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_C DATA FIRST_RESID 39 DATA SEQUENCE SNAQEQRXSH HYATIEVSQQ LRQLLGDQLV ILLRETPDGQ ALERSQNDFR DATA SEQUENCE RVLEQGRANT VDSAEQAALD GVRDAYLQLQ AHTPALLEAP XADNDGFSEA DATA SEQUENCE FNGLRLRLQD LQQLALAGIS EA 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 -0.009 0.000 1.055 39 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 39 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 40 N N 1.751 120.445 118.700 -0.011 0.000 2.166 40 N HA -0.111 4.627 4.740 -0.003 0.000 0.186 40 N C 1.746 177.240 175.510 -0.025 0.000 1.019 40 N CA 1.434 54.474 53.050 -0.017 0.000 0.856 40 N CB -0.267 38.213 38.487 -0.012 0.000 0.993 40 N HN 0.486 nan 8.380 nan 0.000 0.426 41 A N 1.066 123.876 122.820 -0.016 0.000 1.877 41 A HA -0.227 4.092 4.320 -0.003 0.000 0.216 41 A C 2.158 179.724 177.584 -0.030 0.000 1.186 41 A CA 1.564 53.591 52.037 -0.018 0.000 0.620 41 A CB -0.952 18.047 19.000 -0.001 0.000 0.822 41 A HN 0.571 nan 8.150 nan 0.000 0.443 42 Q N -0.356 119.435 119.800 -0.015 0.000 2.084 42 Q HA -0.236 4.103 4.340 -0.003 0.000 0.202 42 Q C 1.885 177.871 176.000 -0.024 0.000 0.978 42 Q CA 1.930 57.729 55.803 -0.007 0.000 0.844 42 Q CB -0.170 28.573 28.738 0.007 0.000 0.898 42 Q HN 0.786 nan 8.270 nan 0.000 0.426 43 E N -0.017 120.162 120.200 -0.035 0.000 2.110 43 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 43 E C 2.156 178.690 176.600 -0.111 0.000 0.988 43 E CA 1.270 57.643 56.400 -0.046 0.000 0.804 43 E CB 0.003 29.680 29.700 -0.038 0.000 0.745 43 E HN 0.467 nan 8.360 nan 0.000 0.458 44 Q N 0.542 120.245 119.800 -0.162 0.000 2.050 44 Q HA -0.081 4.257 4.340 -0.003 0.000 0.202 44 Q C 1.008 176.605 176.000 -0.672 0.000 0.980 44 Q CA 0.878 56.469 55.803 -0.354 0.000 0.840 44 Q CB -0.015 28.576 28.738 -0.245 0.000 0.898 44 Q HN 0.141 nan 8.270 nan 0.000 0.424 48 H N 1.574 120.619 119.070 -0.042 0.000 2.319 48 H HA -0.056 4.498 4.556 -0.003 0.000 0.299 48 H C 2.010 177.271 175.328 -0.113 0.000 1.092 48 H CA 1.840 57.812 56.048 -0.128 0.000 1.302 48 H CB -0.129 29.474 29.762 -0.267 0.000 1.373 48 H HN 0.368 nan 8.280 nan 0.000 0.497 49 H N -0.456 118.691 119.070 0.129 0.000 2.389 49 H HA -0.125 4.429 4.556 -0.003 0.000 0.299 49 H C 1.895 177.194 175.328 -0.049 0.000 1.081 49 H CA 1.178 57.227 56.048 0.002 0.000 1.345 49 H CB -0.406 29.307 29.762 -0.083 0.000 1.393 49 H HN 0.429 nan 8.280 nan 0.000 0.520 50 Y N 0.898 121.277 120.300 0.131 0.000 2.293 50 Y HA -0.100 4.449 4.550 -0.002 0.000 0.291 50 Y C 2.764 178.692 175.900 0.046 0.000 1.137 50 Y CA 0.913 59.054 58.100 0.070 0.000 1.202 50 Y CB -0.339 38.146 38.460 0.042 0.000 0.990 50 Y HN 0.183 nan 8.280 nan 0.000 0.537 51 A N -0.827 122.109 122.820 0.194 0.000 1.908 51 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 51 A C 2.289 179.912 177.584 0.066 0.000 1.181 51 A CA 2.337 54.440 52.037 0.109 0.000 0.627 51 A CB -1.145 17.907 19.000 0.088 0.000 0.818 51 A HN 0.395 nan 8.150 nan 0.000 0.445 52 T N 0.108 114.698 114.554 0.060 0.000 2.857 52 T HA -0.021 4.328 4.350 -0.003 0.000 0.266 52 T C 1.763 176.474 174.700 0.019 0.000 1.048 52 T CA 1.267 63.385 62.100 0.029 0.000 1.139 52 T CB -0.363 68.530 68.868 0.041 0.000 0.874 52 T HN 0.426 nan 8.240 nan 0.000 0.455 53 I N 1.020 121.605 120.570 0.025 0.000 2.208 53 I HA -0.195 3.974 4.170 -0.003 0.000 0.245 53 I C 2.587 178.723 176.117 0.032 0.000 1.097 53 I CA 1.447 62.755 61.300 0.014 0.000 1.363 53 I CB -0.346 37.654 38.000 -0.001 0.000 1.051 53 I HN 0.341 nan 8.210 nan 0.000 0.413 54 E N 0.220 120.453 120.200 0.055 0.000 2.051 54 E HA -0.187 4.162 4.350 -0.003 0.000 0.192 54 E C 2.315 178.909 176.600 -0.009 0.000 0.991 54 E CA 1.396 57.816 56.400 0.033 0.000 0.799 54 E CB -0.071 29.654 29.700 0.042 0.000 0.748 54 E HN 0.279 nan 8.360 nan 0.000 0.449 55 V N 1.508 121.409 119.914 -0.022 0.000 2.332 55 V HA -0.293 3.826 4.120 -0.003 0.000 0.248 55 V C 2.561 178.604 176.094 -0.085 0.000 1.055 55 V CA 2.072 64.332 62.300 -0.066 0.000 1.038 55 V CB -0.692 31.091 31.823 -0.068 0.000 0.651 55 V HN 0.385 nan 8.190 nan 0.000 0.450 56 S N -0.758 114.912 115.700 -0.049 