REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kkb_1_B DATA FIRST_RESID 39 DATA SEQUENCE SNAQEQRXSH HYATIEVSQQ LRQLLGDQLV ILLRETPDGQ ALERSQNDFR DATA SEQUENCE RVLEQGRANT VDSAEQAALD GVRDAYLQLQ AHTPALLEAP XADNDGFSEA DATA SEQUENCE FNGLRLRLQD LQQLALAGIS EAETSARH 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 0.000 174.602 174.600 0.003 0.000 1.055 39 S CA 0.000 58.200 58.200 0.001 0.000 1.107 39 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 40 N N 0.878 119.579 118.700 0.001 0.000 2.120 40 N HA -0.117 4.624 4.740 0.001 0.000 0.188 40 N C 1.730 177.242 175.510 0.003 0.000 1.024 40 N CA 1.545 54.596 53.050 0.001 0.000 0.852 40 N CB -0.373 38.113 38.487 -0.002 0.000 1.003 40 N HN 0.510 nan 8.380 nan 0.000 0.424 41 A N 1.069 123.890 122.820 0.002 0.000 1.940 41 A HA -0.191 4.129 4.320 0.001 0.000 0.219 41 A C 2.196 179.787 177.584 0.011 0.000 1.176 41 A CA 1.200 53.238 52.037 0.001 0.000 0.631 41 A CB -0.681 18.318 19.000 -0.001 0.000 0.814 41 A HN 0.395 nan 8.150 nan 0.000 0.446 42 Q N 0.370 120.181 119.800 0.018 0.000 2.046 42 Q HA -0.207 4.134 4.340 0.001 0.000 0.200 42 Q C 2.074 178.101 176.000 0.045 0.000 0.975 42 Q CA 2.170 57.993 55.803 0.033 0.000 0.836 42 Q CB -0.359 28.396 28.738 0.028 0.000 0.896 42 Q HN 0.906 nan 8.270 nan 0.000 0.428 43 E N -0.411 119.809 120.200 0.034 0.000 2.106 43 E HA -0.194 4.156 4.350 0.001 0.000 0.192 43 E C 1.870 178.497 176.600 0.045 0.000 0.984 43 E CA 0.686 57.110 56.400 0.040 0.000 0.806 43 E CB -0.239 29.473 29.700 0.020 0.000 0.750 43 E HN 0.215 nan 8.360 nan 0.000 0.458 44 Q N 1.447 121.263 119.800 0.026 0.000 2.045 44 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 44 Q C 1.675 177.690 176.000 0.025 0.000 0.991 44 Q CA 1.732 57.546 55.803 0.018 0.000 0.851 44 Q CB -0.624 28.112 28.738 -0.004 0.000 0.911 44 Q HN 0.450 nan 8.270 nan 0.000 0.418 48 H N 1.626 120.661 119.070 -0.060 0.000 2.352 48 H HA 0.010 4.566 4.556 0.001 0.000 0.299 48 H C 1.954 177.195 175.328 -0.145 0.000 1.097 48 H CA 2.704 58.660 56.048 -0.153 0.000 1.311 48 H CB -0.310 29.277 29.762 -0.292 0.000 1.377 48 H HN 0.527 nan 8.280 nan 0.000 0.504 49 H N -1.166 117.844 119.070 -0.101 0.000 2.395 49 H HA -0.103 4.453 4.556 0.001 0.000 0.299 49 H C 1.894 177.086 175.328 -0.227 0.000 1.070 49 H CA 1.461 57.373 56.048 -0.227 0.000 1.356 49 H CB -0.604 29.065 29.762 -0.156 0.000 1.401 49 H HN 0.471 nan 8.280 nan 0.000 0.524 50 Y N 1.057 121.369 120.300 0.021 0.000 2.224 50 Y HA -0.144 4.406 4.550 0.000 0.000 0.289 50 Y C 2.804 178.674 175.900 -0.051 0.000 1.146 50 Y CA 1.034 59.128 58.100 -0.009 0.000 1.182 50 Y CB -0.356 38.104 38.460 0.001 0.000 0.983 50 Y HN 0.191 nan 8.280 nan 0.000 0.524 51 A N -0.701 122.154 122.820 0.059 0.000 1.902 51 A HA -0.194 4.127 4.320 0.001 0.000 0.217 51 A C 2.294 179.832 177.584 -0.077 0.000 1.181 51 A CA 2.271 54.298 52.037 -0.016 0.000 0.623 51 A CB -1.193 17.784 19.000 -0.039 0.000 0.818 51 A HN 0.398 nan 8.150 nan 0.000 0.443 52 T N 0.272 114.727 114.554 -0.164 0.000 2.746 52 T HA -0.087 4.264 4.350 0.001 0.000 0.267 52 T C 1.809 176.455 174.700 -0.091 0.000 1.039 52 T CA 1.257 63.263 62.100 -0.157 0.000 1.142 52 T CB -0.252 68.484 68.868 -0.221 0.000 0.866 52 T HN 0.267 nan 8.240 nan 0.000 0.444 53 I N 1.350 121.873 120.570 -0.079 0.000 2.208 53 I HA -0.133 4.037 4.170 0.001 0.000 0.245 53 I C 2.606 178.706 176.117 -0.030 0.000 1.097 53 I CA 1.578 62.843 61.300 -0.058 0.000 1.363 53 I CB -0.906 37.047 38.000 -0.078 0.000 1.051 53 I HN 0.291 nan 8.210 nan 0.000 0.413 54 E N 0.828 121.024 120.200 -0.008 0.000 2.047 54 E HA -0.147 4.203 4.350 0.001 0.000 0.191 54 E C 2.146 178.722 176.600 -0.040 0.000 0.987 54 E CA 1.604 58.000 56.400 -0.007 0.000 0.799 54 E CB -0.326 29.381 29.700 0.013 0.000 0.752 54 E HN 0.249 nan 8.360 nan 0.000 0.449 55 V N 1.086 120.965 119.914 -0.058 0.000 2.358 55 V HA -0.253 3.867 4.120 0.001 0.000 0.246 55 V C 2.544 178.574 176.094 -0.106 0.000 1.047 55 V CA 1.945 64.192 62.300 -0.088 0.000 1.035 55 V CB -0.949 30.819 31.823 -0.092 0.000 0.658 55 V HN 0.480 nan 8.190 nan 0.000 0.452 56 S N 0.054 115.704 115.700 -0.083 0.000 2.383 56 S HA -0.303 4.168 4.470 0.001 0.000 0.227 56 S C 1.952 176.518 174.600 -0.057 0.000 1.026 56 S CA 1.620 59.776 58.200 -0.073 0.000 0.981 56 S CB -0.454 62.717 63.200 -0.048 0.000 0.818 56 S HN 0.542 nan 8.310 nan 0.000 0.472 57 Q N 1.481 121.254 119.800 -0.046 0.000 2.084 57 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 57 Q C 2.278 178.254 176.000 -0.039 0.000 0.978 57 Q CA 1.812 57.597 55.803 -0.031 0.000 0.844 57 Q CB -0.500 28.225 28.738 -0.021 0.000 0.898 57 Q HN 0.775 nan 8.270 nan 0.000 0.426 58 Q N -0.408 119.354 119.800 -0.064 0.000 2.050 58 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 58 Q C 2.166 178.105 176.000 -0.102 0.000 0.980 58 Q CA 1.621 57.378 55.803 -0.078 0.000 0.840 58 Q CB -0.187 28.490 28.738 -0.101 0.000 0.898 58 Q HN 0.396 nan 8.270 nan 0.000 0.424 59 L N 0.211 121.324 121.223 -0.182 0.000 2.046 59 L HA -0.201 4.140 4.340 0.001 0.000 0.208 59 L C 2.535 179.434 176.870 0.048 0.000 1.077 59 L CA 1.205 55.883 54.840 -0.269 0.000 0.747 59 L CB -0.397 41.381 42.059 -0.468 0.000 0.896 59 L HN 0.177 nan 8.230 nan 0.000 0.432 60 R N -0.369 120.153 120.500 0.037 0.000 2.081 60 R HA -0.224 4.117 4.340 0.001 0.000 0.235 60 R C 2.320 178.670 176.300 0.082 0.000 1.131 60 R CA 1.611 57.759 56.100 0.081 0.000 0.960 60 R CB -0.361 29.964 30.300 0.042 0.000 0.856 60 R HN 0.448 nan 8.270 nan 0.000 0.436 61 Q N 0.909 120.735 119.800 0.044 0.000 2.084 61 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 61 Q C 2.084 178.130 176.000 0.077 0.000 0.978 61 Q CA 1.231 57.057 55.803 0.039 0.000 0.844 61 Q CB 0.054 28.798 28.738 0.009 0.000 0.898 61 Q HN 0.359 nan 8.270 nan 0.000 0.426 62 L N 0.333 121.621 121.223 0.109 0.000 2.109 62 L HA -0.170 4.171 4.340 0.001 0.000 0.207 62 L C 2.426 179.425 176.870 0.215 0.000 1.086 62 L CA 0.268 55.209 54.840 0.167 0.000 0.760 62 L CB -0.393 41.780 42.059 0.191 0.000 0.910 62 L HN 0.300 nan 8.230 nan 0.000 0.437 63 L N 0.373 121.750 121.223 0.257 0.000 2.046 63 L HA -0.075 4.266 4.340 0.001 0.000 0.208 63 L C 2.338 179.286 176.870 0.130 0.000 1.077 63 L CA 2.169 57.097 54.840 0.146 0.000 0.747 63 L CB -1.153 41.001 42.059 0.157 0.000 0.896 63 L HN 0.127 nan 8.230 nan 0.000 0.432 64 G N -1.268 107.620 108.800 0.147 0.000 2.422 64 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 64 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 64 G C 1.253 176.252 174.900 0.166 0.000 1.146 64 G CA 0.779 45.989 45.100 0.184 0.000 0.769 64 G HN 0.421 nan 8.290 nan 0.000 0.547 65 D N 0.576 121.043 120.400 0.112 0.000 2.116 65 D HA -0.122 4.519 4.640 0.001 0.000 0.193 65 D C 2.655 179.011 176.300 0.094 0.000 0.998 65 D CA 1.067 55.122 54.000 0.091 0.000 0.836 65 D CB -0.302 40.544 40.800 0.077 0.000 0.951 65 D HN 0.414 nan 8.370 nan 0.000 0.449 66 Q N -0.097 119.760 119.800 0.094 0.000 2.084 66 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 66 Q C 2.463 178.503 176.000 0.066 0.000 0.978 66 Q CA 0.496 56.344 55.803 0.074 0.000 0.844 66 Q CB -0.061 28.715 28.738 0.062 0.000 0.898 66 Q HN 0.304 nan 8.270 nan 0.000 0.426 67 L N 0.216 121.488 121.223 0.082 0.000 2.017 67 L HA -0.187 4.154 4.340 0.001 0.000 0.208 67 L C 2.276 179.183 176.870 0.062 0.000 1.073 67 L CA 0.970 55.840 54.840 0.050 0.000 0.745 67 L CB -0.246 41.834 42.059 0.035 0.000 0.894 67 L HN 0.145 nan 8.230 nan 0.000 0.432 68 V N 0.458 120.461 119.914 0.147 0.000 2.324 68 V HA -0.357 3.764 4.120 0.001 0.000 0.250 68 V C 2.341 178.483 176.094 0.079 0.000 1.060 68 V CA 2.102 64.489 62.300 0.145 0.000 1.042 68 V CB -0.355 31.559 31.823 0.151 0.000 0.650 68 V HN 0.361 nan 8.190 nan 0.000 0.450 69 I N -0.660 119.950 120.570 0.067 0.000 2.179 69 I HA -0.261 3.909 4.170 0.001 0.000 0.242 69 I C 2.243 178.385 176.117 0.042 0.000 1.088 69 I CA 1.629 62.958 61.300 0.049 0.000 1.357 69 I CB -0.303 37.724 38.000 0.046 0.000 1.051 69 I HN 0.243 nan 8.210 nan 0.000 0.409 70 L N -0.037 121.209 121.223 0.038 0.000 2.275 70 L HA -0.145 4.196 4.340 0.001 0.000 0.215 70 L C 2.249 179.140 176.870 0.035 0.000 1.119 70 L CA 0.855 55.712 54.840 0.028 0.000 0.790 70 L CB -0.256 41.813 42.059 0.017 0.000 0.919 70 L HN 0.279 nan 8.230 nan 0.000 0.443 71 L N -1.025 120.225 121.223 0.046 0.000 2.395 71 L HA -0.001 4.340 4.340 0.001 0.000 0.218 71 L C 1.249 178.175 176.870 0.092 0.000 1.130 71 L CA 0.000 54.889 54.840 0.082 0.000 0.826 71 L CB -0.248 41.864 42.059 0.090 0.000 0.941 71 L HN 0.165 nan 8.230 nan 