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 3n24_1_C DATA FIRST_RESID 41 DATA SEQUENCE AQEQRXSHHY ATIEVSQQLR QLLGDQLVIL LRETPDGQAL ERSQNDFRRV DATA SEQUENCE LEQGRANTVD SAEQAALDGV RDAYLQLQAH TPALLEAPXA DNDGFSEAFN DATA SEQUENCE GLRLRLQDLQ QLALAGISEA ETS 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.586 177.584 0.004 0.000 1.274 41 A CA 0.000 52.039 52.037 0.004 0.000 0.836 41 A CB 0.000 19.008 19.000 0.013 0.000 0.831 42 Q N 0.122 119.931 119.800 0.014 0.000 2.500 42 Q HA -0.055 4.284 4.340 -0.002 0.000 0.213 42 Q C 1.431 177.438 176.000 0.011 0.000 0.974 42 Q CA 1.209 57.027 55.803 0.026 0.000 0.918 42 Q CB 0.018 28.779 28.738 0.038 0.000 0.980 42 Q HN 0.723 nan 8.270 nan 0.000 0.505 43 E N -0.088 120.105 120.200 -0.011 0.000 2.047 43 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 43 E C 1.787 178.332 176.600 -0.092 0.000 0.987 43 E CA 1.063 57.447 56.400 -0.028 0.000 0.799 43 E CB 0.223 29.905 29.700 -0.029 0.000 0.752 43 E HN 0.306 nan 8.360 nan 0.000 0.449 44 Q N 0.272 119.985 119.800 -0.146 0.000 2.172 44 Q HA -0.040 4.299 4.340 -0.002 0.000 0.200 44 Q C 0.796 176.397 176.000 -0.664 0.000 0.964 44 Q CA 0.602 56.188 55.803 -0.362 0.000 0.855 44 Q CB 0.045 28.650 28.738 -0.221 0.000 0.918 44 Q HN 0.155 nan 8.270 nan 0.000 0.444 48 H N 1.268 120.329 119.070 -0.015 0.000 2.357 48 H HA 0.030 4.586 4.556 -0.001 0.000 0.301 48 H C 2.102 177.376 175.328 -0.089 0.000 1.082 48 H CA 1.794 57.783 56.048 -0.099 0.000 1.342 48 H CB -0.046 29.581 29.762 -0.224 0.000 1.389 48 H HN 0.343 nan 8.280 nan 0.000 0.511 49 H N -0.227 118.923 119.070 0.133 0.000 2.321 49 H HA -0.148 4.407 4.556 -0.002 0.000 0.300 49 H C 1.973 177.285 175.328 -0.028 0.000 1.087 49 H CA 1.426 57.479 56.048 0.009 0.000 1.319 49 H CB -0.621 29.091 29.762 -0.083 0.000 1.379 49 H HN 0.410 nan 8.280 nan 0.000 0.501 50 Y N 0.970 121.353 120.300 0.139 0.000 2.165 50 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 50 Y C 2.867 178.795 175.900 0.046 0.000 1.155 50 Y CA 1.178 59.318 58.100 0.068 0.000 1.164 50 Y CB -0.628 37.853 38.460 0.035 0.000 0.978 50 Y HN 0.208 nan 8.280 nan 0.000 0.513 51 A N -0.547 122.393 122.820 0.200 0.000 1.873 51 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 51 A C 2.324 179.955 177.584 0.079 0.000 1.193 51 A CA 2.612 54.718 52.037 0.116 0.000 0.629 51 A CB -1.363 17.700 19.000 0.105 0.000 0.826 51 A HN 0.437 nan 8.150 nan 0.000 0.447 52 T N 0.172 114.771 114.554 0.075 0.000 2.746 52 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 52 T C 1.768 176.488 174.700 0.033 0.000 1.039 52 T CA 1.504 63.631 62.100 0.045 0.000 1.142 52 T CB -0.457 68.444 68.868 0.055 0.000 0.866 52 T HN 0.430 nan 8.240 nan 0.000 0.444 53 I N 1.063 121.659 120.570 0.043 0.000 2.208 53 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 53 I C 2.607 178.748 176.117 0.040 0.000 1.097 53 I CA 1.459 62.778 61.300 0.033 0.000 1.363 53 I CB -0.408 37.610 38.000 0.030 0.000 1.051 53 I HN 0.352 nan 8.210 nan 0.000 0.413 54 E N 0.224 120.459 120.200 0.059 0.000 2.058 54 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 54 E C 2.331 178.927 176.600 -0.006 0.000 0.997 54 E CA 1.600 58.020 56.400 0.033 0.000 0.801 54 E CB -0.223 29.500 29.700 0.039 0.000 0.746 54 E HN 0.328 nan 8.360 nan 0.000 0.450 55 V N 1.678 121.583 119.914 -0.015 0.000 2.343 55 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 55 V C 2.626 178.675 176.094 -0.076 0.000 1.051 55 V CA 2.113 64.379 62.300 -0.057 0.000 1.036 55 V CB -0.669 31.122 31.823 -0.053 0.000 0.654 55 V HN 0.382 nan 8.190 nan 0.000 0.451 56 S N -0.978 114.699 115.700 -0.039 0.000 2.402 56 S HA -0.217 4.252 4.470 -0.002 0.000 0.229 56 S C 1.902 176.487 174.600 -0.025 0.000 1.021 56 S CA 0.937 59.118 58.200 -0.032 0.000 0.974 56 S CB -0.351 62.847 63.200 -0.003 0.000 0.800 56 S HN 0.557 nan 8.310 nan 0.000 0.484 57 Q N 1.255 121.046 119.800 -0.016 0.000 2.079 57 Q HA -0.057 4.282 4.340 -0.002 0.000 0.200 57 Q C 2.382 178.367 176.000 -0.024 0.000 0.974 57 Q CA 1.601 57.400 55.803 -0.007 0.000 0.840 57 Q CB -0.489 28.251 28.738 0.003 0.000 0.898 57 Q HN 0.736 nan 8.270 nan 0.000 0.430 58 Q N 0.106 119.874 119.800 -0.053 0.000 2.046 58 Q HA -0.057 