127 A CA -1.298 50.738 52.037 -0.002 0.000 0.800 127 A CB 0.499 19.497 19.000 -0.003 0.000 1.325 127 A HN -0.080 nan 8.150 nan 0.000 0.411 131 D N 0.015 120.421 120.400 0.010 0.000 2.366 131 D HA 0.153 4.795 4.640 0.003 0.000 0.205 131 D C 0.280 176.592 176.300 0.020 0.000 1.022 131 D CA 1.631 55.636 54.000 0.010 0.000 0.868 131 D CB 0.220 41.021 40.800 0.002 0.000 0.953 131 D HN 0.718 nan 8.370 nan 0.000 0.514 132 N N -1.320 117.399 118.700 0.033 0.000 2.934 132 N HA 0.145 4.887 4.740 0.003 0.000 0.253 132 N C -0.708 174.838 175.510 0.059 0.000 1.466 132 N CA -0.604 52.469 53.050 0.039 0.000 0.858 132 N CB 0.792 39.301 38.487 0.037 0.000 1.459 132 N HN -0.427 nan 8.380 nan 0.000 0.532 133 D N -0.920 119.514 120.400 0.056 0.000 2.340 133 D HA 0.131 4.773 4.640 0.003 0.000 0.220 133 D C 1.535 177.883 176.300 0.080 0.000 1.039 133 D CA 0.441 54.480 54.000 0.064 0.000 0.866 133 D CB -0.273 40.554 40.800 0.045 0.000 0.913 133 D HN 0.757 nan 8.370 nan 0.000 0.523 134 G N 0.740 109.596 108.800 0.094 0.000 2.446 134 G HA2 -0.300 3.661 3.960 0.003 0.000 0.217 134 G HA3 -0.300 3.661 3.960 0.003 0.000 0.217 134 G C 1.360 176.349 174.900 0.148 0.000 1.168 134 G CA 0.199 45.361 45.100 0.103 0.000 0.771 134 G HN 0.248 nan 8.290 nan 0.000 0.551 135 F N 1.601 121.573 119.950 0.036 0.000 2.163 135 F HA 0.016 4.545 4.527 0.003 0.000 0.297 135 F C 2.904 178.758 175.800 0.090 0.000 1.094 135 F CA 1.468 59.499 58.000 0.051 0.000 1.290 135 F CB -0.487 38.523 39.000 0.017 0.000 1.017 135 F HN 0.195 nan 8.300 nan 0.000 0.483 136 S N 0.011 115.739 115.700 0.046 0.000 2.365 136 S HA -0.263 4.209 4.470 0.003 0.000 0.225 136 S C 2.013 176.610 174.600 -0.004 0.000 1.039 136 S CA 1.990 60.188 58.200 -0.003 0.000 1.033 136 S CB -0.493 62.741 63.200 0.057 0.000 0.887 136 S HN 0.610 nan 8.310 nan 0.000 0.447 137 E N 0.615 120.819 120.200 0.007 0.000 2.051 137 E HA -0.069 4.282 4.350 0.003 0.000 0.192 137 E C 2.442 179.023 176.600 -0.032 0.000 0.991 137 E CA 1.096 57.495 56.400 -0.001 0.000 0.799 137 E CB -0.344 29.364 29.700 0.013 0.000 0.748 137 E HN 0.638 nan 8.360 nan 0.000 0.449 138 A N 0.854 123.649 122.820 -0.043 0.000 1.930 138 A HA -0.170 4.152 4.320 0.003 0.000 0.217 138 A C 1.974 179.489 177.584 -0.115 0.000 1.175 138 A CA 0.978 52.979 52.037 -0.058 0.000 0.627 138 A CB -0.663 18.330 19.000 -0.012 0.000 0.815 138 A HN 0.342 nan 8.150 nan 0.000 0.443 139 F N 1.380 121.105 119.950 -0.374 0.000 2.134 139 F HA -0.190 4.338 4.527 0.002 0.000 0.299 139 F C 2.000 177.681 175.800 -0.199 0.000 1.097 139 F CA 1.958 59.727 58.000 -0.386 0.000 1.264 139 F CB -0.328 38.285 39.000 -0.645 0.000 1.001 139 F HN 0.281 nan 8.300 nan 0.000 0.479 140 N N 0.718 119.314 118.700 -0.173 0.000 2.043 140 N HA -0.139 4.603 4.740 0.003 0.000 0.193 140 N C 2.177 177.560 175.510 -0.211 0.000 1.037 140 N CA 1.833 54.770 53.050 -0.188 0.000 0.851 140 N CB -1.158 37.306 38.487 -0.039 0.000 1.027 140 N HN 0.417 nan 8.380 nan 0.000 0.422 141 G N 0.712 109.424 108.800 -0.147 0.000 2.469 141 G HA2 -0.236 3.726 3.960 0.003 0.000 0.219 141 G HA3 -0.236 3.726 3.960 0.003 0.000 0.219 141 G C 1.547 176.358 174.900 -0.149 0.000 1.150 141 G CA 1.068 46.097 45.100 -0.117 0.000 0.763 141 G HN 0.377 nan 8.290 nan 