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 3l34_1_B DATA FIRST_RESID 39 DATA SEQUENCE SNAQEQRXSH HYATIEVSQQ LRQLLGDQLV ILLRETPDGQ ALERSQNDFR DATA SEQUENCE RVLEQGRANT VDSAEQAALD GVRDAYLQLQ AHTPALLEAP XADNDGFSEA DATA SEQUENCE FNGLRLRLQD LQQLALAGIS EAET 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 0.000 174.594 174.600 -0.010 0.000 1.055 39 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 39 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 40 N N 1.516 120.209 118.700 -0.012 0.000 2.037 40 N HA -0.187 4.560 4.740 0.012 0.000 0.196 40 N C 1.781 177.274 175.510 -0.029 0.000 1.034 40 N CA 2.009 55.048 53.050 -0.019 0.000 0.861 40 N CB -0.555 37.923 38.487 -0.014 0.000 1.039 40 N HN 0.541 nan 8.380 nan 0.000 0.427 41 A N 1.139 123.946 122.820 -0.021 0.000 1.884 41 A HA -0.291 4.036 4.320 0.012 0.000 0.219 41 A C 2.199 179.759 177.584 -0.039 0.000 1.197 41 A CA 2.017 54.040 52.037 -0.025 0.000 0.637 41 A CB -1.291 17.704 19.000 -0.007 0.000 0.827 41 A HN 0.685 nan 8.150 nan 0.000 0.450 42 Q N -1.091 118.696 119.800 -0.022 0.000 2.135 42 Q HA -0.271 4.077 4.340 0.012 0.000 0.204 42 Q C 1.883 177.863 176.000 -0.034 0.000 0.981 42 Q CA 1.994 57.788 55.803 -0.015 0.000 0.856 42 Q CB -0.126 28.614 28.738 0.003 0.000 0.902 42 Q HN 0.650 nan 8.270 nan 0.000 0.425 43 E N 0.519 120.695 120.200 -0.040 0.000 2.077 43 E HA -0.184 4.173 4.350 0.012 0.000 0.193 43 E C 1.964 178.495 176.600 -0.115 0.000 0.989 43 E CA 1.463 57.834 56.400 -0.048 0.000 0.800 43 E CB -0.025 29.652 29.700 -0.038 0.000 0.746 43 E HN 0.451 nan 8.360 nan 0.000 0.452 44 Q N 0.025 119.723 119.800 -0.170 0.000 2.084 44 Q HA -0.074 4.273 4.340 0.012 0.000 0.202 44 Q C 0.898 176.504 176.000 -0.657 0.000 0.978 44 Q CA 0.818 56.406 55.803 -0.358 0.000 0.844 44 Q CB -0.074 28.507 28.738 -0.261 0.000 0.898 44 Q HN 0.133 nan 8.270 nan 0.000 0.426 48 H N 0.861 119.892 119.070 -0.064 0.000 2.293 48 H HA -0.034 4.529 4.556 0.012 0.000 0.300 48 H C 2.048 177.321 175.328 -0.091 0.000 1.082 48 H CA 1.895 57.865 56.048 -0.129 0.000 1.308 48 H CB -0.220 29.384 29.762 -0.262 0.000 1.375 48 H HN 0.417 nan 8.280 nan 0.000 0.495 49 H N -0.209 118.932 119.070 0.118 0.000 2.321 49 H HA -0.141 4.423 4.556 0.014 0.000 0.300 49 H C 2.060 177.371 175.328 -0.027 0.000 1.087 49 H CA 1.295 57.339 56.048 -0.006 0.000 1.319 49 H CB -0.678 29.018 29.762 -0.110 0.000 1.379 49 H HN 0.414 nan 8.280 nan 0.000 0.501 50 Y N 0.915 121.297 120.300 0.136 0.000 2.207 50 Y HA -0.169 4.379 4.550 -0.003 0.000 0.287 50 Y C 2.796 178.726 175.900 0.049 0.000 1.156 50 Y CA 1.018 59.160 58.100 0.071 0.000 1.182 50 Y CB -0.540 37.944 38.460 0.040 0.000 0.979 50 Y HN 0.213 nan 8.280 nan 0.000 0.521 51 A N -0.771 122.172 122.820 0.204 0.000 1.902 51 A HA -0.208 4.119 4.320 0.012 0.000 0.217 51 A C 2.313 179.944 177.584 0.079 0.000 1.181 51 A CA 2.329 54.437 52.037 0.118 0.000 0.623 51 A CB -1.189 17.869 19.000 0.098 0.000 0.818 51 A HN 0.407 nan 8.150 nan 0.000 0.443 52 T N 0.268 114.871 114.554 0.081 0.000 2.821 52 T HA -0.050 4.308 4.350 0.012 0.000 0.267 52 T C 1.765 176.488 174.700 0.039 0.000 1.046 52 T CA 1.321 63.451 62.100 0.049 0.000 1.139 52 T CB -0.395 68.513 68.868 0.065 0.000 0.871 52 T HN 0.428 nan 8.240 nan 0.000 0.454 53 I N 0.973 121.576 120.570 0.056 0.000 2.208 53 I HA -0.187 3.990 4.170 0.012 0.000 0.245 53 I C 2.742 178.887 176.117 0.046 0.000 1.097 53 I CA 1.369 62.697 61.300 0.046 0.000 1.363 53 I CB -0.303 37.736 38.000 0.064 0.000 1.051 53 I HN 0.209 nan 8.210 nan 0.000 0.413 54 E N 0.934 121.171 120.200 0.061 0.000 2.106 54 E HA -0.136 4.221 4.350 0.012 0.000 0.192 54 E C 2.101 178.698 176.600 -0.005 0.000 0.984 54 E CA 1.136 57.556 56.400 0.033 0.000 0.806 54 E CB -0.178 29.546 29.700 0.039 0.000 0.750 54 E HN 0.236 nan 8.360 nan 0.000 0.458 55 V N 0.899 120.805 119.914 -0.015 0.000 2.332 55 V HA -0.288 3.839 4.120 0.012 0.000 0.248 55 V C 2.490 178.537 176.094 -0.078 0.000 1.055 55 V CA 2.084 64.348 62.300 -0.059 0.000 1.038 55 V CB -0.901 30.887 31.823 -0.060 0.000 0.651 55 V HN 0.490 nan 8.190 nan 0.000 0.450 56 S N -1.050 114.625 115.700 -0.041 