4.282 4.340 -0.002 0.000 0.200 58 Q C 2.291 178.215 176.000 -0.127 0.000 0.975 58 Q CA 0.895 56.651 55.803 -0.079 0.000 0.836 58 Q CB -0.029 28.649 28.738 -0.099 0.000 0.896 58 Q HN 0.291 nan 8.270 nan 0.000 0.428 59 L N -0.035 121.060 121.223 -0.213 0.000 2.046 59 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 59 L C 2.399 179.265 176.870 -0.007 0.000 1.077 59 L CA 1.274 55.894 54.840 -0.367 0.000 0.747 59 L CB -0.316 41.441 42.059 -0.504 0.000 0.896 59 L HN 0.152 nan 8.230 nan 0.000 0.432 60 R N -0.561 119.960 120.500 0.035 0.000 2.115 60 R HA -0.187 4.152 4.340 -0.002 0.000 0.230 60 R C 2.302 178.665 176.300 0.105 0.000 1.111 60 R CA 1.151 57.316 56.100 0.108 0.000 0.976 60 R CB -0.229 30.115 30.300 0.074 0.000 0.870 60 R HN 0.427 nan 8.270 nan 0.000 0.445 61 Q N 0.863 120.696 119.800 0.054 0.000 2.046 61 Q HA -0.118 4.221 4.340 -0.002 0.000 0.200 61 Q C 2.037 178.089 176.000 0.088 0.000 0.975 61 Q CA 1.208 57.039 55.803 0.048 0.000 0.836 61 Q CB 0.056 28.800 28.738 0.011 0.000 0.896 61 Q HN 0.339 nan 8.270 nan 0.000 0.428 62 L N 0.463 121.748 121.223 0.103 0.000 2.083 62 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 62 L C 2.446 179.479 176.870 0.273 0.000 1.083 62 L CA 0.389 55.334 54.840 0.176 0.000 0.752 62 L CB -0.469 41.698 42.059 0.180 0.000 0.899 62 L HN 0.318 nan 8.230 nan 0.000 0.433 63 L N 0.406 121.829 121.223 0.334 0.000 2.017 63 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 63 L C 2.392 179.397 176.870 0.225 0.000 1.073 63 L CA 2.160 57.170 54.840 0.283 0.000 0.745 63 L CB -1.207 41.034 42.059 0.302 0.000 0.894 63 L HN 0.120 nan 8.230 nan 0.000 0.432 64 G N -1.116 107.815 108.800 0.218 0.000 2.442 64 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.219 64 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.219 64 G C 1.273 176.307 174.900 0.224 0.000 1.141 64 G CA 0.879 46.131 45.100 0.252 0.000 0.763 64 G HN 0.432 nan 8.290 nan 0.000 0.554 65 D N 0.460 120.953 120.400 0.155 0.000 2.123 65 D HA -0.093 4.546 4.640 -0.002 0.000 0.196 65 D C 2.700 179.087 176.300 0.144 0.000 0.992 65 D CA 0.988 55.064 54.000 0.127 0.000 0.833 65 D CB -0.275 40.587 40.800 0.103 0.000 0.954 65 D HN 0.420 nan 8.370 nan 0.000 0.455 66 Q N -0.319 119.572 119.800 0.153 0.000 2.119 66 Q HA -0.071 4.268 4.340 -0.002 0.000 0.201 66 Q C 2.162 178.233 176.000 0.120 0.000 0.972 66 Q CA 0.416 56.295 55.803 0.126 0.000 0.847 66 Q CB 0.089 28.900 28.738 0.122 0.000 0.903 66 Q HN 0.202 nan 8.270 nan 0.000 0.433 67 L N 0.151 121.466 121.223 0.153 0.000 2.017 67 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 67 L C 2.347 179.309 176.870 0.154 0.000 1.073 67 L CA 1.402 56.315 54.840 0.121 0.000 0.745 67 L CB -1.076 41.056 42.059 0.122 0.000 0.894 67 L HN 0.147 nan 8.230 nan 0.000 0.432 68 V N 0.160 120.232 119.914 0.264 0.000 2.324 68 V HA -0.331 3.788 4.120 -0.002 0.000 0.250 68 V C 2.537 178.720 176.094 0.149 0.000 1.060 68 V CA 1.840 64.289 62.300 0.249 0.000 1.042 68 V CB -0.297 31.651 31.823 0.208 0.000 0.650 68 V HN 0.306 nan 8.190 nan 0.000 0.450 69 I N -0.840 119.800 120.570 0.117 0.000 2.226 69 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 69 I C 2.171 178.331 176.117 0.071 0.000 1.100 69 I CA 1.578 62.929 61.300 0.084 0.000 1.374 69 I CB -0.183 37.861 38.000 0.073 0.000 1.057 69 I HN 0.242 nan 8.210 nan 0.000 0.413 70 L N -0.278 120.986 121.223 0.067 0.000 2.313 70 L HA -0.099 4.240 4.340 -0.002 0.000 0.214 70 L C 2.134 179.029 176.870 0.041 0.000 1.119 70 L CA 0.692 55.557 54.840 0.042 0.000 0.809 70 L CB -0.168 41.906 42.059 0.026 0.000 0.933 70 L HN 0.264 nan 8.230 nan 0.000 0.449 71 L N -0.861 120.404 121.223 0.070 0.000 2.492 71 L HA 0.022 4.361 4.340 -0.002 0.000 0.223 71 L C 1.239 178.173 176.870 0.107 0.000 1.132 71 L CA 0.060 54.956 54.840 0.093 0.000 0.850 71 L CB -0.189 41.977 42.059 0.178 0.000 0.966 71 L HN 0.156 nan 8.230 nan 0.000 0.454 72 R N 0.411 120.965 120.500 0.090 0.000 2.738 72 R HA -0.063 4.276 4.340 -0.002 0.000 0.268 72 R C 1.256 177.588 176.300 0.053 0.000 1.062 72 R CA -0.027 56.119 56.100 0.077 0.000 1.158 72 R CB 0.542 30.881 30.300 0.066 0.000 1.046 72 R HN 0.097 nan 8.270 nan 0.000 0.493 73 E N 0.687 120.915 