0.000 2.383 56 S HA -0.239 4.229 4.470 -0.003 0.000 0.227 56 S C 1.921 176.501 174.600 -0.033 0.000 1.026 56 S CA 1.091 59.265 58.200 -0.042 0.000 0.981 56 S CB -0.401 62.790 63.200 -0.015 0.000 0.818 56 S HN 0.579 nan 8.310 nan 0.000 0.472 57 Q N 1.304 121.091 119.800 -0.020 0.000 2.084 57 Q HA -0.098 4.241 4.340 -0.003 0.000 0.202 57 Q C 2.490 178.474 176.000 -0.026 0.000 0.978 57 Q CA 1.660 57.457 55.803 -0.010 0.000 0.844 57 Q CB -0.493 28.247 28.738 0.003 0.000 0.898 57 Q HN 0.769 nan 8.270 nan 0.000 0.426 58 Q N 0.106 119.874 119.800 -0.053 0.000 2.079 58 Q HA -0.060 4.278 4.340 -0.003 0.000 0.200 58 Q C 2.329 178.260 176.000 -0.114 0.000 0.974 58 Q CA 0.815 56.574 55.803 -0.073 0.000 0.840 58 Q CB -0.062 28.621 28.738 -0.092 0.000 0.898 58 Q HN 0.327 nan 8.270 nan 0.000 0.430 59 L N 0.189 121.295 121.223 -0.195 0.000 2.093 59 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 59 L C 2.456 179.331 176.870 0.009 0.000 1.085 59 L CA 1.147 55.789 54.840 -0.330 0.000 0.755 59 L CB -0.322 41.426 42.059 -0.519 0.000 0.904 59 L HN 0.163 nan 8.230 nan 0.000 0.435 60 R N -0.382 120.139 120.500 0.034 0.000 2.115 60 R HA -0.146 4.193 4.340 -0.003 0.000 0.230 60 R C 2.296 178.657 176.300 0.102 0.000 1.111 60 R CA 1.073 57.233 56.100 0.101 0.000 0.976 60 R CB -0.222 30.118 30.300 0.067 0.000 0.870 60 R HN 0.498 nan 8.270 nan 0.000 0.445 61 Q N 0.464 120.298 119.800 0.057 0.000 2.079 61 Q HA -0.094 4.244 4.340 -0.003 0.000 0.200 61 Q C 2.206 178.261 176.000 0.092 0.000 0.974 61 Q CA 1.118 56.953 55.803 0.053 0.000 0.840 61 Q CB -0.022 28.727 28.738 0.019 0.000 0.898 61 Q HN 0.354 nan 8.270 nan 0.000 0.430 62 L N 0.201 121.493 121.223 0.115 0.000 2.093 62 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 62 L C 2.332 179.356 176.870 0.257 0.000 1.085 62 L CA 0.351 55.300 54.840 0.182 0.000 0.755 62 L CB -0.355 41.823 42.059 0.198 0.000 0.904 62 L HN 0.242 nan 8.230 nan 0.000 0.435 63 L N 0.334 121.748 121.223 0.318 0.000 2.046 63 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 63 L C 2.340 179.331 176.870 0.203 0.000 1.077 63 L CA 2.135 57.120 54.840 0.241 0.000 0.747 63 L CB -1.186 41.026 42.059 0.256 0.000 0.896 63 L HN 0.133 nan 8.230 nan 0.000 0.432 64 G N -1.104 107.822 108.800 0.209 0.000 2.440 64 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.218 64 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.218 64 G C 1.269 176.306 174.900 0.229 0.000 1.154 64 G CA 0.871 46.120 45.100 0.249 0.000 0.767 64 G HN 0.432 nan 8.290 nan 0.000 0.552 65 D N 0.405 120.899 120.400 0.157 0.000 2.117 65 D HA -0.087 4.551 4.640 -0.003 0.000 0.197 65 D C 2.690 179.074 176.300 0.140 0.000 0.987 65 D CA 0.946 55.025 54.000 0.131 0.000 0.829 65 D CB -0.285 40.578 40.800 0.105 0.000 0.961 65 D HN 0.414 nan 8.370 nan 0.000 0.460 66 Q N -0.277 119.607 119.800 0.140 0.000 2.084 66 Q HA -0.079 4.259 4.340 -0.003 0.000 0.202 66 Q C 2.219 178.282 176.000 0.104 0.000 0.978 66 Q CA 0.541 56.410 55.803 0.110 0.000 0.844 66 Q CB 0.046 28.841 28.738 0.095 0.000 0.898 66 Q HN 0.223 nan 8.270 nan 0.000 0.426 67 L N 0.132 121.434 121.223 0.131 0.000 2.046 67 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 67 L C 2.376 179.325 176.870 0.133 0.000 1.077 67 L CA 1.299 56.191 54.840 0.087 0.000 0.747 67 L CB -1.053 41.030 42.059 0.040 0.000 0.896 67 L HN 0.160 nan 8.230 nan 0.000 0.432 68 V N 0.356 120.430 119.914 0.266 0.000 2.282 68 V HA -0.327 3.791 4.120 -0.003 0.000 0.249 68 V C 2.520 178.706 176.094 0.153 0.000 1.057 68 V CA 1.842 64.302 62.300 0.267 0.000 1.032 68 V CB -0.300 31.658 31.823 0.225 0.000 0.645 68 V HN 0.300 nan 8.190 nan 0.000 0.447 69 I N -0.634 120.006 120.570 0.116 0.000 2.179 69 I HA -0.245 3.923 4.170 -0.003 0.000 0.242 69 I C 2.186 178.342 176.117 0.064 0.000 1.088 69 I CA 1.593 62.941 61.300 0.081 0.000 1.357 69 I CB -0.303 37.738 38.000 0.068 0.000 1.051 69 I HN 0.238 nan 8.210 nan 0.000 0.409 70 L N 0.070 121.326 121.223 0.055 0.000 2.362 70 L HA -0.125 4.213 4.340 -0.003 0.000 0.219 70 L C 2.062 178.948 176.870 0.027 0.000 1.134 70 L CA 0.741 55.599 54.840 0.030 0.000 0.807 70 L CB -0.245 41.821 