0.000 0.561 142 L N 1.420 122.522 121.223 -0.203 0.000 2.044 142 L HA 0.054 4.395 4.340 0.003 0.000 0.205 142 L C 2.926 179.643 176.870 -0.254 0.000 1.075 142 L CA 2.274 56.994 54.840 -0.199 0.000 0.747 142 L CB -0.572 41.376 42.059 -0.185 0.000 0.903 142 L HN 0.381 nan 8.230 nan 0.000 0.435 143 R N -0.472 119.768 120.500 -0.433 0.000 2.115 143 R HA -0.083 4.259 4.340 0.003 0.000 0.230 143 R C 1.977 178.143 176.300 -0.223 0.000 1.111 143 R CA 1.778 57.636 56.100 -0.403 0.000 0.976 143 R CB -1.369 28.519 30.300 -0.686 0.000 0.870 143 R HN 0.413 nan 8.270 nan 0.000 0.445 144 L N 0.307 121.415 121.223 -0.191 0.000 2.056 144 L HA -0.019 4.322 4.340 0.003 0.000 0.207 144 L C 2.701 179.519 176.870 -0.086 0.000 1.078 144 L CA 1.572 56.345 54.840 -0.112 0.000 0.749 144 L CB -0.371 41.634 42.059 -0.091 0.000 0.901 144 L HN 0.222 nan 8.230 nan 0.000 0.433 145 R N -0.054 120.390 120.500 -0.092 0.000 2.081 145 R HA -0.132 4.210 4.340 0.003 0.000 0.235 145 R C 2.290 178.555 176.300 -0.059 0.000 1.131 145 R CA 1.166 57.227 56.100 -0.066 0.000 0.960 145 R CB -0.338 29.924 30.300 -0.063 0.000 0.856 145 R HN 0.315 nan 8.270 nan 0.000 0.436 146 L N 0.524 121.703 121.223 -0.074 0.000 2.093 146 L HA -0.205 4.137 4.340 0.003 0.000 0.208 146 L C 2.486 179.330 176.870 -0.043 0.000 1.085 146 L CA 1.393 56.200 54.840 -0.056 0.000 0.755 146 L CB -0.413 41.607 42.059 -0.065 0.000 0.904 146 L HN 0.264 nan 8.230 nan 0.000 0.435 147 Q N -0.099 119.671 119.800 -0.051 0.000 2.050 147 Q HA -0.217 4.124 4.340 0.003 0.000 0.202 147 Q C 1.853 177.838 176.000 -0.025 0.000 0.980 147 Q CA 1.690 57.473 55.803 -0.034 0.000 0.840 147 Q CB -0.098 28.618 28.738 -0.036 0.000 0.898 147 Q HN 0.453 nan 8.270 nan 0.000 0.424 148 D N 0.541 120.923 120.400 -0.030 0.000 2.123 148 D HA -0.157 4.484 4.640 0.003 0.000 0.196 148 D C 1.767 178.057 176.300 -0.017 0.000 0.992 148 D CA 0.732 54.718 54.000 -0.022 0.000 0.833 148 D CB -0.215 40.570 40.800 -0.025 0.000 0.954 148 D HN 0.079 nan 8.370 nan 0.000 0.455 149 L N 0.967 122.179 121.223 -0.019 0.000 2.046 149 L HA -0.175 4.167 4.340 0.003 0.000 0.208 149 L C 2.100 178.965 176.870 -0.008 0.000 1.077 149 L CA 1.702 56.534 54.840 -0.014 0.000 0.747 149 L CB -0.533 41.517 42.059 -0.016 0.000 0.896 149 L HN 0.027 nan 8.230 nan 0.000 0.432 150 Q N -1.181 118.614 119.800 -0.008 0.000 2.079 150 Q HA -0.272 4.070 4.340 0.003 0.000 0.200 150 Q C 2.200 178.202 176.000 0.004 0.000 0.974 150 Q CA 1.735 57.537 55.803 -0.001 0.000 0.840 150 Q CB -0.193 28.544 28.738 -0.001 0.000 0.898 150 Q HN 0.656 nan 8.270 nan 0.000 0.430 151 Q N 0.754 120.554 119.800 -0.000 0.000 2.124 151 Q HA -0.150 4.191 4.340 0.003 0.000 0.202 151 Q C 2.085 178.088 176.000 0.004 0.000 0.977 151 Q CA 0.915 56.719 55.803 0.003 0.000 0.850 151 Q CB 0.020 28.756 28.738 -0.003 0.000 0.901 151 Q HN 0.360 nan 8.270 nan 0.000 0.429 152 L N -0.189 121.034 121.223 0.000 0.000 2.093 152 L HA -0.142 4.199 4.340 0.003 0.000 0.208 152 L C 2.521 179.394 176.870 0.006 0.000 1.085 152 L CA 0.950 55.790 54.840 0.000 0.000 0.755 152 L CB -0.543 41.514 42.059 -0.004 0.000 0.904 152 L HN 0.279 nan 8.230 nan 0.000 0.435 153 A N 0.120 122.944 122.820 0.008 0.000 1.898 153 A HA -0.124 4.198 4.320 0.003 0.000 0.216 153 