120.200 0.048 0.000 2.085 73 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 73 E C -0.350 176.265 176.600 0.025 0.000 0.994 73 E CA 1.213 57.633 56.400 0.032 0.000 0.801 73 E CB 0.291 30.009 29.700 0.031 0.000 0.743 73 E HN 0.471 nan 8.360 nan 0.000 0.453 74 T N 3.114 117.684 114.554 0.028 0.000 3.241 74 T HA 0.312 4.661 4.350 -0.002 0.000 0.387 74 T C -2.600 172.116 174.700 0.026 0.000 1.451 74 T CA -1.318 60.795 62.100 0.023 0.000 1.363 74 T CB 1.435 70.315 68.868 0.020 0.000 1.074 74 T HN 0.044 nan 8.240 nan 0.000 0.598 75 P HA 0.054 nan 4.420 nan 0.000 0.261 75 P C -0.259 177.057 177.300 0.027 0.000 1.173 75 P CA -0.076 63.042 63.100 0.030 0.000 0.760 75 P CB 0.422 32.137 31.700 0.025 0.000 0.783 76 D N 2.530 122.948 120.400 0.031 0.000 2.365 76 D HA 0.148 4.787 4.640 -0.002 0.000 0.237 76 D C 1.538 177.854 176.300 0.027 0.000 1.190 76 D CA -0.142 53.875 54.000 0.027 0.000 0.867 76 D CB 0.430 41.247 40.800 0.029 0.000 1.050 76 D HN 0.390 nan 8.370 nan 0.000 0.491 77 G N 3.349 112.162 108.800 0.022 0.000 2.422 77 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 77 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 77 G C 1.238 176.153 174.900 0.024 0.000 1.146 77 G CA 0.523 45.635 45.100 0.021 0.000 0.769 77 G HN 0.468 nan 8.290 nan 0.000 0.547 78 Q N 0.525 120.339 119.800 0.024 0.000 2.020 78 Q HA -0.037 4.302 4.340 -0.002 0.000 0.202 78 Q C 3.042 179.061 176.000 0.032 0.000 0.982 78 Q CA 1.477 57.295 55.803 0.025 0.000 0.838 78 Q CB -0.754 27.997 28.738 0.022 0.000 0.899 78 Q HN 0.442 nan 8.270 nan 0.000 0.423 79 A N 1.086 123.926 122.820 0.033 0.000 1.933 79 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 79 A C 2.153 179.767 177.584 0.050 0.000 1.175 79 A CA 1.354 53.415 52.037 0.040 0.000 0.628 79 A CB -0.645 18.379 19.000 0.040 0.000 0.814 79 A HN 0.323 nan 8.150 nan 0.000 0.444 80 L N -0.127 121.125 121.223 0.049 0.000 2.046 80 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 80 L C 2.278 179.187 176.870 0.065 0.000 1.077 80 L CA 2.611 57.485 54.840 0.057 0.000 0.747 80 L CB -0.543 41.542 42.059 0.045 0.000 0.896 80 L HN 0.481 nan 8.230 nan 0.000 0.432 81 E N 0.038 120.270 120.200 0.053 0.000 2.106 81 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 81 E C 2.289 178.929 176.600 0.066 0.000 0.984 81 E CA 1.101 57.535 56.400 0.056 0.000 0.806 81 E CB -0.023 29.701 29.700 0.040 0.000 0.750 81 E HN 0.548 nan 8.360 nan 0.000 0.458 82 R N -0.028 120.507 120.500 0.058 0.000 2.075 82 R HA -0.054 4.285 4.340 -0.002 0.000 0.232 82 R C 2.675 179.019 176.300 0.073 0.000 1.126 82 R CA 1.349 57.483 56.100 0.057 0.000 0.963 82 R CB -0.468 29.859 30.300 0.045 0.000 0.858 82 R HN 0.039 nan 8.270 nan 0.000 0.435 83 S N 0.781 116.532 115.700 0.085 0.000 2.382 83 S HA -0.180 4.289 4.470 -0.002 0.000 0.228 83 S C 1.882 176.576 174.600 0.156 0.000 1.027 83 S CA 1.315 59.582 58.200 0.112 0.000 0.991 83 S CB 0.043 63.312 63.200 0.116 0.000 0.823 83 S HN 0.315 nan 8.310 nan 0.000 0.469 84 Q N 0.678 120.575 119.800 0.160 0.000 2.119 84 Q HA -0.065 4.274 4.340 -0.002 0.000 0.201 84 Q C 2.270 178.390 176.000 0.199 0.000 0.972 84 Q CA 1.240 57.180 55.803 0.228 0.000 0.847 84 Q CB -0.263 28.596 28.738 0.202 0.000 0.903 84 Q HN 0.591 nan 8.270 nan 0.000 0.433 85 N N 0.676 119.456 118.700 0.134 0.000 2.142 85 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 85 N C 0.987 176.548 175.510 0.085 0.000 1.023 85 N CA 1.330 54.441 53.050 0.102 0.000 0.852 85 N CB 0.113 38.643 38.487 0.071 0.000 0.998 85 N HN 0.182 nan 8.380 nan 0.000 0.424 86 D N 0.427 120.874 120.400 0.079 0.000 2.104 86 D HA -0.163 4.476 4.640 -0.002 0.000 0.194 86 D C 1.683 178.001 176.300 0.030 0.000 0.994 86 D CA 0.699 54.727 54.000 0.046 0.000 0.830 86 D CB -0.744 40.082 40.800 0.043 0.000 0.959 86 D HN 0.290 nan 8.370 nan 0.000 0.452 87 F N 1.781 121.672 119.950 -0.098 0.000 2.065 87 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 87 F C 2.511 178.163 175.800 -0.246 0.000 1.112 87 F CA 1.637 59.497 58.000 -0.232 0.000 1.212 87 F CB 0.093 38.828 39.000 -0.442 0.000 0.975 87 F HN -0.175 nan 8.300 nan 0.000 0.476 88 R N -0.276 120.302 120.500 0.130 0.000 2.091 88 R HA -0.214 4.125 4.340 -0.002 0.000 0.238 88 R C 2.424 178.733 176.300 0.015 0.000 1.136 88 R CA 1.809 57.967 56.100 0.096 0.000 0.959 88 R CB -0.511 29.868 30.300 0.130 0.000 0.856 88 R HN 0.336 nan 8.270 nan 0.000 0.437 89 R N 0.765 121.266 120.500 0.001 0.000 2.066 89 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 89 R C 2.091 178.354 176.300 -0.062 0.000 1.131 89 R CA 1.455 57.545 56.100 -0.018 0.000 0.955 89 R CB -0.272 30.023 30.300 -0.008 0.000 0.851 89 R HN 0.017 nan 8.270 nan 0.000 0.432 90 V N 1.692 121.537 119.914 -0.113 0.000 2.287 90 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 90 V C 2.362 178.346 176.094 -0.185 0.000 1.053 90 V CA 1.787 63.989 62.300 -0.163 0.000 1.027 90 V CB -0.641 31.043 31.823 -0.232 0.000 0.646 90 V HN 0.384 nan 8.190 nan 0.000 0.447 91 L N 0.332 121.411 121.223 -0.239 0.000 1.994 91 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 91 L C 2.439 179.266 176.870 -0.073 0.000 1.071 91 L CA 2.018 56.749 54.840 -0.182 0.000 0.745 91 L CB -0.803 41.171 42.059 -0.142 0.000 0.892 91 L HN 0.380 nan 8.230 nan 0.000 0.431 92 E N -0.891 119.286 120.200 -0.038 0.000 2.051 92 E HA -0.317 4.032 4.350 -0.002 0.000 0.192 92 E C 2.104 178.691 176.600 -0.022 0.000 0.991 92 E CA 1.379 57.772 56.400 -0.013 0.000 0.799 92 E CB -0.197 29.506 29.700 0.005 0.000 0.748 92 E HN 0.636 nan 8.360 nan 0.000 0.449 93 Q N 0.784 120.565 119.800 -0.032 0.000 2.135 93 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 93 Q C 2.073 178.052 176.000 -0.035 0.000 0.981 93 Q CA 2.008 57.793 55.803 -0.030 0.000 0.856 93 Q CB -0.462 28.256 28.738 -0.033 0.000 0.902 93 Q HN 0.240 nan 8.270 nan 0.000 0.425 94 G N 0.178 108.949 108.800 -0.050 0.000 2.402 94 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.216 94 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.216 94 G C 1.330 176.209 174.900 -0.034 0.000 1.162 94 G CA 0.736 45.807 45.100 -0.048 0.000 0.777 94 G HN 0.353 nan 8.290 nan 0.000 0.539 95 R N 0.754 121.237 120.500 -0.029 0.000 2.080 95 R HA 0.016 4.355 4.340 -0.002 0.000 0.236 95 R C 3.003 179.291 176.300 -0.020 0.000 1.137 95 R CA 1.333 57.423 56.100 -0.018 0.000 0.943 95 R CB -0.600 29.697 30.300 -0.005 0.000 0.846 95 R HN 0.304 nan 8.270 nan 0.000 0.431 96 A N 1.335 124.143 122.820 -0.019 0.000 2.032 96 A HA -0.192 4.127 4.320 -0.002 0.000 0.221 96 A C 1.429 178.997 177.584 -0.028 0.000 1.165 96 A CA 1.755 53.781 52.037 -0.020 0.000 0.645 96 A CB -0.598 18.393 19.000 -0.015 0.000 0.807 96 A HN 0.494 nan 8.150 nan 0.000 0.453 97 N N -1.272 117.410 118.700 -0.030 0.000 2.236 97 N HA 0.035 4.774 4.740 -0.002 0.000 0.196 97 N C -0.556 174.922 175.510 -0.054 0.000 1.114 97 N CA -0.014 53.014 53.050 -0.036 0.000 0.859 97 N CB 0.368 38.842 38.487 -0.022 0.000 0.982 97 N HN 0.201 nan 8.380 nan 0.000 0.493 98 T N 1.258 115.781 114.554 -0.053 0.000 2.761 98 T HA 0.075 4.424 4.350 -0.002 0.000 0.296 98 T C 1.795 176.432 174.700 -0.105 0.000 0.934 98 T CA -0.391 61.671 62.100 -0.064 0.000 1.091 98 T CB 1.685 70.532 68.868 -0.035 0.000 0.896 98 T HN -0.010 nan 8.240 nan 0.000 0.515 99 V N 0.859 120.664 119.914 -0.182 0.000 2.500 99 V HA 0.092 4.212 4.120 -0.002 0.000 0.243 99 V C 0.867 176.873 176.094 -0.145 0.000 1.039 99 V CA 0.501 62.660 62.300 -0.235 0.000 1.053 99 V CB -0.692 30.825 31.823 -0.510 0.000 0.695 99 V HN 0.755 nan 8.190 nan 0.000 0.463 100 D N 1.414 121.745 120.400 -0.115 0.000 2.450 100 D HA 0.104 4.743 4.640 -0.002 0.000 0.247 100 D C 1.563 177.856 176.300 -0.012 0.000 1.162 100 D CA 0.846 54.825 54.000 -0.035 0.000 0.879 100 D CB 1.328 42.150 40.800 0.036 0.000 1.163 100 D HN 0.511 nan 8.370 nan 0.000 0.472 101 S N 2.930 118.628 115.700 -0.004 0.000 2.402 101 S HA -0.163 4.306 4.470 -0.002 0.000 0.229 101 S C 1.999 176.605 174.600 0.010 0.000 1.021 101 S CA 0.587 58.786 58.200 -0.002 0.000 0.974 101 S CB -0.204 62.995 63.200 -0.001 0.000 0.800 101 S HN 0.519 nan 8.310 nan 0.000 0.484 102 A N 1.708 124.540 122.820 0.021 0.000 1.969 102 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 102 A C 2.110 179.709 177.584 0.025 0.000 1.169 102 A CA 1.326 53.377 52.037 0.023 0.000 0.635 102 A CB -0.551 18.465 19.000 0.027 0.000 0.810 102 A HN 0.661 nan 8.150 