0.000 2.402 56 S HA -0.218 4.259 4.470 0.012 0.000 0.229 56 S C 1.913 176.499 174.600 -0.023 0.000 1.021 56 S CA 0.948 59.128 58.200 -0.034 0.000 0.974 56 S CB -0.348 62.848 63.200 -0.006 0.000 0.800 56 S HN 0.546 nan 8.310 nan 0.000 0.484 57 Q N 1.280 121.073 119.800 -0.013 0.000 2.079 57 Q HA -0.038 4.309 4.340 0.012 0.000 0.200 57 Q C 2.440 178.429 176.000 -0.018 0.000 0.974 57 Q CA 1.476 57.277 55.803 -0.004 0.000 0.840 57 Q CB -0.475 28.267 28.738 0.006 0.000 0.898 57 Q HN 0.752 nan 8.270 nan 0.000 0.430 58 Q N 0.044 119.817 119.800 -0.046 0.000 2.084 58 Q HA -0.081 4.267 4.340 0.012 0.000 0.202 58 Q C 2.305 178.246 176.000 -0.098 0.000 0.978 58 Q CA 0.876 56.639 55.803 -0.067 0.000 0.844 58 Q CB -0.047 28.638 28.738 -0.088 0.000 0.898 58 Q HN 0.332 nan 8.270 nan 0.000 0.426 59 L N 0.097 121.215 121.223 -0.174 0.000 2.056 59 L HA -0.185 4.163 4.340 0.012 0.000 0.207 59 L C 2.485 179.392 176.870 0.062 0.000 1.078 59 L CA 1.181 55.853 54.840 -0.280 0.000 0.749 59 L CB -0.359 41.436 42.059 -0.441 0.000 0.901 59 L HN 0.181 nan 8.230 nan 0.000 0.433 60 R N -0.349 120.188 120.500 0.061 0.000 2.096 60 R HA -0.213 4.134 4.340 0.012 0.000 0.235 60 R C 2.272 178.639 176.300 0.111 0.000 1.127 60 R CA 1.426 57.594 56.100 0.114 0.000 0.968 60 R CB -0.311 30.035 30.300 0.076 0.000 0.861 60 R HN 0.423 nan 8.270 nan 0.000 0.440 61 Q N 1.017 120.855 119.800 0.064 0.000 2.084 61 Q HA -0.132 4.216 4.340 0.012 0.000 0.202 61 Q C 2.085 178.141 176.000 0.094 0.000 0.978 61 Q CA 1.269 57.103 55.803 0.053 0.000 0.844 61 Q CB 0.007 28.756 28.738 0.018 0.000 0.898 61 Q HN 0.336 nan 8.270 nan 0.000 0.426 62 L N 0.312 121.608 121.223 0.121 0.000 2.083 62 L HA -0.189 4.158 4.340 0.012 0.000 0.209 62 L C 2.434 179.458 176.870 0.258 0.000 1.083 62 L CA 0.455 55.409 54.840 0.191 0.000 0.752 62 L CB -0.432 41.759 42.059 0.220 0.000 0.899 62 L HN 0.345 nan 8.230 nan 0.000 0.433 63 L N 0.212 121.618 121.223 0.305 0.000 2.056 63 L HA -0.040 4.307 4.340 0.012 0.000 0.207 63 L C 2.353 179.343 176.870 0.201 0.000 1.078 63 L CA 2.108 57.085 54.840 0.229 0.000 0.749 63 L CB -1.187 41.017 42.059 0.242 0.000 0.901 63 L HN 0.113 nan 8.230 nan 0.000 0.433 64 G N -0.971 107.955 108.800 0.210 0.000 2.440 64 G HA2 -0.291 3.676 3.960 0.012 0.000 0.218 64 G HA3 -0.291 3.676 3.960 0.012 0.000 0.218 64 G C 1.263 176.303 174.900 0.233 0.000 1.154 64 G CA 0.892 46.147 45.100 0.258 0.000 0.767 64 G HN 0.438 nan 8.290 nan 0.000 0.552 65 D N 0.448 120.940 120.400 0.154 0.000 2.123 65 D HA -0.102 4.545 4.640 0.012 0.000 0.196 65 D C 2.686 179.069 176.300 0.138 0.000 0.992 65 D CA 1.020 55.096 54.000 0.127 0.000 0.833 65 D CB -0.272 40.590 40.800 0.102 0.000 0.954 65 D HN 0.438 nan 8.370 nan 0.000 0.455 66 Q N -0.169 119.715 119.800 0.140 0.000 2.079 66 Q HA -0.014 4.333 4.340 0.012 0.000 0.200 66 Q C 2.528 178.592 176.000 0.106 0.000 0.974 66 Q CA 0.550 56.419 55.803 0.110 0.000 0.840 66 Q CB -0.019 28.776 28.738 0.094 0.000 0.898 66 Q HN 0.304 nan 8.270 nan 0.000 0.430 67 L N -0.074 121.231 121.223 0.137 0.000 2.046 67 L HA -0.186 4.161 4.340 0.012 0.000 0.208 67 L C 2.360 179.322 176.870 0.152 0.000 1.077 67 L CA 0.744 55.648 54.840 0.106 0.000 0.747 67 L CB -0.510 41.593 42.059 0.074 0.000 0.896 67 L HN 0.099 nan 8.230 nan 0.000 0.432 68 V N 0.385 120.464 119.914 0.275 0.000 2.282 68 V HA -0.337 3.790 4.120 0.012 0.000 0.249 68 V C 2.326 178.510 176.094 0.151 0.000 1.057 68 V CA 2.095 64.552 62.300 0.261 0.000 1.032 68 V CB -0.374 31.576 31.823 0.213 0.000 0.645 68 V HN 0.322 nan 8.190 nan 0.000 0.447 69 I N -0.631 120.008 120.570 0.115 0.000 2.179 69 I HA -0.259 3.918 4.170 0.012 0.000 0.242 69 I C 2.226 178.382 176.117 0.066 0.000 1.088 69 I CA 1.647 62.995 61.300 0.081 0.000 1.357 69 I CB -0.310 37.731 38.000 0.068 0.000 1.051 69 I HN 0.242 nan 8.210 nan 0.000 0.409 70 L N -0.001 121.258 121.223 0.059 0.000 2.362 70 L HA -0.131 4.216 4.340 0.012 0.000 0.219 70 L C 2.120 179.010 176.870 0.034 0.000 1.134 70 L CA 0.788 55.649 54.840 0.035 0.000 0.807 70 L CB -0.236 41.834 42.059 0.018 0.000 0.927 70 L HN 0.285 nan 8.230 nan 0.000 0.447 71 L N -1.024 120.236 