0.000 0.451 72 R N 0.641 121.180 120.500 0.065 0.000 2.734 72 R HA -0.082 4.258 4.340 0.001 0.000 0.266 72 R C 1.193 177.523 176.300 0.050 0.000 1.044 72 R CA 0.127 56.262 56.100 0.058 0.000 1.128 72 R CB 0.474 30.800 30.300 0.044 0.000 1.010 72 R HN 0.162 nan 8.270 nan 0.000 0.461 73 E N 0.754 120.982 120.200 0.046 0.000 2.085 73 E HA -0.131 4.220 4.350 0.001 0.000 0.194 73 E C -0.409 176.206 176.600 0.026 0.000 0.994 73 E CA 1.262 57.683 56.400 0.035 0.000 0.801 73 E CB 0.288 30.007 29.700 0.031 0.000 0.743 73 E HN 0.446 nan 8.360 nan 0.000 0.453 74 T N 2.884 117.453 114.554 0.025 0.000 3.064 74 T HA 0.320 4.671 4.350 0.001 0.000 0.367 74 T C -2.604 172.109 174.700 0.021 0.000 1.202 74 T CA -1.306 60.806 62.100 0.019 0.000 1.133 74 T CB 1.581 70.459 68.868 0.016 0.000 1.074 74 T HN 0.020 nan 8.240 nan 0.000 0.519 75 P HA 0.120 nan 4.420 nan 0.000 0.264 75 P C -0.287 177.024 177.300 0.019 0.000 1.193 75 P CA -0.273 62.840 63.100 0.022 0.000 0.763 75 P CB 0.422 32.134 31.700 0.020 0.000 0.810 76 D N 2.625 123.038 120.400 0.021 0.000 2.352 76 D HA 0.111 4.752 4.640 0.001 0.000 0.245 76 D C 1.574 177.885 176.300 0.019 0.000 1.224 76 D CA 0.054 54.066 54.000 0.019 0.000 0.879 76 D CB 0.295 41.107 40.800 0.021 0.000 1.057 76 D HN 0.405 nan 8.370 nan 0.000 0.491 77 G N 3.342 112.151 108.800 0.015 0.000 2.442 77 G HA2 -0.325 3.636 3.960 0.001 0.000 0.219 77 G HA3 -0.325 3.636 3.960 0.001 0.000 0.219 77 G C 1.184 176.094 174.900 0.017 0.000 1.141 77 G CA 0.831 45.939 45.100 0.014 0.000 0.763 77 G HN 0.595 nan 8.290 nan 0.000 0.554 78 Q N 0.045 119.855 119.800 0.017 0.000 2.050 78 Q HA -0.025 4.316 4.340 0.001 0.000 0.202 78 Q C 2.855 178.870 176.000 0.024 0.000 0.980 78 Q CA 1.638 57.452 55.803 0.019 0.000 0.840 78 Q CB -0.320 28.428 28.738 0.017 0.000 0.898 78 Q HN 0.415 nan 8.270 nan 0.000 0.424 79 A N 0.476 123.311 122.820 0.025 0.000 1.933 79 A HA -0.178 4.143 4.320 0.001 0.000 0.218 79 A C 1.967 179.573 177.584 0.038 0.000 1.175 79 A CA 1.352 53.407 52.037 0.030 0.000 0.628 79 A CB -0.718 18.300 19.000 0.029 0.000 0.814 79 A HN 0.493 nan 8.150 nan 0.000 0.444 80 L N 0.611 121.854 121.223 0.035 0.000 2.027 80 L HA -0.160 4.181 4.340 0.001 0.000 0.206 80 L C 2.389 179.287 176.870 0.046 0.000 1.074 80 L CA 2.836 57.700 54.840 0.040 0.000 0.745 80 L CB -0.670 41.406 42.059 0.029 0.000 0.898 80 L HN 0.610 nan 8.230 nan 0.000 0.433 81 E N -0.742 119.480 120.200 0.038 0.000 2.150 81 E HA -0.220 4.131 4.350 0.001 0.000 0.193 81 E C 2.165 178.799 176.600 0.057 0.000 0.985 81 E CA 1.292 57.717 56.400 0.042 0.000 0.814 81 E CB -0.551 29.166 29.700 0.029 0.000 0.752 81 E HN 0.435 nan 8.360 nan 0.000 0.466 82 R N 0.378 120.908 120.500 0.051 0.000 2.081 82 R HA -0.045 4.296 4.340 0.001 0.000 0.235 82 R C 2.569 178.913 176.300 0.072 0.000 1.131 82 R CA 1.436 57.569 56.100 0.054 0.000 0.960 82 R CB -0.485 29.840 30.300 0.042 0.000 0.856 82 R HN 0.270 nan 8.270 nan 0.000 0.436 83 S N 0.662 116.408 115.700 0.078 0.000 2.383 83 S HA -0.152 4.318 4.470 0.001 0.000 0.227 83 S C 1.861 176.551 174.600 0.150 0.000 1.026 83 S CA 1.120 59.380 58.200 0.100 0.000 0.981 83 S CB 0.071 63.325 63.200 0.089 0.000 0.818 83 S HN 0.303 nan 8.310 nan 0.000 0.472 84 Q N 0.815 120.707 119.800 0.153 0.000 2.084 84 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 84 Q C 2.193 178.348 176.000 0.258 0.000 0.978 84 Q CA 1.419 57.366 55.803 0.240 0.000 0.844 84 Q CB -0.277 28.559 28.738 0.162 0.000 0.898 84 Q HN 0.497 nan 8.270 nan 0.000 0.426 85 N N 0.817 119.614 118.700 0.163 0.000 2.120 85 N HA -0.165 4.575 4.740 0.001 0.000 0.188 85 N C 1.134 176.719 175.510 0.125 0.000 1.024 85 N CA 1.374 54.504 53.050 0.134 0.000 0.852 85 N CB -0.045 38.494 38.487 0.086 0.000 1.003 85 N HN 0.195 nan 8.380 nan 0.000 0.424 86 D N 0.086 120.552 120.400 0.111 0.000 2.116 86 D HA -0.180 4.461 4.640 0.001 0.000 0.193 86 D C 1.737 178.078 176.300 0.069 0.000 0.998 86 D CA 0.766 54.811 54.000 0.075 0.000 0.836 86 D CB -0.712 40.129 40.800 0.068 0.000 0.951 86 D HN 0.311 nan 8.370 nan 0.000 0.449 87 F N 1.399 121.319 119.950 -0.051 0.000 2.102 87 F HA -0.163 4.364 4.527 0.001 0.000 0.298 87 F C 2.583 178.272 175.800 -0.185 0.000 1.105 87 F CA 1.414 59.306 58.000 -0.180 0.000 1.239 87 F CB 0.048 38.835 39.000 -0.355 0.000 