nan 0.000 0.445 103 E N -0.481 119.738 120.200 0.032 0.000 2.158 103 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 103 E C 2.223 178.832 176.600 0.016 0.000 0.982 103 E CA 0.899 57.317 56.400 0.031 0.000 0.823 103 E CB -0.122 29.607 29.700 0.048 0.000 0.766 103 E HN 0.716 nan 8.360 nan 0.000 0.468 104 Q N 0.417 120.221 119.800 0.007 0.000 2.050 104 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 104 Q C 2.276 178.282 176.000 0.010 0.000 0.980 104 Q CA 1.511 57.315 55.803 0.001 0.000 0.840 104 Q CB -0.185 28.549 28.738 -0.007 0.000 0.898 104 Q HN 0.230 nan 8.270 nan 0.000 0.424 105 A N 1.017 123.844 122.820 0.012 0.000 1.930 105 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 105 A C 2.305 179.903 177.584 0.022 0.000 1.175 105 A CA 1.438 53.485 52.037 0.017 0.000 0.627 105 A CB -0.769 18.240 19.000 0.015 0.000 0.815 105 A HN 0.398 nan 8.150 nan 0.000 0.443 106 A N -0.179 122.654 122.820 0.023 0.000 1.908 106 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 106 A C 2.129 179.734 177.584 0.034 0.000 1.181 106 A CA 1.633 53.687 52.037 0.028 0.000 0.627 106 A CB -0.609 18.406 19.000 0.025 0.000 0.818 106 A HN 0.476 nan 8.150 nan 0.000 0.445 107 L N -0.588 120.652 121.223 0.028 0.000 2.217 107 L HA -0.134 4.205 4.340 -0.002 0.000 0.211 107 L C 1.825 178.722 176.870 0.045 0.000 1.107 107 L CA 0.930 55.789 54.840 0.032 0.000 0.783 107 L CB -0.443 41.624 42.059 0.012 0.000 0.919 107 L HN 0.314 nan 8.230 nan 0.000 0.442 108 D N 0.070 120.493 120.400 0.039 0.000 2.117 108 D HA -0.135 4.504 4.640 -0.002 0.000 0.198 108 D C 2.146 178.480 176.300 0.057 0.000 0.982 108 D CA 1.468 55.495 54.000 0.045 0.000 0.828 108 D CB -0.324 40.496 40.800 0.033 0.000 0.967 108 D HN 0.330 nan 8.370 nan 0.000 0.464 109 G N 0.934 109.765 108.800 0.051 0.000 2.469 109 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.219 109 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.219 109 G C 1.872 176.822 174.900 0.082 0.000 1.150 109 G CA 0.876 46.010 45.100 0.057 0.000 0.763 109 G HN 0.248 nan 8.290 nan 0.000 0.561 110 V N 0.497 120.469 119.914 0.097 0.000 2.358 110 V HA -0.142 3.977 4.120 -0.002 0.000 0.246 110 V C 2.775 178.991 176.094 0.203 0.000 1.047 110 V CA 2.069 64.458 62.300 0.148 0.000 1.035 110 V CB -0.469 31.440 31.823 0.143 0.000 0.658 110 V HN 0.401 nan 8.190 nan 0.000 0.452 111 R N 0.160 120.762 120.500 0.171 0.000 2.080 111 R HA -0.207 4.132 4.340 -0.002 0.000 0.236 111 R C 2.098 178.502 176.300 0.173 0.000 1.137 111 R CA 2.259 58.476 56.100 0.195 0.000 0.943 111 R CB -0.414 29.964 30.300 0.130 0.000 0.846 111 R HN 0.527 nan 8.270 nan 0.000 0.431 112 D N 0.124 120.593 120.400 0.115 0.000 2.117 112 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 112 D C 1.739 178.085 176.300 0.077 0.000 0.987 112 D CA 1.510 55.559 54.000 0.082 0.000 0.829 112 D CB -0.283 40.552 40.800 0.058 0.000 0.961 112 D HN 0.409 nan 8.370 nan 0.000 0.460 113 A N 0.280 123.156 122.820 0.094 0.000 1.902 113 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 113 A C 2.179 179.806 177.584 0.070 0.000 1.181 113 A CA 1.143 53.225 52.037 0.076 0.000 0.623 113 A CB -0.990 18.063 19.000 0.089 0.000 0.818 113 A HN 0.288 nan 8.150 nan 0.000 0.443 114 Y N 0.061 120.363 120.300 0.004 0.000 2.181 114 Y HA -0.150 4.399 4.550 -0.001 0.000 0.288 114 Y C 1.886 177.741 175.900 -0.075 0.000 1.146 114 Y CA 1.540 59.582 58.100 -0.096 0.000 1.164 114 Y CB -0.280 38.109 38.460 -0.118 0.000 0.982 114 Y HN 0.201 nan 8.280 nan 0.000 0.515 115 L N 0.415 121.608 121.223 -0.050 0.000 2.042 115 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 115 L C 2.509 179.298 176.870 -0.135 0.000 1.076 115 L CA 1.712 56.492 54.840 -0.100 0.000 0.749 115 L CB -1.195 40.870 42.059 0.011 0.000 0.893 115 L HN 0.292 nan 8.230 nan 0.000 0.432 116 Q N -0.839 118.921 119.800 -0.067 0.000 2.084 116 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 116 Q C 2.332 178.337 176.000 0.009 0.000 0.978 116 Q CA 1.330 57.138 55.803 0.009 0.000 0.844 116 Q CB -0.380 28.373 28.738 0.025 0.000 0.898 116 Q HN 0.468 nan 8.270 nan 0.000 0.426 117 L N 0.712 121.841 121.223 -0.157 0.000 2.017 117 L HA -0.259 4.080 4.340 -0.002 0.000 0.208 117 