121.223 0.062 0.000 2.558 71 L HA 0.049 4.396 4.340 0.012 0.000 0.225 71 L C 1.198 178.124 176.870 0.092 0.000 1.128 71 L CA -0.016 54.873 54.840 0.082 0.000 0.868 71 L CB -0.161 41.998 42.059 0.165 0.000 1.006 71 L HN 0.150 nan 8.230 nan 0.000 0.454 72 R N 0.262 120.808 120.500 0.077 0.000 2.707 72 R HA -0.019 4.328 4.340 0.012 0.000 0.270 72 R C 1.283 177.610 176.300 0.046 0.000 1.083 72 R CA -0.115 56.026 56.100 0.068 0.000 1.182 72 R CB 0.620 30.956 30.300 0.059 0.000 1.084 72 R HN 0.048 nan 8.270 nan 0.000 0.528 73 E N 0.464 120.689 120.200 0.042 0.000 2.077 73 E HA -0.117 4.240 4.350 0.012 0.000 0.193 73 E C -0.359 176.254 176.600 0.022 0.000 0.989 73 E CA 1.114 57.531 56.400 0.028 0.000 0.800 73 E CB 0.322 30.038 29.700 0.027 0.000 0.746 73 E HN 0.458 nan 8.360 nan 0.000 0.452 74 T N 3.188 117.757 114.554 0.024 0.000 3.150 74 T HA 0.324 4.681 4.350 0.012 0.000 0.383 74 T C -2.582 172.132 174.700 0.023 0.000 1.313 74 T CA -1.267 60.844 62.100 0.020 0.000 1.235 74 T CB 1.487 70.365 68.868 0.017 0.000 1.088 74 T HN 0.047 nan 8.240 nan 0.000 0.556 75 P HA 0.116 nan 4.420 nan 0.000 0.265 75 P C -0.286 177.028 177.300 0.024 0.000 1.193 75 P CA -0.244 62.872 63.100 0.027 0.000 0.765 75 P CB 0.447 32.161 31.700 0.023 0.000 0.823 76 D N 2.353 122.770 120.400 0.028 0.000 2.393 76 D HA 0.136 4.783 4.640 0.012 0.000 0.232 76 D C 1.551 177.865 176.300 0.025 0.000 1.192 76 D CA -0.077 53.938 54.000 0.025 0.000 0.882 76 D CB 0.245 41.061 40.800 0.027 0.000 1.038 76 D HN 0.405 nan 8.370 nan 0.000 0.499 77 G N 3.214 112.026 108.800 0.020 0.000 2.450 77 G HA2 -0.291 3.676 3.960 0.012 0.000 0.220 77 G HA3 -0.291 3.676 3.960 0.012 0.000 0.220 77 G C 1.161 176.074 174.900 0.022 0.000 1.130 77 G CA 0.339 45.450 45.100 0.018 0.000 0.760 77 G HN 0.491 nan 8.290 nan 0.000 0.557 78 Q N 0.445 120.258 119.800 0.022 0.000 2.083 78 Q HA 0.041 4.388 4.340 0.012 0.000 0.198 78 Q C 2.898 178.916 176.000 0.030 0.000 0.969 78 Q CA 1.402 57.219 55.803 0.024 0.000 0.838 78 Q CB -0.403 28.347 28.738 0.020 0.000 0.900 78 Q HN 0.392 nan 8.270 nan 0.000 0.436 79 A N 0.866 123.705 122.820 0.032 0.000 1.902 79 A HA -0.178 4.149 4.320 0.012 0.000 0.217 79 A C 2.083 179.695 177.584 0.047 0.000 1.181 79 A CA 1.374 53.434 52.037 0.038 0.000 0.623 79 A CB -0.716 18.307 19.000 0.038 0.000 0.818 79 A HN 0.401 nan 8.150 nan 0.000 0.443 80 L N 0.183 121.433 121.223 0.045 0.000 2.046 80 L HA -0.158 4.189 4.340 0.012 0.000 0.208 80 L C 2.290 179.194 176.870 0.057 0.000 1.077 80 L CA 2.728 57.598 54.840 0.051 0.000 0.747 80 L CB -0.682 41.401 42.059 0.039 0.000 0.896 80 L HN 0.622 nan 8.230 nan 0.000 0.432 81 E N -0.641 119.587 120.200 0.046 0.000 2.085 81 E HA -0.265 4.093 4.350 0.012 0.000 0.194 81 E C 2.296 178.934 176.600 0.064 0.000 0.994 81 E CA 1.322 57.752 56.400 0.050 0.000 0.801 81 E CB -0.095 29.627 29.700 0.037 0.000 0.743 81 E HN 0.490 nan 8.360 nan 0.000 0.453 82 R N 0.062 120.596 120.500 0.057 0.000 2.096 82 R HA -0.099 4.248 4.340 0.012 0.000 0.235 82 R C 2.699 179.045 176.300 0.077 0.000 1.127 82 R CA 1.327 57.463 56.100 0.058 0.000 0.968 82 R CB -0.468 29.859 30.300 0.046 0.000 0.861 82 R HN 0.111 nan 8.270 nan 0.000 0.440 83 S N 0.737 116.488 115.700 0.086 0.000 2.383 83 S HA -0.160 4.318 4.470 0.012 0.000 0.227 83 S C 1.899 176.595 174.600 0.159 0.000 1.026 83 S CA 1.146 59.413 58.200 0.112 0.000 0.981 83 S CB 0.073 63.337 63.200 0.108 0.000 0.818 83 S HN 0.310 nan 8.310 nan 0.000 0.472 84 Q N 0.556 120.452 119.800 0.160 0.000 2.084 84 Q HA -0.068 4.280 4.340 0.012 0.000 0.202 84 Q C 1.986 178.126 176.000 0.233 0.000 0.978 84 Q CA 1.517 57.462 55.803 0.236 0.000 0.844 84 Q CB -0.198 28.650 28.738 0.183 0.000 0.898 84 Q HN 0.500 nan 8.270 nan 0.000 0.426 85 N N 0.754 119.545 118.700 0.152 0.000 2.120 85 N HA -0.140 4.607 4.740 0.012 0.000 0.188 85 N C 1.184 176.758 175.510 0.105 0.000 1.024 85 N CA 1.235 54.357 53.050 0.120 0.000 0.852 85 N CB -0.249 38.286 38.487 0.081 0.000 1.003 85 N HN 0.222 nan 8.380 nan 0.000 0.424 86 D N 0.106 120.566 120.400 0.099 0.000 2.117 86 D HA -0.106 4.541 4.640 0.012 0.000 0.198 86 D C 1.747 178.077 