0.991 87 F HN -0.215 nan 8.300 nan 0.000 0.474 88 R N 0.241 120.878 120.500 0.228 0.000 2.083 88 R HA -0.173 4.168 4.340 0.001 0.000 0.237 88 R C 2.469 178.804 176.300 0.057 0.000 1.137 88 R CA 1.831 58.056 56.100 0.209 0.000 0.951 88 R CB -0.211 30.254 30.300 0.275 0.000 0.851 88 R HN 0.267 nan 8.270 nan 0.000 0.434 89 R N -0.457 120.063 120.500 0.034 0.000 2.081 89 R HA -0.086 4.255 4.340 0.001 0.000 0.235 89 R C 2.299 178.568 176.300 -0.051 0.000 1.131 89 R CA 1.513 57.614 56.100 0.001 0.000 0.960 89 R CB -0.321 29.983 30.300 0.008 0.000 0.856 89 R HN 0.123 nan 8.270 nan 0.000 0.436 90 V N 1.548 121.396 119.914 -0.110 0.000 2.307 90 V HA -0.229 3.891 4.120 0.001 0.000 0.245 90 V C 2.250 178.228 176.094 -0.195 0.000 1.045 90 V CA 1.499 63.701 62.300 -0.163 0.000 1.024 90 V CB -0.483 31.201 31.823 -0.231 0.000 0.651 90 V HN 0.230 nan 8.190 nan 0.000 0.449 91 L N 0.252 121.309 121.223 -0.277 0.000 2.012 91 L HA -0.162 4.179 4.340 0.001 0.000 0.210 91 L C 2.455 179.272 176.870 -0.087 0.000 1.073 91 L CA 2.033 56.739 54.840 -0.225 0.000 0.748 91 L CB -0.834 41.088 42.059 -0.228 0.000 0.891 91 L HN 0.274 nan 8.230 nan 0.000 0.431 92 E N -0.635 119.540 120.200 -0.041 0.000 2.152 92 E HA -0.243 4.107 4.350 0.001 0.000 0.192 92 E C 2.098 178.689 176.600 -0.015 0.000 0.983 92 E CA 1.095 57.492 56.400 -0.005 0.000 0.818 92 E CB -0.166 29.547 29.700 0.021 0.000 0.758 92 E HN 0.702 nan 8.360 nan 0.000 0.467 93 Q N 0.180 119.961 119.800 -0.030 0.000 2.079 93 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 93 Q C 2.108 178.090 176.000 -0.030 0.000 0.974 93 Q CA 1.583 57.369 55.803 -0.027 0.000 0.840 93 Q CB -0.282 28.437 28.738 -0.033 0.000 0.898 93 Q HN 0.274 nan 8.270 nan 0.000 0.430 94 G N 0.809 109.579 108.800 -0.049 0.000 2.459 94 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 94 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 94 G C 1.381 176.267 174.900 -0.022 0.000 1.183 94 G CA 0.857 45.930 45.100 -0.045 0.000 0.776 94 G HN 0.305 nan 8.290 nan 0.000 0.552 95 R N 0.499 120.988 120.500 -0.018 0.000 2.105 95 R HA -0.031 4.310 4.340 0.001 0.000 0.239 95 R C 2.905 179.208 176.300 0.005 0.000 1.135 95 R CA 1.207 57.307 56.100 0.000 0.000 0.967 95 R CB -0.348 29.958 30.300 0.009 0.000 0.861 95 R HN 0.379 nan 8.270 nan 0.000 0.442 96 A N 0.916 123.736 122.820 0.001 0.000 2.067 96 A HA -0.044 4.277 4.320 0.001 0.000 0.217 96 A C 1.309 178.895 177.584 0.003 0.000 1.156 96 A CA 0.936 52.975 52.037 0.004 0.000 0.683 96 A CB 0.033 19.035 19.000 0.002 0.000 0.808 96 A HN 0.203 nan 8.150 nan 0.000 0.455 97 N N -0.771 117.930 118.700 0.001 0.000 2.236 97 N HA 0.056 4.797 4.740 0.001 0.000 0.196 97 N C -0.092 175.427 175.510 0.015 0.000 1.114 97 N CA 0.335 53.388 53.050 0.004 0.000 0.859 97 N CB 0.499 38.985 38.487 -0.001 0.000 0.982 97 N HN 0.269 nan 8.380 nan 0.000 0.493 98 T N -0.189 114.376 114.554 0.019 0.000 2.795 98 T HA 0.305 4.655 4.350 0.001 0.000 0.282 98 T C 0.827 175.541 174.700 0.024 0.000 0.980 98 T CA -0.307 61.815 62.100 0.037 0.000 1.012 98 T CB 1.670 70.567 68.868 0.048 0.000 0.936 98 T HN -0.163 nan 8.240 nan 0.000 0.457 99 V N 3.860 123.784 119.914 0.017 0.000 3.431 99 V HA 0.216 4.336 4.120 0.001 0.000 0.253 99 V C 0.900 176.984 176.094 -0.016 0.000 1.184 99 V CA 0.223 62.521 62.300 -0.004 0.000 1.104 99 V CB -0.000 31.813 31.823 -0.016 0.000 0.799 99 V HN 0.941 nan 8.190 nan 0.000 0.462 100 D N 0.401 120.789 120.400 -0.020 0.000 2.487 100 D HA -0.055 4.585 4.640 0.001 0.000 0.243 100 D C 1.250 177.549 176.300 -0.001 0.000 1.154 100 D CA 0.877 54.849 54.000 -0.048 0.000 0.876 100 D CB 1.749 42.509 40.800 -0.067 0.000 1.161 100 D HN 0.271 nan 8.370 nan 0.000 0.478 101 S N 2.930 118.623 115.700 -0.012 0.000 2.399 101 S HA -0.143 4.327 4.470 0.001 0.000 0.231 101 S C 1.784 176.397 174.600 0.020 0.000 1.022 101 S CA 1.348 59.550 58.200 0.004 0.000 0.983 101 S CB 0.046 63.245 63.200 -0.002 0.000 0.803 101 S HN 0.635 nan 8.310 nan 0.000 0.480 102 A N 0.865 123.702 122.820 0.029 0.000 1.854 102 A HA 0.002 4.323 4.320 0.001 0.000 0.214 102 A C 2.035 179.655 177.584 0.059 0.000 1.192 102 A CA 1.434 53.498 52.037 0.045 0.000 0.611 102 A CB -0.825 18.210 19.000 0.058 0.000 0.832 102 A HN 0.640 nan 8.150 nan 0.000 0.442 103 E N -0.606 119.646 120.200 0.087 