L C 2.256 178.962 176.870 -0.274 0.000 1.073 117 L CA 1.634 56.346 54.840 -0.213 0.000 0.745 117 L CB -0.272 41.596 42.059 -0.319 0.000 0.894 117 L HN 0.346 nan 8.230 nan 0.000 0.432 118 Q N -0.577 118.931 119.800 -0.487 0.000 2.124 118 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 118 Q C 2.219 178.103 176.000 -0.195 0.000 0.977 118 Q CA 1.725 57.304 55.803 -0.373 0.000 0.850 118 Q CB -0.179 28.313 28.738 -0.409 0.000 0.901 118 Q HN 0.673 nan 8.270 nan 0.000 0.429 119 A N -0.026 122.695 122.820 -0.164 0.000 2.019 119 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 119 A C 1.039 178.450 177.584 -0.288 0.000 1.164 119 A CA 1.589 53.506 52.037 -0.200 0.000 0.644 119 A CB -0.410 18.461 19.000 -0.216 0.000 0.805 119 A HN 0.397 nan 8.150 nan 0.000 0.449 120 H N -2.222 116.783 119.070 -0.110 0.000 2.652 120 H HA 0.157 4.712 4.556 -0.002 0.000 0.274 120 H C 1.831 177.111 175.328 -0.081 0.000 1.021 120 H CA 0.832 56.829 56.048 -0.084 0.000 1.187 120 H CB 0.392 30.106 29.762 -0.079 0.000 1.505 120 H HN 0.368 nan 8.280 nan 0.000 0.530 121 T N 1.152 115.697 114.554 -0.015 0.000 2.812 121 T HA -0.067 4.282 4.350 -0.002 0.000 0.264 121 T C -0.640 174.044 174.700 -0.026 0.000 1.042 121 T CA 0.876 62.959 62.100 -0.029 0.000 1.140 121 T CB -0.726 68.106 68.868 -0.060 0.000 0.870 121 T HN 0.300 nan 8.240 nan 0.000 0.445 122 P HA -0.003 nan 4.420 nan 0.000 0.219 122 P C 1.383 178.668 177.300 -0.026 0.000 1.146 122 P CA 1.002 64.081 63.100 -0.035 0.000 0.808 122 P CB -0.186 31.484 31.700 -0.050 0.000 0.779 123 A N -0.538 122.268 122.820 -0.024 0.000 1.908 123 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 123 A C 1.951 179.528 177.584 -0.011 0.000 1.181 123 A CA 1.599 53.627 52.037 -0.014 0.000 0.627 123 A CB -1.644 17.355 19.000 -0.001 0.000 0.818 123 A HN 0.111 nan 8.150 nan 0.000 0.445 124 L N -0.642 120.575 121.223 -0.009 0.000 2.362 124 L HA -0.027 4.312 4.340 -0.002 0.000 0.219 124 L C 2.155 179.021 176.870 -0.007 0.000 1.134 124 L CA 1.028 55.863 54.840 -0.010 0.000 0.807 124 L CB -0.430 41.623 42.059 -0.010 0.000 0.927 124 L HN 0.359 nan 8.230 nan 0.000 0.447 125 L N -1.943 119.275 121.223 -0.008 0.000 2.249 125 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 125 L C 2.390 179.257 176.870 -0.006 0.000 1.090 125 L CA 0.189 55.026 54.840 -0.004 0.000 0.802 125 L CB -0.336 41.720 42.059 -0.005 0.000 0.947 125 L HN 0.155 nan 8.230 nan 0.000 0.453 126 E N 1.251 121.446 120.200 -0.009 0.000 2.012 126 E HA -0.087 4.262 4.350 -0.002 0.000 0.197 126 E C 0.794 177.390 176.600 -0.007 0.000 1.007 126 E CA 1.320 57.715 56.400 -0.009 0.000 0.816 126 E CB -0.060 29.633 29.700 -0.012 0.000 0.762 126 E HN 0.320 nan 8.360 nan 0.000 0.451 127 A N 2.345 125.160 122.820 -0.009 0.000 2.360 127 A HA 0.487 4.806 4.320 -0.002 0.000 0.309 127 A C -2.293 175.285 177.584 -0.010 0.000 1.311 127 A CA -1.339 50.692 52.037 -0.009 0.000 0.805 127 A CB 0.634 19.627 19.000 -0.011 0.000 1.144 127 A HN -0.054 nan 8.150 nan 0.000 0.486 131 D N -0.352 120.052 120.400 0.007 0.000 2.392 131 D HA 0.135 4.774 4.640 -0.002 0.000 0.206 131 D C 0.410 176.724 176.300 0.023 0.000 1.046 131 D CA 1.104 55.111 54.000 0.011 0.000 0.865 131 D CB 0.199 41.002 40.800 0.007 0.000 0.969 131 D HN 0.696 nan 8.370 nan 0.000 0.509 132 N N -0.598 118.124 118.700 0.036 0.000 2.774 132 N HA 0.157 4.896 4.740 -0.002 0.000 0.264 132 N C -0.694 174.858 175.510 0.070 0.000 1.415 132 N CA -0.603 52.475 53.050 0.047 0.000 0.815 132 N CB 2.011 40.526 38.487 0.046 0.000 1.514 132 N HN -0.439 nan 8.380 nan 0.000 0.523 133 D N -0.684 119.758 120.400 0.069 0.000 2.349 133 D HA 0.123 4.762 4.640 -0.002 0.000 0.214 133 D C 1.703 178.060 176.300 0.096 0.000 1.063 133 D CA 0.248 54.298 54.000 0.084 0.000 0.847 133 D CB -0.097 40.740 40.800 0.061 0.000 0.933 133 D HN 0.769 nan 8.370 nan 0.000 0.513 134 G N 0.705 109.561 108.800 0.094 0.000 2.469 134 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.220 134 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.220 134 G C 1.380 176.352 174.900 0.119 0.000 1.136 134 G CA 0.299 45.453 45.100 0.089 0.000 0.759 134 G HN 0.274 nan 8.290 nan 0.000 0.562 135 F N 1.454 121.431 119.950 0.045 