42.059 0.012 0.000 0.927 70 L HN 0.294 nan 8.230 nan 0.000 0.447 71 L N -1.029 120.227 121.223 0.056 0.000 2.558 71 L HA 0.071 4.410 4.340 -0.003 0.000 0.225 71 L C 1.179 178.103 176.870 0.090 0.000 1.128 71 L CA -0.039 54.846 54.840 0.075 0.000 0.868 71 L CB -0.113 42.039 42.059 0.155 0.000 1.006 71 L HN 0.148 nan 8.230 nan 0.000 0.454 72 R N 0.250 120.796 120.500 0.076 0.000 2.707 72 R HA -0.013 4.325 4.340 -0.003 0.000 0.270 72 R C 1.236 177.564 176.300 0.045 0.000 1.083 72 R CA -0.130 56.010 56.100 0.067 0.000 1.182 72 R CB 0.655 30.990 30.300 0.059 0.000 1.084 72 R HN 0.047 nan 8.270 nan 0.000 0.528 73 E N 0.501 120.726 120.200 0.042 0.000 2.077 73 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 73 E C -0.379 176.234 176.600 0.021 0.000 0.989 73 E CA 1.107 57.523 56.400 0.028 0.000 0.800 73 E CB 0.329 30.045 29.700 0.028 0.000 0.746 73 E HN 0.473 nan 8.360 nan 0.000 0.452 74 T N 3.114 117.682 114.554 0.024 0.000 3.150 74 T HA 0.328 4.677 4.350 -0.003 0.000 0.383 74 T C -2.593 172.121 174.700 0.024 0.000 1.313 74 T CA -1.307 60.805 62.100 0.020 0.000 1.235 74 T CB 1.505 70.384 68.868 0.018 0.000 1.088 74 T HN 0.032 nan 8.240 nan 0.000 0.556 75 P HA 0.136 nan 4.420 nan 0.000 0.264 75 P C -0.264 177.050 177.300 0.024 0.000 1.193 75 P CA -0.282 62.834 63.100 0.027 0.000 0.763 75 P CB 0.422 32.136 31.700 0.023 0.000 0.810 76 D N 2.504 122.921 120.400 0.028 0.000 2.338 76 D HA 0.112 4.750 4.640 -0.003 0.000 0.255 76 D C 1.544 177.859 176.300 0.025 0.000 1.237 76 D CA 0.062 54.077 54.000 0.025 0.000 0.883 76 D CB 0.451 41.268 40.800 0.028 0.000 1.087 76 D HN 0.406 nan 8.370 nan 0.000 0.485 77 G N 3.293 112.104 108.800 0.020 0.000 2.432 77 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.219 77 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.219 77 G C 1.291 176.204 174.900 0.022 0.000 1.135 77 G CA 0.490 45.601 45.100 0.018 0.000 0.767 77 G HN 0.438 nan 8.290 nan 0.000 0.550 78 Q N 0.392 120.206 119.800 0.022 0.000 2.083 78 Q HA 0.236 4.575 4.340 -0.003 0.000 0.198 78 Q C 2.844 178.863 176.000 0.032 0.000 0.969 78 Q CA 1.397 57.215 55.803 0.025 0.000 0.838 78 Q CB -0.589 28.162 28.738 0.022 0.000 0.900 78 Q HN 0.398 nan 8.270 nan 0.000 0.436 79 A N 0.023 122.863 122.820 0.033 0.000 1.933 79 A HA -0.153 4.166 4.320 -0.003 0.000 0.218 79 A C 1.984 179.598 177.584 0.049 0.000 1.175 79 A CA 1.376 53.437 52.037 0.040 0.000 0.628 79 A CB -0.707 18.318 19.000 0.040 0.000 0.814 79 A HN 0.396 nan 8.150 nan 0.000 0.444 80 L N 0.080 121.330 121.223 0.046 0.000 2.017 80 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 80 L C 2.200 179.105 176.870 0.057 0.000 1.073 80 L CA 2.406 57.277 54.840 0.051 0.000 0.745 80 L CB -0.659 41.422 42.059 0.037 0.000 0.894 80 L HN 0.508 nan 8.230 nan 0.000 0.432 81 E N -0.591 119.637 120.200 0.046 0.000 2.085 81 E HA -0.303 4.046 4.350 -0.003 0.000 0.194 81 E C 2.323 178.962 176.600 0.065 0.000 0.994 81 E CA 1.429 57.859 56.400 0.050 0.000 0.801 81 E CB -0.226 29.495 29.700 0.036 0.000 0.743 81 E HN 0.452 nan 8.360 nan 0.000 0.453 82 R N 0.574 121.108 120.500 0.058 0.000 2.081 82 R HA -0.141 4.198 4.340 -0.003 0.000 0.235 82 R C 2.508 178.857 176.300 0.080 0.000 1.131 82 R CA 1.667 57.803 56.100 0.061 0.000 0.960 82 R CB -0.278 30.051 30.300 0.048 0.000 0.856 82 R HN -0.007 nan 8.270 nan 0.000 0.436 83 S N 0.058 115.812 115.700 0.090 0.000 2.368 83 S HA -0.167 4.302 4.470 -0.003 0.000 0.225 83 S C 1.870 176.571 174.600 0.168 0.000 1.030 83 S CA 1.347 59.618 58.200 0.118 0.000 0.999 83 S CB -0.061 63.208 63.200 0.115 0.000 0.844 83 S HN 0.469 nan 8.310 nan 0.000 0.459 84 Q N 0.465 120.365 119.800 0.167 0.000 2.084 84 Q HA -0.077 4.262 4.340 -0.003 0.000 0.202 84 Q C 1.958 178.112 176.000 0.257 0.000 0.978 84 Q CA 1.511 57.464 55.803 0.250 0.000 0.844 84 Q CB -0.229 28.614 28.738 0.176 0.000 0.898 84 Q HN 0.486 nan 8.270 nan 0.000 0.426 85 N N 0.693 119.492 118.700 0.165 0.000 2.188 85 N HA -0.128 4.611 4.740 -0.003 0.000 0.184 85 N C 1.158 176.739 175.510 0.118 0.000 1.018 85 N CA 1.134 54.265 53.050 0.134 0.000 0.858 85 N CB -0.215 38.324 38.487 0.088 0.000 0.989 85 N HN 