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 3o02_1_B DATA FIRST_RESID 47 DATA SEQUENCE SLSQAATKIH QAQQTLQSTP PISEENNDER TLARQQLTSS LNALAXXXVS DATA SEQUENCE LSAEQNENLR SAFSAPTSAL FXXXXXXXXX XXXXXXXXWD MVSQNISAIG DATA SEQUENCE DSYLGVYENV VAVYTDFYQA FSDILSKMGG WLLPGKDGNT VKLDVTSLKN DATA SEQUENCE DLNSLVNKYN QINSNTVLFP AQXXXGVKVA TEAEARQWLS ELNLPNSCLK DATA SEQUENCE SYGSGYVVTV DLTPLQKMVQ DIDGLGAPGK DSKLEMDNAK YQAWQSGFKA DATA SEQUENCE QEENMKTTLQ TLTQKYSNAN SLYDNLVKVL SSTISSSLET 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 47 S HA 0.000 nan 4.470 nan 0.000 0.327 47 S C 0.000 174.549 174.600 -0.086 0.000 1.055 47 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 47 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 48 L N 2.743 123.925 121.223 -0.068 0.000 2.046 48 L HA -0.092 4.244 4.340 -0.006 0.000 0.208 48 L C 2.503 179.348 176.870 -0.042 0.000 1.077 48 L CA 1.964 56.766 54.840 -0.063 0.000 0.747 48 L CB -0.440 41.610 42.059 -0.015 0.000 0.896 48 L HN 0.530 nan 8.230 nan 0.000 0.432 49 S N -1.238 114.446 115.700 -0.028 0.000 2.383 49 S HA -0.220 4.247 4.470 -0.006 0.000 0.227 49 S C 1.882 176.469 174.600 -0.021 0.000 1.026 49 S CA 0.794 58.983 58.200 -0.019 0.000 0.981 49 S CB -0.426 62.765 63.200 -0.014 0.000 0.818 49 S HN 0.438 nan 8.310 nan 0.000 0.472 50 Q N 1.318 121.100 119.800 -0.031 0.000 2.030 50 Q HA -0.074 4.262 4.340 -0.006 0.000 0.204 50 Q C 2.683 178.663 176.000 -0.034 0.000 0.986 50 Q CA 1.576 57.361 55.803 -0.030 0.000 0.843 50 Q CB -0.586 28.128 28.738 -0.039 0.000 0.904 50 Q HN 0.733 nan 8.270 nan 0.000 0.420 51 A N 1.157 123.939 122.820 -0.064 0.000 1.883 51 A HA -0.184 4.132 4.320 -0.006 0.000 0.217 51 A C 2.332 179.900 177.584 -0.027 0.000 1.186 51 A CA 1.835 53.825 52.037 -0.078 0.000 0.624 51 A CB -0.942 17.960 19.000 -0.164 0.000 0.822 51 A HN 0.437 nan 8.150 nan 0.000 0.444 52 A N -1.069 121.743 122.820 -0.014 0.000 1.917 52 A HA -0.154 4.162 4.320 -0.006 0.000 0.219 52 A C 2.327 179.943 177.584 0.054 0.000 1.182 52 A CA 2.556 54.606 52.037 0.023 0.000 0.633 52 A CB -1.348 17.660 19.000 0.013 0.000 0.819 52 A HN 0.466 nan 8.150 nan 0.000 0.448 53 T N -0.203 114.374 114.554 0.037 0.000 2.701 53 T HA -0.110 4.237 4.350 -0.006 0.000 0.263 53 T C 1.949 176.709 174.700 0.100 0.000 1.040 53 T CA 1.660 63.799 62.100 0.065 0.000 1.147 53 T CB -0.213 68.674 68.868 0.031 0.000 0.865 53 T HN 0.560 nan 8.240 nan 0.000 0.426 54 K N 0.650 121.084 120.400 0.057 0.000 2.063 54 K HA -0.017 4.299 4.320 -0.006 0.000 0.208 54 K C 2.219 178.859 176.600 0.067 0.000 1.048 54 K CA 1.220 57.538 56.287 0.051 0.000 0.928 54 K CB -0.373 32.139 32.500 0.021 0.000 0.713 54 K HN 0.330 nan 8.250 nan 0.000 0.442 55 I N 0.144 120.759 120.570 0.074 0.000 2.179 55 I HA -0.300 3.867 4.170 -0.006 0.000 0.242 55 I C 2.560 178.746 176.117 0.114 0.000 1.088 55 I CA 1.507 62.862 61.300 0.091 0.000 1.357 55 I CB -0.392 37.657 38.000 0.082 0.000 1.051 55 I HN 0.267 nan 8.210 nan 0.000 0.409 56 H N 0.990 120.087 119.070 0.045 0.000 2.352 56 H HA -0.205 4.347 4.556 -0.006 0.000 0.299 56 H C 2.274 177.631 175.328 0.048 0.000 1.097 56 H CA 1.968 58.043 56.048 0.046 0.000 1.311 56 H CB 0.012 29.794 29.762 0.034 0.000 1.377 56 H HN 0.326 nan 8.280 nan 0.000 0.504 57 Q N -0.152 119.646 119.800 -0.004 0.000 2.020 57 Q HA -0.122 4.214 4.340 -0.006 0.000 0.202 57 Q C 2.658 178.632 176.000 -0.043 0.000 0.982 57 Q CA 1.324 57.099 55.803 -0.047 0.000 0.838 57 Q CB -0.245 28.516 28.738 0.039 0.000 0.899 57 Q HN 0.628 nan 8.270 nan 0.000 0.423 58 A N 0.962 123.790 122.820 0.014 0.000 1.892 58 A HA -0.321 3.996 4.320 -0.006 0.000 0.218 58 A C 2.011 179.621 177.584 0.043 0.000 1.188 58 A CA 1.901 53.965 52.037 0.044 0.000 0.631 58 A CB -0.767 18.287 19.000 0.090 0.000 0.822 58 A HN 0.441 nan 8.150 nan 0.000 0.447 59 Q N -1.315 118.504 119.800 0.032 0.000 2.096 59 Q HA -0.254 4.082 4.340 -0.006 0.000 0.204 59 Q C 2.226 178.210 176.000 -0.026 0.000 0.982 59 Q CA 1.700 57.523 55.803 0.033 0.000 0.850 59 Q CB -0.131 28.623 28.738 0.027 0.000 0.901 59 Q HN 0.642 nan 8.270 nan 0.000 0.422 60 Q N -0.486 119.238 119.800 -0.126 0.000 2.084 60 Q HA -0.120 4.216 4.340 -0.006 0.000 0.202 60 Q C 2.093 178.068 176.000 -0.041 0.000 0.978 60 Q CA 1.871 57.600 55.803 -0.122 0.000 0.844 60 Q CB -0.613 27.997 28.738 -0.214 0.000 0.898 60 Q HN 0.402 nan 8.270 nan 0.000 0.426 61 T N 1.696 116.235 114.554 -0.025 0.000 2.746 61 T HA -0.073 4.274 4.350 -0.006 0.000 0.267 61 T C 1.986 176.698 174.700 0.020 0.000 1.039 61 T CA 0.913 63.014 62.100 0.001 0.000 1.142 61 T CB -0.160 68.711 68.868 0.005 0.000 0.866 61 T HN 0.176 nan 8.240 nan 0.000 0.444 62 L N 0.493 121.735 121.223 0.033 0.000 2.313 62 L HA 0.020 4.356 4.340 -0.006 0.000 0.214 62 L C 2.707 179.618 176.870 0.068 0.000 1.119 62 L CA 0.874 55.746 54.840 0.053 0.000 0.809 62 L CB -0.469 41.626 42.059 0.060 0.000 0.933 62 L HN 0.272 nan 8.230 nan 0.000 0.449 63 Q N -0.471 119.359 119.800 0.050 0.000 2.172 63 Q HA -0.118 4.218 4.340 -0.006 0.000 0.200 63 Q C 2.287 178.315 176.000 0.046 0.000 0.964 63 Q CA 1.701 57.531 55.803 0.046 0.000 0.855 63 Q CB 0.084 28.838 28.738 0.027 0.000 0.918 63 Q HN 0.557 nan 8.270 nan 0.000 0.444 64 S N -1.247 114.475 115.700 0.035 0.000 2.506 64 S HA 0.082 4.548 4.470 -0.006 0.000 0.219 64 S C 0.745 175.364 174.600 0.031 0.000 1.031 64 S CA -0.360 57.858 58.200 0.029 0.000 0.911 64 S CB 0.497 63.706 63.200 0.015 0.000 0.812 64 S HN -0.033 nan 8.310 nan 0.000 0.497 65 T N 5.735 120.310 114.554 0.035 0.000 2.753 65 T HA 0.494 4.840 4.350 -0.006 0.000 0.297 65 T C -2.861 171.853 174.700 0.023 0.000 0.981 65 T CA -1.343 60.770 62.100 0.022 0.000 0.956 65 T CB 1.380 70.257 68.868 0.015 0.000 0.936 65 T HN 0.285 nan 8.240 nan 0.000 0.463 66 P HA 0.250 nan 4.420 nan 0.000 0.275 66 P C -2.559 174.684 177.300 -0.095 0.000 1.227 66 P CA -2.029 61.051 63.100 -0.034 0.000 0.781 66 P CB 0.346 32.032 31.700 -0.024 0.000 0.906 67 P HA 0.110 nan 4.420 nan 0.000 0.220 67 P C 0.397 177.590 177.300 -0.179 0.000 1.778 67 P CA -0.125 62.825 63.100 -0.250 0.000 0.912 67 P CB -0.825 30.558 31.700 -0.528 0.000 1.861 68 I N -2.123 118.387 120.570 -0.099 0.000 4.018 68 I HA 0.270 4.436 4.170 -0.006 0.000 0.337 68 I C 0.313 176.419 176.117 -0.020 0.000 1.327 68 I CA -0.590 60.680 61.300 -0.051 0.000 1.100 68 I CB -0.329 37.652 38.000 -0.030 0.000 1.025 68 I HN -0.026 nan 8.210 nan 0.000 0.396 69 S N -1.267 114.417 115.700 -0.026 0.000 2.588 69 S HA 0.398 4.864 4.470 -0.006 0.000 0.269 69 S C 0.542 175.130 174.600 -0.020 0.000 1.157 69 S CA -0.295 57.898 58.200 -0.012 0.000 0.824 69 S CB 1.425 64.621 63.200 -0.007 0.000 1.126 69 S HN 0.247 nan 8.310 nan 0.000 0.464 70 E N 0.757 120.948 120.200 -0.016 0.000 2.085 70 E HA -0.235 4.111 4.350 -0.006 0.000 0.194 70 E C 1.264 177.853 176.600 -0.019 0.000 0.994 70 E CA 2.054 58.442 56.400 -0.021 0.000 0.801 70 E CB -0.239 29.449 29.700 -0.020 0.000 0.743 70 E HN 0.730 nan 8.360 nan 0.000 0.453 71 E N 0.433 120.624 120.200 -0.014 0.000 2.051 71 E HA -0.174 4.172 4.350 -0.006 0.000 0.192 71 E C 1.924 178.517 176.600 -0.013 0.000 0.991 71 E CA 1.500 57.893 56.400 -0.012 0.000 0.799 71 E CB -0.139 29.556 29.700 -0.008 0.000 0.748 71 E HN 0.251 nan 8.360 nan 0.000 0.449 72 N N 0.457 119.147 118.700 -0.016 0.000 2.120 72 N HA -0.101 4.635 4.740 -0.006 0.000 0.188 72 N C 1.301 176.798 175.510 -0.022 0.000 1.024 72 N CA 0.939 53.978 53.050 -0.018 0.000 0.852 72 N CB -0.243 38.229 38.487 -0.025 0.000 1.003 72 N HN 0.116 nan 8.380 nan 0.000 0.424 73 N N 0.863 119.546 118.700 -0.029 0.000 2.270 73 N HA -0.081 4.656 4.740 -0.006 0.000 0.181 73 N C 0.852 176.350 175.510 -0.021 0.000 1.016 73 N CA 0.704 53.736 53.050 -0.030 0.000 0.870 73 N CB -0.302 38.162 38.487 -0.039 0.000 0.979 73 N HN 0.237 nan 8.380 nan 0.000 0.431 74 D N 0.925 121.314 120.400 -0.018 0.000 2.123 74 D HA -0.168 4.468 4.640 -0.006 0.000 0.196 74 D C 1.758 178.054 176.300 -0.008 0.000 0.992 74 D CA 0.880 54.872 54.000 -0.013 0.000 0.833 74 D CB -0.153 40.640 40.800 -0.012 0.000 0.954 74 D HN 0.459 nan 8.370 nan 0.000 0.455 75 E N 0.428 120.624 120.200 -0.007 0.000 2.077 75 E HA -0.167 4.179 4.350 -0.006 0.000 0.193 75 E C 2.111 178.711 176.600 -0.001 0.000 0.989 75 E CA 0.775 57.174 56.400 -0.002 0.000 0.800 75 E CB 0.192 29.891 29.700 -0.001 0.000 0.746 75 E HN 0.166 nan 8.360 nan 0.000 0.452 76 R N -0.372 120.125 120.500 -0.005 0.000 2.073 76 R HA -0.073 4.263 4.340 -0.006 0.000 0.234 76 R C 2.509 178.798 176.300 -0.018 0.000 1.134 76 R CA 1.782 57.877 56.100 -0.009 0.000 0.952 76 R CB -0.462 29.834 30.300 -0.005 0.000 0.850 76 R HN 0.153 nan 8.270 nan 0.000 0.433 77 T N 1.771 116.317 114.554 -0.013 0.000 2.746 77 T HA -0.081 4.266 4.350 -0.006 0.000 0.267 77 T C 1.881 176.586 174.700 0.007 0.000 1.039 77 T CA 1.054 63.150 62.100 -0.007 0.000 1.142 77 T CB -0.138 68.727 68.868 -0.004 0.000 0.866 77 T HN 0.122 nan 8.240 nan 0.000 0.444 78 L N 0.750 121.977 121.223 0.007 0.000 2.046 78 L HA -0.109 4.228 4.340 -0.006 0.000 0.208 78 L C 3.099 179.983 176.870 0.023 0.000 1.077 78 L CA 1.241 56.090 54.840 0.015 0.000 0.747 78 L CB -0.815 41.250 42.059 0.010 0.000 0.896 78 L HN 0.244 nan 8.230 nan 0.000 0.432 79 A N 0.299 123.132 122.820 