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 3b9q_1_A DATA FIRST_RESID 65 DATA SEQUENCE EKVFSGFSKT RENLAVIDEL LLFWNLAETD RVLDELEEAL LVSDFGPKIT DATA SEQUENCE VRIVERLRED IMSGKLKSGS EIKDALKESV LEMLAKXXSK TELQLGFRKP DATA SEQUENCE AVIMIVGVNG GGKTTSLGKL AHRLKNEGTK VLMAAGDTFR AAASDQLEIW DATA SEQUENCE AERTGCEIVV AEXXKAKAAT VLSKAVKRGK EEGYDVVLCD TSGRLHTNYS DATA SEQUENCE LMEELIACKK AVGKIVSGAP NEILLVLDGN TGLNMLPQAR EFNEVVGITG DATA SEQUENCE LILTKLDGSA RGGCVVSVVE ELGIPVKFIG VGEAVEDLQP FDPEAFVNAI DATA SEQUENCE FS 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 65 E HA 0.000 nan 4.350 nan 0.000 0.291 65 E C 0.000 176.686 176.600 0.144 0.000 1.382 65 E CA 0.000 56.434 56.400 0.057 0.000 0.976 65 E CB 0.000 29.703 29.700 0.005 0.000 0.812 66 K N 1.309 121.783 120.400 0.123 0.000 2.283 66 K HA 0.047 4.372 4.320 0.008 0.000 0.202 66 K C 1.997 178.698 176.600 0.170 0.000 1.048 66 K CA 1.369 57.729 56.287 0.122 0.000 0.948 66 K CB 0.233 32.789 32.500 0.093 0.000 0.742 66 K HN 0.071 nan 8.250 nan 0.000 0.458 67 V N 0.287 120.347 119.914 0.244 0.000 2.591 67 V HA -0.154 3.971 4.120 0.008 0.000 0.249 67 V C 1.745 178.053 176.094 0.355 0.000 1.053 67 V CA 1.260 63.760 62.300 0.335 0.000 1.068 67 V CB -0.477 31.562 31.823 0.361 0.000 0.689 67 V HN 0.140 nan 8.190 nan 0.000 0.462 68 F N 1.218 121.242 119.950 0.124 0.000 2.161 68 F HA -0.173 4.361 4.527 0.011 0.000 0.300 68 F C 2.621 178.467 175.800 0.077 0.000 1.089 68 F CA 1.939 59.992 58.000 0.088 0.000 1.282 68 F CB -0.421 38.608 39.000 0.048 0.000 1.010 68 F HN 0.075 nan 8.300 nan 0.000 0.485 69 S N -0.675 115.157 115.700 0.221 0.000 2.395 69 S HA -0.036 4.439 4.470 0.008 0.000 0.225 69 S C 2.441 177.049 174.600 0.014 0.000 1.027 69 S CA 0.865 59.128 58.200 0.104 0.000 0.965 69 S CB -0.943 62.304 63.200 0.079 0.000 0.812 69 S HN 0.471 nan 8.310 nan 0.000 0.482 70 G N 0.328 109.114 108.800 -0.024 0.000 2.475 70 G HA2 -0.172 3.792 3.960 0.008 0.000 0.220 70 G HA3 -0.172 3.792 3.960 0.008 0.000 0.220 70 G C 0.569 175.141 174.900 -0.547 0.000 1.125 70 G CA 0.734 45.664 45.100 -0.283 0.000 0.755 70 G HN 0.544 nan 8.290 nan 0.000 0.565 71 F N 0.334 120.290 119.950 0.011 0.000 2.814 71 F HA 0.211 4.742 4.527 0.006 0.000 0.326 71 F C 2.080 177.820 175.800 -0.101 0.000 1.159 71 F CA -0.103 57.870 58.000 -0.046 0.000 1.234 71 F CB 0.424 39.375 39.000 -0.081 0.000 1.016 71 F HN 0.134 nan 8.300 nan 0.000 0.510 72 S N -0.071 115.652 115.700 0.039 0.000 2.374 72 S HA -0.302 4.173 4.470 0.008 0.000 0.227 72 S C 2.203 176.806 174.600 0.005 0.000 1.037 72 S CA 1.760 59.968 58.200 0.014 0.000 1.024 72 S CB -0.151 63.068 63.200 0.030 0.000 0.861 72 S HN 0.299 nan 8.310 nan 0.000 0.456 73 K N 1.312 121.721 120.400 0.015 0.000 2.103 73 K HA 0.046 4.371 4.320 0.008 0.000 0.204 73 K C 2.186 178.793 176.600 0.011 0.000 1.052 73 K CA 1.861 58.156 56.287 0.014 0.000 0.945 73 K CB -1.177 31.333 32.500 0.016 0.000 0.722 73 K HN 0.516 nan 8.250 nan 0.000 0.443 74 T N 0.422 114.991 114.554 0.026 0.000 2.652 74 T HA -0.194 4.161 4.350 0.008 0.000 0.267 74 T C 1.824 176.471 174.700 -0.088 0.000 1.039 74 T CA 1.740 63.834 62.100 -0.011 0.000 1.153 74 T CB -0.307 68.561 68.868 -0.000 0.000 0.863 74 T HN 0.326 nan 8.240 nan 0.000 0.428 75 R N 1.122 121.546 120.500 -0.126 0.000 2.096 75 R HA -0.165 4.180 4.340 0.008 0.000 0.240 75 R C 2.349 178.602 176.300 -0.078 0.000 1.139 75 R CA 1.900 57.900 56.100 -0.166 0.000 0.952 75 R CB -0.202 29.976 30.300 -0.203 0.000 0.854 75 R HN 0.523 nan 8.270 nan 0.000 0.436 76 E N -0.209 119.969 120.200 -0.037 0.000 2.085 76 E HA -0.195 4.159 4.350 0.008 0.000 0.194 76 E C 1.783 178.384 176.600 0.000 0.000 0.994 76 E CA 1.340 57.736 56.400 -0.006 0.000 0.801 76 E CB -0.097 29.607 29.700 0.006 0.000 0.743 76 E HN 0.433 nan 8.360 nan 0.000 0.453 77 N N 0.485 119.183 118.700 -0.003 0.000 2.250 77 N HA -0.055 4.690 4.740 0.008 0.000 0.181 77 N C 1.821 177.338 175.510 0.011 0.000 1.017 77 N CA 0.671 53.727 53.050 0.010 0.000 0.866 77 N CB -0.053 38.445 38.487 0.019 0.000 0.985 77 N HN 0.148 nan 8.380 nan 0.000 0.429 78 L N 0.567 121.781 121.223 -0.015 0.000 2.395 78 L HA 0.077 4.422 4.340 0.008 0.000 0.218 78 L C 2.167 179.060 176.870 0.039 0.000 1.130 78 L CA 0.211 55.049 54.840 -0.003 0.000 0.826 78 L CB -0.327 41.667 42.059 -0.108 0.000 0.941 78 L HN 0.066 nan 8.230 nan 0.000 0.451 79 A N -0.172 122.663 122.820 0.024 0.000 2.032 79 A HA -0.216 4.109 4.320 0.008 0.000 0.221 79 A C 2.427 180.042 177.584 0.052 0.000 1.165 79 A CA 1.734 53.797 52.037 0.042 0.000 0.645 79 A CB -0.846 18.173 19.000 0.031 0.000 0.807 79 A HN 0.230 nan 8.150 nan 0.000 0.453 80 V N 0.302 120.245 119.914 0.049 0.000 2.453 80 V HA -0.299 3.825 4.120 0.008 0.000 0.252 80 V C 2.214 178.347 176.094 0.065 0.000 1.068 80 V CA 2.332 64.665 62.300 0.056 0.000 1.070 80 V CB -0.489 31.362 31.823 0.047 0.000 0.664 80 V HN 0.628 nan 8.190 nan 0.000 0.461 81 I N 0.047 120.655 120.570 0.064 0.000 2.194 81 I HA -0.254 3.921 4.170 0.008 0.000 0.246 81 I C 2.295 178.445 176.117 0.055 0.000 1.093 81 I CA 2.065 63.400 61.300 0.059 0.000 1.355 81 I CB -0.625 37.414 38.000 0.065 0.000 1.046 81 I HN 0.357 nan 8.210 nan 0.000 0.413 82 D N 0.439 120.873 120.400 0.056 0.000 2.117 82 D HA -0.229 4.416 4.640 0.008 0.000 0.197 82 D C 2.016 178.351 176.300 0.058 0.000 0.987 82 D CA 1.289 55.315 54.000 0.043 0.000 0.829 82 D CB -0.229 40.595 40.800 0.040 0.000 0.961 82 D HN 0.468 nan 8.370 nan 0.000 0.460 83 E N 0.395 120.643 120.200 0.081 0.000 2.047 83 E HA -0.117 4.238 4.350 0.008 0.000 0.191 83 E C 2.398 179.120 176.600 0.203 0.000 0.987 83 E CA 0.383 56.855 56.400 0.121 0.000 0.799 83 E CB -0.041 29.735 29.700 0.127 0.000 0.752 83 E HN 0.181 nan 8.360 nan 0.000 0.449 84 L N 0.669 122.001 121.223 0.181 0.000 2.042 84 L HA -0.225 4.120 4.340 0.008 0.000 0.210 84 L C 2.546 179.570 176.870 0.256 0.000 1.076 84 L CA 0.974 55.949 54.840 0.225 0.000 0.749 84 L CB -0.377 41.761 42.059 0.132 0.000 0.893 84 L HN 0.248 nan 8.230 nan 0.000 0.432 85 L N -0.628 120.691 121.223 0.159 0.000 2.275 85 L HA -0.166 4.179 4.340 0.008 0.000 0.215 85 L C 2.402 179.353 176.870 0.136 0.000 1.119 85 L CA 0.541 55.467 54.840 0.144 0.000 0.790 85 L CB -0.312 41.769 42.059 0.037 0.000 0.919 85 L HN 0.305 nan 8.230 nan 0.000 0.443 86 L N -1.178 120.073 121.223 0.047 0.000 2.127 86 L HA -0.215 4.130 4.340 0.008 0.000 0.211 86 L C 1.680 178.395 176.870 -0.258 0.000 1.089 86 L CA 1.396 56.145 54.840 -0.153 0.000 0.757 86 L CB -0.381 41.477 42.059 -0.335 0.000 0.899 86 L HN 0.228 nan 8.230 nan 0.000 0.434 87 F N -2.454 117.553 119.950 0.095 0.000 2.693 87 F HA 0.072 4.604 4.527 0.008 0.000 0.303 87 F C 0.867 176.717 175.800 0.084 0.000 1.097 87 F CA -0.805 57.236 58.000 0.068 0.000 1.330 87 F CB -0.246 38.780 39.000 0.043 0.000 1.067 87 F HN 0.056 nan 8.300 nan 0.000 0.565 88 W N 3.940 125.302 121.300 0.103 0.000 2.253 88 W HA 0.288 4.953 4.660 0.009 0.000 0.322 88 W C -0.067 176.473 176.519 0.035 0.000 1.342 88 W CA -0.320 57.061 57.345 0.060 0.000 1.218 88 W CB 0.280 29.757 29.460 0.028 0.000 1.205 88 W HN 0.146 nan 8.180 nan 0.000 0.551 89 N N 3.535 121.536 118.700 -1.165 0.000 2.902 89 N HA 0.225 4.970 4.740 0.008 0.000 0.268 89 N C -0.169 174.239 175.510 -1.836 0.000 1.450 89 N CA -0.729 51.325 53.050 -1.659 0.000 0.819 89 N CB 0.350 38.438 38.487 -0.665 0.000 1.540 89 N HN 0.402 nan 8.380 nan 0.000 0.545 90 L N 0.170 120.707 121.223 -1.143 0.000 2.012 90 L HA 0.075 4.420 4.340 0.008 0.000 0.210 90 L C 2.087 178.790 176.870 -0.279 0.000 1.073 90 L CA 2.668 57.238 54.840 -0.449 0.000 0.748 90 L CB -1.239 40.727 42.059 -0.154 0.000 0.891 90 L HN 0.812 nan 8.230 nan 0.000 0.431 91 A N -1.260 121.400 122.820 -0.266 0.000 2.019 91 A HA -0.146 4.178 4.320 0.008 0.000 0.219 91 A C 1.997 179.497 177.584 -0.140 0.000 1.164 91 A CA 1.541 53.485 52.037 -0.155 0.000 0.644 91 A CB -0.507 18.418 19.000 -0.126 0.000 0.805 91 A HN 0.553 nan 8.150 nan 0.000 0.449 92 E N -0.431 119.634 120.200 -0.226 0.000 2.489 92 E HA -0.015 4.339 4.350 0.008 0.000 0.193 92 E C 1.660 178.251 176.600 -0.014 0.000 1.057 92 E CA 0.643 56.967 56.400 -0.126 0.000 0.866 92 E CB -0.545 29.075 29.700 -0.132 0.000 0.916 92 E HN 0.575 nan 8.360 nan 0.000 0.500 93 T N 1.772 116.338 114.554 0.021 0.000 2.635 93 T HA -0.180 4.175 4.350 0.008 0.000 0.267 93 T C 1.202 176.004 174.700 0.170 0.000 1.040 93 T CA 1.758 64.016 62.100 0.263 0.000 1.156 93 T CB -0.130 68.920 68.868 0.303 0.000 0.863 93 T HN 0.135 nan 8.240 nan 0.000 0.430 94 D N 0.238 120.693 120.400 0.091 0.000 2.144 94 D HA -0.034 4.610 4.640 0.008 0.000 0.200 94 D C 2.249 178.582 176.300 0.055 0.000 0.978 94 D CA 0.711 54.749 54.000 0.063 0.000 0.833 94 D CB -0.315 40.508 40.800 0.038 0.000 0.961 94 D HN 0.266 nan 8.370 nan 0.000 0.470 95 R N 0.710 121.238 120.500 0.047 0.000 2.073 95 R HA -0.103 4.242 4.340 0.008 0.000 0.234 95 R C 2.123 178.458 176.300 0.059 0.000 1.134 95 R CA 0.925 57.046 56.100 0.036 0.000 0.952 95 R CB -0.265 30.044 30.300 0.015 0.000 0.850 95 R HN 0.033 nan 8.270 nan 0.000 0.433 96 V N 1.510 121.489 119.914 0.108 0.000 2.343 96 V HA -0.251 3.874 4.120 0.008 0.000 0.247 96 V C 2.392 178.542 176.094 0.094 0.000 1.051 96 V CA 1.624 64.008 62.300 0.140 0.000 1.036 96 V CB -0.370 31.619 31.823 0.277 0.000 0.654 96 V HN 0.351 nan 8.190 nan 0.000 0.451 97 L N -0.340 120.936 121.223 0.089 0.000 2.141 97 L HA -0.164 4.181 4.340 0.008 0.000 0.209 97 L C 2.329 179.215 176.870 0.026 0.000 1.094 97 L CA 1.312 56.178 54.840 0.044 0.000 0.763 97 L CB -0.734 41.350 42.059 0.041 0.000 0.908 97 L HN 0.347 nan 8.230 nan 0.000 0.437 98 D N -0.048 120.370 120.400 0.031 0.000 2.117 98 D HA -0.168 4.477 4.640 0.008 0.000 0.197 98 D C 2.207 178.517 176.300 0.016 0.000 0.987 98 D CA 1.046 55.058 54.000 0.019 0.000 0.829 98 D CB -0.005 40.805 40.800 0.017 0.000 0.961 98 D HN 0.279 nan 8.370 nan 0.000 0.460 99 E N 0.467 120.681 120.200 0.022 0.000 2.072 99 E HA -0.110 4.245 4.350 0.008 0.000 0.191 99 E C 2.423 179.033 176.600 0.017 0.000 0.985 99 E CA 0.097 56.510 56.400 0.021 0.000 0.801 99 E CB -0.467 29.250 29.700 0.028 0.000 0.750 99 E HN 0.297 nan 8.360 nan 0.000 0.452 100 L N 1.364 122.596 121.223 0.014 0.000 2.012 100 L HA -0.242 4.102 4.340 0.008 0.000 0.210 100 L C 2.648 179.501 176.870 -0.028 0.000 1.073 100 L CA 1.811 56.646 54.840 -0.008 0.000 0.748 100 L CB -0.180 41.866 42.059 -0.022 0.000 0.891 100 L HN 0.136 nan 8.230 nan 0.000 0.431 101 E N -0.342 119.846 120.200 -0.020 0.000 2.049 101 E HA -0.359 3.995 4.350 0.008 0.000 0.198 101 E C 2.038 178.635 176.600 -0.004 0.000 1.007 101 E CA 1.847 58.236 56.400 -0.019 0.000 0.809 101 E CB -0.124 29.574 29.700 -0.003 0.000 0.749 101 E HN 0.462 nan 8.360 nan 0.000 0.450 102 E N 0.320 120.525 120.200 0.008 0.000 2.085 102 E HA -0.187 4.167 4.350 0.008 0.000 0.194 102 E C 1.711 178.326 176.600 0.023 0.000 0.994 102 E CA 1.618 58.029 56.400 0.018 0.000 0.801 102 E CB -0.442 29.268 29.700 0.017 0.000 0.743 102 E HN 0.382 nan 8.360 nan 0.000 0.453 103 A N 0.313 123.142 122.820 0.014 0.000 1.902 103 A HA -0.129 4.196 4.320 0.008 0.000 0.217 103 A C 2.349 179.948 177.584 0.025 0.000 1.181 103 A CA 1.503 53.553 52.037 0.021 0.000 0.623 103 A CB -0.768 18.243 19.000 0.019 0.000 0.818 103 A HN 0.336 nan 8.150 nan 0.000 0.443 104 L N -0.682 120.519 121.223 -0.037 0.000 2.046 104 L HA -0.194 4.151 4.340 0.008 0.000 0.208 104 L C 2.553 179.522 176.870 0.165 0.000 1.077 104 L CA 1.132 55.918 54.840 -0.090 0.000 0.747 104 L CB -0.599 41.244 42.059 -0.360 0.000 0.896 104 L HN 0.364 nan 8.230 nan 0.000 0.432 105 L N -1.119 120.166 121.223 0.103 0.000 2.083 105 L HA -0.183 4.162 4.340 0.008 0.000 0.209 105 L C 2.528 179.470 176.870 0.119 0.000 1.083 105 L CA 0.705 55.619 54.840 0.123 0.000 0.752 105 L CB -0.555 41.548 42.059 0.074 0.000 0.899 105 L HN 0.042 nan 8.230 nan 0.000 0.433 106 V N -1.067 118.905 119.914 0.096 0.000 2.392 106 V HA -0.255 3.870 4.120 0.008 0.000 0.249 106 V C 2.070 178.223 176.094 0.098 0.000 1.059 106 V CA 1.908 64.255 62.300 0.080 0.000 1.051 106 V CB -0.274 31.584 31.823 0.058 0.000 0.658 106 V HN 0.357 nan 8.190 nan 0.000 0.455 107 S N -1.132 114.661 115.700 0.155 0.000 2.710 107 S HA 0.069 4.544 4.470 0.008 0.000 0.224 107 S C 0.603 175.288 174.600 0.142 0.000 0.948 107 S CA 0.229 58.529 58.200 0.165 0.000 0.949 107 S CB -0.372 62.960 63.200 0.220 0.000 0.778 107 S HN 0.674 nan 8.310 nan 0.000 0.498 108 D N 0.057 120.540 120.400 0.139 0.000 3.017 108 D HA -0.154 4.491 4.640 0.008 0.000 0.220 108 D C -0.866 175.437 176.300 0.006 0.000 1.141 108 D CA 0.432 54.468 54.000 0.060 0.000 0.848 108 D CB -1.793 39.009 40.800 0.004 0.000 1.102 108 D HN 0.374 nan 8.370 nan 0.000 0.427 109 F N 0.773 120.742 119.950 0.031 0.000 2.504 109 F HA 0.413 4.944 4.527 0.008 0.000 0.369 109 F C 1.994 177.813 175.800 0.032 0.000 1.082 109 F CA 0.636 58.660 58.000 0.039 0.000 1.216 109 F CB 0.635 39.666 39.000 0.053 0.000 1.108 109 F HN -0.032 nan 8.300 nan 0.000 0.554 110 G N 4.456 113.351 108.800 0.158 0.000 2.636 110 G HA2 0.175 4.140 3.960 0.008 0.000 0.246 110 G HA3 0.175 4.140 3.960 0.008 0.000 0.246 110 G C -1.538 173.429 174.900 0.111 0.000 1.216 110 G CA -1.000 44.162 45.100 0.104 0.000 0.854 110 G HN 0.455 nan 8.290 nan 0.000 0.572 111 P HA -0.127 nan 4.420 nan 0.000 0.216 111 P C 1.434 178.770 177.300 0.059 0.000 1.150 111 P CA 1.307 64.445 63.100 0.063 0.000 0.837 111 P CB 0.256 31.982 31.700 0.044 0.000 0.786 112 K N -0.020 120.413 120.400 0.055 0.000 2.026 112 K HA -0.121 4.203 4.320 0.008 0.000 0.208 112 K C 2.390 179.026 176.600 0.059 0.000 1.048 112 K CA 1.775 58.090 56.287 0.047 0.000 0.929 112 K CB -0.656 31.867 32.500 0.039 0.000 0.713 112 K HN 0.271 nan 8.250 nan 0.000 0.439 113 I N -1.479 119.143 120.570 0.086 0.000 2.353 113 I HA -0.146 4.028 4.170 0.008 0.000 0.248 113 I C 1.882 178.063 176.117 0.107 0.000 1.119 113 I CA 1.290 62.657 61.300 0.112 0.000 1.417 113 I CB -0.669 37.429 38.000 0.163 0.000 1.078 113 I HN -0.096 nan 8.210 nan 0.000 0.421 114 T N 1.540 116.160 114.554 0.110 0.000 2.684 114 T HA -0.102 4.253 4.350 0.008 0.000 0.267 114 T C 2.040 176.752 174.700 0.019 0.000 1.036 114 T CA 1.963 64.094 62.100 0.051 0.000 1.148 114 T CB -0.366 68.537 68.868 0.058 0.000 0.863 114 T HN 0.259 nan 8.240 nan 0.000 0.436 115 V N 1.171 121.102 119.914 0.029 0.000 2.453 115 V HA -0.102 4.023 4.120 0.008 0.000 0.247 115 V C 2.565 178.666 176.094 0.012 0.000 1.048 115 V CA 1.551 63.861 62.300 0.017 0.000 1.049 115 V CB -0.610 31.225 31.823 0.020 0.000 0.672 115 V HN 0.338 nan 8.190 nan 0.000 0.457 116 R N 0.160 120.673 120.500 0.021 0.000 2.080 116 R HA -0.175 4.169 4.340 0.008 0.000 0.236 116 R C 2.274 178.577 176.300 0.004 0.000 1.137 116 R CA 2.078 58.188 56.100 0.017 0.000 0.943 116 R CB -0.378 29.939 30.300 0.029 0.000 0.846 116 R HN 0.452 nan 8.270 nan 0.000 0.431 117 I N 0.010 120.581 120.570 0.002 0.000 2.127 117 I HA -0.286 3.888 4.170 0.008 0.000 0.241 117 I C 2.268 178.356 176.117 -0.048 0.000 1.075 117 I CA 1.233 62.516 61.300 -0.029 0.000 1.334 117 I CB -0.193 37.778 38.000 -0.049 0.000 1.040 117 I HN 0.074 nan 8.210 nan 0.000 0.405 118 V N 0.264 120.154 119.914 -0.041 0.000 2.358 118 V HA -0.200 3.925 4.120 0.008 0.000 0.246 118 V C 2.457 178.536 176.094 -0.024 0.000 1.047 118 V CA 1.598 63.875 62.300 -0.039 0.000 1.035 118 V CB -0.597 31.209 31.823 -0.027 0.000 0.658 118 V HN 0.367 nan 8.190 nan 0.000 0.452 119 E N 0.028 120.220 120.200 -0.013 0.000 2.150 119 E HA -0.176 4.178 4.350 0.008 0.000 0.193 119 E C 2.272 178.865 176.600 -0.011 0.000 0.985 119 E CA 0.966 57.363 56.400 -0.006 0.000 0.814 119 E CB -0.296 29.404 29.700 0.001 0.000 0.752 119 E HN 0.505 nan 8.360 nan 0.000 0.466 120 R N 0.420 120.909 120.500 -0.019 0.000 2.066 120 R HA -0.043 4.302 4.340 0.008 0.000 0.232 120 R C 2.546 178.822 176.300 -0.039 0.000 1.131 120 R CA 0.803 56.887 56.100 -0.025 0.000 0.955 120 R CB -0.244 30.040 30.300 -0.027 0.000 0.851 120 R HN 0.110 nan 8.270 nan 0.000 0.432 121 L N 0.195 121.384 121.223 -0.056 0.000 2.013 121 L HA -0.256 4.089 4.340 0.008 0.000 0.212 121 L C 2.871 179.711 176.870 -0.050 0.000 1.073 121 L CA 1.801 56.595 54.840 -0.078 0.000 0.753 121 L CB -0.552 41.444 42.059 -0.105 0.000 0.890 121 L HN 0.271 nan 8.230 nan 0.000 0.432 122 R N 0.329 120.817 120.500 -0.020 0.000 2.083 122 R HA -0.207 4.137 4.340 0.008 0.000 0.237 122 R C 2.196 178.505 176.300 0.016 0.000 1.137 122 R CA 1.870 57.977 56.100 0.012 0.000 0.951 122 R CB -0.152 30.160 30.300 0.019 0.000 0.851 122 R HN 0.409 nan 8.270 nan 0.000 0.434 123 E N 0.126 120.328 120.200 0.004 0.000 2.086 123 E HA -0.238 4.117 4.350 0.008 0.000 0.205 123 E C 1.654 178.254 176.600 -0.001 0.000 1.027 123 E CA 1.974 58.376 56.400 0.003 0.000 0.830 123 E CB -0.120 29.578 29.700 -0.004 0.000 0.751 123 E HN 0.415 nan 8.360 nan 0.000 0.456 124 D N -0.068 120.321 120.400 -0.018 0.000 2.234 124 D HA -0.037 4.608 4.640 0.008 0.000 0.205 124 D C 1.953 178.239 176.300 -0.022 0.000 0.962 124 D CA 0.571 54.555 54.000 -0.027 0.000 0.855 124 D CB -0.036 40.733 40.800 -0.051 0.000 0.951 124 D HN 0.202 nan 8.370 nan 0.000 0.500 125 I N 0.491 121.050 120.570 -0.017 0.000 2.202 125 I HA -0.225 3.950 4.170 0.008 0.000 0.242 125 I C 2.191 178.362 176.117 0.090 0.000 1.091 125 I CA 0.765 62.086 61.300 0.035 0.000 1.368 125 I CB -0.128 37.916 38.000 0.074 0.000 1.058 125 I HN -0.044 nan 8.210 nan 0.000 0.410 126 M N 0.411 120.053 119.600 0.070 0.000 2.213 126 M HA -0.121 4.364 4.480 0.008 0.000 0.263 126 M C 2.487 178.815 176.300 0.047 0.000 1.062 126 M CA 1.704 57.042 55.300 0.065 0.000 1.105 126 M CB -1.425 31.204 32.600 0.048 0.000 1.385 126 M HN 0.351 nan 8.290 nan 0.000 0.417 127 S N -0.977 114.742 115.700 0.031 0.000 2.562 127 S HA 0.260 4.735 4.470 0.008 0.000 0.221 127 S C 1.538 176.152 174.600 0.024 0.000 0.975 127 S CA 0.601 58.814 58.200 0.022 0.000 0.918 127 S CB -0.402 62.804 63.200 0.010 0.000 0.772 127 S HN 0.658 nan 8.310 nan 0.000 0.531 128 G N 1.558 110.379 108.800 0.035 0.000 2.143 128 G HA2 -0.295 3.670 3.960 0.008 0.000 0.249 128 G HA3 -0.295 3.670 3.960 0.008 0.000 0.249 128 G C 0.727 175.637 174.900 0.017 0.000 0.981 128 G CA 0.476 45.600 45.100 0.040 0.000 0.665 128 G HN 0.549 nan 8.290 nan 0.000 0.528 129 K N -0.762 119.637 120.400 -0.002 0.000 2.148 129 K HA 0.173 4.497 4.320 0.008 0.000 0.204 129 K C 0.976 177.550 176.600 -0.043 0.000 1.050 129 K CA 0.746 57.020 56.287 -0.021 0.000 0.942 129 K CB 0.065 32.548 32.500 -0.027 0.000 0.724 129 K HN 0.438 nan 8.250 nan 0.000 0.446 130 L N 1.190 122.376 121.223 -0.061 0.000 2.316 130 L HA 0.263 4.608 4.340 0.008 0.000 0.280 130 L C 0.293 177.085 176.870 -0.131 0.000 1.006 130 L CA -0.293 54.467 54.840 -0.133 0.000 0.836 130 L CB 1.630 43.568 42.059 -0.202 0.000 1.221 130 L HN -0.059 nan 8.230 nan 0.000 0.418 131 K N 1.297 121.636 120.400 -0.102 0.000 2.447 131 K HA 0.207 4.532 4.320 0.008 0.000 0.205 131 K C -0.053 176.605 176.600 0.095 0.000 1.059 131 K CA -0.041 56.279 56.287 0.056 0.000 1.065 131 K CB 1.219 33.773 32.500 0.091 0.000 0.885 131 K HN 0.644 nan 8.250 nan 0.000 0.545 132 S N -2.373 113.227 115.700 -0.166 0.000 2.570 132 S HA 0.373 4.848 4.470 0.008 0.000 0.270 132 S C 0.949 175.376 174.600 -0.288 0.000 1.149 132 S CA -0.558 57.607 58.200 -0.058 0.000 0.837 132 S CB 1.351 64.554 63.200 0.005 0.000 1.124 132 S HN 0.056 nan 8.310 nan 0.000 0.465 133 G N 1.480 110.215 108.800 -0.108 0.000 2.442 133 G HA2 -0.192 3.773 3.960 0.008 0.000 0.219 133 G HA3 -0.192 3.773 3.960 0.008 0.000 0.219 133 G C 1.572 176.381 174.900 -0.152 0.000 1.141 133 G CA 1.382 46.393 45.100 -0.149 0.000 0.763 133 G HN 1.317 nan 8.290 nan 0.000 0.554 134 S N 0.569 116.209 115.700 -0.100 0.000 2.368 134 S HA -0.066 4.409 4.470 0.008 0.000 0.224 134 S C 1.985 176.508 174.600 -0.128 0.000 1.029 134 S CA 1.602 59.746 58.200 -0.092 0.000 0.988 134 S CB -0.354 62.812 63.200 -0.056 0.000 0.838 134 S HN 0.571 nan 8.310 nan 0.000 0.462 135 E N 1.210 121.321 120.200 -0.149 0.000 2.072 135 E HA -0.032 4.322 4.350 0.008 0.000 0.191 135 E C 2.076 178.550 176.600 -0.210 0.000 0.985 135 E CA 1.389 57.694 56.400 -0.159 0.000 0.801 135 E CB -0.422 29.187 29.700 -0.152 0.000 0.750 135 E HN 0.592 nan 8.360 nan 0.000 0.452 136 I N 1.166 121.559 120.570 -0.294 0.000 2.163 136 I HA -0.292 3.883 4.170 0.008 0.000 0.243 136 I C 2.493 178.454 176.117 -0.259 0.000 1.085 136 I CA 1.060 62.167 61.300 -0.323 0.000 1.347 136 I CB -0.214 37.501 38.000 -0.476 0.000 1.044 136 I HN -0.010 nan 8.210 nan 0.000 0.408 137 K N 1.248 121.512 120.400 -0.227 0.000 2.032 137 K HA -0.211 4.113 4.320 0.008 0.000 0.209 137 K C 1.690 178.143 176.600 -0.245 0.000 1.048 137 K CA 1.821 57.975 56.287 -0.221 0.000 0.927 137 K CB -0.286 32.123 32.500 -0.152 0.000 0.712 137 K HN 0.210 nan 8.250 nan 0.000 0.441 138 D N -0.206 120.082 120.400 -0.186 0.000 2.144 138 D HA -0.085 4.559 4.640 0.008 0.000 0.200 138 D C 1.706 177.902 176.300 -0.174 0.000 0.978 138 D CA 1.340 55.243 54.000 -0.162 0.000 0.833 138 D CB -0.215 40.518 40.800 -0.111 0.000 0.961 138 D HN 0.347 nan 8.370 nan 0.000 0.470 139 A N 0.857 123.571 122.820 -0.177 0.000 1.933 139 A HA -0.149 4.176 4.320 0.008 0.000 0.218 139 A C 2.143 179.611 177.584 -0.193 0.000 1.175 139 A CA 0.958 52.898 52.037 -0.162 0.000 0.628 139 A CB -0.608 18.297 19.000 -0.158 0.000 0.814 139 A HN 0.254 nan 8.150 nan 0.000 0.444 140 L N -0.077 120.985 121.223 -0.268 0.000 2.017 140 L HA -0.132 4.212 4.340 0.008 0.000 0.208 140 L C 2.169 178.779 176.870 -0.433 0.000 1.073 140 L CA 2.337 56.964 54.840 -0.356 0.000 0.745 140 L CB -0.625 41.158 42.059 -0.460 0.000 0.894 140 L HN 0.340 nan 8.230 nan 0.000 0.432 141 K N -0.372 119.731 120.400 -0.494 0.000 2.063 141 K HA -0.201 4.123 4.320 0.008 0.000 0.208 141 K C 2.009 178.526 176.600 -0.138 0.000 1.048 141 K CA 1.955 58.019 56.287 -0.372 0.000 0.928 141 K CB -0.252 32.090 32.500 -0.264 0.000 0.713 141 K HN 0.491 nan 8.250 nan 0.000 0.442 142 E N 0.543 120.670 120.200 -0.122 0.000 2.077 142 E HA -0.182 4.173 4.350 0.008 0.000 0.193 142 E C 2.226 178.806 176.600 -0.034 0.000 0.989 142 E CA 1.645 58.008 56.400 -0.061 0.000 0.800 142 E CB -0.058 29.602 29.700 -0.065 0.000 0.746 142 E HN 0.353 nan 8.360 nan 0.000 0.452 143 S N 0.557 116.223 115.700 -0.056 0.000 2.356 143 S HA -0.143 4.331 4.470 0.008 0.000 0.223 143 S C 2.247 176.871 174.600 0.039 0.000 1.032 143 S CA 1.217 59.405 58.200 -0.019 0.000 1.005 143 S CB -0.672 62.503 63.200 -0.042 0.000 0.867 143 S HN 0.055 nan 8.310 nan 0.000 0.449 144 V N 2.086 122.039 119.914 0.065 0.000 2.261 144 V HA -0.113 4.012 4.120 0.008 0.000 0.246 144 V C 2.539 178.740 176.094 0.178 0.000 1.047 144 V CA 1.793 64.211 62.300 0.196 0.000 1.015 144 V CB -1.020 31.024 31.823 0.369 0.000 0.642 144 V HN 0.457 nan 8.190 nan 0.000 0.446 145 L N 0.485 121.787 121.223 0.132 0.000 2.043 145 L HA -0.221 4.123 4.340 0.008 0.000 0.212 145 L C 2.396 179.314 176.870 0.080 0.000 1.075 145 L CA 2.038 56.945 54.840 0.111 0.000 0.752 145 L CB -0.798 41.301 42.059 0.067 0.000 0.891 145 L HN 0.410 nan 8.230 nan 0.000 0.432 146 E N -1.146 119.087 120.200 0.055 0.000 2.110 146 E HA -0.250 4.105 4.350 0.008 0.000 0.193 146 E C 2.179 178.808 176.600 0.048 0.000 0.988 146 E CA 1.639 58.063 56.400 0.039 0.000 0.804 146 E CB -0.248 29.465 29.700 0.022 0.000 0.745 146 E HN 0.548 nan 8.360 nan 0.000 0.458 147 M N 0.209 119.848 119.600 0.066 0.000 2.229 147 M HA -0.133 4.351 4.480 0.008 0.000 0.264 147 M C 2.107 178.445 176.300 0.062 0.000 1.063 147 M CA 1.126 56.466 55.300 0.066 0.000 1.114 147 M CB -0.025 32.629 32.600 0.091 0.000 1.387 147 M HN 0.132 nan 8.290 nan 0.000 0.420 148 L N -0.762 120.512 121.223 0.085 0.000 2.131 148 L HA -0.034 4.310 4.340 0.008 0.000 0.206 148 L C 1.980 178.889 176.870 0.065 0.000 1.087 148 L CA 0.716 55.607 54.840 0.085 0.000 0.767 148 L CB -0.296 41.852 42.059 0.148 0.000 0.917 148 L HN 0.212 nan 8.230 nan 0.000 0.441 149 A N -1.212 121.641 122.820 0.055 0.000 2.545 149 A HA 0.167 4.492 4.320 0.008 0.000 0.277 149 A C 0.593 178.191 177.584 0.023 0.000 1.301 149 A CA -0.259 51.800 52.037 0.036 0.000 0.935 149 A CB -0.054 18.964 19.000 0.030 0.000 1.093 149 A HN -0.015 nan 8.150 nan 0.000 0.519 154 K N 2.085 122.477 120.400 -0.014 0.000 4.838 154 K HA -0.176 4.149 4.320 0.008 0.000 0.300 154 K C 0.990 177.569 176.600 -0.034 0.000 0.861 154 K CA 0.951 57.223 56.287 -0.024 0.000 0.929 154 K CB -1.730 30.756 32.500 -0.024 0.000 1.772 154 K HN 0.790 nan 8.250 nan 0.000 0.422 155 T N -2.253 112.278 114.554 -0.038 0.000 3.055 155 T HA -0.054 4.301 4.350 0.008 0.000 0.265 155 T C 0.705 175.332 174.700 -0.120 0.000 1.111 155 T CA 0.266 62.330 62.100 -0.059 0.000 1.118 155 T CB 0.220 69.075 68.868 -0.022 0.000 0.909 155 T HN 0.470 nan 8.240 nan 0.000 0.501 156 E N 0.618 120.761 120.200 -0.095 0.000 2.390 156 E HA 0.335 4.690 4.350 0.008 0.000 0.261 156 E C -0.291 176.269 176.600 -0.067 0.000 1.076 156 E CA -0.491 55.850 56.400 -0.100 0.000 0.905 156 E CB 0.582 30.244 29.700 -0.064 0.000 0.984 156 E HN 0.372 nan 8.360 nan 0.000 0.427 157 L N 3.127 124.333 121.223 -0.028 0.000 2.490 157 L HA -0.064 4.281 4.340 0.008 0.000 0.274 157 L C 0.247 177.104 176.870 -0.023 0.000 1.201 157 L CA 0.235 55.086 54.840 0.017 0.000 0.869 157 L CB 0.275 42.383 42.059 0.081 0.000 1.123 157 L HN 0.378 nan 8.230 nan 0.000 0.484 158 Q N 5.299 125.082 119.800 -0.029 0.000 2.636 158 Q HA 0.262 4.606 4.340 0.008 0.000 0.233 158 Q C 0.478 176.438 176.000 -0.066 0.000 1.143 158 Q CA 0.012 55.782 55.803 -0.056 0.000 0.969 158 Q CB 1.085 29.797 28.738 -0.043 0.000 1.185 158 Q HN 0.671 nan 8.270 nan 0.000 0.546 159 L N -0.535 120.632 121.223 -0.094 0.000 2.585 159 L HA 0.175 4.520 4.340 0.008 0.000 0.226 159 L C 1.182 177.964 176.870 -0.147 0.000 1.113 159 L CA 0.302 55.087 54.840 -0.092 0.000 0.876 159 L CB -0.169 41.849 42.059 -0.068 0.000 1.072 159 L HN 0.723 nan 8.230 nan 0.000 0.468 160 G N 1.081 109.733 108.800 -0.247 0.000 2.582 160 G HA2 -0.368 3.597 3.960 0.008 0.000 0.288 160 G HA3 -0.368 3.597 3.960 0.008 0.000 0.288 160 G C 0.117 174.681 174.900 -0.560 0.000 1.247 160 G CA 0.746 45.636 45.100 -0.350 0.000 0.972 160 G HN 0.150 nan 8.290 nan 0.000 0.557 161 F N 0.279 120.238 119.950 0.014 0.000 2.784 161 F HA 0.360 4.891 4.527 0.007 0.000 0.316 161 F C 1.907 177.716 175.800 0.015 0.000 1.026 161 F CA -0.031 57.977 58.000 0.014 0.000 1.188 161 F CB 0.110 39.116 39.000 0.011 0.000 0.999 161 F HN 0.218 nan 8.300 nan 0.000 0.605 162 R N 2.079 122.688 120.500 0.182 0.000 2.623 162 R HA 0.258 4.603 4.340 0.008 0.000 0.271 162 R C -0.428 175.919 176.300 0.079 0.000 1.043 162 R CA 0.355 56.522 56.100 0.112 0.000 1.083 162 R CB 0.465 30.813 30.300 0.081 0.000 0.974 162 R HN 0.040 nan 8.270 nan 0.000 0.436 163 K N 3.026 123.469 120.400 0.071 0.000 2.259 163 K HA 0.402 4.727 4.320 0.008 0.000 0.252 163 K C -2.258 174.377 176.600 0.058 0.000 0.936 163 K CA -1.723 54.603 56.287 0.065 0.000 0.810 163 K CB 1.806 34.348 32.500 0.070 0.000 1.143 163 K HN 0.393 nan 8.250 nan 0.000 0.427 164 P HA 0.213 nan 4.420 nan 0.000 0.286 164 P C -1.106 176.217 177.300 0.038 0.000 1.261 164 P CA -0.627 62.510 63.100 0.062 0.000 0.821 164 P CB 1.287 33.031 31.700 0.073 0.000 1.013 165 A N 2.450 125.288 122.820 0.030 0.000 2.462 165 A HA 0.374 4.699 4.320 0.008 0.000 0.243 165 A C -0.003 177.584 177.584 0.005 0.000 1.076 165 A CA -0.124 51.920 52.037 0.011 0.000 0.773 165 A CB -0.142 18.858 19.000 0.000 0.000 1.010 165 A HN 0.383 nan 8.150 nan 0.000 0.493 166 V N 4.108 124.021 119.914 -0.003 0.000 2.444 166 V HA 0.400 4.525 4.120 0.008 0.000 0.294 166 V C -0.284 175.801 176.094 -0.016 0.000 1.022 166 V CA -0.115 62.177 62.300 -0.012 0.000 0.850 166 V CB 1.186 33.003 31.823 -0.010 0.000 0.992 166 V HN 0.705 nan 8.190 nan 0.000 0.426 167 I N 5.376 125.931 120.570 -0.025 0.000 2.406 167 I HA 0.496 4.671 4.170 0.008 0.000 0.290 167 I C -0.242 175.853 176.117 -0.037 0.000 0.999 167 I CA -0.380 60.903 61.300 -0.028 0.000 1.124 167 I CB 1.847 39.827 38.000 -0.032 0.000 1.289 167 I HN 0.445 nan 8.210 nan 0.000 0.441 168 M N 6.449 126.029 119.600 -0.033 0.000 2.238 168 M HA 0.499 4.984 4.480 0.008 0.000 0.350 168 M C -0.746 175.523 176.300 -0.053 0.000 1.138 168 M CA -0.566 54.712 55.300 -0.037 0.000 1.040 168 M CB 1.607 34.194 32.600 -0.022 0.000 1.639 168 M HN 0.303 nan 8.290 nan 0.000 0.451 169 I N 4.488 125.017 120.570 -0.068 0.000 2.354 169 I HA 0.560 4.735 4.170 0.008 0.000 0.292 169 I C -0.117 175.946 176.117 -0.090 0.000 0.989 169 I CA -0.776 60.469 61.300 -0.092 0.000 1.188 169 I CB 1.102 39.033 38.000 -0.115 0.000 1.342 169 I HN 0.509 nan 8.210 nan 0.000 0.457 170 V N 2.548 122.383 119.914 -0.132 0.000 3.040 170 V HA 1.131 5.255 4.120 0.008 0.000 0.312 170 V C -0.244 175.671 176.094 -0.299 0.000 1.115 170 V CA -0.400 61.807 62.300 -0.155 0.000 0.998 170 V CB 1.913 33.675 31.823 -0.102 0.000 1.042 170 V HN 1.084 nan 8.190 nan 0.000 0.433 171 G N 0.640 109.279 108.800 -0.268 0.000 2.339 171 G HA2 0.589 4.554 3.960 0.008 0.000 0.302 171 G HA3 0.589 4.554 3.960 0.008 0.000 0.302 171 G C -0.997 173.871 174.900 -0.052 0.000 1.425 171 G CA 0.064 44.981 45.100 -0.306 0.000 0.899 171 G HN 2.096 nan 8.290 nan 0.000 0.619 172 V N -1.186 118.726 119.914 -0.003 0.000 3.109 172 V HA 0.744 4.868 4.120 0.008 0.000 0.317 172 V C 0.412 176.499 176.094 -0.011 0.000 1.074 172 V CA -1.344 60.979 62.300 0.039 0.000 1.033 172 V CB 1.412 33.288 31.823 0.088 0.000 1.111 172 V HN 0.686 nan 8.190 nan 0.000 0.458 173 N N 1.003 119.687 118.700 -0.026 0.000 2.454 173 N HA 0.403 5.148 4.740 0.008 0.000 0.254 173 N C 1.118 176.614 175.510 -0.023 0.000 1.228 173 N CA 1.355 54.389 53.050 -0.025 0.000 0.900 173 N CB 0.819 39.283 38.487 -0.038 0.000 1.089 173 N HN 1.496 nan 8.380 nan 0.000 0.449 174 G N 0.321 109.112 108.800 -0.016 0.000 2.213 174 G HA2 -0.224 3.740 3.960 0.008 0.000 0.236 174 G HA3 -0.224 3.740 3.960 0.008 0.000 0.236 174 G C 0.946 175.834 174.900 -0.019 0.000 0.991 174 G CA 0.347 45.439 45.100 -0.013 0.000 0.629 174 G HN 0.765 nan 8.290 nan 0.000 0.517 175 G N 0.214 108.996 108.800 -0.029 0.000 2.777 175 G HA2 0.496 4.460 3.960 0.008 0.000 0.211 175 G HA3 0.496 4.460 3.960 0.008 0.000 0.211 175 G C 1.604 176.474 174.900 -0.051 0.000 1.149 175 G CA 1.615 46.688 45.100 -0.045 0.000 0.785 175 G HN 2.033 nan 8.290 nan 0.000 0.536 176 G N 0.520 109.296 108.800 -0.040 0.000 2.225 176 G HA2 -0.314 3.651 3.960 0.008 0.000 0.264 176 G HA3 -0.314 3.651 3.960 0.008 0.000 0.264 176 G C 0.951 175.805 174.900 -0.076 0.000 1.060 176 G CA 0.947 46.021 45.100 -0.045 0.000 0.833 176 G HN 0.662 nan 8.290 nan 0.000 0.498 177 K N -0.660 119.695 120.400 -0.075 0.000 1.991 177 K HA -0.146 4.179 4.320 0.008 0.000 0.212 177 K C 2.485 179.017 176.600 -0.114 0.000 1.049 177 K CA 2.236 58.464 56.287 -0.098 0.000 0.932 177 K CB -0.412 32.040 32.500 -0.080 0.000 0.717 177 K HN 0.324 nan 8.250 nan 0.000 0.441 178 T N 0.412 114.920 114.554 -0.076 0.000 2.777 178 T HA -0.094 4.260 4.350 0.008 0.000 0.266 178 T C 1.847 176.444 174.700 -0.172 0.000 1.040 178 T CA 1.824 63.876 62.100 -0.081 0.000 1.141 178 T CB -0.418 68.454 68.868 0.006 0.000 0.868 178 T HN 0.401 nan 8.240 nan 0.000 0.444 179 T N 1.958 116.447 114.554 -0.108 0.000 2.708 179 T HA -0.098 4.257 4.350 0.008 0.000 0.266 179 T C 2.421 176.870 174.700 -0.419 0.000 1.037 179 T CA 1.470 63.480 62.100 -0.150 0.000 1.146 179 T CB -0.422 68.465 68.868 0.031 0.000 0.865 179 T HN 0.311 nan 8.240 nan 0.000 0.435 180 S N 1.281 116.805 115.700 -0.294 0.000 2.368 180 S HA 0.013 4.488 4.470 0.008 0.000 0.225 180 S C 1.957 176.305 174.600 -0.420 0.000 1.030 180 S CA 0.717 58.720 58.200 -0.328 0.000 0.999 180 S CB -0.526 62.536 63.200 -0.230 0.000 0.844 180 S HN 0.394 nan 8.310 nan 0.000 0.459 181 L N 1.494 122.490 121.223 -0.378 0.000 2.012 181 L HA -0.114 4.230 4.340 0.008 0.000 0.210 181 L C 2.410 178.980 176.870 -0.501 0.000 1.073 181 L CA 1.710 56.336 54.840 -0.357 0.000 0.748 181 L CB -1.059 40.851 42.059 -0.249 0.000 0.891 181 L HN 0.421 nan 8.230 nan 0.000 0.431 182 G N -0.308 107.989 108.800 -0.840 0.000 2.446 182 G HA2 -0.291 3.674 3.960 0.008 0.000 0.217 182 G HA3 -0.291 3.674 3.960 0.008 0.000 0.217 182 G C 1.596 175.825 174.900 -1.118 0.000 1.168 182 G CA 0.989 45.273 45.100 -1.358 0.000 0.771 182 G HN 0.382 nan 8.290 nan 0.000 0.551 183 K N -0.439 119.327 120.400 -1.056 0.000 2.097 183 K HA -0.010 4.315 4.320 0.008 0.000 0.206 183 K C 2.376 178.787 176.600 -0.315 0.000 1.049 183 K CA 0.897 56.860 56.287 -0.540 0.000 0.933 183 K CB -0.278 31.982 32.500 -0.400 0.000 0.717 183 K HN 0.279 nan 8.250 nan 0.000 0.442 184 L N 1.117 122.102 121.223 -0.396 0.000 2.083 184 L HA -0.104 4.241 4.340 0.008 0.000 0.209 184 L C 2.196 178.950 176.870 -0.195 0.000 1.083 184 L CA 1.627 56.251 54.840 -0.360 0.000 0.752 184 L CB -0.571 41.222 42.059 -0.444 0.000 0.899 184 L HN 0.102 nan 8.230 nan 0.000 0.433 185 A N -1.539 121.177 122.820 -0.174 0.000 1.930 185 A HA -0.263 4.062 4.320 0.008 0.000 0.217 185 A C 2.366 179.952 177.584 0.003 0.000 1.175 185 A CA 1.544 53.536 52.037 -0.075 0.000 0.627 185 A CB -1.059 17.904 19.000 -0.062 0.000 0.815 185 A HN 0.703 nan 8.150 nan 0.000 0.443 186 H N 0.246 119.284 119.070 -0.053 0.000 2.289 186 H HA -0.201 4.359 4.556 0.006 0.000 0.296 186 H C 2.311 177.641 175.328 0.003 0.000 1.091 186 H CA 2.261 58.320 56.048 0.018 0.000 1.274 186 H CB -0.245 29.554 29.762 0.061 0.000 1.364 186 H HN 0.525 nan 8.280 nan 0.000 0.490 187 R N 0.283 120.833 120.500 0.084 0.000 2.097 187 R HA -0.156 4.189 4.340 0.008 0.000 0.236 187 R C 2.897 179.188 176.300 -0.015 0.000 1.135 187 R CA 2.103 58.225 56.100 0.038 0.000 0.934 187 R CB -0.350 29.975 30.300 0.040 0.000 0.846 187 R HN 0.343 nan 8.270 nan 0.000 0.431 188 L N 0.617 121.827 121.223 -0.020 0.000 2.017 188 L HA -0.186 4.159 4.340 0.008 0.000 0.208 188 L C 2.693 179.551 176.870 -0.020 0.000 1.073 188 L CA 1.204 56.038 54.840 -0.010 0.000 0.745 188 L CB -0.558 41.496 42.059 -0.008 0.000 0.894 188 L HN 0.138 nan 8.230 nan 0.000 0.432 189 K N 0.276 120.653 120.400 -0.039 0.000 2.044 189 K HA -0.182 4.143 4.320 0.008 0.000 0.210 189 K C 1.898 178.456 176.600 -0.069 0.000 1.049 189 K CA 1.448 57.708 56.287 -0.044 0.000 0.927 189 K CB -0.679 31.792 32.500 -0.048 0.000 0.713 189 K HN 0.263 nan 8.250 nan 0.000 0.443 190 N N 1.290 119.915 118.700 -0.126 0.000 2.289 190 N HA -0.121 4.624 4.740 0.008 0.000 0.184 190 N C 1.083 176.568 175.510 -0.043 0.000 1.016 190 N CA 0.851 53.836 53.050 -0.110 0.000 0.872 190 N CB -0.020 38.370 38.487 -0.161 0.000 0.973 190 N HN 0.403 nan 8.380 nan 0.000 0.433 191 E N -0.771 119.415 120.200 -0.022 0.000 2.502 191 E HA 0.151 4.506 4.350 0.008 0.000 0.194 191 E C 0.697 177.299 176.600 0.003 0.000 1.062 191 E CA 0.260 56.660 56.400 0.001 0.000 0.867 191 E CB 0.090 29.799 29.700 0.015 0.000 0.888 191 E HN 0.344 nan 8.360 nan 0.000 0.510 192 G N 1.758 110.556 108.800 -0.004 0.000 2.132 192 G HA2 -0.249 3.716 3.960 0.008 0.000 0.234 192 G HA3 -0.249 3.716 3.960 0.008 0.000 0.234 192 G C 0.304 175.210 174.900 0.009 0.000 0.989 192 G CA 0.285 45.385 45.100 0.001 0.000 0.676 192 G HN 0.228 nan 8.290 nan 0.000 0.522 193 T N 1.231 115.794 114.554 0.014 0.000 2.897 193 T HA 0.446 4.800 4.350 0.008 0.000 0.294 193 T C 0.511 175.237 174.700 0.044 0.000 1.004 193 T CA 0.014 62.131 62.100 0.028 0.000 1.106 193 T CB 1.189 70.074 68.868 0.028 0.000 0.949 193 T HN 0.293 nan 8.240 nan 0.000 0.520 194 K N 2.676 123.113 120.400 0.062 0.000 2.267 194 K HA 0.443 4.767 4.320 0.008 0.000 0.282 194 K C -0.869 175.877 176.600 0.243 0.000 1.078 194 K CA -0.468 55.881 56.287 0.103 0.000 0.903 194 K CB 0.830 33.334 32.500 0.006 0.000 1.111 194 K HN 0.285 nan 8.250 nan 0.000 0.475 195 V N 4.715 124.773 119.914 0.240 0.000 2.417 195 V HA 0.270 4.395 4.120 0.008 0.000 0.291 195 V C -0.559 175.575 176.094 0.067 0.000 1.024 195 V CA -1.048 61.342 62.300 0.149 0.000 0.861 195 V CB 1.394 33.250 31.823 0.054 0.000 0.985 195 V HN 0.532 nan 8.190 nan 0.000 0.436 196 L N 6.191 127.271 121.223 -0.238 0.000 2.282 196 L HA 0.629 4.974 4.340 0.008 0.000 0.288 196 L C -0.139 176.595 176.870 -0.226 0.000 1.033 196 L CA 0.012 54.567 54.840 -0.474 0.000 0.807 196 L CB 1.374 42.839 42.059 -0.989 0.000 1.209 196 L HN 0.619 nan 8.230 nan 0.000 0.423 197 M N 4.289 123.802 119.600 -0.145 0.000 2.314 197 M HA 0.653 5.138 4.480 0.008 0.000 0.342 197 M C -0.245 176.002 176.300 -0.088 0.000 1.171 197 M CA -0.438 54.809 55.300 -0.089 0.000 1.098 197 M CB 1.650 34.229 32.600 -0.036 0.000 1.559 197 M HN 0.728 nan 8.290 nan 0.000 0.459 198 A N 1.819 124.599 122.820 -0.068 0.000 2.332 198 A HA 0.736 5.060 4.320 0.008 0.000 0.300 198 A C -0.289 177.276 177.584 -0.031 0.000 1.153 198 A CA -0.751 51.255 52.037 -0.053 0.000 0.764 198 A CB 0.857 19.822 19.000 -0.057 0.000 1.174 198 A HN 0.891 nan 8.150 nan 0.000 0.467 199 A N 2.276 125.086 122.820 -0.017 0.000 3.091 199 A HA 0.487 4.812 4.320 0.008 0.000 0.264 199 A C 1.235 178.820 177.584 0.002 0.000 1.673 199 A CA 0.311 52.347 52.037 -0.002 0.000 1.362 199 A CB -0.940 18.065 19.000 0.007 0.000 1.137 199 A HN 1.462 nan 8.150 nan 0.000 0.617 200 G N -0.115 108.684 108.800 -0.002 0.000 2.920 200 G HA2 0.007 3.972 3.960 0.008 0.000 0.208 200 G HA3 0.007 3.972 3.960 0.008 0.000 0.208 200 G C 0.353 175.266 174.900 0.022 0.000 1.159 200 G CA 0.130 45.233 45.100 0.006 0.000 0.784 200 G HN 0.573 nan 8.290 nan 0.000 0.535 201 D N 1.489 121.906 120.400 0.028 0.000 2.508 201 D HA 0.092 4.737 4.640 0.008 0.000 0.224 201 D C 1.873 178.213 176.300 0.067 0.000 1.171 201 D CA 0.094 54.126 54.000 0.054 0.000 1.006 201 D CB 0.476 41.306 40.800 0.050 0.000 1.073 201 D HN 0.178 nan 8.370 nan 0.000 0.513 202 T N -0.001 114.601 114.554 0.079 0.000 3.067 202 T HA -0.058 4.296 4.350 0.008 0.000 0.261 202 T C 1.742 176.493 174.700 0.085 0.000 1.110 202 T CA -0.006 62.133 62.100 0.064 0.000 1.113 202 T CB -0.350 68.549 68.868 0.052 0.000 0.917 202 T HN 0.274 nan 8.240 nan 0.000 0.499 203 F N 2.465 122.414 119.950 -0.002 0.000 2.234 203 F HA 0.326 4.858 4.527 0.008 0.000 0.296 203 F C 1.012 176.811 175.800 -0.001 0.000 1.089 203 F CA 0.106 58.105 58.000 -0.002 0.000 1.343 203 F CB 0.224 39.223 39.000 -0.001 0.000 1.040 203 F HN -0.070 nan 8.300 nan 0.000 0.498 204 R N 0.190 120.765 120.500 0.125 0.000 2.247 204 R HA 0.430 4.774 4.340 0.008 0.000 0.329 204 R C 1.020 177.325 176.300 0.009 0.000 1.014 204 R CA 0.222 56.354 56.100 0.053 0.000 0.907 204 R CB 1.050 31.424 30.300 0.123 0.000 1.146 204 R HN 0.158 nan 8.270 nan 0.000 0.499 205 A N 2.930 125.728 122.820 -0.037 0.000 1.917 205 A HA -0.255 4.070 4.320 0.008 0.000 0.219 205 A C 2.178 179.759 177.584 -0.004 0.000 1.182 205 A CA 2.179 54.200 52.037 -0.027 0.000 0.633 205 A CB -0.352 18.620 19.000 -0.047 0.000 0.819 205 A HN 0.768 nan 8.150 nan 0.000 0.448 206 A N -0.414 122.407 122.820 0.001 0.000 1.972 206 A HA 0.183 4.508 4.320 0.008 0.000 0.219 206 A C 2.462 180.065 177.584 0.031 0.000 1.169 206 A CA 1.967 54.012 52.037 0.013 0.000 0.635 206 A CB -0.881 18.127 19.000 0.013 0.000 0.810 206 A HN 1.072 nan 8.150 nan 0.000 0.446 207 A N -0.840 122.004 122.820 0.041 0.000 1.898 207 A HA -0.087 4.238 4.320 0.008 0.000 0.216 207 A C 2.464 180.083 177.584 0.057 0.000 1.181 207 A CA 2.064 54.135 52.037 0.056 0.000 0.620 207 A CB -0.958 18.075 19.000 0.055 0.000 0.819 207 A HN 0.531 nan 8.150 nan 0.000 0.442 208 S N -0.098 115.625 115.700 0.039 0.000 2.353 208 S HA -0.204 4.271 4.470 0.008 0.000 0.222 208 S C 1.693 176.316 174.600 0.038 0.000 1.035 208 S CA 1.823 60.043 58.200 0.034 0.000 1.025 208 S CB -0.553 62.658 63.200 0.018 0.000 0.902 208 S HN 0.584 nan 8.310 nan 0.000 0.440 209 D N 0.654 121.070 120.400 0.027 0.000 2.123 209 D HA -0.115 4.529 4.640 0.008 0.000 0.196 209 D C 2.083 178.402 176.300 0.031 0.000 0.992 209 D CA 1.202 55.214 54.000 0.019 0.000 0.833 209 D CB -0.624 40.179 40.800 0.005 0.000 0.954 209 D HN 0.439 nan 8.370 nan 0.000 0.455 210 Q N 0.034 119.868 119.800 0.057 0.000 2.119 210 Q HA -0.065 4.279 4.340 0.008 0.000 0.201 210 Q C 2.007 178.128 176.000 0.202 0.000 0.972 210 Q CA 0.707 56.567 55.803 0.095 0.000 0.847 210 Q CB -0.361 28.459 28.738 0.137 0.000 0.903 210 Q HN 0.206 nan 8.270 nan 0.000 0.433 211 L N 0.484 121.819 121.223 0.186 0.000 2.093 211 L HA -0.119 4.226 4.340 0.008 0.000 0.208 211 L C 1.840 178.807 176.870 0.161 0.000 1.085 211 L CA 1.684 56.650 54.840 0.211 0.000 0.755 211 L CB -0.263 41.859 42.059 0.106 0.000 0.904 211 L HN 0.273 nan 8.230 nan 0.000 0.435 212 E N -0.490 119.763 120.200 0.088 0.000 2.118 212 E HA -0.253 4.102 4.350 0.008 0.000 0.195 212 E C 2.236 178.860 176.600 0.039 0.000 0.992 212 E CA 1.617 58.049 56.400 0.054 0.000 0.804 212 E CB -0.227 29.488 29.700 0.026 0.000 0.741 212 E HN 0.541 nan 8.360 nan 0.000 0.458 213 I N -0.263 120.309 120.570 0.004 0.000 2.179 213 I HA -0.251 3.924 4.170 0.008 0.000 0.242 213 I C 2.047 178.099 176.117 -0.110 0.000 1.088 213 I CA 1.276 62.519 61.300 -0.096 0.000 1.357 213 I CB -0.283 37.601 38.000 -0.193 0.000 1.051 213 I HN 0.197 nan 8.210 nan 0.000 0.409 214 W N 0.625 121.922 121.300 -0.005 0.000 2.363 214 W HA -0.179 4.484 4.660 0.005 0.000 0.296 214 W C 2.741 179.265 176.519 0.008 0.000 1.212 214 W CA 1.165 58.510 57.345 -0.000 0.000 1.260 214 W CB -0.361 29.094 29.460 -0.009 0.000 1.131 214 W HN 0.082 nan 8.180 nan 0.000 0.530 215 A