0.000 2.077 103 E HA -0.305 4.046 4.350 0.001 0.000 0.193 103 E C 2.181 178.813 176.600 0.053 0.000 0.989 103 E CA 1.548 57.998 56.400 0.083 0.000 0.800 103 E CB -0.114 29.665 29.700 0.132 0.000 0.746 103 E HN 0.662 nan 8.360 nan 0.000 0.452 104 Q N 0.359 120.188 119.800 0.048 0.000 2.077 104 Q HA -0.228 4.113 4.340 0.001 0.000 0.206 104 Q C 1.896 177.916 176.000 0.032 0.000 0.989 104 Q CA 2.327 58.150 55.803 0.034 0.000 0.853 104 Q CB -0.349 28.405 28.738 0.026 0.000 0.907 104 Q HN 0.337 nan 8.270 nan 0.000 0.418 105 A N 0.162 123.002 122.820 0.033 0.000 1.877 105 A HA -0.067 4.254 4.320 0.001 0.000 0.216 105 A C 2.304 179.909 177.584 0.036 0.000 1.186 105 A CA 1.809 53.865 52.037 0.032 0.000 0.620 105 A CB -1.256 17.762 19.000 0.030 0.000 0.822 105 A HN 0.562 nan 8.150 nan 0.000 0.443 106 A N -0.277 122.565 122.820 0.037 0.000 1.902 106 A HA -0.056 4.265 4.320 0.001 0.000 0.217 106 A C 2.172 179.779 177.584 0.039 0.000 1.181 106 A CA 1.533 53.592 52.037 0.037 0.000 0.623 106 A CB -0.615 18.406 19.000 0.035 0.000 0.818 106 A HN 0.472 nan 8.150 nan 0.000 0.443 107 L N -0.641 120.602 121.223 0.032 0.000 2.141 107 L HA -0.169 4.172 4.340 0.001 0.000 0.209 107 L C 1.990 178.889 176.870 0.048 0.000 1.094 107 L CA 1.263 56.120 54.840 0.028 0.000 0.763 107 L CB -0.669 41.396 42.059 0.011 0.000 0.908 107 L HN 0.302 nan 8.230 nan 0.000 0.437 108 D N 0.229 120.657 120.400 0.046 0.000 2.117 108 D HA -0.143 4.498 4.640 0.001 0.000 0.197 108 D C 2.121 178.460 176.300 0.065 0.000 0.987 108 D CA 1.499 55.531 54.000 0.054 0.000 0.829 108 D CB -0.300 40.525 40.800 0.042 0.000 0.961 108 D HN 0.320 nan 8.370 nan 0.000 0.460 109 G N 0.394 109.230 108.800 0.060 0.000 2.408 109 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 109 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 109 G C 1.844 176.798 174.900 0.090 0.000 1.150 109 G CA 0.574 45.714 45.100 0.066 0.000 0.776 109 G HN 0.230 nan 8.290 nan 0.000 0.542 110 V N 0.713 120.687 119.914 0.100 0.000 2.343 110 V HA -0.160 3.961 4.120 0.001 0.000 0.247 110 V C 2.792 179.013 176.094 0.211 0.000 1.051 110 V CA 2.074 64.463 62.300 0.149 0.000 1.036 110 V CB -0.448 31.451 31.823 0.128 0.000 0.654 110 V HN 0.402 nan 8.190 nan 0.000 0.451 111 R N 0.151 120.759 120.500 0.179 0.000 2.083 111 R HA -0.205 4.136 4.340 0.001 0.000 0.237 111 R C 2.046 178.463 176.300 0.195 0.000 1.137 111 R CA 2.242 58.475 56.100 0.221 0.000 0.951 111 R CB -0.469 29.923 30.300 0.153 0.000 0.851 111 R HN 0.507 nan 8.270 nan 0.000 0.434 112 D N 0.386 120.864 120.400 0.129 0.000 2.104 112 D HA -0.163 4.478 4.640 0.001 0.000 0.194 112 D C 1.730 178.089 176.300 0.098 0.000 0.994 112 D CA 1.731 55.787 54.000 0.094 0.000 0.830 112 D CB -0.345 40.496 40.800 0.070 0.000 0.959 112 D HN 0.415 nan 8.370 nan 0.000 0.452 113 A N -0.164 122.727 122.820 0.118 0.000 1.969 113 A HA -0.189 4.132 4.320 0.001 0.000 0.218 113 A C 2.124 179.788 177.584 0.133 0.000 1.169 113 A CA 0.949 53.051 52.037 0.108 0.000 0.635 113 A CB -0.822 18.241 19.000 0.106 0.000 0.810 113 A HN 0.292 nan 8.150 nan 0.000 0.445 114 Y N 0.727 121.045 120.300 0.029 0.000 2.242 114 Y HA -0.087 4.464 4.550 0.001 0.000 0.291 114 Y C 1.866 177.746 175.900 -0.033 0.000 1.137 114 Y CA 1.349 59.422 58.100 -0.045 0.000 1.181 114 Y CB -0.337 38.129 38.460 0.011 0.000 0.989 114 Y HN 0.227 nan 8.280 nan 0.000 0.527 115 L N -0.324 120.859 121.223 -0.067 0.000 2.083 115 L HA -0.249 4.092 4.340 0.001 0.000 0.209 115 L C 2.470 179.270 176.870 -0.117 0.000 1.083 115 L CA 1.253 56.003 54.840 -0.150 0.000 0.752 115 L CB -0.652 41.381 42.059 -0.043 0.000 0.899 115 L HN 0.204 nan 8.230 nan 0.000 0.433 116 Q N -0.194 119.593 119.800 -0.021 0.000 2.119 116 Q HA -0.169 4.171 4.340 0.001 0.000 0.201 116 Q C 2.275 178.329 176.000 0.090 0.000 0.972 116 Q CA 1.252 57.094 55.803 0.066 0.000 0.847 116 Q CB -0.436 28.364 28.738 0.104 0.000 0.903 116 Q HN 0.390 nan 8.270 nan 0.000 0.433 117 L N 1.300 122.518 121.223 -0.007 0.000 1.989 117 L HA -0.255 4.086 4.340 0.001 0.000 0.211 117 L C 2.240 179.053 176.870 -0.094 0.000 1.071 117 L CA 1.910 56.732 54.840 -0.031 0.000 0.749 117 L CB -0.423 41.605 42.059 -0.052 0.000 0.890 117 L HN 0.184 nan 8.230 nan 0.000 0.431 118 Q N -0.800 118.850 119.800 -0.250 0.000 2.124 118 