176.300 0.050 0.000 0.982 86 D CA 0.452 54.490 54.000 0.063 0.000 0.828 86 D CB -0.460 40.375 40.800 0.057 0.000 0.967 86 D HN 0.206 nan 8.370 nan 0.000 0.464 87 F N 1.832 121.740 119.950 -0.069 0.000 2.095 87 F HA -0.179 4.355 4.527 0.012 0.000 0.298 87 F C 2.376 178.036 175.800 -0.232 0.000 1.104 87 F CA 1.462 59.343 58.000 -0.198 0.000 1.232 87 F CB 0.145 38.936 39.000 -0.349 0.000 0.987 87 F HN -0.181 nan 8.300 nan 0.000 0.475 88 R N 0.017 120.610 120.500 0.155 0.000 2.081 88 R HA -0.123 4.225 4.340 0.012 0.000 0.235 88 R C 2.321 178.630 176.300 0.016 0.000 1.131 88 R CA 1.475 57.647 56.100 0.119 0.000 0.960 88 R CB -0.434 29.985 30.300 0.198 0.000 0.856 88 R HN 0.333 nan 8.270 nan 0.000 0.436 89 R N 0.359 120.862 120.500 0.005 0.000 2.073 89 R HA -0.081 4.266 4.340 0.012 0.000 0.234 89 R C 2.355 178.614 176.300 -0.068 0.000 1.134 89 R CA 1.428 57.517 56.100 -0.018 0.000 0.952 89 R CB -0.629 29.668 30.300 -0.006 0.000 0.850 89 R HN 0.087 nan 8.270 nan 0.000 0.433 90 V N 1.865 121.702 119.914 -0.127 0.000 2.343 90 V HA -0.229 3.898 4.120 0.012 0.000 0.247 90 V C 2.342 178.312 176.094 -0.206 0.000 1.051 90 V CA 1.574 63.767 62.300 -0.177 0.000 1.036 90 V CB -0.538 31.134 31.823 -0.252 0.000 0.654 90 V HN 0.220 nan 8.190 nan 0.000 0.451 91 L N 0.088 121.146 121.223 -0.274 0.000 2.027 91 L HA -0.100 4.247 4.340 0.012 0.000 0.206 91 L C 2.451 179.264 176.870 -0.095 0.000 1.074 91 L CA 1.950 56.654 54.840 -0.226 0.000 0.745 91 L CB -0.747 41.182 42.059 -0.217 0.000 0.898 91 L HN 0.222 nan 8.230 nan 0.000 0.433 92 E N -0.364 119.803 120.200 -0.055 0.000 2.106 92 E HA -0.269 4.088 4.350 0.012 0.000 0.192 92 E C 2.125 178.708 176.600 -0.029 0.000 0.984 92 E CA 1.307 57.696 56.400 -0.020 0.000 0.806 92 E CB -0.247 29.455 29.700 0.005 0.000 0.750 92 E HN 0.704 nan 8.360 nan 0.000 0.458 93 Q N 0.086 119.861 119.800 -0.042 0.000 2.124 93 Q HA -0.101 4.246 4.340 0.012 0.000 0.202 93 Q C 2.076 178.050 176.000 -0.043 0.000 0.977 93 Q CA 1.652 57.432 55.803 -0.039 0.000 0.850 93 Q CB -0.283 28.430 28.738 -0.041 0.000 0.901 93 Q HN 0.291 nan 8.270 nan 0.000 0.429 94 G N 0.394 109.158 108.800 -0.060 0.000 2.418 94 G HA2 -0.245 3.722 3.960 0.012 0.000 0.217 94 G HA3 -0.245 3.722 3.960 0.012 0.000 0.217 94 G C 1.341 176.217 174.900 -0.041 0.000 1.158 94 G CA 0.537 45.604 45.100 -0.056 0.000 0.771 94 G HN 0.275 nan 8.290 nan 0.000 0.545 95 R N 0.394 120.874 120.500 -0.034 0.000 2.120 95 R HA 0.042 4.390 4.340 0.012 0.000 0.234 95 R C 2.809 179.097 176.300 -0.021 0.000 1.123 95 R CA 1.063 57.151 56.100 -0.020 0.000 0.975 95 R CB -0.204 30.093 30.300 -0.006 0.000 0.866 95 R HN 0.375 nan 8.270 nan 0.000 0.446 96 A N 0.692 123.498 122.820 -0.023 0.000 2.030 96 A HA -0.002 4.325 4.320 0.012 0.000 0.215 96 A C 1.256 178.821 177.584 -0.032 0.000 1.164 96 A CA 0.773 52.797 52.037 -0.023 0.000 0.697 96 A CB 0.175 19.164 19.000 -0.018 0.000 0.827 96 A HN 0.176 nan 8.150 nan 0.000 0.457 97 N N -0.644 118.033 118.700 -0.038 0.000 2.184 97 N HA 0.077 4.824 4.740 0.012 0.000 0.206 97 N C -0.573 174.896 175.510 -0.068 0.000 1.151 97 N CA 0.260 53.282 53.050 -0.046 0.000 0.878 97 N CB 0.530 38.997 38.487 -0.034 0.000 1.014 97 N HN 0.137 nan 8.380 nan 0.000 0.512 98 T N 0.857 115.372 114.554 -0.065 0.000 2.723 98 T HA 0.178 4.535 4.350 0.012 0.000 0.297 98 T C 1.706 176.335 174.700 -0.119 0.000 0.925 98 T CA -0.208 61.846 62.100 -0.077 0.000 1.030 98 T CB 1.597 70.440 68.868 -0.042 0.000 0.905 98 T HN -0.212 nan 8.240 nan 0.000 0.502 99 V N 2.195 121.974 119.914 -0.225 0.000 2.323 99 V HA -0.061 4.066 4.120 0.012 0.000 0.244 99 V C 1.502 177.486 176.094 -0.184 0.000 1.041 99 V CA 1.127 63.245 62.300 -0.303 0.000 1.025 99 V CB -0.252 31.129 31.823 -0.736 0.000 0.656 99 V HN 0.858 nan 8.190 nan 0.000 0.451 100 D N 0.789 121.108 120.400 -0.136 0.000 2.450 100 D HA -0.038 4.609 4.640 0.012 0.000 0.247 100 D C 1.424 177.720 176.300 -0.008 0.000 1.162 100 D CA 0.708 54.692 54.000 -0.026 0.000 0.879 100 D CB 1.490 42.333 40.800 0.070 0.000 1.163 100 D HN 0.384 nan 8.370 nan 0.000 0.472 101 S N 3.594 119.295 115.700 0.001 0.000 2.368 101 S HA -0.187 