N 0.061 123.017 122.820 0.226 0.000 1.883 215 A HA -0.292 4.033 4.320 0.008 0.000 0.217 215 A C 1.861 179.503 177.584 0.097 0.000 1.186 215 A CA 2.070 54.188 52.037 0.134 0.000 0.624 215 A CB -0.945 18.108 19.000 0.087 0.000 0.822 215 A HN 0.421 nan 8.150 nan 0.000 0.444 216 E N -0.508 119.729 120.200 0.062 0.000 2.072 216 E HA -0.226 4.128 4.350 0.008 0.000 0.191 216 E C 2.294 178.914 176.600 0.034 0.000 0.985 216 E CA 1.152 57.571 56.400 0.032 0.000 0.801 216 E CB -0.149 29.550 29.700 -0.001 0.000 0.750 216 E HN 0.615 nan 8.360 nan 0.000 0.452 217 R N 0.145 120.661 120.500 0.027 0.000 2.081 217 R HA -0.109 4.236 4.340 0.008 0.000 0.235 217 R C 2.189 178.560 176.300 0.118 0.000 1.131 217 R CA 2.111 58.232 56.100 0.036 0.000 0.960 217 R CB -0.399 29.874 30.300 -0.044 0.000 0.856 217 R HN 0.233 nan 8.270 nan 0.000 0.436 218 T N -3.734 110.921 114.554 0.169 0.000 3.081 218 T HA 0.226 4.580 4.350 0.008 0.000 0.250 218 T C 1.177 175.933 174.700 0.093 0.000 1.100 218 T CA 0.310 62.510 62.100 0.166 0.000 1.038 218 T CB 0.534 69.528 68.868 0.211 0.000 0.962 218 T HN 0.452 nan 8.240 nan 0.000 0.516 219 G N 0.780 109.629 108.800 0.082 0.000 2.198 219 G HA2 -0.238 3.727 3.960 0.008 0.000 0.257 219 G HA3 -0.238 3.727 3.960 0.008 0.000 0.257 219 G C 0.139 175.083 174.900 0.074 0.000 1.042 219 G CA -0.167 44.971 45.100 0.064 0.000 0.791 219 G HN 0.736 nan 8.290 nan 0.000 0.502 220 C N 0.049 119.399 119.300 0.084 0.000 2.398 220 C HA 0.674 5.139 4.460 0.008 0.000 0.364 220 C C 0.840 175.878 174.990 0.080 0.000 1.219 220 C CA -0.805 58.266 59.018 0.089 0.000 2.312 220 C CB 1.202 28.983 27.740 0.068 0.000 2.428 220 C HN 0.635 nan 8.230 nan 0.000 0.564 221 E N 0.944 121.200 120.200 0.093 0.000 2.349 221 E HA 0.640 4.994 4.350 0.008 0.000 0.262 221 E C -0.509 176.090 176.600 -0.003 0.000 1.088 221 E CA -0.070 56.367 56.400 0.062 0.000 0.899 221 E CB 0.670 30.440 29.700 0.115 0.000 1.044 221 E HN 0.574 nan 8.360 nan 0.000 0.420 222 I N 0.553 121.120 120.570 -0.006 0.000 2.644 222 I HA 0.277 4.452 4.170 0.008 0.000 0.291 222 I C -1.586 174.517 176.117 -0.023 0.000 1.180 222 I CA -0.970 60.317 61.300 -0.022 0.000 1.040 222 I CB 1.490 39.495 38.000 0.008 0.000 1.255 222 I HN 0.187 nan 8.210 nan 0.000 0.422 223 V N 7.600 127.490 119.914 -0.041 0.000 2.383 223 V HA 0.436 4.561 4.120 0.008 0.000 0.275 223 V C 0.042 176.125 176.094 -0.017 0.000 1.036 223 V CA -0.445 61.837 62.300 -0.031 0.000 0.889 223 V CB 1.228 33.023 31.823 -0.047 0.000 0.985 223 V HN 0.511 nan 8.190 nan 0.000 0.459 224 V N 2.408 122.317 119.914 -0.008 0.000 2.919 224 V HA 0.980 5.105 4.120 0.008 0.000 0.316 224 V C 0.387 176.480 176.094 -0.003 0.000 1.077 224 V CA -0.996 61.302 62.300 -0.003 0.000 0.977 224 V CB 1.627 33.452 31.823 0.002 0.000 1.039 224 V HN 0.977 nan 8.190 nan 0.000 0.441 225 A N 1.955 124.774 122.820 -0.001 0.000 2.445 225 A HA 0.478 4.803 4.320 0.008 0.000 0.242 225 A C 0.269 177.852 177.584 -0.002 0.000 1.075 225 A CA -0.057 51.980 52.037 -0.001 0.000 0.777 225 A CB -0.245 18.755 19.000 0.000 0.000 1.013 225 A HN 0.990 nan 8.150 nan 0.000 0.493 230 A N 2.632 125.453 122.820 0.000 0.000 2.448 230 A HA 0.191 4.516 4.320 0.008 0.000 0.239 230 A C -0.348 177.244 177.584 0.013 0.000 1.080 230 A CA 0.212 52.252 52.037 0.005 0.000 0.779 230 A CB 0.194 19.196 19.000 0.004 0.000 1.026 230 A HN 0.579 nan 8.150 nan 0.000 0.499 231 K N 1.298 121.704 120.400 0.010 0.000 2.258 231 K HA 0.383 4.707 4.320 0.008 0.000 0.284 231 K C 1.144 177.750 176.600 0.010 0.000 1.051 231 K CA 0.264 56.558 56.287 0.012 0.000 0.923 231 K CB 1.349 33.853 32.500 0.006 0.000 1.046 231 K HN 0.720 nan 8.250 nan 0.000 0.474 232 A N 3.434 126.263 122.820 0.015 0.000 1.917 232 A HA -0.264 4.061 4.320 0.008 0.000 0.219 232 A C 2.186 179.772 177.584 0.002 0.000 1.182 232 A CA 2.344 54.388 52.037 0.012 0.000 0.633 232 A CB -0.617 18.393 19.000 0.017 0.000 0.819 232 A HN 0.856 nan 8.150 nan 0.000 0.448 233 A N -1.176 121.643 122.820 -0.001 0.000 1.933 233 A HA -0.087 4.238 4.320 0.008 0.000 0.218 233 A C 2.288 179.869 177.584 -0.004 0.000 1.175 233 A CA 2.306 54.340 52.037 -0.005 0.000 0.628 233 A CB -1.208 17.788 19.000 -0.007 0.000 0.814 233 A HN 0.468 nan 8.150 nan 0.000 0.444 234 T N -0.294 114.259 114.554 -0.002 0.000 2.777 234 T HA -0.104 4.251 4.350 0.008 0.000 0.266 234 T C 1.889 176.586 174.700 -0.004 0.000 1.040 234 T CA 1.527 63.626 62.100 -0.002 0.000 1.141 234 T CB -0.461 68.406 68.868 -0.000 0.000 0.868 234 T HN 0.182 nan 8.240 nan 0.000 0.444 235 V N 1.342 121.254 119.914 -0.004 0.000 2.287 235 V HA -0.130 3.995 4.120 0.008 0.000 0.248 235 V C 2.452 178.537 176.094 -0.015 0.000 1.053 235 V CA 1.385 63.680 62.300 -0.008 0.000 1.027 235 V CB -0.722 31.097 31.823 -0.006 0.000 0.646 235 V HN 0.292 nan 8.190 nan 0.000 0.447 236 L N 0.140 121.355 121.223 -0.014 0.000 2.027 236 L HA -0.127 4.218 4.340 0.008 0.000 0.206 236 L C 2.763 179.622 176.870 -0.018 0.000 1.074 236 L CA 2.189 57.018 54.840 -0.019 0.000 0.745 236 L CB -1.079 40.971 42.059 -0.016 0.000 0.898 236 L HN 0.386 nan 8.230 nan 0.000 0.433 237 S N -0.555 115.138 115.700 -0.012 0.000 2.365 237 S HA -0.331 4.143 4.470 0.008 0.000 0.225 237 S C 2.219 176.814 174.600 -0.009 0.000 1.039 237 S CA 2.047 60.242 58.200 -0.008 0.000 1.033 237 S CB -0.219 62.978 63.200 -0.004 0.000 0.887 237 S HN 0.421 nan 8.310 nan 0.000 0.447 238 K N 0.307 120.700 120.400 -0.010 0.000 2.057 238 K HA -0.026 4.299 4.320 0.008 0.000 0.207 238 K C 2.223 178.811 176.600 -0.019 0.000 1.049 238 K CA 1.221 57.502 56.287 -0.010 0.000 0.931 238 K CB -0.533 31.961 32.500 -0.009 0.000 0.714 238 K HN 0.421 nan 8.250 nan 0.000 0.440 239 A N 0.513 123.313 122.820 -0.033 0.000 1.898 239 A HA -0.080 4.244 4.320 0.008 0.000 0.216 239 A C 2.209 179.755 177.584 -0.062 0.000 1.181 239 A CA 1.487 53.487 52.037 -0.061 0.000 0.620 239 A CB -0.532 18.424 19.000 -0.074 0.000 0.819 239 A HN 0.169 nan 8.150 nan 0.000 0.442 240 V N 0.144 120.035 119.914 -0.039 0.000 2.358 240 V HA -0.264 3.861 4.120 0.008 0.000 0.246 240 V C 2.412 178.505 176.094 -0.001 0.000 1.047 240 V CA 2.265 64.551 62.300 -0.023 0.000 1.035 240 V CB -0.738 31.077 31.823 -0.014 0.000 0.658 240 V HN 0.523 nan 8.190 nan 0.000 0.452 241 K N -0.047 120.354 120.400 0.002 0.000 2.020 241 K HA -0.276 4.049 4.320 0.008 0.000 0.212 241 K C 2.421 179.038 176.600 0.029 0.000 1.050 241 K CA 2.219 58.515 56.287 0.015 0.000 0.929 241 K CB -0.304 32.203 32.500 0.011 0.000 0.714 241 K HN 0.330 nan 8.250 nan 0.000 0.443 242 R N 0.417 120.930 120.500 0.021 0.000 2.073 242 R HA -0.128 4.217 4.340 0.008 0.000 0.234 242 R C 2.330 178.694 176.300 0.107 0.000 1.134 242 R CA 1.713 57.842 56.100 0.049 0.000 0.952 242 R CB -0.694 29.618 30.300 0.019 0.000 0.850 242 R HN 0.315 nan 8.270 nan 0.000 0.433 243 G N 1.486 110.307 108.800 0.034 0.000 2.703 243 G HA2 -0.435 3.530 3.960 0.008 0.000 0.222 243 G HA3 -0.435 3.530 3.960 0.008 0.000 0.222 243 G C 1.388 176.402 174.900 0.191 0.000 1.183 243 G CA 1.523 46.695 45.100 0.120 0.000 0.775 243 G HN 0.435 nan 8.290 nan 0.000 0.615 244 K N 0.303 120.764 120.400 0.102 0.000 2.001 244 K HA -0.054 4.271 4.320 0.008 0.000 0.208 244 K C 2.528 179.175 176.600 0.078 0.000 1.048 244 K CA 1.509 57.844 56.287 0.080 0.000 0.932 244 K CB -0.217 32.313 32.500 0.050 0.000 0.715 244 K HN 0.442 nan 8.250 nan 0.000 0.437 245 E N 0.364 120.608 120.200 0.074 0.000 2.085 245 E HA -0.187 4.168 4.350 0.008 0.000 0.194 245 E C 1.163 177.801 176.600 0.063 0.000 0.994 245 E CA 1.455 57.891 56.400 0.060 0.000 0.801 245 E CB 0.110 29.842 29.700 0.053 0.000 0.743 245 E HN 0.409 nan 8.360 nan 0.000 0.453 246 E N -0.737 119.527 120.200 0.108 0.000 2.444 246 E HA 0.122 4.477 4.350 0.008 0.000 0.191 246 E C 0.442 177.016 176.600 -0.042 0.000 1.041 246 E CA 0.194 56.633 56.400 0.066 0.000 0.883 246 E CB 0.851 30.648 29.700 0.161 0.000 1.024 246 E HN 0.331 nan 8.360 nan 0.000 0.470 247 G N 1.513 110.322 108.800 0.015 0.000 2.221 247 G HA2 -0.319 3.645 3.960 0.008 0.000 0.265 247 G HA3 -0.319 3.645 3.960 0.008 0.000 0.265 247 G C -0.212 174.644 174.900 -0.073 0.000 1.041 247 G CA 0.074 45.155 45.100 -0.031 0.000 0.807 247 G HN 0.277 nan 8.290 nan 0.000 0.502 248 Y N 0.133 120.440 120.300 0.011 0.000 2.379 248 Y HA 0.257 4.811 4.550 0.007 0.000 0.337 248 Y C 1.721 177.628 175.900 0.012 0.000 1.238 248 Y CA 0.248 58.353 58.100 0.010 0.000 1.405 248 Y CB 0.613 39.077 38.460 0.007 0.000 1.310 248 Y HN 0.111 nan 8.280 nan 0.000 0.569 249 D N 0.537 121.046 120.400 0.182 0.000 2.162 249 D HA 0.020 4.664 4.640 0.008 0.000 0.205 249 D C -0.442 175.915 176.300 0.095 0.000 0.964 249 D CA 1.191 55.256 54.000 0.109 0.000 0.847 249 D CB 0.345 41.191 40.800 0.077 0.000 0.988 249 D HN 0.136 nan 8.370 nan 0.000 0.480 250 V N 1.168 121.145 119.914 0.106 0.000 2.733 250 V HA 0.240 4.365 4.120 0.008 0.000 0.306 250 V C -0.374 175.724 176.094 0.006 0.000 1.084 250 V CA -0.850 61.477 62.300 0.045 0.000 0.905 250 V CB 2.863 34.700 31.823 0.023 0.000 1.010 250 V HN -0.267 nan 8.190 nan 0.000 0.424 251 V N 5.625 125.521 119.914 -0.030 0.000 2.370 251 V HA 0.438 4.563 4.120 0.008 0.000 0.279 251 V C -0.375 175.678 176.094 -0.068 0.000 1.029 251 V CA -0.487 61.761 62.300 -0.087 0.000 0.870 251 V CB 1.453 33.224 31.823 -0.087 0.000 0.984 251 V HN 0.612 nan 8.190 nan 0.000 0.451 252 L N 6.791 127.965 121.223 -0.081 0.000 2.277 252 L HA 0.555 4.899 4.340 0.008 0.000 0.284 252 L C -0.352 176.473 176.870 -0.075 0.000 1.028 252 L CA 0.070 54.865 54.840 -0.075 0.000 0.835 252 L CB 0.702 42.712 42.059 -0.082 0.000 1.215 252 L HN 0.753 nan 8.230 nan 0.000 0.425 253 C N 3.779 123.040 119.300 -0.065 0.000 2.251 253 C HA 0.423 4.887 4.460 0.008 0.000 0.323 253 C C 0.314 175.272 174.990 -0.052 0.000 1.241 253 C CA -1.036 57.950 59.018 -0.053 0.000 1.601 253 C CB 0.288 28.003 27.740 -0.041 0.000 2.251 253 C HN 0.694 nan 8.230 nan 0.000 0.488 254 D N 2.047 122.419 120.400 -0.047 0.000 2.357 254 D HA 0.457 5.102 4.640 0.008 0.000 0.242 254 D C 0.512 176.800 176.300 -0.019 0.000 1.153 254 D CA 0.663 54.640 54.000 -0.038 0.000 0.918 254 D CB 1.222 42.006 40.800 -0.027 0.000 1.181 254 D HN 0.722 nan 8.370 nan 0.000 0.435 255 T N -2.332 112.216 114.554 -0.011 0.000 2.838 255 T HA 0.520 4.874 4.350 0.008 0.000 0.292 255 T C -0.362 174.353 174.700 0.026 0.000 1.113 255 T CA -0.927 61.178 62.100 