0.209 nan 8.380 nan 0.000 0.426 86 D N 0.138 120.604 120.400 0.110 0.000 2.097 86 D HA -0.109 4.529 4.640 -0.003 0.000 0.195 86 D C 1.739 178.076 176.300 0.061 0.000 0.989 86 D CA 0.498 54.541 54.000 0.071 0.000 0.827 86 D CB -0.483 40.354 40.800 0.062 0.000 0.966 86 D HN 0.194 nan 8.370 nan 0.000 0.456 87 F N 1.407 121.320 119.950 -0.061 0.000 2.091 87 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 87 F C 2.579 178.242 175.800 -0.227 0.000 1.103 87 F CA 1.513 59.394 58.000 -0.199 0.000 1.228 87 F CB 0.093 38.879 39.000 -0.357 0.000 0.984 87 F HN -0.196 nan 8.300 nan 0.000 0.477 88 R N -0.039 120.579 120.500 0.198 0.000 2.081 88 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 88 R C 2.496 178.827 176.300 0.051 0.000 1.131 88 R CA 1.607 57.810 56.100 0.171 0.000 0.960 88 R CB -0.264 30.184 30.300 0.246 0.000 0.856 88 R HN 0.227 nan 8.270 nan 0.000 0.436 89 R N -0.534 119.983 120.500 0.029 0.000 2.073 89 R HA -0.099 4.240 4.340 -0.003 0.000 0.234 89 R C 2.148 178.416 176.300 -0.053 0.000 1.134 89 R CA 1.634 57.733 56.100 -0.003 0.000 0.952 89 R CB -0.215 30.088 30.300 0.006 0.000 0.850 89 R HN 0.099 nan 8.270 nan 0.000 0.433 90 V N 1.364 121.214 119.914 -0.107 0.000 2.343 90 V HA -0.250 3.869 4.120 -0.003 0.000 0.247 90 V C 2.206 178.190 176.094 -0.184 0.000 1.051 90 V CA 1.543 63.749 62.300 -0.157 0.000 1.036 90 V CB -0.476 31.211 31.823 -0.227 0.000 0.654 90 V HN 0.312 nan 8.190 nan 0.000 0.451 91 L N 0.162 121.241 121.223 -0.241 0.000 2.017 91 L HA -0.116 4.223 4.340 -0.003 0.000 0.208 91 L C 2.450 179.273 176.870 -0.078 0.000 1.073 91 L CA 1.968 56.690 54.840 -0.198 0.000 0.745 91 L CB -0.796 41.159 42.059 -0.173 0.000 0.894 91 L HN 0.246 nan 8.230 nan 0.000 0.432 92 E N -0.386 119.791 120.200 -0.038 0.000 2.150 92 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 92 E C 2.168 178.755 176.600 -0.021 0.000 0.985 92 E CA 1.036 57.431 56.400 -0.008 0.000 0.814 92 E CB -0.206 29.504 29.700 0.015 0.000 0.752 92 E HN 0.687 nan 8.360 nan 0.000 0.466 93 Q N -0.245 119.534 119.800 -0.035 0.000 2.084 93 Q HA -0.083 4.256 4.340 -0.003 0.000 0.202 93 Q C 2.241 178.216 176.000 -0.041 0.000 0.978 93 Q CA 1.341 57.123 55.803 -0.035 0.000 0.844 93 Q CB -0.284 28.431 28.738 -0.038 0.000 0.898 93 Q HN 0.295 nan 8.270 nan 0.000 0.426 94 G N 1.051 109.817 108.800 -0.057 0.000 2.422 94 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.218 94 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.218 94 G C 1.431 176.306 174.900 -0.041 0.000 1.146 94 G CA 0.390 45.457 45.100 -0.055 0.000 0.769 94 G HN 0.203 nan 8.290 nan 0.000 0.547 95 R N 0.285 120.766 120.500 -0.032 0.000 2.115 95 R HA 0.060 4.398 4.340 -0.003 0.000 0.230 95 R C 2.894 179.182 176.300 -0.021 0.000 1.111 95 R CA 1.060 57.149 56.100 -0.019 0.000 0.976 95 R CB -0.206 30.092 30.300 -0.003 0.000 0.870 95 R HN 0.372 nan 8.270 nan 0.000 0.445 96 A N 0.563 123.369 122.820 -0.023 0.000 2.021 96 A HA -0.046 4.272 4.320 -0.003 0.000 0.216 96 A C 1.260 178.823 177.584 -0.035 0.000 1.163 96 A CA 1.041 53.064 52.037 -0.023 0.000 0.676 96 A CB -0.062 18.928 19.000 -0.018 0.000 0.818 96 A HN 0.342 nan 8.150 nan 0.000 0.453 97 N N -1.291 117.384 118.700 -0.042 0.000 2.184 97 N HA 0.081 4.819 4.740 -0.003 0.000 0.206 97 N C -0.678 174.785 175.510 -0.077 0.000 1.151 97 N CA -0.028 52.990 53.050 -0.053 0.000 0.878 97 N CB 0.705 39.168 38.487 -0.041 0.000 1.014 97 N HN 0.108 nan 8.380 nan 0.000 0.512 98 T N 0.755 115.265 114.554 -0.073 0.000 2.727 98 T HA 0.103 4.451 4.350 -0.003 0.000 0.295 98 T C 1.492 176.112 174.700 -0.132 0.000 0.915 98 T CA -0.198 61.849 62.100 -0.089 0.000 1.066 98 T CB 1.632 70.467 68.868 -0.054 0.000 0.891 98 T HN -0.142 nan 8.240 nan 0.000 0.516 99 V N 2.189 121.959 119.914 -0.240 0.000 2.407 99 V HA -0.039 4.079 4.120 -0.003 0.000 0.245 99 V C 1.469 177.440 176.094 -0.205 0.000 1.041 99 V CA 1.011 63.118 62.300 -0.322 0.000 1.040 99 V CB -0.216 31.147 31.823 -0.767 0.000 0.671 99 V HN 0.858 nan 8.190 nan 0.000 0.455 100 D N 0.862 121.164 120.400 -0.164 0.000 2.434 100 D HA -0.032 4.606 4.640 -0.003 0.000 0.252 100 D C 1.414 177.698 