4.290 4.470 0.012 0.000 0.225 101 S C 2.012 176.619 174.600 0.012 0.000 1.030 101 S CA 0.911 59.112 58.200 0.001 0.000 0.999 101 S CB -0.212 62.990 63.200 0.003 0.000 0.844 101 S HN 0.563 nan 8.310 nan 0.000 0.459 102 A N 1.969 124.804 122.820 0.024 0.000 1.898 102 A HA -0.043 4.284 4.320 0.012 0.000 0.216 102 A C 2.153 179.751 177.584 0.023 0.000 1.181 102 A CA 1.385 53.436 52.037 0.023 0.000 0.620 102 A CB -0.654 18.361 19.000 0.024 0.000 0.819 102 A HN 0.658 nan 8.150 nan 0.000 0.442 103 E N -0.732 119.489 120.200 0.033 0.000 2.106 103 E HA -0.230 4.127 4.350 0.012 0.000 0.192 103 E C 2.211 178.819 176.600 0.014 0.000 0.984 103 E CA 1.212 57.630 56.400 0.030 0.000 0.806 103 E CB -0.150 29.583 29.700 0.054 0.000 0.750 103 E HN 0.793 nan 8.360 nan 0.000 0.458 104 Q N 0.511 120.314 119.800 0.005 0.000 2.079 104 Q HA -0.154 4.193 4.340 0.012 0.000 0.200 104 Q C 2.153 178.156 176.000 0.005 0.000 0.974 104 Q CA 1.299 57.100 55.803 -0.004 0.000 0.840 104 Q CB -0.081 28.648 28.738 -0.014 0.000 0.898 104 Q HN 0.253 nan 8.270 nan 0.000 0.430 105 A N 0.774 123.600 122.820 0.009 0.000 1.902 105 A HA -0.137 4.191 4.320 0.012 0.000 0.217 105 A C 2.288 179.884 177.584 0.019 0.000 1.181 105 A CA 1.657 53.702 52.037 0.013 0.000 0.623 105 A CB -1.015 17.992 19.000 0.013 0.000 0.818 105 A HN 0.545 nan 8.150 nan 0.000 0.443 106 A N -0.366 122.465 122.820 0.019 0.000 1.940 106 A HA -0.093 4.235 4.320 0.012 0.000 0.219 106 A C 2.139 179.740 177.584 0.029 0.000 1.176 106 A CA 1.594 53.645 52.037 0.023 0.000 0.631 106 A CB -0.604 18.408 19.000 0.020 0.000 0.814 106 A HN 0.484 nan 8.150 nan 0.000 0.446 107 L N -0.550 120.686 121.223 0.022 0.000 2.201 107 L HA -0.159 4.188 4.340 0.012 0.000 0.212 107 L C 1.816 178.710 176.870 0.039 0.000 1.105 107 L CA 1.067 55.920 54.840 0.022 0.000 0.775 107 L CB -0.469 41.591 42.059 0.001 0.000 0.913 107 L HN 0.306 nan 8.230 nan 0.000 0.440 108 D N -0.060 120.361 120.400 0.036 0.000 2.144 108 D HA -0.130 4.517 4.640 0.012 0.000 0.200 108 D C 2.141 178.476 176.300 0.058 0.000 0.978 108 D CA 1.431 55.458 54.000 0.044 0.000 0.833 108 D CB -0.317 40.503 40.800 0.033 0.000 0.961 108 D HN 0.329 nan 8.370 nan 0.000 0.470 109 G N 0.748 109.579 108.800 0.052 0.000 2.418 109 G HA2 -0.197 3.770 3.960 0.012 0.000 0.217 109 G HA3 -0.197 3.770 3.960 0.012 0.000 0.217 109 G C 1.864 176.814 174.900 0.083 0.000 1.158 109 G CA 0.657 45.792 45.100 0.058 0.000 0.771 109 G HN 0.228 nan 8.290 nan 0.000 0.545 110 V N 0.972 120.942 119.914 0.094 0.000 2.343 110 V HA -0.158 3.970 4.120 0.012 0.000 0.247 110 V C 2.881 179.096 176.094 0.203 0.000 1.051 110 V CA 1.929 64.316 62.300 0.144 0.000 1.036 110 V CB -0.456 31.444 31.823 0.129 0.000 0.654 110 V HN 0.322 nan 8.190 nan 0.000 0.451 111 R N 0.455 121.057 120.500 0.170 0.000 2.094 111 R HA -0.213 4.134 4.340 0.012 0.000 0.239 111 R C 2.003 178.416 176.300 0.188 0.000 1.137 111 R CA 2.434 58.656 56.100 0.203 0.000 0.943 111 R CB -0.902 29.479 30.300 0.134 0.000 0.850 111 R HN 0.521 nan 8.270 nan 0.000 0.433 112 D N 0.263 120.737 120.400 0.123 0.000 2.104 112 D HA -0.152 4.495 4.640 0.012 0.000 0.194 112 D C 1.760 178.113 176.300 0.088 0.000 0.994 112 D CA 1.810 55.864 54.000 0.089 0.000 0.830 112 D CB -0.394 40.444 40.800 0.063 0.000 0.959 112 D HN 0.389 nan 8.370 nan 0.000 0.452 113 A N -0.078 122.805 122.820 0.105 0.000 1.930 113 A HA -0.206 4.122 4.320 0.012 0.000 0.217 113 A C 2.167 179.808 177.584 0.095 0.000 1.175 113 A CA 1.128 53.218 52.037 0.088 0.000 0.627 113 A CB -0.906 18.150 19.000 0.094 0.000 0.815 113 A HN 0.316 nan 8.150 nan 0.000 0.443 114 Y N 0.649 120.961 120.300 0.019 0.000 2.200 114 Y HA -0.108 4.449 4.550 0.013 0.000 0.290 114 Y C 1.901 177.772 175.900 -0.048 0.000 1.137 114 Y CA 1.569 59.633 58.100 -0.060 0.000 1.163 114 Y CB -0.297 38.147 38.460 -0.026 0.000 0.988 114 Y HN 0.219 nan 8.280 nan 0.000 0.518 115 L N -0.233 120.949 121.223 -0.069 0.000 2.131 115 L HA -0.249 4.099 4.340 0.012 0.000 0.210 115 L C 2.499 179.287 176.870 -0.137 0.000 1.092 115 L CA 1.164 55.921 54.840 -0.139 0.000 0.759 115 L CB -0.638 41.415 42.059 -0.011 0.000 0.903 