0.009 0.000 1.008 255 T CB 0.689 69.564 68.868 0.012 0.000 1.259 255 T HN 0.279 nan 8.240 nan 0.000 0.520 256 S N -0.200 115.524 115.700 0.041 0.000 2.549 256 S HA 0.529 5.003 4.470 0.008 0.000 0.283 256 S C 0.564 175.183 174.600 0.032 0.000 1.320 256 S CA -0.429 57.810 58.200 0.064 0.000 1.058 256 S CB -0.032 63.212 63.200 0.074 0.000 0.882 256 S HN 1.274 nan 8.310 nan 0.000 0.498 257 G N 2.827 111.660 108.800 0.056 0.000 2.335 257 G HA2 0.572 4.537 3.960 0.008 0.000 0.316 257 G HA3 0.572 4.537 3.960 0.008 0.000 0.316 257 G C -0.427 174.439 174.900 -0.055 0.000 1.129 257 G CA -1.041 44.070 45.100 0.018 0.000 0.899 257 G HN 0.756 nan 8.290 nan 0.000 0.448 258 R N 1.580 122.001 120.500 -0.132 0.000 2.888 258 R HA 0.368 4.713 4.340 0.008 0.000 0.266 258 R C 0.750 176.959 176.300 -0.152 0.000 1.020 258 R CA -0.993 54.963 56.100 -0.240 0.000 0.963 258 R CB 1.879 31.982 30.300 -0.328 0.000 1.197 258 R HN 0.420 nan 8.270 nan 0.000 0.481 259 L N 0.740 121.837 121.223 -0.209 0.000 2.046 259 L HA -0.042 4.303 4.340 0.008 0.000 0.208 259 L C 0.090 176.648 176.870 -0.520 0.000 1.077 259 L CA 2.000 56.617 54.840 -0.371 0.000 0.747 259 L CB -0.160 41.628 42.059 -0.451 0.000 0.896 259 L HN 0.474 nan 8.230 nan 0.000 0.432 260 H N -1.705 117.351 119.070 -0.024 0.000 2.928 260 H HA 0.354 4.914 4.556 0.008 0.000 0.371 260 H C -0.308 174.996 175.328 -0.039 0.000 1.186 260 H CA -0.348 55.693 56.048 -0.013 0.000 1.134 260 H CB 0.713 30.466 29.762 -0.016 0.000 1.824 260 H HN 0.005 nan 8.280 nan 0.000 0.554 261 T N 0.794 115.402 114.554 0.090 0.000 2.946 261 T HA 0.257 4.612 4.350 0.008 0.000 0.311 261 T C 0.465 175.138 174.700 -0.045 0.000 1.063 261 T CA -0.393 61.669 62.100 -0.063 0.000 1.139 261 T CB 0.113 68.863 68.868 -0.197 0.000 0.994 261 T HN 0.752 nan 8.240 nan 0.000 0.547 262 N N 0.672 119.323 118.700 -0.081 0.000 3.039 262 N HA 0.191 4.935 4.740 0.008 0.000 0.257 262 N C 0.137 175.641 175.510 -0.010 0.000 1.497 262 N CA -1.194 51.841 53.050 -0.024 0.000 0.861 262 N CB 0.219 38.706 38.487 -0.001 0.000 1.479 262 N HN 0.399 nan 8.380 nan 0.000 0.547 263 Y N 0.420 120.670 120.300 -0.084 0.000 2.081 263 Y HA -0.200 4.355 4.550 0.008 0.000 0.280 263 Y C 2.551 178.409 175.900 -0.069 0.000 1.163 263 Y CA 2.788 60.844 58.100 -0.074 0.000 1.135 263 Y CB -0.711 37.718 38.460 -0.051 0.000 0.970 263 Y HN 0.658 nan 8.280 nan 0.000 0.498 264 S N -0.362 115.285 115.700 -0.089 0.000 2.374 264 S HA -0.227 4.248 4.470 0.008 0.000 0.227 264 S C 2.083 176.566 174.600 -0.195 0.000 1.037 264 S CA 1.608 59.709 58.200 -0.166 0.000 1.024 264 S CB -0.862 62.305 63.200 -0.054 0.000 0.861 264 S HN 0.477 nan 8.310 nan 0.000 0.456 265 L N 1.467 122.590 121.223 -0.167 0.000 2.017 265 L HA -0.008 4.337 4.340 0.008 0.000 0.208 265 L C 2.298 179.070 176.870 -0.162 0.000 1.073 265 L CA 1.988 56.736 54.840 -0.153 0.000 0.745 265 L CB -0.697 41.273 42.059 -0.149 0.000 0.894 265 L HN 0.292 nan 8.230 nan 0.000 0.432 266 M N -0.609 118.863 119.600 -0.212 0.000 2.086 266 M HA -0.160 4.324 4.480 0.008 0.000 0.261 266 M C 2.177 178.355 176.300 -0.203 0.000 1.067 266 M CA 1.442 56.617 55.300 -0.209 0.000 1.116 266 M CB -1.418 31.059 32.600 -0.205 0.000 1.348 266 M HN 0.290 nan 8.290 nan 0.000 0.407 267 E N 0.245 120.255 120.200 -0.317 0.000 2.085 267 E HA -0.232 4.123 4.350 0.008 0.000 0.194 267 E C 1.916 178.416 176.600 -0.167 0.000 0.994 267 E CA 1.340 57.559 56.400 -0.301 0.000 0.801 267 E CB -0.416 29.002 29.700 -0.470 0.000 0.743 267 E HN 0.641 nan 8.360 nan 0.000 0.453 268 E N 0.622 120.738 120.200 -0.141 0.000 2.072 268 E HA -0.138 4.216 4.350 0.008 0.000 0.191 268 E C 2.366 178.938 176.600 -0.048 0.000 0.985 268 E CA 0.568 56.922 56.400 -0.076 0.000 0.801 268 E CB -0.034 29.631 29.700 -0.057 0.000 0.750 268 E HN 0.160 nan 8.360 nan 0.000 0.452 269 L N 0.578 121.775 121.223 -0.043 0.000 2.046 269 L HA -0.208 4.136 4.340 0.008 0.000 0.208 269 L C 2.560 179.421 176.870 -0.016 0.000 1.077 269 L CA 0.938 55.773 54.840 -0.008 0.000 0.747 269 L CB -0.429 41.648 42.059 0.031 0.000 0.896 269 L HN 0.250 nan 8.230 nan 0.000 0.432 270 I N 0.100 120.647 120.570 -0.039 0.000 2.163 270 I HA -0.326 3.849 4.170 0.008 0.000 0.243 270 I C 2.832 178.932 176.117 -0.028 0.000 1.085 270 I CA 1.424 62.703 61.300 -0.034 0.000 1.347 270 I CB -0.495 37.475 38.000 -0.051 0.000 1.044 270 I HN 0.205 nan 8.210 nan 0.000 0.408 271 A N -0.288 122.511 122.820 -0.036 0.000 1.908 271 A HA -0.253 4.071 4.320 0.008 0.000 0.218 271 A C 2.433 180.007 177.584 -0.016 0.000 1.181 271 A CA 2.036 54.057 52.037 -0.027 0.000 0.627 271 A CB -1.304 17.677 19.000 -0.032 0.000 0.818 271 A HN 0.575 nan 8.150 nan 0.000 0.445 272 C N -0.991 118.300 119.300 -0.014 0.000 2.446 272 C HA -0.032 4.433 4.460 0.008 0.000 0.277 272 C C 2.673 177.659 174.990 -0.007 0.000 1.275 272 C CA 1.247 60.260 59.018 -0.008 0.000 1.727 272 C CB -0.961 26.776 27.740 -0.005 0.000 2.010 272 C HN 0.714 nan 8.230 nan 0.000 0.486 273 K N 1.286 121.684 120.400 -0.005 0.000 2.057 273 K HA -0.211 4.113 4.320 0.008 0.000 0.207 273 K C 2.188 178.786 176.600 -0.003 0.000 1.049 273 K CA 1.526 57.812 56.287 -0.002 0.000 0.931 273 K CB -0.213 32.287 32.500 0.001 0.000 0.714 273 K HN 0.441 nan 8.250 nan 0.000 0.440 274 K N -0.013 120.384 120.400 -0.005 0.000 2.057 274 K HA -0.117 4.208 4.320 0.008 0.000 0.207 274 K C 1.918 178.516 176.600 -0.003 0.000 1.049 274 K CA 1.258 57.542 56.287 -0.004 0.000 0.931 274 K CB -0.145 32.351 32.500 -0.006 0.000 0.714 274 K HN 0.205 nan 8.250 nan 0.000 0.440 275 A N 0.801 123.618 122.820 -0.005 0.000 1.898 275 A HA -0.099 4.226 4.320 0.008 0.000 0.216 275 A C 2.211 179.793 177.584 -0.003 0.000 1.181 275 A CA 1.660 53.695 52.037 -0.004 0.000 0.620 275 A CB -0.715 18.281 19.000 -0.005 0.000 0.819 275 A HN 0.313 nan 8.150 nan 0.000 0.442 276 V N -2.064 117.847 119.914 -0.004 0.000 2.719 276 V HA 0.080 4.205 4.120 0.008 0.000 0.252 276 V C 2.222 178.316 176.094 -0.000 0.000 1.065 276 V CA 1.795 64.093 62.300 -0.004 0.000 1.086 276 V CB -1.445 30.374 31.823 -0.007 0.000 0.700 276 V HN 0.371 nan 8.190 nan 0.000 0.467 277 G N 0.258 109.058 108.800 0.001 0.000 2.432 277 G HA2 -0.209 3.756 3.960 0.008 0.000 0.219 277 G HA3 -0.209 3.756 3.960 0.008 0.000 0.219 277 G C 1.619 176.522 174.900 0.004 0.000 1.135 277 G CA 0.905 46.007 45.100 0.003 0.000 0.767 277 G HN 0.562 nan 8.290 nan 0.000 0.550 278 K N -0.491 119.911 120.400 0.003 0.000 2.288 278 K HA 0.119 4.443 4.320 0.008 0.000 0.201 278 K C 2.142 178.746 176.600 0.006 0.000 1.048 278 K CA 0.529 56.819 56.287 0.004 0.000 0.956 278 K CB -0.012 32.490 32.500 0.003 0.000 0.746 278 K HN 0.367 nan 8.250 nan 0.000 0.461 279 I N -0.231 120.343 120.570 0.006 0.000 2.927 279 I HA -0.055 4.119 4.170 0.008 0.000 0.268 279 I C 0.186 176.310 176.117 0.012 0.000 1.153 279 I CA 0.342 61.647 61.300 0.009 0.000 1.459 279 I CB 0.809 38.813 38.000 0.007 0.000 1.149 279 I HN -0.241 nan 8.210 nan 0.000 0.443 280 V N 0.546 120.467 119.914 0.011 0.000 2.482 280 V HA 0.231 4.355 4.120 0.008 0.000 0.295 280 V C -0.132 175.970 176.094 0.013 0.000 1.026 280 V CA -0.805 61.504 62.300 0.015 0.000 0.856 280 V CB 1.643 33.476 31.823 0.016 0.000 1.001 280 V HN 0.170 nan 8.190 nan 0.000 0.424 281 S N 3.869 119.578 115.700 0.015 0.000 2.537 281 S HA 0.421 4.896 4.470 0.008 0.000 0.286 281 S C 1.398 176.006 174.600 0.014 0.000 1.299 281 S CA 1.132 59.340 58.200 0.014 0.000 1.067 281 S CB 0.288 63.498 63.200 0.016 0.000 0.864 281 S HN 2.074 nan 8.310 nan 0.000 0.494 282 G N 2.899 111.706 108.800 0.011 0.000 2.205 282 G HA2 -0.178 3.787 3.960 0.008 0.000 0.261 282 G HA3 -0.178 3.787 3.960 0.008 0.000 0.261 282 G C 0.344 175.248 174.900 0.007 0.000 0.980 282 G CA 0.162 45.268 45.100 0.010 0.000 0.632 282 G HN 1.498 nan 8.290 nan 0.000 0.533 283 A N 1.598 124.422 122.820 0.007 0.000 2.445 283 A HA 0.629 4.954 4.320 0.008 0.000 0.242 283 A C -1.017 176.568 177.584 0.001 0.000 1.075 283 A CA -0.204 51.835 52.037 0.003 0.000 0.777 283 A CB 0.282 19.284 19.000 0.003 0.000 1.013 283 A HN 0.332 nan 8.150 nan 0.000 0.493 284 P HA 0.172 nan 4.420 nan 0.000 0.274 284 P C -0.247 177.051 177.300 -0.004 0.000 1.231 284 P CA -0.303 62.795 63.100 -0.004 0.000 0.790 284 P CB 0.707 32.404 31.700 -0.007 0.000 0.951 285 N N 0.169 118.866 118.700 -0.006 0.000 2.216 285 N HA -0.065 4.680 4.740 0.008 0.000 0.183 285 N C 0.226 175.731 175.510 -0.008 0.000 1.017 285 N CA 1.252 54.297 53.050 -0.008 0.000 0.861 285 N CB 0.086 38.566 38.487 -0.013 0.000 0.986 285 N HN 0.496 nan 8.380 nan 0.000 0.428 286 E N -0.022 120.174 120.200 -0.007 0.000 2.292 286 E HA 0.346 4.701 4.350 0.008 0.000 0.272 286 E C -0.892 175.702 176.600 -0.009 0.000 0.881 286 E CA -0.354 56.043 56.400 -0.005 0.000 0.754 286 E CB 2.416 32.118 29.700 0.005 0.000 1.201 286 E HN 0.031 nan 8.360 nan 0.000 0.425 287 I N 3.826 124.390 120.570 -0.010 0.000 2.405 287 I HA 0.292 4.466 4.170 0.008 0.000 0.280 287 I C -0.322 175.775 176.117 -0.033 0.000 1.027 287 I CA -0.518 60.772 61.300 -0.017 0.000 1.161 287 I CB 0.812 38.811 38.000 -0.002 0.000 1.300 287 I HN 0.211 nan 8.210 nan 0.000 0.463 288 L N 6.549 127.743 121.223 -0.048 0.000 2.264 288 L HA 0.423 4.768 4.340 0.008 0.000 0.289 288 L C -0.416 176.378 176.870 -0.127 0.000 1.044 288 L CA -0.730 54.073 54.840 -0.062 0.000 0.807 288 L CB 1.501 43.541 42.059 -0.032 0.000 1.192 288 L HN 0.437 nan 8.230 nan 0.000 0.425 289 L N 5.275 126.400 121.223 -0.164 0.000 2.257 289 L HA 0.415 4.759 4.340 0.008 0.000 0.290 289 L C -0.329 176.404 176.870 -0.228 0.000 1.044 289 L CA -0.061 54.608 54.840 -0.286 0.000 0.810 289 L CB 1.443 43.292 42.059 -0.351 0.000 1.193 289 L HN 0.251 nan 8.230 nan 0.000 0.425 290 V N 7.012 126.784 119.914 -0.237 0.000 2.432 290 V HA 0.426 4.551 4.120 0.008 0.000 0.275 290 V C 0.090 176.082 176.094 -0.170 0.000 1.043 290 V CA -0.334 61.863 62.300 -0.172 0.000 0.925 290 V CB 1.167 32.902 31.823 -0.147 0.000 0.985 290 V HN 0.634 nan 8.190 nan 0.000 0.466 291 L N 3.505 124.653 121.223 -0.125 0.000 2.436 291 L HA 0.451 4.796 4.340 0.008 0.000 0.268 291 L C -0.524 176.305 176.870 -0.068 0.000 0.974 291 L CA -0.727 54.055 54.840 -0.096 0.000 0.826 291 L CB 2.255 44.256 42.059 -0.095 0.000 1.291 291 L HN 0.556 nan 8.230 nan 0.000 0.406 292 D N 2.152 122.524 120.400 -0.048 0.000 2.389 292 D HA 0.042 4.687 4.640 0.008 0.000 0.263 292 D C 1.320 177.602 