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 118 Q C 2.273 178.173 176.000 -0.166 0.000 0.977 118 Q CA 1.479 57.134 55.803 -0.246 0.000 0.850 118 Q CB -0.416 28.098 28.738 -0.373 0.000 0.901 118 Q HN 0.712 nan 8.270 nan 0.000 0.429 119 A N 0.591 123.309 122.820 -0.170 0.000 1.978 119 A HA -0.199 4.122 4.320 0.001 0.000 0.220 119 A C 1.033 178.407 177.584 -0.349 0.000 1.170 119 A CA 1.628 53.514 52.037 -0.251 0.000 0.636 119 A CB -0.510 18.315 19.000 -0.291 0.000 0.810 119 A HN 0.410 nan 8.150 nan 0.000 0.448 120 H N -1.096 117.932 119.070 -0.069 0.000 2.520 120 H HA 0.206 4.763 4.556 0.001 0.000 0.284 120 H C -0.229 175.069 175.328 -0.050 0.000 1.037 120 H CA 0.226 56.243 56.048 -0.051 0.000 1.168 120 H CB 0.226 29.962 29.762 -0.042 0.000 1.497 120 H HN 0.227 nan 8.280 nan 0.000 0.547 121 T N 4.466 119.022 114.554 0.004 0.000 2.779 121 T HA 0.127 4.477 4.350 0.001 0.000 0.296 121 T C -1.837 172.857 174.700 -0.009 0.000 0.938 121 T CA -1.124 60.972 62.100 -0.007 0.000 1.119 121 T CB 1.049 69.895 68.868 -0.036 0.000 0.891 121 T HN 0.279 nan 8.240 nan 0.000 0.526 122 P HA 0.444 nan 4.420 nan 0.000 0.281 122 P C 0.670 177.967 177.300 -0.005 0.000 1.281 122 P CA -0.678 62.420 63.100 -0.002 0.000 0.811 122 P CB 0.857 32.559 31.700 0.004 0.000 1.154 123 A N 0.537 123.353 122.820 -0.006 0.000 1.933 123 A HA 0.053 4.374 4.320 0.001 0.000 0.218 123 A C 1.027 178.612 177.584 0.001 0.000 1.175 123 A CA 1.851 53.885 52.037 -0.004 0.000 0.628 123 A CB -0.882 18.115 19.000 -0.005 0.000 0.814 123 A HN 0.618 nan 8.150 nan 0.000 0.444 124 L N -6.307 114.917 121.223 0.001 0.000 2.933 124 L HA 0.605 4.946 4.340 0.001 0.000 0.271 124 L C -0.792 176.080 176.870 0.003 0.000 1.071 124 L CA -0.713 54.131 54.840 0.005 0.000 0.938 124 L CB 1.234 43.297 42.059 0.007 0.000 1.534 124 L HN -0.106 nan 8.230 nan 0.000 0.396 125 L N 0.839 122.066 121.223 0.007 0.000 2.594 125 L HA 0.462 4.803 4.340 0.001 0.000 0.245 125 L C -0.152 176.717 176.870 -0.001 0.000 1.460 125 L CA -0.047 54.793 54.840 0.000 0.000 0.865 125 L CB 1.045 43.106 42.059 0.005 0.000 1.131 125 L HN 0.766 nan 8.230 nan 0.000 0.506 126 E N 1.865 122.061 120.200 -0.005 0.000 2.324 126 E HA 0.415 4.766 4.350 0.001 0.000 0.271 126 E C -0.249 176.336 176.600 -0.026 0.000 1.028 126 E CA -0.305 56.090 56.400 -0.007 0.000 0.890 126 E CB 1.270 30.967 29.700 -0.005 0.000 1.004 126 E HN 0.463 nan 8.360 nan 0.000 0.431 127 A N 6.429 129.229 122.820 -0.033 0.000 2.322 127 A HA 0.417 4.737 4.320 0.001 0.000 0.327 127 A C -2.312 175.249 177.584 -0.039 0.000 1.394 127 A CA -1.515 50.487 52.037 -0.058 0.000 0.921 127 A CB 0.466 19.403 19.000 -0.105 0.000 1.153 127 A HN 0.522 nan 8.150 nan 0.000 0.523 131 D N 0.642 121.062 120.400 0.033 0.000 2.359 131 D HA 0.223 4.863 4.640 0.001 0.000 0.250 131 D C 0.885 177.242 176.300 0.095 0.000 1.264 131 D CA 0.225 54.259 54.000 0.056 0.000 0.911 131 D CB 0.147 40.983 40.800 0.060 0.000 1.056 131 D HN 0.447 nan 8.370 nan 0.000 0.499 132 N N 2.442 121.192 118.700 0.082 0.000 2.084 132 N HA -0.151 4.589 4.740 0.001 0.000 0.190 132 N C 0.929 176.524 175.510 0.141 0.000 1.030 132 N CA 1.060 54.184 53.050 0.124 0.000 0.849 132 N CB 0.154 38.690 38.487 0.081 0.000 1.012 132 N HN 0.410 nan 8.380 nan 0.000 0.423 133 D N -0.423 120.031 120.400 0.091 0.000 2.116 133 D HA -0.115 4.525 4.640 0.001 0.000 0.193 133 D C 1.981 178.330 176.300 0.081 0.000 0.998 133 D CA 1.367 55.411 54.000 0.073 0.000 0.836 133 D CB -0.816 40.014 40.800 0.050 0.000 0.951 133 D HN 0.384 nan 8.370 nan 0.000 0.449 134 G N -0.142 108.715 108.800 0.095 0.000 2.418 134 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 134 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 134 G C 1.507 176.489 174.900 0.136 0.000 1.158 134 G CA 0.419 45.577 45.100 0.097 0.000 0.771 134 G HN 0.252 nan 8.290 nan 0.000 0.545 135 F N 1.961 121.936 119.950 0.041 0.000 2.134 135 F HA -0.064 4.464 4.527 0.001 0.000 0.299 135 F C 2.883 178.741 175.800 0.096 0.000 1.097 135 F CA 1.642 59.675 58.000 0.056 0.000 1.264 135 F CB -0.580 38.437 39.000 0.028 0.000 1.001 135 F HN 0.202 nan 8.300 nan 0.000 0.479 136 S N -0.255 115.438 115.700 -0.011 0.000 2.370 136 S HA -0.300 4.171 4.470 0.001 0.000 0.226 136 S C 2.223 176.796 174.600 -0.045 0.000 1.033 136 S CA 1.754 59.918 