176.300 -0.026 0.000 1.185 100 D CA 0.697 54.661 54.000 -0.059 0.000 0.886 100 D CB 1.503 42.299 40.800 -0.006 0.000 1.148 100 D HN 0.375 nan 8.370 nan 0.000 0.483 101 S N 3.368 119.061 115.700 -0.010 0.000 2.402 101 S HA -0.141 4.327 4.470 -0.003 0.000 0.229 101 S C 1.955 176.559 174.600 0.007 0.000 1.021 101 S CA 0.780 58.976 58.200 -0.007 0.000 0.974 101 S CB -0.059 63.140 63.200 -0.003 0.000 0.800 101 S HN 0.535 nan 8.310 nan 0.000 0.484 102 A N 2.025 124.858 122.820 0.022 0.000 1.898 102 A HA -0.029 4.290 4.320 -0.003 0.000 0.216 102 A C 2.144 179.742 177.584 0.025 0.000 1.181 102 A CA 1.376 53.429 52.037 0.025 0.000 0.620 102 A CB -0.673 18.347 19.000 0.034 0.000 0.819 102 A HN 0.645 nan 8.150 nan 0.000 0.442 103 E N -0.701 119.519 120.200 0.032 0.000 2.106 103 E HA -0.229 4.120 4.350 -0.003 0.000 0.192 103 E C 2.216 178.821 176.600 0.008 0.000 0.984 103 E CA 1.202 57.618 56.400 0.027 0.000 0.806 103 E CB -0.145 29.581 29.700 0.042 0.000 0.750 103 E HN 0.787 nan 8.360 nan 0.000 0.458 104 Q N 0.479 120.277 119.800 -0.003 0.000 2.079 104 Q HA -0.153 4.186 4.340 -0.003 0.000 0.200 104 Q C 2.157 178.158 176.000 0.002 0.000 0.974 104 Q CA 1.333 57.130 55.803 -0.010 0.000 0.840 104 Q CB -0.087 28.638 28.738 -0.021 0.000 0.898 104 Q HN 0.258 nan 8.270 nan 0.000 0.430 105 A N 0.657 123.481 122.820 0.006 0.000 1.933 105 A HA -0.097 4.222 4.320 -0.003 0.000 0.218 105 A C 2.252 179.847 177.584 0.018 0.000 1.175 105 A CA 1.535 53.579 52.037 0.012 0.000 0.628 105 A CB -0.862 18.145 19.000 0.012 0.000 0.814 105 A HN 0.537 nan 8.150 nan 0.000 0.444 106 A N -0.305 122.526 122.820 0.019 0.000 1.933 106 A HA -0.051 4.267 4.320 -0.003 0.000 0.218 106 A C 2.124 179.725 177.584 0.028 0.000 1.175 106 A CA 1.488 53.539 52.037 0.024 0.000 0.628 106 A CB -0.549 18.464 19.000 0.021 0.000 0.814 106 A HN 0.478 nan 8.150 nan 0.000 0.444 107 L N -0.567 120.668 121.223 0.020 0.000 2.141 107 L HA -0.151 4.188 4.340 -0.003 0.000 0.209 107 L C 1.841 178.734 176.870 0.038 0.000 1.094 107 L CA 1.031 55.883 54.840 0.021 0.000 0.763 107 L CB -0.510 41.548 42.059 -0.001 0.000 0.908 107 L HN 0.304 nan 8.230 nan 0.000 0.437 108 D N 0.089 120.509 120.400 0.033 0.000 2.144 108 D HA -0.146 4.493 4.640 -0.003 0.000 0.199 108 D C 2.103 178.436 176.300 0.056 0.000 0.984 108 D CA 1.517 55.542 54.000 0.042 0.000 0.834 108 D CB -0.236 40.583 40.800 0.031 0.000 0.955 108 D HN 0.358 nan 8.370 nan 0.000 0.465 109 G N 0.599 109.430 108.800 0.051 0.000 2.403 109 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.216 109 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.216 109 G C 1.880 176.829 174.900 0.081 0.000 1.154 109 G CA 0.453 45.587 45.100 0.057 0.000 0.784 109 G HN 0.216 nan 8.290 nan 0.000 0.538 110 V N 1.085 121.054 119.914 0.091 0.000 2.332 110 V HA -0.177 3.941 4.120 -0.003 0.000 0.248 110 V C 2.900 179.112 176.094 0.197 0.000 1.055 110 V CA 1.984 64.368 62.300 0.139 0.000 1.038 110 V CB -0.441 31.456 31.823 0.123 0.000 0.651 110 V HN 0.327 nan 8.190 nan 0.000 0.450 111 R N 0.416 121.016 120.500 0.167 0.000 2.083 111 R HA -0.190 4.148 4.340 -0.003 0.000 0.237 111 R C 1.952 178.360 176.300 0.180 0.000 1.137 111 R CA 2.268 58.489 56.100 0.201 0.000 0.951 111 R CB -0.815 29.567 30.300 0.136 0.000 0.851 111 R HN 0.530 nan 8.270 nan 0.000 0.434 112 D N 0.357 120.828 120.400 0.118 0.000 2.117 112 D HA -0.119 4.519 4.640 -0.003 0.000 0.197 112 D C 1.756 178.106 176.300 0.084 0.000 0.987 112 D CA 1.608 55.659 54.000 0.084 0.000 0.829 112 D CB -0.309 40.527 40.800 0.060 0.000 0.961 112 D HN 0.358 nan 8.370 nan 0.000 0.460 113 A N 0.138 123.021 122.820 0.104 0.000 1.930 113 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 113 A C 2.171 179.815 177.584 0.099 0.000 1.175 113 A CA 1.063 53.153 52.037 0.089 0.000 0.627 113 A CB -0.925 18.133 19.000 0.098 0.000 0.815 113 A HN 0.286 nan 8.150 nan 0.000 0.443 114 Y N 0.640 120.946 120.300 0.010 0.000 2.200 114 Y HA -0.115 4.434 4.550 -0.002 0.000 0.290 114 Y C 1.911 177.776 175.900 -0.058 0.000 1.137 114 Y CA 1.528 59.582 58.100 -0.076 0.000 1.163 114 Y CB -0.346 38.087 38.460 -0.044 0.000 0.988 114 