0.022 0.000 1.892 79 A HA -0.250 4.066 4.320 -0.006 0.000 0.218 79 A C 2.404 180.026 177.584 0.062 0.000 1.188 79 A CA 1.813 53.871 52.037 0.036 0.000 0.631 79 A CB -0.557 18.460 19.000 0.029 0.000 0.822 79 A HN 0.343 nan 8.150 nan 0.000 0.447 80 R N -0.850 119.683 120.500 0.054 0.000 2.092 80 R HA -0.136 4.200 4.340 -0.006 0.000 0.231 80 R C 2.471 178.836 176.300 0.107 0.000 1.119 80 R CA 1.562 57.726 56.100 0.105 0.000 0.970 80 R CB -0.322 30.008 30.300 0.050 0.000 0.864 80 R HN 0.714 nan 8.270 nan 0.000 0.440 81 Q N 0.332 120.173 119.800 0.068 0.000 2.084 81 Q HA -0.218 4.118 4.340 -0.006 0.000 0.202 81 Q C 2.183 178.213 176.000 0.050 0.000 0.978 81 Q CA 1.351 57.188 55.803 0.057 0.000 0.844 81 Q CB -0.053 28.708 28.738 0.039 0.000 0.898 81 Q HN 0.383 nan 8.270 nan 0.000 0.426 82 Q N 0.837 120.665 119.800 0.047 0.000 2.061 82 Q HA -0.209 4.127 4.340 -0.006 0.000 0.204 82 Q C 2.131 178.158 176.000 0.045 0.000 0.984 82 Q CA 1.296 57.123 55.803 0.039 0.000 0.846 82 Q CB -0.155 28.605 28.738 0.037 0.000 0.902 82 Q HN 0.449 nan 8.270 nan 0.000 0.421 83 L N 0.450 121.718 121.223 0.074 0.000 2.017 83 L HA -0.177 4.159 4.340 -0.006 0.000 0.208 83 L C 2.534 179.441 176.870 0.062 0.000 1.073 83 L CA 2.073 56.963 54.840 0.084 0.000 0.745 83 L CB -0.616 41.534 42.059 0.153 0.000 0.894 83 L HN 0.472 nan 8.230 nan 0.000 0.432 84 T N -3.136 111.466 114.554 0.081 0.000 2.833 84 T HA -0.166 4.180 4.350 -0.006 0.000 0.269 84 T C 1.994 176.707 174.700 0.022 0.000 1.054 84 T CA 1.292 63.428 62.100 0.060 0.000 1.135 84 T CB -0.807 68.112 68.868 0.085 0.000 0.869 84 T HN 0.597 nan 8.240 nan 0.000 0.466 85 S N 2.329 118.039 115.700 0.018 0.000 2.402 85 S HA -0.130 4.337 4.470 -0.006 0.000 0.229 85 S C 2.366 176.946 174.600 -0.033 0.000 1.021 85 S CA 1.203 59.401 58.200 -0.003 0.000 0.974 85 S CB -0.947 62.256 63.200 0.004 0.000 0.800 85 S HN 0.785 nan 8.310 nan 0.000 0.484 86 S N 2.362 118.038 115.700 -0.039 0.000 2.383 86 S HA 0.072 4.538 4.470 -0.006 0.000 0.227 86 S C 1.897 176.402 174.600 -0.159 0.000 1.026 86 S CA 0.907 59.055 58.200 -0.085 0.000 0.981 86 S CB -0.891 62.270 63.200 -0.064 0.000 0.818 86 S HN 0.553 nan 8.310 nan 0.000 0.472 87 L N 1.322 122.471 121.223 -0.123 0.000 2.156 87 L HA 0.000 4.337 4.340 -0.006 0.000 0.208 87 L C 2.297 179.089 176.870 -0.130 0.000 1.095 87 L CA 0.899 55.644 54.840 -0.158 0.000 0.770 87 L CB -0.698 41.340 42.059 -0.035 0.000 0.914 87 L HN 0.316 nan 8.230 nan 0.000 0.439 88 N N 0.480 119.136 118.700 -0.073 0.000 2.270 88 N HA -0.081 4.656 4.740 -0.006 0.000 0.181 88 N C 1.908 177.370 175.510 -0.080 0.000 1.016 88 N CA 1.330 54.352 53.050 -0.047 0.000 0.870 88 N CB -0.184 38.294 38.487 -0.015 0.000 0.979 88 N HN 0.258 nan 8.380 nan 0.000 0.431 89 A N 1.143 123.897 122.820 -0.110 0.000 1.930 89 A HA -0.001 4.315 4.320 -0.006 0.000 0.217 89 A C 2.309 179.779 177.584 -0.190 0.000 1.175 89 A CA 0.771 52.736 52.037 -0.121 0.000 0.627 89 A CB -0.618 18.318 19.000 -0.107 0.000 0.815 89 A HN 0.181 nan 8.150 nan 0.000 0.443 90 L N -0.595 120.427 121.223 -0.335 0.000 2.056 90 L HA -0.044 4.293 4.340 -0.006 0.000 0.207 90 L C 2.070 178.675 176.870 -0.442 0.000 1.078 90 L CA 0.353 54.855 54.840 -0.563 0.000 0.749 90 L CB -0.845 40.494 42.059 -1.199 0.000 0.901 90 L HN 0.455 nan 8.230 nan 0.000 0.433 96 S N 5.805 121.623 115.700 0.196 0.000 2.664 96 S HA 0.967 5.433 4.470 -0.006 0.000 0.304 96 S C -0.749 173.902 174.600 0.085 0.000 1.099 96 S CA -0.775 57.502 58.200 0.127 0.000 1.003 96 S CB 2.360 65.597 63.200 0.061 0.000 1.092 96 S HN 0.542 nan 8.310 nan 0.000 0.525 97 L N 1.309 122.522 121.223 -0.017 0.000 2.279 97 L HA 0.615 4.951 4.340 -0.006 0.000 0.262 97 L C 0.497 177.338 176.870 -0.049 0.000 1.019 97 L CA -1.062 53.748 54.840 -0.049 0.000 0.823 97 L CB 2.231 44.182 42.059 -0.179 0.000 1.358 97 L HN 0.974 nan 8.230 nan 0.000 0.432 98 S N -0.073 115.603 115.700 -0.040 0.000 2.614 98 S HA 0.321 4.787 4.470 -0.006 0.000 0.265 98 S C 0.994 175.563 174.600 -0.052 0.000 1.303 98 S CA -0.001 58.178 58.200 -0.034 0.000 1.000 98 S CB 1.480 64.667 63.200 -0.021 0.000 0.935 98 S HN 0.714 nan 8.310 nan 0.000 0.551 99 A N 0.683 123.479 122.820 -0.041 0.000 1.940 99 A HA -0.109 4.207 4.320 -0.006 0.000 0.219 99 A C 2.141 179.697 177.584 -0.047 0.000 1.176 99 A CA 1.767 53.777 52.037 -0.045 0.000 0.631 99 A CB -1.168 17.812 19.000 -0.033 0.000 0.814 99 A HN 1.015 nan 8.150 nan 0.000 0.446 100 E N -0.452 119.726 120.200 -0.038 0.000 2.072 100 E HA -0.237 4.110 4.350 -0.006 0.000 0.191 100 E C 2.173 178.748 176.600 -0.043 0.000 0.985 100 E CA 1.278 57.658 56.400 -0.034 0.000 0.801 100 E CB -0.136 29.550 29.700 -0.024 0.000 0.750 100 E HN 0.772 nan 8.360 nan 0.000 0.452 101 Q N 0.067 119.835 119.800 -0.053 0.000 2.050 101 Q HA -0.156 4.180 4.340 -0.006 0.000 0.202 101 Q C 2.097 178.027 176.000 -0.116 0.000 0.980 101 Q CA 1.390 57.149 55.803 -0.075 0.000 0.840 101 Q CB -0.071 28.617 28.738 -0.082 0.000 0.898 101 Q HN 0.245 nan 8.270 nan 0.000 0.424 102 N N 0.847 119.467 118.700 -0.132 0.000 2.104 102 N HA -0.183 4.553 4.740 -0.006 0.000 0.190 102 N C 1.506 176.958 175.510 -0.096 0.000 1.024 102 N CA 1.340 54.299 53.050 -0.151 0.000 0.853 102 N CB -0.151 38.256 38.487 -0.133 0.000 1.008 102 N HN 0.336 nan 8.380 nan 0.000 0.424 103 E N 0.381 120.541 120.200 -0.067 0.000 2.051 103 E HA -0.097 4.249 4.350 -0.006 0.000 0.192 103 E C 1.545 178.125 176.600 -0.034 0.000 0.991 103 E CA 0.768 57.141 56.400 -0.045 0.000 0.799 103 E CB -0.051 29.626 29.700 -0.038 0.000 0.748 103 E HN 0.325 nan 8.360 nan 0.000 0.449 104 N N 0.768 119.449 118.700 -0.032 0.000 2.069 104 N HA -0.163 4.573 4.740 -0.006 0.000 0.191 104 N C 1.903 177.424 175.510 0.018 0.000 1.031 104 N CA 1.022 54.063 53.050 -0.015 0.000 0.852 104 N CB -0.327 38.152 38.487 -0.013 0.000 1.018 104 N HN 0.137 nan 8.380 nan 0.000 0.423 105 L N 0.572 121.809 121.223 0.023 0.000 2.056 105 L HA -0.059 4.278 4.340 -0.006 0.000 0.207 105 L C 2.418 179.373 176.870 0.142 0.000 1.078 105 L CA 0.955 55.868 54.840 0.122 0.000 0.749 105 L CB -0.256 41.769 42.059 -0.057 0.000 0.901 105 L HN 0.117 nan 8.230 nan 0.000 0.433 106 R N -0.752 119.765 120.500 0.029 0.000 2.105 106 R HA -0.165 4.171 4.340 -0.006 0.000 0.239 106 R C 2.622 178.936 176.300 0.025 0.000 1.135 106 R CA 1.597 57.711 56.100 0.024 0.000 0.967 106 R CB -0.429 29.861 30.300 -0.016 0.000 0.861 106 R HN 0.243 nan 8.270 nan 0.000 0.442 107 S N 0.199 115.899 115.700 0.001 0.000 2.345 107 S HA -0.091 4.376 4.470 -0.006 0.000 0.220 107 S C 2.029 176.587 174.600 -0.070 0.000 1.031 107 S CA 1.183 59.363 58.200 -0.034 0.000 0.996 107 S CB -0.092 63.083 63.200 -0.041 0.000 0.882 107 S HN 0.437 nan 8.310 nan 0.000 0.445 108 A N 0.116 122.885 122.820 -0.086 0.000 1.930 108 A HA 0.193 4.510 4.320 -0.006 0.000 0.217 108 A C 1.064 178.403 177.584 -0.410 0.000 1.175 108 A CA 0.785 52.664 52.037 -0.263 0.000 0.627 108 A CB -0.616 18.180 19.000 -0.340 0.000 0.815 108 A HN 0.564 nan 8.150 nan 0.000 0.443 109 F N 1.600 121.507 119.950 -0.073 0.000 2.954 109 F HA 0.233 4.757 4.527 -0.006 0.000 0.300 109 F C 0.784 176.540 175.800 -0.074 0.000 1.206 109 F CA -0.031 57.928 58.000 -0.068 0.000 1.345 109 F CB 0.029 39.000 39.000 -0.048 0.000 1.206 109 F HN 0.108 nan 8.300 nan 0.000 0.537 110 S N 0.199 115.880 115.700 -0.032 0.000 2.537 110 S HA 0.944 5.411 4.470 -0.006 0.000 0.301 110 S C -0.389 174.117 174.600 -0.157 0.000 1.092 110 S CA -0.740 57.421 58.200 -0.064 0.000 1.048 110 S CB 2.380 65.536 63.200 -0.074 0.000 1.053 110 S HN 0.283 nan 8.310 nan 0.000 0.501 111 A N 1.754 124.467 122.820 -0.178 0.000 2.594 111 A HA 0.853 5.169 4.320 -0.006 0.000 0.295 111 A C -3.084 174.340 177.584 -0.266 0.000 1.071 111 A CA -1.494 50.328 52.037 -0.360 0.000 0.685 111 A CB -0.045 18.687 19.000 -0.447 0.000 1.285 111 A HN 0.672 nan 8.150 nan 0.000 0.405 112 P HA 0.394 nan 4.420 nan 0.000 0.272 112 P C -0.368 176.928 177.300 -0.007 0.000 1.230 112 P CA 0.029 63.049 63.100 -0.134 0.000 0.788 112 P CB 0.379 32.012 31.700 -0.112 0.000 0.949 113 T N 1.930 116.496 114.554 0.020 0.000 2.863 113 T HA 0.442 4.788 4.350 -0.006 0.000 0.299 113 T C -0.305 174.438 174.700 0.071 0.000 0.973 113 T CA -0.035 62.100 62.100 0.058 0.000 0.994 113 T CB -0.502 68.387 68.868 0.034 0.000 0.961 113 T HN 0.402 nan 8.240 nan 0.000 0.552 114 S N 1.054 116.825 115.700 0.118 0.000 2.643 114 S HA 0.628 5.094 4.470 -0.006 0.000 0.270 114 S C 1.420 176.058 174.600 0.062 0.000 1.166 114 S CA -0.615 57.625 58.200 0.067 0.000 0.815 114 S CB 1.055 64.279 63.200 0.041 0.000 1.139 114 S HN 0.501 nan 8.310 nan 0.000 0.472 115 A N 0.460 123.279 122.820 -0.001 0.000 1.986 115 A HA -0.030 4.286 4.320 -0.006 0.000 0.220 115 A C 1.710 179.318 177.584 0.041 0.000 1.171 115 A CA 1.436 53.499 52.037 0.044 0.000 0.640 115 A CB -1.057 17.945 19.000 0.004 0.000 0.811 115 A HN 0.708 nan 8.150 nan 0.000 0.451 116 L N -2.512 118.567 121.223 -0.239 0.000 2.201 116 L HA 0.018 4.354 4.340 -0.006 0.000 0.212 116 L C 0.513 177.049 176.870 -0.558 0.000 1.105 116 L CA 0.545 55.084 54.840 -0.503 0.000 0.775 116 L CB -0.464 40.964 42.059 -1.052 0.000 0.913 116 L HN 0.350 nan 8.230 nan 0.000 0.440 136 D N 1.307 121.802 120.400 0.159 0.000 2.162 136 D HA -0.085 4.551 4.640 -0.006 0.000 0.203 136 D C 1.990 178.311 176.300 0.036 0.000 0.967 136 D CA 2.069 56.120 54.000 0.084 0.000 0.840 136 D CB 0.044 40.885 40.800 0.068 0.000 0.972 136 D HN 0.209 nan 8.370 nan 0.000 0.482 137 M N -0.060 119.544 119.600 0.006 0.000 2.175 137 M HA -0.076 4.400 4.480 -0.006 0.000 0.264 137 M C 1.906 178.175 176.300 -0.052 0.000 1.063 137 M CA 1.394 56.688 55.300 -0.011 0.000 1.119 137 M CB -0.881 31.709 32.600 -0.017 0.000 1.377 137 M HN -0.241 nan 8.290 nan 0.000 0.415 138 V N 0.337 120.165 119.914 -0.144 0.000 2.295 138 V HA -0.243 3.874 4.120 -0.006 0.000 0.246 138 V C 2.772 178.718 176.094 -0.248 0.000 1.049 138 V CA 2.155 64.211 62.300 -0.407 0.000 1.024 138 V CB -1.295 30.188 31.823 -0.567 0.000 0.648 138 V HN 0.793 nan 8.190 nan 0.000 0.447 139 S N -0.704 114.951 115.700 -0.076 0.000 2.353 139 S HA -0.350 4.116 4.470 -0.006 0.000 0.222 139 S C 2.146 176.772 174.600 0.043 0.000 1.035 139 S CA 2.436 60.636 58.200 -0.001 0.000 1.025 139 S CB -0.329 62.891 63.200 0.034 0.000 0.902 139 S HN 0.715 nan 8.310 nan 0.000 0.440 140 Q N 0.472 120.300 119.800 0.046 0.000 2.061 140 Q HA -0.181 4.155 4.340 -0.006 0.000 0.204 140 Q C 1.759 177.826 176.000 0.111 0.000 0.984 140 Q CA 2.203 58.051 55.803 0.076 0.000 0.846 140 Q CB -0.292 28.483 28.738 0.062 0.000 0.902 140 Q HN 0.571 nan 8.270 nan 0.000 0.421 141 N N 0.404 119.169 118.700 0.108 0.000 2.171 141 N HA -0.079 4.658 4.740 -0.006 0.000 0.184 141 N C 1.648 177.305 175.510 0.245 0.000 1.021 141 N CA 1.202 54.354 53.050 0.170 0.000 0.854 141 N CB -0.209 38.388 38.487 0.184 0.000 0.994 141 N HN 0.305 nan 8.380 nan 0.000 0.426 142 I N 0.135 120.848 120.570 0.238 0.000 2.394 142 I HA -0.209 3.958 4.170 -0.006 0.000 0.251 142 I C 1.562 177.882 176.117 0.337 0.000 1.136 142 I CA 0.798 62.279 61.300 0.302 0.000 1.425 142 I CB 0.034 38.170 38.000 0.226 0.000 1.079 142 I HN 0.048 nan 8.210 nan 0.000 0.425 143 S N 0.719 116.566 115.700 0.245 0.000 2.370 143 S HA -0.188 4.278 4.470 -0.006 0.000 0.226 143 S C 2.123 176.876 174.600 0.255 0.000 1.033 143 S CA 1.374 59.713 58.200 0.232 0.000 1.011 143 S CB -0.301 62.994 63.200 0.159 0.000 0.852 143 S HN 0.638 nan 8.310 nan 0.000 0.457 144 A N 1.256 124.230 122.820 0.257 0.000 1.873 144 A HA -0.029 4.287 4.320 -0.006 0.000 0.215 144 A C 2.068 179.886 177.584 0.391 0.000 1.186 144 A CA 1.216 53.425 52.037 0.286 0.000 0.616 144 A CB -0.688 18.470 19.000 0.262 0.000 0.823 144 A HN 0.483 nan 8.150 nan 0.000 0.442 145 I N -0.293 120.550 120.570 0.455 0.000 2.226 145 I HA -0.198 3.969 4.170 -0.006 0.000 0.245 145 I C 2.693 179.140 176.117 0.550 0.000 1.100 145 I CA 1.186 62.846 61.300 0.600 0.000 1.374 145 I CB -0.552 37.758 38.000 0.517 0.000 1.057 145 I HN 0.399 nan 8.210 nan 0.000 0.413 146 G N 0.183 109.278 108.800 0.493 0.000 2.404 146 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.215 146 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.215 146 G C 1.284 176.285 174.900 0.170 0.000 1.174 146 G CA 0.984 46.250 45.100 0.278 0.000 0.780 146 G HN 0.290 nan 8.290 nan 0.000 0.537 147 D N 0.081 120.603 120.400 0.203 0.000 2.259 147 D HA 0.051 4.688 4.640 -0.006 0.000 0.216 147 D C 2.696 179.098 176.300 0.170 0.000 0.961 147 D CA 0.717 54.805 54.000 0.147 0.000 0.878 147 D CB -0.016 40.860 40.800 0.126 0.000 1.009 147 D HN 0.225 nan 8.370 nan 0.000 0.490 148 S N -0.490 115.355 115.700 0.242 0.000 2.470 148 S HA -0.024 4.443 4.470 -0.006 0.000 0.225 148 S C 1.256 176.079 174.600 0.372 0.000 1.006 148 S CA 0.234 58.600 58.200 0.277 0.000 0.934 148 S CB 0.490 63.858 63.200 0.280 0.000 0.778 148 S HN 0.278 nan 8.310 nan 0.000 0.517 149 Y N 0.677 121.107 120.300 0.217 0.000 2.808 149 Y HA 0.348 4.895 4.550 -0.006 0.000 0.244 149 Y C 1.699 177.817 175.900 0.362 0.000 1.033 149 Y CA -0.025 58.234 58.100 0.265 0.000 1.415 149 Y CB -0.826 37.692 38.460 0.098 0.000 1.420 149 Y HN 0.089 nan 8.280 nan 0.000 0.484 150 L N 0.936 122.324 121.223 0.275 0.000 2.012 150 L HA 0.020 4.356 4.340 -0.006 0.000 0.210 150 L C 2.261 179.206 176.870 0.126 0.000 1.073 150 L CA 2.578 57.508 54.840 0.150 0.000 0.748 150 L CB -1.335 40.785 42.059 0.102 0.000 0.891 150 L HN 0.428 nan 8.230 nan 0.000 0.431 151 G N -1.151 107.700 108.800 0.086 0.000 2.469 151 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.220 151 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.220 151 G C 1.537 176.419 174.900 -0.030 0.000 1.136 151 G CA 1.156 46.274 45.100 0.030 0.000 0.759 151 G HN 0.361 nan 8.290 nan 0.000 0.562 152 V N -0.440 119.415 119.914 -0.099 0.000 2.307 152 V HA -0.140 3.976 4.120 -0.006 0.000 0.245 152 V C 2.356 178.263 176.094 -0.312 0.000 1.045 152 V CA 1.401 63.496 62.300 -0.341 0.000 1.024 152 V CB -0.681 30.644 31.823 -0.830 0.000 0.651 152 V HN 0.389 nan 8.190 nan 0.000 0.449 153 Y N 1.068 121.275 120.300 -0.156 0.000 2.207 153 Y HA -0.248 4.299 4.550 -0.006 0.000 0.287 153 Y C 2.536 178.448 175.900 0.021 0.000 1.156 153 Y CA 1.916 60.005 58.100 -0.018 0.000 1.182 153 Y CB -0.369 38.116 38.460 0.042 0.000 0.979 153 Y HN 0.395 nan 8.280 nan 0.000 0.521 154 E N -0.655 119.640 120.200 0.158 0.000 2.077 154 E HA -0.234 4.112 4.350 -0.006 0.000 0.193 154 E C 1.952 178.517 176.600 -0.059 0.000 0.989 154 E CA 1.222 57.611 56.400 -0.019 0.000 0.800 154 E CB -0.281 29.418 29.700 -0.003 0.000 0.746 154 E HN 0.387 nan 8.360 nan 0.000 0.452 155 N N 0.450 119.119 118.700 -0.053 0.000 2.120 155 N HA -0.151 4.585 4.740 -0.006 0.000 0.188 155 N C 1.678 177.167 175.510 -0.035 0.000 1.024 155 N CA 0.977 53.989 53.050 -0.064 0.000 0.852 155 N CB -0.057 38.367 38.487 -0.105 0.000 1.003 155 N HN -0.054 nan 8.380 nan 0.000 0.424 156 V N -0.220 119.673 119.914 -0.035 0.000 2.287 156 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 156 V C 2.291 178.454 176.094 0.116 0.000 1.053 156 V CA 1.578 63.902 62.300 0.040 0.000 1.027 156 V CB -0.557 31.275 31.823 0.015 0.000 0.646 156 V HN 0.205 nan 8.190 nan 0.000 0.447 157 V N 0.104 120.054 119.914 0.060 0.000 2.343 157 V HA -0.249 3.867 4.120 -0.006 0.000 0.247 157 V C 2.668 178.786 176.094 0.040 0.000 1.051 157 V CA 1.996 64.312 62.300 0.027 0.000 1.036 157 V CB -1.127 30.606 31.823 -0.150 0.000 0.654 157 V HN 0.567 nan 8.190 nan 0.000 0.451 158 A N -0.176 122.642 122.820 -0.002 0.000 1.877 158 A HA -0.160 4.156 4.320 -0.006 0.000 0.216 158 A C 2.395 180.023 177.584 0.074 0.000 1.186 158 A CA 2.110 54.157 52.037 0.016 0.000 0.620 158 A CB -0.730 18.261 19.000 -0.015 0.000 0.822 158 A HN 0.328 nan 8.150 nan 0.000 0.443 159 V N -1.837 118.125 119.914 0.080 0.000 2.343 159 V HA -0.269 3.848 4.120 -0.006 0.000 0.247 159 V C 2.364 178.541 176.094 0.138 0.000 1.051 159 V CA 2.099 64.461 62.300 0.104 0.000 1.036 159 V CB -0.928 30.929 31.823 0.056 0.000 0.654 159 V HN 0.652 nan 8.190 nan 0.000 0.451 160 Y N 1.215 121.576 120.300 0.101 0.000 2.314 160 Y HA -0.180 4.367 4.550 -0.006 0.000 0.293 160 Y C 2.892 178.918 175.900 0.210 0.000 1.129 160 Y CA 1.698 59.894 58.100 0.158 0.000 1.201 160 Y CB -0.421 38.100 38.460 0.102 0.000 0.999 160 Y HN 0.476 nan 8.280 nan 0.000 0.541 161 T N -2.819 111.906 114.554 0.284 0.000 2.777 161 T HA -0.159 4.187 4.350 -0.006 0.000 0.266 161 T C 1.584 176.403 174.700 0.198 0.000 1.040 161 T CA 1.733 63.963 62.100 0.217 0.000 1.141 161 T CB -0.358 68.582 68.868 0.120 0.000 0.868 161 T HN 0.119 nan 8.240 nan 0.000 0.444 162 D N 0.355 120.861 120.400 0.176 0.000 2.144 162 D HA 0.037 4.673 4.640 -0.006 0.000 0.200 162 D C 1.560 177.975 176.300 0.191 0.000 0.978 162 D CA 0.565 54.668 54.000 0.170 0.000 0.833 162 D CB -0.555 40.348 40.800 0.171 0.000 0.961 162 D HN 0.448 nan 8.370 nan 0.000 0.470 163 F N 0.433 120.374 119.950 -0.014 0.000 2.095 163 F HA -0.253 4.271 4.527 -0.006 0.000 0.298 163 F C 2.193 177.933 175.800 -0.101 0.000 1.104 163 F CA 1.228 59.030 58.000 -0.331 0.000 1.232 163 F CB -0.684 37.841 39.000 -0.792 0.000 0.987 163 F HN -0.051 nan 8.300 nan 0.000 0.475 164 Y N 0.786 120.970 120.300 -0.192 0.000 2.293 164 Y HA -0.191 4.356 4.550 -0.006 0.000 0.291 164 Y C 2.666 178.533 175.900 -0.056 0.000 1.137 164 Y CA 1.918 59.918 58.100 -0.167 0.000 1.202 164 Y CB -0.662 37.838 38.460 0.066 0.000 0.990 164 Y HN 0.274 nan 8.280 nan 0.000 0.537 165 Q N 0.493 120.321 119.800 0.047 0.000 2.061 165 Q HA -0.197 4.140 4.340 -0.006 0.000 0.204 165 Q C 2.338 178.290 176.000 -0.079 0.000 0.984 165 Q CA 2.249 58.054 55.803 0.004 0.000 0.846 165 Q CB -0.732 28.039 28.738 0.055 0.000 0.902 165 Q HN 0.475 nan 8.270 nan 0.000 0.421 166 A N -0.269 122.514 122.820 -0.061 0.000 1.908 166 A HA -0.183 4.133 4.320 -0.006 0.000 0.218 166 A C 2.021 179.542 177.584 -0.105 0.000 1.181 166 A CA 1.582 53.597 52.037 -0.037 0.000 0.627 166 A CB -1.105 17.946 19.000 0.084 0.000 0.818 166 A HN 0.593 nan 8.150 nan 0.000 0.445 167 F N 1.421 121.102 119.950 -0.449 0.000 2.102 167 F HA -0.140 4.384 4.527 -0.006 0.000 0.298 167 F C 2.523 178.112 175.800 -0.351 0.000 1.105 167 F CA 1.747 59.460 58.000 -0.478 0.000 1.239 167 F CB -0.664 37.832 39.000 -0.839 0.000 0.991 167 F HN 0.192 nan 8.300 nan 0.000 0.474 168 S N 0.311 115.662 115.700 -0.582 0.000 2.383 168 S HA -0.208 4.258 4.470 -0.006 0.000 0.229 168 S C 1.575 175.979 174.600 -0.327 0.000 