115 L HN 0.242 nan 8.230 nan 0.000 0.435 116 Q N -0.188 119.577 119.800 -0.059 0.000 2.079 116 Q HA -0.189 4.159 4.340 0.012 0.000 0.200 116 Q C 2.302 178.313 176.000 0.017 0.000 0.974 116 Q CA 1.391 57.201 55.803 0.012 0.000 0.840 116 Q CB -0.430 28.334 28.738 0.042 0.000 0.898 116 Q HN 0.388 nan 8.270 nan 0.000 0.430 117 L N 1.248 122.406 121.223 -0.107 0.000 2.042 117 L HA -0.215 4.133 4.340 0.012 0.000 0.210 117 L C 2.267 179.017 176.870 -0.201 0.000 1.076 117 L CA 1.750 56.505 54.840 -0.141 0.000 0.749 117 L CB -0.353 41.584 42.059 -0.203 0.000 0.893 117 L HN 0.202 nan 8.230 nan 0.000 0.432 118 Q N -0.901 118.668 119.800 -0.386 0.000 2.124 118 Q HA -0.172 4.175 4.340 0.012 0.000 0.202 118 Q C 2.202 178.093 176.000 -0.183 0.000 0.977 118 Q CA 1.439 57.042 55.803 -0.333 0.000 0.850 118 Q CB -0.330 28.152 28.738 -0.426 0.000 0.901 118 Q HN 0.702 nan 8.270 nan 0.000 0.429 119 A N 0.104 122.831 122.820 -0.156 0.000 2.067 119 A HA -0.166 4.161 4.320 0.012 0.000 0.219 119 A C 1.045 178.462 177.584 -0.279 0.000 1.158 119 A CA 1.344 53.266 52.037 -0.192 0.000 0.661 119 A CB -0.349 18.535 19.000 -0.194 0.000 0.801 119 A HN 0.360 nan 8.150 nan 0.000 0.452 120 H N -2.220 116.790 119.070 -0.099 0.000 2.586 120 H HA 0.151 4.714 4.556 0.012 0.000 0.273 120 H C 1.782 177.065 175.328 -0.074 0.000 0.997 120 H CA 0.861 56.863 56.048 -0.077 0.000 1.177 120 H CB 0.467 30.187 29.762 -0.071 0.000 1.471 120 H HN 0.367 nan 8.280 nan 0.000 0.538 121 T N 0.941 115.488 114.554 -0.012 0.000 2.857 121 T HA -0.056 4.302 4.350 0.012 0.000 0.266 121 T C -0.662 174.023 174.700 -0.026 0.000 1.048 121 T CA 0.693 62.777 62.100 -0.027 0.000 1.139 121 T CB -0.649 68.183 68.868 -0.060 0.000 0.874 121 T HN 0.284 nan 8.240 nan 0.000 0.455 122 P HA -0.012 nan 4.420 nan 0.000 0.218 122 P C 1.448 178.734 177.300 -0.023 0.000 1.148 122 P CA 1.032 64.112 63.100 -0.034 0.000 0.822 122 P CB -0.171 31.502 31.700 -0.046 0.000 0.784 123 A N -0.696 122.112 122.820 -0.020 0.000 1.883 123 A HA -0.202 4.125 4.320 0.012 0.000 0.217 123 A C 2.047 179.626 177.584 -0.008 0.000 1.186 123 A CA 1.731 53.762 52.037 -0.011 0.000 0.624 123 A CB -1.617 17.386 19.000 0.004 0.000 0.822 123 A HN 0.100 nan 8.150 nan 0.000 0.444 124 L N -1.201 120.018 121.223 -0.006 0.000 2.109 124 L HA -0.067 4.280 4.340 0.012 0.000 0.207 124 L C 2.338 179.204 176.870 -0.007 0.000 1.086 124 L CA 1.248 56.082 54.840 -0.010 0.000 0.760 124 L CB -0.711 41.342 42.059 -0.011 0.000 0.910 124 L HN 0.454 nan 8.230 nan 0.000 0.437 125 L N -0.535 120.685 121.223 -0.006 0.000 2.056 125 L HA -0.169 4.179 4.340 0.012 0.000 0.207 125 L C 2.184 179.052 176.870 -0.003 0.000 1.078 125 L CA 1.829 56.668 54.840 -0.003 0.000 0.749 125 L CB -0.427 41.630 42.059 -0.004 0.000 0.901 125 L HN 0.337 nan 8.230 nan 0.000 0.433 126 E N -1.078 119.117 120.200 -0.008 0.000 2.400 126 E HA 0.250 4.607 4.350 0.012 0.000 0.195 126 E C 0.648 177.243 176.600 -0.007 0.000 1.012 126 E CA 0.506 56.901 56.400 -0.008 0.000 0.875 126 E CB 0.190 29.883 29.700 -0.011 0.000 0.859 126 E HN 0.455 nan 8.360 nan 0.000 0.498 127 A N 2.640 125.455 122.820 -0.008 0.000 3.248 127 A HA 0.281 4.608 4.320 0.012 0.000 0.315 127 A C -2.266 175.312 177.584 -0.010 0.000 0.974 127 A CA -1.132 50.900 52.037 -0.009 0.000 0.939 127 A CB -0.160 18.833 19.000 -0.011 0.000 1.061 127 A HN -0.010 nan 8.150 nan 0.000 0.481 131 D N 0.444 120.846 120.400 0.004 0.000 2.305 131 D HA 0.105 4.753 4.640 0.012 0.000 0.206 131 D C 0.461 176.773 176.300 0.020 0.000 0.974 131 D CA 1.881 55.886 54.000 0.009 0.000 0.871 131 D CB 0.150 40.954 40.800 0.006 0.000 0.947 131 D HN 0.787 nan 8.370 nan 0.000 0.516 132 N N -1.893 116.827 118.700 0.033 0.000 3.277 132 N HA 0.177 4.924 4.740 0.012 0.000 0.278 132 N C -0.832 174.715 175.510 0.062 0.000 1.544 132 N CA -0.633 52.442 53.050 0.042 0.000 0.869 132 N CB 0.307 38.819 38.487 0.041 0.000 1.584 132 N HN -0.393 nan 8.380 nan 0.000 0.564 133 D N -1.256 119.182 120.400 0.063 0.000 2.339 133 D HA 0.198 4.845 4.640 0.012 0.000 0.217 133 D C 1.652 178.007 176.300 0.092 0.000 1.050 133 D CA 0.479 54.525 54.000 0.077 0.000 0.856 