Y HN 0.216 nan 8.280 nan 0.000 0.518 115 L N -0.276 120.898 121.223 -0.082 0.000 2.083 115 L HA -0.253 4.086 4.340 -0.003 0.000 0.209 115 L C 2.536 179.327 176.870 -0.133 0.000 1.083 115 L CA 1.216 55.965 54.840 -0.151 0.000 0.752 115 L CB -0.622 41.423 42.059 -0.023 0.000 0.899 115 L HN 0.226 nan 8.230 nan 0.000 0.433 116 Q N -0.284 119.486 119.800 -0.050 0.000 2.084 116 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 116 Q C 2.281 178.301 176.000 0.033 0.000 0.978 116 Q CA 1.406 57.223 55.803 0.022 0.000 0.844 116 Q CB -0.481 28.282 28.738 0.043 0.000 0.898 116 Q HN 0.368 nan 8.270 nan 0.000 0.426 117 L N 1.336 122.508 121.223 -0.086 0.000 2.012 117 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 117 L C 2.254 179.027 176.870 -0.163 0.000 1.073 117 L CA 1.822 56.596 54.840 -0.110 0.000 0.748 117 L CB -0.504 41.461 42.059 -0.155 0.000 0.891 117 L HN 0.211 nan 8.230 nan 0.000 0.431 118 Q N -0.864 118.726 119.800 -0.350 0.000 2.135 118 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 118 Q C 2.163 178.058 176.000 -0.175 0.000 0.981 118 Q CA 1.554 57.168 55.803 -0.315 0.000 0.856 118 Q CB -0.377 28.106 28.738 -0.424 0.000 0.902 118 Q HN 0.703 nan 8.270 nan 0.000 0.425 119 A N 0.089 122.821 122.820 -0.146 0.000 2.067 119 A HA -0.156 4.163 4.320 -0.003 0.000 0.219 119 A C 0.973 178.378 177.584 -0.299 0.000 1.158 119 A CA 1.271 53.191 52.037 -0.194 0.000 0.661 119 A CB -0.319 18.563 19.000 -0.196 0.000 0.801 119 A HN 0.361 nan 8.150 nan 0.000 0.452 120 H N -2.196 116.817 119.070 -0.095 0.000 2.652 120 H HA 0.161 4.715 4.556 -0.004 0.000 0.274 120 H C 1.755 177.040 175.328 -0.072 0.000 1.021 120 H CA 0.841 56.845 56.048 -0.074 0.000 1.187 120 H CB 0.466 30.187 29.762 -0.068 0.000 1.505 120 H HN 0.356 nan 8.280 nan 0.000 0.530 121 T N 0.914 115.461 114.554 -0.012 0.000 2.851 121 T HA -0.054 4.295 4.350 -0.003 0.000 0.262 121 T C -0.624 174.059 174.700 -0.028 0.000 1.043 121 T CA 0.710 62.794 62.100 -0.026 0.000 1.140 121 T CB -0.673 68.162 68.868 -0.056 0.000 0.872 121 T HN 0.273 nan 8.240 nan 0.000 0.446 122 P HA -0.044 nan 4.420 nan 0.000 0.217 122 P C 1.427 178.711 177.300 -0.027 0.000 1.148 122 P CA 1.121 64.199 63.100 -0.037 0.000 0.828 122 P CB -0.172 31.497 31.700 -0.051 0.000 0.783 123 A N -0.762 122.044 122.820 -0.025 0.000 1.865 123 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 123 A C 2.084 179.661 177.584 -0.012 0.000 1.191 123 A CA 1.718 53.746 52.037 -0.015 0.000 0.623 123 A CB -1.631 17.368 19.000 -0.002 0.000 0.826 123 A HN 0.106 nan 8.150 nan 0.000 0.444 124 L N -1.167 120.050 121.223 -0.010 0.000 2.093 124 L HA -0.082 4.257 4.340 -0.003 0.000 0.208 124 L C 2.371 179.235 176.870 -0.010 0.000 1.085 124 L CA 1.401 56.233 54.840 -0.013 0.000 0.755 124 L CB -0.638 41.411 42.059 -0.016 0.000 0.904 124 L HN 0.492 nan 8.230 nan 0.000 0.435 125 L N -0.653 120.564 121.223 -0.009 0.000 2.056 125 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 125 L C 2.149 179.016 176.870 -0.005 0.000 1.078 125 L CA 1.798 56.635 54.840 -0.005 0.000 0.749 125 L CB -0.371 41.684 42.059 -0.006 0.000 0.901 125 L HN 0.312 nan 8.230 nan 0.000 0.433 126 E N -0.897 119.297 120.200 -0.010 0.000 2.447 126 E HA 0.249 4.597 4.350 -0.003 0.000 0.195 126 E C 0.603 177.197 176.600 -0.009 0.000 1.028 126 E CA 0.480 56.874 56.400 -0.009 0.000 0.876 126 E CB 0.210 29.903 29.700 -0.013 0.000 0.885 126 E HN 0.477 nan 8.360 nan 0.000 0.500 127 A N 2.536 125.349 122.820 -0.010 0.000 3.297 127 A HA 0.271 4.590 4.320 -0.003 0.000 0.304 127 A C -2.273 175.303 177.584 -0.013 0.000 0.963 127 A CA -1.072 50.958 52.037 -0.011 0.000 0.935 127 A CB -0.116 18.876 19.000 -0.013 0.000 1.093 127 A HN -0.005 nan 8.150 nan 0.000 0.480 131 D N 0.787 121.191 120.400 0.008 0.000 2.269 131 D HA 0.039 4.677 4.640 -0.003 0.000 0.208 131 D C 0.599 176.913 176.300 0.023 0.000 0.963 131 D CA 2.274 56.281 54.000 0.012 0.000 0.864 131 D CB 0.130 40.936 40.800 0.010 0.000 0.936 131 D HN 0.805 nan 8.370 nan 0.000 0.505 132 N N -1.803 116.919 118.700 0.036 0.000 3.308 132 N HA 0.094 4.832 4.740 -0.003 0.000 0.276 132 N C -0.784 174.764 175.510 