1.030 168 S CA 1.446 59.355 58.200 -0.484 0.000 1.002 168 S CB -0.509 62.554 63.200 -0.227 0.000 0.829 168 S HN 0.464 nan 8.310 nan 0.000 0.467 169 D N 1.395 121.660 120.400 -0.226 0.000 2.144 169 D HA -0.035 4.602 4.640 -0.006 0.000 0.199 169 D C 1.795 177.996 176.300 -0.164 0.000 0.984 169 D CA 0.794 54.702 54.000 -0.153 0.000 0.834 169 D CB -0.351 40.400 40.800 -0.081 0.000 0.955 169 D HN 0.390 nan 8.370 nan 0.000 0.465 170 I N 0.609 121.081 120.570 -0.163 0.000 2.179 170 I HA -0.235 3.931 4.170 -0.006 0.000 0.242 170 I C 2.411 178.430 176.117 -0.162 0.000 1.088 170 I CA 0.710 61.967 61.300 -0.071 0.000 1.357 170 I CB -0.260 37.785 38.000 0.074 0.000 1.051 170 I HN -0.034 nan 8.210 nan 0.000 0.409 171 L N 0.650 121.663 121.223 -0.349 0.000 2.127 171 L HA -0.216 4.120 4.340 -0.006 0.000 0.211 171 L C 2.743 179.485 176.870 -0.214 0.000 1.089 171 L CA 1.700 56.376 54.840 -0.273 0.000 0.757 171 L CB -0.813 41.022 42.059 -0.375 0.000 0.899 171 L HN 0.409 nan 8.230 nan 0.000 0.434 172 S N -0.503 115.059 115.700 -0.230 0.000 2.474 172 S HA -0.152 4.314 4.470 -0.006 0.000 0.235 172 S C 1.703 176.130 174.600 -0.287 0.000 0.997 172 S CA 0.769 58.844 58.200 -0.208 0.000 0.949 172 S CB -0.207 62.889 63.200 -0.173 0.000 0.766 172 S HN 0.450 nan 8.310 nan 0.000 0.517 173 K N 0.144 120.285 120.400 -0.431 0.000 2.393 173 K HA 0.335 4.651 4.320 -0.006 0.000 0.193 173 K C 1.773 177.863 176.600 -0.849 0.000 1.026 173 K CA 0.175 55.987 56.287 -0.791 0.000 1.064 173 K CB -0.107 31.623 32.500 -1.283 0.000 0.833 173 K HN 0.412 nan 8.250 nan 0.000 0.521 174 M N 0.068 119.443 119.600 -0.376 0.000 2.175 174 M HA -0.069 4.407 4.480 -0.006 0.000 0.264 174 M C 2.229 178.512 176.300 -0.027 0.000 1.063 174 M CA 1.581 56.853 55.300 -0.047 0.000 1.119 174 M CB -0.483 32.142 32.600 0.041 0.000 1.377 174 M HN 0.323 nan 8.290 nan 0.000 0.415 175 G N 0.420 109.160 108.800 -0.101 0.000 2.476 175 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.218 175 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.218 175 G C 1.497 176.351 174.900 -0.077 0.000 1.164 175 G CA 1.081 46.142 45.100 -0.066 0.000 0.768 175 G HN 0.564 nan 8.290 nan 0.000 0.560 176 G N -0.836 107.857 108.800 -0.178 0.000 2.498 176 G HA2 -0.138 3.818 3.960 -0.006 0.000 0.219 176 G HA3 -0.138 3.818 3.960 -0.006 0.000 0.219 176 G C 1.260 176.144 174.900 -0.026 0.000 1.119 176 G CA 0.499 45.500 45.100 -0.165 0.000 0.766 176 G HN 0.427 nan 8.290 nan 0.000 0.552 177 W N -0.504 120.772 121.300 -0.039 0.000 3.290 177 W HA 0.511 5.167 4.660 -0.006 0.000 0.287 177 W C -0.036 176.444 176.519 -0.065 0.000 1.288 177 W CA -0.943 56.374 57.345 -0.048 0.000 1.725 177 W CB -0.244 29.191 29.460 -0.042 0.000 1.103 177 W HN 0.010 nan 8.180 nan 0.000 0.670 178 L N 1.354 122.652 121.223 0.125 0.000 2.294 178 L HA 0.507 4.844 4.340 -0.006 0.000 0.283 178 L C -0.650 176.200 176.870 -0.033 0.000 1.015 178 L CA -0.409 54.435 54.840 0.006 0.000 0.831 178 L CB 0.464 42.505 42.059 -0.030 0.000 1.217 178 L HN -0.265 nan 8.230 nan 0.000 0.420 179 L N 5.794 126.988 121.223 -0.049 0.000 2.334 179 L HA 0.675 5.012 4.340 -0.006 0.000 0.270 179 L C -2.050 174.776 176.870 -0.072 0.000 1.018 179 L CA -2.108 52.704 54.840 -0.046 0.000 0.811 179 L CB 1.348 43.392 42.059 -0.026 0.000 1.271 179 L HN 0.447 nan 8.230 nan 0.000 0.443 180 P HA 0.123 nan 4.420 nan 0.000 0.271 180 P C -0.214 177.055 177.300 -0.052 0.000 1.218 180 P CA -0.119 62.947 63.100 -0.057 0.000 0.780 180 P CB 0.735 32.411 31.700 -0.039 0.000 0.901 181 G N 1.591 110.359 108.800 -0.052 0.000 2.606 181 G HA2 0.236 4.193 3.960 -0.006 0.000 0.262 181 G HA3 0.236 4.193 3.960 -0.006 0.000 0.262 181 G C 0.646 175.529 174.900 -0.029 0.000 1.394 181 G CA -0.617 44.459 45.100 -0.042 0.000 1.044 181 G HN 0.500 nan 8.290 nan 0.000 0.553 182 K N -0.938 119.448 120.400 -0.022 0.000 2.283 182 K HA 0.049 4.366 4.320 -0.006 0.000 0.202 182 K C 0.086 176.678 176.600 -0.013 0.000 1.048 182 K CA 1.510 57.788 56.287 -0.016 0.000 0.948 182 K CB -0.155 32.337 32.500 -0.013 0.000 0.742 182 K HN 0.525 nan 8.250 nan 0.000 0.458 183 D N -2.205 118.187 120.400 -0.013 0.000 2.825 183 D HA 0.133 4.770 4.640 -0.006 0.000 0.327 183 D C 0.632 176.926 176.300 -0.010 0.000 1.277 183 D CA -0.424 53.571 54.000 -0.009 0.000 0.950 183 D CB 0.180 40.977 40.800 -0.005 0.000 1.438 183 D HN -0.115 nan 8.370 nan 0.000 0.526 184 G N -1.101 107.696 108.800 -0.006 0.000 2.679 184 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.212 184 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.212 184 G C 0.893 175.794 174.900 0.001 0.000 1.137 184 G CA 0.607 45.705 45.100 -0.004 0.000 0.787 184 G HN 0.526 nan 8.290 nan 0.000 0.534 185 N N -0.513 118.189 118.700 0.003 0.000 2.203 185 N HA 0.116 4.852 4.740 -0.006 0.000 0.207 185 N C -0.244 175.273 175.510 0.011 0.000 1.130 185 N CA 0.040 53.098 53.050 0.013 0.000 0.861 185 N CB 0.679 39.176 38.487 0.017 0.000 1.005 185 N HN -0.004 nan 8.380 nan 0.000 0.507 186 T N -0.172 114.378 114.554 -0.006 0.000 2.900 186 T HA 0.577 4.923 4.350 -0.006 0.000 0.295 186 T C -0.748 173.922 174.700 -0.050 0.000 1.044 186 T CA -0.667 61.424 62.100 -0.016 0.000 0.995 186 T CB 1.981 70.841 68.868 -0.014 0.000 1.072 186 T HN -0.004 nan 8.240 nan 0.000 0.473 187 V N -0.329 119.540 119.914 -0.074 0.000 3.141 187 V HA 0.872 4.989 4.120 -0.006 0.000 0.312 187 V C -1.152 174.878 176.094 -0.108 0.000 1.157 187 V CA -1.266 60.953 62.300 -0.135 0.000 1.041 187 V CB 2.174 33.819 31.823 -0.298 0.000 1.071 187 V HN 0.868 nan 8.190 nan 0.000 0.441 188 K N 1.730 122.062 120.400 -0.113 0.000 2.376 188 K HA 0.716 5.033 4.320 -0.006 0.000 0.257 188 K C -1.789 174.751 176.600 -0.101 0.000 0.939 188 K CA -0.748 55.485 56.287 -0.090 0.000 0.809 188 K CB 1.884 34.346 32.500 -0.062 0.000 1.121 188 K HN 0.839 nan 8.250 nan 0.000 0.425 189 L N 3.742 124.896 121.223 -0.114 0.000 2.296 189 L HA 0.351 4.687 4.340 -0.006 0.000 0.286 189 L C -0.638 176.146 176.870 -0.143 0.000 1.023 189 L CA -0.126 54.638 54.840 -0.127 0.000 0.812 189 L CB 1.476 43.413 42.059 -0.203 0.000 1.223 189 L HN 0.674 nan 8.230 nan 0.000 0.421 190 D N 3.705 124.037 120.400 -0.113 0.000 2.545 190 D HA 0.019 4.656 4.640 -0.006 0.000 0.227 190 D C 1.340 177.428 176.300 -0.354 0.000 1.150 190 D CA 0.209 54.082 54.000 -0.212 0.000 1.046 190 D CB 0.462 41.134 40.800 -0.213 0.000 1.098 190 D HN 0.483 nan 8.370 nan 0.000 0.502 191 V N 1.351 121.091 119.914 -0.290 0.000 2.490 191 V HA -0.183 3.934 4.120 -0.006 0.000 0.250 191 V C 1.975 177.898 176.094 -0.286 0.000 1.061 191 V CA 1.618 63.738 62.300 -0.299 0.000 1.064 191 V CB -1.076 30.595 31.823 -0.254 0.000 0.670 191 V HN 0.304 nan 8.190 nan 0.000 0.461 192 T N 0.842 115.238 114.554 -0.263 0.000 2.701 192 T HA -0.121 4.225 4.350 -0.006 0.000 0.263 192 T C 2.161 176.673 174.700 -0.314 0.000 1.040 192 T CA 1.999 63.964 62.100 -0.225 0.000 1.147 192 T CB -0.430 68.345 68.868 -0.155 0.000 0.865 192 T HN 0.607 nan 8.240 nan 0.000 0.426 193 S N 1.477 116.887 115.700 -0.483 0.000 2.382 193 S HA -0.041 4.426 4.470 -0.006 0.000 0.228 193 S C 1.952 175.994 174.600 -0.929 0.000 1.027 193 S CA 0.709 58.520 58.200 -0.647 0.000 0.991 193 S CB -0.480 62.210 63.200 -0.849 0.000 0.823 193 S HN 0.269 nan 8.310 nan 0.000 0.469 194 L N 2.249 122.785 121.223 -1.144 0.000 2.027 194 L HA 0.014 4.351 4.340 -0.006 0.000 0.206 194 L C 2.156 178.879 176.870 -0.245 0.000 1.074 194 L CA 1.909 56.274 54.840 -0.792 0.000 0.745 194 L CB -0.650 41.154 42.059 -0.425 0.000 0.898 194 L HN 0.152 nan 8.230 nan 0.000 0.433 195 K N -0.811 119.473 120.400 -0.192 0.000 2.057 195 K HA -0.191 4.125 4.320 -0.006 0.000 0.207 195 K C 1.871 178.450 176.600 -0.035 0.000 1.049 195 K CA 1.559 57.816 56.287 -0.050 0.000 0.931 195 K CB -0.115 32.350 32.500 -0.058 0.000 0.714 195 K HN 0.394 nan 8.250 nan 0.000 0.440 196 N N 1.493 120.137 118.700 -0.093 0.000 2.142 196 N HA -0.151 4.585 4.740 -0.006 0.000 0.186 196 N C 1.368 176.888 175.510 0.017 0.000 1.023 196 N CA 1.355 54.383 53.050 -0.037 0.000 0.852 196 N CB -0.520 37.935 38.487 -0.053 0.000 0.998 196 N HN 0.260 nan 8.380 nan 0.000 0.424 197 D N 0.685 121.097 120.400 0.019 0.000 2.097 197 D HA -0.045 4.591 4.640 -0.006 0.000 0.195 197 D C 2.123 178.514 176.300 0.152 0.000 0.989 197 D CA 0.577 54.652 54.000 0.126 0.000 0.827 197 D CB -0.178 40.775 40.800 0.255 0.000 0.966 197 D HN 0.173 nan 8.370 nan 0.000 0.456 198 L N 0.338 121.653 121.223 0.154 0.000 2.046 198 L HA -0.156 4.180 4.340 -0.006 0.000 0.208 198 L C 2.120 179.079 176.870 0.149 0.000 1.077 198 L CA 0.862 55.817 54.840 0.191 0.000 0.747 198 L CB -0.439 41.755 42.059 0.225 0.000 0.896 198 L HN 0.016 nan 8.230 nan 0.000 0.432 199 N N -0.478 118.286 118.700 0.107 0.000 2.244 199 N HA -0.116 4.620 4.740 -0.006 0.000 0.183 199 N C 2.038 177.606 175.510 0.096 0.000 1.016 199 N CA 1.244 54.348 53.050 0.090 0.000 0.866 199 N CB -0.088 38.435 38.487 0.059 0.000 0.980 199 N HN 0.175 nan 8.380 nan 0.000 0.430 200 S N 0.859 116.617 115.700 0.097 0.000 2.383 200 S HA -0.058 4.408 4.470 -0.006 0.000 0.227 200 S C 1.849 176.530 174.600 0.135 0.000 1.026 200 S CA 0.378 58.636 58.200 0.097 0.000 0.981 200 S CB -0.160 63.093 63.200 0.088 0.000 0.818 200 S HN 0.199 nan 8.310 nan 