0.000 2.128 135 F HA 0.011 4.537 4.527 -0.001 0.000 0.295 135 F C 2.926 178.791 175.800 0.109 0.000 1.100 135 F CA 1.609 59.645 58.000 0.061 0.000 1.260 135 F CB -0.470 38.550 39.000 0.033 0.000 1.009 135 F HN 0.183 nan 8.300 nan 0.000 0.476 136 S N 0.217 116.044 115.700 0.213 0.000 2.368 136 S HA -0.308 4.161 4.470 -0.002 0.000 0.226 136 S C 1.967 176.606 174.600 0.066 0.000 1.044 136 S CA 2.155 60.454 58.200 0.166 0.000 1.062 136 S CB -0.612 62.690 63.200 0.170 0.000 0.931 136 S HN 0.636 nan 8.310 nan 0.000 0.440 137 E N 0.731 120.949 120.200 0.029 0.000 2.077 137 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 137 E C 2.433 178.995 176.600 -0.063 0.000 0.989 137 E CA 1.093 57.489 56.400 -0.007 0.000 0.800 137 E CB -0.342 29.362 29.700 0.005 0.000 0.746 137 E HN 0.654 nan 8.360 nan 0.000 0.452 138 A N 1.150 123.908 122.820 -0.103 0.000 1.929 138 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 138 A C 1.970 179.438 177.584 -0.193 0.000 1.176 138 A CA 0.861 52.812 52.037 -0.142 0.000 0.628 138 A CB -0.625 18.292 19.000 -0.138 0.000 0.816 138 A HN 0.343 nan 8.150 nan 0.000 0.444 139 F N 1.489 121.162 119.950 -0.462 0.000 2.134 139 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 139 F C 1.894 177.586 175.800 -0.179 0.000 1.097 139 F CA 1.875 59.641 58.000 -0.390 0.000 1.264 139 F CB -0.370 38.326 39.000 -0.506 0.000 1.001 139 F HN 0.267 nan 8.300 nan 0.000 0.479 140 N N 0.832 119.344 118.700 -0.313 0.000 2.069 140 N HA -0.131 4.608 4.740 -0.002 0.000 0.191 140 N C 2.164 177.488 175.510 -0.309 0.000 1.031 140 N CA 1.801 54.637 53.050 -0.357 0.000 0.852 140 N CB -1.104 37.308 38.487 -0.124 0.000 1.018 140 N HN 0.446 nan 8.380 nan 0.000 0.423 141 G N 0.828 109.505 108.800 -0.205 0.000 2.421 141 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.216 141 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.216 141 G C 1.555 176.354 174.900 -0.169 0.000 1.171 141 G CA 0.941 45.950 45.100 -0.151 0.000 0.775 141 G HN 0.365 nan 8.290 nan 0.000 0.543 142 L N 1.710 122.816 121.223 -0.196 0.000 1.989 142 L HA -0.084 4.255 4.340 -0.002 0.000 0.211 142 L C 2.987 179.738 176.870 -0.199 0.000 1.071 142 L CA 2.656 57.397 54.840 -0.164 0.000 0.749 142 L CB -0.684 41.300 42.059 -0.125 0.000 0.890 142 L HN 0.431 nan 8.230 nan 0.000 0.431 143 R N -1.151 119.132 120.500 -0.361 0.000 2.092 143 R HA -0.116 4.223 4.340 -0.002 0.000 0.231 143 R C 1.949 178.128 176.300 -0.202 0.000 1.119 143 R CA 1.474 57.383 56.100 -0.319 0.000 0.970 143 R CB -1.330 28.621 30.300 -0.582 0.000 0.864 143 R HN 0.270 nan 8.270 nan 0.000 0.440 144 L N 1.275 122.373 121.223 -0.208 0.000 2.012 144 L HA -0.052 4.288 4.340 -0.002 0.000 0.210 144 L C 2.459 179.276 176.870 -0.089 0.000 1.073 144 L CA 1.772 56.537 54.840 -0.126 0.000 0.748 144 L CB -0.885 41.104 42.059 -0.116 0.000 0.891 144 L HN 0.247 nan 8.230 nan 0.000 0.431 145 R N -1.092 119.353 120.500 -0.091 0.000 2.081 145 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 145 R C 2.266 178.537 176.300 -0.047 0.000 1.131 145 R CA 1.039 57.102 56.100 -0.061 0.000 0.960 145 R CB -0.377 29.889 30.300 -0.057 0.000 0.856 145 R HN 0.318 nan 8.270 nan 0.000 0.436 146 L N 0.668 121.859 121.223 -0.054 0.000 2.027 146 L HA -0.214 4.125 4.340 -0.002 0.000 0.206 146 L C 2.582 179.437 176.870 -0.025 0.000 1.074 146 L CA 1.464 56.285 54.840 -0.033 0.000 0.745 146 L CB -0.503 41.540 42.059 -0.027 0.000 0.898 146 L HN 0.251 nan 8.230 nan 0.000 0.433 147 Q N -0.047 119.732 119.800 -0.034 0.000 2.030 147 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 147 Q C 1.871 177.861 176.000 -0.017 0.000 0.986 147 Q CA 1.799 57.589 55.803 -0.022 0.000 0.843 147 Q CB -0.204 28.516 28.738 -0.030 0.000 0.904 147 Q HN 0.488 nan 8.270 nan 0.000 0.420 148 D N 0.691 121.076 120.400 -0.025 0.000 2.117 148 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 148 D C 1.886 178.178 176.300 -0.012 0.000 0.987 148 D CA 0.683 54.672 54.000 -0.019 0.000 0.829 148 D CB -0.243 40.541 40.800 -0.026 0.000 0.961 148 D HN 0.115 nan 8.370 nan 0.000 0.460 149 L N 0.560 121.775 121.223 -0.013 0.000 2.046 149 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 149 L C 2.203 179.073 176.870 -0.000 0.000 1.077 149 L CA 1.734 56.569 54.840 -0.008 0.000 0.747 149 L CB -0.377 41.676 42.059 -0.009 0.000 0.896 149 L HN -0.036 nan 8.230 nan 0.000 0.432 150 Q N -0.977 118.824 119.800 0.002 0.000 2.046 150 Q HA -0.234 4.105 4.340 -0.002 0.000 0.200 150 Q C 2.261 178.271 176.000 0.018 0.000 0.975 150 Q CA 1.909 57.718 55.803 0.010 0.000 0.836 150 Q CB -0.119 28.625 28.738 0.010 0.000 0.896 150 Q HN 0.681 nan 8.270 nan 0.000 0.428 151 Q N 0.133 119.942 119.800 0.014 0.000 2.124 151 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 151 Q C 2.229 178.239 176.000 0.017 0.000 0.977 151 Q CA 0.958 56.773 55.803 0.020 0.000 0.850 151 Q CB -0.118 28.627 28.738 0.011 0.000 0.901 151 Q HN 0.419 nan 8.270 nan 0.000 0.429 152 L N 0.374 121.601 121.223 0.007 0.000 2.012 152 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 152 L C 2.296 179.171 176.870 0.009 0.000 1.073 152 L CA 1.642 56.484 54.840 0.003 0.000 0.748 152 L CB -0.667 41.391 42.059 -0.002 0.000 0.891 152 L HN 0.245 nan 8.230 nan 0.000 0.431 153 A N -0.068 122.761 122.820 0.015 0.000 1.877 153 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 153 A C 2.187 179.795 177.584 0.040 0.000 1.186 153 A CA 1.536 53.586 52.037 0.021 0.000 0.620 153 A CB -0.704 18.307 19.000 0.019 0.000 0.822 153 A HN 0.461 nan 8.150 nan 0.000 0.443 154 L N -0.707 120.551 121.223 0.057 0.000 1.989 154 L HA -0.230 4.109 4.340 -0.002 0.000 0.211 154 L C 3.134 180.065 176.870 0.103 0.000 1.071 154 L CA 1.294 56.202 54.840 0.113 0.000 0.749 154 L CB -0.640 41.498 42.059 0.132 0.000 0.890 154 L HN 0.431 nan 8.230 nan 0.000 0.431 155 A N 0.281 123.126 122.820 0.041 0.000 1.940 155 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 155 A C 2.397 179.965 177.584 -0.027 0.000 1.176 155 A CA 1.861 53.885 52.037 -0.022 0.000 0.631 155 A CB -1.380 17.605 19.000 -0.025 0.000 0.814 155 A HN 0.490 nan 8.150 nan 0.000 0.446 156 G N 0.054 108.854 108.800 -0.000 0.000 2.446 156 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 156 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 156 G C 1.541 176.445 174.900 0.007 0.000 1.168 156 G CA 1.145 46.244 45.100 -0.001 0.000 0.771 156 G HN 0.483 nan 8.290 nan 0.000 0.551 157 I N 0.516 121.110 120.570 0.039 0.000 2.127 157 I HA -0.211 3.958 4.170 -0.002 0.000 0.241 157 I C 3.014 179.159 176.117 0.047 0.000 1.075 157 I CA 1.467 62.809 61.300 0.070 0.000 1.334 157 I CB -0.436 37.647 38.000 0.138 0.000 1.040 157 I HN 0.249 nan 8.210 nan 0.000 0.405 158 S N 0.350 116.034 115.700 -0.026 0.000 2.374 158 S HA -0.264 4.205 4.470 -0.002 0.000 0.227 158 S C 1.824 176.339 174.600 -0.142 0.000 1.037 158 S CA 1.927 59.980 58.200 -0.245 0.000 1.024 158 S CB -0.231 62.621 63.200 -0.579 0.000 0.861 158 S HN 0.432 nan 8.310 nan 0.000 0.456 159 E N 0.322 120.465 120.200 -0.094 0.000 2.208 159 E HA 0.045 4.394 4.350 -0.002 0.000 0.193 159 E C 2.261 178.839 176.600 -0.037 0.000 0.988 159 E CA 0.860 57.221 56.400 -0.065 0.000 0.828 159 E CB -0.223 29.447 29.700 -0.051 0.000 0.763 159 E HN 0.587 nan 8.360 nan 0.000 0.478 160 A N 1.261 124.069 122.820 -0.019 0.000 1.897 160 A HA -0.197 4.122 4.320 -0.002 0.000 0.215 160 A C 1.909 179.492 177.584 -0.001 0.000 1.181 160 A CA 1.194 53.228 52.037 -0.005 0.000 0.620 160 A CB -0.294 18.711 19.000 0.008 0.000 0.821 160 A HN 0.125 nan 8.150 nan 0.000 0.443 161 E N -0.385 119.819 120.200 0.006 0.000 2.058 161 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 161 E C 2.188 178.789 176.600 0.001 0.000 0.997 161 E CA 1.938 58.349 56.400 0.018 0.000 0.801 161 E CB -0.343 29.389 29.700 0.053 0.000 0.746 161 E HN 0.823 nan 8.360 nan 0.000 0.450 162 T N -0.335 114.206 114.554 -0.022 0.000 2.978 162 T HA -0.050 4.299 4.350 -0.002 0.000 0.262 162 T C 1.553 176.241 174.700 -0.021 0.000 1.063 162 T CA 0.448 62.532 62.100 -0.026 0.000 1.140 162 T CB -0.233 68.606 68.868 -0.048 0.000 0.886 162 T HN 0.147 nan 8.240 nan 0.000 0.470 163 S N 0.000 115.687 115.700 -0.021 0.000 2.498 163 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 163 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 163 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 163 S HN 0.000 nan 8.310 nan 0.000 0.517