176.300 -0.031 0.000 1.255 292 D CA 0.521 54.500 54.000 -0.035 0.000 0.914 292 D CB 1.792 42.579 40.800 -0.022 0.000 1.116 292 D HN 0.660 nan 8.370 nan 0.000 0.502 293 G N 4.400 113.180 108.800 -0.034 0.000 2.485 293 G HA2 -0.319 3.646 3.960 0.008 0.000 0.221 293 G HA3 -0.319 3.646 3.960 0.008 0.000 0.221 293 G C 1.324 176.222 174.900 -0.003 0.000 1.115 293 G CA 0.214 45.304 45.100 -0.016 0.000 0.751 293 G HN 0.577 nan 8.290 nan 0.000 0.567 294 N N 0.604 119.296 118.700 -0.013 0.000 2.520 294 N HA -0.096 4.648 4.740 0.008 0.000 0.185 294 N C 2.374 177.886 175.510 0.004 0.000 1.068 294 N CA 1.505 54.553 53.050 -0.004 0.000 0.911 294 N CB -0.238 38.243 38.487 -0.011 0.000 0.961 294 N HN 0.540 nan 8.380 nan 0.000 0.446 295 T N -2.398 112.157 114.554 0.002 0.000 3.085 295 T HA 0.168 4.522 4.350 0.008 0.000 0.263 295 T C 1.424 176.127 174.700 0.006 0.000 1.127 295 T CA 0.584 62.689 62.100 0.007 0.000 1.103 295 T CB -0.075 68.799 68.868 0.010 0.000 0.921 295 T HN 0.283 nan 8.240 nan 0.000 0.510 296 G N 2.205 111.007 108.800 0.004 0.000 2.634 296 G HA2 -0.336 3.628 3.960 0.008 0.000 0.309 296 G HA3 -0.336 3.628 3.960 0.008 0.000 0.309 296 G C 0.719 175.613 174.900 -0.010 0.000 1.265 296 G CA 0.480 45.580 45.100 -0.000 0.000 0.998 296 G HN 0.513 nan 8.290 nan 0.000 0.551 297 L N 1.052 122.271 121.223 -0.006 0.000 2.275 297 L HA -0.003 4.341 4.340 0.008 0.000 0.215 297 L C 2.516 179.386 176.870 0.000 0.000 1.119 297 L CA 1.507 56.343 54.840 -0.006 0.000 0.790 297 L CB -0.535 41.526 42.059 0.004 0.000 0.919 297 L HN 0.570 nan 8.230 nan 0.000 0.443 298 N N 0.483 119.186 118.700 0.005 0.000 2.585 298 N HA -0.175 4.570 4.740 0.008 0.000 0.188 298 N C 1.809 177.327 175.510 0.015 0.000 1.102 298 N CA 0.777 53.833 53.050 0.011 0.000 0.920 298 N CB -0.064 38.432 38.487 0.014 0.000 0.963 298 N HN 0.516 nan 8.380 nan 0.000 0.447 299 M N -1.431 118.173 119.600 0.006 0.000 2.514 299 M HA 0.150 4.635 4.480 0.008 0.000 0.258 299 M C 1.075 177.382 176.300 0.011 0.000 1.119 299 M CA 0.763 56.067 55.300 0.007 0.000 1.111 299 M CB 0.068 32.658 32.600 -0.016 0.000 1.390 299 M HN -0.072 nan 8.290 nan 0.000 0.475 300 L N 1.557 122.783 121.223 0.004 0.000 1.955 300 L HA -0.047 4.298 4.340 0.008 0.000 0.213 300 L C -0.390 176.493 176.870 0.022 0.000 1.072 300 L CA 2.488 57.331 54.840 0.006 0.000 0.755 300 L CB -2.153 39.906 42.059 0.000 0.000 0.888 300 L HN 0.185 nan 8.230 nan 0.000 0.432 301 P HA -0.236 nan 4.420 nan 0.000 0.216 301 P C 1.628 178.956 177.300 0.047 0.000 1.150 301 P CA 1.415 64.530 63.100 0.024 0.000 0.843 301 P CB 0.015 31.724 31.700 0.014 0.000 0.787 302 Q N -0.978 118.867 119.800 0.075 0.000 2.083 302 Q HA -0.084 4.261 4.340 0.008 0.000 0.198 302 Q C 2.099 178.246 176.000 0.246 0.000 0.969 302 Q CA 1.423 57.316 55.803 0.150 0.000 0.838 302 Q CB -0.536 28.310 28.738 0.180 0.000 0.900 302 Q HN 0.089 nan 8.270 nan 0.000 0.436 303 A N 1.099 124.011 122.820 0.154 0.000 1.933 303 A HA -0.212 4.113 4.320 0.008 0.000 0.218 303 A C 2.053 179.713 177.584 0.127 0.000 1.175 303 A CA 1.499 53.615 52.037 0.132 0.000 0.628 303 A CB -0.594 18.424 19.000 0.029 0.000 0.814 303 A HN 0.356 nan 8.150 nan 0.000 0.444 304 R N -0.327 120.220 120.500 0.079 0.000 2.096 304 R HA -0.164 4.180 4.340 0.008 0.000 0.235 304 R C 2.180 178.511 176.300 0.052 0.000 1.127 304 R CA 1.723 57.854 56.100 0.051 0.000 0.968 304 R CB -0.243 30.073 30.300 0.027 0.000 0.861 304 R HN 0.742 nan 8.270 nan 0.000 0.440 305 E N -0.454 119.774 120.200 0.048 0.000 2.028 305 E HA -0.188 4.167 4.350 0.008 0.000 0.191 305 E C 1.735 178.307 176.600 -0.047 0.000 0.988 305 E CA 1.278 57.661 56.400 -0.029 0.000 0.799 305 E CB -0.155 29.487 29.700 -0.095 0.000 0.755 305 E HN 0.286 nan 8.360 nan 0.000 0.447 306 F N 1.309 121.251 119.950 -0.015 0.000 2.120 306 F HA -0.228 4.304 4.527 0.009 0.000 0.300 306 F C 2.401 178.190 175.800 -0.018 0.000 1.095 306 F CA 1.669 59.657 58.000 -0.019 0.000 1.249 306 F CB -0.512 38.474 39.000 -0.024 0.000 0.995 306 F HN 0.151 nan 8.300 nan 0.000 0.480 307 N N 0.247 119.049 118.700 0.171 0.000 2.142 307 N HA -0.161 4.583 4.740 0.008 0.000 0.186 307 N C 1.631 177.170 175.510 0.049 0.000 1.023 307 N CA 1.507 54.611 53.050 0.089 0.000 0.852 307 N CB -0.195 38.328 38.487 0.059 0.000 0.998 307 N HN 0.316 nan 8.380 nan 0.000 0.424 308 E N -0.864 119.356 120.200 0.032 0.000 2.153 308 E HA -0.095 4.260 4.350 0.008 0.000 0.194 308 E C 1.620 178.222 176.600 0.003 0.000 0.988 308 E CA 0.905 57.312 56.400 0.011 0.000 0.811 308 E CB 0.214 29.915 29.700 0.002 0.000 0.746 308 E HN 0.196 nan 8.360 nan 0.000 0.466 309 V N -0.160 119.751 119.914 -0.006 0.000 2.575 309 V HA -0.090 4.035 4.120 0.008 0.000 0.242 309 V C 1.844 177.936 176.094 -0.004 0.000 1.045 309 V CA 0.854 63.141 62.300 -0.022 0.000 1.065 309 V CB 0.604 32.383 31.823 -0.072 0.000 0.717 309 V HN 0.074 nan 8.190 nan 0.000 0.467 310 V N -0.753 119.176 119.914 0.026 0.000 3.048 310 V HA 0.540 4.665 4.120 0.008 0.000 0.241 310 V C 1.052 177.172 176.094 0.044 0.000 1.129 310 V CA 0.758 63.085 62.300 0.045 0.000 1.128 310 V CB 0.096 31.983 31.823 0.106 0.000 0.849 310 V HN 0.666 nan 8.190 nan 0.000 0.475 311 G N 2.129 110.960 108.800 0.050 0.000 3.110 311 G HA2 -0.132 3.832 3.960 0.008 0.000 0.506 311 G HA3 -0.132 3.832 3.960 0.008 0.000 0.506 311 G C -0.696 174.224 174.900 0.034 0.000 1.077 311 G CA -0.615 44.505 45.100 0.035 0.000 0.960 311 G HN 0.136 nan 8.290 nan 0.000 0.434 312 I N 2.580 123.170 120.570 0.033 0.000 2.385 312 I HA 0.417 4.592 4.170 0.008 0.000 0.294 312 I C 1.779 177.894 176.117 -0.004 0.000 0.988 312 I CA 0.196 61.503 61.300 0.012 0.000 1.265 312 I CB 1.234 39.238 38.000 0.008 0.000 1.388 312 I HN 0.687 nan 8.210 nan 0.000 0.480 313 T N 1.001 115.548 114.554 -0.012 0.000 3.014 313 T HA 0.374 4.728 4.350 0.008 0.000 0.250 313 T C 0.655 175.341 174.700 -0.023 0.000 1.060 313 T CA 0.050 62.141 62.100 -0.014 0.000 1.040 313 T CB 0.486 69.348 68.868 -0.010 0.000 0.971 313 T HN 0.770 nan 8.240 nan 0.000 0.497 314 G N 0.635 109.416 108.800 -0.031 0.000 2.667 314 G HA2 0.564 4.529 3.960 0.008 0.000 0.294 314 G HA3 0.564 4.529 3.960 0.008 0.000 0.294 314 G C -1.860 173.007 174.900 -0.055 0.000 1.467 314 G CA -1.063 44.014 45.100 -0.038 0.000 0.852 314 G HN 0.330 nan 8.290 nan 0.000 0.521 315 L N 0.713 121.888 121.223 -0.080 0.000 2.334 315 L HA 0.684 5.029 4.340 0.008 0.000 0.273 315 L C -0.320 176.509 176.870 -0.069 0.000 1.013 315 L CA -1.000 53.778 54.840 -0.103 0.000 0.816 315 L CB 2.232 44.202 42.059 -0.148 0.000 1.278 315 L HN 0.329 nan 8.230 nan 0.000 0.431 316 I N 3.435 123.966 120.570 -0.064 0.000 2.410 316 I HA 0.353 4.528 4.170 0.008 0.000 0.286 316 I C -0.774 175.302 176.117 -0.070 0.000 1.009 316 I CA -0.345 60.943 61.300 -0.020 0.000 1.111 316 I CB 1.707 39.702 38.000 -0.009 0.000 1.262 316 I HN 0.341 nan 8.210 nan 0.000 0.443 317 L N 6.567 127.746 121.223 -0.073 0.000 2.265 317 L HA 0.515 4.860 4.340 0.008 0.000 0.289 317 L C 0.418 177.264 176.870 -0.040 0.000 1.033 317 L CA -0.345 54.451 54.840 -0.074 0.000 0.814 317 L CB 1.473 43.474 42.059 -0.097 0.000 1.203 317 L HN 0.630 nan 8.230 nan 0.000 0.423 318 T N -1.115 113.411 114.554 -0.048 0.000 2.927 318 T HA 0.493 4.848 4.350 0.008 0.000 0.286 318 T C 0.224 174.892 174.700 -0.053 0.000 1.040 318 T CA -0.780 61.294 62.100 -0.045 0.000 1.010 318 T CB 1.924 70.762 68.868 -0.049 0.000 1.177 318 T HN 0.546 nan 8.240 nan 0.000 0.546 319 K N -0.314 120.055 120.400 -0.052 0.000 3.339 319 K HA -0.121 4.204 4.320 0.008 0.000 0.299 319 K C -0.435 176.115 176.600 -0.083 0.000 1.270 319 K CA 0.297 56.552 56.287 -0.054 0.000 0.875 319 K CB -2.488 29.988 32.500 -0.040 0.000 1.298 319 K HN 0.711 nan 8.250 nan 0.000 0.485 320 L N 1.488 122.633 121.223 -0.129 0.000 2.360 320 L HA 0.223 4.568 4.340 0.008 0.000 0.276 320 L C 0.376 177.136 176.870 -0.184 0.000 1.121 320 L CA 0.005 54.707 54.840 -0.230 0.000 0.845 320 L CB 0.408 42.211 42.059 -0.427 0.000 1.143 320 L HN 0.022 nan 8.230 nan 0.000 0.452 321 D N 2.926 123.229 120.400 -0.162 0.000 2.411 321 D HA 0.308 4.953 4.640 0.008 0.000 0.239 321 D C 0.543 176.788 176.300 -0.091 0.000 1.307 321 D CA 0.097 54.035 54.000 -0.104 0.000 0.930 321 D CB 0.847 41.610 40.800 -0.061 0.000 1.395 321 D HN 0.700 nan 8.370 nan 0.000 0.536 322 G N 2.630 111.368 108.800 -0.103 0.000 2.323 322 G HA2 -0.265 3.700 3.960 0.008 0.000 0.292 322 G HA3 -0.265 3.700 3.960 0.008 0.000 0.292 322 G C 0.513 175.379 174.900 -0.056 0.000 1.040 322 G CA 0.643 45.707 45.100 -0.061 0.000 0.942 322 G HN 0.759 nan 8.290 nan 0.000 0.506 323 S N -0.622 115.010 115.700 -0.114 0.000 2.558 323 S HA 0.439 4.914 4.470 0.008 0.000 0.293 323 S C 1.616 176.249 174.600 0.054 0.000 1.292 323 S CA 0.818 58.993 58.200 -0.042 0.000 1.063 323 S CB 0.748 63.904 63.200 -0.074 0.000 0.831 323 S HN 1.686 nan 8.310 nan 0.000 0.499 324 A N 5.228 128.079 122.820 0.052 0.000 2.307 324 A HA 0.263 4.588 4.320 0.008 0.000 0.218 324 A C 1.480 179.111 177.584 0.078 0.000 1.228 324 A CA -0.120 51.954 52.037 0.061 0.000 0.857 324 A CB -0.039 18.983 19.000 0.038 0.000 0.897 324 A HN 0.858 nan 8.150 nan 0.000 0.495 325 R N -0.509 120.057 120.500 0.110 0.000 2.552 325 R HA 0.126 4.471 4.340 0.008 0.000 0.314 325 R C 1.662 178.010 176.300 0.081 0.000 1.041 325 R CA 0.386 56.534 56.100 0.081 0.000 1.076 325 R CB 0.145 30.482 30.300 0.062 0.000 1.290 325 R HN 0.403 nan 8.270 nan 0.000 0.563 326 G N 0.665 109.540 108.800 0.125 0.000 2.485 326 G HA2 -0.253 3.712 3.960 0.008 0.000 0.221 326 G HA3 -0.253 3.712 3.960 0.008 0.000 0.221 326 G C 1.374 176.135 174.900 -0.231 0.000 1.115 326 G CA 0.914 46.022 45.100 0.013 0.000 0.751 326 G HN 0.446 nan 8.290 nan 0.000 0.567 327 G N 0.452 108.967 108.800 -0.474 0.000 2.470 327 G HA2 -0.259 3.706 3.960 0.008 0.000 0.220 327 G HA3 -0.259 3.706 3.960 0.008 0.000 0.220 327 G C 2.003 176.544 174.900 -0.599 0.000 1.121 327 G CA 1.557 45.955 45.100 -1.170 0.000 0.766 327 G HN 0.759 nan 8.290 nan 0.000 0.553 328 C N -0.335 118.802 119.300 -0.273 0.000 2.435 328 C HA 0.076 4.541 4.460 0.008 0.000 0.279 328 C C 2.735 177.611 174.990 -0.189 0.000 1.321 328 C CA 0.619 59.537 59.018 -0.166 0.000 1.752 328 C CB -1.190 26.506 27.740 -0.074 0.000 1.959 328 C HN 0.189 nan 8.230 nan 0.000 0.500 329 V N 1.984 121.758 119.914 -0.235 0.000 2.287 329 V HA -0.203 3.922 4.120 0.008 0.000 