0.000 0.472 201 L N 1.958 123.287 121.223 0.177 0.000 2.027 201 L HA -0.010 4.326 4.340 -0.006 0.000 0.206 201 L C 2.196 179.251 176.870 0.309 0.000 1.074 201 L CA 1.507 56.505 54.840 0.263 0.000 0.745 201 L CB -0.814 41.395 42.059 0.250 0.000 0.898 201 L HN 0.111 nan 8.230 nan 0.000 0.433 202 V N 0.421 120.469 119.914 0.222 0.000 2.282 202 V HA -0.370 3.746 4.120 -0.006 0.000 0.249 202 V C 2.434 178.618 176.094 0.150 0.000 1.057 202 V CA 2.107 64.517 62.300 0.184 0.000 1.032 202 V CB -1.141 30.755 31.823 0.122 0.000 0.645 202 V HN 0.688 nan 8.190 nan 0.000 0.447 203 N N 0.527 119.295 118.700 0.114 0.000 2.061 203 N HA -0.272 4.464 4.740 -0.006 0.000 0.193 203 N C 1.855 177.395 175.510 0.050 0.000 1.030 203 N CA 2.230 55.323 53.050 0.071 0.000 0.856 203 N CB -0.331 38.190 38.487 0.056 0.000 1.023 203 N HN 0.487 nan 8.380 nan 0.000 0.424 204 K N -1.192 119.248 120.400 0.068 0.000 2.032 204 K HA -0.187 4.129 4.320 -0.006 0.000 0.209 204 K C 1.179 177.665 176.600 -0.189 0.000 1.048 204 K CA 1.540 57.799 56.287 -0.046 0.000 0.927 204 K CB -0.264 32.239 32.500 0.005 0.000 0.712 204 K HN 0.362 nan 8.250 nan 0.000 0.441 205 Y N 0.329 120.646 120.300 0.028 0.000 2.490 205 Y HA 0.088 4.634 4.550 -0.006 0.000 0.281 205 Y C 1.378 177.238 175.900 -0.068 0.000 1.174 205 Y CA 0.074 58.149 58.100 -0.042 0.000 1.295 205 Y CB 0.329 38.729 38.460 -0.101 0.000 1.062 205 Y HN 0.156 nan 8.280 nan 0.000 0.522 206 N N -0.213 118.517 118.700 0.050 0.000 2.467 206 N HA -0.026 4.710 4.740 -0.006 0.000 0.184 206 N C 0.232 175.736 175.510 -0.011 0.000 1.106 206 N CA 0.406 53.468 53.050 0.020 0.000 0.892 206 N CB 0.113 38.619 38.487 0.032 0.000 0.969 206 N HN 0.307 nan 8.380 nan 0.000 0.454 207 Q N 0.284 120.052 119.800 -0.053 0.000 2.368 207 Q HA 0.298 4.634 4.340 -0.006 0.000 0.237 207 Q C 0.194 176.141 176.000 -0.089 0.000 0.987 207 Q CA 0.050 55.814 55.803 -0.065 0.000 0.896 207 Q CB 1.443 30.124 28.738 -0.095 0.000 1.241 207 Q HN 0.142 nan 8.270 nan 0.000 0.485 208 I N 2.388 122.909 120.570 -0.082 0.000 2.382 208 I HA 0.283 4.449 4.170 -0.006 0.000 0.285 208 I C -0.370 175.619 176.117 -0.213 0.000 1.007 208 I CA -0.511 60.697 61.300 -0.154 0.000 1.142 208 I CB 0.804 38.710 38.000 -0.157 0.000 1.289 208 I HN 0.701 nan 8.210 nan 0.000 0.453 209 N N 1.859 120.432 118.700 -0.211 0.000 3.339 209 N HA 0.197 4.933 4.740 -0.006 0.000 0.275 209 N C -0.193 175.215 175.510 -0.171 0.000 1.514 209 N CA -0.817 52.117 53.050 -0.193 0.000 0.879 209 N CB 0.708 39.106 38.487 -0.149 0.000 1.557 209 N HN 0.050 nan 8.380 nan 0.000 0.524 210 S N -0.975 114.641 115.700 -0.141 0.000 2.447 210 S HA -0.071 4.395 4.470 -0.006 0.000 0.233 210 S C 1.058 175.605 174.600 -0.089 0.000 1.006 210 S CA 1.142 59.273 58.200 -0.116 0.000 0.957 210 S CB -0.746 62.397 63.200 -0.094 0.000 0.773 210 S HN 0.622 nan 8.310 nan 0.000 0.507 211 N N 0.700 119.343 118.700 -0.095 0.000 2.422 211 N HA -0.016 4.720 4.740 -0.006 0.000 0.181 211 N C 1.453 176.935 175.510 -0.046 0.000 1.080 211 N CA 1.216 54.229 53.050 -0.063 0.000 0.893 211 N CB 0.211 38.645 38.487 -0.088 0.000 0.973 211 N HN 0.474 nan 8.380 nan 0.000 0.456 212 T N -4.063 110.429 114.554 -0.103 0.000 2.975 212 T HA 0.272 4.618 4.350 -0.006 0.000 0.257 212 T C 0.189 174.860 174.700 -0.050 0.000 1.003 212 T CA -0.244 61.814 62.100 -0.069 0.000 0.932 212 T CB -0.043 68.709 68.868 -0.193 0.000 1.087 212 T HN -0.217 nan 8.240 nan 0.000 0.512 213 V N 3.218 123.079 119.914 -0.089 0.000 2.383 213 V HA 0.400 4.516 4.120 -0.006 0.000 0.275 213 V C 1.231 177.272 176.094 -0.088 0.000 1.036 213 V CA -0.563 61.676 62.300 -0.102 0.000 0.889 213 V CB 1.201 32.926 31.823 -0.164 0.000 0.985 213 V HN 0.393 nan 8.190 nan 0.000 0.459 214 L N 4.263 125.454 121.223 -0.054 0.000 2.095 214 L HA 0.203 4.539 4.340 -0.006 0.000 0.204 214 L C 0.445 177.261 176.870 -0.090 0.000 1.080 214 L CA 1.460 56.275 54.840 -0.042 0.000 0.759 214 L CB 0.025 42.098 42.059 0.023 0.000 0.914 214 L HN 0.567 nan 8.230 nan 0.000 0.439 215 F N 0.176 119.986 119.950 -0.232 0.000 2.596 215 F HA 0.521 5.044 4.527 -0.006 0.000 0.311 215 F C -2.762 172.926 175.800 -0.186 0.000 1.116 215 F CA -2.696 55.103 58.000 -0.334 0.000 0.957 215 F CB 1.573 40.279 39.000 -0.491 0.000 1.250 215 F HN -0.313 nan 8.300 nan 0.000 0.444 216 P HA 0.279 nan 4.420 nan 0.000 0.273 216 P C -1.083 175.910 177.300 -0.511 0.000 1.250 216 P CA -0.276 62.094 63.100 -1.217 0.000 0.793 216 P CB 0.518 31.679 31.700 -0.899 0.000 1.011 217 A N 1.585 124.196 122.820 -0.349 0.000 2.498 217 A HA 0.150 4.467 4.320 -0.006 0.000 0.239 217 A C 0.337 177.804 177.584 -0.195 0.000 1.068 217 A CA 0.219 52.127 52.037 -0.215 0.000 0.766 217 A CB -0.382 18.529 19.000 -0.148 0.000 1.003 217 A HN 0.408 nan 8.150 nan 0.000 0.497 223 V N 1.479 121.342 119.914 -0.085 0.000 2.495 223 V HA 0.491 4.607 4.120 -0.006 0.000 0.298 223 V C -0.555 175.445 176.094 -0.156 0.000 1.031 223 V CA -1.021 61.139 62.300 -0.233 0.000 0.871 223 V CB 1.804 33.238 31.823 -0.649 0.000 0.988 223 V HN 0.553 nan 8.190 nan 0.000 0.432 224 K N 4.315 124.607 120.400 -0.179 0.000 2.258 224 K HA 0.524 4.841 4.320 -0.006 0.000 0.284 224 K C -0.314 176.173 176.600 -0.188 0.000 1.051 224 K CA -0.117 56.078 56.287 -0.154 0.000 0.923 224 K CB 1.730 34.130 32.500 -0.168 0.000 1.046 224 K HN 0.602 nan 8.250 nan 0.000 0.474 225 V N -1.403 118.441 119.914 -0.116 0.000 3.113 225 V HA 0.940 5.056 4.120 -0.006 0.000 0.316 225 V C -0.351 175.703 176.094 -0.068 0.000 1.125 225 V CA -1.080 61.168 62.300 -0.086 0.000 1.026 225 V CB 1.823 33.658 31.823 0.020 0.000 1.080 225 V HN 0.778 nan 8.190 nan 0.000 0.444 226 A N 0.971 123.798 122.820 0.012 0.000 2.435 226 A HA 0.913 5.230 4.320 -0.006 0.000 0.296 226 A C 0.200 177.927 177.584 0.238 0.000 1.147 226 A CA -0.123 51.983 52.037 0.116 0.000 0.775 226 A CB 1.401 20.529 19.000 0.213 0.000 1.340 226 A HN 1.788 nan 8.150 nan 0.000 0.427 227 T N -1.829 112.865 114.554 0.234 0.000 2.802 227 T HA 0.199 4.546 4.350 -0.006 0.000 0.305 227 T C 0.888 175.707 174.700 0.197 0.000 1.053 227 T CA 0.714 62.949 62.100 0.225 0.000 1.058 227 T CB 0.709 69.666 68.868 0.148 0.000 0.988 227 T HN 0.743 nan 8.240 nan 0.000 0.539 228 E N 0.942 121.162 120.200 0.033 0.000 2.085 228 E HA -0.183 4.163 4.350 -0.006 0.000 0.194 228 E C 2.340 178.876 176.600 -0.107 0.000 0.994 228 E CA 1.369 57.589 56.400 -0.301 0.000 0.801 228 E CB -0.614 28.794 29.700 -0.486 0.000 0.743 228 E HN 0.830 nan 8.360 nan 0.000 0.453 229 A N 0.731 123.535 122.820 -0.028 0.000 1.902 229 A HA -0.231 4.086 4.320 -0.006 0.000 0.217 229 A C 1.947 179.549 177.584 0.029 0.000 1.181 229 A CA 1.706 53.738 52.037 -0.008 0.000 0.623 229 A CB -0.512 18.491 19.000 0.006 0.000 0.818 229 A HN 0.302 nan 8.150 nan 0.000 0.443 230 E N -0.339 119.927 120.200 0.109 0.000 2.051 230 E HA -0.120 4.226 4.350 -0.006 0.000 0.192 230 E C 2.335 179.054 176.600 0.198 0.000 0.991 230 E CA 1.080 57.590 56.400 0.183 0.000 0.799 230 E CB -0.292 29.619 29.700 0.351 0.000 0.748 230 E HN 0.606 nan 8.360 nan 0.000 0.449 231 A N 1.210 124.220 122.820 0.316 0.000 1.933 231 A HA -0.183 4.133 4.320 -0.006 0.000 0.218 231 A C 2.022 179.687 177.584 0.136 0.000 1.175 231 A CA 1.274 53.517 52.037 0.343 0.000 0.628 231 A CB -0.357 18.857 19.000 0.357 0.000 0.814 231 A HN 0.081 nan 8.150 nan 0.000 0.444 232 R N -0.660 119.862 120.500 0.038 0.000 2.148 232 R HA -0.090 4.246 4.340 -0.006 0.000 0.223 232 R C 2.320 178.585 176.300 -0.058 0.000 1.088 232 R CA 1.312 57.403 56.100 -0.014 0.000 0.985 232 R CB -0.253 30.019 30.300 -0.046 0.000 0.880 232 R HN 0.686 nan 8.270 nan 0.000 0.451 233 Q N -0.778 118.958 119.800 -0.108 0.000 2.119 233 Q HA -0.174 4.163 4.340 -0.006 0.000 0.201 233 Q C 1.514 177.285 176.000 -0.383 0.000 0.972 233 Q CA 1.354 57.013 55.803 -0.241 0.000 0.847 233 Q CB -0.050 28.511 28.738 -0.295 0.000 0.903 233 Q HN 0.437 nan 8.270 nan 0.000 0.433 234 W N 0.062 121.179 121.300 -0.304 0.000 2.467 234 W HA -0.085 4.572 4.660 -0.005 0.000 0.275 234 W C 1.816 178.223 176.519 -0.187 0.000 1.239 234 W CA 0.048 57.178 57.345 -0.358 0.000 1.266 234 W CB -0.039 29.008 29.460 -0.688 0.000 1.112 234 W HN 0.149 nan 8.180 nan 0.000 0.576 235 L N -0.203 121.057 121.223 0.062 0.000 2.056 235 L HA -0.175 4.161 4.340 -0.006 0.000 0.207 235 L C 2.636 179.513 176.870 0.011 0.000 1.078 235 L CA 2.099 56.972 54.840 0.056 0.000 0.749 235 L CB -1.313 40.772 42.059 0.043 0.000 0.901 235 L HN -0.091 nan 8.230 nan 0.000 0.433 236 S N -0.996 114.680 115.700 -0.041 0.000 2.355 236 S HA -0.227 4.240 4.470 -0.006 0.000 0.222 236 S C 2.021 176.585 174.600 -0.061 0.000 1.031 236 S CA 1.424 59.590 58.200 -0.057 0.000 0.993 236 S CB -0.244 62.905 63.200 -0.085 0.000 0.859 236 S HN 0.547 nan 8.310 nan 0.000 0.453 237 E N 1.069 121.191 120.200 -0.130 0.000 2.077 237 E HA -0.044 4.302 4.350 -0.006 0.000 0.193 237 E C 1.701 178.326 176.600 0.042 0.000 0.989 237 E CA 1.399 57.727 56.400 -0.119 0.000 0.800 237 E CB -0.423 29.014 29.700 -0.437 0.000 0.746 237 E HN 0.627 nan 8.360 nan 0.000 0.452 238 L N 0.003 121.271 121.223 0.074 0.000 2.558 238 L HA 0.139 4.475 4.340 -0.006 0.000 0.225 238 L C 0.578 177.486 176.870 0.064 0.000 1.128 238 L CA 0.244 55.150 54.840 0.110 0.000 0.868 238 L CB -0.429 41.700 42.059 0.117 0.000 1.006 238 L HN 0.184 nan 8.230 nan 0.000 0.454 239 N N 1.102 119.826 118.700 0.040 0.000 2.738 239 N HA -0.199 4.537 4.740 -0.006 0.000 0.249 239 N C -0.864 174.659 175.510 0.021 0.000 1.047 239 N CA 0.572 53.634 53.050 0.022 0.000 0.707 239 N CB -1.192 37.305 38.487 0.016 0.000 0.937 239 N HN 0.270 nan 8.380 nan 0.000 0.545 240 L N 0.174 121.417 121.223 0.033 0.000 2.334 240 L HA 0.690 5.026 4.340 -0.006 0.000 0.273 240 L C -1.565 175.324 176.870 0.033 0.000 1.013 240 L CA -1.845 53.019 54.840 0.040 0.000 0.816 240 L CB 1.575 43.674 42.059 0.065 0.000 1.278 240 L HN 0.035 nan 8.230 nan 0.000 0.431 241 P HA 0.139 nan 4.420 nan 0.000 0.275 241 P C -0.350 176.968 177.300 0.029 0.000 1.266 241 P CA -0.411 62.703 63.100 0.024 0.000 0.793 241 P CB 0.725 32.437 31.700 0.021 0.000 1.074 242 N N -0.255 118.459 118.700 0.024 0.000 2.381 242 N HA -0.111 4.625 4.740 -0.006 0.000 0.182 242 N C 1.667 177.200 175.510 0.039 0.000 1.025 242 N CA 1.334 54.401 53.050 0.029 0.000 0.888 242 N CB -0.734 37.765 38.487 0.021 0.000 0.965 242 N HN 0.478 nan 8.380 nan 0.000 0.438 243 S N -0.672 115.048 115.700 0.034 0.000 2.469 243 S HA -0.089 4.377 4.470 -0.006 0.000 0.238 243 S C 2.106 176.729 174.600 0.039 0.000 0.998 243 S CA 0.580 58.801 58.200 0.035 0.000 0.957 243 S CB -0.715 62.501 63.200 0.026 0.000 0.764 243 S HN 0.334 nan 8.310 nan 0.000 0.514 244 C N 0.672 119.998 119.300 0.042 0.000 2.481 244 C HA 0.395 4.851 4.460 -0.006 0.000 0.275 244 C C 0.955 175.991 174.990 0.076 0.000 1.419 244 C CA -0.671 58.376 59.018 0.048 0.000 1.773 244 C CB -1.581 26.191 27.740 0.053 0.000 1.862 244 C HN 0.597 nan 8.230 nan 0.000 0.530 245 L N 2.616 123.893 121.223 0.090 0.000 2.313 245 L HA 0.315 4.652 4.340 -0.006 0.000 0.282 245 L C -0.205 176.765 176.870 0.167 0.000 1.092 245 L CA 0.946 55.867 54.840 0.134 0.000 0.831 245 L CB -0.050 42.072 42.059 0.106 0.000 1.159 245 L HN 0.087 nan 8.230 nan 0.000 0.442 246 K N 3.420 123.942 120.400 0.204 0.000 2.371 246 K HA 0.351 4.668 4.320 -0.006 0.000 0.251 246 K C -0.856 175.851 176.600 0.178 0.000 0.934 246 K CA -0.744 55.643 56.287 0.167 0.000 0.798 246 K CB 2.043 34.601 32.500 0.097 0.000 1.204 246 K HN 0.555 nan 8.250 nan 0.000 0.427 247 S N 1.758 117.483 115.700 0.042 0.000 2.548 247 S HA 0.303 4.769 4.470 -0.006 0.000 0.277 247 S C -1.251 173.278 174.600 -0.118 0.000 1.315 247 S CA -0.264 57.754 58.200 -0.303 0.000 1.050 247 S CB 0.120 63.148 63.200 -0.286 0.000 0.918 247 S HN 0.509 nan 8.310 nan 0.000 0.497 248 Y N 3.952 124.069 120.300 -0.306 0.000 2.396 248 Y HA 0.502 5.048 4.550 -0.006 0.000 0.332 248 Y C 0.594 176.385 175.900 -0.181 0.000 1.034 248 Y CA 0.330 58.319 58.100 -0.185 0.000 1.057 248 Y CB 0.963 39.346 38.460 -0.129 0.000 1.220 248 Y HN 1.009 nan 8.280 nan 0.000 0.440 249 G N 2.709 111.088 108.800 -0.702 0.000 2.660 249 G HA2 -0.428 3.528 3.960 -0.006 0.000 0.321 249 G HA3 -0.428 3.528 3.960 -0.006 0.000 0.321 249 G C 1.136 175.900 174.900 -0.227 0.000 1.246 249 G CA 0.881 45.726 45.100 -0.424 0.000 1.000 249 G HN 0.957 nan 8.290 nan 0.000 0.550 250 S N 0.611 116.238 115.700 -0.122 0.000 2.501 250 S HA 0.385 4.852 4.470 -0.006 0.000 0.220 250 S C 1.363 175.908 174.600 -0.092 0.000 0.997 250 S CA 1.467 59.616 58.200 -0.085 0.000 0.919 250 S CB -0.551 62.632 63.200 -0.028 0.000 0.778 250 S HN 1.408 nan 8.310 nan 0.000 0.523 251 G N -0.958 107.780 108.800 -0.104 0.000 3.135 251 G HA2 0.616 4.572 3.960 -0.006 0.000 0.159 251 G HA3 0.616 4.572 3.960 -0.006 0.000 0.159 251 G C -1.550 173.134 174.900 -0.360 0.000 1.244 251 G CA -0.506 44.557 45.100 -0.062 0.000 0.965 251 G HN 0.332 nan 8.290 nan 0.000 0.599 252 Y N -1.514 118.832 120.300 0.077 0.000 2.534 252 Y HA 0.534 5.081 4.550 -0.006 0.000 0.345 252 Y C 0.019 175.952 175.900 0.055 0.000 1.031 252 Y CA -0.839 57.312 58.100 0.085 0.000 1.022 252 Y CB 2.597 41.118 38.460 0.101 0.000 1.292 252 Y HN 0.486 nan 8.280 nan 0.000 0.459 253 V N -0.667 119.359 119.914 0.186 0.000 3.040 253 V HA 0.878 4.994 4.120 -0.006 0.000 0.312 253 V C -1.335 174.848 176.094 0.147 0.000 1.115 253 V CA -1.050 61.297 62.300 0.078 0.000 0.998 253 V CB 1.690 33.490 31.823 -0.040 0.000 1.042 253 V HN 0.469 nan 8.190 nan 0.000 0.433 254 V N 2.652 122.649 119.914 0.138 0.000 2.459 254 V HA 0.732 4.848 4.120 -0.006 0.000 0.295 254 V C 0.570 176.700 176.094 0.060 0.000 1.029 254 V CA 0.434 62.818 62.300 0.139 0.000 0.874 254 V CB 1.539 33.485 31.823 0.206 0.000 0.985 254 V HN 1.296 nan 8.190 nan 0.000 0.438 255 T N 1.350 115.926 114.554 0.036 0.000 2.905 255 T HA 0.694 5.040 4.350 -0.006 0.000 0.283 255 T C -0.108 174.558 174.700 -0.055 0.000 1.031 255 T CA -0.785 61.304 62.100 -0.019 0.000 1.002 255 T CB 1.566 70.419 68.868 -0.025 0.000 1.200 255 T HN 0.238 nan 8.240 nan 0.000 0.560 256 V N 1.919 121.713 119.914 -0.200 0.000 2.763 256 V HA 0.130 4.247 4.120 -0.006 0.000 0.306 256 V C 0.613 176.545 176.094 -0.270 0.000 1.059 256 V CA -0.029 62.013 62.300 -0.430 0.000 1.138 256 V CB 0.532 31.678 31.823 -1.128 0.000 0.940 256 V HN 0.996 nan 8.190 nan 0.000 0.489 257 D N 3.873 124.212 120.400 -0.103 0.000 2.342 257 D HA 0.110 4.746 4.640 -0.006 0.000 0.260 257 D C 0.658 176.909 176.300 -0.081 0.000 1.278 257 D CA 0.254 54.240 54.000 -0.024 0.000 0.910 257 D CB 0.551 41.401 40.800 0.084 0.000 1.079 257 D HN 0.451 nan 8.370 nan 0.000 0.496 258 L N 3.146 124.325 121.223 -0.072 0.000 2.592 258 L HA 0.029 4.365 4.340 -0.006 0.000 0.227 258 L C 2.325 179.203 176.870 0.014 0.000 1.127 258 L CA 0.070 54.896 54.840 -0.023 0.000 0.884 258 L CB -0.179 41.876 42.059 -0.008 0.000 1.065 258 L HN 0.441 nan 8.230 nan 0.000 0.457 259 T N 0.893 115.452 114.554 0.008 0.000 2.759 259 T HA -0.072 4.274 4.350 -0.006 0.000 0.269 259 T C -0.362 174.334 174.700 -0.006 0.000 1.042 259 T CA 1.332 63.437 62.100 0.008 0.000 1.140 259 T CB -0.530 68.343 68.868 0.009 0.000 0.864 259 T HN 0.117 nan 8.240 nan 0.000 0.455 260 P HA 0.050 nan 4.420 nan 0.000 0.217 260 P C 1.630 178.873 177.300 -0.095 0.000 1.150 260 P CA 0.886 63.941 63.100 -0.076 0.000 0.832 260 P CB -0.203 31.431 31.700 -0.110 0.000 0.787 261 L N -0.896 120.289 121.223 -0.063 0.000 2.046 261 L HA -0.205 4.132 4.340 -0.006 0.000 0.208 261 L C 2.584 179.474 176.870 0.034 0.000 1.077 261 L CA 1.588 56.415 54.840 -0.022 0.000 0.747 261 L CB -1.037 41.049 42.059 0.045 0.000 0.896 261 L HN -0.007 nan 8.230 nan 0.000 0.432 262 Q N -0.190 119.631 119.800 0.035 0.000 2.170 262 Q HA -0.249 4.087 4.340 -0.006 0.000 0.203 262 Q C 2.125 178.153 176.000 0.047 0.000 0.976 262 Q CA 1.375 57.206 55.803 0.047 0.000 0.858 262 Q CB -0.087 28.674 28.738 0.038 0.000 0.907 262 Q HN 0.196 nan 8.270 nan 0.000 0.433 263 K N 1.105 121.520 120.400 0.026 0.000 2.057 263 K HA -0.069 4.248 4.320 -0.006 0.000 0.206 263 K C 1.818 178.455 176.600 0.060 0.000 1.050 263 K CA 1.350 57.655 56.287 0.029 0.000 0.935 263 K CB -0.114 32.384 32.500 -0.004 0.000 0.715 263 K HN 0.115 nan 8.250 nan 0.000 0.439 264 M N -0.251 119.378 119.600 0.049 0.000 2.082 264 M HA -0.200 4.276 4.480 -0.006 0.000 0.258 264 M C 2.000 178.444 176.300 0.239 0.000 1.069 264 M CA 1.640 57.030 55.300 0.150 0.000 1.102 264 M CB -0.329 32.343 32.600 0.119 0.000 1.336 264 M HN -0.041 nan 8.290 nan 0.000 0.404 265 V N 0.218 120.232 119.914 0.168 0.000 2.295 265 V HA -0.294 3.822 4.120 -0.006 0.000 0.246 265 V C 2.239 178.407 176.094 0.123 0.000 1.049 265 V CA 1.872 64.259 62.300 0.146 0.000 1.024 265 V CB -0.866 31.019 31.823 0.104 0.000 0.648 265 V HN 0.526 nan 8.190 nan 0.000 0.447 266 Q N -0.380 119.482 119.800 0.103 0.000 2.061 266 Q HA -0.255 4.081 4.340 -0.006 0.000 0.204 266 Q C 2.087 178.156 176.000 0.115 0.000 0.984 266 Q CA 1.920 57.775 55.803 0.087 0.000 0.846 266 Q CB -0.295 28.484 28.738 0.068 0.000 0.902 266 Q HN 0.627 nan 8.270 nan 0.000 0.421 267 D N 0.489 120.988 120.400 0.165 0.000 2.117 267 D HA -0.113 4.523 4.640 -0.006 0.000 0.197 267 D C 1.864 178.332 176.300 0.279 0.000 0.987 267 D CA 0.885 55.024 54.000 0.233 0.000 0.829 267 D CB -0.171 40.795 40.800 0.278 0.000 0.961 267 D HN 0.234 nan 8.370 nan 0.000 0.460 268 I N 1.159 121.903 120.570 0.290 0.000 2.163 268 I HA -0.266 3.900 4.170 -0.006 0.000 0.243 268 I C 1.921 178.045 176.117 0.013 0.000 1.085 268 I CA 1.172 62.537 61.300 0.108 0.000 1.347 268 I CB -0.125 37.935 38.000 0.100 0.000 1.044 268 I HN -0.126 nan 8.210 nan 0.000 0.408 269 D N 0.835 121.261 120.400 0.043 0.000 2.149 269 D HA -0.144 4.493 4.640 -0.006 0.000 0.198 269 D C 2.186 178.497 176.300 0.019 0.000 0.990 269 D CA 1.523 55.533 54.000 0.016 0.000 0.839 269 D CB -0.535 40.281 40.800 0.027 0.000 0.948 269 D HN 0.414 nan 8.370 nan 0.000 0.460 270 G N 0.479 109.309 108.800 0.050 0.000 2.470 270 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.220 270 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.220 270 G C 1.669 176.592 174.900 0.039 0.000 1.121 270 G CA 0.143 45.275 45.100 0.053 0.000 0.766 270 G HN 0.289 nan 8.290 nan 0.000 0.553 271 L N 0.032 121.264 121.223 0.015 0.000 2.265 271 L HA 0.206 4.542 4.340 -0.006 0.000 0.215 271 L C 1.533 178.386 176.870 -0.027 0.000 1.117 271 L CA 0.618 55.444 54.840 -0.023 0.000 0.782 271 L CB -0.766 41.216 42.059 -0.129 0.000 0.914 