58.200 -0.060 0.000 1.011 136 S CB -0.767 62.461 63.200 0.047 0.000 0.852 136 S HN 0.688 nan 8.310 nan 0.000 0.457 137 E N 0.183 120.371 120.200 -0.020 0.000 2.072 137 E HA -0.083 4.268 4.350 0.001 0.000 0.191 137 E C 2.128 178.695 176.600 -0.054 0.000 0.985 137 E CA 0.976 57.362 56.400 -0.022 0.000 0.801 137 E CB -0.414 29.286 29.700 0.000 0.000 0.750 137 E HN 0.632 nan 8.360 nan 0.000 0.452 138 A N 0.728 123.511 122.820 -0.062 0.000 1.898 138 A HA -0.148 4.173 4.320 0.001 0.000 0.216 138 A C 1.973 179.490 177.584 -0.112 0.000 1.181 138 A CA 1.176 53.177 52.037 -0.061 0.000 0.620 138 A CB -0.857 18.143 19.000 0.000 0.000 0.819 138 A HN 0.511 nan 8.150 nan 0.000 0.442 139 F N 1.585 121.304 119.950 -0.385 0.000 2.102 139 F HA -0.204 4.324 4.527 0.001 0.000 0.298 139 F C 1.943 177.624 175.800 -0.198 0.000 1.105 139 F CA 2.035 59.813 58.000 -0.370 0.000 1.239 139 F CB -0.433 38.197 39.000 -0.616 0.000 0.991 139 F HN 0.315 nan 8.300 nan 0.000 0.474 140 N N 0.514 119.051 118.700 -0.271 0.000 2.084 140 N HA -0.109 4.632 4.740 0.001 0.000 0.190 140 N C 2.155 177.504 175.510 -0.269 0.000 1.030 140 N CA 1.825 54.700 53.050 -0.290 0.000 0.849 140 N CB -1.054 37.376 38.487 -0.095 0.000 1.012 140 N HN 0.399 nan 8.380 nan 0.000 0.423 141 G N 0.619 109.310 108.800 -0.181 0.000 2.446 141 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 141 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 141 G C 1.510 176.315 174.900 -0.159 0.000 1.168 141 G CA 1.062 46.082 45.100 -0.134 0.000 0.771 141 G HN 0.385 nan 8.290 nan 0.000 0.551 142 L N 1.440 122.545 121.223 -0.195 0.000 2.027 142 L HA 0.029 4.370 4.340 0.001 0.000 0.206 142 L C 2.937 179.666 176.870 -0.235 0.000 1.074 142 L CA 2.345 57.080 54.840 -0.175 0.000 0.745 142 L CB -0.540 41.441 42.059 -0.130 0.000 0.898 142 L HN 0.387 nan 8.230 nan 0.000 0.433 143 R N -0.473 119.770 120.500 -0.427 0.000 2.115 143 R HA -0.080 4.260 4.340 0.001 0.000 0.230 143 R C 1.953 178.108 176.300 -0.243 0.000 1.111 143 R CA 1.836 57.691 56.100 -0.410 0.000 0.976 143 R CB -1.237 28.610 30.300 -0.755 0.000 0.870 143 R HN 0.428 nan 8.270 nan 0.000 0.445 144 L N 0.219 121.311 121.223 -0.219 0.000 2.109 144 L HA 0.047 4.388 4.340 0.001 0.000 0.207 144 L C 2.671 179.484 176.870 -0.095 0.000 1.086 144 L CA 1.306 56.067 54.840 -0.132 0.000 0.760 144 L CB -0.353 41.640 42.059 -0.111 0.000 0.910 144 L HN 0.190 nan 8.230 nan 0.000 0.437 145 R N 0.031 120.473 120.500 -0.098 0.000 2.096 145 R HA -0.123 4.218 4.340 0.001 0.000 0.235 145 R C 2.295 178.561 176.300 -0.058 0.000 1.127 145 R CA 1.156 57.215 56.100 -0.067 0.000 0.968 145 R CB -0.338 29.926 30.300 -0.060 0.000 0.861 145 R HN 0.316 nan 8.270 nan 0.000 0.440 146 L N 0.561 121.742 121.223 -0.070 0.000 2.056 146 L HA -0.217 4.124 4.340 0.001 0.000 0.207 146 L C 2.852 179.697 176.870 -0.043 0.000 1.078 146 L CA 1.382 56.191 54.840 -0.051 0.000 0.749 146 L CB -0.499 41.528 42.059 -0.054 0.000 0.901 146 L HN 0.315 nan 8.230 nan 0.000 0.433 147 Q N 0.239 120.007 119.800 -0.053 0.000 2.061 147 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 147 Q C 1.598 177.580 176.000 -0.030 0.000 0.984 147 Q CA 2.124 57.904 55.803 -0.039 0.000 0.846 147 Q CB 0.053 28.763 28.738 -0.046 0.000 0.902 147 Q HN 0.437 nan 8.270 nan 0.000 0.421 148 D N 0.474 120.854 120.400 -0.034 0.000 2.144 148 D HA -0.133 4.508 4.640 0.001 0.000 0.200 148 D C 1.902 178.191 176.300 -0.018 0.000 0.978 148 D CA 0.672 54.657 54.000 -0.024 0.000 0.833 148 D CB -0.227 40.556 40.800 -0.028 0.000 0.961 148 D HN 0.260 nan 8.370 nan 0.000 0.470 149 L N 0.912 122.122 121.223 -0.020 0.000 2.012 149 L HA -0.199 4.142 4.340 0.001 0.000 0.210 149 L C 2.227 179.092 176.870 -0.009 0.000 1.073 149 L CA 1.835 56.666 54.840 -0.014 0.000 0.748 149 L CB -0.630 41.419 42.059 -0.016 0.000 0.891 149 L HN -0.023 nan 8.230 nan 0.000 0.431 150 Q N -1.007 118.787 119.800 -0.011 0.000 2.084 150 Q HA -0.272 4.068 4.340 0.001 0.000 0.202 150 Q C 2.244 178.244 176.000 0.001 0.000 0.978 150 Q CA 2.106 57.906 55.803 -0.006 0.000 0.844 150 Q CB -0.158 28.574 28.738 -0.010 0.000 0.898 150 Q HN 0.697 nan 8.270 nan 0.000 0.426 151 Q N -0.079 119.721 119.800 0.001 0.000 2.119 151 Q HA -0.162 4.179 4.340 0.001 0.000 0.201 151 Q C 2.141 178.149 176.000 0.013 0.000 0.972 