0.248 329 V C 2.857 178.755 176.094 -0.327 0.000 1.053 329 V CA 2.464 64.546 62.300 -0.363 0.000 1.027 329 V CB -0.922 30.503 31.823 -0.663 0.000 0.646 329 V HN 0.548 nan 8.190 nan 0.000 0.447 330 V N -0.161 119.604 119.914 -0.249 0.000 2.427 330 V HA -0.209 3.916 4.120 0.008 0.000 0.248 330 V C 2.499 178.546 176.094 -0.078 0.000 1.051 330 V CA 2.173 64.410 62.300 -0.105 0.000 1.048 330 V CB -0.787 31.041 31.823 0.008 0.000 0.666 330 V HN 0.539 nan 8.190 nan 0.000 0.456 331 S N -0.363 115.270 115.700 -0.112 0.000 2.368 331 S HA -0.146 4.329 4.470 0.008 0.000 0.224 331 S C 2.006 176.575 174.600 -0.051 0.000 1.029 331 S CA 1.431 59.602 58.200 -0.049 0.000 0.988 331 S CB -0.142 63.029 63.200 -0.049 0.000 0.838 331 S HN 0.371 nan 8.310 nan 0.000 0.462 332 V N 1.852 121.714 119.914 -0.087 0.000 2.307 332 V HA -0.126 3.998 4.120 0.008 0.000 0.245 332 V C 2.166 178.214 176.094 -0.077 0.000 1.045 332 V CA 1.639 63.891 62.300 -0.080 0.000 1.024 332 V CB -0.447 31.317 31.823 -0.099 0.000 0.651 332 V HN 0.363 nan 8.190 nan 0.000 0.449 333 V N 0.345 120.195 119.914 -0.106 0.000 2.287 333 V HA -0.243 3.881 4.120 0.008 0.000 0.248 333 V C 2.676 178.746 176.094 -0.040 0.000 1.053 333 V CA 2.459 64.708 62.300 -0.086 0.000 1.027 333 V CB -0.806 30.954 31.823 -0.105 0.000 0.646 333 V HN 0.666 nan 8.190 nan 0.000 0.447 334 E N 0.148 120.335 120.200 -0.021 0.000 2.072 334 E HA -0.253 4.102 4.350 0.008 0.000 0.191 334 E C 2.226 178.827 176.600 0.002 0.000 0.985 334 E CA 1.641 58.044 56.400 0.004 0.000 0.801 334 E CB 0.050 29.767 29.700 0.028 0.000 0.750 334 E HN 0.647 nan 8.360 nan 0.000 0.452 335 E N 0.457 120.655 120.200 -0.004 0.000 2.047 335 E HA -0.075 4.279 4.350 0.008 0.000 0.191 335 E C 2.118 178.717 176.600 -0.002 0.000 0.987 335 E CA 1.229 57.629 56.400 0.000 0.000 0.799 335 E CB -0.204 29.495 29.700 -0.002 0.000 0.752 335 E HN 0.304 nan 8.360 nan 0.000 0.449 336 L N -1.618 119.599 121.223 -0.011 0.000 2.556 336 L HA 0.338 4.683 4.340 0.008 0.000 0.226 336 L C 1.399 178.263 176.870 -0.011 0.000 1.089 336 L CA 0.274 55.108 54.840 -0.008 0.000 0.864 336 L CB 0.139 42.192 42.059 -0.011 0.000 1.067 336 L HN 0.388 nan 8.230 nan 0.000 0.477 337 G N 1.641 110.432 108.800 -0.016 0.000 2.179 337 G HA2 -0.292 3.672 3.960 0.008 0.000 0.257 337 G HA3 -0.292 3.672 3.960 0.008 0.000 0.257 337 G C 0.086 174.973 174.900 -0.022 0.000 1.010 337 G CA 0.103 45.194 45.100 -0.015 0.000 0.736 337 G HN 0.314 nan 8.290 nan 0.000 0.513 338 I N 1.980 122.529 120.570 -0.034 0.000 2.336 338 I HA 0.362 4.536 4.170 0.008 0.000 0.292 338 I C -1.680 174.396 176.117 -0.069 0.000 0.991 338 I CA -2.582 58.691 61.300 -0.044 0.000 1.227 338 I CB 1.668 39.640 38.000 -0.046 0.000 1.366 338 I HN -0.110 nan 8.210 nan 0.000 0.466 339 P HA 0.121 nan 4.420 nan 0.000 0.274 339 P C -0.517 176.700 177.300 -0.139 0.000 1.231 339 P CA -0.296 62.756 63.100 -0.079 0.000 0.790 339 P CB 0.861 32.534 31.700 -0.045 0.000 0.951 340 V N 3.827 123.597 119.914 -0.240 0.000 2.455 340 V HA 0.087 4.212 4.120 0.008 0.000 0.273 340 V C 1.532 177.492 176.094 -0.223 0.000 1.045 340 V CA 0.377 62.450 62.300 -0.378 0.000 0.976 340 V CB 0.365 31.651 31.823 -0.896 0.000 0.993 340 V HN 0.565 nan 8.190 nan 0.000 0.475 341 K N 3.419 123.717 120.400 -0.170 0.000 2.287 341 K HA 0.286 4.610 4.320 0.008 0.000 0.199 341 K C -0.316 175.973 176.600 -0.517 0.000 1.061 341 K CA 0.790 56.913 56.287 -0.274 0.000 0.976 341 K CB 0.442 32.814 32.500 -0.213 0.000 0.898 341 K HN 0.475 nan 8.250 nan 0.000 0.492 342 F N 0.929 120.874 119.950 -0.010 0.000 2.588 342 F HA 0.451 4.981 4.527 0.005 0.000 0.314 342 F C -0.316 175.482 175.800 -0.003 0.000 1.069 342 F CA -1.427 56.587 58.000 0.023 0.000 0.931 342 F CB 1.576 40.569 39.000 -0.013 0.000 1.260 342 F HN -0.167 nan 8.300 nan 0.000 0.465 343 I N -0.215 120.507 120.570 0.254 0.000 2.545 343 I HA 0.885 5.060 4.170 0.008 0.000 0.292 343 I C -0.307 175.888 176.117 0.131 0.000 1.040 343 I CA -0.879 60.519 61.300 0.163 0.000 1.068 343 I CB 2.007 40.155 38.000 0.246 0.000 1.251 343 I HN 0.650 nan 8.210 nan 0.000 0.424 344 G N 4.350 113.182 108.800 0.053 0.000 2.329 344 G HA2 0.492 4.457 3.960 0.008 0.000 0.309 344 G HA3 0.492 4.457 3.960 0.008 0.000 0.309 344 G C 0.283 175.178 174.900 -0.008 0.000 1.110 344 G CA -0.442 44.669 45.100 0.018 0.000 0.923 344 G HN 0.921 nan 8.290 nan 0.000 0.430 345 V N 0.490 120.407 119.914 0.004 0.000 3.159 345 V HA 0.766 4.891 4.120 0.008 0.000 0.333 345 V C 0.668 176.752 176.094 -0.017 0.000 1.424 345 V CA 0.070 62.355 62.300 -0.024 0.000 1.125 345 V CB -0.260 31.567 31.823 0.006 0.000 1.075 345 V HN 1.181 nan 8.190 nan 0.000 0.482 346 G N -0.304 108.491 108.800 -0.009 0.000 2.316 346 G HA2 0.379 4.344 3.960 0.008 0.000 0.296 346 G HA3 0.379 4.344 3.960 0.008 0.000 0.296 346 G C -0.531 174.372 174.900 0.005 0.000 1.399 346 G CA -0.197 44.901 45.100 -0.003 0.000 0.833 346 G HN -0.100 nan 8.290 nan 0.000 0.565 347 E N -0.489 119.716 120.200 0.009 0.000 2.479 347 E HA 0.302 4.657 4.350 0.008 0.000 0.193 347 E C 1.390 178.009 176.600 0.031 0.000 1.049 347 E CA 0.561 56.973 56.400 0.020 0.000 0.870 347 E CB 0.829 30.538 29.700 0.015 0.000 0.944 347 E HN 0.722 nan 8.360 nan 0.000 0.492 348 A N 0.541 123.373 122.820 0.020 0.000 2.271 348 A HA 0.269 4.594 4.320 0.008 0.000 0.288 348 A C 1.603 179.196 177.584 0.014 0.000 1.094 348 A CA -0.446 51.600 52.037 0.015 0.000 0.828 348 A CB 0.763 19.766 19.000 0.004 0.000 1.091 348 A HN -0.039 nan 8.150 nan 0.000 0.493 349 V N 1.211 121.118 119.914 -0.012 0.000 2.407 349 V HA -0.180 3.945 4.120 0.008 0.000 0.248 349 V C 2.379 178.408 176.094 -0.108 0.000 1.055 349 V CA 2.224 64.485 62.300 -0.065 0.000 1.049 349 V CB -1.012 30.673 31.823 -0.229 0.000 0.662 349 V HN 1.000 nan 8.190 nan 0.000 0.455 350 E N -0.006 120.152 120.200 -0.069 0.000 2.478 350 E HA -0.195 4.159 4.350 0.008 0.000 0.198 350 E C 0.763 177.381 176.600 0.030 0.000 1.046 350 E CA 0.962 57.365 56.400 0.004 0.000 0.870 350 E CB -0.345 29.375 29.700 0.034 0.000 0.818 350 E HN 0.531 nan 8.360 nan 0.000 0.527 351 D N 0.952 121.361 120.400 0.016 0.000 2.349 351 D HA 0.050 4.695 4.640 0.008 0.000 0.224 351 D C 0.106 176.428 176.300 0.037 0.000 1.029 351 D CA 0.053 54.072 54.000 0.031 0.000 0.879 351 D CB 0.017 40.830 40.800 0.020 0.000 0.906 351 D HN 0.157 nan 8.370 nan 0.000 0.528 352 L N 1.585 122.820 121.223 0.021 0.000 2.283 352 L HA 0.199 4.543 4.340 0.008 0.000 0.287 352 L C -0.397 176.562 176.870 0.147 0.000 1.073 352 L CA 0.119 54.982 54.840 0.037 0.000 0.822 352 L CB 0.490 42.496 42.059 -0.088 0.000 1.186 352 L HN -0.210 nan 8.230 nan 0.000 0.436 353 Q N 6.081 126.024 119.800 0.238 0.000 2.342 353 Q HA 0.511 4.856 4.340 0.008 0.000 0.267 353 Q C -2.381 173.823 176.000 0.341 0.000 1.038 353 Q CA -2.118 53.846 55.803 0.269 0.000 0.832 353 Q CB 1.840 30.692 28.738 0.189 0.000 1.323 353 Q HN 0.439 nan 8.270 nan 0.000 0.448 354 P HA -0.066 nan 4.420 nan 0.000 0.265 354 P C -1.031 176.278 177.300 0.015 0.000 1.193 354 P CA 0.048 63.095 63.100 -0.089 0.000 0.765 354 P CB 0.264 31.913 31.700 -0.084 0.000 0.823 355 F N 3.427 123.252 119.950 -0.209 0.000 2.495 355 F HA 0.212 4.745 4.527 0.009 0.000 0.365 355 F C 0.503 176.257 175.800 -0.078 0.000 1.090 355 F CA 0.095 58.031 58.000 -0.106 0.000 1.235 355 F CB 0.325 39.237 39.000 -0.147 0.000 1.119 355 F HN 0.185 nan 8.300 nan 0.000 0.562 356 D N 8.343 128.322 120.400 -0.703 0.000 2.420 356 D HA 0.310 4.955 4.640 0.008 0.000 0.255 356 D C -2.155 173.695 176.300 -0.750 0.000 1.185 356 D CA -2.219 51.480 54.000 -0.501 0.000 0.904 356 D CB 1.831 42.494 40.800 -0.229 0.000 1.102 356 D HN 0.196 nan 8.370 nan 0.000 0.534 357 P HA -0.142 nan 4.420 nan 0.000 0.216 357 P C 1.165 178.414 177.300 -0.086 0.000 1.153 357 P CA 0.944 63.837 63.100 -0.344 0.000 0.858 357 P CB 0.475 32.139 31.700 -0.060 0.000 0.789 358 E N -0.305 119.851 120.200 -0.073 0.000 2.051 358 E HA -0.193 4.162 4.350 0.008 0.000 0.192 358 E C 1.953 178.560 176.600 0.012 0.000 0.991 358 E CA 1.239 57.635 56.400 -0.005 0.000 0.799 358 E CB -0.549 29.146 29.700 -0.008 0.000 0.748 358 E HN 0.051 nan 8.360 nan 0.000 0.449 359 A N 0.748 123.558 122.820 -0.016 0.000 1.908 359 A HA -0.198 4.127 4.320 0.008 0.000 0.218 359 A C 2.021 179.644 177.584 0.064 0.000 1.181 359 A CA 1.457 53.523 52.037 0.048 0.000 0.627 359 A CB -0.974 18.048 19.000 0.036 0.000 0.818 359 A HN 0.541 nan 8.150 nan 0.000 0.445 360 F N 0.808 120.660 119.950 -0.162 0.000 2.095 360 F HA -0.179 4.351 4.527 0.006 0.000 0.298 360 F C 2.223 177.957 175.800 -0.111 0.000 1.104 360 F CA 2.116 60.027 58.000 -0.149 0.000 1.232 360 F CB -0.437 38.438 39.000 -0.207 0.000 0.987 360 F HN 0.026 nan 8.300 nan 0.000 0.475 361 V N 1.046 120.920 119.914 -0.066 0.000 2.343 361 V HA -0.333 3.792 4.120 0.008 0.000 0.247 361 V C 2.217 178.300 176.094 -0.018 0.000 1.051 361 V CA 2.142 64.432 62.300 -0.016 0.000 1.036 361 V CB -0.885 31.044 31.823 0.178 0.000 0.654 361 V HN 0.389 nan 8.190 nan 0.000 0.451 362 N N 0.590 119.288 118.700 -0.003 0.000 2.166 362 N HA -0.107 4.638 4.740 0.008 0.000 0.186 362 N C 1.880 177.278 175.510 -0.187 0.000 1.019 362 N CA 1.631 54.707 53.050 0.042 0.000 0.856 362 N CB -0.466 38.126 38.487 0.176 0.000 0.993 362 N HN 0.498 nan 8.380 nan 0.000 0.426 363 A N 1.192 123.769 122.820 -0.406 0.000 1.969 363 A HA -0.069 4.256 4.320 0.008 0.000 0.218 363 A C 2.137 179.209 177.584 -0.853 0.000 1.169 363 A CA 1.070 52.503 52.037 -1.007 0.000 0.635 363 A CB -0.545 18.147 19.000 -0.514 0.000 0.810 363 A HN 0.474 nan 8.150 nan 0.000 0.445 364 I N -6.810 113.312 120.570 -0.748 0.000 3.462 364 I HA 0.271 4.446 4.170 0.008 0.000 0.290 364 I C 1.541 177.253 176.117 -0.675 0.000 1.236 364 I CA 0.695 61.536 61.300 -0.763 0.000 1.418 364 I CB 0.062 37.443 38.000 -1.033 0.000 1.102 364 I HN 0.041 nan 8.210 nan 0.000 0.441 365 F N 1.285 121.089 119.950 -0.243 0.000 2.717 365 F HA 0.407 4.939 4.527 0.007 0.000 0.297 365 F C 1.124 176.866 175.800 -0.096 0.000 1.113 365 F CA -0.095 57.823 58.000 -0.136 0.000 1.319 365 F CB 0.038 38.974 39.000 -0.106 0.000 1.097 365 F HN 0.032 nan 8.300 nan 0.000 0.595 366 S N 0.000 115.726 115.700 0.043 0.000 2.498 366 S HA 0.000 4.475 4.470 0.008 0.000 0.327 366 S CA 0.000 58.262 58.200 0.103 0.000 1.107 366 S CB 0.000 63.261 63.200 0.102 0.000 0.593 366 S HN 0.000 nan 8.310 nan 0.000 0.517