271 L HN 0.451 nan 8.230 nan 0.000 0.441 272 G N -1.060 107.724 108.800 -0.026 0.000 2.479 272 G HA2 0.106 4.062 3.960 -0.006 0.000 0.686 272 G HA3 0.106 4.062 3.960 -0.006 0.000 0.686 272 G C -0.684 174.194 174.900 -0.037 0.000 1.295 272 G CA -0.639 44.448 45.100 -0.023 0.000 0.922 272 G HN 0.273 nan 8.290 nan 0.000 0.582 273 A N 1.602 124.404 122.820 -0.030 0.000 2.450 273 A HA 0.704 5.021 4.320 -0.006 0.000 0.255 273 A C -0.766 176.790 177.584 -0.045 0.000 1.096 273 A CA -0.106 51.910 52.037 -0.035 0.000 0.778 273 A CB -0.334 18.651 19.000 -0.025 0.000 1.031 273 A HN 0.832 nan 8.150 nan 0.000 0.494 274 P HA 0.265 nan 4.420 nan 0.000 0.271 274 P C 0.685 177.956 177.300 -0.048 0.000 1.244 274 P CA 0.069 63.131 63.100 -0.064 0.000 0.793 274 P CB 0.367 32.021 31.700 -0.078 0.000 0.984 275 G N 0.257 109.029 108.800 -0.047 0.000 2.516 275 G HA2 0.088 4.044 3.960 -0.006 0.000 0.276 275 G HA3 0.088 4.044 3.960 -0.006 0.000 0.276 275 G C 0.765 175.644 174.900 -0.035 0.000 1.390 275 G CA -0.430 44.648 45.100 -0.037 0.000 1.050 275 G HN 0.416 nan 8.290 nan 0.000 0.519 276 K N -0.353 120.030 120.400 -0.028 0.000 2.211 276 K HA -0.079 4.237 4.320 -0.006 0.000 0.203 276 K C 1.779 178.363 176.600 -0.027 0.000 1.050 276 K CA 1.335 57.607 56.287 -0.025 0.000 0.945 276 K CB 0.091 32.579 32.500 -0.019 0.000 0.732 276 K HN 0.589 nan 8.250 nan 0.000 0.451 277 D N -0.136 120.247 120.400 -0.030 0.000 2.352 277 D HA -0.086 4.551 4.640 -0.006 0.000 0.232 277 D C 0.353 176.627 176.300 -0.042 0.000 1.055 277 D CA 0.944 54.926 54.000 -0.031 0.000 0.891 277 D CB -0.152 40.631 40.800 -0.027 0.000 0.897 277 D HN 0.107 nan 8.370 nan 0.000 0.529 278 S N -2.316 113.355 115.700 -0.050 0.000 3.270 278 S HA -0.302 4.164 4.470 -0.006 0.000 0.293 278 S C 0.193 174.738 174.600 -0.091 0.000 1.278 278 S CA 1.107 59.267 58.200 -0.067 0.000 1.038 278 S CB -2.588 60.572 63.200 -0.067 0.000 1.218 278 S HN 0.605 nan 8.310 nan 0.000 0.659 279 K N -0.087 120.264 120.400 -0.081 0.000 2.258 279 K HA 0.835 5.151 4.320 -0.006 0.000 0.236 279 K C -0.783 175.763 176.600 -0.090 0.000 1.008 279 K CA -1.022 55.207 56.287 -0.097 0.000 0.869 279 K CB 1.066 33.520 32.500 -0.076 0.000 1.171 279 K HN 0.167 nan 8.250 nan 0.000 0.447 280 L N 1.192 122.352 121.223 -0.105 0.000 2.404 280 L HA 0.288 4.624 4.340 -0.006 0.000 0.272 280 L C -0.909 175.913 176.870 -0.081 0.000 0.980 280 L CA -0.234 54.548 54.840 -0.096 0.000 0.836 280 L CB 1.708 43.692 42.059 -0.125 0.000 1.238 280 L HN 0.630 nan 8.230 nan 0.000 0.408 281 E N 5.784 125.950 120.200 -0.057 0.000 2.313 281 E HA 0.617 4.963 4.350 -0.006 0.000 0.276 281 E C -0.878 175.704 176.600 -0.029 0.000 1.031 281 E CA -0.301 56.072 56.400 -0.044 0.000 0.857 281 E CB 0.755 30.436 29.700 -0.033 0.000 1.040 281 E HN 0.691 nan 8.360 nan 0.000 0.408 282 M N 1.869 121.460 119.600 -0.015 0.000 2.578 282 M HA 0.404 4.881 4.480 -0.006 0.000 0.276 282 M C -1.424 174.899 176.300 0.039 0.000 1.245 282 M CA -1.246 54.066 55.300 0.020 0.000 0.871 282 M CB 1.620 34.247 32.600 0.045 0.000 1.722 282 M HN 0.334 nan 8.290 nan 0.000 0.473 283 D N 0.909 121.343 120.400 0.057 0.000 2.383 283 D HA 0.229 4.865 4.640 -0.006 0.000 0.248 283 D C 0.113 176.481 176.300 0.114 0.000 1.170 283 D CA -0.240 53.797 54.000 0.063 0.000 0.977 283 D CB 0.417 41.247 40.800 0.049 0.000 1.120 283 D HN 0.679 nan 8.370 nan 0.000 0.481 284 N N 0.232 118.994 118.700 0.103 0.000 2.149 284 N HA -0.140 4.597 4.740 -0.006 0.000 0.188 284 N C 1.637 177.252 175.510 0.174 0.000 1.019 284 N CA 1.704 54.847 53.050 0.155 0.000 0.857 284 N CB -0.634 37.917 38.487 0.107 0.000 0.997 284 N HN 0.651 nan 8.380 nan 0.000 0.426 285 A N 1.162 124.053 122.820 0.118 0.000 1.877 285 A HA -0.178 4.138 4.320 -0.006 0.000 0.216 285 A C 2.217 179.869 177.584 0.112 0.000 1.186 285 A CA 1.705 53.801 52.037 0.098 0.000 0.620 285 A CB -0.484 18.557 19.000 0.069 0.000 0.822 285 A HN 0.321 nan 8.150 nan 0.000 0.443 286 K N -1.946 118.529 120.400 0.126 0.000 2.057 286 K HA -0.181 4.135 4.320 -0.006 0.000 0.206 286 K C 1.967 178.684 176.600 0.194 0.000 1.050 286 K CA 1.606 57.975 56.287 0.136 0.000 0.935 286 K CB -0.395 32.172 32.500 0.113 0.000 0.715 286 K HN 0.507 nan 8.250 nan 0.000 0.439 287 Y N 1.526 121.906 120.300 0.134 0.000 2.145 287 Y HA -0.218 4.329 4.550 -0.006 0.000 0.286 287 Y C 2.249 178.298 175.900 0.249 0.000 1.145 287 Y CA 1.558 59.780 58.100 0.204 0.000 1.148 287 Y CB -0.115 38.422 38.460 0.130 0.000 0.981 287 Y HN 0.140 nan 8.280 nan 0.000 0.507 288 Q N 0.397 120.229 119.800 0.054 0.000 2.061 288 Q HA -0.185 4.151 4.340 -0.006 0.000 0.204 288 Q C 2.582 178.539 176.000 -0.073 0.000 0.984 288 Q CA 1.623 57.401 55.803 -0.042 0.000 0.846 288 Q CB -1.012 27.767 28.738 0.068 0.000 0.902 288 Q HN 0.629 nan 8.270 nan 0.000 0.421 289 A N 0.035 122.858 122.820 0.006 0.000 1.883 289 A HA -0.203 4.114 4.320 -0.006 0.000 0.217 289 A C 1.908 179.487 177.584 -0.009 0.000 1.186 289 A CA 1.526 53.569 52.037 0.011 0.000 0.624 289 A CB -1.204 17.829 19.000 0.055 0.000 0.822 289 A HN 0.564 nan 8.150 nan 0.000 0.444 290 W N 0.496 121.734 121.300 -0.103 0.000 2.333 290 W HA -0.268 4.389 4.660 -0.006 0.000 0.316 290 W C 2.404 178.861 176.519 -0.103 0.000 1.215 290 W CA 2.295 59.587 57.345 -0.088 0.000 1.278 290 W CB -0.503 28.904 29.460 -0.088 0.000 1.154 290 W HN 0.495 nan 8.180 nan 0.000 0.486 291 Q N -0.039 119.416 119.800 -0.574 0.000 2.135 291 Q HA -0.209 4.127 4.340 -0.006 0.000 0.204 291 Q C 2.241 177.988 176.000 -0.423 0.000 0.981 291 Q CA 2.344 57.690 55.803 -0.762 0.000 0.856 291 Q CB -0.441 27.963 28.738 -0.557 0.000 0.902 291 Q HN 0.261 nan 8.270 nan 0.000 0.425 292 S N -0.120 115.422 115.700 -0.264 0.000 2.370 292 S HA -0.142 4.324 4.470 -0.006 0.000 0.226 292 S C 1.777 176.283 174.600 -0.157 0.000 1.033 292 S CA 1.125 59.235 58.200 -0.151 0.000 1.011 292 S CB -0.627 62.518 63.200 -0.091 0.000 0.852 292 S HN 0.697 nan 8.310 nan 0.000 0.457 293 G N 0.340 109.019 108.800 -0.202 0.000 2.422 293 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.218 293 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.218 293 G C 1.240 176.014 174.900 -0.211 0.000 1.146 293 G CA 0.598 45.594 45.100 -0.172 0.000 0.769 293 G HN 0.501 nan 8.290 nan 0.000 0.547 294 F N 1.589 121.217 119.950 -0.535 0.000 2.113 294 F HA 0.033 4.556 4.527 -0.006 0.000 0.297 294 F C 2.618 178.285 175.800 -0.222 0.000 1.103 294 F CA 1.566 59.291 58.000 -0.459 0.000 1.248 294 F CB 0.113 38.591 39.000 -0.870 0.000 0.999 294 F HN -0.091 nan 8.300 nan 0.000 0.475 295 K N 0.725 121.126 120.400 0.002 0.000 2.152 295 K HA -0.135 4.181 4.320 -0.006 0.000 0.206 295 K C 2.259 178.819 176.600 -0.067 0.000 1.048 295 K CA 1.141 57.440 56.287 0.019 0.000 0.933 295 K CB -1.076 31.446 32.500 0.037 0.000 0.721 295 K HN 0.402 nan 8.250 nan 0.000 0.447 296 A N 1.644 124.404 122.820 -0.100 0.000 1.902 296 A HA -0.196 4.121 4.320 -0.006 0.000 0.217 296 A C 2.168 179.683 177.584 -0.115 0.000 1.181 296 A CA 1.320 53.305 52.037 -0.087 0.000 0.623 296 A CB -0.264 18.688 19.000 -0.079 0.000 0.818 296 A HN 0.229 nan 8.150 nan 0.000 0.443 297 Q N -0.493 119.190 119.800 -0.196 0.000 2.079 297 Q HA -0.175 4.161 4.340 -0.006 0.000 0.200 297 Q C 1.966 177.809 176.000 -0.262 0.000 0.974 297 Q CA 1.575 57.234 55.803 -0.240 0.000 0.840 297 Q CB -0.537 28.015 28.738 -0.309 0.000 0.898 297 Q HN 0.908 nan 8.270 nan 0.000 0.430 298 E N 0.832 120.863 120.200 -0.282 0.000 2.049 298 E HA -0.228 4.119 4.350 -0.006 0.000 0.198 298 E C 1.618 178.252 176.600 0.057 0.000 1.007 298 E CA 1.198 57.568 56.400 -0.050 0.000 0.809 298 E CB 0.209 30.006 29.700 0.161 0.000 0.749 298 E HN 0.202 nan 8.360 nan 0.000 0.450 299 E N 0.459 120.669 120.200 0.017 0.000 2.153 299 E HA -0.160 4.187 4.350 -0.006 0.000 0.194 299 E C 1.883 178.475 176.600 -0.013 0.000 0.988 299 E CA 0.614 57.024 56.400 0.016 0.000 0.811 299 E CB -0.350 29.350 29.700 0.000 0.000 0.746 299 E HN 0.317 nan 8.360 nan 0.000 0.466 300 N N 0.587 119.265 118.700 -0.036 0.000 2.069 300 N HA -0.129 4.607 4.740 -0.006 0.000 0.191 300 N C 1.907 177.410 175.510 -0.012 0.000 1.031 300 N CA 1.205 54.234 53.050 -0.034 0.000 0.852 300 N CB -0.302 38.156 38.487 -0.049 0.000 1.018 300 N HN 0.232 nan 8.380 nan 0.000 0.423 301 M N 0.551 120.158 119.600 0.012 0.000 2.175 301 M HA -0.093 4.384 4.480 -0.006 0.000 0.264 301 M C 2.124 178.452 176.300 0.047 0.000 1.063 301 M CA 1.130 56.500 55.300 0.116 0.000 1.119 301 M CB -0.143 32.542 32.600 0.141 0.000 1.377 301 M HN 0.054 nan 8.290 nan 0.000 0.415 302 K N -0.196 120.191 120.400 -0.022 0.000 2.097 302 K HA -0.134 4.182 4.320 -0.006 0.000 0.206 302 K C 1.706 178.189 176.600 -0.196 0.000 1.049 302 K CA 1.635 57.755 56.287 -0.279 0.000 0.933 302 K CB 0.036 32.467 32.500 -0.114 0.000 0.717 302 K HN 0.237 nan 8.250 nan 0.000 0.442 303 T N 0.060 114.552 114.554 -0.103 0.000 2.857 303 T HA -0.076 4.270 4.350 -0.006 0.000 0.266 303 T C 1.693 176.328 174.700 -0.110 0.000 1.048 303 T CA 1.618 63.665 62.100 -0.088 0.000 1.139 303 T CB -0.240 68.595 68.868 -0.055 0.000 0.874 303 T HN 0.321 nan 8.240 nan 0.000 0.455 304 T N 2.614 117.100 114.554 -0.114 0.000 2.684 304 T HA -0.068 4.279 4.350 -0.006 0.000 0.267 304 T C 1.886 176.397 174.700 -0.314 