A C 2.240 179.839 177.584 0.025 0.000 1.181 153 A CA 1.191 53.235 52.037 0.012 0.000 0.620 153 A CB -0.621 18.384 19.000 0.009 0.000 0.819 153 A HN 0.331 nan 8.150 nan 0.000 0.442 154 L N -0.686 120.556 121.223 0.031 0.000 2.046 154 L HA -0.209 4.133 4.340 0.003 0.000 0.208 154 L C 3.112 180.019 176.870 0.062 0.000 1.077 154 L CA 1.038 55.914 54.840 0.059 0.000 0.747 154 L CB -0.648 41.449 42.059 0.063 0.000 0.896 154 L HN 0.446 nan 8.230 nan 0.000 0.432 155 A N 0.501 123.340 122.820 0.031 0.000 1.908 155 A HA -0.177 4.144 4.320 0.003 0.000 0.218 155 A C 2.405 179.997 177.584 0.013 0.000 1.181 155 A CA 1.962 54.006 52.037 0.012 0.000 0.627 155 A CB -1.284 17.716 19.000 -0.001 0.000 0.818 155 A HN 0.458 nan 8.150 nan 0.000 0.445 156 G N -0.276 108.535 108.800 0.018 0.000 2.408 156 G HA2 -0.138 3.824 3.960 0.003 0.000 0.217 156 G HA3 -0.138 3.824 3.960 0.003 0.000 0.217 156 G C 1.524 176.442 174.900 0.030 0.000 1.150 156 G CA 1.024 46.133 45.100 0.017 0.000 0.776 156 G HN 0.481 nan 8.290 nan 0.000 0.542 157 I N 0.823 121.422 120.570 0.050 0.000 2.179 157 I HA -0.195 3.976 4.170 0.003 0.000 0.242 157 I C 3.038 179.218 176.117 0.105 0.000 1.088 157 I CA 1.401 62.746 61.300 0.074 0.000 1.357 157 I CB -0.213 37.840 38.000 0.088 0.000 1.051 157 I HN 0.288 nan 8.210 nan 0.000 0.409 158 S N 0.499 116.264 115.700 0.108 0.000 2.356 158 S HA -0.235 4.237 4.470 0.003 0.000 0.223 158 S C 1.906 176.499 174.600 -0.011 0.000 1.032 158 S CA 1.696 59.916 58.200 0.034 0.000 1.005 158 S CB -0.267 62.865 63.200 -0.113 0.000 0.867 158 S HN 0.420 nan 8.310 nan 0.000 0.449 159 E N 0.792 120.986 120.200 -0.011 0.000 2.086 159 E HA -0.185 4.167 4.350 0.003 0.000 0.200 159 E C 2.378 178.978 176.600 0.000 0.000 1.012 159 E CA 1.380 57.772 56.400 -0.014 0.000 0.812 159 E CB -0.385 29.309 29.700 -0.009 0.000 0.743 159 E HN 0.666 nan 8.360 nan 0.000 0.453 160 A N 1.146 123.976 122.820 0.016 0.000 1.930 160 A HA -0.210 4.111 4.320 0.003 0.000 0.217 160 A C 2.130 179.732 177.584 0.029 0.000 1.175 160 A CA 1.290 53.339 52.037 0.020 0.000 0.627 160 A CB -0.298 18.716 19.000 0.024 0.000 0.815 160 A HN 0.179 nan 8.150 nan 0.000 0.443 161 E N 0.309 120.539 120.200 0.050 0.000 2.028 161 E HA -0.168 4.183 4.350 0.003 0.000 0.191 161 E C 2.254 178.877 176.600 0.039 0.000 0.988 161 E CA 2.154 58.596 56.400 0.070 0.000 0.799 161 E CB -0.442 29.352 29.700 0.156 0.000 0.755 161 E HN 0.657 nan 8.360 nan 0.000 0.447 162 T N -1.214 113.344 114.554 0.007 0.000 2.788 162 T HA -0.052 4.300 4.350 0.003 0.000 0.268 162 T C 2.137 176.831 174.700 -0.009 0.000 1.044 162 T CA 1.567 63.657 62.100 -0.018 0.000 1.139 162 T CB -0.450 68.383 68.868 -0.058 0.000 0.867 162 T HN -0.048 nan 8.240 nan 0.000 0.454 163 S N 1.478 117.174 115.700 -0.006 0.000 2.547 163 S HA 0.498 4.969 4.470 0.003 0.000 0.235 163 S C 0.854 175.455 174.600 0.002 0.000 0.980 163 S CA 0.390 58.588 58.200 -0.004 0.000 0.941 163 S CB -0.476 62.722 63.200 -0.003 0.000 0.763 163 S HN 0.974 nan 8.310 nan 0.000 0.532 164 A N 0.000 122.825 122.820 0.009 0.000 2.254 164 A HA 0.000 4.322 4.320 0.003 0.000 0.244 164 A CA 0.000 52.044 52.037 0.012 0.000 0.836 164 A CB 0.000 19.008 19.000 0.013 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486