151 Q CA 1.156 56.964 55.803 0.009 0.000 0.847 151 Q CB -0.068 28.672 28.738 0.003 0.000 0.903 151 Q HN 0.338 nan 8.270 nan 0.000 0.433 152 L N 0.516 121.742 121.223 0.005 0.000 2.027 152 L HA -0.086 4.255 4.340 0.001 0.000 0.206 152 L C 2.146 179.023 176.870 0.012 0.000 1.074 152 L CA 2.026 56.869 54.840 0.006 0.000 0.745 152 L CB -0.748 41.311 42.059 -0.001 0.000 0.898 152 L HN 0.098 nan 8.230 nan 0.000 0.433 153 A N -0.557 122.270 122.820 0.011 0.000 1.902 153 A HA -0.206 4.115 4.320 0.001 0.000 0.217 153 A C 2.258 179.858 177.584 0.027 0.000 1.181 153 A CA 1.976 54.021 52.037 0.014 0.000 0.623 153 A CB -1.059 17.945 19.000 0.007 0.000 0.818 153 A HN 0.491 nan 8.150 nan 0.000 0.443 154 L N -0.265 120.980 121.223 0.036 0.000 2.046 154 L HA -0.057 4.284 4.340 0.001 0.000 0.208 154 L C 2.693 179.618 176.870 0.091 0.000 1.077 154 L CA 2.154 57.036 54.840 0.071 0.000 0.747 154 L CB -0.729 41.378 42.059 0.081 0.000 0.896 154 L HN 0.345 nan 8.230 nan 0.000 0.432 155 A N -0.653 122.201 122.820 0.057 0.000 1.933 155 A HA -0.086 4.234 4.320 0.001 0.000 0.218 155 A C 2.325 179.929 177.584 0.032 0.000 1.175 155 A CA 1.551 53.611 52.037 0.038 0.000 0.628 155 A CB -1.526 17.484 19.000 0.018 0.000 0.814 155 A HN 0.533 nan 8.150 nan 0.000 0.444 156 G N 0.043 108.862 108.800 0.031 0.000 2.404 156 G HA2 -0.170 3.790 3.960 0.001 0.000 0.215 156 G HA3 -0.170 3.790 3.960 0.001 0.000 0.215 156 G C 1.529 176.451 174.900 0.037 0.000 1.174 156 G CA 1.075 46.191 45.100 0.026 0.000 0.780 156 G HN 0.473 nan 8.290 nan 0.000 0.537 157 I N 1.797 122.397 120.570 0.051 0.000 2.127 157 I HA -0.250 3.921 4.170 0.001 0.000 0.241 157 I C 3.248 179.415 176.117 0.084 0.000 1.075 157 I CA 1.753 63.092 61.300 0.065 0.000 1.334 157 I CB -0.304 37.740 38.000 0.073 0.000 1.040 157 I HN 0.350 nan 8.210 nan 0.000 0.405 158 S N 0.156 115.920 115.700 0.107 0.000 2.382 158 S HA -0.243 4.227 4.470 0.001 0.000 0.228 158 S C 1.880 176.495 174.600 0.024 0.000 1.027 158 S CA 1.449 59.693 58.200 0.073 0.000 0.991 158 S CB -0.428 62.766 63.200 -0.010 0.000 0.823 158 S HN 0.420 nan 8.310 nan 0.000 0.469 159 E N 2.159 122.371 120.200 0.021 0.000 2.072 159 E HA 0.043 4.394 4.350 0.001 0.000 0.191 159 E C 2.091 178.708 176.600 0.029 0.000 0.985 159 E CA 1.293 57.702 56.400 0.016 0.000 0.801 159 E CB -0.750 28.957 29.700 0.011 0.000 0.750 159 E HN 0.617 nan 8.360 nan 0.000 0.452 160 A N 0.635 123.475 122.820 0.033 0.000 1.898 160 A HA -0.207 4.114 4.320 0.001 0.000 0.216 160 A C 2.167 179.776 177.584 0.040 0.000 1.181 160 A CA 1.747 53.804 52.037 0.035 0.000 0.620 160 A CB -0.716 18.303 19.000 0.030 0.000 0.819 160 A HN 0.449 nan 8.150 nan 0.000 0.442 161 E N -0.490 119.735 120.200 0.043 0.000 2.077 161 E HA -0.164 4.187 4.350 0.001 0.000 0.193 161 E C 1.808 178.427 176.600 0.032 0.000 0.989 161 E CA 1.810 58.234 56.400 0.040 0.000 0.800 161 E CB -0.337 29.397 29.700 0.057 0.000 0.746 161 E HN 0.473 nan 8.360 nan 0.000 0.452 162 T N -0.212 114.362 114.554 0.034 0.000 2.777 162 T HA -0.142 4.209 4.350 0.001 0.000 0.266 162 T C 1.981 176.744 174.700 0.106 0.000 1.040 162 T CA 1.224 63.347 62.100 0.038 0.000 1.141 162 T CB -0.357 68.532 68.868 0.034 0.000 0.868 162 T HN 0.159 nan 8.240 nan 0.000 0.444 163 S N 0.998 116.769 115.700 0.118 0.000 2.382 163 S HA -0.031 4.440 4.470 0.001 0.000 0.228 163 S C 2.364 177.076 174.600 0.186 0.000 1.027 163 S CA 1.166 59.477 58.200 0.184 0.000 0.991 163 S CB -0.473 62.778 63.200 0.084 0.000 0.823 163 S HN 0.509 nan 8.310 nan 0.000 0.469 164 A N 1.656 124.528 122.820 0.086 0.000 2.019 164 A HA -0.015 4.306 4.320 0.001 0.000 0.219 164 A C 2.063 179.653 177.584 0.010 0.000 1.164 164 A CA 1.019 53.086 52.037 0.050 0.000 0.644 164 A CB -0.548 18.469 19.000 0.029 0.000 0.805 164 A HN 0.622 nan 8.150 nan 0.000 0.449 165 R N -0.527 119.938 120.500 -0.057 0.000 2.377 165 R HA -0.040 4.301 4.340 0.001 0.000 0.207 165 R C 0.040 176.137 176.300 -0.339 0.000 1.075 165 R CA 0.590 56.569 56.100 -0.201 0.000 1.035 165 R CB -0.268 29.864 30.300 -0.280 0.000 0.857 165 R HN 0.672 nan 8.270 nan 0.000 0.475 166 H N 0.000 119.071 119.070 0.001 0.000 2.539 166 H HA 0.000 4.556 4.556 0.000 0.000 0.296 166 H CA 0.000 56.048 56.048 0.000 0.000 1.023 166 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496