0.064 0.000 1.533 132 N CA -0.579 52.498 53.050 0.044 0.000 0.878 132 N CB 0.451 38.963 38.487 0.041 0.000 1.566 132 N HN -0.437 nan 8.380 nan 0.000 0.546 133 D N -1.152 119.285 120.400 0.063 0.000 2.340 133 D HA 0.190 4.828 4.640 -0.003 0.000 0.220 133 D C 1.664 178.021 176.300 0.095 0.000 1.039 133 D CA 0.635 54.682 54.000 0.078 0.000 0.866 133 D CB -0.495 40.340 40.800 0.059 0.000 0.913 133 D HN 0.707 nan 8.370 nan 0.000 0.523 134 G N 0.599 109.457 108.800 0.095 0.000 2.529 134 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.219 134 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.219 134 G C 1.449 176.418 174.900 0.116 0.000 1.177 134 G CA 0.391 45.546 45.100 0.092 0.000 0.773 134 G HN 0.318 nan 8.290 nan 0.000 0.573 135 F N 1.494 121.472 119.950 0.045 0.000 2.146 135 F HA -0.045 4.481 4.527 -0.002 0.000 0.298 135 F C 2.998 178.863 175.800 0.107 0.000 1.096 135 F CA 1.734 59.772 58.000 0.063 0.000 1.275 135 F CB -0.309 38.712 39.000 0.035 0.000 1.008 135 F HN 0.213 nan 8.300 nan 0.000 0.480 136 S N -0.032 115.824 115.700 0.260 0.000 2.359 136 S HA -0.255 4.214 4.470 -0.003 0.000 0.224 136 S C 1.959 176.626 174.600 0.113 0.000 1.035 136 S CA 1.932 60.261 58.200 0.215 0.000 1.018 136 S CB -0.511 62.797 63.200 0.180 0.000 0.876 136 S HN 0.615 nan 8.310 nan 0.000 0.448 137 E N 0.654 120.887 120.200 0.055 0.000 2.077 137 E HA -0.054 4.295 4.350 -0.003 0.000 0.193 137 E C 2.426 178.996 176.600 -0.050 0.000 0.989 137 E CA 1.050 57.456 56.400 0.009 0.000 0.800 137 E CB -0.331 29.376 29.700 0.011 0.000 0.746 137 E HN 0.656 nan 8.360 nan 0.000 0.452 138 A N 0.882 123.644 122.820 -0.097 0.000 1.930 138 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 138 A C 1.954 179.416 177.584 -0.204 0.000 1.175 138 A CA 0.930 52.872 52.037 -0.158 0.000 0.627 138 A CB -0.599 18.283 19.000 -0.198 0.000 0.815 138 A HN 0.346 nan 8.150 nan 0.000 0.443 139 F N 1.478 121.186 119.950 -0.403 0.000 2.146 139 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 139 F C 1.903 177.618 175.800 -0.142 0.000 1.096 139 F CA 1.841 59.645 58.000 -0.327 0.000 1.275 139 F CB -0.437 38.365 39.000 -0.329 0.000 1.008 139 F HN 0.301 nan 8.300 nan 0.000 0.480 140 N N 0.612 119.152 118.700 -0.267 0.000 2.069 140 N HA -0.117 4.621 4.740 -0.003 0.000 0.191 140 N C 2.192 177.537 175.510 -0.274 0.000 1.031 140 N CA 1.921 54.795 53.050 -0.293 0.000 0.852 140 N CB -1.107 37.330 38.487 -0.084 0.000 1.018 140 N HN 0.396 nan 8.380 nan 0.000 0.423 141 G N 0.700 109.388 108.800 -0.187 0.000 2.476 141 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.218 141 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.218 141 G C 1.498 176.294 174.900 -0.173 0.000 1.164 141 G CA 1.131 46.143 45.100 -0.146 0.000 0.768 141 G HN 0.384 nan 8.290 nan 0.000 0.560 142 L N 1.543 122.636 121.223 -0.217 0.000 2.027 142 L HA 0.022 4.360 4.340 -0.003 0.000 0.206 142 L C 2.928 179.660 176.870 -0.230 0.000 1.074 142 L CA 2.358 57.085 54.840 -0.188 0.000 0.745 142 L CB -0.629 41.336 42.059 -0.157 0.000 0.898 142 L HN 0.395 nan 8.230 nan 0.000 0.433 143 R N -0.415 119.838 120.500 -0.412 0.000 2.120 143 R HA -0.099 4.239 4.340 -0.003 0.000 0.234 143 R C 1.965 178.136 176.300 -0.215 0.000 1.123 143 R CA 1.853 57.733 56.100 -0.367 0.000 0.975 143 R CB -1.399 28.515 30.300 -0.643 0.000 0.866 143 R HN 0.430 nan 8.270 nan 0.000 0.446 144 L N -0.063 121.039 121.223 -0.202 0.000 2.056 144 L HA -0.006 4.333 4.340 -0.003 0.000 0.207 144 L C 2.543 179.360 176.870 -0.088 0.000 1.078 144 L CA 1.307 56.074 54.840 -0.121 0.000 0.749 144 L CB -0.338 41.659 42.059 -0.104 0.000 0.901 144 L HN 0.130 nan 8.230 nan 0.000 0.433 145 R N 0.125 120.569 120.500 -0.093 0.000 2.096 145 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 145 R C 2.200 178.468 176.300 -0.053 0.000 1.127 145 R CA 1.294 57.355 56.100 -0.065 0.000 0.968 145 R CB -0.579 29.684 30.300 -0.062 0.000 0.861 145 R HN 0.260 nan 8.270 nan 0.000 0.440 146 L N -0.052 121.132 121.223 -0.064 0.000 2.072 146 L HA -0.178 4.160 4.340 -0.003 0.000 0.205 146 L C 2.319 179.170 176.870 -0.032 0.000 1.079 146 L CA 1.312 56.126 54.840 -0.042 