0.000 1.036 304 T CA 0.946 62.934 62.100 -0.186 0.000 1.148 304 T CB -0.481 68.294 68.868 -0.156 0.000 0.863 304 T HN 0.118 nan 8.240 nan 0.000 0.436 305 L N 1.207 122.252 121.223 -0.297 0.000 2.017 305 L HA -0.091 4.245 4.340 -0.006 0.000 0.208 305 L C 2.590 179.353 176.870 -0.179 0.000 1.073 305 L CA 1.898 56.575 54.840 -0.272 0.000 0.745 305 L CB -0.853 41.075 42.059 -0.219 0.000 0.894 305 L HN 0.272 nan 8.230 nan 0.000 0.432 306 Q N -1.295 118.410 119.800 -0.158 0.000 2.061 306 Q HA -0.227 4.110 4.340 -0.006 0.000 0.204 306 Q C 1.921 177.877 176.000 -0.073 0.000 0.984 306 Q CA 2.667 58.410 55.803 -0.100 0.000 0.846 306 Q CB -0.187 28.496 28.738 -0.092 0.000 0.902 306 Q HN 0.585 nan 8.270 nan 0.000 0.421 307 T N 1.541 116.045 114.554 -0.083 0.000 2.746 307 T HA -0.107 4.240 4.350 -0.006 0.000 0.267 307 T C 1.853 176.535 174.700 -0.029 0.000 1.039 307 T CA 1.243 63.311 62.100 -0.053 0.000 1.142 307 T CB -0.189 68.647 68.868 -0.053 0.000 0.866 307 T HN 0.241 nan 8.240 nan 0.000 0.444 308 L N 0.663 121.852 121.223 -0.055 0.000 2.093 308 L HA -0.101 4.235 4.340 -0.006 0.000 0.208 308 L C 2.891 179.811 176.870 0.083 0.000 1.085 308 L CA 1.150 56.009 54.840 0.032 0.000 0.755 308 L CB -0.933 41.071 42.059 -0.092 0.000 0.904 308 L HN 0.285 nan 8.230 nan 0.000 0.435 309 T N -1.114 113.458 114.554 0.029 0.000 2.821 309 T HA -0.200 4.146 4.350 -0.006 0.000 0.267 309 T C 1.889 176.639 174.700 0.084 0.000 1.046 309 T CA 1.115 63.265 62.100 0.083 0.000 1.139 309 T CB -0.095 68.792 68.868 0.031 0.000 0.871 309 T HN 0.364 nan 8.240 nan 0.000 0.454 310 Q N 0.698 120.503 119.800 0.008 0.000 2.084 310 Q HA -0.064 4.272 4.340 -0.006 0.000 0.202 310 Q C 2.394 178.334 176.000 -0.101 0.000 0.978 310 Q CA 1.259 57.043 55.803 -0.031 0.000 0.844 310 Q CB -0.097 28.620 28.738 -0.034 0.000 0.898 310 Q HN 0.459 nan 8.270 nan 0.000 0.426 311 K N -0.147 120.175 120.400 -0.130 0.000 2.057 311 K HA -0.206 4.110 4.320 -0.006 0.000 0.207 311 K C 1.998 178.159 176.600 -0.731 0.000 1.049 311 K CA 1.425 57.510 56.287 -0.336 0.000 0.931 311 K CB -0.329 32.048 32.500 -0.206 0.000 0.714 311 K HN 0.232 nan 8.250 nan 0.000 0.440 312 Y N 1.935 121.858 120.300 -0.628 0.000 2.081 312 Y HA -0.311 4.235 4.550 -0.006 0.000 0.280 312 Y C 2.229 177.972 175.900 -0.260 0.000 1.163 312 Y CA 1.905 59.730 58.100 -0.459 0.000 1.135 312 Y CB -0.510 37.897 38.460 -0.088 0.000 0.970 312 Y HN -0.083 nan 8.280 nan 0.000 0.498 313 S N 0.898 116.270 115.700 -0.546 0.000 2.383 313 S HA -0.210 4.256 4.470 -0.006 0.000 0.229 313 S C 1.662 176.031 174.600 -0.384 0.000 1.030 313 S CA 1.355 59.256 58.200 -0.499 0.000 1.002 313 S CB -0.449 62.673 63.200 -0.129 0.000 0.829 313 S HN 0.591 nan 8.310 nan 0.000 0.467 314 N N 1.929 120.451 118.700 -0.295 0.000 2.166 314 N HA 0.003 4.740 4.740 -0.006 0.000 0.186 314 N C 1.814 177.233 175.510 -0.152 0.000 1.019 314 N CA 1.237 54.175 53.050 -0.187 0.000 0.856 314 N CB -0.649 37.760 38.487 -0.130 0.000 0.993 314 N HN 0.422 nan 8.380 nan 0.000 0.426 315 A N 1.110 123.772 122.820 -0.263 0.000 1.902 315 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 315 A C 2.184 179.718 177.584 -0.083 0.000 1.181 315 A CA 1.718 53.700 52.037 -0.091 0.000 0.623 315 A CB -0.774 18.025 19.000 -0.335 0.000 0.818 315 A HN 0.317 nan 8.150 nan 0.000 0.443 316 N N -0.102 118.387 118.700 -0.351 0.000 2.166 316 N HA -0.096 4.640 4.740 -0.006 0.000 0.186 316 N C 1.845 177.325 175.510 -0.050 0.000 1.019 316 N CA 1.746 54.651 53.050 -0.243 0.000 0.856 316 N CB -0.205 37.968 38.487 -0.523 0.000 0.993 316 N HN 0.340 nan 8.380 nan 0.000 0.426 317 S N -0.008 115.638 115.700 -0.089 0.000 2.368 317 S HA -0.070 4.396 4.470 -0.006 0.000 0.224 317 S C 1.718 176.329 174.600 0.018 0.000 1.029 317 S CA 0.755 58.938 58.200 -0.028 0.000 0.988 317 S CB -0.405 62.763 63.200 -0.054 0.000 0.838 317 S HN 0.397 nan 8.310 nan 0.000 0.462 318 L N 0.788 122.035 121.223 0.039 0.000 2.012 318 L HA -0.124 4.213 4.340 -0.006 0.000 0.210 318 L C 1.978 178.894 176.870 0.077 0.000 1.073 318 L CA 1.913 56.785 54.840 0.054 0.000 0.748 318 L CB -0.999 41.128 42.059 0.113 0.000 0.891 318 L HN 0.362 nan 8.230 nan 0.000 0.431 319 Y N 0.261 120.589 120.300 0.048 0.000 2.145 319 Y HA -0.286 4.260 4.550 -0.006 0.000 0.286 319 Y C 2.431 178.364 175.900 0.055 0.000 1.145 319 Y CA 2.145 60.292 58.100 0.078 0.000 1.148 319 Y CB -0.361 38.166 38.460 0.112 0.000 0.981 319 Y HN 0.502 nan 8.280 nan 0.000 0.507 320 D N -0.482 120.041 120.400 0.204 0.000 2.117 320 D HA -0.207 4.430 4.640 -0.006 0.000 0.197 320 D C 1.710 178.024 176.300 0.022 0.000 0.987 320 D CA 1.663 55.734 54.000 0.119 0.000 0.829 320 D CB -0.257 40.601 40.800 0.097 0.000 0.961 320 D HN 0.277 nan 8.370 nan 0.000 0.460 321 N N -0.262 118.432 118.700 -0.010 0.000 2.223 321 N HA -0.085 4.651 4.740 -0.006 0.000 0.185 321 N C 1.886 177.333 175.510 -0.106 0.000 1.016 321 N CA 0.507 53.527 53.050 -0.050 0.000 0.863 321 N CB -0.207 38.245 38.487 -0.058 0.000 0.983 321 N HN 0.337 nan 8.380 nan 0.000 0.429 322 L N 0.081 121.197 121.223 -0.178 0.000 2.072 322 L HA -0.072 4.265 4.340 -0.006 0.000 0.205 322 L C 2.182 179.021 176.870 -0.050 0.000 1.079 322 L CA 0.538 55.202 54.840 -0.293 0.000 0.752 322 L CB -0.417 41.367 42.059 -0.458 0.000 0.906 322 L HN -0.058 nan 8.230 nan 0.000 0.436 323 V N 0.231 120.103 119.914 -0.070 0.000 2.324 323 V HA -0.343 3.773 4.120 -0.006 0.000 0.250 323 V C 2.482 178.620 176.094 0.074 0.000 1.060 323 V CA 1.916 64.233 62.300 0.027 0.000 1.042 323 V CB -0.577 31.269 31.823 0.038 0.000 0.650 323 V HN 0.432 nan 8.190 nan 0.000 0.450 324 K N -0.336 120.090 120.400 0.043 0.000 2.103 324 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 324 K C 1.993 178.631 176.600 0.062 0.000 1.048 324 K CA 1.484 57.800 56.287 0.049 0.000 0.930 324 K CB -0.450 32.064 32.500 0.024 0.000 0.716 324 K HN 0.367 nan 8.250 nan 0.000 0.444 325 V N 1.811 121.760 119.914 0.058 0.000 2.332 325 V HA -0.257 3.860 4.120 -0.006 0.000 0.248 325 V C 2.188 178.384 176.094 0.170 0.000 1.055 325 V CA 1.646 64.004 62.300 0.096 0.000 1.038 325 V CB -0.506 31.361 31.823 0.074 0.000 0.651 325 V HN 0.279 nan 8.190 nan 0.000 0.450 326 L N -0.328 121.028 121.223 0.222 0.000 2.017 326 L HA -0.157 4.179 4.340 -0.006 0.000 0.208 326 L C 2.684 179.655 176.870 0.169 0.000 1.073 326 L CA 1.782 56.756 54.840 0.222 0.000 0.745 326 L CB -0.730 41.450 42.059 0.202 0.000 0.894 326 L HN 0.291 nan 8.230 nan 0.000 0.432 327 S N -0.203 115.575 115.700 0.130 0.000 2.370 327 S HA -0.188 4.279 4.470 -0.006 0.000 0.226 327 S C 2.204 176.860 174.600 0.093 0.000 1.033 327 S CA 1.684 59.947 58.200 0.106 0.000 1.011 327 S CB -0.231 63.029 63.200 0.099 0.000 0.852 327 S HN 0.634 nan 8.310 nan 0.000 0.457 328 S N 0.932 116.684 115.700 0.087 0.000 2.387 328 S HA -0.076 4.391 4.470 -0.006 0.000 0.226 328 S C 1.894 176.539 174.600 0.076 0.000 1.026 328 S CA 1.421 59.662 58.200 0.068 0.000 0.972 328 S CB -1.008 62.223 63.200 0.051 0.000 0.814 328 S HN 0.425 nan 8.310 nan 0.000 0.477 329 T N 3.016 117.629 114.554 0.099 0.000 2.652 329 T HA 0.046 4.392 4.350 -0.006 0.000 0.267 329 T C 1.735 176.523 174.700 0.147 0.000 1.039 329 T CA 1.726 63.891 62.100 0.108 0.000 1.153 329 T CB -0.558 68.378 68.868 0.114 0.000 0.863 329 T HN 0.394 nan 8.240 nan 0.000 0.428 330 I N 0.914 121.595 120.570 0.184 0.000 2.208 330 I HA -0.197 3.969 4.170 -0.006 0.000 0.245 330 I C 2.796 178.969 176.117 0.094 0.000 1.097 330 I CA 1.027 62.423 61.300 0.160 0.000 1.363 330 I CB -0.403 37.669 38.000 0.120 0.000 1.051 330 I HN 0.237 nan 8.210 nan 0.000 0.413 331 S N -0.111 115.634 115.700 0.074 0.000 2.353 331 S HA -0.268 4.199 4.470 -0.006 0.000 0.222 331 S C 2.313 176.941 174.600 0.045 0.000 1.035 331 S CA 2.176 60.404 58.200 0.048 0.000 1.025 331 S CB -0.397 62.827 63.200 0.040 0.000 0.902 331 S HN 0.496 nan 8.310 nan 0.000 0.440 332 S N 0.345 116.075 115.700 0.051 0.000 2.359 332 S HA -0.092 4.374 4.470 -0.006 0.000 0.224 332 S C 2.100 176.729 174.600 0.048 0.000 1.035 332 S CA 2.041 60.266 58.200 0.043 0.000 1.018 332 S CB -0.817 62.407 63.200 0.040 0.000 0.876 332 S HN 0.605 nan 8.310 nan 0.000 0.448 333 S N 1.008 116.750 115.700 0.070 0.000 2.399 333 S HA 0.061 4.527 4.470 -0.006 0.000 0.231 333 S C 1.723 176.358 174.600 0.059 0.000 1.022 333 S CA 1.071 59.318 58.200 0.078 0.000 0.983 333 S CB -0.390 62.890 63.200 0.133 0.000 0.803 333 S HN 0.444 nan 8.310 nan 0.000 0.480 334 L N 1.121 122.374 121.223 0.050 0.000 2.044 334 L HA -0.063 4.273 4.340 -0.006 0.000 0.205 334 L C 2.635 179.520 176.870 0.024 0.000 1.075 334 L CA 1.038 55.898 54.840 0.032 0.000 0.747 334 L CB -0.320 41.754 42.059 0.025 0.000 0.903 334 L HN 0.147 nan 8.230 nan 0.000 0.435 335 E N -0.134 120.080 120.200 0.024 0.000 2.058 335 E HA -0.135 4.211 4.350 -0.006 0.000 0.194 335 E C 1.262 177.873 176.600 0.017 0.000 0.997 335 E CA 1.343 57.754 56.400 0.017 0.000 0.801 335 E CB -0.707 29.003 29.700 0.016 0.000 0.746 335 E HN 0.527 nan 8.360 nan 0.000 0.450 336 T N 0.000 114.567 114.554 0.021 0.000 3.816 336 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 336 T CA 0.000 62.112 62.100 0.019 0.000 1.349 336 T CB 0.000 68.880 68.868 0.020 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658