133 D CB -0.388 40.446 40.800 0.057 0.000 0.922 133 D HN 0.706 nan 8.370 nan 0.000 0.518 134 G N 0.573 109.430 108.800 0.095 0.000 2.491 134 G HA2 -0.324 3.644 3.960 0.012 0.000 0.218 134 G HA3 -0.324 3.644 3.960 0.012 0.000 0.218 134 G C 1.439 176.411 174.900 0.121 0.000 1.180 134 G CA 0.341 45.497 45.100 0.094 0.000 0.774 134 G HN 0.312 nan 8.290 nan 0.000 0.562 135 F N 1.517 121.492 119.950 0.043 0.000 2.146 135 F HA -0.044 4.491 4.527 0.013 0.000 0.298 135 F C 2.981 178.842 175.800 0.102 0.000 1.096 135 F CA 1.718 59.752 58.000 0.057 0.000 1.275 135 F CB -0.327 38.688 39.000 0.027 0.000 1.008 135 F HN 0.209 nan 8.300 nan 0.000 0.480 136 S N 0.033 115.869 115.700 0.227 0.000 2.353 136 S HA -0.263 4.214 4.470 0.012 0.000 0.222 136 S C 1.975 176.635 174.600 0.100 0.000 1.035 136 S CA 1.974 60.285 58.200 0.185 0.000 1.025 136 S CB -0.527 62.774 63.200 0.168 0.000 0.902 136 S HN 0.614 nan 8.310 nan 0.000 0.440 137 E N 0.650 120.881 120.200 0.052 0.000 2.110 137 E HA -0.056 4.301 4.350 0.012 0.000 0.193 137 E C 2.408 178.984 176.600 -0.040 0.000 0.988 137 E CA 1.032 57.438 56.400 0.011 0.000 0.804 137 E CB -0.321 29.387 29.700 0.014 0.000 0.745 137 E HN 0.649 nan 8.360 nan 0.000 0.458 138 A N 0.983 123.760 122.820 -0.073 0.000 1.898 138 A HA -0.162 4.165 4.320 0.012 0.000 0.216 138 A C 1.966 179.451 177.584 -0.165 0.000 1.181 138 A CA 0.913 52.877 52.037 -0.121 0.000 0.620 138 A CB -0.650 18.267 19.000 -0.137 0.000 0.819 138 A HN 0.340 nan 8.150 nan 0.000 0.442 139 F N 1.730 121.444 119.950 -0.393 0.000 2.095 139 F HA -0.221 4.313 4.527 0.013 0.000 0.298 139 F C 1.911 177.618 175.800 -0.154 0.000 1.104 139 F CA 2.013 59.809 58.000 -0.340 0.000 1.232 139 F CB -0.567 38.200 39.000 -0.389 0.000 0.987 139 F HN 0.336 nan 8.300 nan 0.000 0.475 140 N N 0.380 118.913 118.700 -0.279 0.000 2.069 140 N HA -0.123 4.624 4.740 0.012 0.000 0.191 140 N C 2.187 177.531 175.510 -0.278 0.000 1.031 140 N CA 2.030 54.890 53.050 -0.316 0.000 0.852 140 N CB -1.075 37.349 38.487 -0.105 0.000 1.018 140 N HN 0.389 nan 8.380 nan 0.000 0.423 141 G N 0.591 109.281 108.800 -0.183 0.000 2.476 141 G HA2 -0.250 3.718 3.960 0.012 0.000 0.218 141 G HA3 -0.250 3.718 3.960 0.012 0.000 0.218 141 G C 1.470 176.273 174.900 -0.163 0.000 1.164 141 G CA 1.115 46.132 45.100 -0.139 0.000 0.768 141 G HN 0.382 nan 8.290 nan 0.000 0.560 142 L N 1.592 122.698 121.223 -0.196 0.000 2.056 142 L HA -0.012 4.335 4.340 0.012 0.000 0.207 142 L C 2.908 179.656 176.870 -0.204 0.000 1.078 142 L CA 2.426 57.167 54.840 -0.165 0.000 0.749 142 L CB -0.579 41.404 42.059 -0.127 0.000 0.901 142 L HN 0.398 nan 8.230 nan 0.000 0.433 143 R N -0.486 119.790 120.500 -0.374 0.000 2.148 143 R HA -0.071 4.276 4.340 0.012 0.000 0.227 143 R C 1.954 178.130 176.300 -0.206 0.000 1.103 143 R CA 1.742 57.640 56.100 -0.337 0.000 0.983 143 R CB -1.397 28.543 30.300 -0.600 0.000 0.874 143 R HN 0.425 nan 8.270 nan 0.000 0.451 144 L N 0.031 121.137 121.223 -0.196 0.000 2.056 144 L HA -0.006 4.342 4.340 0.012 0.000 0.207 144 L C 2.391 179.210 176.870 -0.085 0.000 1.078 144 L CA 1.052 55.820 54.840 -0.119 0.000 0.749 144 L CB -0.430 41.565 42.059 -0.106 0.000 0.901 144 L HN 0.141 nan 8.230 nan 0.000 0.433 145 R N 0.416 120.865 120.500 -0.086 0.000 2.096 145 R HA -0.083 4.265 4.340 0.012 0.000 0.235 145 R C 2.205 178.477 176.300 -0.048 0.000 1.127 145 R CA 1.212 57.277 56.100 -0.059 0.000 0.968 145 R CB -0.958 29.310 30.300 -0.055 0.000 0.861 145 R HN 0.378 nan 8.270 nan 0.000 0.440 146 L N 0.764 121.953 121.223 -0.056 0.000 2.056 146 L HA -0.173 4.174 4.340 0.012 0.000 0.207 146 L C 2.556 179.408 176.870 -0.028 0.000 1.078 146 L CA 1.304 56.123 54.840 -0.036 0.000 0.749 146 L CB -0.408 41.631 42.059 -0.033 0.000 0.901 146 L HN 0.211 nan 8.230 nan 0.000 0.433 147 Q N -0.188 119.588 119.800 -0.040 0.000 2.084 147 Q HA -0.219 4.128 4.340 0.012 0.000 0.202 147 Q C 1.776 177.765 176.000 -0.019 0.000 0.978 147 Q CA 1.594 57.381 55.803 -0.026 0.000 0.844 147 Q CB -0.116 28.602 28.738 -0.034 0.000 0.898 147 Q HN 0.468 nan 8.270 nan 0.000 0.426 148 D N 0.679 121.063 120.400 -0.026 0.000 2.097 148 D HA -0.156 4.491 4.640 0.012 0.000 0.195 148 D C 1.793 178.086 176.300 -0.012 0.000 0.989 148 D CA 0.694 54.683 54.000 -0.019 0.000 0.827 148 D CB -0.266 40.519 40.800 -0.024 0.000 0.966 148 D HN 0.092 nan 8.370 nan 0.000 0.456 149 L N 0.807 122.022 121.223 -0.013 0.000 2.012 149 L HA -0.217 4.131 4.340 0.012 0.000 0.210 149 L C 2.190 179.060 176.870 -0.000 0.000 1.073 149 L CA 1.874 56.710 54.840 -0.007 0.000 0.748 149 L CB -0.682 41.373 42.059 -0.007 0.000 0.891 149 L HN 0.002 nan 8.230 nan 0.000 0.431 150 Q N -1.366 118.435 119.800 0.001 0.000 2.079 150 Q HA -0.269 4.079 4.340 0.012 0.000 0.200 150 Q C 2.346 178.355 176.000 0.015 0.000 0.974 150 Q CA 1.695 57.503 55.803 0.009 0.000 0.840 150 Q CB -0.104 28.640 28.738 0.009 0.000 0.898 150 Q HN 0.566 nan 8.270 nan 0.000 0.430 151 Q N 0.012 119.818 119.800 0.010 0.000 2.084 151 Q HA -0.161 4.186 4.340 0.012 0.000 0.202 151 Q C 1.837 177.844 176.000 0.013 0.000 0.978 151 Q CA 1.256 57.067 55.803 0.014 0.000 0.844 151 Q CB -0.303 28.437 28.738 0.004 0.000 0.898 151 Q HN 0.409 nan 8.270 nan 0.000 0.426 152 L N -0.184 121.043 121.223 0.006 0.000 2.046 152 L HA -0.061 4.286 4.340 0.012 0.000 0.208 152 L C 1.967 178.844 176.870 0.011 0.000 1.077 152 L CA 2.246 57.089 54.840 0.005 0.000 0.747 152 L CB -1.060 40.999 42.059 0.000 0.000 0.896 152 L HN 0.215 nan 8.230 nan 0.000 0.432 153 A N -0.882 121.946 122.820 0.014 0.000 1.898 153 A HA -0.176 4.151 4.320 0.012 0.000 0.216 153 A C 2.228 179.831 177.584 0.033 0.000 1.181 153 A CA 1.776 53.825 52.037 0.019 0.000 0.620 153 A CB -0.946 18.064 19.000 0.016 0.000 0.819 153 A HN 0.458 nan 8.150 nan 0.000 0.442 154 L N -0.158 121.091 121.223 0.043 0.000 2.046 154 L HA -0.058 4.290 4.340 0.012 0.000 0.208 154 L C 2.710 179.629 176.870 0.081 0.000 1.077 154 L CA 2.094 56.981 54.840 0.079 0.000 0.747 154 L CB -0.812 41.305 42.059 0.097 0.000 0.896 154 L HN 0.352 nan 8.230 nan 0.000 0.432 155 A N -0.566 122.278 122.820 0.041 0.000 1.917 155 A HA -0.158 4.169 4.320 0.012 0.000 0.219 155 A C 2.339 179.935 177.584 0.019 0.000 1.182 155 A CA 1.756 53.801 52.037 0.015 0.000 0.633 155 A CB -1.596 17.403 19.000 -0.001 0.000 0.819 155 A HN 0.538 nan 8.150 nan 0.000 0.448 156 G N -0.351 108.464 108.800 0.024 0.000 2.408 156 G HA2 -0.138 3.829 3.960 0.012 0.000 0.217 156 G HA3 -0.138 3.829 3.960 0.012 0.000 0.217 156 G C 1.526 176.446 174.900 0.033 0.000 1.150 156 G CA 1.043 46.156 45.100 0.021 0.000 0.776 156 G HN 0.487 nan 8.290 nan 0.000 0.542 157 I N 0.743 121.344 120.570 0.053 0.000 2.202 157 I HA -0.149 4.028 4.170 0.012 0.000 0.242 157 I C 3.035 179.214 176.117 0.104 0.000 1.091 157 I CA 0.947 62.290 61.300 0.072 0.000 1.368 157 I CB -0.243 37.806 38.000 0.083 0.000 1.058 157 I HN 0.096 nan 8.210 nan 0.000 0.410 158 S N 0.756 116.533 115.700 0.128 0.000 2.359 158 S HA -0.270 4.208 4.470 0.012 0.000 0.223 158 S C 1.856 176.477 174.600 0.034 0.000 1.039 158 S CA 2.133 60.392 58.200 0.098 0.000 1.042 158 S CB -0.503 62.664 63.200 -0.054 0.000 0.915 158 S HN 0.599 nan 8.310 nan 0.000 0.439 159 E N 1.616 121.823 120.200 0.012 0.000 2.072 159 E HA -0.054 4.304 4.350 0.012 0.000 0.191 159 E C 2.046 178.654 176.600 0.012 0.000 0.985 159 E CA 1.116 57.516 56.400 0.000 0.000 0.801 159 E CB -0.397 29.300 29.700 -0.005 0.000 0.750 159 E HN 0.474 nan 8.360 nan 0.000 0.452 160 A N 1.255 124.089 122.820 0.022 0.000 2.216 160 A HA -0.126 4.201 4.320 0.012 0.000 0.214 160 A C 1.547 179.147 177.584 0.028 0.000 1.160 160 A CA 0.850 52.900 52.037 0.021 0.000 0.725 160 A CB -0.345 18.667 19.000 0.021 0.000 0.784 160 A HN 0.295 nan 8.150 nan 0.000 0.472 161 E N -0.320 119.905 120.200 0.042 0.000 2.444 161 E HA 0.100 4.457 4.350 0.012 0.000 0.191 161 E C -0.330 176.292 176.600 0.038 0.000 1.041 161 E CA 0.036 56.467 56.400 0.051 0.000 0.883 161 E CB 0.303 30.060 29.700 0.095 0.000 1.024 161 E HN 0.477 nan 8.360 nan 0.000 0.470 162 T N 0.000 114.567 114.554 0.022 0.000 3.816 162 T HA 0.000 4.357 4.350 0.012 0.000 0.228 162 T CA 0.000 62.107 62.100 0.011 0.000 1.349 162 T CB 0.000 68.868 68.868 0.001 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658