0.000 0.752 146 L CB -0.370 41.664 42.059 -0.042 0.000 0.906 146 L HN 0.275 nan 8.230 nan 0.000 0.436 147 Q N -0.083 119.692 119.800 -0.042 0.000 2.061 147 Q HA -0.236 4.102 4.340 -0.003 0.000 0.204 147 Q C 1.817 177.804 176.000 -0.020 0.000 0.984 147 Q CA 1.772 57.559 55.803 -0.028 0.000 0.846 147 Q CB -0.131 28.587 28.738 -0.034 0.000 0.902 147 Q HN 0.462 nan 8.270 nan 0.000 0.421 148 D N 0.625 121.009 120.400 -0.027 0.000 2.104 148 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 148 D C 1.823 178.115 176.300 -0.013 0.000 0.994 148 D CA 0.855 54.843 54.000 -0.020 0.000 0.830 148 D CB -0.299 40.486 40.800 -0.025 0.000 0.959 148 D HN 0.110 nan 8.370 nan 0.000 0.452 149 L N 0.661 121.876 121.223 -0.015 0.000 2.017 149 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 149 L C 2.257 179.125 176.870 -0.002 0.000 1.073 149 L CA 1.806 56.641 54.840 -0.009 0.000 0.745 149 L CB -0.596 41.456 42.059 -0.010 0.000 0.894 149 L HN -0.019 nan 8.230 nan 0.000 0.432 150 Q N -1.180 118.619 119.800 -0.001 0.000 2.079 150 Q HA -0.234 4.104 4.340 -0.003 0.000 0.200 150 Q C 2.255 178.262 176.000 0.012 0.000 0.974 150 Q CA 1.770 57.576 55.803 0.006 0.000 0.840 150 Q CB -0.100 28.642 28.738 0.006 0.000 0.898 150 Q HN 0.655 nan 8.270 nan 0.000 0.430 151 Q N 0.052 119.857 119.800 0.008 0.000 2.096 151 Q HA -0.186 4.153 4.340 -0.003 0.000 0.204 151 Q C 2.206 178.215 176.000 0.014 0.000 0.982 151 Q CA 1.231 57.042 55.803 0.013 0.000 0.850 151 Q CB -0.173 28.569 28.738 0.005 0.000 0.901 151 Q HN 0.455 nan 8.270 nan 0.000 0.422 152 L N 0.123 121.350 121.223 0.007 0.000 2.042 152 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 152 L C 2.313 179.191 176.870 0.012 0.000 1.076 152 L CA 1.327 56.170 54.840 0.006 0.000 0.749 152 L CB -0.484 41.575 42.059 0.001 0.000 0.893 152 L HN 0.235 nan 8.230 nan 0.000 0.432 153 A N -0.113 122.715 122.820 0.014 0.000 1.873 153 A HA -0.196 4.122 4.320 -0.003 0.000 0.215 153 A C 2.134 179.737 177.584 0.031 0.000 1.186 153 A CA 1.347 53.395 52.037 0.018 0.000 0.616 153 A CB -0.702 18.306 19.000 0.014 0.000 0.823 153 A HN 0.443 nan 8.150 nan 0.000 0.442 154 L N -0.693 120.555 121.223 0.042 0.000 2.079 154 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 154 L C 3.063 179.982 176.870 0.081 0.000 1.081 154 L CA 1.052 55.938 54.840 0.077 0.000 0.752 154 L CB -0.526 41.587 42.059 0.091 0.000 0.896 154 L HN 0.451 nan 8.230 nan 0.000 0.433 155 A N 0.286 123.133 122.820 0.045 0.000 1.933 155 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 155 A C 2.414 180.011 177.584 0.021 0.000 1.175 155 A CA 1.561 53.611 52.037 0.023 0.000 0.628 155 A CB -1.196 17.808 19.000 0.007 0.000 0.814 155 A HN 0.442 nan 8.150 nan 0.000 0.444 156 G N 0.832 109.646 108.800 0.024 0.000 2.450 156 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.220 156 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.220 156 G C 1.397 176.314 174.900 0.029 0.000 1.130 156 G CA 1.188 46.299 45.100 0.020 0.000 0.760 156 G HN 0.919 nan 8.290 nan 0.000 0.557 157 I N -2.060 118.540 120.570 0.051 0.000 3.684 157 I HA 0.240 4.409 4.170 -0.003 0.000 0.304 157 I C 1.761 177.924 176.117 0.077 0.000 1.278 157 I CA 0.551 61.893 61.300 0.070 0.000 1.272 157 I CB 0.323 38.381 38.000 0.097 0.000 1.029 157 I HN -0.071 nan 8.210 nan 0.000 0.458 158 S N 1.580 117.304 115.700 0.039 0.000 2.503 158 S HA -0.028 4.441 4.470 -0.003 0.000 0.217 158 S C 1.398 175.986 174.600 -0.020 0.000 0.999 158 S CA 0.494 58.684 58.200 -0.017 0.000 0.914 158 S CB -0.204 62.954 63.200 -0.070 0.000 0.782 158 S HN 0.703 nan 8.310 nan 0.000 0.520 159 E N 1.671 121.868 120.200 -0.004 0.000 2.321 159 E HA 0.418 4.766 4.350 -0.003 0.000 0.189 159 E C 0.458 177.059 176.600 0.001 0.000 1.125 159 E CA -0.259 56.137 56.400 -0.006 0.000 1.005 159 E CB -0.041 29.657 29.700 -0.004 0.000 1.140 159 E HN 0.344 nan 8.360 nan 0.000 0.457 160 A N 0.000 122.824 122.820 0.007 0.000 2.254 160 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 160 A CA 0.000 52.045 52.037 0.013 0.000 0.836 160 A CB 0.000 19.018 19.000 0.031 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486